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 1t96_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 0.000 176.672 176.600 0.120 0.000 1.382 1002 E CA 0.000 56.456 56.400 0.093 0.000 0.976 1002 E CB 0.000 29.755 29.700 0.092 0.000 0.812 1003 K N 1.685 122.151 120.400 0.111 0.000 2.383 1003 K HA 0.236 4.556 4.320 0.000 0.000 0.286 1003 K C -0.541 176.155 176.600 0.161 0.000 1.051 1003 K CA -0.167 56.196 56.287 0.127 0.000 0.974 1003 K CB 0.248 32.806 32.500 0.096 0.000 0.968 1003 K HN 0.416 nan 8.250 nan 0.000 0.475 1004 F N 4.708 124.656 119.950 -0.002 0.000 2.412 1004 F HA 0.186 4.713 4.527 0.000 0.000 0.348 1004 F C -0.331 175.415 175.800 -0.090 0.000 1.102 1004 F CA -0.731 57.252 58.000 -0.028 0.000 1.196 1004 F CB 0.536 39.511 39.000 -0.041 0.000 1.144 1004 F HN 0.352 nan 8.300 nan 0.000 0.541 1005 L N 6.237 127.133 121.223 -0.545 0.000 2.307 1005 L HA 0.533 4.873 4.340 0.000 0.000 0.282 1005 L C -1.112 175.406 176.870 -0.587 0.000 1.051 1005 L CA -0.337 54.228 54.840 -0.459 0.000 0.804 1005 L CB 1.494 43.330 42.059 -0.371 0.000 1.197 1005 L HN 0.408 nan 8.230 nan 0.000 0.431 1006 V N 6.539 126.184 119.914 -0.448 0.000 2.409 1006 V HA 0.402 4.523 4.120 0.000 0.000 0.290 1006 V C -0.114 175.838 176.094 -0.236 0.000 1.017 1006 V CA -0.456 61.626 62.300 -0.364 0.000 0.841 1006 V CB 1.455 32.981 31.823 -0.495 0.000 1.003 1006 V HN 0.525 nan 8.190 nan 0.000 0.426 1007 I N 4.696 125.143 120.570 -0.206 0.000 2.304 1007 I HA 0.766 4.937 4.170 0.000 0.000 0.291 1007 I C 0.399 176.297 176.117 -0.365 0.000 1.018 1007 I CA -0.004 61.162 61.300 -0.222 0.000 1.260 1007 I CB 1.376 39.280 38.000 -0.160 0.000 1.390 1007 I HN 0.687 nan 8.210 nan 0.000 0.475 1008 A N 4.667 127.299 122.820 -0.313 0.000 2.587 1008 A HA 1.010 5.331 4.320 0.000 0.000 0.293 1008 A C -0.386 176.895 177.584 -0.506 0.000 1.087 1008 A CA -0.307 51.506 52.037 -0.373 0.000 0.692 1008 A CB 2.045 20.958 19.000 -0.145 0.000 1.291 1008 A HN 0.900 nan 8.150 nan 0.000 0.407 1009 G N -0.151 108.340 108.800 -0.515 0.000 2.336 1009 G HA2 0.509 4.469 3.960 0.000 0.000 0.300 1009 G HA3 0.509 4.469 3.960 0.000 0.000 0.300 1009 G C -3.583 171.088 174.900 -0.382 0.000 1.375 1009 G CA -0.304 44.390 45.100 -0.677 0.000 0.885 1009 G HN 0.702 nan 8.290 nan 0.000 0.599 1010 P HA 0.235 nan 4.420 nan 0.000 0.275 1010 P C 1.323 178.610 177.300 -0.021 0.000 1.227 1010 P CA -0.053 63.012 63.100 -0.060 0.000 0.781 1010 P CB 1.688 33.387 31.700 -0.002 0.000 0.906 1011 C N 3.380 122.708 119.300 0.047 0.000 2.376 1011 C HA -0.033 4.427 4.460 0.000 0.000 0.275 1011 C C 1.251 176.317 174.990 0.127 0.000 1.200 1011 C CA 1.758 60.828 59.018 0.088 0.000 1.756 1011 C CB -1.365 26.440 27.740 0.108 0.000 2.050 1011 C HN 0.702 nan 8.230 nan 0.000 0.460 1012 A N -0.625 122.303 122.820 0.180 0.000 2.374 1012 A HA 0.697 5.017 4.320 0.000 0.000 0.317 1012 A C -0.351 177.410 177.584 0.295 0.000 1.094 1012 A CA -0.580 51.606 52.037 0.248 0.000 0.765 1012 A CB 0.505 19.731 19.000 0.376 0.000 1.268 1012 A HN 0.426 nan 8.150 nan 0.000 0.438 1013 I N 2.599 123.372 120.570 0.339 0.000 2.352 1013 I HA -0.002 4.168 4.170 0.000 0.000 0.303 1013 I C 0.882 177.309 176.117 0.517 0.000 1.194 1013 I CA 0.303 61.844 61.300 0.402 0.000 1.518 1013 I CB -0.213 38.052 38.000 0.443 0.000 1.489 1013 I HN 0.850 nan 8.210 nan 0.000 0.702 1014 E N 2.922 123.358 120.200 0.392 0.000 2.204 1014 E HA -0.080 4.270 4.350 0.000 0.000 0.194 1014 E C 0.478 177.328 176.600 0.416 0.000 0.989 1014 E CA 0.557 57.154 56.400 0.328 0.000 0.824 1014 E CB 0.127 29.870 29.700 0.072 0.000 0.756 1014 E HN 0.716 nan 8.360 nan 0.000 0.477 1015 S N -1.339 114.574 115.700 0.355 0.000 2.622 1015 S HA 0.074 4.544 4.470 0.000 0.000 0.275 1015 S C 0.116 174.880 174.600 0.274 0.000 1.112 1015 S CA -0.833 57.545 58.200 0.298 0.000 0.837 1015 S CB 1.362 64.654 63.200 0.153 0.000 1.082 1015 S HN 0.062 nan 8.310 nan 0.000 0.456 1016 E N 0.454 120.796 120.200 0.236 0.000 2.204 1016 E HA -0.152 4.198 4.350 0.000 0.000 0.194 1016 E C 1.594 178.241 176.600 0.078 0.000 0.989 1016 E CA 1.268 57.723 56.400 0.091 0.000 0.824 1016 E CB -0.028 29.654 29.700 -0.029 0.000 0.756 1016 E HN 0.624 nan 8.360 nan 0.000 0.477 1017 E N 0.526 120.776 120.200 0.082 0.000 2.072 1017 E HA -0.187 4.163 4.350 0.000 0.000 0.191 1017 E C 2.192 178.826 176.600 0.056 0.000 0.985 1017 E CA 0.813 57.247 56.400 0.058 0.000 0.801 1017 E CB -0.104 29.625 29.700 0.047 0.000 0.750 1017 E HN 0.328 nan 8.360 nan 0.000 0.452 1018 L N 0.869 122.129 121.223 0.062 0.000 2.042 1018 L HA -0.181 4.159 4.340 0.000 0.000 0.210 1018 L C 2.308 179.218 176.870 0.066 0.000 1.076 1018 L CA 1.318 56.169 54.840 0.019 0.000 0.749 1018 L CB -0.599 41.463 42.059 0.005 0.000 0.893 1018 L HN 0.118 nan 8.230 nan 0.000 0.432 1019 L N -0.793 120.513 121.223 0.140 0.000 2.017 1019 L HA -0.192 4.148 4.340 0.000 0.000 0.208 1019 L C 2.410 179.351 176.870 0.119 0.000 1.073 1019 L CA 1.805 56.779 54.840 0.223 0.000 0.745 1019 L CB -0.745 41.429 42.059 0.192 0.000 0.894 1019 L HN 0.266 nan 8.230 nan 0.000 0.432 1020 L N -1.107 120.176 121.223 0.100 0.000 2.141 1020 L HA -0.222 4.118 4.340 0.000 0.000 0.209 1020 L C 2.551 179.488 176.870 0.112 0.000 1.094 1020 L CA 1.096 56.052 54.840 0.194 0.000 0.763 1020 L CB -0.545 41.613 42.059 0.164 0.000 0.908 1020 L HN 0.277 nan 8.230 nan 0.000 0.437 1021 K N 0.296 120.730 120.400 0.056 0.000 2.002 1021 K HA -0.144 4.176 4.320 0.000 0.000 0.209 1021 K C 2.011 178.588 176.600 -0.038 0.000 1.048 1021 K CA 1.455 57.744 56.287 0.004 0.000 0.930 1021 K CB 0.040 32.535 32.500 -0.009 0.000 0.714 1021 K HN 0.066 nan 8.250 nan 0.000 0.438 1022 V N 0.564 120.484 119.914 0.012 0.000 2.427 1022 V HA -0.141 3.979 4.120 0.000 0.000 0.248 1022 V C 2.386 178.499 176.094 0.032 0.000 1.051 1022 V CA 2.018 64.341 62.300 0.038 0.000 1.048 1022 V CB -0.867 31.023 31.823 0.111 0.000 0.666 1022 V HN 0.587 nan 8.190 nan 0.000 0.456 1023 G N -0.596 108.204 108.800 -0.000 0.000 2.442 1023 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 1023 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 1023 G C 1.527 175.832 174.900 -0.991 0.000 1.141 1023 G CA 0.986 45.850 45.100 -0.395 0.000 0.763 1023 G HN 0.573 nan 8.290 nan 0.000 0.554 1024 E N 0.051 119.698 120.200 -0.922 0.000 2.077 1024 E HA -0.165 4.185 4.350 0.000 0.000 0.193 1024 E C 2.318 178.655 176.600 -0.439 0.000 0.989 1024 E CA 1.270 57.185 56.400 -0.809 0.000 0.800 1024 E CB -0.070 29.457 29.700 -0.288 0.000 0.746 1024 E HN 0.402 nan 8.360 nan 0.000 0.452 1025 E N 0.849 120.881 120.200 -0.280 0.000 2.072 1025 E HA -0.141 4.209 4.350 0.000 0.000 0.191 1025 E C 1.905 178.369 176.600 -0.226 0.000 0.985 1025 E CA 1.170 57.457 56.400 -0.188 0.000 0.801 1025 E CB -0.268 29.365 29.700 -0.112 0.000 0.750 1025 E HN 0.384 nan 8.360 nan 0.000 0.452 1026 I N 0.268 120.693 120.570 -0.242 0.000 2.286 1026 I HA -0.234 3.936 4.170 0.000 0.000 0.248 1026 I C 2.252 178.117 176.117 -0.420 0.000 1.115 1026 I CA 1.092 62.219 61.300 -0.289 0.000 1.392 1026 I CB -0.285 37.664 38.000 -0.084 0.000 1.065 1026 I HN 0.083 nan 8.210 nan 0.000 0.418 1027 K N 1.658 121.826 120.400 -0.387 0.000 2.026 1027 K HA -0.204 4.116 4.320 0.000 0.000 0.208 1027 K C 2.222 178.672 176.600 -0.249 0.000 1.048 1027 K CA 1.583 57.692 56.287 -0.297 0.000 0.929 1027 K CB -0.362 31.954 32.500 -0.307 0.000 0.713 1027 K HN 0.076 nan 8.250 nan 0.000 0.439 1028 R N 0.144 120.502 120.500 -0.238 0.000 2.091 1028 R HA -0.087 4.254 4.340 0.000 0.000 0.238 1028 R C 2.194 178.363 176.300 -0.218 0.000 1.136 1028 R CA 1.723 57.713 56.100 -0.183 0.000 0.959 1028 R CB -0.329 29.882 30.300 -0.150 0.000 0.856 1028 R HN 0.264 nan 8.270 nan 0.000 0.437 1029 L N 0.622 121.677 121.223 -0.281 0.000 2.141 1029 L HA -0.109 4.231 4.340 0.000 0.000 0.209 1029 L C 2.555 179.240 176.870 -0.308 0.000 1.094 1029 L CA 1.376 56.066 54.840 -0.249 0.000 0.763 1029 L CB -0.431 41.538 42.059 -0.150 0.000 0.908 1029 L HN 0.355 nan 8.230 nan 0.000 0.437 1030 S N -1.088 114.268 115.700 -0.573 0.000 2.447 1030 S HA -0.114 4.357 4.470 0.000 0.000 0.233 1030 S C 1.704 176.306 174.600 0.004 0.000 1.006 1030 S CA 0.622 58.674 58.200 -0.247 0.000 0.957 1030 S CB -0.148 62.932 63.200 -0.201 0.000 0.773 1030 S HN 0.370 nan 8.310 nan 0.000 0.507 1031 E N 1.605 121.753 120.200 -0.088 0.000 2.158 1031 E HA 0.046 4.396 4.350 0.000 0.000 0.191 1031 E C 1.910 178.461 176.600 -0.082 0.000 0.982 1031 E CA 0.753 57.120 56.400 -0.055 0.000 0.823 1031 E CB -0.184 29.472 29.700 -0.073 0.000 0.766 1031 E HN 0.729 nan 8.360 nan 0.000 0.468 1032 K N -0.067 120.220 120.400 -0.188 0.000 2.044 1032 K HA 0.017 4.337 4.320 0.000 0.000 0.204 1032 K C 0.286 176.712 176.600 -0.290 0.000 1.045 1032 K CA 0.389 56.472 56.287 -0.340 0.000 0.951 1032 K CB 0.065 32.178 32.500 -0.646 0.000 0.738 1032 K HN -0.061 nan 8.250 nan 0.000 0.443 1033 F N 2.335 122.372 119.950 0.144 0.000 2.541 1033 F HA 0.224 4.751 4.527 0.000 0.000 0.351 1033 F C 0.877 176.814 175.800 0.229 0.000 1.209 1033 F CA -0.473 57.650 58.000 0.205 0.000 1.277 