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 1t8x_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 XXXXXXGGMR 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 0.000 176.674 176.600 0.123 0.000 1.382 1002 E CA 0.000 56.457 56.400 0.095 0.000 0.976 1002 E CB 0.000 29.756 29.700 0.094 0.000 0.812 1003 K N 2.658 123.123 120.400 0.109 0.000 2.419 1003 K HA 0.126 4.446 4.320 0.000 0.000 0.282 1003 K C -0.396 176.293 176.600 0.149 0.000 1.056 1003 K CA 0.039 56.399 56.287 0.121 0.000 1.035 1003 K CB 0.114 32.668 32.500 0.090 0.000 0.921 1003 K HN 0.408 nan 8.250 nan 0.000 0.472 1004 F N 4.206 124.152 119.950 -0.006 0.000 2.484 1004 F HA 0.112 4.640 4.527 0.000 0.000 0.360 1004 F C -0.098 175.649 175.800 -0.088 0.000 1.101 1004 F CA -0.624 57.358 58.000 -0.029 0.000 1.251 1004 F CB 0.489 39.462 39.000 -0.046 0.000 1.132 1004 F HN 0.336 nan 8.300 nan 0.000 0.570 1005 L N 6.073 126.965 121.223 -0.551 0.000 2.289 1005 L HA 0.514 4.854 4.340 0.000 0.000 0.285 1005 L C -1.094 175.461 176.870 -0.526 0.000 1.049 1005 L CA -0.352 54.226 54.840 -0.437 0.000 0.804 1005 L CB 1.528 43.369 42.059 -0.362 0.000 1.195 1005 L HN 0.392 nan 8.230 nan 0.000 0.428 1006 V N 6.386 126.055 119.914 -0.408 0.000 2.376 1006 V HA 0.423 4.544 4.120 0.000 0.000 0.287 1006 V C -0.118 175.845 176.094 -0.217 0.000 1.015 1006 V CA -0.462 61.640 62.300 -0.329 0.000 0.834 1006 V CB 1.538 33.086 31.823 -0.459 0.000 1.001 1006 V HN 0.512 nan 8.190 nan 0.000 0.428 1007 I N 4.706 125.157 120.570 -0.200 0.000 2.321 1007 I HA 0.795 4.966 4.170 0.000 0.000 0.291 1007 I C 0.329 176.222 176.117 -0.373 0.000 0.998 1007 I CA -0.097 61.065 61.300 -0.231 0.000 1.227 1007 I CB 1.471 39.353 38.000 -0.196 0.000 1.368 1007 I HN 0.698 nan 8.210 nan 0.000 0.466 1008 A N 4.604 127.232 122.820 -0.321 0.000 2.587 1008 A HA 1.009 5.329 4.320 0.000 0.000 0.293 1008 A C -0.425 176.851 177.584 -0.514 0.000 1.087 1008 A CA -0.284 51.521 52.037 -0.386 0.000 0.692 1008 A CB 2.037 20.942 19.000 -0.159 0.000 1.291 1008 A HN 0.917 nan 8.150 nan 0.000 0.407 1009 G N -0.216 108.272 108.800 -0.520 0.000 2.337 1009 G HA2 0.505 4.465 3.960 0.000 0.000 0.298 1009 G HA3 0.505 4.465 3.960 0.000 0.000 0.298 1009 G C -3.569 171.099 174.900 -0.387 0.000 1.335 1009 G CA -0.230 44.462 45.100 -0.681 0.000 0.875 1009 G HN 0.727 nan 8.290 nan 0.000 0.579 1010 P HA 0.223 nan 4.420 nan 0.000 0.275 1010 P C 1.334 178.620 177.300 -0.024 0.000 1.227 1010 P CA 0.019 63.082 63.100 -0.062 0.000 0.781 1010 P CB 1.659 33.359 31.700 -0.000 0.000 0.906 1011 C N 3.263 122.594 119.300 0.051 0.000 2.393 1011 C HA -0.022 4.438 4.460 0.000 0.000 0.276 1011 C C 1.274 176.341 174.990 0.129 0.000 1.215 1011 C CA 1.720 60.795 59.018 0.096 0.000 1.743 1011 C CB -1.387 26.428 27.740 0.125 0.000 2.044 1011 C HN 0.701 nan 8.230 nan 0.000 0.464 1012 A N -0.550 122.378 122.820 0.180 0.000 2.355 1012 A HA 0.703 5.023 4.320 0.000 0.000 0.324 1012 A C -0.353 177.405 177.584 0.290 0.000 1.117 1012 A CA -0.590 51.597 52.037 0.249 0.000 0.785 1012 A CB 0.486 19.718 19.000 0.387 0.000 1.254 1012 A HN 0.439 nan 8.150 nan 0.000 0.453 1013 I N 2.460 123.233 120.570 0.339 0.000 2.352 1013 I HA 0.017 4.187 4.170 0.000 0.000 0.303 1013 I C 0.913 177.331 176.117 0.502 0.000 1.194 1013 I CA 0.290 61.829 61.300 0.398 0.000 1.518 1013 I CB -0.222 38.045 38.000 0.445 0.000 1.489 1013 I HN 0.874 nan 8.210 nan 0.000 0.702 1014 E N 2.708 123.130 120.200 0.371 0.000 2.150 1014 E HA -0.106 4.244 4.350 0.000 0.000 0.193 1014 E C 0.498 177.341 176.600 0.406 0.000 0.985 1014 E CA 0.841 57.414 56.400 0.288 0.000 0.814 1014 E CB 0.189 29.928 29.700 0.065 0.000 0.752 1014 E HN 0.730 nan 8.360 nan 0.000 0.466 1015 S N -1.668 114.244 115.700 0.354 0.000 2.597 1015 S HA 0.129 4.599 4.470 0.000 0.000 0.274 1015 S C 0.143 174.922 174.600 0.298 0.000 1.132 1015 S CA -0.879 57.516 58.200 0.325 0.000 0.835 1015 S CB 1.453 64.756 63.200 0.172 0.000 1.092 1015 S HN 0.054 nan 8.310 nan 0.000 0.457 1016 E N 0.416 120.778 120.200 0.271 0.000 2.204 1016 E HA -0.161 4.189 4.350 0.000 0.000 0.195 1016 E C 1.637 178.291 176.600 0.090 0.000 0.990 1016 E CA 1.295 57.761 56.400 0.110 0.000 0.821 1016 E CB -0.011 29.682 29.700 -0.011 0.000 0.750 1016 E HN 0.622 nan 8.360 nan 0.000 0.477 1017 E N 0.524 120.781 120.200 0.095 0.000 2.047 1017 E HA -0.197 4.153 4.350 0.000 0.000 0.191 1017 E C 2.194 178.831 176.600 0.062 0.000 0.987 1017 E CA 0.920 57.359 56.400 0.066 0.000 0.799 1017 E CB -0.177 29.556 29.700 0.056 0.000 0.752 1017 E HN 0.313 nan 8.360 nan 0.000 0.449 1018 L N 0.938 122.202 121.223 0.068 0.000 2.042 1018 L HA -0.199 4.141 4.340 0.000 0.000 0.210 1018 L C 2.363 179.275 176.870 0.071 0.000 1.076 1018 L CA 1.420 56.274 54.840 0.023 0.000 0.749 1018 L CB -0.769 41.295 42.059 0.009 0.000 0.893 1018 L HN 0.124 nan 8.230 nan 0.000 0.432 1019 L N -0.712 120.597 121.223 0.144 0.000 2.012 1019 L HA -0.216 4.125 4.340 0.000 0.000 0.210 1019 L C 2.462 179.386 176.870 0.090 0.000 1.073 1019 L CA 1.853 56.823 54.840 0.217 0.000 0.748 1019 L CB -0.868 41.302 42.059 0.184 0.000 0.891 1019 L HN 0.284 nan 8.230 nan 0.000 0.431 1020 L N -1.162 120.109 121.223 0.079 0.000 2.141 1020 L HA -0.223 4.117 4.340 0.000 0.000 0.209 1020 L C 2.551 179.477 176.870 0.093 0.000 1.094 1020 L CA 1.060 55.996 54.840 0.161 0.000 0.763 1020 L CB -0.521 41.628 42.059 0.150 0.000 0.908 1020 L HN 0.288 nan 8.230 nan 0.000 0.437 1021 K N 0.243 120.669 120.400 0.043 0.000 2.001 1021 K HA -0.140 4.180 4.320 0.000 0.000 0.208 1021 K C 2.012 178.581 176.600 -0.052 0.000 1.048 1021 K CA 1.393 57.677 56.287 -0.006 0.000 0.932 1021 K CB 0.054 32.545 32.500 -0.014 0.000 0.715 1021 K HN 0.063 nan 8.250 nan 0.000 0.437 1022 V N 0.582 120.499 119.914 0.004 0.000 2.427 1022 V HA -0.143 3.977 4.120 0.000 0.000 0.248 1022 V C 2.378 178.486 176.094 0.023 0.000 1.051 1022 V CA 2.010 64.334 62.300 0.039 0.000 1.048 1022 V CB -0.859 31.042 31.823 0.130 0.000 0.666 1022 V HN 0.587 nan 8.190 nan 0.000 0.456 1023 G N -0.351 108.428 108.800 -0.035 0.000 2.440 1023 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 1023 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 1023 G C 1.529 175.785 174.900 -1.074 0.000 1.154 1023 G CA 1.065 45.879 45.100 -0.477 0.000 0.767 1023 G HN 0.591 nan 8.290 nan 0.000 0.552 1024 E N 0.104 119.684 120.200 -1.033 0.000 2.077 1024 E HA -0.175 4.175 4.350 0.000 0.000 0.193 1024 E C 2.294 178.612 176.600 -0.469 0.000 0.989 1024 E CA 1.344 57.203 56.400 -0.901 0.000 0.800 1024 E CB -0.119 29.394 29.700 -0.312 0.000 0.746 1024 E HN 0.398 nan 8.360 nan 0.000 0.452 1025 E N 0.779 120.797 120.200 -0.303 0.000 2.106 1025 E HA -0.129 4.221 4.350 0.000 0.000 0.192 1025 E C 1.885 178.340 176.600 -0.241 0.000 0.984 1025 E CA 1.145 57.423 56.400 -0.203 0.000 0.806 1025 E CB -0.228 29.399 