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 2nxg_1_A DATA FIRST_RESID 1002 DATA SEQUENCE EKFLVIAGPN 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 SDAPTALPLS 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 0.000 176.672 176.600 0.120 0.000 1.382 1002 E CA 0.000 56.455 56.400 0.092 0.000 0.976 1002 E CB 0.000 29.752 29.700 0.087 0.000 0.812 1003 K N 2.886 123.350 120.400 0.106 0.000 2.491 1003 K HA 0.054 4.374 4.320 0.000 0.000 0.279 1003 K C -0.150 176.538 176.600 0.147 0.000 1.026 1003 K CA 0.242 56.601 56.287 0.120 0.000 1.070 1003 K CB 0.145 32.700 32.500 0.091 0.000 0.887 1003 K HN 0.430 nan 8.250 nan 0.000 0.481 1004 F N 3.876 123.825 119.950 -0.002 0.000 2.429 1004 F HA 0.127 4.654 4.527 0.000 0.000 0.348 1004 F C -0.080 175.666 175.800 -0.090 0.000 1.109 1004 F CA -0.699 57.285 58.000 -0.027 0.000 1.232 1004 F CB 0.510 39.484 39.000 -0.042 0.000 1.157 1004 F HN 0.319 nan 8.300 nan 0.000 0.564 1005 L N 6.218 127.046 121.223 -0.659 0.000 2.295 1005 L HA 0.540 4.880 4.340 0.000 0.000 0.285 1005 L C -1.229 175.274 176.870 -0.611 0.000 1.035 1005 L CA -0.447 54.085 54.840 -0.513 0.000 0.806 1005 L CB 1.477 43.301 42.059 -0.391 0.000 1.214 1005 L HN 0.393 nan 8.230 nan 0.000 0.426 1006 V N 6.767 126.391 119.914 -0.482 0.000 2.376 1006 V HA 0.443 4.563 4.120 0.000 0.000 0.287 1006 V C -0.092 175.837 176.094 -0.274 0.000 1.015 1006 V CA -0.444 61.618 62.300 -0.396 0.000 0.834 1006 V CB 1.511 33.000 31.823 -0.556 0.000 1.001 1006 V HN 0.544 nan 8.190 nan 0.000 0.428 1007 I N 4.605 125.033 120.570 -0.237 0.000 2.321 1007 I HA 0.823 4.993 4.170 0.000 0.000 0.291 1007 I C 0.282 176.156 176.117 -0.406 0.000 0.998 1007 I CA -0.177 60.960 61.300 -0.272 0.000 1.227 1007 I CB 1.595 39.444 38.000 -0.252 0.000 1.368 1007 I HN 0.700 nan 8.210 nan 0.000 0.466 1008 A N 4.496 127.103 122.820 -0.354 0.000 2.606 1008 A HA 0.996 5.317 4.320 0.000 0.000 0.293 1008 A C -0.479 176.804 177.584 -0.503 0.000 1.082 1008 A CA -0.228 51.571 52.037 -0.396 0.000 0.685 1008 A CB 2.002 20.901 19.000 -0.168 0.000 1.284 1008 A HN 0.935 nan 8.150 nan 0.000 0.408 1009 G N -0.234 108.265 108.800 -0.502 0.000 2.337 1009 G HA2 0.532 4.492 3.960 0.000 0.000 0.298 1009 G HA3 0.532 4.492 3.960 0.000 0.000 0.298 1009 G C -3.556 171.119 174.900 -0.375 0.000 1.335 1009 G CA -0.168 44.541 45.100 -0.651 0.000 0.875 1009 G HN 0.737 nan 8.290 nan 0.000 0.579 1010 P HA 0.163 nan 4.420 nan 0.000 0.274 1010 P C 0.466 177.746 177.300 -0.033 0.000 1.231 1010 P CA -0.096 62.959 63.100 -0.075 0.000 0.790 1010 P CB 1.581 33.273 31.700 -0.013 0.000 0.951 1011 N N 2.014 120.746 118.700 0.053 0.000 2.043 1011 N HA -0.125 4.615 4.740 0.000 0.000 0.193 1011 N C 0.371 175.952 175.510 0.119 0.000 1.037 1011 N CA 1.466 54.573 53.050 0.096 0.000 0.851 1011 N CB -0.239 38.327 38.487 0.132 0.000 1.027 1011 N HN 0.575 nan 8.380 nan 0.000 0.422 1012 A N -0.552 122.366 122.820 0.165 0.000 2.354 1012 A HA 0.556 4.876 4.320 0.000 0.000 0.321 1012 A C -0.533 177.213 177.584 0.270 0.000 1.125 1012 A CA -0.691 51.491 52.037 0.241 0.000 0.799 1012 A CB 0.903 20.136 19.000 0.389 0.000 1.293 1012 A HN 0.255 nan 8.150 nan 0.000 0.452 1013 I N 2.341 123.116 120.570 0.342 0.000 2.268 1013 I HA 0.028 4.198 4.170 0.000 0.000 0.298 1013 I C 0.895 177.306 176.117 0.489 0.000 1.185 1013 I CA 0.246 61.781 61.300 0.392 0.000 1.548 1013 I CB -0.229 38.037 38.000 0.444 0.000 1.492 1013 I HN 0.856 nan 8.210 nan 0.000 0.711 1014 E N 2.810 123.209 120.200 0.332 0.000 2.110 1014 E HA -0.104 4.246 4.350 0.000 0.000 0.193 1014 E C 0.540 177.372 176.600 0.387 0.000 0.988 1014 E CA 0.819 57.362 56.400 0.238 0.000 0.804 1014 E CB 0.136 29.843 29.700 0.011 0.000 0.745 1014 E HN 0.702 nan 8.360 nan 0.000 0.458 1015 S N -1.419 114.479 115.700 0.331 0.000 2.597 1015 S HA 0.123 4.593 4.470 0.000 0.000 0.274 1015 S C 0.155 174.914 174.600 0.265 0.000 1.132 1015 S CA -0.869 57.514 58.200 0.305 0.000 0.835 1015 S CB 1.657 64.956 63.200 0.165 0.000 1.092 1015 S HN 0.077 nan 8.310 nan 0.000 0.457 1016 E N 0.733 121.075 120.200 0.238 0.000 2.153 1016 E HA -0.199 4.151 4.350 0.000 0.000 0.194 1016 E C 1.626 178.273 176.600 0.078 0.000 0.988 1016 E CA 1.538 57.993 56.400 0.092 0.000 0.811 1016 E CB -0.103 29.588 29.700 -0.015 0.000 0.746 1016 E HN 0.753 nan 8.360 nan 0.000 0.466 1017 E N 0.207 120.457 120.200 0.083 0.000 2.051 1017 E HA -0.234 4.116 4.350 0.000 0.000 0.192 1017 E C 2.197 178.831 176.600 0.056 0.000 0.991 1017 E CA 1.164 57.599 56.400 0.058 0.000 0.799 1017 E CB -0.160 29.570 29.700 0.050 0.000 0.748 1017 E HN 0.277 nan 8.360 nan 0.000 0.449 1018 L N 0.703 121.962 121.223 0.059 0.000 2.012 1018 L HA -0.188 4.153 4.340 0.000 0.000 0.210 1018 L C 2.189 179.100 176.870 0.067 0.000 1.073 1018 L CA 1.495 56.346 54.840 0.018 0.000 0.748 1018 L CB -0.614 41.444 42.059 -0.001 0.000 0.891 1018 L HN 0.223 nan 8.230 nan 0.000 0.431 1019 L N -0.778 120.529 121.223 0.139 0.000 2.012 1019 L HA -0.224 4.116 4.340 0.000 0.000 0.210 1019 L C 2.460 179.391 176.870 0.102 0.000 1.073 1019 L CA 1.847 56.821 54.840 0.223 0.000 0.748 1019 L CB -0.879 41.289 42.059 0.183 0.000 0.891 1019 L HN 0.269 nan 8.230 nan 0.000 0.431 1020 L N -1.034 120.240 121.223 0.085 0.000 2.141 1020 L HA -0.229 4.111 4.340 0.000 0.000 0.209 1020 L C 2.547 179.490 176.870 0.122 0.000 1.094 1020 L CA 1.115 56.058 54.840 0.171 0.000 0.763 1020 L CB -0.508 41.634 42.059 0.139 0.000 0.908 1020 L HN 0.313 nan 8.230 nan 0.000 0.437 1021 K N 0.129 120.563 120.400 0.057 0.000 2.062 1021 K HA -0.115 4.205 4.320 0.000 0.000 0.205 1021 K C 1.974 178.553 176.600 -0.035 0.000 1.051 1021 K CA 1.104 57.397 56.287 0.009 0.000 0.941 1021 K CB 0.163 32.659 32.500 -0.007 0.000 0.719 1021 K HN 0.074 nan 8.250 nan 0.000 0.440 1022 V N 0.473 120.393 119.914 0.010 0.000 2.453 1022 V HA -0.095 4.025 4.120 0.000 0.000 0.247 1022 V C 2.355 178.455 176.094 0.011 0.000 1.048 1022 V CA 1.909 64.230 62.300 0.034 0.000 1.049 1022 V CB -0.588 31.306 31.823 0.119 0.000 0.672 1022 V HN 0.565 nan 8.190 nan 0.000 0.457 1023 G N -0.314 108.457 108.800 -0.048 0.000 2.440 1023 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 1023 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 1023 G C 1.498 175.746 174.900 -1.086 0.000 1.154 1023 G CA 1.048 45.858 45.100 -0.483 0.000 0.767 1023 G HN 0.578 nan 8.290 nan 0.000 0.552 1024 E N 0.142 119.720 120.200 -1.036 0.000 2.058 1024 E HA -0.214 4.136 4.350 0.000 0.000 0.194 1024 E C 2.295 178.627 176.600 -0.447 0.000 0.997 1024 E CA 1.518 57.423 56.400 -0.826 0.000 0.801 1024 E CB -0.137 29.427 29.700 -0.227 0.000 0.746 1024 E HN 0.412 nan 8.360 nan 0.000 0.450 1025 E N 0.766 120.794 120.200 -0.288 0.000 2.072 1025 E HA -0.147 4.203 4.350 0.000 0.000 0.191 1025 E C 1.954 178.419 176.600 -0.225 0.000 0.985 1025 E CA 1.356 57.642 56.400 -0.191 0.000 0.801 1025 E CB -0.303 29.328 29.700 -0.115 0.000 0.750 1025 E HN 0.430 nan 8.360 nan 0.000 0.452 1026 I N 0.285 120.713 120.570 -0.237 0.000 2.286 1026 I HA -0.255 3.915 4.170 0.000 0.000 0.248 1026 I C 2.294 178.167 176.117 -0.406 0.000 1.115 1026 I CA 1.253 62.391 61.300 -0.270 0.000 1.392 1026 I CB -0.307 37.648 38.000 -0.076 0.000 1.065 1026 I HN 0.093 nan 8.210 nan 0.000 0.418 1027 K N 1.548 121.721 120.400 -0.378 0.000 2.057 1027 K HA -0.200 4.120 4.320 0.000 0.000 0.207 1027 K C 2.213 178.665 176.600 -0.246 0.000 1.049 1027 K CA 1.519 57.632 56.287 -0.291 0.000 0.931 1027 K CB -0.320 32.001 32.500 -0.299 0.000 0.714 1027 K HN 0.079 nan 8.250 nan 0.000 0.440 1028 R N 0.103 120.461 120.500 -0.236 0.000 2.091 1028 R HA -0.074 4.266 4.340 0.000 0.000 0.238 1028 R C 2.186 178.353 176.300 -0.222 0.000 1.136 1028 R CA 1.704 57.695 56.100 -0.181 0.000 0.959 1028 R CB -0.326 29.887 30.300 -0.146 0.000 0.856 1028 R HN 0.246 nan 8.270 nan 0.000 0.437 1029 L N 0.603 121.658 121.223 -0.280 0.000 2.141 1029 L HA -0.130 4.210 4.340 0.000 0.000 0.209 1029 L C 2.600 179.249 176.870 -0.369 0.000 1.094 1029 L CA 1.437 56.120 54.840 -0.262 0.000 0.763 1029 L CB -0.484 41.469 42.059 -0.177 0.000 0.908 1029 L HN 0.349 nan 8.230 nan 0.000 0.437 1030 S N -0.962 114.355 115.700 -0.639 0.000 2.423 1030 S HA -0.136 4.334 4.470 0.000 0.000 0.231 1030 S C 1.762 176.338 174.600 -0.040 0.000 1.014 1030 S CA 0.734 58.718 58.200 -0.361 0.000 0.965 1030 S CB -0.203 62.843 63.200 -0.256 0.000 0.785 1030 S HN 0.371 nan 8.310 nan 0.000 0.495 1031 E N 1.642 121.777 120.200 -0.109 0.000 2.152 1031 E HA 0.012 4.362 4.350 0.000 0.000 0.192 1031 E C 1.945 178.493 176.600 -0.087 0.000 0.983 1031 E CA 0.848 57.209 56.400 -0.065 0.000 0.818 1031 E CB -0.230 29.424 29.700 -0.077 0.000 0.758 1031 E HN 0.726 nan 8.360 nan 0.000 0.467 1032 K N -0.034 120.249 120.400 -0.194 0.000 2.005 1032 K HA -0.001 4.319 4.320 0.000 0.000 0.206 1032 K C 0.406 176.843 176.600 -0.272 0.000 1.044 1032 K CA 0.460 56.541 56.287 -0.342 0.000 0.942 1032 K CB -0.011 32.084 32.500 -0.676 0.000 0.727 1032 K HN -0.041 nan 8.250 nan 0.000 0.439 1033 F N 2.487 122.513 119.950 0.127 0.000 2.626 1033 F HA 0.189 4.716 4.527 0.000 0.000 0.353 1033 F C 0.906 176.849 175.800 0.237 0.000 1.230 1033 F CA -0.366 57.759 58.000 0.208 0.000 1.298 1033 F CB 0.533 39.742 39.000 0.348 0.000 1.670 1033 F HN -0.038 nan 8.300 nan 0.000 0.633 1034 K N 0.890 121.441 120.400 0.252 0.000 2.362 1034 K HA -0.136 4.184 4.320 0.000 0.000 0.200 1034 K C 1.789 178.506 