1033 F CB 0.771 39.964 39.000 0.320 0.000 1.632 1033 F HN -0.061 nan 8.300 nan 0.000 0.619 1034 K N 0.992 121.543 120.400 0.253 0.000 2.365 1034 K HA -0.123 4.197 4.320 0.000 0.000 0.199 1034 K C 1.855 178.569 176.600 0.190 0.000 1.045 1034 K CA 0.792 57.198 56.287 0.198 0.000 0.962 1034 K CB 0.063 32.632 32.500 0.115 0.000 0.759 1034 K HN 0.509 nan 8.250 nan 0.000 0.469 1035 E N 0.768 121.087 120.200 0.197 0.000 2.502 1035 E HA -0.019 4.331 4.350 0.000 0.000 0.194 1035 E C -0.085 176.604 176.600 0.148 0.000 1.062 1035 E CA 0.260 56.749 56.400 0.149 0.000 0.867 1035 E CB 0.165 29.937 29.700 0.121 0.000 0.888 1035 E HN -0.089 nan 8.360 nan 0.000 0.510 1036 V N 1.394 121.412 119.914 0.173 0.000 2.581 1036 V HA 0.235 4.355 4.120 0.000 0.000 0.303 1036 V C -0.213 175.898 176.094 0.027 0.000 1.041 1036 V CA -0.894 61.433 62.300 0.045 0.000 0.907 1036 V CB 1.882 33.605 31.823 -0.168 0.000 0.994 1036 V HN 0.164 nan 8.190 nan 0.000 0.442 1037 E N 3.189 123.351 120.200 -0.063 0.000 2.081 1037 E HA 0.407 4.757 4.350 0.000 0.000 0.276 1037 E C -1.502 175.040 176.600 -0.098 0.000 0.950 1037 E CA -0.459 55.948 56.400 0.012 0.000 0.776 1037 E CB 0.708 30.421 29.700 0.021 0.000 1.094 1037 E HN 0.490 nan 8.360 nan 0.000 0.402 1038 F N 2.839 122.824 119.950 0.059 0.000 2.375 1038 F HA 0.331 4.859 4.527 0.000 0.000 0.333 1038 F C 0.068 175.889 175.800 0.034 0.000 1.104 1038 F CA -0.486 57.539 58.000 0.041 0.000 1.149 1038 F CB 1.470 40.510 39.000 0.067 0.000 1.190 1038 F HN 0.139 nan 8.300 nan 0.000 0.533 1039 V N 3.906 123.923 119.914 0.172 0.000 2.623 1039 V HA 0.235 4.355 4.120 0.000 0.000 0.304 1039 V C -0.871 175.299 176.094 0.128 0.000 1.054 1039 V CA -1.039 61.334 62.300 0.121 0.000 0.882 1039 V CB 1.704 33.534 31.823 0.011 0.000 1.002 1039 V HN 0.543 nan 8.190 nan 0.000 0.424 1040 F N 5.489 125.463 119.950 0.040 0.000 2.427 1040 F HA 0.572 5.099 4.527 0.000 0.000 0.352 1040 F C 0.253 176.055 175.800 0.004 0.000 1.100 1040 F CA 0.229 58.239 58.000 0.017 0.000 1.191 1040 F CB 0.608 39.631 39.000 0.039 0.000 1.128 1040 F HN 0.379 nan 8.300 nan 0.000 0.533 1041 K N 4.630 124.724 120.400 -0.510 0.000 2.378 1041 K HA 0.582 4.902 4.320 0.000 0.000 0.252 1041 K C -1.696 174.702 176.600 -0.336 0.000 0.931 1041 K CA -0.434 55.680 56.287 -0.289 0.000 0.794 1041 K CB 1.836 34.159 32.500 -0.296 0.000 1.181 1041 K HN 0.679 nan 8.250 nan 0.000 0.425 1042 S N 1.440 117.120 115.700 -0.032 0.000 2.579 1042 S HA 0.316 4.786 4.470 0.000 0.000 0.290 1042 S C -1.680 172.999 174.600 0.131 0.000 1.123 1042 S CA -0.533 57.700 58.200 0.054 0.000 0.894 1042 S CB 0.977 64.270 63.200 0.155 0.000 1.095 1042 S HN 0.502 nan 8.310 nan 0.000 0.450 1043 S N 3.618 119.377 115.700 0.098 0.000 2.513 1043 S HA 0.344 4.814 4.470 0.000 0.000 0.276 1043 S C 0.885 175.521 174.600 0.059 0.000 1.254 1043 S CA -0.582 57.622 58.200 0.008 0.000 1.053 1043 S CB 0.235 63.409 63.200 -0.044 0.000 0.958 1043 S HN 0.694 nan 8.310 nan 0.000 0.491 1044 F N 0.448 120.496 119.950 0.164 0.000 2.661 1044 F HA 0.403 4.930 4.527 0.000 0.000 0.298 1044 F C 0.421 176.272 175.800 0.084 0.000 1.137 1044 F CA -0.321 57.777 58.000 0.162 0.000 1.454 1044 F CB -0.102 38.996 39.000 0.162 0.000 1.103 1044 F HN 0.456 nan 8.300 nan 0.000 0.577 1045 D N 0.104 120.276 120.400 -0.380 0.000 2.927 1045 D HA 0.252 4.893 4.640 0.000 0.000 0.219 1045 D C -1.542 174.533 176.300 -0.375 0.000 1.248 1045 D CA -0.658 53.151 54.000 -0.319 0.000 0.861 1045 D CB 1.322 41.963 40.800 -0.264 0.000 1.677 1045 D HN -0.168 nan 8.370 nan 0.000 0.511 1046 K N 2.872 123.094 120.400 -0.296 0.000 2.354 1046 K HA 0.549 4.869 4.320 0.000 0.000 0.257 1046 K C 0.252 176.692 176.600 -0.267 0.000 1.062 1046 K CA -0.459 55.697 56.287 -0.218 0.000 0.971 1046 K CB 1.169 33.606 32.500 -0.106 0.000 1.305 1046 K HN 0.456 nan 8.250 nan 0.000 0.449 1047 A N 2.842 125.422 122.820 -0.399 0.000 2.206 1047 A HA -0.073 4.247 4.320 0.000 0.000 0.211 1047 A C 0.705 178.213 177.584 -0.126 0.000 1.158 1047 A CA 0.569 52.407 52.037 -0.331 0.000 0.761 1047 A CB -0.261 18.411 19.000 -0.547 0.000 0.801 1047 A HN 0.721 nan 8.150 nan 0.000 0.473 1048 N N -0.426 118.244 118.700 -0.050 0.000 2.588 1048 N HA 0.098 4.838 4.740 0.000 0.000 0.298 1048 N C -0.781 174.755 175.510 0.044 0.000 1.718 1048 N CA -0.561 52.506 53.050 0.029 0.000 0.888 1048 N CB 0.465 39.048 38.487 0.160 0.000 1.389 1048 N HN -0.020 nan 8.380 nan 0.000 0.491 1049 R N 0.622 121.123 120.500 0.002 0.000 2.734 1049 R HA 0.137 4.477 4.340 0.000 0.000 0.266 1049 R C 1.189 177.501 176.300 0.020 0.000 1.044 1049 R CA 0.005 56.118 56.100 0.022 0.000 1.128 1049 R CB 0.419 30.723 30.300 0.006 0.000 1.010 1049 R HN 0.205 nan 8.270 nan 0.000 0.461 1050 S N 0.516 116.238 115.700 0.036 0.000 2.356 1050 S HA -0.110 4.360 4.470 0.000 0.000 0.223 1050 S C 1.079 175.679 174.600 0.001 0.000 1.032 1050 S CA 1.146 59.360 58.200 0.023 0.000 1.005 1050 S CB -0.026 63.196 63.200 0.036 0.000 0.867 1050 S HN 0.653 nan 8.310 nan 0.000 0.449 1051 S N 0.117 115.823 115.700 0.010 0.000 2.541 1051 S HA 0.363 4.833 4.470 0.000 0.000 0.283 1051 S C 0.704 175.271 174.600 -0.055 0.000 1.196 1051 S CA -0.700 57.495 58.200 -0.007 0.000 1.062 1051 S CB 0.919 64.150 63.200 0.053 0.000 1.009 1051 S HN 0.199 nan 8.310 nan 0.000 0.502 1052 I N 3.836 124.310 120.570 -0.161 0.000 2.756 1052 I HA -0.018 4.152 4.170 0.000 0.000 0.262 1052 I C 1.321 177.286 176.117 -0.253 0.000 1.225 1052 I CA 1.564 62.723 61.300 -0.236 0.000 1.472 1052 I CB -0.207 37.587 38.000 -0.343 0.000 1.094 1052 I HN 0.741 nan 8.210 nan 0.000 0.454 1053 H N -0.748 118.327 119.070 0.008 0.000 2.539 1053 H HA 0.355 4.911 4.556 0.000 0.000 0.269 1053 H C 0.973 176.322 175.328 0.035 0.000 0.980 1053 H CA 0.033 56.092 56.048 0.019 0.000 1.152 1053 H CB -0.038 29.735 29.762 0.019 0.000 1.407 1053 H HN 0.242 nan 8.280 nan 0.000 0.564 1054 S N 0.692 116.462 115.700 0.117 0.000 2.632 1054 S HA 0.104 4.574 4.470 0.000 0.000 0.267 1054 S C -0.110 174.563 174.600 0.121 0.000 1.276 1054 S CA -0.710 57.563 58.200 0.121 0.000 0.998 1054 S CB 0.963 64.219 63.200 0.093 0.000 0.953 1054 S HN 0.202 nan 8.310 nan 0.000 0.547 1055 F N 2.040 121.992 119.950 0.004 0.000 2.578 1055 F HA 0.139 4.667 4.527 0.000 0.000 0.381 1055 F C 1.319 177.093 175.800 -0.043 0.000 1.069 1055 F CA 0.255 58.240 58.000 -0.025 0.000 1.231 1055 F CB 0.322 39.308 39.000 -0.022 0.000 1.086 1055 F HN 0.550 nan 8.300 nan 0.000 0.564 1056 R N 3.266 123.302 120.500 -0.774 0.000 2.142 1056 R HA 0.445 4.785 4.340 0.000 0.000 0.204 1056 R C 0.639 176.381 176.300 -0.930 0.000 1.059 1056 R CA 0.271 55.988 56.100 -0.638 0.000 1.055 1056 R CB 0.182 30.266 30.300 -0.359 0.000 0.976 1056 R HN 0.893 nan 8.270 nan 0.000 0.483 1057 G N -0.769 107.214 108.800 -1.361 0.000 2.362 1057 G HA2 -0.063 3.898 3.960 0.000 0.000 0.288 1057 G HA3 -0.063 3.898 3.960 0.000 0.000 0.288 1057 G C -1.183 173.317 174.900 -0.667 0.000 1.305 1057 G CA -0.862 43.653 45.100 -0.975 0.000 0.910 1057 G HN 0.339 nan 8.290 nan 0.000 0.518 1058 H N 0.176 119.220 119.070 -0.044 0.000 2.487 1058 H HA 0.515 5.071 4.556 0.000 0.000 0.290 1058 H C 1.105 176.454 175.328 0.034 0.000 1.081 1058 H CA 0.835 56.824 56.048 -0.098 0.000 1.116 1058 H CB 0.620 30.101 29.762 -0.469 0.000 1.560 1058 H HN 1.731 nan 8.280 nan 0.000 0.548 1059 G N 0.398 109.307 108.800 0.182 0.000 2.690 1059 G HA2 -0.244 3.716 3.960 0.000 0.000 0.686 1059 G HA3 -0.244 3.716 3.960 0.000 0.000 0.686 1059 G C 0.254 175.312 174.900 0.264 0.000 1.277 1059 G CA -0.277 44.958 45.100 0.225 0.000 0.799 1059 G HN 0.218 nan 8.290 nan 0.000 0.613 1060 L N 0.740 122.036 121.223 0.123 0.000 1.994 1060 L HA 0.044 4.384 4.340 0.000 0.000 0.208 1060 L C 2.559 179.358 176.870 -0.118 0.000 1.071 1060 L CA 3.179 57.852 54.840 -0.278 0.000 0.745 1060 L CB -0.865 40.979 42.059 -0.358 0.000 0.892 1060 L HN 0.963 nan 8.230 nan 0.000 0.431 1061 E N -1.565 118.651 120.200 0.026 0.000 2.033 1061 E HA -0.352 3.998 4.350 0.000 0.000 0.199 1061 E C 2.329 178.984 176.600 0.092 0.000 1.011 1061 E CA 1.972 58.402 56.400 0.050 0.000 0.815 1061 E CB -0.583 29.166 29.700 0.083 0.000 0.755 1061 E HN 0.611 nan 8.360 nan 0.000 0.451 1062 Y N 0.531 120.866 120.300 0.058 0.000 2.165 1062 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 1062 Y C 2.120 178.085 175.900 0.109 0.000 1.155 1062 Y CA 2.188 60.340 58.100 0.087 0.000 1.164 1062 Y CB -0.710 37.832 38.460 0.137 0.000 0.978 1062 Y HN 0.159 nan 8.280 nan 0.000 0.513 1063 G N -0.590 108.408 108.800 0.330 0.000 2.433 1063 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 1063 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 1063 G C 1.704 176.679 174.900 0.126 0.000 1.186 1063 G CA 1.413 46.696 45.100 0.304 0.000 0.779 1063 G HN 0.358 nan 8.290 nan 0.000 0.543 1064 V N 0.911 120.840 119.914 0.025 0.000 2.392 1064 V HA -0.175 3.945 4.120 0.000 0.000 0.249 1064 V C 2.690 178.769 176.094 -0.026 0.000 1.059 1064 V CA 2.301 64.597 62.300 -0.008 0.000 1.051 1064 V CB -0.374 31.410 31.823 -0.065 0.000 0.658 1064 V HN 0.465 nan 8.190 nan 