29.700 -0.123 0.000 0.750 1025 E HN 0.423 nan 8.360 nan 0.000 0.458 1026 I N 0.169 120.582 120.570 -0.262 0.000 2.315 1026 I HA -0.207 3.963 4.170 0.000 0.000 0.248 1026 I C 2.229 178.082 176.117 -0.440 0.000 1.117 1026 I CA 0.991 62.102 61.300 -0.316 0.000 1.404 1026 I CB -0.236 37.704 38.000 -0.099 0.000 1.071 1026 I HN 0.067 nan 8.210 nan 0.000 0.419 1027 K N 1.643 121.807 120.400 -0.392 0.000 2.032 1027 K HA -0.215 4.105 4.320 0.000 0.000 0.209 1027 K C 2.203 178.656 176.600 -0.245 0.000 1.048 1027 K CA 1.622 57.738 56.287 -0.286 0.000 0.927 1027 K CB -0.364 31.968 32.500 -0.279 0.000 0.712 1027 K HN 0.085 nan 8.250 nan 0.000 0.441 1028 R N 0.096 120.450 120.500 -0.243 0.000 2.091 1028 R HA -0.076 4.264 4.340 0.000 0.000 0.238 1028 R C 2.197 178.365 176.300 -0.221 0.000 1.136 1028 R CA 1.706 57.695 56.100 -0.185 0.000 0.959 1028 R CB -0.312 29.895 30.300 -0.154 0.000 0.856 1028 R HN 0.265 nan 8.270 nan 0.000 0.437 1029 L N 0.653 121.699 121.223 -0.294 0.000 2.156 1029 L HA -0.101 4.239 4.340 0.000 0.000 0.208 1029 L C 2.582 179.277 176.870 -0.292 0.000 1.095 1029 L CA 1.295 55.980 54.840 -0.258 0.000 0.770 1029 L CB -0.422 41.548 42.059 -0.148 0.000 0.914 1029 L HN 0.348 nan 8.230 nan 0.000 0.439 1030 S N -0.926 114.438 115.700 -0.559 0.000 2.423 1030 S HA -0.131 4.339 4.470 0.000 0.000 0.231 1030 S C 1.731 176.350 174.600 0.032 0.000 1.014 1030 S CA 0.721 58.806 58.200 -0.191 0.000 0.965 1030 S CB -0.162 62.946 63.200 -0.154 0.000 0.785 1030 S HN 0.375 nan 8.310 nan 0.000 0.495 1031 E N 1.515 121.673 120.200 -0.070 0.000 2.158 1031 E HA 0.040 4.390 4.350 0.000 0.000 0.191 1031 E C 1.920 178.478 176.600 -0.070 0.000 0.982 1031 E CA 0.753 57.127 56.400 -0.043 0.000 0.823 1031 E CB -0.182 29.481 29.700 -0.062 0.000 0.766 1031 E HN 0.742 nan 8.360 nan 0.000 0.468 1032 K N -0.052 120.245 120.400 -0.172 0.000 2.044 1032 K HA 0.015 4.336 4.320 0.000 0.000 0.204 1032 K C 0.336 176.772 176.600 -0.273 0.000 1.045 1032 K CA 0.395 56.488 56.287 -0.323 0.000 0.951 1032 K CB 0.055 32.177 32.500 -0.630 0.000 0.738 1032 K HN -0.062 nan 8.250 nan 0.000 0.443 1033 F N 2.482 122.526 119.950 0.157 0.000 2.541 1033 F HA 0.221 4.748 4.527 0.000 0.000 0.351 1033 F C 0.857 176.792 175.800 0.226 0.000 1.209 1033 F CA -0.468 57.658 58.000 0.210 0.000 1.277 1033 F CB 0.692 39.883 39.000 0.318 0.000 1.632 1033 F HN -0.054 nan 8.300 nan 0.000 0.619 1034 K N 0.929 121.480 120.400 0.251 0.000 2.362 1034 K HA -0.138 4.182 4.320 0.000 0.000 0.200 1034 K C 1.799 178.508 176.600 0.182 0.000 1.046 1034 K CA 0.898 57.301 56.287 0.193 0.000 0.952 1034 K CB 0.030 32.598 32.500 0.114 0.000 0.753 1034 K HN 0.529 nan 8.250 nan 0.000 0.466 1035 E N 0.818 121.132 120.200 0.190 0.000 2.502 1035 E HA -0.012 4.338 4.350 0.000 0.000 0.194 1035 E C 0.012 176.693 176.600 0.135 0.000 1.062 1035 E CA 0.235 56.720 56.400 0.141 0.000 0.867 1035 E CB 0.181 29.951 29.700 0.116 0.000 0.888 1035 E HN -0.088 nan 8.360 nan 0.000 0.510 1036 V N 1.464 121.469 119.914 0.151 0.000 2.581 1036 V HA 0.222 4.342 4.120 0.000 0.000 0.303 1036 V C -0.246 175.843 176.094 -0.009 0.000 1.041 1036 V CA -0.874 61.432 62.300 0.010 0.000 0.907 1036 V CB 1.858 33.546 31.823 -0.225 0.000 0.994 1036 V HN 0.166 nan 8.190 nan 0.000 0.442 1037 E N 3.400 123.549 120.200 -0.085 0.000 2.081 1037 E HA 0.394 4.745 4.350 0.000 0.000 0.276 1037 E C -1.464 175.069 176.600 -0.112 0.000 0.950 1037 E CA -0.458 55.938 56.400 -0.007 0.000 0.776 1037 E CB 0.643 30.350 29.700 0.011 0.000 1.094 1037 E HN 0.496 nan 8.360 nan 0.000 0.402 1038 F N 2.973 122.957 119.950 0.058 0.000 2.384 1038 F HA 0.311 4.838 4.527 0.001 0.000 0.338 1038 F C 0.025 175.844 175.800 0.031 0.000 1.103 1038 F CA -0.498 57.526 58.000 0.039 0.000 1.157 1038 F CB 1.453 40.492 39.000 0.066 0.000 1.167 1038 F HN 0.143 nan 8.300 nan 0.000 0.529 1039 V N 4.336 124.351 119.914 0.168 0.000 2.525 1039 V HA 0.216 4.336 4.120 0.000 0.000 0.299 1039 V C -0.766 175.397 176.094 0.115 0.000 1.034 1039 V CA -1.035 61.334 62.300 0.114 0.000 0.863 1039 V CB 1.567 33.391 31.823 0.002 0.000 0.999 1039 V HN 0.542 nan 8.190 nan 0.000 0.423 1040 F N 5.701 125.671 119.950 0.033 0.000 2.467 1040 F HA 0.514 5.041 4.527 0.000 0.000 0.362 1040 F C 0.313 176.109 175.800 -0.007 0.000 1.090 1040 F CA 0.309 58.314 58.000 0.008 0.000 1.202 1040 F CB 0.497 39.513 39.000 0.028 0.000 1.113 1040 F HN 0.392 nan 8.300 nan 0.000 0.541 1041 K N 4.694 124.770 120.400 -0.540 0.000 2.316 1041 K HA 0.589 4.909 4.320 0.000 0.000 0.251 1041 K C -1.667 174.722 176.600 -0.352 0.000 0.934 1041 K CA -0.460 55.641 56.287 -0.310 0.000 0.802 1041 K CB 1.846 34.157 32.500 -0.315 0.000 1.171 1041 K HN 0.667 nan 8.250 nan 0.000 0.426 1042 S N 1.351 117.024 115.700 -0.043 0.000 2.560 1042 S HA 0.283 4.753 4.470 0.000 0.000 0.283 1042 S C -1.679 172.998 174.600 0.129 0.000 1.141 1042 S CA -0.528 57.700 58.200 0.047 0.000 0.902 1042 S CB 0.979 64.268 63.200 0.149 0.000 1.104 1042 S HN 0.511 nan 8.310 nan 0.000 0.454 1043 S N 3.680 119.439 115.700 0.097 0.000 2.489 1043 S HA 0.315 4.785 4.470 0.000 0.000 0.277 1043 S C 0.932 175.573 174.600 0.067 0.000 1.230 1043 S CA -0.541 57.667 58.200 0.014 0.000 1.053 1043 S CB 0.111 63.291 63.200 -0.034 0.000 0.955 1043 S HN 0.686 nan 8.310 nan 0.000 0.488 1044 F N 0.629 120.674 119.950 0.160 0.000 2.661 1044 F HA 0.391 4.918 4.527 0.000 0.000 0.298 1044 F C 0.430 176.276 175.800 0.076 0.000 1.137 1044 F CA -0.299 57.795 58.000 0.156 0.000 1.454 1044 F CB -0.082 39.011 39.000 0.156 0.000 1.103 1044 F HN 0.446 nan 8.300 nan 0.000 0.577 1045 D N 0.162 120.345 120.400 -0.362 0.000 2.937 1045 D HA 0.222 4.862 4.640 0.000 0.000 0.215 1045 D C -1.561 174.501 176.300 -0.396 0.000 1.274 1045 D CA -0.648 53.155 54.000 -0.328 0.000 0.869 1045 D CB 1.257 41.895 40.800 -0.271 0.000 1.675 1045 D HN -0.175 nan 8.370 nan 0.000 0.538 1046 K N 2.944 123.161 120.400 -0.305 0.000 2.244 1046 K HA 0.539 4.859 4.320 0.000 0.000 0.263 1046 K C 0.416 176.847 176.600 -0.282 0.000 1.103 1046 K CA -0.392 55.759 56.287 -0.226 0.000 0.966 1046 K CB 0.999 33.434 32.500 -0.108 0.000 1.429 1046 K HN 0.464 nan 8.250 nan 0.000 0.434 1047 A N 2.938 125.496 122.820 -0.438 0.000 2.235 1047 A HA -0.103 4.218 4.320 0.000 0.000 0.208 1047 A C 0.498 177.999 177.584 -0.138 0.000 1.172 1047 A CA 0.663 52.481 52.037 -0.364 0.000 0.786 1047 A CB -0.585 18.050 19.000 -0.608 0.000 0.804 1047 A HN 0.745 nan 8.150 nan 0.000 0.479 1048 N N -1.143 117.519 118.700 -0.063 0.000 2.646 1048 N HA 0.172 4.912 4.740 0.000 0.000 0.296 1048 N C -0.530 175.005 175.510 0.042 0.000 1.886 1048 N CA -0.630 52.434 53.050 0.023 0.000 0.855 1048 N CB 0.434 39.009 38.487 0.148 0.000 1.336 1048 N HN -0.068 nan 8.380 nan 0.000 0.496 1049 R N 0.016 120.516 120.500 -0.000 0.000 2.738 1049 R HA 0.200 4.540 4.340 0.000 0.000 0.268 1049 