176.600 0.195 0.000 1.046 1034 K CA 0.856 57.261 56.287 0.197 0.000 0.952 1034 K CB 0.025 32.592 32.500 0.112 0.000 0.753 1034 K HN 0.516 nan 8.250 nan 0.000 0.466 1035 E N 0.834 121.159 120.200 0.207 0.000 2.476 1035 E HA -0.004 4.346 4.350 0.000 0.000 0.191 1035 E C -0.114 176.582 176.600 0.161 0.000 1.064 1035 E CA 0.188 56.683 56.400 0.158 0.000 0.866 1035 E CB 0.220 29.998 29.700 0.131 0.000 0.952 1035 E HN -0.097 nan 8.360 nan 0.000 0.492 1036 V N 1.435 121.467 119.914 0.197 0.000 2.628 1036 V HA 0.238 4.358 4.120 0.000 0.000 0.306 1036 V C -0.272 175.849 176.094 0.045 0.000 1.045 1036 V CA -0.905 61.433 62.300 0.065 0.000 0.905 1036 V CB 1.836 33.585 31.823 -0.123 0.000 0.997 1036 V HN 0.167 nan 8.190 nan 0.000 0.436 1037 E N 3.264 123.427 120.200 -0.063 0.000 2.115 1037 E HA 0.430 4.781 4.350 0.000 0.000 0.282 1037 E C -1.501 175.024 176.600 -0.124 0.000 0.987 1037 E CA -0.437 55.967 56.400 0.006 0.000 0.797 1037 E CB 0.663 30.370 29.700 0.012 0.000 1.086 1037 E HN 0.488 nan 8.360 nan 0.000 0.397 1038 F N 2.950 122.929 119.950 0.048 0.000 2.397 1038 F HA 0.379 4.907 4.527 0.000 0.000 0.331 1038 F C -0.064 175.747 175.800 0.019 0.000 1.090 1038 F CA -0.629 57.387 58.000 0.027 0.000 1.065 1038 F CB 1.597 40.629 39.000 0.052 0.000 1.184 1038 F HN 0.141 nan 8.300 nan 0.000 0.499 1039 V N 3.877 123.879 119.914 0.146 0.000 2.525 1039 V HA 0.226 4.346 4.120 0.000 0.000 0.299 1039 V C -0.823 175.330 176.094 0.098 0.000 1.034 1039 V CA -1.026 61.332 62.300 0.096 0.000 0.863 1039 V CB 1.610 33.423 31.823 -0.016 0.000 0.999 1039 V HN 0.560 nan 8.190 nan 0.000 0.423 1040 F N 5.749 125.711 119.950 0.021 0.000 2.456 1040 F HA 0.537 5.064 4.527 0.000 0.000 0.358 1040 F C 0.259 176.045 175.800 -0.023 0.000 1.095 1040 F CA 0.300 58.297 58.000 -0.006 0.000 1.216 1040 F CB 0.521 39.530 39.000 0.015 0.000 1.125 1040 F HN 0.402 nan 8.300 nan 0.000 0.549 1041 K N 4.550 124.581 120.400 -0.615 0.000 2.316 1041 K HA 0.604 4.924 4.320 0.000 0.000 0.251 1041 K C -1.689 174.648 176.600 -0.438 0.000 0.934 1041 K CA -0.508 55.555 56.287 -0.374 0.000 0.802 1041 K CB 1.851 34.126 32.500 -0.375 0.000 1.171 1041 K HN 0.675 nan 8.250 nan 0.000 0.426 1042 S N 1.351 116.997 115.700 -0.090 0.000 2.596 1042 S HA 0.233 4.704 4.470 0.000 0.000 0.305 1042 S C -1.712 172.959 174.600 0.118 0.000 1.086 1042 S CA -0.535 57.678 58.200 0.022 0.000 0.909 1042 S CB 0.816 64.096 63.200 0.134 0.000 1.106 1042 S HN 0.508 nan 8.310 nan 0.000 0.450 1043 S N 3.899 119.652 115.700 0.088 0.000 2.499 1043 S HA 0.311 4.781 4.470 0.000 0.000 0.275 1043 S C 0.988 175.633 174.600 0.076 0.000 1.257 1043 S CA -0.500 57.707 58.200 0.013 0.000 1.050 1043 S CB 0.054 63.232 63.200 -0.037 0.000 0.937 1043 S HN 0.696 nan 8.310 nan 0.000 0.490 1044 F N 0.691 120.738 119.950 0.162 0.000 2.661 1044 F HA 0.393 4.920 4.527 0.000 0.000 0.298 1044 F C 0.425 176.297 175.800 0.120 0.000 1.137 1044 F CA -0.299 57.803 58.000 0.170 0.000 1.454 1044 F CB -0.078 39.013 39.000 0.152 0.000 1.103 1044 F HN 0.448 nan 8.300 nan 0.000 0.577 1045 D N 0.136 120.345 120.400 -0.318 0.000 2.878 1045 D HA 0.212 4.852 4.640 0.000 0.000 0.211 1045 D C -1.534 174.569 176.300 -0.329 0.000 1.271 1045 D CA -0.650 53.199 54.000 -0.252 0.000 0.845 1045 D CB 1.239 41.947 40.800 -0.152 0.000 1.679 1045 D HN -0.154 nan 8.370 nan 0.000 0.536 1046 K N 2.934 123.173 120.400 -0.270 0.000 2.231 1046 K HA 0.542 4.862 4.320 0.000 0.000 0.255 1046 K C 0.300 176.724 176.600 -0.295 0.000 1.108 1046 K CA -0.383 55.766 56.287 -0.229 0.000 0.997 1046 K CB 0.970 33.407 32.500 -0.105 0.000 1.549 1046 K HN 0.444 nan 8.250 nan 0.000 0.419 1047 A N 2.570 125.092 122.820 -0.496 0.000 2.238 1047 A HA -0.058 4.262 4.320 0.000 0.000 0.208 1047 A C 0.910 178.379 177.584 -0.192 0.000 1.177 1047 A CA 0.415 52.206 52.037 -0.410 0.000 0.804 1047 A CB -0.619 17.966 19.000 -0.692 0.000 0.823 1047 A HN 0.805 nan 8.150 nan 0.000 0.482 1048 N N -1.411 117.216 118.700 -0.122 0.000 2.377 1048 N HA 0.127 4.868 4.740 0.000 0.000 0.259 1048 N C -0.283 175.253 175.510 0.043 0.000 1.332 1048 N CA -0.758 52.304 53.050 0.021 0.000 0.877 1048 N CB 0.514 39.085 38.487 0.140 0.000 1.299 1048 N HN -0.064 nan 8.380 nan 0.000 0.501 1049 R N 0.561 121.056 120.500 -0.009 0.000 2.811 1049 R HA 0.084 4.424 4.340 0.000 0.000 0.265 1049 R C 0.947 177.264 176.300 0.028 0.000 1.026 1049 R CA 0.076 56.184 56.100 0.013 0.000 1.142 1049 R CB 0.438 30.736 30.300 -0.003 0.000 1.027 1049 R HN 0.197 nan 8.270 nan 0.000 0.465 1050 S N 0.249 115.973 115.700 0.040 0.000 2.357 1050 S HA -0.087 4.383 4.470 0.000 0.000 0.221 1050 S C 1.034 175.633 174.600 -0.002 0.000 1.031 1050 S CA 0.979 59.197 58.200 0.030 0.000 0.982 1050 S CB 0.034 63.258 63.200 0.040 0.000 0.853 1050 S HN 0.639 nan 8.310 nan 0.000 0.458 1051 S N 0.096 115.795 115.700 -0.002 0.000 2.525 1051 S HA 0.382 4.852 4.470 0.000 0.000 0.290 1051 S C 0.684 175.237 174.600 -0.079 0.000 1.152 1051 S CA -0.694 57.483 58.200 -0.038 0.000 1.072 1051 S CB 0.963 64.169 63.200 0.011 0.000 1.027 1051 S HN 0.175 nan 8.310 nan 0.000 0.500 1052 I N 4.012 124.468 120.570 -0.191 0.000 2.756 1052 I HA -0.023 4.147 4.170 0.000 0.000 0.262 1052 I C 1.323 177.337 176.117 -0.172 0.000 1.225 1052 I CA 1.738 62.910 61.300 -0.212 0.000 1.472 1052 I CB -0.352 37.470 38.000 -0.297 0.000 1.094 1052 I HN 0.841 nan 8.210 nan 0.000 0.454 1053 H N -1.383 117.691 119.070 0.006 0.000 2.539 1053 H HA 0.284 4.840 4.556 0.000 0.000 0.269 1053 H C 1.061 176.407 175.328 0.030 0.000 0.980 1053 H CA -0.113 55.944 56.048 0.015 0.000 1.152 1053 H CB 0.158 29.930 29.762 0.018 0.000 1.407 1053 H HN 0.189 nan 8.280 nan 0.000 0.564 1054 S N 0.581 116.352 115.700 0.119 0.000 2.632 1054 S HA 0.069 4.539 4.470 0.000 0.000 0.267 1054 S C -0.197 174.471 174.600 0.114 0.000 1.276 1054 S CA -0.775 57.495 58.200 0.118 0.000 0.998 1054 S CB 0.758 64.012 63.200 0.089 0.000 0.953 1054 S HN 0.209 nan 8.310 nan 0.000 0.547 1055 F N 1.633 121.585 119.950 0.003 0.000 2.563 1055 F HA 0.149 4.676 4.527 0.000 0.000 0.363 1055 F C 1.353 177.127 175.800 -0.042 0.000 1.123 1055 F CA 0.483 58.468 58.000 -0.025 0.000 1.307 1055 F CB 0.439 39.426 39.000 -0.022 0.000 1.115 1055 F HN 0.559 nan 8.300 nan 0.000 0.592 1056 R N 2.586 122.518 120.500 -0.946 0.000 2.302 1056 R HA 0.462 4.802 4.340 0.000 0.000 0.187 1056 R C 0.395 176.150 176.300 -0.907 0.000 0.904 1056 R CA 0.108 55.804 56.100 -0.673 0.000 1.105 1056 R CB 0.519 30.584 30.300 -0.393 0.000 1.239 1056 R HN 0.894 nan 8.270 nan 0.000 0.620 1057 G N -0.602 107.371 108.800 -1.378 0.000 2.362 1057 G HA2 -0.045 3.915 3.960 0.000 0.000 0.288 1057 G HA3 -0.045 3.915 3.960 0.000 0.000 0.288 1057 G C -1.241 173.277 174.900 -0.637 0.000 1.305 1057 G CA -0.848 43.748 45.100 -0.839 0.000 0.910 1057 G HN 0.322 nan 8.290 nan 0.000 0.518 1058 H N 0.135 119.198 119.070 -0.011 0.000 2.486 1058 H HA 0.520 5.076 4.556 0.000 0.000 0.284 1058 H C 1.029 176.390 175.328 0.055 0.000 1.103 1058 H CA 0.865 56.866 56.048 -0.079 0.000 1.089 1058 H CB 0.687 30.187 29.762 -0.438 0.000 1.603 1058 H HN 1.717 nan 8.280 nan 0.000 0.557 1059 G N 0.342 109.265 108.800 0.205 0.000 2.663 1059 G HA2 -0.217 3.744 3.960 0.000 0.000 0.686 1059 G HA3 -0.217 3.744 3.960 0.000 0.000 0.686 1059 G C 0.248 175.318 174.900 0.283 0.000 1.246 1059 G CA -0.312 44.933 45.100 0.242 0.000 0.795 1059 G HN 0.210 nan 8.290 nan 0.000 0.627 1060 L N 0.874 122.184 121.223 0.145 0.000 2.017 1060 L HA 0.019 4.359 4.340 0.000 0.000 0.208 1060 L C 2.419 179.216 176.870 -0.123 0.000 1.073 1060 L CA 3.255 57.931 54.840 -0.275 0.000 0.745 1060 L CB -0.937 40.874 42.059 -0.413 0.000 0.894 1060 L HN 1.016 nan 8.230 nan 0.000 0.432 1061 E N -1.008 119.209 120.200 0.028 0.000 2.038 1061 E HA -0.339 4.012 4.350 0.000 0.000 0.195 1061 E C 2.269 178.925 176.600 0.093 0.000 1.000 1061 E CA 1.946 58.377 56.400 0.051 0.000 0.803 1061 E CB -0.532 29.219 29.700 0.086 0.000 0.750 1061 E HN 0.535 nan 8.360 nan 0.000 0.448 1062 Y N 0.570 120.907 120.300 0.062 0.000 2.128 1062 Y HA -0.165 4.385 4.550 0.000 0.000 0.284 1062 Y C 2.134 178.099 175.900 0.109 0.000 1.154 1062 Y CA 2.232 60.386 58.100 0.090 0.000 1.149 1062 Y CB -0.772 37.773 38.460 0.141 0.000 0.976 1062 Y HN 0.152 nan 8.280 nan 0.000 0.505 1063 G N -0.544 108.440 108.800 0.306 0.000 2.446 1063 G HA2 -0.266 3.695 3.960 0.000 0.000 0.217 1063 G HA3 -0.266 3.695 3.960 0.000 0.000 0.217 1063 G C 1.701 176.659 174.900 0.096 0.000 1.168 1063 G CA 1.515 46.777 45.100 0.270 0.000 0.771 1063 G HN 0.369 nan 8.290 nan 0.000 0.551 1064 V N 0.873 120.790 119.914 0.005 0.000 2.407 1064 V HA -0.167 3.953 4.120 0.000 0.000 0.248 1064 V C 2.665 178.734 176.094 -0.043 0.000 1.055 1064 V CA 2.295 64.578 62.300 -0.029 0.000 1.049 1064 V CB -0.391 31.382 31.823 -0.083 0.000 0.662 1064 V HN 0.475 nan 8.190 nan 0.000 0.455 1065 K N 0.407 120.757 120.400 -0.083 0.000 2.002 1065 K HA -0.168 4.152 4.320 0.000 0.000 0.209 1065 K C 2.228 178.733 176.600 -0.159 0.000 1.048 1065 K CA 1.610 57.821 56.287 -0.125 0.000 0.930 1065 K CB -0.383 32.017 32.500 -0.167 0.000 0.714 1065 K HN 0.398 nan 8.250 nan 0.000 0.438 1066 A N 1.353 124.035 122.820 -0.229 0.000 1.902 1066 A HA -0.128 4.192 4.320 0.000 0.000 0.217 1066 A C 2.151 179.691 177.584 -0.073 0.000 1.181 1066 A CA 1.385 53.311 52.037 -0.185 0.000 0.623 1066 A CB -0.659 18.228 19.000 -0.189 0.000 0.818 1066 A HN 