0.000 0.455 1065 K N 0.195 120.554 120.400 -0.069 0.000 2.057 1065 K HA -0.149 4.171 4.320 0.000 0.000 0.206 1065 K C 2.170 178.680 176.600 -0.150 0.000 1.050 1065 K CA 1.513 57.730 56.287 -0.116 0.000 0.935 1065 K CB -0.280 32.126 32.500 -0.157 0.000 0.715 1065 K HN 0.427 nan 8.250 nan 0.000 0.439 1066 A N 1.221 123.923 122.820 -0.196 0.000 1.930 1066 A HA -0.070 4.250 4.320 0.000 0.000 0.217 1066 A C 2.094 179.645 177.584 -0.056 0.000 1.175 1066 A CA 1.017 52.959 52.037 -0.158 0.000 0.627 1066 A CB -0.504 18.414 19.000 -0.137 0.000 0.815 1066 A HN 0.302 nan 8.150 nan 0.000 0.443 1067 L N -1.014 120.216 121.223 0.012 0.000 2.046 1067 L HA -0.174 4.167 4.340 0.000 0.000 0.208 1067 L C 2.791 179.648 176.870 -0.021 0.000 1.077 1067 L CA 1.746 56.612 54.840 0.043 0.000 0.747 1067 L CB -0.443 41.690 42.059 0.123 0.000 0.896 1067 L HN 0.464 nan 8.230 nan 0.000 0.432 1068 R N 0.650 121.132 120.500 -0.031 0.000 2.120 1068 R HA -0.235 4.105 4.340 0.000 0.000 0.234 1068 R C 2.303 178.553 176.300 -0.083 0.000 1.123 1068 R CA 1.574 57.646 56.100 -0.046 0.000 0.975 1068 R CB -0.019 30.254 30.300 -0.044 0.000 0.866 1068 R HN 0.041 nan 8.270 nan 0.000 0.446 1069 K N 0.141 120.477 120.400 -0.106 0.000 2.097 1069 K HA -0.062 4.258 4.320 0.000 0.000 0.206 1069 K C 1.713 178.201 176.600 -0.185 0.000 1.049 1069 K CA 1.459 57.661 56.287 -0.142 0.000 0.933 1069 K CB -0.229 32.188 32.500 -0.138 0.000 0.717 1069 K HN 0.078 nan 8.250 nan 0.000 0.442 1070 V N 1.077 120.892 119.914 -0.166 0.000 2.358 1070 V HA -0.187 3.933 4.120 0.000 0.000 0.246 1070 V C 2.452 178.484 176.094 -0.104 0.000 1.047 1070 V CA 2.064 64.264 62.300 -0.167 0.000 1.035 1070 V CB -0.481 31.086 31.823 -0.427 0.000 0.658 1070 V HN 0.440 nan 8.190 nan 0.000 0.452 1071 K N 0.158 120.506 120.400 -0.087 0.000 2.057 1071 K HA -0.254 4.066 4.320 0.000 0.000 0.207 1071 K C 2.189 178.751 176.600 -0.063 0.000 1.049 1071 K CA 2.028 58.294 56.287 -0.034 0.000 0.931 1071 K CB -0.115 32.379 32.500 -0.010 0.000 0.714 1071 K HN 0.573 nan 8.250 nan 0.000 0.440 1072 E N 0.623 120.758 120.200 -0.109 0.000 2.017 1072 E HA -0.250 4.100 4.350 0.000 0.000 0.193 1072 E C 1.964 178.440 176.600 -0.206 0.000 0.997 1072 E CA 1.607 57.928 56.400 -0.131 0.000 0.804 1072 E CB -0.021 29.599 29.700 -0.134 0.000 0.757 1072 E HN 0.373 nan 8.360 nan 0.000 0.448 1073 E N -1.326 118.655 120.200 -0.365 0.000 2.150 1073 E HA -0.152 4.198 4.350 0.000 0.000 0.193 1073 E C 0.987 177.132 176.600 -0.759 0.000 0.985 1073 E CA 0.978 56.990 56.400 -0.647 0.000 0.814 1073 E CB 0.107 29.205 29.700 -1.003 0.000 0.752 1073 E HN 0.264 nan 8.360 nan 0.000 0.466 1074 F N -1.435 118.460 119.950 -0.092 0.000 2.706 1074 F HA 0.359 4.886 4.527 0.000 0.000 0.313 1074 F C 1.274 177.043 175.800 -0.052 0.000 1.096 1074 F CA 0.288 58.240 58.000 -0.080 0.000 1.219 1074 F CB 1.019 39.953 39.000 -0.110 0.000 1.051 1074 F HN 0.042 nan 8.300 nan 0.000 0.568 1075 G N 1.481 110.323 108.800 0.070 0.000 2.225 1075 G HA2 -0.279 3.682 3.960 0.000 0.000 0.267 1075 G HA3 -0.279 3.682 3.960 0.000 0.000 0.267 1075 G C -0.211 174.743 174.900 0.089 0.000 1.024 1075 G CA -0.148 44.988 45.100 0.060 0.000 0.784 1075 G HN 0.136 nan 8.290 nan 0.000 0.507 1076 L N 0.153 121.441 121.223 0.108 0.000 2.334 1076 L HA 0.498 4.838 4.340 0.000 0.000 0.277 1076 L C 1.006 177.946 176.870 0.117 0.000 1.075 1076 L CA -0.700 54.214 54.840 0.124 0.000 0.804 1076 L CB 1.170 43.309 42.059 0.133 0.000 1.174 1076 L HN 0.175 nan 8.230 nan 0.000 0.438 1077 K N 3.135 123.616 120.400 0.135 0.000 2.258 1077 K HA 0.396 4.716 4.320 0.000 0.000 0.264 1077 K C -0.664 176.028 176.600 0.153 0.000 1.007 1077 K CA -0.305 56.054 56.287 0.121 0.000 0.941 1077 K CB 0.825 33.390 32.500 0.108 0.000 0.966 1077 K HN 0.345 nan 8.250 nan 0.000 0.480 1078 I N 0.989 121.639 120.570 0.133 0.000 2.646 1078 I HA 0.272 4.442 4.170 0.000 0.000 0.299 1078 I C 0.008 176.202 176.117 0.129 0.000 1.036 1078 I CA -0.434 60.966 61.300 0.167 0.000 1.074 1078 I CB 1.913 40.002 38.000 0.148 0.000 1.258 1078 I HN 0.562 nan 8.210 nan 0.000 0.430 1079 T N 2.989 117.626 114.554 0.138 0.000 2.993 1079 T HA 0.613 4.963 4.350 0.000 0.000 0.312 1079 T C -1.002 173.768 174.700 0.117 0.000 1.115 1079 T CA -0.209 61.950 62.100 0.098 0.000 1.027 1079 T CB 1.686 70.586 68.868 0.055 0.000 1.116 1079 T HN 0.843 nan 8.240 nan 0.000 0.464 1080 T N 2.414 117.035 114.554 0.112 0.000 2.853 1080 T HA 0.548 4.898 4.350 0.000 0.000 0.311 1080 T C -2.028 172.701 174.700 0.048 0.000 1.307 1080 T CA -0.725 61.446 62.100 0.120 0.000 1.019 1080 T CB 1.470 70.485 68.868 0.245 0.000 1.264 1080 T HN 0.792 nan 8.240 nan 0.000 0.497 1081 D N 2.704 123.066 120.400 -0.065 0.000 2.181 1081 D HA 0.514 5.154 4.640 0.000 0.000 0.248 1081 D C 0.290 176.330 176.300 -0.433 0.000 1.020 1081 D CA -0.648 53.222 54.000 -0.217 0.000 0.891 1081 D CB 1.141 41.796 40.800 -0.242 0.000 1.187 1081 D HN 0.770 nan 8.370 nan 0.000 0.443 1082 I N -2.303 117.993 120.570 -0.457 0.000 2.707 1082 I HA 0.405 4.575 4.170 0.000 0.000 0.309 1082 I C -0.003 175.634 176.117 -0.800 0.000 1.001 1082 I CA -0.864 60.153 61.300 -0.471 0.000 1.129 1082 I CB 2.113 40.000 38.000 -0.188 0.000 1.308 1082 I HN 0.342 nan 8.210 nan 0.000 0.466 1083 H N 1.460 120.474 119.070 -0.093 0.000 3.255 1083 H HA 0.455 5.011 4.556 0.000 0.000 0.256 1083 H C -0.430 174.855 175.328 -0.072 0.000 1.049 1083 H CA -0.026 55.978 56.048 -0.075 0.000 1.202 1083 H CB 1.223 30.950 29.762 -0.059 0.000 1.497 1083 H HN 0.667 nan 8.280 nan 0.000 0.503 1084 E N -0.057 120.078 120.200 -0.108 0.000 2.390 1084 E HA 0.264 4.614 4.350 0.000 0.000 0.277 1084 E C 0.087 176.567 176.600 -0.199 0.000 0.939 1084 E CA -0.389 55.958 56.400 -0.088 0.000 0.769 1084 E CB 2.565 32.289 29.700 0.039 0.000 1.251 1084 E HN -0.165 nan 8.360 nan 0.000 0.450 1085 S N 1.221 116.906 115.700 -0.024 0.000 2.380 1085 S HA -0.177 4.293 4.470 0.000 0.000 0.229 1085 S C 1.562 176.172 174.600 0.017 0.000 1.043 1085 S CA 1.849 60.054 58.200 0.009 0.000 1.038 1085 S CB -0.274 62.977 63.200 0.086 0.000 0.872 1085 S HN 0.728 nan 8.310 nan 0.000 0.456 1086 W N 1.807 123.136 121.300 0.049 0.000 2.468 1086 W HA -0.088 4.572 4.660 0.000 0.000 0.262 1086 W C 1.182 177.726 176.519 0.042 0.000 1.241 1086 W CA 0.717 58.087 57.345 0.041 0.000 1.232 1086 W CB -0.810 28.672 29.460 0.037 0.000 1.124 1086 W HN 0.413 nan 8.180 nan 0.000 0.597 1087 Q N 0.862 120.264 119.800 -0.663 0.000 2.311 1087 Q HA 0.016 4.356 4.340 0.000 0.000 0.203 1087 Q C 2.699 178.571 176.000 -0.214 0.000 0.954 1087 Q CA 1.179 56.606 55.803 -0.625 0.000 0.885 1087 Q CB -0.256 28.030 28.738 -0.754 0.000 0.963 1087 Q HN 0.312 nan 8.270 nan 0.000 0.471 1088 A N 1.830 124.576 122.820 -0.125 0.000 1.873 1088 A HA -0.305 4.015 4.320 0.000 0.000 0.218 1088 A C 1.971 179.549 177.584 -0.010 0.000 1.193 1088 A CA 1.852 53.861 52.037 -0.047 0.000 0.629 1088 A CB -0.574 18.414 19.000 -0.019 0.000 0.826 1088 A HN 0.451 nan 8.150 nan 0.000 0.447 1089 E N -0.329 119.883 120.200 0.020 0.000 2.023 1089 E HA -0.163 4.187 4.350 0.000 0.000 0.196 1089 E C -0.489 176.127 176.600 0.026 0.000 1.003 1089 E CA 1.532 57.953 56.400 0.036 0.000 0.809 1089 E CB -0.631 29.107 29.700 0.062 0.000 0.755 1089 E HN 0.495 nan 8.360 nan 0.000 0.449 1090 P HA -0.123 nan 4.420 nan 0.000 0.217 1090 P C 1.573 178.856 177.300 -0.028 0.000 1.150 1090 P CA 1.033 64.139 63.100 0.010 0.000 0.832 1090 P CB 0.021 31.740 31.700 0.032 0.000 0.787 1091 V N 0.710 120.594 119.914 -0.050 0.000 2.548 1091 V HA -0.122 3.998 4.120 0.000 0.000 0.249 1091 V C 2.766 178.867 176.094 0.011 0.000 1.055 1091 V CA 1.769 64.050 62.300 -0.030 0.000 1.065 1091 V CB -1.572 30.251 31.823 -0.001 0.000 0.681 1091 V HN 0.090 nan 8.190 nan 0.000 0.462 1092 A N -0.539 122.289 122.820 0.013 0.000 2.125 1092 A HA -0.217 4.103 4.320 0.000 0.000 0.219 1092 A C 2.105 179.704 177.584 0.024 0.000 1.156 1092 A CA 1.510 53.562 52.037 0.024 0.000 0.671 1092 A CB -0.425 18.589 19.000 0.024 0.000 0.794 1092 A HN 0.622 nan 8.150 nan 0.000 0.459 1093 E N -1.218 118.993 120.200 0.017 0.000 2.204 1093 E HA -0.076 4.274 4.350 0.000 0.000 0.194 1093 E C 1.657 178.267 176.600 0.018 0.000 0.989 1093 E CA 1.194 57.603 56.400 0.015 0.000 0.824 1093 E CB 0.047 29.753 29.700 0.008 0.000 0.756 1093 E HN 0.437 nan 8.360 nan 0.000 0.477 1094 V N -0.488 119.440 119.914 0.024 0.000 3.359 1094 V HA 0.323 4.444 4.120 0.000 0.000 0.245 1094 V C 0.122 176.247 176.094 0.052 0.000 1.247 1094 V CA 0.384 62.703 62.300 0.032 0.000 1.145 1094 V CB 0.832 32.672 31.823 0.029 0.000 0.906 1094 V HN 0.108 nan 8.190 nan 0.000 0.464 1095 A N 0.648 123.504 122.820 0.060 0.000 2.404 1095 A HA 0.278 4.598 4.320 0.000 0.000 0.273 1095 A C 0.794 178.417 177.584 0.065 0.000 1.144 1095 A CA 0.201 52.282 52.037 0.075 0.000 0.806 1095 A CB -0.029 19.021 19.000 0.082 0.000 1.080 1095 A HN 0.539 nan 8.150 nan 0.000 0.509 1096 D N 1.662 122.105 120.400 0.071 0.000 2.234 1096 D HA 0.051 4.691 4.640 0.000 0.000 0.205 1096 D C 0.130 176.475 176.300 0.074 0.000 0.962 1096 D CA 1.380 55.422 