R C 0.842 177.155 176.300 0.022 0.000 1.062 1049 R CA -0.056 56.056 56.100 0.020 0.000 1.158 1049 R CB 0.303 30.607 30.300 0.006 0.000 1.046 1049 R HN 0.322 nan 8.270 nan 0.000 0.493 1050 S N 0.309 116.031 115.700 0.037 0.000 2.355 1050 S HA -0.100 4.370 4.470 0.000 0.000 0.222 1050 S C 1.067 175.669 174.600 0.003 0.000 1.031 1050 S CA 1.086 59.300 58.200 0.025 0.000 0.993 1050 S CB 0.003 63.225 63.200 0.037 0.000 0.859 1050 S HN 0.647 nan 8.310 nan 0.000 0.453 1051 S N 0.071 115.778 115.700 0.011 0.000 2.525 1051 S HA 0.382 4.852 4.470 0.000 0.000 0.290 1051 S C 0.678 175.247 174.600 -0.052 0.000 1.152 1051 S CA -0.720 57.477 58.200 -0.004 0.000 1.072 1051 S CB 0.978 64.211 63.200 0.055 0.000 1.027 1051 S HN 0.169 nan 8.310 nan 0.000 0.500 1052 I N 3.863 124.342 120.570 -0.153 0.000 2.756 1052 I HA 0.005 4.175 4.170 0.000 0.000 0.262 1052 I C 1.207 177.176 176.117 -0.248 0.000 1.225 1052 I CA 1.699 62.862 61.300 -0.229 0.000 1.472 1052 I CB -0.378 37.423 38.000 -0.333 0.000 1.094 1052 I HN 0.835 nan 8.210 nan 0.000 0.454 1053 H N -1.267 117.808 119.070 0.009 0.000 2.539 1053 H HA 0.317 4.873 4.556 0.000 0.000 0.269 1053 H C 0.950 176.299 175.328 0.035 0.000 0.980 1053 H CA -0.122 55.938 56.048 0.019 0.000 1.152 1053 H CB 0.158 29.932 29.762 0.019 0.000 1.407 1053 H HN 0.174 nan 8.280 nan 0.000 0.564 1054 S N 0.385 116.153 115.700 0.113 0.000 2.652 1054 S HA 0.105 4.575 4.470 0.000 0.000 0.270 1054 S C -0.308 174.365 174.600 0.122 0.000 1.243 1054 S CA -0.801 57.470 58.200 0.119 0.000 0.999 1054 S CB 0.766 64.021 63.200 0.091 0.000 0.973 1054 S HN 0.237 nan 8.310 nan 0.000 0.544 1055 F N 2.018 121.969 119.950 0.001 0.000 2.578 1055 F HA 0.153 4.680 4.527 0.000 0.000 0.381 1055 F C 1.310 177.082 175.800 -0.047 0.000 1.069 1055 F CA 0.332 58.315 58.000 -0.028 0.000 1.231 1055 F CB 0.371 39.354 39.000 -0.028 0.000 1.086 1055 F HN 0.559 nan 8.300 nan 0.000 0.564 1056 R N 3.135 123.180 120.500 -0.758 0.000 2.140 1056 R HA 0.461 4.801 4.340 0.000 0.000 0.200 1056 R C 0.566 176.314 176.300 -0.921 0.000 1.069 1056 R CA 0.247 55.973 56.100 -0.623 0.000 1.088 1056 R CB 0.185 30.269 30.300 -0.360 0.000 1.012 1056 R HN 0.880 nan 8.270 nan 0.000 0.500 1057 G N -0.949 107.061 108.800 -1.316 0.000 2.343 1057 G HA2 -0.002 3.959 3.960 0.000 0.000 0.289 1057 G HA3 -0.002 3.959 3.960 0.000 0.000 0.289 1057 G C -1.029 173.473 174.900 -0.663 0.000 1.295 1057 G CA -0.829 43.699 45.100 -0.954 0.000 0.869 1057 G HN 0.211 nan 8.290 nan 0.000 0.522 1058 H N 0.336 119.376 119.070 -0.050 0.000 2.542 1058 H HA 0.454 5.010 4.556 0.000 0.000 0.283 1058 H C 1.299 176.649 175.328 0.037 0.000 1.059 1058 H CA 0.797 56.787 56.048 -0.097 0.000 1.162 1058 H CB 0.520 30.010 29.762 -0.453 0.000 1.539 1058 H HN 1.830 nan 8.280 nan 0.000 0.543 1059 G N 0.801 109.716 108.800 0.192 0.000 2.663 1059 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 1059 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 1059 G C 0.454 175.512 174.900 0.264 0.000 1.246 1059 G CA -0.199 45.039 45.100 0.230 0.000 0.795 1059 G HN 0.211 nan 8.290 nan 0.000 0.627 1060 L N 1.006 122.303 121.223 0.124 0.000 1.989 1060 L HA -0.037 4.304 4.340 0.000 0.000 0.211 1060 L C 2.563 179.357 176.870 -0.126 0.000 1.071 1060 L CA 3.368 58.031 54.840 -0.295 0.000 0.749 1060 L CB -1.034 40.828 42.059 -0.328 0.000 0.890 1060 L HN 1.057 nan 8.230 nan 0.000 0.431 1061 E N -1.113 119.100 120.200 0.022 0.000 2.049 1061 E HA -0.353 3.998 4.350 0.000 0.000 0.198 1061 E C 2.285 178.938 176.600 0.088 0.000 1.007 1061 E CA 2.119 58.548 56.400 0.048 0.000 0.809 1061 E CB -0.614 29.135 29.700 0.082 0.000 0.749 1061 E HN 0.567 nan 8.360 nan 0.000 0.450 1062 Y N 0.551 120.886 120.300 0.059 0.000 2.145 1062 Y HA -0.111 4.439 4.550 0.000 0.000 0.286 1062 Y C 2.190 178.156 175.900 0.111 0.000 1.145 1062 Y CA 2.152 60.306 58.100 0.090 0.000 1.148 1062 Y CB -0.719 37.826 38.460 0.141 0.000 0.981 1062 Y HN 0.156 nan 8.280 nan 0.000 0.507 1063 G N -0.431 108.564 108.800 0.325 0.000 2.459 1063 G HA2 -0.271 3.690 3.960 0.000 0.000 0.217 1063 G HA3 -0.271 3.690 3.960 0.000 0.000 0.217 1063 G C 1.711 176.681 174.900 0.117 0.000 1.183 1063 G CA 1.503 46.780 45.100 0.296 0.000 0.776 1063 G HN 0.359 nan 8.290 nan 0.000 0.552 1064 V N 0.980 120.907 119.914 0.023 0.000 2.332 1064 V HA -0.195 3.925 4.120 0.000 0.000 0.248 1064 V C 2.698 178.773 176.094 -0.031 0.000 1.055 1064 V CA 2.360 64.653 62.300 -0.011 0.000 1.038 1064 V CB -0.405 31.377 31.823 -0.068 0.000 0.651 1064 V HN 0.482 nan 8.190 nan 0.000 0.450 1065 K N 0.157 120.512 120.400 -0.076 0.000 2.057 1065 K HA -0.152 4.168 4.320 0.000 0.000 0.206 1065 K C 2.182 178.693 176.600 -0.148 0.000 1.050 1065 K CA 1.501 57.717 56.287 -0.117 0.000 0.935 1065 K CB -0.287 32.118 32.500 -0.158 0.000 0.715 1065 K HN 0.422 nan 8.250 nan 0.000 0.439 1066 A N 1.339 124.041 122.820 -0.196 0.000 1.873 1066 A HA -0.095 4.225 4.320 0.000 0.000 0.215 1066 A C 2.118 179.670 177.584 -0.055 0.000 1.186 1066 A CA 1.173 53.116 52.037 -0.157 0.000 0.616 1066 A CB -0.591 18.328 19.000 -0.135 0.000 0.823 1066 A HN 0.314 nan 8.150 nan 0.000 0.442 1067 L N -1.024 120.207 121.223 0.013 0.000 2.083 1067 L HA -0.175 4.165 4.340 0.000 0.000 0.209 1067 L C 2.788 179.648 176.870 -0.016 0.000 1.083 1067 L CA 1.703 56.570 54.840 0.045 0.000 0.752 1067 L CB -0.433 41.703 42.059 0.127 0.000 0.899 1067 L HN 0.468 nan 8.230 nan 0.000 0.433 1068 R N 0.603 121.086 120.500 -0.029 0.000 2.081 1068 R HA -0.234 4.106 4.340 0.000 0.000 0.235 1068 R C 2.343 178.598 176.300 -0.075 0.000 1.131 1068 R CA 1.616 57.691 56.100 -0.042 0.000 0.960 1068 R CB -0.033 30.241 30.300 -0.044 0.000 0.856 1068 R HN 0.030 nan 8.270 nan 0.000 0.436 1069 K N 0.279 120.621 120.400 -0.097 0.000 2.063 1069 K HA -0.091 4.229 4.320 0.000 0.000 0.208 1069 K C 1.795 178.298 176.600 -0.161 0.000 1.048 1069 K CA 1.705 57.915 56.287 -0.128 0.000 0.928 1069 K CB -0.464 31.960 32.500 -0.126 0.000 0.713 1069 K HN 0.086 nan 8.250 nan 0.000 0.442 1070 V N 1.273 121.099 119.914 -0.146 0.000 2.295 1070 V HA -0.245 3.875 4.120 0.000 0.000 0.246 1070 V C 2.503 178.544 176.094 -0.090 0.000 1.049 1070 V CA 2.237 64.447 62.300 -0.150 0.000 1.024 1070 V CB -0.524 31.047 31.823 -0.420 0.000 0.648 1070 V HN 0.474 nan 8.190 nan 0.000 0.447 1071 K N 0.047 120.400 120.400 -0.077 0.000 2.057 1071 K HA -0.256 4.065 4.320 0.000 0.000 0.207 1071 K C 2.212 178.778 176.600 -0.057 0.000 1.049 1071 K CA 2.025 58.295 56.287 -0.027 0.000 0.931 1071 K CB -0.141 32.356 32.500 -0.005 0.000 0.714 1071 K HN 0.595 nan 8.250 nan 0.000 0.440 1072 E N 0.606 120.745 120.200 -0.100 0.000 2.031 1072 E HA -0.246 4.104 4.350 0.000 0.000 0.193 1072 E C 1.945 178.425 176.600 -0.200 0.000 0.994 1072 E CA 1.493 57.820 56.400 -0.123 0.000 0.800 1072 E CB 0.014 29.640 29.700 -0.122 0.000 0.752 