0.342 nan 8.150 nan 0.000 0.443 1067 L N -1.145 120.075 121.223 -0.005 0.000 2.046 1067 L HA -0.185 4.155 4.340 0.000 0.000 0.208 1067 L C 2.805 179.658 176.870 -0.029 0.000 1.077 1067 L CA 1.789 56.647 54.840 0.030 0.000 0.747 1067 L CB -0.508 41.618 42.059 0.112 0.000 0.896 1067 L HN 0.486 nan 8.230 nan 0.000 0.432 1068 R N 0.747 121.226 120.500 -0.036 0.000 2.105 1068 R HA -0.246 4.095 4.340 0.000 0.000 0.239 1068 R C 2.331 178.584 176.300 -0.078 0.000 1.135 1068 R CA 1.731 57.803 56.100 -0.047 0.000 0.967 1068 R CB -0.047 30.225 30.300 -0.047 0.000 0.861 1068 R HN 0.044 nan 8.270 nan 0.000 0.442 1069 K N 0.241 120.580 120.400 -0.101 0.000 2.057 1069 K HA -0.085 4.235 4.320 0.000 0.000 0.207 1069 K C 1.801 178.305 176.600 -0.160 0.000 1.049 1069 K CA 1.706 57.915 56.287 -0.130 0.000 0.931 1069 K CB -0.430 31.991 32.500 -0.131 0.000 0.714 1069 K HN 0.089 nan 8.250 nan 0.000 0.440 1070 V N 1.287 121.109 119.914 -0.153 0.000 2.343 1070 V HA -0.236 3.885 4.120 0.000 0.000 0.247 1070 V C 2.486 178.531 176.094 -0.082 0.000 1.051 1070 V CA 2.205 64.412 62.300 -0.155 0.000 1.036 1070 V CB -0.511 31.033 31.823 -0.465 0.000 0.654 1070 V HN 0.471 nan 8.190 nan 0.000 0.451 1071 K N -0.002 120.351 120.400 -0.079 0.000 2.097 1071 K HA -0.204 4.116 4.320 0.000 0.000 0.205 1071 K C 2.053 178.624 176.600 -0.048 0.000 1.050 1071 K CA 1.766 58.037 56.287 -0.027 0.000 0.938 1071 K CB -0.079 32.416 32.500 -0.007 0.000 0.718 1071 K HN 0.582 nan 8.250 nan 0.000 0.442 1072 E N 0.347 120.491 120.200 -0.092 0.000 2.046 1072 E HA -0.187 4.163 4.350 0.000 0.000 0.190 1072 E C 1.986 178.479 176.600 -0.179 0.000 0.982 1072 E CA 1.109 57.443 56.400 -0.111 0.000 0.800 1072 E CB 0.047 29.681 29.700 -0.111 0.000 0.756 1072 E HN 0.398 nan 8.360 nan 0.000 0.449 1073 E N -0.417 119.596 120.200 -0.312 0.000 2.152 1073 E HA -0.128 4.222 4.350 0.000 0.000 0.192 1073 E C 0.984 177.183 176.600 -0.669 0.000 0.983 1073 E CA 0.843 56.902 56.400 -0.569 0.000 0.818 1073 E CB 0.192 29.365 29.700 -0.877 0.000 0.758 1073 E HN 0.162 nan 8.360 nan 0.000 0.467 1074 F N -1.286 118.608 119.950 -0.093 0.000 2.746 1074 F HA 0.353 4.880 4.527 0.000 0.000 0.313 1074 F C 1.272 177.040 175.800 -0.054 0.000 1.095 1074 F CA 0.378 58.330 58.000 -0.080 0.000 1.224 1074 F CB 1.067 40.002 39.000 -0.109 0.000 1.060 1074 F HN 0.057 nan 8.300 nan 0.000 0.584 1075 G N 1.634 110.484 108.800 0.083 0.000 2.221 1075 G HA2 -0.259 3.701 3.960 0.000 0.000 0.265 1075 G HA3 -0.259 3.701 3.960 0.000 0.000 0.265 1075 G C -0.385 174.568 174.900 0.089 0.000 1.041 1075 G CA -0.204 44.934 45.100 0.063 0.000 0.807 1075 G HN 0.115 nan 8.290 nan 0.000 0.502 1076 L N -0.106 121.180 121.223 0.105 0.000 2.334 1076 L HA 0.537 4.877 4.340 0.000 0.000 0.275 1076 L C 1.022 177.960 176.870 0.114 0.000 1.036 1076 L CA -0.830 54.082 54.840 0.119 0.000 0.807 1076 L CB 1.206 43.343 42.059 0.130 0.000 1.231 1076 L HN 0.160 nan 8.230 nan 0.000 0.438 1077 K N 2.208 122.685 120.400 0.129 0.000 2.276 1077 K HA 0.401 4.721 4.320 0.000 0.000 0.259 1077 K C -0.732 175.954 176.600 0.143 0.000 1.001 1077 K CA -0.295 56.059 56.287 0.113 0.000 0.927 1077 K CB 0.704 33.264 32.500 0.099 0.000 0.969 1077 K HN 0.306 nan 8.250 nan 0.000 0.490 1078 I N 0.801 121.446 120.570 0.124 0.000 2.689 1078 I HA 0.250 4.420 4.170 0.000 0.000 0.299 1078 I C -0.044 176.143 176.117 0.117 0.000 1.059 1078 I CA -0.408 60.987 61.300 0.159 0.000 1.055 1078 I CB 1.913 40.000 38.000 0.145 0.000 1.243 1078 I HN 0.575 nan 8.210 nan 0.000 0.425 1079 T N 3.057 117.684 114.554 0.121 0.000 2.933 1079 T HA 0.656 5.006 4.350 0.000 0.000 0.305 1079 T C -0.996 173.763 174.700 0.099 0.000 1.092 1079 T CA -0.203 61.946 62.100 0.081 0.000 1.008 1079 T CB 1.717 70.607 68.868 0.036 0.000 1.102 1079 T HN 0.848 nan 8.240 nan 0.000 0.469 1080 T N 2.248 116.861 114.554 0.098 0.000 2.821 1080 T HA 0.574 4.924 4.350 0.000 0.000 0.306 1080 T C -2.086 172.636 174.700 0.037 0.000 1.313 1080 T CA -0.694 61.469 62.100 0.106 0.000 1.012 1080 T CB 1.535 70.542 68.868 0.231 0.000 1.298 1080 T HN 0.806 nan 8.240 nan 0.000 0.502 1081 D N 2.210 122.564 120.400 -0.077 0.000 2.198 1081 D HA 0.554 5.194 4.640 0.000 0.000 0.247 1081 D C 0.216 176.238 176.300 -0.462 0.000 1.010 1081 D CA -0.701 53.164 54.000 -0.225 0.000 0.880 1081 D CB 1.092 41.749 40.800 -0.239 0.000 1.209 1081 D HN 0.785 nan 8.370 nan 0.000 0.451 1082 I N -2.382 117.910 120.570 -0.463 0.000 2.750 1082 I HA 0.424 4.594 4.170 0.000 0.000 0.308 1082 I C -0.033 175.611 176.117 -0.787 0.000 1.016 1082 I CA -0.865 60.130 61.300 -0.508 0.000 1.098 1082 I CB 2.105 39.983 38.000 -0.203 0.000 1.279 1082 I HN 0.330 nan 8.210 nan 0.000 0.454 1083 H N 1.368 120.387 119.070 -0.086 0.000 3.255 1083 H HA 0.449 5.005 4.556 0.000 0.000 0.256 1083 H C -0.383 174.917 175.328 -0.047 0.000 1.049 1083 H CA 0.004 56.012 56.048 -0.066 0.000 1.202 1083 H CB 1.131 30.858 29.762 -0.058 0.000 1.497 1083 H HN 0.652 nan 8.280 nan 0.000 0.503 1084 E N 0.084 120.243 120.200 -0.069 0.000 2.383 1084 E HA 0.271 4.621 4.350 0.000 0.000 0.275 1084 E C 0.135 176.634 176.600 -0.169 0.000 0.918 1084 E CA -0.405 55.966 56.400 -0.048 0.000 0.764 1084 E CB 2.727 32.490 29.700 0.106 0.000 1.252 1084 E HN -0.152 nan 8.360 nan 0.000 0.449 1085 S N 1.449 117.150 115.700 0.001 0.000 2.372 1085 S HA -0.184 4.286 4.470 0.000 0.000 0.227 1085 S C 1.589 176.201 174.600 0.020 0.000 1.044 1085 S CA 1.926 60.141 58.200 0.024 0.000 1.050 1085 S CB -0.294 62.965 63.200 0.099 0.000 0.901 1085 S HN 0.740 nan 8.310 nan 0.000 0.447 1086 W N 1.868 123.197 121.300 0.048 0.000 2.424 1086 W HA -0.111 4.549 4.660 0.000 0.000 0.264 1086 W C 1.175 177.717 176.519 0.037 0.000 1.229 1086 W CA 0.826 58.195 57.345 0.039 0.000 1.208 1086 W CB -0.872 28.610 29.460 0.037 0.000 1.127 1086 W HN 0.423 nan 8.180 nan 0.000 0.588 1087 Q N 0.806 120.186 119.800 -0.699 0.000 2.378 1087 Q HA 0.039 4.380 4.340 0.000 0.000 0.205 1087 Q C 2.679 178.532 176.000 -0.245 0.000 0.954 1087 Q CA 1.123 56.533 55.803 -0.656 0.000 0.901 1087 Q CB -0.243 28.038 28.738 -0.761 0.000 0.981 1087 Q HN 0.314 nan 8.270 nan 0.000 0.483 1088 A N 1.707 124.442 122.820 -0.143 0.000 1.883 1088 A HA -0.283 4.037 4.320 0.000 0.000 0.217 1088 A C 1.965 179.535 177.584 -0.024 0.000 1.186 1088 A CA 1.719 53.720 52.037 -0.059 0.000 0.624 1088 A CB -0.457 18.528 19.000 -0.025 0.000 0.822 1088 A HN 0.424 nan 8.150 nan 0.000 0.444 1089 E N -0.382 119.821 120.200 0.005 0.000 2.017 1089 E HA -0.149 4.201 4.350 0.000 0.000 0.193 1089 E C -0.499 176.108 176.600 0.011 0.000 0.997 1089 E CA 1.408 57.823 56.400 0.024 0.000 0.804 1089 E CB -0.579 29.154 29.700 0.056 0.000 0.757 1089 E HN 0.491 nan 8.360 nan 0.000 0.448 1090 P HA -0.109 nan 4.420 nan 0.000 0.218 1090 P C 1.606 178.876 177.300 -0.051 0.000 1.149 1090 P CA 0.976 64.069 63.100 -0.012 0.000 0.817 1090 P CB 0.034 31.736 31.700 0.004 0.000 0.785 1091 V N 0.965 120.832 119.914 -0.078 0.000 2.427 1091 V HA -0.154 3.966 4.120 0.000 0.000 0.248 1091 V C 2.797 178.886 176.094 -0.009 0.000 1.051 1091 V CA 1.903 64.166 62.300 -0.062 0.000 1.048 1091 V CB -1.627 30.172 31.823 -0.040 0.000 0.666 1091 V HN 0.096 nan 8.190 nan 0.000 0.456 1092 A N -0.470 122.348 122.820 -0.003 0.000 2.125 1092 A HA -0.219 4.101 4.320 0.000 0.000 0.219 1092 A C 2.068 179.660 177.584 0.014 0.000 1.156 1092 A CA 1.510 53.554 52.037 0.013 0.000 0.671 1092 A CB -0.446 18.563 19.000 0.014 0.000 0.794 1092 A HN 0.655 nan 8.150 nan 0.000 0.459 1093 E N -1.251 118.953 120.200 0.006 0.000 2.274 1093 E HA -0.038 4.312 4.350 0.000 0.000 0.194 1093 E C 1.546 178.151 176.600 0.009 0.000 0.996 1093 E CA 1.071 57.475 56.400 0.006 0.000 0.840 1093 E CB 0.088 29.788 29.700 -0.001 0.000 0.772 1093 E HN 0.448 nan 8.360 nan 0.000 0.491 1094 V N -0.356 119.566 119.914 0.014 0.000 3.251 1094 V HA 0.311 4.432 4.120 0.000 0.000 0.239 1094 V C 0.060 176.180 176.094 0.044 0.000 1.332 1094 V CA 0.358 62.672 62.300 0.023 0.000 1.224 1094 V CB 0.822 32.656 31.823 0.019 0.000 1.004 1094 V HN 0.099 nan 8.190 nan 0.000 0.464 1095 A N 0.660 123.510 122.820 0.050 0.000 2.454 1095 A HA 0.254 4.575 4.320 0.000 0.000 0.260 1095 A C 0.786 178.405 177.584 0.058 0.000 1.106 1095 A CA 0.391 52.467 52.037 0.066 0.000 0.780 1095 A CB -0.041 19.001 19.000 0.071 0.000 1.044 1095 A HN 0.552 nan 8.150 nan 0.000 0.498 1096 D N 1.476 121.915 120.400 0.065 0.000 2.213 1096 D HA 0.091 4.731 4.640 0.000 0.000 0.205 1096 D C 0.108 176.450 176.300 0.070 0.000 0.961 1096 D CA 1.295 55.334 54.000 0.064 0.000 0.853 1096 D CB 0.287 41.127 40.800 0.068 0.000 0.967 1096 D HN 0.562 nan 8.370 nan 0.000 0.496 1097 I N 1.633 122.241 120.570 0.063 0.000 2.466 1097 I HA 0.280 4.450 4.170 0.000 0.000 0.289 1097 I C -0.472 175.677 176.117 0.053 0.000 1.026 1097 I CA -0.604 60.734 61.300 0.064 0.000 1.078 1097 I CB 2.741 40.752 38.000 0.018 0.000 1.249 1097 I HN -0.302 nan 8.210 nan 0.000 0.429 1098 I N 5.738 126.341 120.570 0.053 0.000 2.315 1098 I HA 0.228 4.398 4.170 0.000 0.000 0.291 1098 I C 0.101 176.227 176.117 0.015 0.000 1.006 1098 I CA -0.278 61.041 61.300 0.031 0.000 1.265 1098 I CB 1.356 39.369 38.000 0.022 0.000 1.387 1098 I HN 0.600 nan 8.210 nan 0.000 0.475 1099 Q N 6.549 126.343 119.800 -0.010 0.000 2.241 1099 Q HA 0.417 4.757 4.340 0.000 0.000 0.254 1099 Q C -1.163 174.785 176.000 -0.087 0.000 0.917 1099 Q CA -0.720 55.059 55.803 -0.039 0.000 0.919 1099 