54.000 0.069 0.000 0.855 1096 D CB 0.280 41.124 40.800 0.073 0.000 0.951 1096 D HN 0.568 nan 8.370 nan 0.000 0.500 1097 I N 1.528 122.139 120.570 0.069 0.000 2.478 1097 I HA 0.267 4.437 4.170 0.000 0.000 0.287 1097 I C -0.449 175.702 176.117 0.057 0.000 1.042 1097 I CA -0.618 60.722 61.300 0.068 0.000 1.067 1097 I CB 2.689 40.708 38.000 0.031 0.000 1.233 1097 I HN -0.311 nan 8.210 nan 0.000 0.431 1098 I N 5.695 126.298 120.570 0.054 0.000 2.342 1098 I HA 0.226 4.396 4.170 0.000 0.000 0.291 1098 I C 0.139 176.264 176.117 0.013 0.000 1.010 1098 I CA -0.277 61.042 61.300 0.032 0.000 1.308 1098 I CB 1.295 39.308 38.000 0.022 0.000 1.400 1098 I HN 0.599 nan 8.210 nan 0.000 0.488 1099 Q N 6.467 126.259 119.800 -0.013 0.000 2.243 1099 Q HA 0.416 4.756 4.340 0.000 0.000 0.252 1099 Q C -1.156 174.787 176.000 -0.096 0.000 0.909 1099 Q CA -0.690 55.086 55.803 -0.047 0.000 0.922 1099 Q CB 1.369 30.083 28.738 -0.041 0.000 1.215 1099 Q HN 0.475 nan 8.270 nan 0.000 0.427 1100 I N 6.398 126.910 120.570 -0.097 0.000 2.339 1100 I HA 0.355 4.525 4.170 0.000 0.000 0.290 1100 I C -2.212 173.822 176.117 -0.137 0.000 0.994 1100 I CA -2.722 58.513 61.300 -0.108 0.000 1.191 1100 I CB 0.913 38.874 38.000 -0.066 0.000 1.343 1100 I HN 0.548 nan 8.210 nan 0.000 0.458 1101 P HA 0.074 nan 4.420 nan 0.000 0.267 1101 P C 0.668 177.874 177.300 -0.156 0.000 1.200 1101 P CA 0.053 63.059 63.100 -0.156 0.000 0.772 1101 P CB 0.877 32.539 31.700 -0.062 0.000 0.855 1102 A N 2.472 125.117 122.820 -0.292 0.000 1.892 1102 A HA -0.237 4.084 4.320 0.000 0.000 0.218 1102 A C 1.668 179.187 177.584 -0.108 0.000 1.188 1102 A CA 1.856 53.697 52.037 -0.327 0.000 0.631 1102 A CB -1.724 16.950 19.000 -0.543 0.000 0.822 1102 A HN 0.526 nan 8.150 nan 0.000 0.447 1103 F N -0.370 119.609 119.950 0.048 0.000 2.365 1103 F HA 0.036 4.563 4.527 0.000 0.000 0.300 1103 F C 1.637 177.536 175.800 0.164 0.000 1.090 1103 F CA 0.607 58.720 58.000 0.189 0.000 1.408 1103 F CB -0.370 38.695 39.000 0.108 0.000 1.060 1103 F HN 0.094 nan 8.300 nan 0.000 0.534 1104 L N -0.556 120.810 121.223 0.238 0.000 2.667 1104 L HA 0.082 4.422 4.340 0.000 0.000 0.232 1104 L C 1.993 178.921 176.870 0.097 0.000 1.138 1104 L CA -0.026 54.901 54.840 0.145 0.000 0.921 1104 L CB -0.749 41.362 42.059 0.087 0.000 1.180 1104 L HN 0.275 nan 8.230 nan 0.000 0.487 1105 C N -1.247 118.112 119.300 0.098 0.000 2.413 1105 C HA -0.007 4.453 4.460 0.000 0.000 0.292 1105 C C 2.114 177.142 174.990 0.063 0.000 1.435 1105 C CA 0.546 59.587 59.018 0.038 0.000 1.791 1105 C CB -1.698 26.024 27.740 -0.030 0.000 1.784 1105 C HN 0.550 nan 8.230 nan 0.000 0.548 1106 G N -1.094 107.776 108.800 0.117 0.000 3.044 1106 G HA2 0.169 4.129 3.960 0.000 0.000 0.223 1106 G HA3 0.169 4.129 3.960 0.000 0.000 0.223 1106 G C 0.615 175.537 174.900 0.036 0.000 1.123 1106 G CA -0.119 45.029 45.100 0.079 0.000 0.765 1106 G HN 0.546 nan 8.290 nan 0.000 0.546 1107 Q N 1.529 121.352 119.800 0.038 0.000 2.359 1107 Q HA 0.133 4.474 4.340 0.000 0.000 0.249 1107 Q C 1.326 177.331 176.000 0.009 0.000 1.181 1107 Q CA 0.062 55.877 55.803 0.021 0.000 0.897 1107 Q CB 0.509 29.264 28.738 0.030 0.000 1.424 1107 Q HN 0.154 nan 8.270 nan 0.000 0.478 1108 T N 1.729 116.280 114.554 -0.005 0.000 2.653 1108 T HA -0.192 4.158 4.350 0.000 0.000 0.268 1108 T C 0.952 175.653 174.700 0.002 0.000 1.035 1108 T CA 1.787 63.878 62.100 -0.016 0.000 1.154 1108 T CB 0.084 68.929 68.868 -0.038 0.000 0.862 1108 T HN 0.491 nan 8.240 nan 0.000 0.441 1109 D N 0.595 121.002 120.400 0.012 0.000 2.117 1109 D HA -0.029 4.612 4.640 0.000 0.000 0.197 1109 D C 2.055 178.371 176.300 0.027 0.000 0.987 1109 D CA 0.600 54.616 54.000 0.027 0.000 0.829 1109 D CB -0.431 40.391 40.800 0.036 0.000 0.961 1109 D HN 0.204 nan 8.370 nan 0.000 0.460 1110 L N 0.573 121.806 121.223 0.017 0.000 2.056 1110 L HA -0.082 4.258 4.340 0.000 0.000 0.207 1110 L C 2.241 179.111 176.870 0.001 0.000 1.078 1110 L CA 1.163 56.004 54.840 0.002 0.000 0.749 1110 L CB -0.363 41.692 42.059 -0.007 0.000 0.901 1110 L HN -0.012 nan 8.230 nan 0.000 0.433 1111 L N -1.674 119.553 121.223 0.007 0.000 2.017 1111 L HA -0.232 4.108 4.340 0.000 0.000 0.208 1111 L C 2.396 179.283 176.870 0.029 0.000 1.073 1111 L CA 0.718 55.565 54.840 0.012 0.000 0.745 1111 L CB -0.697 41.367 42.059 0.008 0.000 0.894 1111 L HN 0.253 nan 8.230 nan 0.000 0.432 1112 L N -0.068 121.179 121.223 0.040 0.000 2.083 1112 L HA -0.159 4.181 4.340 0.000 0.000 0.209 1112 L C 2.740 179.642 176.870 0.053 0.000 1.083 1112 L CA 2.001 56.880 54.840 0.066 0.000 0.752 1112 L CB -1.411 40.696 42.059 0.079 0.000 0.899 1112 L HN 0.194 nan 8.230 nan 0.000 0.433 1113 A N -0.921 121.922 122.820 0.039 0.000 1.898 1113 A HA -0.105 4.215 4.320 0.000 0.000 0.216 1113 A C 2.480 180.078 177.584 0.024 0.000 1.181 1113 A CA 1.713 53.769 52.037 0.033 0.000 0.620 1113 A CB -0.764 18.250 19.000 0.024 0.000 0.819 1113 A HN 0.389 nan 8.150 nan 0.000 0.442 1114 A N -0.162 122.667 122.820 0.015 0.000 1.898 1114 A HA 0.220 4.540 4.320 0.000 0.000 0.216 1114 A C 2.509 180.109 177.584 0.027 0.000 1.181 1114 A CA 1.925 53.970 52.037 0.014 0.000 0.620 1114 A CB -1.045 17.958 19.000 0.005 0.000 0.819 1114 A HN 1.052 nan 8.150 nan 0.000 0.442 1115 A N 1.034 123.875 122.820 0.035 0.000 1.940 1115 A HA -0.205 4.115 4.320 0.000 0.000 0.219 1115 A C 2.049 179.654 177.584 0.035 0.000 1.176 1115 A CA 1.989 54.050 52.037 0.040 0.000 0.631 1115 A CB -0.554 18.478 19.000 0.054 0.000 0.814 1115 A HN 0.715 nan 8.150 nan 0.000 0.446 1116 K N 0.072 120.494 120.400 0.036 0.000 2.525 1116 K HA -0.048 4.273 4.320 0.000 0.000 0.192 1116 K C 1.373 177.989 176.600 0.026 0.000 1.029 1116 K CA 1.456 57.761 56.287 0.029 0.000 1.029 1116 K CB -0.615 31.904 32.500 0.032 0.000 0.814 1116 K HN 0.466 nan 8.250 nan 0.000 0.503 1117 T N -3.010 111.561 114.554 0.028 0.000 3.055 1117 T HA 0.130 4.480 4.350 0.000 0.000 0.265 1117 T C 1.657 176.373 174.700 0.026 0.000 1.111 1117 T CA 0.709 62.825 62.100 0.027 0.000 1.118 1117 T CB -0.218 68.666 68.868 0.027 0.000 0.909 1117 T HN 0.491 nan 8.240 nan 0.000 0.501 1118 G N 1.354 110.170 108.800 0.027 0.000 2.199 1118 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 1118 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 1118 G C 0.338 175.258 174.900 0.034 0.000 0.982 1118 G CA -0.089 45.026 45.100 0.026 0.000 0.632 1118 G HN 0.616 nan 8.290 nan 0.000 0.529 1119 R N 0.717 121.241 120.500 0.039 0.000 2.583 1119 R HA 0.740 5.081 4.340 0.000 0.000 0.268 1119 R C 0.895 177.233 176.300 0.063 0.000 1.101 1119 R CA 0.195 56.326 56.100 0.051 0.000 1.180 1119 R CB -0.019 30.311 30.300 0.050 0.000 1.128 1119 R HN 0.707 nan 8.270 nan 0.000 0.568 1120 A N 0.595 123.468 122.820 0.089 0.000 2.351 1120 A HA 0.436 4.756 4.320 0.000 0.000 0.257 1120 A C -0.387 177.274 177.584 0.129 0.000 1.087 1120 A CA -0.386 51.729 52.037 0.131 0.000 0.798 1120 A CB 0.605 19.740 19.000 0.224 0.000 1.033 1120 A HN 0.319 nan 8.150 nan 0.000 0.488 1121 V N 2.271 122.274 119.914 0.148 0.000 2.531 1121 V HA 0.356 4.476 4.120 0.000 0.000 0.301 1121 V C -0.563 175.639 176.094 0.181 0.000 1.034 1121 V CA -0.781 61.590 62.300 0.119 0.000 0.865 1121 V CB 1.689 33.552 31.823 0.067 0.000 0.995 1121 V HN 0.929 nan 8.190 nan 0.000 0.424 1122 N N 3.941 122.716 118.700 0.125 0.000 2.443 1122 N HA 0.502 5.242 4.740 0.000 0.000 0.269 1122 N C -1.124 174.392 175.510 0.010 0.000 0.985 1122 N CA -0.278 52.838 53.050 0.109 0.000 0.921 1122 N CB 1.839 40.333 38.487 0.012 0.000 1.195 1122 N HN 0.383 nan 8.380 nan 0.000 0.492 1123 V N 4.096 124.013 119.914 0.006 0.000 2.394 1123 V HA 0.364 4.484 4.120 0.000 0.000 0.282 1123 V C 0.269 176.296 176.094 -0.112 0.000 1.031 1123 V CA -0.833 61.435 62.300 -0.053 0.000 0.881 1123 V CB 1.092 32.896 31.823 -0.031 0.000 0.982 1123 V HN 0.486 nan 8.190 nan 0.000 0.451 1124 K N 3.792 124.084 120.400 -0.181 0.000 2.339 1124 K HA 0.220 4.540 4.320 0.000 0.000 0.286 1124 K C 0.033 176.485 176.600 -0.246 0.000 1.050 1124 K CA -0.333 55.796 56.287 -0.263 0.000 0.956 1124 K CB 0.960 33.247 32.500 -0.355 0.000 0.990 1124 K HN 0.628 nan 8.250 nan 0.000 0.475 1125 K N 1.693 121.944 120.400 -0.249 0.000 2.412 1125 K HA 0.083 4.403 4.320 0.000 0.000 0.284 1125 K C 0.337 176.696 176.600 -0.401 0.000 1.046 1125 K CA -0.110 56.014 56.287 -0.273 0.000 0.999 1125 K CB 0.401 32.762 32.500 -0.231 0.000 0.941 1125 K HN 0.703 nan 8.250 nan 0.000 0.474 1126 G N 3.163 111.631 108.800 -0.553 0.000 2.474 1126 G HA2 -0.111 3.850 3.960 0.000 0.000 0.233 1126 G HA3 -0.111 3.850 3.960 0.000 0.000 0.233 1126 G C 0.161 174.550 174.900 -0.852 0.000 1.278 1126 G CA -0.382 44.151 45.100 -0.945 0.000 0.861 1126 G HN 0.820 nan 8.290 nan 0.000 0.567 1127 Q N 0.457 119.906 119.800 -0.585 0.000 2.437 1127 Q HA -0.015 4.325 4.340 0.000 0.000 0.210 1127 Q C 1.615 177.510 176.000 -0.175 0.000 0.972 1127 Q CA 1.298 56.945 55.803 -0.260 0.000 0.903 1127 Q CB -0.138 28.581 28.738 -0.033 0.000 0.967 1127 Q HN 0.819 nan 8.270 nan 0.000 0.486 1128 F N -2.855 117.094 119.950 -0.001 0.000 2.695 1128 F HA 0.350 4.877 4.527 