1072 E HN 0.395 nan 8.360 nan 0.000 0.447 1073 E N -1.287 118.704 120.200 -0.349 0.000 2.152 1073 E HA -0.129 4.221 4.350 0.000 0.000 0.192 1073 E C 1.083 177.236 176.600 -0.744 0.000 0.983 1073 E CA 0.916 56.937 56.400 -0.631 0.000 0.818 1073 E CB 0.112 29.229 29.700 -0.971 0.000 0.758 1073 E HN 0.269 nan 8.360 nan 0.000 0.467 1074 F N -1.231 118.663 119.950 -0.093 0.000 2.706 1074 F HA 0.360 4.887 4.527 0.000 0.000 0.308 1074 F C 1.290 177.058 175.800 -0.053 0.000 1.095 1074 F CA 0.341 58.292 58.000 -0.081 0.000 1.244 1074 F CB 1.038 39.971 39.000 -0.112 0.000 1.063 1074 F HN 0.062 nan 8.300 nan 0.000 0.582 1075 G N 1.749 110.587 108.800 0.065 0.000 2.225 1075 G HA2 -0.303 3.657 3.960 0.000 0.000 0.267 1075 G HA3 -0.303 3.657 3.960 0.000 0.000 0.267 1075 G C 0.025 174.979 174.900 0.090 0.000 1.024 1075 G CA 0.005 45.140 45.100 0.058 0.000 0.784 1075 G HN 0.303 nan 8.290 nan 0.000 0.507 1076 L N -0.410 120.879 121.223 0.109 0.000 2.357 1076 L HA 0.432 4.772 4.340 0.000 0.000 0.273 1076 L C 1.161 178.101 176.870 0.118 0.000 1.080 1076 L CA -0.839 54.076 54.840 0.125 0.000 0.803 1076 L CB 1.014 43.154 42.059 0.135 0.000 1.174 1076 L HN 0.038 nan 8.230 nan 0.000 0.443 1077 K N 2.342 122.822 120.400 0.134 0.000 2.219 1077 K HA 0.406 4.726 4.320 0.000 0.000 0.258 1077 K C -0.677 176.012 176.600 0.148 0.000 1.008 1077 K CA -0.362 55.995 56.287 0.117 0.000 0.928 1077 K CB 0.889 33.451 32.500 0.103 0.000 0.983 1077 K HN 0.307 nan 8.250 nan 0.000 0.484 1078 I N 0.945 121.592 120.570 0.128 0.000 2.689 1078 I HA 0.260 4.430 4.170 0.000 0.000 0.299 1078 I C 0.048 176.237 176.117 0.121 0.000 1.059 1078 I CA -0.407 60.989 61.300 0.160 0.000 1.055 1078 I CB 1.833 39.919 38.000 0.144 0.000 1.243 1078 I HN 0.571 nan 8.210 nan 0.000 0.425 1079 T N 3.158 117.788 114.554 0.126 0.000 2.933 1079 T HA 0.650 5.000 4.350 0.000 0.000 0.305 1079 T C -0.993 173.772 174.700 0.108 0.000 1.092 1079 T CA -0.208 61.945 62.100 0.089 0.000 1.008 1079 T CB 1.713 70.608 68.868 0.044 0.000 1.102 1079 T HN 0.836 nan 8.240 nan 0.000 0.469 1080 T N 2.300 116.918 114.554 0.107 0.000 2.821 1080 T HA 0.545 4.896 4.350 0.000 0.000 0.306 1080 T C -2.051 172.678 174.700 0.048 0.000 1.313 1080 T CA -0.707 61.463 62.100 0.117 0.000 1.012 1080 T CB 1.501 70.514 68.868 0.242 0.000 1.298 1080 T HN 0.814 nan 8.240 nan 0.000 0.502 1081 D N 2.552 122.915 120.400 -0.061 0.000 2.181 1081 D HA 0.515 5.155 4.640 0.000 0.000 0.248 1081 D C 0.247 176.287 176.300 -0.434 0.000 1.020 1081 D CA -0.645 53.221 54.000 -0.224 0.000 0.891 1081 D CB 1.054 41.696 40.800 -0.263 0.000 1.187 1081 D HN 0.760 nan 8.370 nan 0.000 0.443 1082 I N -2.189 118.111 120.570 -0.450 0.000 2.750 1082 I HA 0.402 4.572 4.170 0.000 0.000 0.308 1082 I C 0.053 175.718 176.117 -0.753 0.000 1.016 1082 I CA -0.883 60.147 61.300 -0.450 0.000 1.098 1082 I CB 2.082 39.973 38.000 -0.181 0.000 1.279 1082 I HN 0.342 nan 8.210 nan 0.000 0.454 1083 H N 1.661 120.676 119.070 -0.091 0.000 3.255 1083 H HA 0.450 5.007 4.556 0.000 0.000 0.256 1083 H C -0.402 174.890 175.328 -0.061 0.000 1.049 1083 H CA -0.003 56.002 56.048 -0.071 0.000 1.202 1083 H CB 1.226 30.950 29.762 -0.063 0.000 1.497 1083 H HN 0.668 nan 8.280 nan 0.000 0.503 1084 E N -0.043 120.108 120.200 -0.082 0.000 2.390 1084 E HA 0.261 4.611 4.350 0.000 0.000 0.277 1084 E C 0.081 176.573 176.600 -0.180 0.000 0.939 1084 E CA -0.389 55.970 56.400 -0.069 0.000 0.769 1084 E CB 2.558 32.296 29.700 0.063 0.000 1.251 1084 E HN -0.159 nan 8.360 nan 0.000 0.450 1085 S N 1.206 116.900 115.700 -0.011 0.000 2.374 1085 S HA -0.171 4.300 4.470 0.000 0.000 0.227 1085 S C 1.563 176.182 174.600 0.031 0.000 1.037 1085 S CA 1.784 59.996 58.200 0.020 0.000 1.024 1085 S CB -0.263 62.992 63.200 0.092 0.000 0.861 1085 S HN 0.721 nan 8.310 nan 0.000 0.456 1086 W N 1.872 123.202 121.300 0.051 0.000 2.468 1086 W HA -0.083 4.578 4.660 0.000 0.000 0.262 1086 W C 1.174 177.719 176.519 0.043 0.000 1.241 1086 W CA 0.711 58.082 57.345 0.042 0.000 1.232 1086 W CB -0.826 28.657 29.460 0.038 0.000 1.124 1086 W HN 0.414 nan 8.180 nan 0.000 0.597 1087 Q N 0.880 120.298 119.800 -0.636 0.000 2.311 1087 Q HA 0.021 4.361 4.340 0.000 0.000 0.203 1087 Q C 2.692 178.562 176.000 -0.217 0.000 0.954 1087 Q CA 1.198 56.628 55.803 -0.622 0.000 0.885 1087 Q CB -0.292 27.988 28.738 -0.764 0.000 0.963 1087 Q HN 0.308 nan 8.270 nan 0.000 0.471 1088 A N 1.824 124.571 122.820 -0.123 0.000 1.883 1088 A HA -0.299 4.021 4.320 0.000 0.000 0.217 1088 A C 1.974 179.552 177.584 -0.011 0.000 1.186 1088 A CA 1.820 53.830 52.037 -0.046 0.000 0.624 1088 A CB -0.529 18.461 19.000 -0.018 0.000 0.822 1088 A HN 0.449 nan 8.150 nan 0.000 0.444 1089 E N -0.337 119.874 120.200 0.018 0.000 2.017 1089 E HA -0.158 4.192 4.350 0.000 0.000 0.193 1089 E C -0.492 176.122 176.600 0.023 0.000 0.997 1089 E CA 1.484 57.905 56.400 0.035 0.000 0.804 1089 E CB -0.598 29.140 29.700 0.063 0.000 0.757 1089 E HN 0.491 nan 8.360 nan 0.000 0.448 1090 P HA -0.123 nan 4.420 nan 0.000 0.217 1090 P C 1.613 178.893 177.300 -0.034 0.000 1.150 1090 P CA 1.035 64.138 63.100 0.004 0.000 0.832 1090 P CB -0.002 31.712 31.700 0.023 0.000 0.787 1091 V N 0.832 120.711 119.914 -0.058 0.000 2.515 1091 V HA -0.160 3.960 4.120 0.000 0.000 0.250 1091 V C 2.763 178.861 176.094 0.006 0.000 1.058 1091 V CA 1.913 64.190 62.300 -0.039 0.000 1.064 1091 V CB -1.620 30.198 31.823 -0.009 0.000 0.675 1091 V HN 0.100 nan 8.190 nan 0.000 0.461 1092 A N -0.554 122.272 122.820 0.009 0.000 2.125 1092 A HA -0.154 4.166 4.320 0.000 0.000 0.219 1092 A C 2.110 179.707 177.584 0.022 0.000 1.156 1092 A CA 1.150 53.200 52.037 0.022 0.000 0.671 1092 A CB -0.311 18.703 19.000 0.022 0.000 0.794 1092 A HN 0.546 nan 8.150 nan 0.000 0.459 1093 E N -0.673 119.535 120.200 0.014 0.000 2.118 1093 E HA -0.132 4.218 4.350 0.000 0.000 0.195 1093 E C 1.898 178.507 176.600 0.016 0.000 0.992 1093 E CA 1.574 57.982 56.400 0.012 0.000 0.804 1093 E CB -0.331 29.372 29.700 0.004 0.000 0.741 1093 E HN 0.452 nan 8.360 nan 0.000 0.458 1094 V N -0.160 119.767 119.914 0.020 0.000 3.307 1094 V HA 0.303 4.423 4.120 0.000 0.000 0.244 1094 V C 0.415 176.539 176.094 0.050 0.000 1.196 1094 V CA 0.573 62.891 62.300 0.030 0.000 1.132 1094 V CB 0.471 32.310 31.823 0.027 0.000 0.875 1094 V HN 0.104 nan 8.190 nan 0.000 0.468 1095 A N 0.535 123.390 122.820 0.058 0.000 2.409 1095 A HA 0.270 4.590 4.320 0.000 0.000 0.267 1095 A C 0.818 178.440 177.584 0.062 0.000 1.127 1095 A CA 0.136 52.216 52.037 0.072 0.000 0.795 1095 A CB -0.001 19.047 19.000 0.080 0.000 1.061 1095 A HN 0.529 nan 8.150 nan 0.000 0.502 1096 D N 1.598 122.039 120.400 0.068 0.000 2.234 1096 D HA 0.046 4.687 4.640 0.000 0.000 0.205 1096 D C 0.144 176.486 176.300 0.070 0.000 0.962 1096 D CA 1.410 55.449 54.000 0.066 0.000 0.855 1096 D CB 0.263 41.104 40.800 0.069 0.000 