Q CB 1.428 30.149 28.738 -0.029 0.000 1.237 1099 Q HN 0.469 nan 8.270 nan 0.000 0.434 1100 I N 6.379 126.898 120.570 -0.085 0.000 2.339 1100 I HA 0.356 4.526 4.170 0.000 0.000 0.290 1100 I C -2.185 173.858 176.117 -0.123 0.000 0.994 1100 I CA -2.749 58.494 61.300 -0.095 0.000 1.191 1100 I CB 0.826 38.794 38.000 -0.053 0.000 1.343 1100 I HN 0.548 nan 8.210 nan 0.000 0.458 1101 P HA 0.046 nan 4.420 nan 0.000 0.267 1101 P C 0.632 177.837 177.300 -0.159 0.000 1.201 1101 P CA 0.126 63.131 63.100 -0.158 0.000 0.775 1101 P CB 0.866 32.524 31.700 -0.069 0.000 0.854 1102 A N 2.330 124.977 122.820 -0.288 0.000 1.883 1102 A HA -0.213 4.107 4.320 0.000 0.000 0.217 1102 A C 1.689 179.252 177.584 -0.035 0.000 1.186 1102 A CA 1.737 53.609 52.037 -0.275 0.000 0.624 1102 A CB -1.621 17.121 19.000 -0.430 0.000 0.822 1102 A HN 0.506 nan 8.150 nan 0.000 0.444 1103 F N -0.178 119.795 119.950 0.039 0.000 2.333 1103 F HA -0.001 4.526 4.527 0.000 0.000 0.300 1103 F C 1.649 177.574 175.800 0.210 0.000 1.083 1103 F CA 0.434 58.561 58.000 0.212 0.000 1.395 1103 F CB -0.624 38.453 39.000 0.128 0.000 1.056 1103 F HN 0.101 nan 8.300 nan 0.000 0.529 1104 L N -0.404 120.979 121.223 0.267 0.000 2.667 1104 L HA 0.070 4.410 4.340 0.000 0.000 0.232 1104 L C 1.975 178.918 176.870 0.122 0.000 1.138 1104 L CA -0.040 54.903 54.840 0.172 0.000 0.921 1104 L CB -0.770 41.354 42.059 0.108 0.000 1.180 1104 L HN 0.252 nan 8.230 nan 0.000 0.487 1105 C N -1.325 118.051 119.300 0.128 0.000 2.430 1105 C HA -0.031 4.429 4.460 0.000 0.000 0.288 1105 C C 2.227 177.270 174.990 0.088 0.000 1.448 1105 C CA 0.043 59.100 59.018 0.065 0.000 1.784 1105 C CB -0.943 26.792 27.740 -0.008 0.000 1.776 1105 C HN 0.474 nan 8.230 nan 0.000 0.547 1106 R N -0.189 120.395 120.500 0.139 0.000 2.397 1106 R HA 0.142 4.482 4.340 0.000 0.000 0.241 1106 R C 0.128 176.456 176.300 0.048 0.000 0.914 1106 R CA -0.013 56.143 56.100 0.093 0.000 1.071 1106 R CB -0.026 30.344 30.300 0.117 0.000 1.116 1106 R HN 0.557 nan 8.270 nan 0.000 0.524 1107 Q N 1.333 121.166 119.800 0.053 0.000 2.381 1107 Q HA 0.058 4.399 4.340 0.000 0.000 0.243 1107 Q C 0.785 176.798 176.000 0.023 0.000 1.154 1107 Q CA 0.335 56.159 55.803 0.036 0.000 0.899 1107 Q CB 0.874 29.640 28.738 0.047 0.000 1.396 1107 Q HN 0.053 nan 8.270 nan 0.000 0.485 1108 T N 1.531 116.090 114.554 0.008 0.000 2.653 1108 T HA -0.181 4.169 4.350 0.000 0.000 0.268 1108 T C 0.886 175.596 174.700 0.017 0.000 1.035 1108 T CA 1.761 63.860 62.100 -0.001 0.000 1.154 1108 T CB 0.099 68.952 68.868 -0.025 0.000 0.862 1108 T HN 0.481 nan 8.240 nan 0.000 0.441 1109 D N 0.572 120.987 120.400 0.026 0.000 2.178 1109 D HA -0.002 4.638 4.640 0.000 0.000 0.202 1109 D C 2.039 178.362 176.300 0.039 0.000 0.974 1109 D CA 0.444 54.468 54.000 0.040 0.000 0.841 1109 D CB -0.383 40.445 40.800 0.048 0.000 0.953 1109 D HN 0.199 nan 8.370 nan 0.000 0.478 1110 L N 0.710 121.952 121.223 0.031 0.000 2.027 1110 L HA -0.086 4.254 4.340 0.000 0.000 0.206 1110 L C 2.246 179.124 176.870 0.013 0.000 1.074 1110 L CA 1.289 56.138 54.840 0.015 0.000 0.745 1110 L CB -0.549 41.517 42.059 0.010 0.000 0.898 1110 L HN -0.023 nan 8.230 nan 0.000 0.433 1111 L N -1.519 119.715 121.223 0.019 0.000 2.012 1111 L HA -0.253 4.087 4.340 0.000 0.000 0.210 1111 L C 2.452 179.346 176.870 0.039 0.000 1.073 1111 L CA 0.823 55.676 54.840 0.023 0.000 0.748 1111 L CB -0.712 41.360 42.059 0.022 0.000 0.891 1111 L HN 0.280 nan 8.230 nan 0.000 0.431 1112 L N -0.096 121.158 121.223 0.051 0.000 2.083 1112 L HA -0.155 4.185 4.340 0.000 0.000 0.209 1112 L C 2.751 179.656 176.870 0.059 0.000 1.083 1112 L CA 2.015 56.900 54.840 0.076 0.000 0.752 1112 L CB -1.343 40.772 42.059 0.092 0.000 0.899 1112 L HN 0.187 nan 8.230 nan 0.000 0.433 1113 A N -0.977 121.870 122.820 0.045 0.000 1.933 1113 A HA -0.109 4.211 4.320 0.000 0.000 0.218 1113 A C 2.471 180.070 177.584 0.025 0.000 1.175 1113 A CA 1.702 53.761 52.037 0.036 0.000 0.628 1113 A CB -0.739 18.277 19.000 0.028 0.000 0.814 1113 A HN 0.397 nan 8.150 nan 0.000 0.444 1114 A N -0.161 122.670 122.820 0.018 0.000 1.872 1114 A HA 0.235 4.555 4.320 0.000 0.000 0.214 1114 A C 2.513 180.114 177.584 0.029 0.000 1.187 1114 A CA 1.872 53.919 52.037 0.016 0.000 0.614 1114 A CB -1.052 17.954 19.000 0.010 0.000 0.826 1114 A HN 1.038 nan 8.150 nan 0.000 0.442 1115 A N 1.099 123.941 122.820 0.037 0.000 1.908 1115 A HA -0.206 4.114 4.320 0.000 0.000 0.218 1115 A C 2.039 179.643 177.584 0.033 0.000 1.181 1115 A CA 1.995 54.056 52.037 0.041 0.000 0.627 1115 A CB -0.581 18.452 19.000 0.055 0.000 0.818 1115 A HN 0.712 nan 8.150 nan 0.000 0.445 1116 K N 0.094 120.514 120.400 0.033 0.000 2.555 1116 K HA -0.054 4.266 4.320 0.000 0.000 0.193 1116 K C 1.355 177.968 176.600 0.022 0.000 1.032 1116 K CA 1.480 57.781 56.287 0.024 0.000 1.004 1116 K CB -0.643 31.873 32.500 0.027 0.000 0.804 1116 K HN 0.480 nan 8.250 nan 0.000 0.496 1117 T N -3.085 111.483 114.554 0.024 0.000 3.055 1117 T HA 0.144 4.494 4.350 0.000 0.000 0.265 1117 T C 1.659 176.372 174.700 0.023 0.000 1.111 1117 T CA 0.626 62.740 62.100 0.023 0.000 1.118 1117 T CB -0.170 68.712 68.868 0.023 0.000 0.909 1117 T HN 0.486 nan 8.240 nan 0.000 0.501 1118 G N 1.377 110.192 108.800 0.024 0.000 2.195 1118 G HA2 -0.222 3.738 3.960 0.000 0.000 0.246 1118 G HA3 -0.222 3.738 3.960 0.000 0.000 0.246 1118 G C 0.313 175.232 174.900 0.032 0.000 0.984 1118 G CA -0.143 44.971 45.100 0.023 0.000 0.633 1118 G HN 0.608 nan 8.290 nan 0.000 0.525 1119 R N 0.736 121.259 120.500 0.037 0.000 2.583 1119 R HA 0.724 5.064 4.340 0.000 0.000 0.268 1119 R C 0.863 177.201 176.300 0.063 0.000 1.101 1119 R CA 0.223 56.352 56.100 0.049 0.000 1.180 1119 R CB 0.163 30.491 30.300 0.047 0.000 1.128 1119 R HN 0.697 nan 8.270 nan 0.000 0.568 1120 A N 0.844 123.718 122.820 0.090 0.000 2.351 1120 A HA 0.423 4.743 4.320 0.000 0.000 0.257 1120 A C -0.330 177.334 177.584 0.133 0.000 1.087 1120 A CA -0.387 51.730 52.037 0.133 0.000 0.798 1120 A CB 0.597 19.739 19.000 0.236 0.000 1.033 1120 A HN 0.336 nan 8.150 nan 0.000 0.488 1121 V N 2.359 122.362 119.914 0.150 0.000 2.531 1121 V HA 0.371 4.492 4.120 0.000 0.000 0.301 1121 V C -0.520 175.682 176.094 0.179 0.000 1.034 1121 V CA -0.808 61.565 62.300 0.121 0.000 0.865 1121 V CB 1.734 33.599 31.823 0.070 0.000 0.995 1121 V HN 0.922 nan 8.190 nan 0.000 0.424 1122 N N 3.756 122.532 118.700 0.126 0.000 2.443 1122 N HA 0.497 5.237 4.740 0.000 0.000 0.269 1122 N C -1.169 174.352 175.510 0.019 0.000 0.985 1122 N CA -0.265 52.853 53.050 0.114 0.000 0.921 1122 N CB 1.866 40.373 38.487 0.033 0.000 1.195 1122 N HN 0.381 nan 8.380 nan 0.000 0.492 1123 V N 4.176 124.099 119.914 0.015 0.000 2.370 1123 V HA 0.357 4.477 4.120 0.000 0.000 0.279 1123 V C 0.259 176.296 176.094 -0.095 0.000 1.029 1123 V CA -0.845 61.432 62.300 -0.039 0.000 0.870 1123 V CB 1.143 32.957 31.823 -0.016 0.000 0.984 1123 V HN 0.472 nan 8.190 nan 0.000 0.451 1124 K N 3.892 124.196 120.400 -0.161 0.000 2.339 1124 K HA 0.192 4.512 4.320 0.000 0.000 0.286 1124 K C 0.085 176.555 176.600 -0.216 0.000 1.050 1124 K CA -0.240 55.905 56.287 -0.237 0.000 0.956 1124 K CB 0.812 33.120 32.500 -0.320 0.000 0.990 1124 K HN 0.622 nan 8.250 nan 0.000 0.475 1125 K N 1.767 122.038 120.400 -0.214 0.000 2.412 1125 K HA 0.073 4.393 4.320 0.000 0.000 0.284 1125 K C 0.303 176.696 176.600 -0.345 0.000 1.046 1125 K CA -0.095 56.053 56.287 -0.231 0.000 0.999 1125 K CB 0.381 32.766 32.500 -0.192 0.000 0.941 1125 K HN 0.695 nan 8.250 nan 0.000 0.474 1126 G N 3.269 111.774 108.800 -0.491 0.000 2.414 1126 G HA2 -0.092 3.868 3.960 0.000 0.000 0.236 1126 G HA3 -0.092 3.868 3.960 0.000 0.000 0.236 1126 G C 0.173 174.597 174.900 -0.793 0.000 1.293 1126 G CA -0.420 44.143 45.100 -0.894 0.000 0.869 1126 G HN 0.813 nan 8.290 nan 0.000 0.556 1127 Q N 0.737 120.216 119.800 -0.535 0.000 2.439 1127 Q HA -0.039 4.302 4.340 0.000 0.000 0.211 1127 Q C 1.593 177.511 176.000 -0.136 0.000 0.978 1127 Q CA 1.315 56.987 55.803 -0.217 0.000 0.897 1127 Q CB -0.185 28.561 28.738 0.013 0.000 0.956 1127 Q HN 0.842 nan 8.270 nan 0.000 0.483 1128 F N -3.022 116.939 119.950 0.018 0.000 2.721 1128 F HA 0.344 4.871 4.527 -0.000 0.000 0.301 1128 F C 0.306 176.080 175.800 -0.042 0.000 1.096 1128 F CA -0.875 57.123 58.000 -0.004 0.000 1.308 1128 F CB 0.161 39.165 39.000 0.007 0.000 1.086 1128 F HN -0.111 nan 8.300 nan 0.000 0.587 1129 L N 2.090 123.177 121.223 -0.226 0.000 2.312 1129 L HA 0.709 5.049 4.340 0.000 0.000 0.281 1129 L C 0.264 176.991 176.870 -0.238 0.000 1.070 1129 L CA -1.106 53.646 54.840 -0.146 0.000 0.805 1129 L CB 1.004 42.918 42.059 -0.241 0.000 1.174 1129 L HN 0.210 nan 8.230 nan 0.000 0.434 1130 A N 5.981 128.609 122.820 -0.320 0.000 2.322 1130 A HA 0.545 4.865 4.320 0.000 0.000 0.269 1130 A C -1.808 175.344 177.584 -0.720 0.000 1.094 1130 A CA -1.071 50.551 52.037 -0.692 0.000 0.807 1130 A CB -0.116 18.255 19.000 -1.050 0.000 1.047 1130 A HN 0.749 nan 8.150 nan 0.000 0.487 1131 P HA -0.177 nan 4.420 nan 0.000 0.216 1131 P C 0.994 178.288 177.300 -0.010 0.000 1.153 1131 P CA 2.052 64.964 63.100 -0.314 0.000 0.858 1131 P CB -0.156 31.426 31.700 -0.197 0.000 0.789 1132 W N -0.227 121.204 121.300 0.218 0.000 2.525 1132 W HA -0.006 4.655 4.660 0.001 0.000 0.259 1132 W C 0.918 177.510 176.519 0.123 0.000 1.253 1132 W CA 0.570 58.098 57.345 0.306 0.000 1.262 1132 W CB -1.823 27.762 29.460 0.209 0.000 1.122 1132 W