0.000 0.000 0.303 1128 F C 0.236 176.007 175.800 -0.048 0.000 1.091 1128 F CA -0.906 57.091 58.000 -0.005 0.000 1.300 1128 F CB 0.164 39.178 39.000 0.024 0.000 1.071 1128 F HN -0.115 nan 8.300 nan 0.000 0.578 1129 L N 2.282 123.250 121.223 -0.425 0.000 2.292 1129 L HA 0.728 5.068 4.340 0.000 0.000 0.284 1129 L C 0.295 176.990 176.870 -0.292 0.000 1.065 1129 L CA -1.177 53.506 54.840 -0.262 0.000 0.806 1129 L CB 0.780 42.613 42.059 -0.378 0.000 1.175 1129 L HN 0.210 nan 8.230 nan 0.000 0.431 1130 A N 6.551 129.170 122.820 -0.335 0.000 2.386 1130 A HA 0.464 4.784 4.320 0.000 0.000 0.248 1130 A C -1.735 175.420 177.584 -0.714 0.000 1.082 1130 A CA -0.878 50.742 52.037 -0.695 0.000 0.789 1130 A CB -0.270 18.123 19.000 -1.012 0.000 1.025 1130 A HN 0.776 nan 8.150 nan 0.000 0.490 1131 P HA -0.166 nan 4.420 nan 0.000 0.215 1131 P C 1.005 178.295 177.300 -0.016 0.000 1.153 1131 P CA 2.002 64.911 63.100 -0.317 0.000 0.853 1131 P CB -0.144 31.430 31.700 -0.210 0.000 0.788 1132 W N -0.270 121.160 121.300 0.217 0.000 2.525 1132 W HA 0.015 4.676 4.660 0.001 0.000 0.259 1132 W C 0.786 177.359 176.519 0.090 0.000 1.253 1132 W CA 0.617 58.149 57.345 0.312 0.000 1.262 1132 W CB -1.786 27.808 29.460 0.224 0.000 1.122 1132 W HN -0.108 nan 8.180 nan 0.000 0.607 1133 D N 0.867 121.264 120.400 -0.005 0.000 2.349 1133 D HA -0.068 4.572 4.640 0.000 0.000 0.224 1133 D C 1.854 178.094 176.300 -0.100 0.000 1.029 1133 D CA 1.551 55.535 54.000 -0.026 0.000 0.879 1133 D CB -0.192 40.590 40.800 -0.029 0.000 0.906 1133 D HN 0.375 nan 8.370 nan 0.000 0.528 1134 T N -2.109 112.403 114.554 -0.069 0.000 3.088 1134 T HA -0.026 4.324 4.350 0.000 0.000 0.259 1134 T C 1.729 176.232 174.700 -0.329 0.000 1.122 1134 T CA 0.249 62.304 62.100 -0.075 0.000 1.095 1134 T CB 0.322 69.260 68.868 0.118 0.000 0.930 1134 T HN 0.041 nan 8.240 nan 0.000 0.508 1135 K N 1.557 121.502 120.400 -0.758 0.000 2.032 1135 K HA -0.165 4.155 4.320 0.000 0.000 0.209 1135 K C 1.864 178.125 176.600 -0.565 0.000 1.048 1135 K CA 1.698 57.219 56.287 -1.277 0.000 0.927 1135 K CB -0.220 31.387 32.500 -1.489 0.000 0.712 1135 K HN 0.192 nan 8.250 nan 0.000 0.441 1136 N N 0.268 118.759 118.700 -0.348 0.000 2.453 1136 N HA -0.093 4.647 4.740 0.000 0.000 0.183 1136 N C 1.548 176.969 175.510 -0.149 0.000 1.041 1136 N CA 0.661 53.589 53.050 -0.203 0.000 0.900 1136 N CB 0.022 38.424 38.487 -0.141 0.000 0.961 1136 N HN 0.032 nan 8.380 nan 0.000 0.443 1137 V N -0.030 119.797 119.914 -0.145 0.000 2.379 1137 V HA -0.115 4.005 4.120 0.000 0.000 0.245 1137 V C 2.258 178.313 176.094 -0.065 0.000 1.044 1137 V CA 0.990 63.241 62.300 -0.082 0.000 1.036 1137 V CB -0.332 31.454 31.823 -0.061 0.000 0.664 1137 V HN 0.052 nan 8.190 nan 0.000 0.453 1138 V N -0.078 119.782 119.914 -0.090 0.000 2.358 1138 V HA -0.262 3.858 4.120 0.000 0.000 0.246 1138 V C 2.427 178.505 176.094 -0.027 0.000 1.047 1138 V CA 2.184 64.462 62.300 -0.036 0.000 1.035 1138 V CB -0.546 31.271 31.823 -0.009 0.000 0.658 1138 V HN 0.640 nan 8.190 nan 0.000 0.452 1139 E N 0.429 120.588 120.200 -0.069 0.000 2.058 1139 E HA -0.278 4.073 4.350 0.000 0.000 0.194 1139 E C 2.294 178.905 176.600 0.018 0.000 0.997 1139 E CA 1.579 57.963 56.400 -0.027 0.000 0.801 1139 E CB -0.044 29.615 29.700 -0.069 0.000 0.746 1139 E HN 0.580 nan 8.360 nan 0.000 0.450 1140 K N 0.211 120.593 120.400 -0.030 0.000 2.032 1140 K HA -0.165 4.155 4.320 0.000 0.000 0.209 1140 K C 2.340 178.987 176.600 0.077 0.000 1.048 1140 K CA 1.391 57.664 56.287 -0.024 0.000 0.927 1140 K CB -0.213 32.250 32.500 -0.062 0.000 0.712 1140 K HN 0.204 nan 8.250 nan 0.000 0.441 1141 L N 1.176 122.430 121.223 0.050 0.000 2.046 1141 L HA -0.223 4.117 4.340 0.000 0.000 0.208 1141 L C 2.388 179.310 176.870 0.086 0.000 1.077 1141 L CA 1.433 56.311 54.840 0.063 0.000 0.747 1141 L CB -0.355 41.725 42.059 0.037 0.000 0.896 1141 L HN 0.172 nan 8.230 nan 0.000 0.432 1142 K N -0.553 119.898 120.400 0.084 0.000 2.057 1142 K HA -0.216 4.104 4.320 0.000 0.000 0.207 1142 K C 2.092 178.760 176.600 0.114 0.000 1.049 1142 K CA 1.573 57.907 56.287 0.078 0.000 0.931 1142 K CB -0.317 32.222 32.500 0.065 0.000 0.714 1142 K HN 0.127 nan 8.250 nan 0.000 0.440 1143 F N 1.204 121.149 119.950 -0.008 0.000 2.161 1143 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 1143 F C 1.839 177.638 175.800 -0.002 0.000 1.089 1143 F CA 1.619 59.616 58.000 -0.006 0.000 1.282 1143 F CB -0.178 38.816 39.000 -0.009 0.000 1.010 1143 F HN -0.007 nan 8.300 nan 0.000 0.485 1144 G N -1.260 107.697 108.800 0.261 0.000 2.985 1144 G HA2 0.305 4.265 3.960 0.000 0.000 0.209 1144 G HA3 0.305 4.265 3.960 0.000 0.000 0.209 1144 G C 1.210 176.140 174.900 0.050 0.000 1.165 1144 G CA 0.343 45.537 45.100 0.157 0.000 0.776 1144 G HN 0.903 nan 8.290 nan 0.000 0.541 1145 G N -1.491 107.323 108.800 0.022 0.000 2.184 1145 G HA2 0.138 4.098 3.960 0.000 0.000 0.206 1145 G HA3 0.138 4.098 3.960 0.000 0.000 0.206 1145 G C 0.473 175.382 174.900 0.015 0.000 0.995 1145 G CA 0.038 45.139 45.100 0.002 0.000 0.651 1145 G HN 1.263 nan 8.290 nan 0.000 0.511 1146 A N 0.108 122.945 122.820 0.028 0.000 2.451 1146 A HA 0.693 5.013 4.320 0.000 0.000 0.266 1146 A C 1.084 178.675 177.584 0.012 0.000 1.119 1146 A CA 1.065 53.116 52.037 0.024 0.000 0.786 1146 A CB 0.356 19.375 19.000 0.030 0.000 1.061 1146 A HN 0.393 nan 8.150 nan 0.000 0.503 1147 K N 0.876 121.279 120.400 0.005 0.000 2.348 1147 K HA 0.092 4.412 4.320 0.000 0.000 0.194 1147 K C 0.387 176.970 176.600 -0.028 0.000 1.052 1147 K CA 0.581 56.865 56.287 -0.006 0.000 1.004 1147 K CB 0.546 33.046 32.500 -0.000 0.000 0.873 1147 K HN 0.798 nan 8.250 nan 0.000 0.523 1148 E N 1.640 121.821 120.200 -0.031 0.000 2.186 1148 E HA 0.303 4.653 4.350 0.000 0.000 0.255 1148 E C -1.319 175.206 176.600 -0.125 0.000 0.881 1148 E CA -0.299 56.044 56.400 -0.095 0.000 0.752 1148 E CB 0.782 30.463 29.700 -0.031 0.000 1.176 1148 E HN 0.039 nan 8.360 nan 0.000 0.421 1149 I N 4.146 124.570 120.570 -0.244 0.000 2.509 1149 I HA 0.407 4.577 4.170 0.000 0.000 0.293 1149 I C -1.108 174.799 176.117 -0.349 0.000 1.020 1149 I CA -0.933 60.265 61.300 -0.170 0.000 1.088 1149 I CB 1.378 39.346 38.000 -0.053 0.000 1.267 1149 I HN 0.497 nan 8.210 nan 0.000 0.430 1150 Y N 5.077 125.383 120.300 0.009 0.000 2.536 1150 Y HA 0.674 5.225 4.550 0.001 0.000 0.347 1150 Y C -0.578 175.316 175.900 -0.010 0.000 1.000 1150 Y CA -0.859 57.238 58.100 -0.004 0.000 1.051 1150 Y CB 1.983 40.430 38.460 -0.022 0.000 1.259 1150 Y HN 0.259 nan 8.280 nan 0.000 0.468 1151 L N 2.104 123.416 121.223 0.149 0.000 2.356 1151 L HA 0.564 4.904 4.340 0.000 0.000 0.277 1151 L C -0.723 176.156 176.870 0.015 0.000 0.996 1151 L CA -0.568 54.310 54.840 0.063 0.000 0.822 1151 L CB 2.124 44.228 42.059 0.076 0.000 1.256 1151 L HN 0.641 nan 8.230 nan 0.000 0.413 1152 T N 1.316 115.830 114.554 -0.066 0.000 2.758 1152 T HA 0.208 4.558 4.350 0.000 0.000 0.285 1152 T C -0.271 174.327 174.700 -0.170 0.000 0.981 1152 T CA -0.393 61.625 62.100 -0.137 0.000 0.965 1152 T CB 1.386 70.100 68.868 -0.257 0.000 0.927 1152 T HN 0.412 nan 8.240 nan 0.000 0.448 1153 E N 2.877 123.004 120.200 -0.122 0.000 2.180 1153 E HA 0.244 4.594 4.350 0.000 0.000 0.283 1153 E C 0.478 176.952 176.600 -0.210 0.000 1.061 1153 E CA -0.505 55.821 56.400 -0.123 0.000 0.861 1153 E CB 0.411 30.110 29.700 -0.001 0.000 1.056 1153 E HN 0.593 nan 8.360 nan 0.000 0.407 1154 R N 3.206 123.561 120.500 -0.241 0.000 2.642 1154 R HA 0.508 4.848 4.340 0.000 0.000 0.435 1154 R C 0.210 176.396 176.300 -0.190 0.000 1.046 1154 R CA -0.196 55.749 56.100 -0.259 0.000 1.103 1154 R CB 0.112 30.217 30.300 -0.325 0.000 1.425 1154 R HN 0.632 nan 8.270 nan 0.000 0.586 1155 G N -0.095 108.600 108.800 -0.174 0.000 2.662 1155 G HA2 -0.024 3.937 3.960 0.000 0.000 0.686 1155 G HA3 -0.024 3.937 3.960 0.000 0.000 0.686 1155 G C -0.895 173.911 174.900 -0.157 0.000 1.271 1155 G CA -0.453 44.556 45.100 -0.150 0.000 0.816 1155 G HN 0.211 nan 8.290 nan 0.000 0.608 1156 T N 0.690 115.172 114.554 -0.120 0.000 2.900 1156 T HA 0.651 5.001 4.350 0.000 0.000 0.295 1156 T C 0.330 175.035 174.700 0.007 0.000 1.044 1156 T CA -0.033 62.014 62.100 -0.088 0.000 0.995 1156 T CB 1.725 70.529 68.868 -0.106 0.000 1.072 1156 T HN 0.899 nan 8.240 nan 0.000 0.473 1157 T N 2.917 117.498 114.554 0.046 0.000 2.871 1157 T HA 0.192 4.542 4.350 0.000 0.000 0.296 1157 T C -0.753 174.046 174.700 0.164 0.000 0.998 1157 T CA 0.459 62.623 62.100 0.108 0.000 1.162 1157 T CB -0.425 68.513 68.868 0.117 0.000 0.947 1157 T HN 0.425 nan 8.240 nan 0.000 0.536 1158 F N 3.808 123.742 119.950 -0.027 0.000 2.676 1158 F HA 0.519 5.046 4.527 0.000 0.000 0.371 1158 F C 0.689 176.451 175.800 -0.064 0.000 1.141 1158 F CA 0.052 58.023 58.000 -0.048 0.000 1.133 1158 F CB -0.030 38.944 39.000 -0.044 0.000 1.376 1158 F HN 0.941 nan 8.300 nan 0.000 0.491 1159 G N 2.943 111.523 108.800 -0.366 0.000 2.645 1159 G HA2 -0.297 3.663 3.960 0.000 0.000 0.246 1159 G HA3 -0.297 3.663 3.960 0.000 0.000 0.246 1159 G C -1.262 173.483 174.900 -0.257 0.000 1.322 1159 G CA -0.393 44.431 45.100 -0.460 0.000 0.898 1159 G HN 0.537 nan 8.290 nan 0.000 0.573 1160 Y N 1.557 121.831 120.300 -0.044 0.000 2.299 1160 Y HA 0.428 4.978 4.550 0.000 0.000 0.326 1160 Y C 1.531 177.447 175.900 0.027 0.000 1.164 1160 Y CA -0.373 57.728 58.100 0.001 0.000 1.234 1160 Y CB 0.821 39.278 38.460 -0.005 0.000 1.219 1160 Y HN 0.651 nan 8.280 nan 0.000 0.497 1161 N N 1.755 120.594 118.700 0.232 0.000 2.716 1161 N HA -0.330 4.410 4.740 0.000 0.000 0.250 1161 N C -0.771 174.823 175.510 0.139 0.000 1.033 1161 N CA 1.002 54.145 53.050 0.154 0.000 0.727 1161 N CB -1.099 37.462 38.487 0.123 0.000 0.950 1161 N HN 0.879 nan 8.380 nan 0.000 0.541 1162 N N -0.382 118.407 118.700 0.148 0.000 2.484 1162 N HA 0.592 5.332 4.740 0.000 0.000 0.269 1162 N C -1.506 174.099 175.510 0.159 0.000 1.237 1162 N CA -0.564 52.578 53.050 0.154 0.000 0.838 1162 N CB 1.657 40.262 38.487 0.197 0.000 1.593 1162 N HN -0.015 nan 8.380 nan 0.000 0.485 1163 L N 1.970 123.259 121.223 0.110 0.000 2.388 1163 L HA 0.669 5.009 4.340 0.000 0.000 0.264 1163 L C -0.782 176.067 176.870 -0.036 0.000 0.998 1163 L CA -0.976 53.898 54.840 0.057 0.000 0.817 1163 L CB 2.088 44.156 42.059 0.016 0.000 1.338 1163 L HN 0.286 nan 8.230 nan 0.000 0.414 1164 V N 2.847 122.690 119.914 -0.119 0.000 2.864 1164 V HA 0.587 4.707 4.120 0.000 0.000 0.314 1164 V C -0.817 175.132 176.094 -0.241 0.000 1.073 1164 V CA -0.490 61.640 62.300 -0.283 0.000 0.956 1164 V CB 2.603 34.059 31.823 -0.613 0.000 1.023 1164 V HN 0.411 nan 8.190 nan 0.000 0.435 1165 V N 4.732 124.479 119.914 -0.278 0.000 2.347 1165 V HA 0.399 4.519 4.120 0.000 0.000 0.280 1165 V C -0.470 175.341 176.094 -0.472 0.000 1.021 1165 V CA -0.436 61.617 62.300 -0.411 0.000 0.847 1165 V CB 1.466 32.946 31.823 -0.572 0.000 0.990 1165 V HN 0.926 nan 8.190 nan 0.000 0.444 1166 D N 4.064 124.229 120.400 -0.390 0.000 2.485 1166 D HA 0.268 4.909 4.640 0.000 0.000 0.221 1166 D C 0.699 176.840 176.300 -0.264 0.000 1.112 1166 D CA -0.438 53.417 54.000 -0.242 0.000 0.911 1166 D CB 0.548 41.255 40.800 -0.155 0.000 1.019 1166 D HN 0.387 nan 8.370 nan 0.000 0.516 1167 F N 1.799 121.704 119.950 -0.074 0.000 2.494 1167 F HA -0.041 4.486 4.527 0.000 0.000 0.298 1167 F C 2.206 177.973 175.800 -0.055 0.000 1.106 1167 F CA 0.519 58.473 58.000 -0.077 0.000 1.452 1167 F CB 0.031 38.969 39.000 -0.103 0.000 1.085 1167 F HN 0.270 nan 8.300 nan 0.000 0.569 1168 R N -0.257 120.290 120.500 0.079 0.000 2.189 1168 R HA -0.126 4.215 4.340 0.000 0.000 0.223 1168 R C 2.462 178.783 176.300 0.034 0.000 1.092 1168 R CA 1.223 57.363 56.100 0.066 0.000 0.989 1168 R CB -0.536 29.812 30.300 0.081 0.000 0.876 1168 R HN 0.343 nan 8.270 nan 0.000 0.457 1169 S N 0.658 116.348 115.700 -0.017 0.000 2.399 1169 S HA -0.114 4.356 4.470 0.000 0.000 0.231 1169 S C 1.851 176.429 174.600 -0.038 0.000 1.022 1169 S CA 0.728 58.901 58.200 -0.046 0.000 0.983 1169 S CB -0.128 63.005 63.200 -0.112 0.000 0.803 1169 S HN 0.072 nan 8.310 nan 0.000 0.480 1170 L N 2.813 124.028 121.223 -0.012 0.000 1.970 1170 L HA 0.035 4.375 4.340 0.000 0.000 0.212 1170 L C -0.377 176.454 176.870 -0.066 0.000 1.071 1170 L CA 2.003 56.834 54.840 -0.015 0.000 0.751 1170 L CB -1.597 40.485 42.059 0.038 0.000 0.889 1170 L HN 0.278 nan 8.230 nan 0.000 0.432 1171 P HA -0.134 nan 4.420 nan 0.000 0.221 1171 P C 2.011 179.216 177.300 -0.158 0.000 1.150 1171 P CA 1.497 64.540 63.100 -0.096 0.000 0.800 1171 P CB 0.121 31.789 31.700 -0.052 0.000 0.787 1172 I N -0.483 120.012 120.570 -0.126 0.000 2.163 1172 I HA -0.190 3.980 4.170 0.000 0.000 0.240 1172 I C 2.755 178.581 176.117 -0.484 0.000 1.081 1172 I CA 1.512 62.700 61.300 -0.187 0.000 1.353 1172 I CB -0.662 37.365 38.000 0.045 0.000 1.054 1172 I HN -0.192 nan 8.210 nan 0.000 0.407 1173 M N 0.062 119.482 119.600 -0.300 0.000 2.374 1173 M HA -0.164 4.316 4.480 0.000 0.000 0.264 1173 M C 2.066 178.050 176.300 -0.527 0.000 1.067 1173 M CA 1.147 56.231 55.300 -0.360 0.000 1.103 1173 M CB -0.371 32.209 32.600 -0.034 0.000 1.402 1173 M HN -0.003 nan 8.290 nan 0.000 0.444 1174 K N 1.080 121.254 120.400 -0.377 0.000 2.362 1174 K HA -0.113 4.208 4.320 0.000 0.000 0.200 1174 K C 1.654 178.041 176.600 -0.354 0.000 1.046 1174 K CA 1.321 57.441 56.287 -0.278 0.000 0.952 1174 K CB -0.146 32.244 32.500 -0.184 0.000 0.753 1174 K HN 0.407 nan 8.250 nan 0.000 0.466 1175 Q N -1.289 118.134 119.800 -0.628 0.000 2.226 1175 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 1175 Q C 0.487 176.326 176.000 -0.268 0.000 0.975 1175 Q CA 1.636 57.121 55.803 -0.530 0.000 0.866 1175 Q CB -0.020 28.233 28.738 -0.808 0.000 0.915 1175 Q HN 0.623 nan 8.270 nan 0.000 0.440 1176 W N -2.664 118.638 121.300 0.004 0.000 2.324 1176 W HA 0.708 5.368 4.660 -0.000 0.000 0.316 1176 W C -0.200 176.304 176.519 -0.025 0.000 0.927 1176 W CA -0.233 57.109 57.345 -0.005 0.000 1.438 1176 W CB 0.192 29.656 29.460 0.007 0.000 1.085 1176 W HN -0.112 nan 8.180 nan 0.000 0.532 1177 A N 0.617 123.480 122.820 0.072 0.000 2.566 1177 A HA 0.584 4.904 4.320 0.000 0.000 0.290 1177 A C -1.120 176.439 177.584 -0.041 0.000 1.071 1177 A CA -1.255 50.802 52.037 0.034 0.000 0.658 1177 A CB 0.868 19.936 19.000 0.112 0.000 1.285 1177 A HN 0.026 nan 8.150 nan 0.000 0.427 1178 K N 0.333 120.677 120.400 -0.093 0.000 2.270 1178 K HA 0.517 4.837 4.320 0.000 0.000 0.276 1178 K C -0.788 175.854 176.600 0.069 0.000 1.023 1178 K CA -0.198 56.065 56.287 -0.040 0.000 0.955 1178 K CB 1.240 33.673 32.500 -0.111 0.000 0.975 1178 K HN 0.382 nan 8.250 nan 0.000 0.471 1179 V N 4.710 124.660 119.914 0.060 0.000 2.459 1179 V HA 0.354 4.474 4.120 0.000 0.000 0.295 1179 V C -0.220 175.912 176.094 0.064 0.000 1.029 1179 V CA -0.896 61.438 62.300 0.058 0.000 0.874 1179 V CB 1.402 33.230 31.823 0.008 0.000 0.985 1179 V HN 0.576 nan 8.190 nan 0.000 0.438 1180 I N 4.093 124.693 120.570 0.051 0.000 2.530 1180 I HA 0.397 4.567 4.170 0.000 0.000 0.297 1180 I C -0.805 175.346 176.117 0.057 0.000 1.011 1180 I CA -0.885 60.421 61.300 0.011 0.000 1.107 1180 I CB 1.705 39.673 38.000 -0.054 0.000 1.285 1180 I HN 0.678 nan 8.210 nan 0.000 0.436 1181 Y N 4.677 124.978 120.300 0.001 0.000 2.331 1181 Y HA 0.343 4.893 4.550 0.000 0.000 0.338 1181 Y C -0.111 175.827 175.900 0.063 0.000 0.976 1181 Y CA -0.862 57.257 58.100 0.031 0.000 1.137 1181 Y CB 0.924 39.452 38.460 0.112 0.000 1.172 1181 Y HN 0.514 nan 8.280 nan 0.000 0.478 1182 D N 5.251 125.206 120.400 -0.742 0.000 2.441 1182 D HA 0.237 4.878 4.640 0.000 0.000 0.221 1182 D C 0.605 176.434 176.300 -0.785 0.000 1.156 1182 D CA 0.306 53.990 54.000 -0.526 0.000 0.896 1182 D CB 1.242 41.736 40.800 -0.510 0.000 1.028 1182 D HN 0.813 nan 8.370 nan 0.000 0.509 1183 A N 3.114 125.664 122.820 -0.449 0.000 2.121 1183 A HA -0.078 4.242 4.320 0.000 0.000 0.218 1183 A C 1.900 179.465 177.584 -0.033 0.000 1.154 1183 A CA 1.165 53.109 52.037 -0.156 0.000 0.679 1183 A CB 0.008 19.104 19.000 0.161 0.000 0.795 1183 A HN 0.557 nan 8.150 nan 0.000 0.458 1184 T N -1.042 113.478 114.554 -0.056 0.000 2.837 1184 T HA -0.009 4.341 4.350 0.000 0.000 0.248 1184 T C 1.659 176.240 174.700 -0.197 0.000 1.033 1184 T CA 1.546 63.571 62.100 -0.126 0.000 1.150 1184 T CB -0.429 68.312 68.868 -0.212 0.000 0.865 1184 T HN 0.690 nan 8.240 nan 0.000 0.425 1185 H N 0.909 119.948 119.070 -0.052 0.000 2.524 1185 H HA 0.196 4.752 4.556 0.000 0.000 0.282 1185 H C 2.318 177.590 175.328 -0.092 0.000 1.016 1185 H CA 0.796 56.793 56.048 -0.086 0.000 1.270 1185 H CB -0.043 29.620 29.762 -0.166 0.000 1.394 1185 H HN 0.174 nan 8.280 nan 0.000 0.568 1186 S N 0.093 115.778 115.700 -0.024 0.000 2.481 1186 S HA -0.075 4.395 4.470 0.000 0.000 0.231 1186 S C 1.958 176.582 174.600 0.040 0.000 0.996 1186 S CA 1.006 59.197 58.200 -0.015 0.000 0.942 1186 S CB 0.039 63.233 63.200 -0.010 0.000 0.768 1186 S HN 0.479 nan 8.310 nan 0.000 0.520 1187 V N -1.374 118.580 119.914 0.068 0.000 3.578 1187 V HA 0.289 4.409 4.120 0.000 0.000 0.290 1187 V C 0.283 176.437 176.094 0.099 0.000 1.376 1187 V CA -0.318 62.049 62.300 0.111 0.000 1.083 1187 V CB -0.480 31.458 31.823 0.192 0.000 0.911 1187 V HN 0.221 nan 8.190 nan 0.000 0.433 1188 Q N 1.205 121.046 119.800 0.068 0.000 2.373 1188 Q HA 0.516 4.856 4.340 0.000 0.000 0.255 1188 Q C -0.793 175.256 176.000 0.081 0.000 0.980 1188 Q CA -0.058 55.788 55.803 0.071 0.000 0.882 1188 Q CB 1.633 30.412 28.738 0.067 0.000 1.249 1188 Q HN 0.510 nan 8.270 nan 0.000 0.438 1189 L N 4.602 125.877 121.223 0.086 0.000 2.259 1189 L HA 0.344 4.684 4.340 0.000 0.000 0.288 1189 L C -2.122 174.804 176.870 0.093 0.000 1.051 1189 L CA -2.208 52.688 54.840 0.092 0.000 0.824 1189 L CB 0.534 42.648 42.059 0.093 0.000 1.206 1189 L HN 0.327 nan 8.230 nan 0.000 0.429 1190 P HA 0.090 nan 4.420 nan 0.000 0.262 1190 P C 0.578 177.940 177.300 0.102 0.000 1.182 1190 P CA 0.567 63.737 63.100 0.116 0.000 0.761 1190 P CB 0.621 32.405 31.700 0.140 0.000 0.795 1200 M N 1.122 120.824 119.600 0.170 0.000 2.023 1200 M HA 0.464 4.945 4.480 0.000 0.000 0.325 1200 M C 1.191 177.552 176.300 0.102 0.000 0.963 1200 M CA -0.542 54.855 55.300 0.162 0.000 0.928 1200 M CB 