0.951 1096 D HN 0.570 nan 8.370 nan 0.000 0.500 1097 I N 1.467 122.076 120.570 0.064 0.000 2.478 1097 I HA 0.275 4.445 4.170 0.000 0.000 0.287 1097 I C -0.458 175.692 176.117 0.055 0.000 1.042 1097 I CA -0.620 60.718 61.300 0.063 0.000 1.067 1097 I CB 2.707 40.720 38.000 0.020 0.000 1.233 1097 I HN -0.310 nan 8.210 nan 0.000 0.431 1098 I N 5.598 126.200 120.570 0.054 0.000 2.331 1098 I HA 0.231 4.401 4.170 0.000 0.000 0.292 1098 I C 0.111 176.237 176.117 0.015 0.000 0.998 1098 I CA -0.276 61.044 61.300 0.033 0.000 1.267 1098 I CB 1.425 39.439 38.000 0.023 0.000 1.386 1098 I HN 0.604 nan 8.210 nan 0.000 0.476 1099 Q N 6.575 126.369 119.800 -0.009 0.000 2.241 1099 Q HA 0.433 4.773 4.340 0.000 0.000 0.254 1099 Q C -1.228 174.716 176.000 -0.094 0.000 0.917 1099 Q CA -0.703 55.076 55.803 -0.040 0.000 0.919 1099 Q CB 1.465 30.185 28.738 -0.030 0.000 1.237 1099 Q HN 0.475 nan 8.270 nan 0.000 0.434 1100 I N 6.101 126.615 120.570 -0.093 0.000 2.339 1100 I HA 0.356 4.526 4.170 0.000 0.000 0.290 1100 I C -2.207 173.827 176.117 -0.138 0.000 0.994 1100 I CA -2.650 58.585 61.300 -0.108 0.000 1.191 1100 I CB 0.928 38.891 38.000 -0.062 0.000 1.343 1100 I HN 0.562 nan 8.210 nan 0.000 0.458 1101 P HA 0.061 nan 4.420 nan 0.000 0.268 1101 P C 0.662 177.863 177.300 -0.165 0.000 1.208 1101 P CA 0.080 63.079 63.100 -0.169 0.000 0.777 1101 P CB 0.880 32.533 31.700 -0.079 0.000 0.875 1102 A N 2.226 124.864 122.820 -0.304 0.000 1.892 1102 A HA -0.226 4.094 4.320 0.000 0.000 0.218 1102 A C 1.691 179.215 177.584 -0.100 0.000 1.188 1102 A CA 1.801 53.640 52.037 -0.330 0.000 0.631 1102 A CB -1.673 17.000 19.000 -0.544 0.000 0.822 1102 A HN 0.513 nan 8.150 nan 0.000 0.447 1103 F N -0.284 119.700 119.950 0.057 0.000 2.365 1103 F HA 0.016 4.543 4.527 0.000 0.000 0.300 1103 F C 1.656 177.567 175.800 0.185 0.000 1.090 1103 F CA 0.594 58.720 58.000 0.211 0.000 1.408 1103 F CB -0.427 38.642 39.000 0.114 0.000 1.060 1103 F HN 0.099 nan 8.300 nan 0.000 0.534 1104 L N -0.552 120.822 121.223 0.252 0.000 2.667 1104 L HA 0.077 4.418 4.340 0.000 0.000 0.232 1104 L C 2.001 178.935 176.870 0.107 0.000 1.138 1104 L CA -0.023 54.908 54.840 0.153 0.000 0.921 1104 L CB -0.806 41.306 42.059 0.088 0.000 1.180 1104 L HN 0.257 nan 8.230 nan 0.000 0.487 1105 C N -1.305 118.066 119.300 0.118 0.000 2.413 1105 C HA -0.003 4.457 4.460 0.000 0.000 0.292 1105 C C 2.143 177.179 174.990 0.076 0.000 1.435 1105 C CA 0.526 59.577 59.018 0.055 0.000 1.791 1105 C CB -1.701 26.033 27.740 -0.010 0.000 1.784 1105 C HN 0.553 nan 8.230 nan 0.000 0.548 1106 G N -1.041 107.834 108.800 0.126 0.000 3.020 1106 G HA2 0.166 4.126 3.960 0.000 0.000 0.217 1106 G HA3 0.166 4.126 3.960 0.000 0.000 0.217 1106 G C 0.619 175.541 174.900 0.035 0.000 1.144 1106 G CA -0.113 45.035 45.100 0.080 0.000 0.760 1106 G HN 0.545 nan 8.290 nan 0.000 0.548 1107 Q N 1.555 121.378 119.800 0.039 0.000 2.359 1107 Q HA 0.138 4.478 4.340 0.000 0.000 0.249 1107 Q C 1.333 177.340 176.000 0.011 0.000 1.181 1107 Q CA 0.064 55.880 55.803 0.022 0.000 0.897 1107 Q CB 0.556 29.313 28.738 0.031 0.000 1.424 1107 Q HN 0.174 nan 8.270 nan 0.000 0.478 1108 T N 1.630 116.183 114.554 -0.002 0.000 2.653 1108 T HA -0.188 4.162 4.350 0.000 0.000 0.268 1108 T C 0.933 175.638 174.700 0.008 0.000 1.035 1108 T CA 1.757 63.851 62.100 -0.011 0.000 1.154 1108 T CB 0.066 68.914 68.868 -0.034 0.000 0.862 1108 T HN 0.488 nan 8.240 nan 0.000 0.441 1109 D N 0.676 121.086 120.400 0.017 0.000 2.144 1109 D HA -0.028 4.612 4.640 0.000 0.000 0.199 1109 D C 2.048 178.368 176.300 0.032 0.000 0.984 1109 D CA 0.549 54.568 54.000 0.032 0.000 0.834 1109 D CB -0.418 40.406 40.800 0.040 0.000 0.955 1109 D HN 0.201 nan 8.370 nan 0.000 0.465 1110 L N 0.573 121.809 121.223 0.022 0.000 2.056 1110 L HA -0.079 4.262 4.340 0.000 0.000 0.207 1110 L C 2.231 179.105 176.870 0.007 0.000 1.078 1110 L CA 1.188 56.033 54.840 0.008 0.000 0.749 1110 L CB -0.394 41.664 42.059 -0.001 0.000 0.901 1110 L HN -0.016 nan 8.230 nan 0.000 0.433 1111 L N -1.592 119.639 121.223 0.013 0.000 2.017 1111 L HA -0.237 4.103 4.340 0.000 0.000 0.208 1111 L C 2.419 179.310 176.870 0.036 0.000 1.073 1111 L CA 0.763 55.614 54.840 0.018 0.000 0.745 1111 L CB -0.689 41.380 42.059 0.015 0.000 0.894 1111 L HN 0.266 nan 8.230 nan 0.000 0.432 1112 L N -0.070 121.182 121.223 0.048 0.000 2.083 1112 L HA -0.158 4.183 4.340 0.000 0.000 0.209 1112 L C 2.767 179.672 176.870 0.058 0.000 1.083 1112 L CA 2.015 56.900 54.840 0.073 0.000 0.752 1112 L CB -1.470 40.643 42.059 0.090 0.000 0.899 1112 L HN 0.190 nan 8.230 nan 0.000 0.433 1113 A N -0.879 121.967 122.820 0.044 0.000 1.902 1113 A HA -0.112 4.209 4.320 0.000 0.000 0.217 1113 A C 2.481 180.081 177.584 0.027 0.000 1.181 1113 A CA 1.727 53.787 52.037 0.037 0.000 0.623 1113 A CB -0.721 18.296 19.000 0.029 0.000 0.818 1113 A HN 0.390 nan 8.150 nan 0.000 0.443 1114 A N -0.187 122.645 122.820 0.019 0.000 1.897 1114 A HA 0.238 4.558 4.320 0.000 0.000 0.215 1114 A C 2.512 180.114 177.584 0.030 0.000 1.181 1114 A CA 1.866 53.913 52.037 0.018 0.000 0.620 1114 A CB -1.041 17.965 19.000 0.010 0.000 0.821 1114 A HN 1.032 nan 8.150 nan 0.000 0.443 1115 A N 1.126 123.969 122.820 0.038 0.000 1.908 1115 A HA -0.213 4.107 4.320 0.000 0.000 0.218 1115 A C 2.053 179.658 177.584 0.036 0.000 1.181 1115 A CA 2.038 54.101 52.037 0.042 0.000 0.627 1115 A CB -0.578 18.456 19.000 0.057 0.000 0.818 1115 A HN 0.708 nan 8.150 nan 0.000 0.445 1116 K N 0.104 120.525 120.400 0.036 0.000 2.555 1116 K HA -0.053 4.268 4.320 0.000 0.000 0.193 1116 K C 1.355 177.970 176.600 0.026 0.000 1.032 1116 K CA 1.490 57.794 56.287 0.028 0.000 1.004 1116 K CB -0.634 31.885 32.500 0.031 0.000 0.804 1116 K HN 0.480 nan 8.250 nan 0.000 0.496 1117 T N -3.148 111.422 114.554 0.028 0.000 3.055 1117 T HA 0.146 4.496 4.350 0.000 0.000 0.265 1117 T C 1.653 176.369 174.700 0.026 0.000 1.111 1117 T CA 0.641 62.757 62.100 0.027 0.000 1.118 1117 T CB -0.173 68.712 68.868 0.027 0.000 0.909 1117 T HN 0.491 nan 8.240 nan 0.000 0.501 1118 G N 1.395 110.212 108.800 0.027 0.000 2.225 1118 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 1118 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 1118 G C 0.328 175.249 174.900 0.035 0.000 0.988 1118 G CA -0.121 44.995 45.100 0.026 0.000 0.625 1118 G HN 0.615 nan 8.290 nan 0.000 0.527 1119 R N 0.837 121.360 120.500 0.040 0.000 2.637 1119 R HA 0.715 5.055 4.340 0.000 0.000 0.269 1119 R C 0.902 177.241 176.300 0.064 0.000 1.089 1119 R CA 0.231 56.362 56.100 0.052 0.000 1.177 1119 R CB 0.039 30.369 30.300 0.050 0.000 1.091 1119 R HN 0.722 nan 8.270 nan 0.000 0.540 1120 A N 0.806 123.680 122.820 0.090 0.000 2.386 1120 A HA 0.422 4.742 4.320 0.000 0.000 0.248 1120 A C -0.349 177.313 177.584 0.131 0.000 1.082 1120 A CA -0.370 51.746 52.037 0.132 0.000 0.789 1120 A CB 0.598 19.732 19.000 