HN -0.108 nan 8.180 nan 0.000 0.607 1133 D N 0.927 121.318 120.400 -0.014 0.000 2.371 1133 D HA -0.110 4.530 4.640 0.000 0.000 0.221 1133 D C 2.016 178.278 176.300 -0.063 0.000 0.986 1133 D CA 1.821 55.807 54.000 -0.023 0.000 0.899 1133 D CB -0.368 40.396 40.800 -0.061 0.000 0.902 1133 D HN 0.396 nan 8.370 nan 0.000 0.530 1134 T N -1.907 112.644 114.554 -0.004 0.000 3.085 1134 T HA -0.031 4.319 4.350 0.000 0.000 0.263 1134 T C 1.729 176.256 174.700 -0.287 0.000 1.127 1134 T CA 0.329 62.429 62.100 0.000 0.000 1.103 1134 T CB 0.236 69.241 68.868 0.228 0.000 0.921 1134 T HN 0.049 nan 8.240 nan 0.000 0.510 1135 K N 1.452 121.390 120.400 -0.769 0.000 2.063 1135 K HA -0.160 4.160 4.320 0.000 0.000 0.208 1135 K C 1.946 178.182 176.600 -0.607 0.000 1.048 1135 K CA 1.580 57.013 56.287 -1.423 0.000 0.928 1135 K CB -0.193 31.342 32.500 -1.610 0.000 0.713 1135 K HN 0.226 nan 8.250 nan 0.000 0.442 1136 N N 0.355 118.841 118.700 -0.357 0.000 2.309 1136 N HA -0.107 4.633 4.740 0.000 0.000 0.182 1136 N C 1.732 177.156 175.510 -0.144 0.000 1.018 1136 N CA 0.852 53.779 53.050 -0.205 0.000 0.876 1136 N CB -0.078 38.326 38.487 -0.137 0.000 0.972 1136 N HN 0.026 nan 8.380 nan 0.000 0.434 1137 V N 0.598 120.435 119.914 -0.128 0.000 2.358 1137 V HA -0.146 3.974 4.120 0.000 0.000 0.246 1137 V C 2.386 178.452 176.094 -0.046 0.000 1.047 1137 V CA 1.107 63.369 62.300 -0.063 0.000 1.035 1137 V CB -0.429 31.374 31.823 -0.033 0.000 0.658 1137 V HN 0.048 nan 8.190 nan 0.000 0.452 1138 V N -0.145 119.729 119.914 -0.067 0.000 2.358 1138 V HA -0.260 3.860 4.120 0.000 0.000 0.246 1138 V C 2.439 178.524 176.094 -0.016 0.000 1.047 1138 V CA 2.177 64.468 62.300 -0.015 0.000 1.035 1138 V CB -0.550 31.287 31.823 0.023 0.000 0.658 1138 V HN 0.648 nan 8.190 nan 0.000 0.452 1139 E N 0.350 120.512 120.200 -0.063 0.000 2.085 1139 E HA -0.266 4.084 4.350 0.000 0.000 0.194 1139 E C 2.286 178.901 176.600 0.024 0.000 0.994 1139 E CA 1.448 57.833 56.400 -0.025 0.000 0.801 1139 E CB -0.025 29.632 29.700 -0.073 0.000 0.743 1139 E HN 0.572 nan 8.360 nan 0.000 0.453 1140 K N 0.239 120.627 120.400 -0.019 0.000 2.009 1140 K HA -0.171 4.150 4.320 0.000 0.000 0.210 1140 K C 2.359 179.017 176.600 0.097 0.000 1.049 1140 K CA 1.471 57.755 56.287 -0.005 0.000 0.929 1140 K CB -0.256 32.221 32.500 -0.039 0.000 0.714 1140 K HN 0.207 nan 8.250 nan 0.000 0.440 1141 L N 1.210 122.471 121.223 0.064 0.000 2.012 1141 L HA -0.237 4.103 4.340 0.000 0.000 0.210 1141 L C 2.446 179.370 176.870 0.090 0.000 1.073 1141 L CA 1.480 56.364 54.840 0.073 0.000 0.748 1141 L CB -0.398 41.688 42.059 0.046 0.000 0.891 1141 L HN 0.184 nan 8.230 nan 0.000 0.431 1142 K N -0.582 119.869 120.400 0.086 0.000 2.057 1142 K HA -0.225 4.096 4.320 0.000 0.000 0.207 1142 K C 2.093 178.759 176.600 0.110 0.000 1.049 1142 K CA 1.672 58.005 56.287 0.078 0.000 0.931 1142 K CB -0.316 32.224 32.500 0.067 0.000 0.714 1142 K HN 0.125 nan 8.250 nan 0.000 0.440 1143 F N 1.114 121.060 119.950 -0.007 0.000 2.126 1143 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 1143 F C 1.839 177.639 175.800 -0.000 0.000 1.096 1143 F CA 1.698 59.696 58.000 -0.005 0.000 1.255 1143 F CB -0.280 38.715 39.000 -0.008 0.000 0.997 1143 F HN -0.011 nan 8.300 nan 0.000 0.479 1144 G N -1.161 107.787 108.800 0.248 0.000 3.026 1144 G HA2 0.292 4.252 3.960 0.000 0.000 0.208 1144 G HA3 0.292 4.252 3.960 0.000 0.000 0.208 1144 G C 1.228 176.149 174.900 0.034 0.000 1.169 1144 G CA 0.318 45.499 45.100 0.136 0.000 0.788 1144 G HN 0.968 nan 8.290 nan 0.000 0.533 1145 G N -1.470 107.333 108.800 0.005 0.000 2.157 1145 G HA2 0.103 4.063 3.960 0.000 0.000 0.239 1145 G HA3 0.103 4.063 3.960 0.000 0.000 0.239 1145 G C 0.516 175.422 174.900 0.010 0.000 0.982 1145 G CA 0.114 45.209 45.100 -0.008 0.000 0.650 1145 G HN 1.340 nan 8.290 nan 0.000 0.527 1146 A N -0.172 122.663 122.820 0.026 0.000 2.454 1146 A HA 0.696 5.017 4.320 0.000 0.000 0.260 1146 A C 1.075 178.667 177.584 0.012 0.000 1.106 1146 A CA 1.096 53.148 52.037 0.024 0.000 0.780 1146 A CB 0.374 19.393 19.000 0.033 0.000 1.044 1146 A HN 0.419 nan 8.150 nan 0.000 0.498 1147 K N 0.701 121.105 120.400 0.006 0.000 2.370 1147 K HA 0.110 4.430 4.320 0.000 0.000 0.194 1147 K C 0.323 176.906 176.600 -0.028 0.000 1.070 1147 K CA 0.501 56.785 56.287 -0.006 0.000 0.998 1147 K CB 0.636 33.135 32.500 -0.001 0.000 0.911 1147 K HN 0.791 nan 8.250 nan 0.000 0.533 1148 E N 1.744 121.925 120.200 -0.033 0.000 2.186 1148 E HA 0.299 4.649 4.350 0.000 0.000 0.255 1148 E C -1.313 175.209 176.600 -0.131 0.000 0.881 1148 E CA -0.296 56.045 56.400 -0.099 0.000 0.752 1148 E CB 0.722 30.407 29.700 -0.026 0.000 1.176 1148 E HN 0.045 nan 8.360 nan 0.000 0.421 1149 I N 4.221 124.647 120.570 -0.240 0.000 2.509 1149 I HA 0.384 4.554 4.170 0.000 0.000 0.293 1149 I C -1.097 174.822 176.117 -0.331 0.000 1.020 1149 I CA -0.910 60.292 61.300 -0.163 0.000 1.088 1149 I CB 1.332 39.304 38.000 -0.046 0.000 1.267 1149 I HN 0.493 nan 8.210 nan 0.000 0.430 1150 Y N 5.425 125.733 120.300 0.013 0.000 2.485 1150 Y HA 0.649 5.200 4.550 0.001 0.000 0.345 1150 Y C -0.532 175.365 175.900 -0.006 0.000 0.998 1150 Y CA -0.814 57.285 58.100 -0.001 0.000 1.059 1150 Y CB 1.933 40.383 38.460 -0.017 0.000 1.234 1150 Y HN 0.261 nan 8.280 nan 0.000 0.461 1151 L N 2.734 124.045 121.223 0.148 0.000 2.349 1151 L HA 0.550 4.890 4.340 0.000 0.000 0.278 1151 L C -0.690 176.193 176.870 0.022 0.000 0.996 1151 L CA -0.531 54.350 54.840 0.068 0.000 0.825 1151 L CB 1.982 44.087 42.059 0.078 0.000 1.243 1151 L HN 0.651 nan 8.230 nan 0.000 0.412 1152 T N 1.353 115.876 114.554 -0.053 0.000 2.758 1152 T HA 0.218 4.568 4.350 0.000 0.000 0.285 1152 T C -0.265 174.345 174.700 -0.151 0.000 0.981 1152 T CA -0.429 61.599 62.100 -0.119 0.000 0.965 1152 T CB 1.490 70.213 68.868 -0.242 0.000 0.927 1152 T HN 0.410 nan 8.240 nan 0.000 0.448 1153 E N 2.760 122.897 120.200 -0.105 0.000 2.259 1153 E HA 0.272 4.622 4.350 0.000 0.000 0.281 1153 E C 0.451 176.936 176.600 -0.191 0.000 1.037 1153 E CA -0.516 55.818 56.400 -0.108 0.000 0.854 1153 E CB 0.444 30.146 29.700 0.003 0.000 1.051 1153 E HN 0.612 nan 8.360 nan 0.000 0.409 1154 R N 3.068 123.440 120.500 -0.214 0.000 2.615 1154 R HA 0.491 4.831 4.340 0.000 0.000 0.448 1154 R C 0.078 176.280 176.300 -0.164 0.000 1.009 1154 R CA -0.183 55.778 56.100 -0.232 0.000 1.111 1154 R CB 0.049 30.177 30.300 -0.287 0.000 1.461 1154 R HN 0.662 nan 8.270 nan 0.000 0.587 1155 G N 0.005 108.716 108.800 -0.148 0.000 2.663 1155 G HA2 -0.034 3.926 3.960 0.000 0.000 0.686 1155 G HA3 -0.034 3.926 3.960 0.000 0.000 0.686 1155 G C -0.865 173.963 174.900 -0.120 0.000 1.246 1155 G CA -0.438 44.589 45.100 -0.120 0.000 0.795 1155 G HN 0.208 nan 8.290 nan 0.000 0.627 1156 T N 0.985 115.486 114.554 -0.089 0.000 2.893 1156 T HA 0.654 5.004 4.350 0.000 0.000 0.291 1156 T C 0.461 175.180 174.700 0.031 0.000 1.028 1156 T CA -0.036 62.029 62.100 -0.058 0.000 0.995 1156 T CB 1.686 70.506 68.868 -0.079 0.000 1.051 1156 T HN 0.878 nan 8.240 nan 0.000 0.470 1157 T N 3.015 117.606 114.554 0.063 0.000 2.831 1157 T HA 0.158 4.508 4.350 0.000 0.000 0.291 1157 T C -0.747 174.056 174.700 0.171 0.000 0.981 1157 T CA 0.533 62.700 62.100 0.113 0.000 1.174 1157 T CB -0.472 68.462 68.868 0.109 0.000 0.929 1157 T HN 0.419 nan 8.240 nan 0.000 0.532 1158 F N 3.918 123.856 119.950 -0.021 0.000 2.691 1158 F HA 0.518 5.045 4.527 0.000 0.000 0.371 1158 F C 0.660 176.425 175.800 -0.058 0.000 1.159 1158 F CA 0.037 58.013 58.000 -0.041 0.000 1.174 1158 F CB -0.029 38.951 39.000 -0.034 0.000 1.419 1158 F HN 0.938 nan 8.300 nan 0.000 0.514 1159 G N 2.791 111.377 108.800 -0.358 0.000 2.698 1159 G HA2 -0.291 3.669 3.960 0.000 0.000 0.233 1159 G HA3 -0.291 3.669 3.960 0.000 0.000 0.233 1159 G C -1.218 173.532 174.900 -0.251 0.000 1.352 1159 G CA -0.538 44.292 45.100 -0.449 0.000 0.879 1159 G HN 0.518 nan 8.290 nan 0.000 0.567 1160 Y N 1.389 121.660 120.300 -0.049 0.000 2.309 1160 Y HA 0.388 4.938 4.550 0.000 0.000 0.327 1160 Y C 1.632 177.545 175.900 0.020 0.000 1.172 1160 Y CA -0.240 57.856 58.100 -0.007 0.000 1.280 1160 Y CB 0.676 39.129 38.460 -0.011 0.000 1.234 1160 Y HN 0.654 nan 8.280 nan 0.000 0.512 1161 N N 1.661 120.495 118.700 0.224 0.000 2.710 1161 N HA -0.331 4.409 4.740 0.000 0.000 0.249 1161 N C -0.761 174.830 175.510 0.135 0.000 1.059 1161 N CA 1.075 54.215 53.050 0.150 0.000 0.720 1161 N CB -1.091 37.468 38.487 0.121 0.000 0.983 1161 N HN 0.870 nan 8.380 nan 0.000 0.544 1162 N N -0.369 118.417 118.700 0.144 0.000 2.405 1162 N HA 0.546 5.286 4.740 0.000 0.000 0.274 1162 N C -1.469 174.142 175.510 0.169 0.000 1.170 1162 N CA -0.539 52.604 53.050 0.154 0.000 0.848 1162 N CB 1.588 40.186 38.487 0.185 0.000 1.629 1162 N HN -0.030 nan 8.380 nan 0.000 0.481 1163 L N 2.119 123.419 121.223 0.128 0.000 2.381 1163 L HA 0.671 5.011 4.340 0.000 0.000 0.268 1163 L C -0.630 176.242 176.870 0.003 0.000 0.997 1163 L CA -0.991 53.898 54.840 0.082 0.000 0.818 1163 L CB 2.035 44.117 42.059 0.039 0.000 1.310 1163 L HN 0.279 nan 8.230 nan 0.000 0.416 1164 V N 3.001 122.867 119.914 -0.081 0.000 2.815 1164 V HA 0.589 4.710 4.120 0.000 0.000 0.314 1164 V C -0.798 175.172 176.094 -0.207 0.000 1.064 1164 V CA -0.487 61.663 62.300 -0.250 0.000 0.952 1164 V CB 2.580 34.044 31.823 -0.598 0.000 1.020 1164 V HN 0.416 nan 8.190 nan 0.000 0.439 1165 V N 4.698 124.474 119.914 -0.231 0.000 2.347 1165 V HA 0.388 4.508 