1.896 34.707 32.600 0.353 0.000 1.429 1200 M HN 0.650 nan 8.290 nan 0.000 0.404 1201 R N 2.358 122.868 120.500 0.016 0.000 2.159 1201 R HA -0.176 4.165 4.340 0.000 0.000 0.237 1201 R C 1.589 177.864 176.300 -0.043 0.000 1.131 1201 R CA 2.122 58.223 56.100 0.002 0.000 0.982 1201 R CB 0.132 30.422 30.300 -0.016 0.000 0.868 1201 R HN 0.844 nan 8.270 nan 0.000 0.453 1202 E N -0.558 119.522 120.200 -0.199 0.000 2.401 1202 E HA -0.188 4.162 4.350 0.000 0.000 0.199 1202 E C 0.754 177.137 176.600 -0.361 0.000 1.023 1202 E CA 0.945 57.143 56.400 -0.337 0.000 0.859 1202 E CB -0.148 29.221 29.700 -0.553 0.000 0.780 1202 E HN 0.504 nan 8.360 nan 0.000 0.523 1203 F N 0.362 120.362 119.950 0.084 0.000 2.695 1203 F HA 0.315 4.842 4.527 0.000 0.000 0.303 1203 F C 1.860 177.743 175.800 0.140 0.000 1.091 1203 F CA -0.521 57.536 58.000 0.095 0.000 1.300 1203 F CB 0.156 39.204 39.000 0.081 0.000 1.071 1203 F HN -0.096 nan 8.300 nan 0.000 0.578 1204 I N 0.087 120.819 120.570 0.271 0.000 2.099 1204 I HA -0.364 3.807 4.170 0.000 0.000 0.239 1204 I C 2.460 178.787 176.117 0.349 0.000 1.066 1204 I CA 1.916 63.376 61.300 0.267 0.000 1.324 1204 I CB -0.453 37.648 38.000 0.168 0.000 1.037 1204 I HN 0.194 nan 8.210 nan 0.000 0.401 1205 F N 2.401 122.418 119.950 0.112 0.000 2.102 1205 F HA -0.135 4.392 4.527 0.000 0.000 0.298 1205 F C -0.333 175.520 175.800 0.090 0.000 1.105 1205 F CA 0.984 59.037 58.000 0.089 0.000 1.239 1205 F CB -0.989 38.040 39.000 0.048 0.000 0.991 1205 F HN 0.017 nan 8.300 nan 0.000 0.474 1206 P HA -0.181 nan 4.420 nan 0.000 0.217 1206 P C 1.818 179.120 177.300 0.003 0.000 1.150 1206 P CA 1.532 64.598 63.100 -0.057 0.000 0.832 1206 P CB -0.244 31.474 31.700 0.030 0.000 0.787 1207 L N -1.098 120.214 121.223 0.149 0.000 2.201 1207 L HA -0.070 4.270 4.340 0.000 0.000 0.212 1207 L C 2.685 179.584 176.870 0.048 0.000 1.105 1207 L CA 0.887 55.819 54.840 0.154 0.000 0.775 1207 L CB -0.639 41.626 42.059 0.344 0.000 0.913 1207 L HN -0.094 nan 8.230 nan 0.000 0.440 1208 I N -0.155 120.542 120.570 0.212 0.000 2.353 1208 I HA -0.257 3.913 4.170 0.000 0.000 0.248 1208 I C 2.757 178.909 176.117 0.059 0.000 1.119 1208 I CA 1.040 62.483 61.300 0.239 0.000 1.417 1208 I CB -0.025 38.227 38.000 0.420 0.000 1.078 1208 I HN 0.223 nan 8.210 nan 0.000 0.421 1209 R N 0.653 121.147 120.500 -0.010 0.000 2.081 1209 R HA -0.151 4.189 4.340 0.000 0.000 0.235 1209 R C 2.345 178.528 176.300 -0.196 0.000 1.131 1209 R CA 1.424 57.458 56.100 -0.111 0.000 0.960 1209 R CB -0.553 29.600 30.300 -0.245 0.000 0.856 1209 R HN 0.413 nan 8.270 nan 0.000 0.436 1210 A N 1.613 124.241 122.820 -0.321 0.000 1.883 1210 A HA -0.142 4.178 4.320 0.000 0.000 0.217 1210 A C 2.448 179.655 177.584 -0.628 0.000 1.186 1210 A CA 1.759 53.440 52.037 -0.592 0.000 0.624 1210 A CB -0.689 17.711 19.000 -0.999 0.000 0.822 1210 A HN 0.394 nan 8.150 nan 0.000 0.444 1211 A N -0.062 122.455 122.820 -0.504 0.000 1.883 1211 A HA -0.089 4.231 4.320 0.000 0.000 0.217 1211 A C 2.331 179.866 177.584 -0.082 0.000 1.186 1211 A CA 2.625 54.514 52.037 -0.246 0.000 0.624 1211 A CB -1.333 17.485 19.000 -0.304 0.000 0.822 1211 A HN 1.215 nan 8.150 nan 0.000 0.444 1212 V N -2.904 116.997 119.914 -0.022 0.000 2.667 1212 V HA 0.127 4.248 4.120 0.000 0.000 0.252 1212 V C 2.415 178.564 176.094 0.092 0.000 1.065 1212 V CA 1.543 63.879 62.300 0.060 0.000 1.083 1212 V CB -1.214 30.633 31.823 0.039 0.000 0.692 1212 V HN 0.513 nan 8.190 nan 0.000 0.468 1213 A N 0.529 123.347 122.820 -0.005 0.000 1.897 1213 A HA -0.010 4.310 4.320 0.000 0.000 0.215 1213 A C 2.342 179.985 177.584 0.098 0.000 1.181 1213 A CA 1.929 53.989 52.037 0.038 0.000 0.620 1213 A CB -0.706 18.244 19.000 -0.084 0.000 0.821 1213 A HN 0.415 nan 8.150 nan 0.000 0.443 1214 V N -0.773 119.111 119.914 -0.051 0.000 2.307 1214 V HA 0.231 4.351 4.120 0.000 0.000 0.245 1214 V C 1.346 177.362 176.094 -0.130 0.000 1.045 1214 V CA 1.462 63.728 62.300 -0.055 0.000 1.024 1214 V CB -1.249 30.517 31.823 -0.095 0.000 0.651 1214 V HN 1.276 nan 8.190 nan 0.000 0.449 1215 G N -0.559 108.089 108.800 -0.254 0.000 3.400 1215 G HA2 0.130 4.090 3.960 0.000 0.000 0.679 1215 G HA3 0.130 4.090 3.960 0.000 0.000 0.679 1215 G C -0.803 173.901 174.900 -0.326 0.000 1.239 1215 G CA -0.657 44.000 45.100 -0.739 0.000 1.049 1215 G HN 1.086 nan 8.290 nan 0.000 0.539 1216 C N 0.306 119.520 119.300 -0.143 0.000 3.318 1216 C HA 0.851 5.311 4.460 0.000 0.000 0.322 1216 C C 0.494 175.549 174.990 0.108 0.000 1.398 1216 C CA -0.532 58.492 59.018 0.010 0.000 1.339 1216 C CB 1.857 29.659 27.740 0.104 0.000 1.668 1216 C HN 0.668 nan 8.230 nan 0.000 0.462 1217 D N 0.447 120.870 120.400 0.038 0.000 2.339 1217 D HA 0.399 5.039 4.640 0.000 0.000 0.217 1217 D C 0.777 176.871 176.300 -0.343 0.000 1.050 1217 D CA 1.269 55.272 54.000 0.004 0.000 0.856 1217 D CB 0.869 41.697 40.800 0.047 0.000 0.922 1217 D HN 1.122 nan 8.370 nan 0.000 0.518 1218 G N 0.132 108.624 108.800 -0.513 0.000 2.338 1218 G HA2 0.389 4.350 3.960 0.000 0.000 0.295 1218 G HA3 0.389 4.350 3.960 0.000 0.000 0.295 1218 G C -1.452 173.196 174.900 -0.420 0.000 1.461 1218 G CA -0.511 43.976 45.100 -1.023 0.000 0.817 1218 G HN 0.039 nan 8.290 nan 0.000 0.556 1219 V N -2.035 117.683 119.914 -0.328 0.000 2.914 1219 V HA 0.903 5.023 4.120 0.000 0.000 0.314 1219 V C -1.022 175.086 176.094 0.023 0.000 1.084 1219 V CA -1.235 61.085 62.300 0.033 0.000 0.963 1219 V CB 1.862 33.820 31.823 0.226 0.000 1.025 1219 V HN 1.327 nan 8.190 nan 0.000 0.432 1220 F N 4.367 124.246 119.950 -0.118 0.000 2.467 1220 F HA 0.908 5.435 4.527 0.000 0.000 0.336 1220 F C -0.613 175.120 175.800 -0.112 0.000 1.123 1220 F CA -1.202 56.718 58.000 -0.133 0.000 0.964 1220 F CB 1.921 40.830 39.000 -0.152 0.000 1.136 1220 F HN 0.627 nan 8.300 nan 0.000 0.447 1221 M N 5.572 124.958 119.600 -0.356 0.000 2.271 1221 M HA 0.308 4.788 4.480 0.000 0.000 0.285 1221 M C -1.192 174.884 176.300 -0.373 0.000 1.059 1221 M CA -0.569 54.599 55.300 -0.220 0.000 0.940 1221 M CB 2.570 35.109 32.600 -0.102 0.000 1.636 1221 M HN 0.518 nan 8.290 nan 0.000 0.460 1222 E N 1.640 121.690 120.200 -0.249 0.000 2.259 1222 E HA 0.420 4.770 4.350 0.000 0.000 0.281 1222 E C -0.543 175.980 176.600 -0.128 0.000 1.027 1222 E CA -0.171 56.100 56.400 -0.215 0.000 0.838 1222 E CB 1.872 31.499 29.700 -0.122 0.000 1.066 1222 E HN 0.484 nan 8.360 nan 0.000 0.401 1223 T N 2.261 116.746 114.554 -0.114 0.000 2.909 1223 T HA 0.271 4.621 4.350 0.000 0.000 0.299 1223 T C -1.659 173.061 174.700 0.034 0.000 1.073 1223 T CA -0.635 61.439 62.100 -0.043 0.000 0.999 1223 T CB 1.253 70.082 68.868 -0.066 0.000 1.098 1223 T HN 0.464 nan 8.240 nan 0.000 0.477 1224 H N 3.104 122.142 119.070 -0.054 0.000 2.974 1224 H HA 0.362 4.918 4.556 0.000 0.000 0.366 1224 H C -2.508 172.807 175.328 -0.023 0.000 1.155 1224 H CA -1.636 54.393 56.048 -0.031 0.000 1.186 1224 H CB 2.558 32.304 29.762 -0.027 0.000 1.799 1224 H HN 0.319 nan 8.280 nan 0.000 0.541 1225 P HA -0.114 nan 4.420 nan 0.000 0.216 1225 P C -0.703 176.721 177.300 0.206 0.000 1.153 1225 P CA 1.593 64.753 63.100 0.101 0.000 0.858 1225 P CB 0.386 32.079 31.700 -0.012 0.000 0.789 1226 E N -2.597 117.866 120.200 0.438 0.000 2.914 1226 E HA 0.156 4.506 4.350 0.000 0.000 0.246 1226 E C -2.251 174.281 176.600 -0.113 0.000 1.146 1226 E CA -1.666 54.819 56.400 0.140 0.000 0.803 1226 E CB 1.177 30.939 29.700 0.104 0.000 1.409 1226 E HN 0.053 nan 8.360 nan 0.000 0.392 1227 P HA -0.291 nan 4.420 nan 0.000 0.217 1227 P C 1.002 178.153 177.300 -0.248 0.000 1.158 1227 P CA 1.541 64.485 63.100 -0.261 0.000 0.887 1227 P CB 0.204 31.840 31.700 -0.107 0.000 0.792 1228 E N -0.141 119.975 120.200 -0.140 0.000 2.396 1228 E HA -0.174 4.176 4.350 0.000 0.000 0.200 1228 E C 1.215 177.746 176.600 -0.116 0.000 1.023 1228 E CA 1.358 57.696 56.400 -0.102 0.000 0.857 1228 E CB -0.969 28.696 29.700 -0.058 0.000 0.775 1228 E HN 0.306 nan 8.360 nan 0.000 0.525 1229 K N 0.030 120.329 120.400 -0.169 0.000 2.374 1229 K HA 0.387 4.707 4.320 0.000 0.000 0.202 1229 K C 0.257 176.740 176.600 -0.195 0.000 1.040 1229 K CA 0.171 56.380 56.287 -0.130 0.000 1.085 1229 K CB 0.811 33.284 32.500 -0.044 0.000 0.873 1229 K HN 0.164 nan 8.250 nan 0.000 0.539 1230 A N 0.968 123.554 122.820 -0.390 0.000 2.448 1230 A HA 0.120 4.440 4.320 0.000 0.000 0.239 1230 A C 0.891 178.388 177.584 -0.144 0.000 1.080 1230 A CA 0.002 51.837 52.037 -0.337 0.000 0.779 1230 A CB 0.163 18.915 19.000 -0.412 0.000 1.026 1230 A HN 0.269 nan 8.150 nan 0.000 0.499 1231 L N 0.846 122.003 121.223 -0.111 0.000 2.592 1231 L HA 0.135 4.475 4.340 0.000 0.000 0.227 1231 L C 0.636 177.538 176.870 0.053 0.000 1.127 1231 L CA 0.768 55.535 54.840 -0.122 0.000 0.884 1231 L CB -0.525 41.224 42.059 -0.516 0.000 1.065 1231 L HN 0.798 nan 8.230 nan 0.000 0.457 1232 S N -2.681 113.056 115.700 0.062 0.000 2.535 1232 S HA 0.305 4.775 4.470 0.000 0.000 0.272 1232 S C -0.526 174.103 174.600 0.048 0.000 1.149 1232 S CA -0.829 57.430 58.200 0.098 0.000 0.888 1232 S CB 1.882 65.184 63.200 0.169 0.000 1.110 1232 S HN 0.162 nan 8.310 nan 0.000 0.463 