0.223 0.000 1.025 1120 A HN 0.333 nan 8.150 nan 0.000 0.490 1121 V N 2.243 122.248 119.914 0.151 0.000 2.531 1121 V HA 0.355 4.475 4.120 0.000 0.000 0.301 1121 V C -0.562 175.643 176.094 0.185 0.000 1.034 1121 V CA -0.802 61.571 62.300 0.123 0.000 0.865 1121 V CB 1.762 33.627 31.823 0.070 0.000 0.995 1121 V HN 0.926 nan 8.190 nan 0.000 0.424 1122 N N 3.834 122.613 118.700 0.133 0.000 2.446 1122 N HA 0.492 5.232 4.740 0.000 0.000 0.265 1122 N C -1.100 174.424 175.510 0.022 0.000 0.975 1122 N CA -0.257 52.865 53.050 0.121 0.000 0.928 1122 N CB 1.808 40.313 38.487 0.032 0.000 1.160 1122 N HN 0.385 nan 8.380 nan 0.000 0.495 1123 V N 4.117 124.042 119.914 0.017 0.000 2.407 1123 V HA 0.353 4.473 4.120 0.000 0.000 0.278 1123 V C 0.293 176.326 176.094 -0.101 0.000 1.037 1123 V CA -0.822 61.453 62.300 -0.042 0.000 0.900 1123 V CB 1.101 32.910 31.823 -0.023 0.000 0.983 1123 V HN 0.475 nan 8.190 nan 0.000 0.459 1124 K N 3.836 124.134 120.400 -0.170 0.000 2.339 1124 K HA 0.204 4.524 4.320 0.000 0.000 0.286 1124 K C 0.058 176.515 176.600 -0.239 0.000 1.050 1124 K CA -0.289 55.846 56.287 -0.253 0.000 0.956 1124 K CB 0.853 33.146 32.500 -0.346 0.000 0.990 1124 K HN 0.632 nan 8.250 nan 0.000 0.475 1125 K N 1.771 122.026 120.400 -0.242 0.000 2.412 1125 K HA 0.081 4.401 4.320 0.000 0.000 0.284 1125 K C 0.306 176.666 176.600 -0.400 0.000 1.046 1125 K CA -0.114 56.014 56.287 -0.266 0.000 0.999 1125 K CB 0.366 32.734 32.500 -0.221 0.000 0.941 1125 K HN 0.699 nan 8.250 nan 0.000 0.474 1126 G N 3.301 111.770 108.800 -0.552 0.000 2.391 1126 G HA2 -0.118 3.842 3.960 0.000 0.000 0.234 1126 G HA3 -0.118 3.842 3.960 0.000 0.000 0.234 1126 G C 0.228 174.584 174.900 -0.908 0.000 1.284 1126 G CA -0.367 44.135 45.100 -0.997 0.000 0.873 1126 G HN 0.825 nan 8.290 nan 0.000 0.549 1127 Q N 0.703 120.125 119.800 -0.631 0.000 2.364 1127 Q HA -0.075 4.266 4.340 0.000 0.000 0.209 1127 Q C 1.725 177.610 176.000 -0.192 0.000 0.977 1127 Q CA 1.580 57.219 55.803 -0.273 0.000 0.885 1127 Q CB -0.187 28.544 28.738 -0.012 0.000 0.941 1127 Q HN 0.846 nan 8.270 nan 0.000 0.464 1128 F N -2.737 117.218 119.950 0.008 0.000 2.721 1128 F HA 0.329 4.856 4.527 0.000 0.000 0.301 1128 F C 0.306 176.078 175.800 -0.048 0.000 1.096 1128 F CA -0.872 57.127 58.000 -0.003 0.000 1.308 1128 F CB 0.106 39.120 39.000 0.023 0.000 1.086 1128 F HN -0.109 nan 8.300 nan 0.000 0.587 1129 L N 2.228 123.219 121.223 -0.387 0.000 2.292 1129 L HA 0.719 5.059 4.340 0.000 0.000 0.284 1129 L C 0.265 176.961 176.870 -0.290 0.000 1.065 1129 L CA -1.158 53.539 54.840 -0.239 0.000 0.806 1129 L CB 0.765 42.619 42.059 -0.341 0.000 1.175 1129 L HN 0.197 nan 8.230 nan 0.000 0.431 1130 A N 6.597 129.208 122.820 -0.348 0.000 2.407 1130 A HA 0.461 4.782 4.320 0.000 0.000 0.248 1130 A C -1.713 175.434 177.584 -0.728 0.000 1.082 1130 A CA -0.924 50.678 52.037 -0.725 0.000 0.785 1130 A CB -0.249 18.108 19.000 -1.072 0.000 1.020 1130 A HN 0.780 nan 8.150 nan 0.000 0.489 1131 P HA -0.187 nan 4.420 nan 0.000 0.216 1131 P C 1.016 178.329 177.300 0.021 0.000 1.153 1131 P CA 2.090 65.021 63.100 -0.282 0.000 0.858 1131 P CB -0.152 31.449 31.700 -0.165 0.000 0.789 1132 W N -0.409 121.027 121.300 0.225 0.000 2.525 1132 W HA 0.024 4.685 4.660 0.001 0.000 0.259 1132 W C 0.760 177.331 176.519 0.088 0.000 1.253 1132 W CA 0.589 58.123 57.345 0.315 0.000 1.262 1132 W CB -1.731 27.861 29.460 0.221 0.000 1.122 1132 W HN -0.116 nan 8.180 nan 0.000 0.607 1133 D N 0.837 121.230 120.400 -0.012 0.000 2.349 1133 D HA -0.064 4.576 4.640 0.000 0.000 0.224 1133 D C 1.866 178.107 176.300 -0.099 0.000 1.029 1133 D CA 1.538 55.517 54.000 -0.034 0.000 0.879 1133 D CB -0.184 40.592 40.800 -0.041 0.000 0.906 1133 D HN 0.370 nan 8.370 nan 0.000 0.528 1134 T N -2.232 112.285 114.554 -0.060 0.000 3.088 1134 T HA -0.016 4.334 4.350 0.000 0.000 0.259 1134 T C 1.725 176.224 174.700 -0.335 0.000 1.122 1134 T CA 0.230 62.296 62.100 -0.057 0.000 1.095 1134 T CB 0.339 69.304 68.868 0.162 0.000 0.930 1134 T HN 0.039 nan 8.240 nan 0.000 0.508 1135 K N 1.540 121.457 120.400 -0.807 0.000 2.032 1135 K HA -0.147 4.173 4.320 0.000 0.000 0.209 1135 K C 1.885 178.133 176.600 -0.588 0.000 1.048 1135 K CA 1.595 57.062 56.287 -1.368 0.000 0.927 1135 K CB -0.195 31.350 32.500 -1.592 0.000 0.712 1135 K HN 0.187 nan 8.250 nan 0.000 0.441 1136 N N 0.331 118.815 118.700 -0.360 0.000 2.381 1136 N HA -0.096 4.644 4.740 0.000 0.000 0.182 1136 N C 1.623 177.044 175.510 -0.148 0.000 1.025 1136 N CA 0.761 53.687 53.050 -0.207 0.000 0.888 1136 N CB -0.014 38.387 38.487 -0.144 0.000 0.965 1136 N HN 0.032 nan 8.380 nan 0.000 0.438 1137 V N 0.210 120.042 119.914 -0.138 0.000 2.427 1137 V HA -0.122 3.999 4.120 0.000 0.000 0.248 1137 V C 2.304 178.365 176.094 -0.055 0.000 1.051 1137 V CA 0.997 63.252 62.300 -0.073 0.000 1.048 1137 V CB -0.353 31.441 31.823 -0.049 0.000 0.666 1137 V HN 0.051 nan 8.190 nan 0.000 0.456 1138 V N -0.053 119.812 119.914 -0.081 0.000 2.358 1138 V HA -0.260 3.860 4.120 0.000 0.000 0.246 1138 V C 2.440 178.523 176.094 -0.018 0.000 1.047 1138 V CA 2.194 64.479 62.300 -0.025 0.000 1.035 1138 V CB -0.538 31.290 31.823 0.008 0.000 0.658 1138 V HN 0.649 nan 8.190 nan 0.000 0.452 1139 E N 0.418 120.581 120.200 -0.063 0.000 2.058 1139 E HA -0.280 4.070 4.350 0.000 0.000 0.194 1139 E C 2.279 178.895 176.600 0.027 0.000 0.997 1139 E CA 1.558 57.946 56.400 -0.021 0.000 0.801 1139 E CB -0.049 29.611 29.700 -0.065 0.000 0.746 1139 E HN 0.571 nan 8.360 nan 0.000 0.450 1140 K N 0.162 120.549 120.400 -0.020 0.000 2.063 1140 K HA -0.158 4.162 4.320 0.000 0.000 0.208 1140 K C 2.334 178.988 176.600 0.091 0.000 1.048 1140 K CA 1.341 57.622 56.287 -0.010 0.000 0.928 1140 K CB -0.171 32.299 32.500 -0.049 0.000 0.713 1140 K HN 0.220 nan 8.250 nan 0.000 0.442 1141 L N 1.114 122.374 121.223 0.061 0.000 2.017 1141 L HA -0.208 4.132 4.340 0.000 0.000 0.208 1141 L C 2.384 179.310 176.870 0.092 0.000 1.073 1141 L CA 1.405 56.288 54.840 0.072 0.000 0.745 1141 L CB -0.352 41.734 42.059 0.044 0.000 0.894 1141 L HN 0.155 nan 8.230 nan 0.000 0.432 1142 K N -0.459 119.993 120.400 0.088 0.000 2.063 1142 K HA -0.234 4.087 4.320 0.000 0.000 0.208 1142 K C 2.097 178.763 176.600 0.110 0.000 1.048 1142 K CA 1.723 58.058 56.287 0.080 0.000 0.928 1142 K CB -0.371 32.170 32.500 0.069 0.000 0.713 1142 K HN 0.120 nan 8.250 nan 0.000 0.442 1143 F N 1.273 121.220 119.950 -0.006 0.000 2.161 1143 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 1143 F C 1.890 177.690 175.800 0.000 0.000 1.089 1143 F CA 1.716 59.714 58.000 -0.004 0.000 1.282 1143 F CB -0.275 38.720 39.000 -0.008 0.000 1.010 1143 F HN 0.004 nan 8.300 nan 0.000 0.485 1144 G N -1.256 107.695 108.800 0.253 0.000 2.920 1144 G HA2 0.282 4.242 3.960 0.000 0.000 0.208 1144 G HA3 0.282 4.242 3.960 0.000 0.000 0.208 1144 G C 1.273 176.198 174.900 