4.120 0.000 0.000 0.280 1165 V C -0.450 175.409 176.094 -0.392 0.000 1.021 1165 V CA -0.467 61.623 62.300 -0.349 0.000 0.847 1165 V CB 1.439 32.971 31.823 -0.486 0.000 0.990 1165 V HN 0.927 nan 8.190 nan 0.000 0.444 1166 D N 4.150 124.350 120.400 -0.333 0.000 2.441 1166 D HA 0.239 4.879 4.640 0.000 0.000 0.221 1166 D C 0.722 176.885 176.300 -0.228 0.000 1.156 1166 D CA -0.367 53.515 54.000 -0.198 0.000 0.896 1166 D CB 0.540 41.260 40.800 -0.133 0.000 1.028 1166 D HN 0.400 nan 8.370 nan 0.000 0.509 1167 F N 1.857 121.764 119.950 -0.071 0.000 2.583 1167 F HA -0.022 4.505 4.527 0.000 0.000 0.297 1167 F C 2.239 178.006 175.800 -0.055 0.000 1.131 1167 F CA 0.483 58.436 58.000 -0.077 0.000 1.467 1167 F CB 0.021 38.959 39.000 -0.104 0.000 1.097 1167 F HN 0.272 nan 8.300 nan 0.000 0.586 1168 R N -0.299 120.249 120.500 0.080 0.000 2.237 1168 R HA -0.123 4.217 4.340 0.000 0.000 0.219 1168 R C 2.455 178.777 176.300 0.036 0.000 1.080 1168 R CA 1.234 57.375 56.100 0.068 0.000 0.995 1168 R CB -0.482 29.871 30.300 0.089 0.000 0.875 1168 R HN 0.345 nan 8.270 nan 0.000 0.462 1169 S N 0.468 116.157 115.700 -0.018 0.000 2.402 1169 S HA -0.091 4.380 4.470 0.000 0.000 0.229 1169 S C 1.853 176.421 174.600 -0.053 0.000 1.021 1169 S CA 0.638 58.808 58.200 -0.050 0.000 0.974 1169 S CB -0.093 63.038 63.200 -0.114 0.000 0.800 1169 S HN 0.067 nan 8.310 nan 0.000 0.484 1170 L N 2.711 123.913 121.223 -0.034 0.000 1.976 1170 L HA 0.057 4.397 4.340 0.000 0.000 0.209 1170 L C -0.449 176.373 176.870 -0.081 0.000 1.071 1170 L CA 1.869 56.686 54.840 -0.038 0.000 0.746 1170 L CB -1.539 40.527 42.059 0.011 0.000 0.890 1170 L HN 0.285 nan 8.230 nan 0.000 0.432 1171 P HA -0.114 nan 4.420 nan 0.000 0.221 1171 P C 2.026 179.233 177.300 -0.154 0.000 1.150 1171 P CA 1.411 64.452 63.100 -0.098 0.000 0.800 1171 P CB 0.158 31.827 31.700 -0.052 0.000 0.787 1172 I N -0.519 119.977 120.570 -0.123 0.000 2.163 1172 I HA -0.186 3.984 4.170 0.000 0.000 0.240 1172 I C 2.720 178.549 176.117 -0.480 0.000 1.081 1172 I CA 1.495 62.691 61.300 -0.175 0.000 1.353 1172 I CB -0.597 37.433 38.000 0.050 0.000 1.054 1172 I HN -0.175 nan 8.210 nan 0.000 0.407 1173 M N 0.068 119.470 119.600 -0.331 0.000 2.296 1173 M HA -0.167 4.314 4.480 0.000 0.000 0.265 1173 M C 2.089 178.035 176.300 -0.591 0.000 1.064 1173 M CA 1.163 56.204 55.300 -0.432 0.000 1.109 1173 M CB -0.387 32.157 32.600 -0.093 0.000 1.396 1173 M HN -0.009 nan 8.290 nan 0.000 0.430 1174 K N 1.148 121.309 120.400 -0.399 0.000 2.360 1174 K HA -0.124 4.196 4.320 0.000 0.000 0.201 1174 K C 1.628 178.003 176.600 -0.374 0.000 1.046 1174 K CA 1.377 57.485 56.287 -0.299 0.000 0.945 1174 K CB -0.223 32.161 32.500 -0.194 0.000 0.750 1174 K HN 0.410 nan 8.250 nan 0.000 0.464 1175 Q N -1.285 118.131 119.800 -0.640 0.000 2.226 1175 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 1175 Q C 0.516 176.364 176.000 -0.253 0.000 0.975 1175 Q CA 1.721 57.210 55.803 -0.524 0.000 0.866 1175 Q CB -0.056 28.220 28.738 -0.770 0.000 0.915 1175 Q HN 0.639 nan 8.270 nan 0.000 0.440 1176 W N -2.824 118.480 121.300 0.006 0.000 2.324 1176 W HA 0.706 5.366 4.660 -0.000 0.000 0.316 1176 W C -0.226 176.280 176.519 -0.022 0.000 0.927 1176 W CA -0.207 57.137 57.345 -0.002 0.000 1.438 1176 W CB 0.222 29.688 29.460 0.009 0.000 1.085 1176 W HN -0.112 nan 8.180 nan 0.000 0.532 1177 A N 0.662 123.512 122.820 0.051 0.000 2.586 1177 A HA 0.553 4.873 4.320 0.000 0.000 0.291 1177 A C -1.095 176.457 177.584 -0.054 0.000 1.062 1177 A CA -1.249 50.801 52.037 0.023 0.000 0.666 1177 A CB 0.842 19.906 19.000 0.107 0.000 1.281 1177 A HN 0.035 nan 8.150 nan 0.000 0.421 1178 K N 0.506 120.846 120.400 -0.101 0.000 2.350 1178 K HA 0.468 4.788 4.320 0.000 0.000 0.279 1178 K C -0.685 175.942 176.600 0.045 0.000 1.027 1178 K CA -0.122 56.131 56.287 -0.056 0.000 0.969 1178 K CB 1.058 33.483 32.500 -0.127 0.000 0.954 1178 K HN 0.387 nan 8.250 nan 0.000 0.474 1179 V N 4.961 124.897 119.914 0.037 0.000 2.435 1179 V HA 0.329 4.449 4.120 0.000 0.000 0.290 1179 V C -0.071 176.059 176.094 0.060 0.000 1.030 1179 V CA -0.833 61.492 62.300 0.042 0.000 0.881 1179 V CB 1.291 33.109 31.823 -0.009 0.000 0.983 1179 V HN 0.579 nan 8.190 nan 0.000 0.445 1180 I N 4.273 124.877 120.570 0.058 0.000 2.474 1180 I HA 0.378 4.548 4.170 0.000 0.000 0.294 1180 I C -0.836 175.322 176.117 0.069 0.000 1.005 1180 I CA -0.826 60.490 61.300 0.027 0.000 1.113 1180 I CB 1.751 39.736 38.000 -0.026 0.000 1.289 1180 I HN 0.666 nan 8.210 nan 0.000 0.436 1181 Y N 4.998 125.298 120.300 -0.000 0.000 2.331 1181 Y HA 0.319 4.869 4.550 0.000 0.000 0.338 1181 Y C 0.008 175.943 175.900 0.058 0.000 0.976 1181 Y CA -0.808 57.306 58.100 0.022 0.000 1.137 1181 Y CB 0.879 39.396 38.460 0.095 0.000 1.172 1181 Y HN 0.499 nan 8.280 nan 0.000 0.478 1182 D N 5.312 125.307 120.400 -0.675 0.000 2.422 1182 D HA 0.224 4.865 4.640 0.000 0.000 0.227 1182 D C 0.677 176.510 176.300 -0.777 0.000 1.190 1182 D CA 0.355 54.055 54.000 -0.501 0.000 0.905 1182 D CB 1.152 41.667 40.800 -0.477 0.000 1.034 1182 D HN 0.816 nan 8.370 nan 0.000 0.507 1183 A N 2.930 125.467 122.820 -0.473 0.000 2.015 1183 A HA -0.130 4.190 4.320 0.000 0.000 0.219 1183 A C 1.955 179.488 177.584 -0.085 0.000 1.163 1183 A CA 1.864 53.771 52.037 -0.217 0.000 0.646 1183 A CB -0.301 18.772 19.000 0.121 0.000 0.806 1183 A HN 0.610 nan 8.150 nan 0.000 0.448 1184 T N -3.533 110.950 114.554 -0.119 0.000 2.983 1184 T HA 0.005 4.355 4.350 0.000 0.000 0.250 1184 T C 1.636 176.179 174.700 -0.262 0.000 1.037 1184 T CA 1.296 63.285 62.100 -0.185 0.000 1.142 1184 T CB -0.527 68.181 68.868 -0.267 0.000 0.876 1184 T HN 0.612 nan 8.240 nan 0.000 0.455 1185 H N 1.121 120.151 119.070 -0.067 0.000 2.512 1185 H HA 0.321 4.877 4.556 0.000 0.000 0.279 1185 H C 2.326 177.598 175.328 -0.094 0.000 0.999 1185 H CA 0.826 56.820 56.048 -0.090 0.000 1.283 1185 H CB 0.038 29.706 29.762 -0.157 0.000 1.421 1185 H HN 0.273 nan 8.280 nan 0.000 0.554 1186 S N 0.317 115.992 115.700 -0.042 0.000 2.507 1186 S HA -0.080 4.390 4.470 0.000 0.000 0.235 1186 S C 1.774 176.398 174.600 0.040 0.000 0.988 1186 S CA 1.085 59.269 58.200 -0.026 0.000 0.944 1186 S CB -0.010 63.168 63.200 -0.036 0.000 0.762 1186 S HN 0.458 nan 8.310 nan 0.000 0.526 1187 V N -0.875 119.077 119.914 0.064 0.000 3.319 1187 V HA 0.336 4.456 4.120 0.000 0.000 0.317 1187 V C 0.250 176.403 176.094 0.099 0.000 1.411 1187 V CA -0.503 61.862 62.300 0.109 0.000 1.112 1187 V CB -0.406 31.528 31.823 0.186 0.000 1.031 1187 V HN 0.272 nan 8.190 nan 0.000 0.448 1188 Q N 1.302 121.146 119.800 0.074 0.000 2.340 1188 Q HA 0.460 4.800 4.340 0.000 0.000 0.249 1188 Q C -0.941 175.113 176.000 0.090 0.000 0.957 1188 Q CA -0.392 55.460 55.803 0.082 0.000 0.882 1188 Q CB 1.362 30.162 28.738 0.103 0.000 1.235 1188 Q HN 0.665 nan 8.270 nan 0.000 0.439 1189 L N 6.112 127.390 121.223 0.092 0.000 2.297 1189 L HA 0.369 4.709 4.340 0.000 0.000 0.277 1189 L C -2.175 174.752 176.870 0.095 0.000 1.040 1189 L CA -2.285 52.613 54.840 0.096 0.000 0.867 1189 L CB 1.229 43.345 42.059 0.094 0.000 1.244 1189 L HN 0.505 nan 8.230 nan 0.000 0.433 1190 P HA -0.060 nan 4.420 nan 0.000 0.255 1190 P C 1.018 178.378 177.300 0.099 0.000 1.173 1190 P CA 0.727 63.895 63.100 0.115 0.000 0.780 1190 P CB 0.499 32.283 31.700 0.140 0.000 0.758 1191 G N 3.658 112.510 108.800 0.087 0.000 2.269 1191 G HA2 -0.318 3.642 3.960 0.000 0.000 0.277 1191 G HA3 -0.318 3.642 3.960 0.000 0.000 0.277 1191 G C 1.281 176.214 174.900 0.055 0.000 1.008 1191 G CA 0.356 45.495 45.100 0.064 0.000 0.774 1191 G HN 0.686 nan 8.290 nan 0.000 0.511 1192 G N -0.893 107.945 108.800 0.065 0.000 2.509 1192 G HA2 0.139 4.099 3.960 0.000 0.000 0.218 1192 G HA3 0.139 4.099 3.960 0.000 0.000 0.218 1192 G C 1.196 176.125 174.900 0.048 0.000 1.124 1192 G CA 1.087 46.223 45.100 0.060 0.000 0.776 1192 G HN 0.553 nan 8.290 nan 0.000 0.547 1193 L N 0.308 121.558 121.223 0.045 0.000 2.741 1193 L HA 0.414 4.754 4.340 0.000 0.000 0.237 1193 L C 1.721 178.611 176.870 0.032 0.000 1.178 1193 L CA 0.582 55.444 54.840 0.037 0.000 0.973 1193 L CB 0.121 42.202 42.059 0.037 0.000 1.255 1193 L HN 0.361 nan 8.230 nan 0.000 0.498 1194 G N 0.637 109.454 108.800 0.030 0.000 3.594 1194 G HA2 -0.376 3.584 3.960 0.000 0.000 0.285 1194 G HA3 -0.376 3.584 3.960 0.000 0.000 0.285 1194 G C 0.826 175.742 174.900 0.027 0.000 1.551 1194 G CA 0.274 45.388 45.100 0.023 0.000 1.061 1194 G HN 0.382 nan 8.290 nan 0.000 0.624 1195 D N 2.082 122.502 120.400 0.034 0.000 2.349 1195 D HA 0.179 4.819 4.640 0.000 0.000 0.224 1195 D C 0.824 177.151 176.300 0.046 0.000 1.029 1195 D CA 1.056 55.080 54.000 0.041 0.000 0.879 1195 D CB 0.223 41.058 40.800 0.058 0.000 0.906 1195 D HN 0.646 nan 8.370 nan 0.000 0.528 1196 K N -0.661 119.766 120.400 0.045 0.000 2.533 1196 K HA 0.435 4.755 4.320 0.000 0.000 0.272 1196 K C -0.983 175.648 176.600 0.052 0.000 0.985 1196 K CA -0.789 55.528 56.287 0.050 0.000 0.876 1196 K CB 2.289 34.818 32.500 0.047 0.000 1.452 1196 K HN -0.219 nan 8.250 nan 0.000 0.439 1197 S N -0.055 115.681 115.700 0.059 0.000 2.616 1197 S HA 0.521 4.991 4.470 0.000 0.000 0.277 1197 S C 0.079 174.715 174.600 0.060 0.000 1.234 1197 S CA -0.741 57.499 58.200 0.066 0.000 1.028 1197 S CB 1.500 64.748 63.200 0.079 0.000 0.988 1197 S HN 0.699 nan 8.310 nan 0.000 0.522 1198 G N -0.189 108.649 108.800 0.064 0.000 2.583 1198 G HA2 0.782 4.742 3.960 0.000 0.000 0.280 