1233 D N 0.718 121.143 120.400 0.042 0.000 2.701 1233 D HA -0.191 4.449 4.640 0.000 0.000 0.235 1233 D C 1.235 177.516 176.300 -0.030 0.000 1.155 1233 D CA 1.095 55.101 54.000 0.010 0.000 0.649 1233 D CB -1.345 39.455 40.800 -0.000 0.000 1.050 1233 D HN 0.914 nan 8.370 nan 0.000 0.425 1234 A N -0.519 122.275 122.820 -0.044 0.000 2.019 1234 A HA -0.153 4.168 4.320 0.000 0.000 0.219 1234 A C 2.350 179.896 177.584 -0.064 0.000 1.164 1234 A CA 1.834 53.819 52.037 -0.087 0.000 0.644 1234 A CB -0.027 18.921 19.000 -0.087 0.000 0.805 1234 A HN 0.322 nan 8.150 nan 0.000 0.449 1235 S N -0.742 114.938 115.700 -0.033 0.000 2.414 1235 S HA -0.069 4.401 4.470 0.000 0.000 0.227 1235 S C 1.841 176.430 174.600 -0.019 0.000 1.022 1235 S CA 1.618 59.806 58.200 -0.019 0.000 0.958 1235 S CB -0.181 63.021 63.200 0.003 0.000 0.797 1235 S HN 0.885 nan 8.310 nan 0.000 0.493 1236 T N -0.826 113.712 114.554 -0.028 0.000 3.044 1236 T HA 0.261 4.612 4.350 0.000 0.000 0.260 1236 T C 0.299 174.968 174.700 -0.052 0.000 1.019 1236 T CA -0.323 61.758 62.100 -0.033 0.000 0.921 1236 T CB 0.051 68.892 68.868 -0.045 0.000 1.053 1236 T HN 0.147 nan 8.240 nan 0.000 0.533 1237 Q N 1.250 121.016 119.800 -0.055 0.000 2.314 1237 Q HA 0.414 4.754 4.340 0.000 0.000 0.258 1237 Q C -0.793 175.187 176.000 -0.033 0.000 0.954 1237 Q CA -0.547 55.227 55.803 -0.048 0.000 0.890 1237 Q CB 1.542 30.259 28.738 -0.034 0.000 1.210 1237 Q HN 0.325 nan 8.270 nan 0.000 0.410 1238 L N 5.138 126.342 121.223 -0.031 0.000 2.331 1238 L HA 0.270 4.610 4.340 0.000 0.000 0.278 1238 L C -2.359 174.504 176.870 -0.012 0.000 1.106 1238 L CA -1.478 53.345 54.840 -0.028 0.000 0.824 1238 L CB 0.696 42.730 42.059 -0.042 0.000 1.142 1238 L HN 0.376 nan 8.230 nan 0.000 0.443 1239 P HA -0.050 nan 4.420 nan 0.000 0.265 1239 P C 0.382 177.680 177.300 -0.003 0.000 1.193 1239 P CA -0.126 62.977 63.100 0.004 0.000 0.765 1239 P CB 0.617 32.313 31.700 -0.007 0.000 0.823 1240 L N 4.515 125.745 121.223 0.011 0.000 2.081 1240 L HA -0.224 4.116 4.340 0.000 0.000 0.212 1240 L C 1.930 178.792 176.870 -0.013 0.000 1.080 1240 L CA 2.350 57.186 54.840 -0.007 0.000 0.754 1240 L CB -1.365 40.687 42.059 -0.011 0.000 0.893 1240 L HN 0.371 nan 8.230 nan 0.000 0.433 1241 S N -2.023 113.671 115.700 -0.010 0.000 2.507 1241 S HA -0.177 4.293 4.470 0.000 0.000 0.235 1241 S C 1.708 176.296 174.600 -0.019 0.000 0.988 1241 S CA 0.938 59.131 58.200 -0.012 0.000 0.944 1241 S CB -0.447 62.747 63.200 -0.009 0.000 0.762 1241 S HN 0.690 nan 8.310 nan 0.000 0.526 1242 Q N -0.287 119.493 119.800 -0.033 0.000 2.384 1242 Q HA 0.289 4.629 4.340 0.000 0.000 0.207 1242 Q C 1.727 177.683 176.000 -0.072 0.000 0.904 1242 Q CA -0.061 55.705 55.803 -0.062 0.000 0.933 1242 Q CB -0.160 28.527 28.738 -0.085 0.000 1.077 1242 Q HN 0.396 nan 8.270 nan 0.000 0.522 1243 L N 1.847 123.047 121.223 -0.038 0.000 1.997 1243 L HA -0.289 4.051 4.340 0.000 0.000 0.216 1243 L C 2.270 179.152 176.870 0.019 0.000 1.074 1243 L CA 2.217 57.047 54.840 -0.016 0.000 0.763 1243 L CB -0.504 41.562 42.059 0.011 0.000 0.890 1243 L HN 0.260 nan 8.230 nan 0.000 0.434 1244 E N -1.271 118.974 120.200 0.076 0.000 2.070 1244 E HA -0.225 4.125 4.350 0.000 0.000 0.197 1244 E C 2.090 178.763 176.600 0.122 0.000 1.004 1244 E CA 1.400 57.914 56.400 0.190 0.000 0.805 1244 E CB -0.599 29.206 29.700 0.176 0.000 0.744 1244 E HN 0.590 nan 8.360 nan 0.000 0.451 1245 G N 1.349 110.162 108.800 0.023 0.000 2.418 1245 G HA2 -0.222 3.739 3.960 0.000 0.000 0.217 1245 G HA3 -0.222 3.739 3.960 0.000 0.000 0.217 1245 G C 1.554 176.376 174.900 -0.129 0.000 1.158 1245 G CA 0.953 46.034 45.100 -0.031 0.000 0.771 1245 G HN 0.241 nan 8.290 nan 0.000 0.545 1246 I N 1.081 121.512 120.570 -0.232 0.000 2.179 1246 I HA -0.098 4.072 4.170 0.000 0.000 0.242 1246 I C 2.838 178.869 176.117 -0.144 0.000 1.088 1246 I CA 0.908 62.011 61.300 -0.330 0.000 1.357 1246 I CB -1.033 36.787 38.000 -0.300 0.000 1.051 1246 I HN 0.192 nan 8.210 nan 0.000 0.409 1247 I N 0.734 121.214 120.570 -0.150 0.000 2.179 1247 I HA -0.302 3.869 4.170 0.000 0.000 0.242 1247 I C 2.618 178.505 176.117 -0.383 0.000 1.088 1247 I CA 1.500 62.629 61.300 -0.286 0.000 1.357 1247 I CB -0.403 37.334 38.000 -0.437 0.000 1.051 1247 I HN 0.200 nan 8.210 nan 0.000 0.409 1248 E N 1.610 121.650 120.200 -0.267 0.000 2.085 1248 E HA -0.222 4.128 4.350 0.000 0.000 0.194 1248 E C 2.087 178.671 176.600 -0.026 0.000 0.994 1248 E CA 1.823 58.178 56.400 -0.075 0.000 0.801 1248 E CB -0.203 29.597 29.700 0.167 0.000 0.743 1248 E HN 0.417 nan 8.360 nan 0.000 0.453 1249 A N 1.268 124.102 122.820 0.023 0.000 1.902 1249 A HA -0.136 4.184 4.320 0.000 0.000 0.217 1249 A C 2.390 180.013 177.584 0.066 0.000 1.181 1249 A CA 1.803 53.909 52.037 0.115 0.000 0.623 1249 A CB -1.028 18.176 19.000 0.340 0.000 0.818 1249 A HN 0.551 nan 8.150 nan 0.000 0.443 1250 I N -2.805 117.781 120.570 0.027 0.000 2.439 1250 I HA -0.106 4.064 4.170 0.000 0.000 0.251 1250 I C 2.052 178.058 176.117 -0.185 0.000 1.139 1250 I CA 1.116 62.395 61.300 -0.036 0.000 1.438 1250 I CB -0.505 37.502 38.000 0.012 0.000 1.085 1250 I HN 0.195 nan 8.210 nan 0.000 0.427 1251 L N 1.176 122.265 121.223 -0.222 0.000 2.093 1251 L HA -0.132 4.208 4.340 0.000 0.000 0.208 1251 L C 2.666 179.451 176.870 -0.141 0.000 1.085 1251 L CA 1.505 56.194 54.840 -0.251 0.000 0.755 1251 L CB -0.547 41.389 42.059 -0.206 0.000 0.904 1251 L HN 0.281 nan 8.230 nan 0.000 0.435 1252 E N 0.326 120.481 120.200 -0.074 0.000 2.047 1252 E HA -0.189 4.161 4.350 0.000 0.000 0.191 1252 E C 2.286 178.854 176.600 -0.053 0.000 0.987 1252 E CA 1.140 57.515 56.400 -0.041 0.000 0.799 1252 E CB -0.048 29.650 29.700 -0.003 0.000 0.752 1252 E HN 0.451 nan 8.360 nan 0.000 0.449 1253 I N 0.840 121.380 120.570 -0.049 0.000 2.286 1253 I HA -0.262 3.908 4.170 0.000 0.000 0.248 1253 I C 2.717 178.800 176.117 -0.057 0.000 1.115 1253 I CA 0.945 62.217 61.300 -0.046 0.000 1.392 1253 I CB -0.255 37.723 38.000 -0.037 0.000 1.065 1253 I HN 0.054 nan 8.210 nan 0.000 0.418 1254 R N 1.225 121.671 120.500 -0.089 0.000 2.073 1254 R HA -0.259 4.081 4.340 0.000 0.000 0.234 1254 R C 2.243 178.464 176.300 -0.132 0.000 1.134 1254 R CA 2.062 58.115 56.100 -0.079 0.000 0.952 1254 R CB -0.159 30.008 30.300 -0.222 0.000 0.850 1254 R HN 0.218 nan 8.270 nan 0.000 0.433 1255 E N 0.128 120.251 120.200 -0.129 0.000 2.058 1255 E HA -0.169 4.181 4.350 0.000 0.000 0.194 1255 E C 1.824 178.335 176.600 -0.149 0.000 0.997 1255 E CA 1.615 57.938 56.400 -0.130 0.000 0.801 1255 E CB -0.425 29.223 29.700 -0.087 0.000 0.746 1255 E HN 0.210 nan 8.360 nan 0.000 0.450 1256 V N -0.083 119.768 119.914 -0.105 0.000 2.515 1256 V HA -0.092 4.028 4.120 0.000 0.000 0.250 1256 V C 1.978 178.024 176.094 -0.080 0.000 1.058 1256 V CA 1.989 64.242 62.300 -0.078 0.000 1.064 1256 V CB -0.356 31.448 31.823 -0.031 0.000 0.675 1256 V HN 0.448 nan 8.190 nan 0.000 0.461 1257 A N -0.116 122.631 122.820 -0.122 0.000 2.021 1257 A HA -0.047 4.273 4.320 0.000 0.000 0.216 1257 A C 2.468 179.729 177.584 -0.538 0.000 1.163 1257 A CA 1.441 53.407 52.037 -0.119 0.000 0.676 1257 A CB -0.653 18.340 19.000 -0.013 0.000 0.818 1257 A HN 0.806 nan 8.150 nan 0.000 0.453 1258 S N 1.878 117.085 115.700 -0.822 0.000 2.392 1258 S HA -0.330 4.140 4.470 0.000 0.000 0.232 1258 S C 1.875 176.039 174.600 -0.726 0.000 1.041 1258 S CA 1.819 59.312 58.200 -1.178 0.000 1.026 1258 S CB -0.694 62.167 63.200 -0.566 0.000 0.845 1258 S HN 0.786 nan 8.310 nan 0.000 0.465 1259 K N 0.296 120.343 120.400 -0.588 0.000 2.360 1259 K HA -0.091 4.229 4.320 0.000 0.000 0.201 1259 K C 1.139 177.396 176.600 -0.572 0.000 1.046 1259 K CA 1.325 57.270 56.287 -0.569 0.000 0.945 1259 K CB -0.542 31.550 32.500 -0.681 0.000 0.750 1259 K HN 0.616 nan 8.250 nan 0.000 0.464 1260 Y N 0.138 120.329 120.300 -0.182 0.000 2.457 1260 Y HA 0.181 4.731 4.550 0.000 0.000 0.263 1260 Y C 0.062 176.004 175.900 0.070 0.000 1.164 1260 Y CA -0.997 57.068 58.100 -0.058 0.000 1.274 1260 Y CB 0.093 38.523 38.460 -0.051 0.000 1.097 1260 Y HN -0.080 nan 8.280 nan 0.000 0.523 1261 Y N 2.338 122.679 120.300 0.067 0.000 2.632 1261 Y HA 0.001 4.551 4.550 0.000 0.000 0.329 1261 Y C 0.488 176.406 175.900 0.031 0.000 1.174 1261 Y CA -0.782 57.344 58.100 0.043 0.000 1.469 1261 Y CB 0.379 38.851 38.460 0.020 0.000 1.242 1261 Y HN 0.102 nan 8.280 nan 0.000 0.540 1262 E N 1.603 121.911 120.200 0.181 0.000 2.390 1262 E HA 0.113 4.464 4.350 0.000 0.000 0.261 1262 E C -0.424 176.213 176.600 0.061 0.000 1.076 1262 E CA -0.098 56.359 56.400 0.095 0.000 0.905 1262 E CB 0.599 30.334 29.700 0.059 0.000 0.984 1262 E HN 0.389 nan 8.360 nan 0.000 0.427 1263 T N 2.957 117.535 114.554 0.041 0.000 2.771 1263 T HA 0.354 4.704 4.350 0.000 0.000 0.291 1263 T C 0.666 175.366 174.700 -0.001 0.000 0.954 1263 T CA -0.568 61.545 62.100 0.022 0.000 1.045 1263 T CB -0.076 68.805 68.868 0.022 0.000 0.917 1263 T HN 0.356 nan 8.240 nan 0.000 0.484 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 61.275 61.300 -0.042 0.000 1.566 1264 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494