0.041 0.000 1.159 1144 G CA 0.388 45.577 45.100 0.148 0.000 0.784 1144 G HN 0.951 nan 8.290 nan 0.000 0.535 1145 G N -1.473 107.335 108.800 0.013 0.000 2.179 1145 G HA2 0.126 4.086 3.960 0.000 0.000 0.220 1145 G HA3 0.126 4.086 3.960 0.000 0.000 0.220 1145 G C 0.515 175.423 174.900 0.013 0.000 0.990 1145 G CA 0.081 45.179 45.100 -0.003 0.000 0.646 1145 G HN 1.295 nan 8.290 nan 0.000 0.517 1146 A N 0.121 122.958 122.820 0.029 0.000 2.454 1146 A HA 0.671 4.991 4.320 0.000 0.000 0.260 1146 A C 1.083 178.676 177.584 0.015 0.000 1.106 1146 A CA 1.167 53.220 52.037 0.026 0.000 0.780 1146 A CB 0.316 19.337 19.000 0.034 0.000 1.044 1146 A HN 0.410 nan 8.150 nan 0.000 0.498 1147 K N 0.604 121.010 120.400 0.009 0.000 2.354 1147 K HA 0.099 4.419 4.320 0.000 0.000 0.194 1147 K C -0.009 176.579 176.600 -0.021 0.000 1.045 1147 K CA 0.479 56.765 56.287 -0.001 0.000 1.026 1147 K CB 0.530 33.032 32.500 0.003 0.000 0.866 1147 K HN 0.685 nan 8.250 nan 0.000 0.530 1148 E N 1.534 121.721 120.200 -0.022 0.000 2.235 1148 E HA 0.338 4.688 4.350 0.000 0.000 0.252 1148 E C -1.461 175.074 176.600 -0.108 0.000 0.886 1148 E CA -0.237 56.117 56.400 -0.077 0.000 0.767 1148 E CB 0.586 30.284 29.700 -0.004 0.000 1.205 1148 E HN 0.038 nan 8.360 nan 0.000 0.421 1149 I N 4.392 124.823 120.570 -0.232 0.000 2.509 1149 I HA 0.430 4.600 4.170 0.000 0.000 0.293 1149 I C -0.957 174.943 176.117 -0.361 0.000 1.020 1149 I CA -1.027 60.171 61.300 -0.169 0.000 1.088 1149 I CB 1.325 39.296 38.000 -0.049 0.000 1.267 1149 I HN 0.464 nan 8.210 nan 0.000 0.430 1150 Y N 5.353 125.660 120.300 0.011 0.000 2.485 1150 Y HA 0.656 5.207 4.550 0.001 0.000 0.345 1150 Y C -0.507 175.388 175.900 -0.007 0.000 0.998 1150 Y CA -0.822 57.276 58.100 -0.003 0.000 1.059 1150 Y CB 1.896 40.344 38.460 -0.019 0.000 1.234 1150 Y HN 0.259 nan 8.280 nan 0.000 0.461 1151 L N 2.445 123.754 121.223 0.143 0.000 2.333 1151 L HA 0.561 4.902 4.340 0.000 0.000 0.280 1151 L C -0.649 176.232 176.870 0.019 0.000 1.004 1151 L CA -0.556 54.323 54.840 0.064 0.000 0.820 1151 L CB 2.047 44.151 42.059 0.075 0.000 1.247 1151 L HN 0.648 nan 8.230 nan 0.000 0.416 1152 T N 1.387 115.905 114.554 -0.059 0.000 2.758 1152 T HA 0.193 4.544 4.350 0.000 0.000 0.285 1152 T C -0.274 174.326 174.700 -0.168 0.000 0.981 1152 T CA -0.408 61.615 62.100 -0.128 0.000 0.965 1152 T CB 1.372 70.097 68.868 -0.239 0.000 0.927 1152 T HN 0.401 nan 8.240 nan 0.000 0.448 1153 E N 2.935 123.060 120.200 -0.125 0.000 2.217 1153 E HA 0.211 4.561 4.350 0.000 0.000 0.279 1153 E C 0.493 176.954 176.600 -0.231 0.000 1.068 1153 E CA -0.434 55.886 56.400 -0.132 0.000 0.882 1153 E CB 0.394 30.090 29.700 -0.006 0.000 1.039 1153 E HN 0.596 nan 8.360 nan 0.000 0.418 1154 R N 3.232 123.580 120.500 -0.254 0.000 2.642 1154 R HA 0.504 4.844 4.340 0.000 0.000 0.435 1154 R C 0.218 176.397 176.300 -0.200 0.000 1.046 1154 R CA -0.197 55.741 56.100 -0.270 0.000 1.103 1154 R CB 0.076 30.185 30.300 -0.319 0.000 1.425 1154 R HN 0.622 nan 8.270 nan 0.000 0.586 1155 G N -0.005 108.685 108.800 -0.183 0.000 2.699 1155 G HA2 -0.052 3.908 3.960 0.000 0.000 0.686 1155 G HA3 -0.052 3.908 3.960 0.000 0.000 0.686 1155 G C -0.856 173.952 174.900 -0.154 0.000 1.301 1155 G CA -0.438 44.571 45.100 -0.153 0.000 0.816 1155 G HN 0.219 nan 8.290 nan 0.000 0.595 1156 T N 0.779 115.265 114.554 -0.113 0.000 2.900 1156 T HA 0.652 5.002 4.350 0.000 0.000 0.295 1156 T C 0.390 175.101 174.700 0.019 0.000 1.044 1156 T CA -0.041 62.011 62.100 -0.079 0.000 0.995 1156 T CB 1.721 70.533 68.868 -0.092 0.000 1.072 1156 T HN 0.901 nan 8.240 nan 0.000 0.473 1157 T N 2.910 117.495 114.554 0.051 0.000 2.866 1157 T HA 0.165 4.515 4.350 0.000 0.000 0.293 1157 T C -0.753 174.044 174.700 0.162 0.000 1.005 1157 T CA 0.529 62.694 62.100 0.108 0.000 1.162 1157 T CB -0.455 68.481 68.868 0.114 0.000 0.968 1157 T HN 0.432 nan 8.240 nan 0.000 0.530 1158 F N 3.809 123.744 119.950 -0.025 0.000 2.810 1158 F HA 0.517 5.044 4.527 0.000 0.000 0.373 1158 F C 0.688 176.451 175.800 -0.063 0.000 1.174 1158 F CA 0.121 58.094 58.000 -0.046 0.000 1.141 1158 F CB 0.004 38.980 39.000 -0.042 0.000 1.420 1158 F HN 0.938 nan 8.300 nan 0.000 0.518 1159 G N 2.906 111.480 108.800 -0.377 0.000 2.645 1159 G HA2 -0.296 3.664 3.960 0.000 0.000 0.246 1159 G HA3 -0.296 3.664 3.960 0.000 0.000 0.246 1159 G C -1.301 173.446 174.900 -0.256 0.000 1.322 1159 G CA -0.388 44.440 45.100 -0.453 0.000 0.898 1159 G HN 0.523 nan 8.290 nan 0.000 0.573 1160 Y N 1.652 121.931 120.300 -0.035 0.000 2.310 1160 Y HA 0.443 4.993 4.550 0.000 0.000 0.326 1160 Y C 1.492 177.411 175.900 0.032 0.000 1.151 1160 Y CA -0.454 57.649 58.100 0.005 0.000 1.195 1160 Y CB 0.900 39.358 38.460 -0.002 0.000 1.210 1160 Y HN 0.646 nan 8.280 nan 0.000 0.483 1161 N N 1.858 120.698 118.700 0.233 0.000 2.727 1161 N HA -0.327 4.414 4.740 0.000 0.000 0.249 1161 N C -0.773 174.822 175.510 0.141 0.000 1.048 1161 N CA 1.019 54.163 53.050 0.157 0.000 0.714 1161 N CB -1.094 37.469 38.487 0.127 0.000 0.959 1161 N HN 0.882 nan 8.380 nan 0.000 0.544 1162 N N -0.378 118.411 118.700 0.149 0.000 2.405 1162 N HA 0.563 5.303 4.740 0.000 0.000 0.274 1162 N C -1.511 174.094 175.510 0.159 0.000 1.170 1162 N CA -0.554 52.588 53.050 0.154 0.000 0.848 1162 N CB 1.602 40.208 38.487 0.197 0.000 1.629 1162 N HN -0.015 nan 8.380 nan 0.000 0.481 1163 L N 1.999 123.288 121.223 0.109 0.000 2.370 1163 L HA 0.690 5.030 4.340 0.000 0.000 0.266 1163 L C -0.732 176.119 176.870 -0.032 0.000 1.002 1163 L CA -1.002 53.873 54.840 0.058 0.000 0.818 1163 L CB 2.052 44.120 42.059 0.014 0.000 1.325 1163 L HN 0.285 nan 8.230 nan 0.000 0.418 1164 V N 2.710 122.557 119.914 -0.111 0.000 2.864 1164 V HA 0.592 4.712 4.120 0.000 0.000 0.314 1164 V C -0.837 175.120 176.094 -0.229 0.000 1.073 1164 V CA -0.493 61.641 62.300 -0.276 0.000 0.956 1164 V CB 2.613 34.075 31.823 -0.600 0.000 1.023 1164 V HN 0.414 nan 8.190 nan 0.000 0.435 1165 V N 4.722 124.480 119.914 -0.259 0.000 2.347 1165 V HA 0.389 4.509 4.120 0.000 0.000 0.280 1165 V C -0.418 175.422 176.094 -0.423 0.000 1.021 1165 V CA -0.455 61.616 62.300 -0.383 0.000 0.847 1165 V CB 1.422 32.914 31.823 -0.551 0.000 0.990 1165 V HN 0.925 nan 8.190 nan 0.000 0.444 1166 D N 4.123 124.317 120.400 -0.343 0.000 2.479 1166 D HA 0.240 4.880 4.640 0.000 0.000 0.218 1166 D C 0.709 176.882 176.300 -0.212 0.000 1.131 1166 D CA -0.405 53.476 54.000 -0.198 0.000 0.916 1166 D CB 0.489 41.210 40.800 -0.131 0.000 1.022 1166 D HN 0.401 nan 8.370 nan 0.000 0.515 1167 F N 1.837 121.746 119.950 -0.067 0.000 2.583 1167 F HA -0.030 4.497 4.527 0.000 0.000 0.297 1167 F C 2.196 177.967 175.800 -0.049 0.000 1.131 1167 F CA 0.474 58.432 58.000 -0.070 0.000 1.467 1167 F CB 0.036 38.977 39.000 -0.099 0.000 1.097 1167 F HN 0.271 nan 8.300 nan 0.000 0.586 1168 R N -0.361 120.194 120.500 0.093 0.000 2.237 