1198 G HA3 0.782 4.742 3.960 0.000 0.000 0.280 1198 G C -0.192 174.747 174.900 0.065 0.000 1.376 1198 G CA -0.466 44.670 45.100 0.060 0.000 1.043 1198 G HN 1.031 nan 8.290 nan 0.000 0.538 1199 G N -1.807 107.034 108.800 0.068 0.000 2.442 1199 G HA2 0.453 4.413 3.960 0.000 0.000 0.296 1199 G HA3 0.453 4.413 3.960 0.000 0.000 0.296 1199 G C -1.135 173.817 174.900 0.088 0.000 1.564 1199 G CA -0.840 44.306 45.100 0.076 0.000 0.828 1199 G HN 0.527 nan 8.290 nan 0.000 0.571 1200 M N 1.917 121.596 119.600 0.132 0.000 2.016 1200 M HA 0.320 4.800 4.480 0.000 0.000 0.315 1200 M C 1.317 177.672 176.300 0.093 0.000 0.930 1200 M CA -0.684 54.702 55.300 0.144 0.000 0.899 1200 M CB 1.976 34.788 32.600 0.354 0.000 1.401 1200 M HN 0.675 nan 8.290 nan 0.000 0.386 1201 R N 2.126 122.634 120.500 0.013 0.000 2.193 1201 R HA -0.137 4.204 4.340 0.000 0.000 0.229 1201 R C 1.827 178.099 176.300 -0.046 0.000 1.110 1201 R CA 1.803 57.902 56.100 -0.002 0.000 0.988 1201 R CB 0.221 30.510 30.300 -0.019 0.000 0.871 1201 R HN 0.712 nan 8.270 nan 0.000 0.458 1202 E N -0.346 119.737 120.200 -0.195 0.000 2.409 1202 E HA -0.189 4.161 4.350 0.000 0.000 0.198 1202 E C 0.876 177.257 176.600 -0.365 0.000 1.024 1202 E CA 1.032 57.233 56.400 -0.332 0.000 0.861 1202 E CB -0.183 29.194 29.700 -0.539 0.000 0.788 1202 E HN 0.488 nan 8.360 nan 0.000 0.521 1203 F N 0.449 120.450 119.950 0.085 0.000 2.721 1203 F HA 0.304 4.831 4.527 0.000 0.000 0.301 1203 F C 2.097 177.983 175.800 0.142 0.000 1.096 1203 F CA -0.469 57.590 58.000 0.098 0.000 1.308 1203 F CB 0.066 39.117 39.000 0.085 0.000 1.086 1203 F HN -0.139 nan 8.300 nan 0.000 0.587 1204 I N 0.134 120.865 120.570 0.269 0.000 2.118 1204 I HA -0.385 3.785 4.170 0.000 0.000 0.241 1204 I C 2.482 178.805 176.117 0.344 0.000 1.070 1204 I CA 1.900 63.355 61.300 0.258 0.000 1.327 1204 I CB -0.452 37.639 38.000 0.151 0.000 1.034 1204 I HN 0.199 nan 8.210 nan 0.000 0.405 1205 F N 2.434 122.449 119.950 0.109 0.000 2.075 1205 F HA -0.157 4.370 4.527 0.000 0.000 0.297 1205 F C -0.263 175.593 175.800 0.093 0.000 1.113 1205 F CA 1.113 59.166 58.000 0.089 0.000 1.218 1205 F CB -1.048 37.979 39.000 0.046 0.000 0.984 1205 F HN 0.026 nan 8.300 nan 0.000 0.472 1206 P HA -0.184 nan 4.420 nan 0.000 0.217 1206 P C 1.835 179.147 177.300 0.020 0.000 1.150 1206 P CA 1.518 64.591 63.100 -0.045 0.000 0.832 1206 P CB -0.262 31.452 31.700 0.023 0.000 0.787 1207 L N -1.080 120.243 121.223 0.167 0.000 2.141 1207 L HA -0.083 4.257 4.340 0.000 0.000 0.209 1207 L C 2.770 179.711 176.870 0.117 0.000 1.094 1207 L CA 0.981 55.936 54.840 0.191 0.000 0.763 1207 L CB -0.642 41.653 42.059 0.393 0.000 0.908 1207 L HN -0.101 nan 8.230 nan 0.000 0.437 1208 I N -0.224 120.508 120.570 0.269 0.000 2.315 1208 I HA -0.269 3.901 4.170 0.000 0.000 0.248 1208 I C 2.758 178.935 176.117 0.100 0.000 1.117 1208 I CA 1.093 62.568 61.300 0.290 0.000 1.404 1208 I CB -0.042 38.212 38.000 0.424 0.000 1.071 1208 I HN 0.263 nan 8.210 nan 0.000 0.419 1209 R N 0.501 121.025 120.500 0.039 0.000 2.081 1209 R HA -0.160 4.181 4.340 0.000 0.000 0.235 1209 R C 2.344 178.548 176.300 -0.160 0.000 1.131 1209 R CA 1.487 57.545 56.100 -0.070 0.000 0.960 1209 R CB -0.516 29.666 30.300 -0.198 0.000 0.856 1209 R HN 0.363 nan 8.270 nan 0.000 0.436 1210 A N 1.579 124.230 122.820 -0.280 0.000 1.877 1210 A HA -0.134 4.186 4.320 0.000 0.000 0.216 1210 A C 2.445 179.710 177.584 -0.532 0.000 1.186 1210 A CA 1.741 53.459 52.037 -0.532 0.000 0.620 1210 A CB -0.684 17.755 19.000 -0.935 0.000 0.822 1210 A HN 0.397 nan 8.150 nan 0.000 0.443 1211 A N -0.043 122.537 122.820 -0.399 0.000 1.883 1211 A HA -0.085 4.235 4.320 0.000 0.000 0.217 1211 A C 2.331 179.886 177.584 -0.049 0.000 1.186 1211 A CA 2.599 54.531 52.037 -0.175 0.000 0.624 1211 A CB -1.327 17.436 19.000 -0.395 0.000 0.822 1211 A HN 1.191 nan 8.150 nan 0.000 0.444 1212 V N -2.797 117.115 119.914 -0.003 0.000 2.667 1212 V HA 0.092 4.212 4.120 0.000 0.000 0.252 1212 V C 2.458 178.610 176.094 0.097 0.000 1.065 1212 V CA 1.580 63.920 62.300 0.067 0.000 1.083 1212 V CB -1.300 30.543 31.823 0.034 0.000 0.692 1212 V HN 0.509 nan 8.190 nan 0.000 0.468 1213 A N 0.510 123.338 122.820 0.013 0.000 1.929 1213 A HA -0.011 4.309 4.320 0.000 0.000 0.216 1213 A C 2.348 179.999 177.584 0.112 0.000 1.176 1213 A CA 1.937 54.006 52.037 0.053 0.000 0.628 1213 A CB -0.705 18.254 19.000 -0.068 0.000 0.816 1213 A HN 0.410 nan 8.150 nan 0.000 0.444 1214 V N -0.771 119.128 119.914 -0.026 0.000 2.270 1214 V HA 0.234 4.354 4.120 0.000 0.000 0.245 1214 V C 1.356 177.380 176.094 -0.117 0.000 1.043 1214 V CA 1.520 63.799 62.300 -0.035 0.000 1.014 1214 V CB -1.234 30.560 31.823 -0.048 0.000 0.645 1214 V HN 1.266 nan 8.190 nan 0.000 0.447 1215 G N -0.576 108.082 108.800 -0.237 0.000 3.305 1215 G HA2 0.143 4.103 3.960 0.000 0.000 0.649 1215 G HA3 0.143 4.103 3.960 0.000 0.000 0.649 1215 G C -0.802 173.899 174.900 -0.332 0.000 1.255 1215 G CA -0.633 44.038 45.100 -0.715 0.000 1.137 1215 G HN 1.006 nan 8.290 nan 0.000 0.535 1216 C N 0.186 119.400 119.300 -0.143 0.000 3.323 1216 C HA 0.883 5.343 4.460 0.000 0.000 0.324 1216 C C 0.523 175.572 174.990 0.097 0.000 1.428 1216 C CA -0.490 58.530 59.018 0.003 0.000 1.368 1216 C CB 1.850 29.648 27.740 0.097 0.000 1.731 1216 C HN 0.637 nan 8.230 nan 0.000 0.455 1217 D N 0.230 120.648 120.400 0.029 0.000 2.369 1217 D HA 0.397 5.037 4.640 0.000 0.000 0.211 1217 D C 0.705 176.772 176.300 -0.389 0.000 1.077 1217 D CA 1.082 55.070 54.000 -0.020 0.000 0.842 1217 D CB 1.057 41.873 40.800 0.027 0.000 0.947 1217 D HN 1.068 nan 8.370 nan 0.000 0.509 1218 G N 0.359 108.845 108.800 -0.522 0.000 2.368 1218 G HA2 0.411 4.371 3.960 0.000 0.000 0.293 1218 G HA3 0.411 4.371 3.960 0.000 0.000 0.293 1218 G C -1.475 173.206 174.900 -0.366 0.000 1.467 1218 G CA -0.503 44.029 45.100 -0.946 0.000 0.804 1218 G HN 0.038 nan 8.290 nan 0.000 0.535 1219 V N -2.052 117.700 119.914 -0.270 0.000 2.823 1219 V HA 0.908 5.028 4.120 0.000 0.000 0.312 1219 V C -1.201 174.913 176.094 0.033 0.000 1.072 1219 V CA -1.252 61.088 62.300 0.066 0.000 0.937 1219 V CB 1.893 33.865 31.823 0.247 0.000 1.013 1219 V HN 1.281 nan 8.190 nan 0.000 0.430 1220 F N 6.203 126.088 119.950 -0.109 0.000 2.493 1220 F HA 0.898 5.425 4.527 0.000 0.000 0.329 1220 F C -0.497 175.232 175.800 -0.119 0.000 1.126 1220 F CA -1.062 56.859 58.000 -0.133 0.000 0.937 1220 F CB 1.916 40.826 39.000 -0.150 0.000 1.146 1220 F HN 0.855 nan 8.300 nan 0.000 0.442 1221 M N 4.383 123.825 119.600 -0.264 0.000 2.277 1221 M HA 0.522 5.002 4.480 0.000 0.000 0.282 1221 M C -1.816 174.312 176.300 -0.287 0.000 1.074 1221 M CA -0.689 54.519 55.300 -0.154 0.000 0.954 1221 M CB 2.361 34.923 32.600 -0.063 0.000 1.672 1221 M HN 0.464 nan 8.290 nan 0.000 0.471 1222 E N 1.616 121.699 120.200 -0.195 0.000 2.331 1222 E HA 0.539 4.889 4.350 0.000 0.000 0.272 1222 E C -0.654 175.878 176.600 -0.113 0.000 1.036 1222 E CA -0.384 55.910 56.400 -0.176 0.000 0.864 1222 E CB 2.091 31.736 29.700 -0.091 0.000 1.035 1222 E HN 0.697 nan 8.360 nan 0.000 0.408 1223 T N 1.309 115.805 114.554 -0.095 0.000 2.864 1223 T HA 0.296 4.646 4.350 0.000 0.000 0.299 1223 T C -1.787 172.935 174.700 0.038 0.000 1.166 1223 T CA -0.609 61.469 62.100 -0.037 0.000 1.007 1223 T CB 1.437 70.267 68.868 -0.063 0.000 1.219 1223 T HN 0.490 nan 8.240 nan 0.000 0.506 1224 H N 2.025 121.063 119.070 -0.053 0.000 3.123 1224 H HA 0.313 4.869 4.556 0.000 0.000 0.346 1224 H C -2.594 172.719 175.328 -0.026 0.000 1.138 1224 H CA -1.292 54.736 56.048 -0.033 0.000 1.273 1224 H CB 2.446 32.189 29.762 -0.032 0.000 1.926 1224 H HN 0.322 nan 8.280 nan 0.000 0.524 1225 P HA -0.123 nan 4.420 nan 0.000 0.216 1225 P C -0.605 176.805 177.300 0.184 0.000 1.157 1225 P CA 1.620 64.768 63.100 0.080 0.000 0.880 1225 P CB 0.378 32.072 31.700 -0.010 0.000 0.791 1226 E N -2.263 118.176 120.200 0.399 0.000 2.873 1226 E HA 0.165 4.515 4.350 0.000 0.000 0.232 1226 E C -2.168 174.391 176.600 -0.068 0.000 1.123 1226 E CA -1.759 54.727 56.400 0.144 0.000 0.809 1226 E CB 1.018 30.776 29.700 0.096 0.000 1.366 1226 E HN 0.089 nan 8.360 nan 0.000 0.400 1227 P HA -0.303 nan 4.420 nan 0.000 0.219 1227 P C 1.057 178.213 177.300 -0.238 0.000 1.158 1227 P CA 1.614 64.595 63.100 -0.197 0.000 0.895 1227 P CB 0.186 31.843 31.700 -0.072 0.000 0.792 1228 E N -0.288 119.827 120.200 -0.142 0.000 2.463 1228 E HA -0.152 4.198 4.350 0.000 0.000 0.201 1228 E C 1.206 177.725 176.600 -0.135 0.000 1.045 1228 E CA 1.266 57.599 56.400 -0.112 0.000 0.872 1228 E CB -0.898 28.764 29.700 -0.063 0.000 0.797 1228 E HN 0.286 nan 8.360 nan 0.000 0.538 1229 K N 0.183 120.456 120.400 -0.211 0.000 2.358 1229 K HA 0.362 4.682 4.320 0.000 0.000 0.200 1229 K C 0.290 176.723 176.600 -0.277 0.000 1.030 1229 K CA 0.205 56.383 56.287 -0.182 0.000 1.097 1229 K CB 0.702 33.148 32.500 -0.090 0.000 0.862 1229 K HN 0.171 nan 8.250 nan 0.000 0.534 1230 A N 1.245 123.780 122.820 -0.476 0.000 2.531 1230 A HA 0.037 4.357 4.320 0.000 0.000 0.236 1230 A C 0.909 178.386 177.584 -0.179 0.000 1.062 1230 A CA 0.099 51.895 52.037 -0.402 0.000 0.760 1230 A CB 0.055 18.842 19.000 -0.354 0.000 0.995 1230 A HN 0.296 nan 8.150 nan 0.000 0.501 1231 L N 1.513 122.640 121.223 -0.161 0.000 2.599 1231 L HA 0.108 4.448 4.340 0.000 0.000 0.230 1231 L C 0.577 177.448 176.870 0.002 0.000 1.141 1231 L CA 0.825 55.561 54.840 -0.174 0.000 0.877 1231 L CB -0.759 40.946 42.059 -0.591 0.000 1.009 1231 L HN 0.834 nan 8.230 nan 0.000 0.447 1232 S N -3.265 112.449 115.700 0.023 0.000 2.556 1232 S HA 0.291 4.761 4.470 0.000 0.000 0.280 1232 S C -0.440 174.193 174.600 0.054 0.000 1.141 1232 S CA -0.918 57.329 58.200 0.079 0.000 0.883 1232 S CB 1.631 64.925 63.200 0.156 0.000 1.103 1232 S HN 0.189 nan 8.310 nan 0.000 0.453 1233 D N 0.212 120.647 120.400 0.059 0.000 3.012 1233 D HA -0.202 4.438 4.640 0.000 0.000 0.222 1233 D C 1.347 177.643 176.300 -0.007 0.000 1.167 1233 D CA 1.375 55.403 54.000 0.047 0.000 0.854 1233 D CB -1.390 39.461 40.800 0.086 0.000 1.107 1233 D HN 0.965 nan 8.370 nan 0.000 0.421 1234 A N -0.104 122.698 122.820 -0.029 0.000 1.903 1234 A HA -0.134 4.186 4.320 0.000 0.000 0.219 1234 A C -0.139 177.414 177.584 -0.052 0.000 1.191 1234 A CA 1.740 53.733 52.037 -0.073 0.000 0.638 1234 A CB -1.208 17.741 19.000 -0.084 0.000 0.823 1234 A HN 0.325 nan 8.150 nan 0.000 0.451 1235 P HA -0.069 nan 4.420 nan 0.000 0.231 1235 P C 1.082 178.374 177.300 -0.014 0.000 1.158 1235 P CA 1.813 64.906 63.100 -0.012 0.000 0.763 1235 P CB -0.029 31.676 31.700 0.009 0.000 0.805 1236 T N -6.074 108.461 114.554 -0.031 0.000 2.958 1236 T HA 0.394 4.745 4.350 0.000 0.000 0.256 1236 T C 0.874 175.534 174.700 -0.067 0.000 0.983 1236 T CA -0.104 61.966 62.100 -0.050 0.000 0.924 1236 T CB -0.370 68.443 68.868 -0.091 0.000 1.136 1236 T HN -0.011 nan 8.240 nan 0.000 0.506 1237 A N 2.056 124.839 122.820 -0.060 0.000 2.540 1237 A HA 0.545 4.865 4.320 0.000 0.000 0.239 1237 A C -0.015 177.548 177.584 -0.035 0.000 1.061 1237 A CA -0.340 51.669 52.037 -0.046 0.000 0.758 1237 A CB -0.240 18.740 19.000 -0.033 0.000 0.991 1237 A HN 0.556 nan 8.150 nan 0.000 0.502 1238 L N 4.827 126.030 121.223 -0.033 0.000 2.292 1238 L HA 0.479 4.819 4.340 0.000 0.000 0.284 1238 L C -2.255 174.606 176.870 -0.014 0.000 1.065 1238 L CA -1.816 53.005 54.840 -0.032 0.000 0.806 1238 L CB 1.120 43.150 42.059 -0.049 0.000 1.175 1238 L HN 0.371 nan 8.230 nan 0.000 0.431 1239 P HA -0.044 nan 4.420 nan 0.000 0.263 1239 P C 0.475 177.770 177.300 -0.009 0.000 1.195 1239 P CA -0.023 63.076 63.100 -0.001 0.000 0.762 1239 P CB 0.580 32.274 31.700 -0.011 0.000 0.799 1240 L N 4.953 126.178 121.223 0.003 0.000 2.089 1240 L HA -0.258 4.082 4.340 0.000 0.000 0.213 1240 L C 2.018 178.877 176.870 -0.018 0.000 1.079 1240 L CA 2.560 57.392 54.840 -0.014 0.000 0.758 1240 L CB -1.301 40.747 42.059 -0.018 0.000 0.891 1240 L HN 0.387 nan 8.230 nan 0.000 0.433 1241 S N -2.066 113.625 115.700 -0.014 0.000 2.474 1241 S HA -0.189 4.281 4.470 0.000 0.000 0.235 1241 S C 1.773 176.361 174.600 -0.019 0.000 0.997 1241 S CA 0.944 59.136 58.200 -0.014 0.000 0.949 1241 S CB -0.495 62.699 63.200 -0.010 0.000 0.766 1241 S HN 0.692 nan 8.310 nan 0.000 0.517 1242 Q N -0.221 119.559 119.800 -0.033 0.000 2.424 1242 Q HA 0.253 4.593 4.340 0.000 0.000 0.204 1242 Q C 1.721 177.677 176.000 -0.073 0.000 0.933 1242 Q CA 0.058 55.825 55.803 -0.060 0.000 0.929 1242 Q CB -0.166 28.522 28.738 -0.083 0.000 1.037 1242 Q HN 0.416 nan 8.270 nan 0.000 0.511 1243 L N 1.484 122.683 121.223 -0.040 0.000 2.012 1243 L HA -0.241 4.100 4.340 0.000 0.000 0.210 1243 L C 2.178 179.059 176.870 0.018 0.000 1.073 1243 L CA 1.935 56.762 54.840 -0.022 0.000 0.748 1243 L CB -0.416 41.645 42.059 0.004 0.000 0.891 1243 L HN 0.232 nan 8.230 nan 0.000 0.431 1244 E N -1.141 119.102 120.200 0.072 0.000 2.038 1244 E HA -0.227 4.123 4.350 0.000 0.000 0.195 1244 E C 2.075 178.754 176.600 0.132 0.000 1.000 1244 E CA 1.286 57.799 56.400 0.189 0.000 0.803 1244 E CB -0.499 29.302 29.700 0.168 0.000 0.750 1244 E HN 0.592 nan 8.360 nan 0.000 0.448 1245 G N 1.295 110.118 108.800 0.038 0.000 2.422 1245 G HA2 -0.215 3.746 3.960 0.000 0.000 0.218 1245 G HA3 -0.215 3.746 3.960 0.000 0.000 0.218 1245 G C 1.535 176.377 174.900 -0.097 0.000 1.146 1245 G CA 0.754 45.852 45.100 -0.004 0.000 0.769 1245 G HN 0.208 nan 8.290 nan 0.000 0.547 1246 I N 1.096 121.541 120.570 -0.208 0.000 2.179 1246 I HA -0.090 4.080 4.170 0.000 0.000 0.242 1246 I C 2.822 178.852 176.117 -0.146 0.000 1.088 1246 I CA 0.856 61.960 61.300 -0.326 0.000 1.357 1246 I CB -1.005 36.798 38.000 -0.328 0.000 1.051 1246 I HN 0.190 nan 8.210 nan 0.000 0.409 1247 I N 0.656 121.136 120.570 -0.150 0.000 2.179 1247 I HA -0.299 3.871 4.170 0.000 0.000 0.242 1247 I C 2.598 178.497 176.117 -0.363 0.000 1.088 1247 I CA 1.428 62.562 61.300 -0.277 0.000 1.357 1247 I CB -0.393 37.342 38.000 -0.442 0.000 1.051 1247 I HN 0.201 nan 8.210 nan 0.000 0.409 1248 E N 1.717 121.771 120.200 -0.243 0.000 2.058 1248 E HA -0.242 4.108 4.350 0.000 0.000 0.194 1248 E C 2.090 178.677 176.600 -0.022 0.000 0.997 1248 E CA 1.959 58.328 56.400 -0.052 0.000 0.801 1248 E CB -0.234 29.572 29.700 0.178 0.000 0.746 1248 E HN 0.413 nan 8.360 nan 0.000 0.450 1249 A N 1.276 124.113 122.820 0.028 0.000 1.908 1249 A HA -0.155 4.165 4.320 0.000 0.000 0.218 1249 A C 2.422 180.036 177.584 0.051 0.000 1.181 1249 A CA 1.918 54.019 52.037 0.106 0.000 0.627 1249 A CB -1.099 18.090 19.000 0.315 0.000 0.818 1249 A HN 0.567 nan 8.150 nan 0.000 0.445 1250 I N -2.742 117.835 120.570 0.011 0.000 2.394 1250 I HA -0.148 4.022 4.170 0.000 0.000 0.251 1250 I C 2.112 178.106 176.117 -0.205 0.000 1.136 1250 I CA 1.264 62.530 61.300 -0.057 0.000 1.425 1250 I CB -0.498 37.485 38.000 -0.029 0.000 1.079 1250 I HN 0.207 nan 8.210 nan 0.000 0.425 1251 L N 1.084 122.168 121.223 -0.232 0.000 2.093 1251 L HA -0.134 4.206 4.340 0.000 0.000 0.208 1251 L C 2.703 179.489 176.870 -0.139 0.000 1.085 1251 L CA 1.523 56.214 54.840 -0.249 0.000 0.755 1251 L CB -0.537 41.407 42.059 -0.191 0.000 0.904 1251 L HN 0.287 nan 8.230 nan 0.000 0.435 1252 E N 0.278 120.434 120.200 -0.074 0.000 2.047 1252 E HA -0.188 4.162 4.350 0.000 0.000 0.191 1252 E C 2.278 178.848 176.600 -0.051 0.000 0.987 1252 E CA 1.156 57.532 56.400 -0.039 0.000 0.799 1252 E CB -0.054 29.645 29.700 -0.002 0.000 0.752 1252 E HN 0.460 nan 8.360 nan 0.000 0.449 1253 I N 0.887 121.427 120.570 -0.049 0.000 2.286 1253 I HA -0.258 3.912 4.170 0.000 0.000 0.248 1253 I C 2.730 178.814 176.117 -0.055 0.000 1.115 1253 I CA 0.958 62.232 61.300 -0.045 0.000 1.392 1253 I CB -0.277 37.702 38.000 -0.035 0.000 1.065 1253 I HN 0.046 nan 8.210 nan 0.000 0.418 1254 R N 1.263 121.709 120.500 -0.091 0.000 2.073 1254 R HA -0.255 4.085 4.340 0.000 0.000 0.234 1254 R C 2.232 178.458 176.300 -0.125 0.000 1.134 1254 R CA 1.988 58.041 56.100 -0.078 0.000 0.952 1254 R CB -0.159 30.002 30.300 -0.232 0.000 0.850 1254 R HN 0.200 nan 8.270 nan 0.000 0.433 1255 E N 0.155 120.280 120.200 -0.124 0.000 2.038 1255 E HA -0.170 4.180 4.350 0.000 0.000 0.195 1255 E C 1.830 178.344 176.600 -0.145 0.000 1.000 1255 E CA 1.625 57.951 56.400 -0.123 0.000 0.803 1255 E CB -0.434 29.216 29.700 -0.082 0.000 0.750 1255 E HN 0.212 nan 8.360 nan 0.000 0.448 1256 V N -0.117 119.736 119.914 -0.102 0.000 2.515 1256 V HA -0.089 4.031 4.120 0.000 0.000 0.250 1256 V C 1.952 178.000 176.094 -0.078 0.000 1.058 1256 V CA 2.007 64.261 62.300 -0.077 0.000 1.064 1256 V CB -0.325 31.481 31.823 -0.029 0.000 0.675 1256 V HN 0.432 nan 8.190 nan 0.000 0.461 1257 A N -0.139 122.614 122.820 -0.111 0.000 2.030 1257 A HA -0.036 4.284 4.320 0.000 0.000 0.215 1257 A C 2.456 179.722 177.584 -0.530 0.000 1.164 1257 A CA 1.400 53.377 52.037 -0.099 0.000 0.697 1257 A CB -0.627 18.383 19.000 0.017 0.000 0.827 1257 A HN 0.802 nan 8.150 nan 0.000 0.457 1258 S N 1.871 117.075 115.700 -0.826 0.000 2.392 1258 S HA -0.326 4.144 4.470 0.000 0.000 0.232 1258 S C 1.857 175.992 174.600 -0.775 0.000 1.041 1258 S CA 1.801 59.241 58.200 -1.266 0.000 1.026 1258 S CB -0.682 62.168 63.200 -0.583 0.000 0.845 1258 S HN 0.788 nan 8.310 nan 0.000 0.465 1259 K N 0.257 120.305 120.400 -0.586 0.000 2.442 1259 K HA -0.072 4.248 4.320 0.000 0.000 0.198 1259 K C 1.113 177.383 176.600 -0.551 0.000 1.042 1259 K CA 1.266 57.219 56.287 -0.557 0.000 0.958 1259 K CB -0.520 31.578 32.500 -0.670 0.000 0.766 1259 K HN 0.614 nan 8.250 nan 0.000 0.474 1260 Y N 0.059 120.249 120.300 -0.184 0.000 2.458 1260 Y HA 0.189 4.739 4.550 0.000 0.000 0.256 1260 Y C 0.030 175.973 175.900 0.072 0.000 1.159 1260 Y CA -1.065 57.001 58.100 -0.056 0.000 1.261 1260 Y CB 0.161 38.591 38.460 -0.049 0.000 1.119 1260 Y HN -0.086 nan 8.280 nan 0.000 0.524 1261 Y N 2.336 122.683 120.300 0.080 0.000 2.721 1261 Y HA -0.015 4.535 4.550 0.000 0.000 0.329 1261 Y C 0.515 176.437 175.900 0.037 0.000 1.211 1261 Y CA -0.778 57.352 58.100 0.050 0.000 1.512 1261 Y CB 0.380 38.856 38.460 0.026 0.000 1.249 1261 Y HN 0.085 nan 8.280 nan 0.000 0.549 1262 E N 1.717 122.027 120.200 0.184 0.000 2.383 1262 E HA 0.080 4.430 4.350 0.000 0.000 0.264 1262 E C -0.356 176.286 176.600 0.069 0.000 1.050 1262 E CA -0.031 56.428 56.400 0.099 0.000 0.896 1262 E CB 0.507 30.242 29.700 0.058 0.000 0.982 1262 E HN 0.395 nan 8.360 nan 0.000 0.424 1263 T N 3.308 117.891 114.554 0.049 0.000 2.832 1263 T HA 0.338 4.688 4.350 0.000 0.000 0.296 1263 T C 0.444 175.148 174.700 0.008 0.000 0.968 1263 T CA -0.620 61.498 62.100 0.031 0.000 1.107 1263 T CB -0.040 68.845 68.868 0.028 0.000 0.916 1263 T HN 0.261 nan 8.240 nan 0.000 0.517 1264 I N 0.000 120.566 120.570 -0.007 0.000 2.984 1264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1264 I CA 0.000 61.283 61.300 -0.029 0.000 1.566 1264 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494