1168 R HA -0.119 4.221 4.340 0.000 0.000 0.219 1168 R C 2.473 178.800 176.300 0.044 0.000 1.080 1168 R CA 1.209 57.354 56.100 0.075 0.000 0.995 1168 R CB -0.504 29.850 30.300 0.090 0.000 0.875 1168 R HN 0.338 nan 8.270 nan 0.000 0.462 1169 S N 0.682 116.379 115.700 -0.005 0.000 2.402 1169 S HA -0.110 4.361 4.470 0.000 0.000 0.229 1169 S C 1.864 176.444 174.600 -0.032 0.000 1.021 1169 S CA 0.702 58.881 58.200 -0.035 0.000 0.974 1169 S CB -0.121 63.019 63.200 -0.100 0.000 0.800 1169 S HN 0.070 nan 8.310 nan 0.000 0.484 1170 L N 2.787 124.006 121.223 -0.008 0.000 1.970 1170 L HA 0.026 4.366 4.340 0.000 0.000 0.212 1170 L C -0.391 176.440 176.870 -0.065 0.000 1.071 1170 L CA 2.061 56.893 54.840 -0.013 0.000 0.751 1170 L CB -1.578 40.506 42.059 0.042 0.000 0.889 1170 L HN 0.294 nan 8.230 nan 0.000 0.432 1171 P HA -0.115 nan 4.420 nan 0.000 0.221 1171 P C 2.023 179.231 177.300 -0.153 0.000 1.150 1171 P CA 1.420 64.464 63.100 -0.095 0.000 0.800 1171 P CB 0.134 31.802 31.700 -0.052 0.000 0.787 1172 I N -0.430 120.071 120.570 -0.115 0.000 2.163 1172 I HA -0.200 3.970 4.170 0.000 0.000 0.240 1172 I C 2.750 178.584 176.117 -0.473 0.000 1.081 1172 I CA 1.543 62.741 61.300 -0.170 0.000 1.353 1172 I CB -0.658 37.378 38.000 0.059 0.000 1.054 1172 I HN -0.181 nan 8.210 nan 0.000 0.407 1173 M N 0.105 119.521 119.600 -0.308 0.000 2.279 1173 M HA -0.177 4.303 4.480 0.000 0.000 0.264 1173 M C 2.124 178.081 176.300 -0.572 0.000 1.062 1173 M CA 1.218 56.276 55.300 -0.402 0.000 1.099 1173 M CB -0.417 32.149 32.600 -0.057 0.000 1.394 1173 M HN 0.003 nan 8.290 nan 0.000 0.426 1174 K N 1.143 121.312 120.400 -0.385 0.000 2.360 1174 K HA -0.142 4.178 4.320 0.000 0.000 0.201 1174 K C 1.652 178.026 176.600 -0.377 0.000 1.046 1174 K CA 1.426 57.538 56.287 -0.292 0.000 0.945 1174 K CB -0.195 32.190 32.500 -0.192 0.000 0.750 1174 K HN 0.416 nan 8.250 nan 0.000 0.464 1175 Q N -1.320 118.090 119.800 -0.651 0.000 2.226 1175 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 1175 Q C 0.634 176.455 176.000 -0.299 0.000 0.975 1175 Q CA 1.733 57.205 55.803 -0.552 0.000 0.866 1175 Q CB -0.058 28.196 28.738 -0.806 0.000 0.915 1175 Q HN 0.650 nan 8.270 nan 0.000 0.440 1176 W N -2.708 118.594 121.300 0.004 0.000 2.534 1176 W HA 0.698 5.358 4.660 -0.000 0.000 0.339 1176 W C -0.136 176.367 176.519 -0.027 0.000 0.961 1176 W CA -0.170 57.172 57.345 -0.005 0.000 1.545 1176 W CB 0.283 29.747 29.460 0.007 0.000 1.104 1176 W HN -0.114 nan 8.180 nan 0.000 0.538 1177 A N 0.653 123.500 122.820 0.045 0.000 2.586 1177 A HA 0.574 4.894 4.320 0.000 0.000 0.291 1177 A C -0.988 176.557 177.584 -0.065 0.000 1.062 1177 A CA -1.221 50.824 52.037 0.013 0.000 0.666 1177 A CB 0.941 19.995 19.000 0.090 0.000 1.281 1177 A HN 0.019 nan 8.150 nan 0.000 0.421 1178 K N 0.236 120.563 120.400 -0.122 0.000 2.295 1178 K HA 0.511 4.832 4.320 0.000 0.000 0.270 1178 K C -0.784 175.835 176.600 0.031 0.000 1.011 1178 K CA -0.173 56.069 56.287 -0.076 0.000 0.953 1178 K CB 1.133 33.542 32.500 -0.151 0.000 0.956 1178 K HN 0.385 nan 8.250 nan 0.000 0.477 1179 V N 4.342 124.281 119.914 0.041 0.000 2.555 1179 V HA 0.353 4.473 4.120 0.000 0.000 0.302 1179 V C -0.297 175.834 176.094 0.061 0.000 1.038 1179 V CA -0.919 61.411 62.300 0.050 0.000 0.887 1179 V CB 1.538 33.362 31.823 0.001 0.000 0.991 1179 V HN 0.568 nan 8.190 nan 0.000 0.434 1180 I N 4.000 124.603 120.570 0.056 0.000 2.474 1180 I HA 0.370 4.540 4.170 0.000 0.000 0.294 1180 I C -0.792 175.360 176.117 0.058 0.000 1.005 1180 I CA -0.842 60.469 61.300 0.018 0.000 1.113 1180 I CB 1.660 39.640 38.000 -0.033 0.000 1.289 1180 I HN 0.682 nan 8.210 nan 0.000 0.436 1181 Y N 5.148 125.449 120.300 0.003 0.000 2.335 1181 Y HA 0.301 4.851 4.550 0.000 0.000 0.339 1181 Y C 0.064 175.999 175.900 0.058 0.000 0.987 1181 Y CA -0.736 57.382 58.100 0.029 0.000 1.140 1181 Y CB 0.765 39.292 38.460 0.111 0.000 1.173 1181 Y HN 0.500 nan 8.280 nan 0.000 0.486 1182 D N 5.305 125.260 120.400 -0.741 0.000 2.393 1182 D HA 0.216 4.856 4.640 0.000 0.000 0.232 1182 D C 0.602 176.418 176.300 -0.806 0.000 1.192 1182 D CA 0.325 54.003 54.000 -0.538 0.000 0.882 1182 D CB 1.251 41.730 40.800 -0.534 0.000 1.038 1182 D HN 0.818 nan 8.370 nan 0.000 0.499 1183 A N 3.128 125.690 122.820 -0.430 0.000 2.066 1183 A HA -0.076 4.244 4.320 0.000 0.000 0.218 1183 A C 1.919 179.472 177.584 -0.051 0.000 1.157 1183 A CA 1.132 53.078 52.037 -0.151 0.000 0.670 1183 A CB 0.021 19.127 19.000 0.177 0.000 0.804 1183 A HN 0.559 nan 8.150 nan 0.000 0.453 1184 T N -1.018 113.477 114.554 -0.098 0.000 2.837 1184 T HA -0.014 4.336 4.350 0.000 0.000 0.248 1184 T C 1.655 176.217 174.700 -0.229 0.000 1.033 1184 T CA 1.564 63.562 62.100 -0.171 0.000 1.150 1184 T CB -0.416 68.277 68.868 -0.291 0.000 0.865 1184 T HN 0.713 nan 8.240 nan 0.000 0.425 1185 H N 0.835 119.865 119.070 -0.068 0.000 2.524 1185 H HA 0.195 4.751 4.556 0.000 0.000 0.282 1185 H C 2.350 177.613 175.328 -0.108 0.000 1.016 1185 H CA 0.793 56.779 56.048 -0.103 0.000 1.270 1185 H CB 0.008 29.655 29.762 -0.191 0.000 1.394 1185 H HN 0.173 nan 8.280 nan 0.000 0.568 1186 S N 0.216 115.886 115.700 -0.050 0.000 2.481 1186 S HA -0.083 4.387 4.470 0.000 0.000 0.231 1186 S C 1.964 176.582 174.600 0.030 0.000 0.996 1186 S CA 1.048 59.226 58.200 -0.038 0.000 0.942 1186 S CB 0.027 63.197 63.200 -0.050 0.000 0.768 1186 S HN 0.478 nan 8.310 nan 0.000 0.520 1187 V N -1.192 118.760 119.914 0.063 0.000 3.578 1187 V HA 0.303 4.423 4.120 0.000 0.000 0.290 1187 V C 0.215 176.370 176.094 0.102 0.000 1.376 1187 V CA -0.334 62.032 62.300 0.110 0.000 1.083 1187 V CB -0.449 31.489 31.823 0.192 0.000 0.911 1187 V HN 0.226 nan 8.190 nan 0.000 0.433 1188 Q N 1.214 121.058 119.800 0.074 0.000 2.373 1188 Q HA 0.542 4.882 4.340 0.000 0.000 0.255 1188 Q C -0.814 175.237 176.000 0.085 0.000 0.980 1188 Q CA -0.106 55.745 55.803 0.080 0.000 0.882 1188 Q CB 1.786 30.576 28.738 0.086 0.000 1.249 1188 Q HN 0.508 nan 8.270 nan 0.000 0.438 1189 L N 4.541 125.819 121.223 0.091 0.000 2.272 1189 L HA 0.357 4.697 4.340 0.000 0.000 0.284 1189 L C -2.150 174.777 176.870 0.095 0.000 1.045 1189 L CA -2.219 52.678 54.840 0.096 0.000 0.842 1189 L CB 0.572 42.689 42.059 0.097 0.000 1.224 1189 L HN 0.324 nan 8.230 nan 0.000 0.430 1190 P HA 0.179 nan 4.420 nan 0.000 0.265 1190 P C 0.507 177.868 177.300 0.101 0.000 1.193 1190 P CA 0.467 63.636 63.100 0.114 0.000 0.765 1190 P CB 0.773 32.558 31.700 0.141 0.000 0.823 1199 G N -1.010 108.093 108.800 0.505 0.000 2.751 1199 G HA2 0.431 4.391 3.960 0.000 0.000 0.142 1199 G HA3 0.431 4.391 3.960 0.000 0.000 0.142 1199 G C 0.735 175.839 174.900 0.340 0.000 1.783 1199 G CA 1.469 46.778 45.100 0.349 0.000 1.018 1199 G HN 0.673 nan 8.290 nan 0.000 0.474 1200 M N -2.954 116.789 119.600 0.239 0.000 2.183 1200 M HA 0.272 4.752 4.480 0.000 0.000 0.239 1200 M C 2.101 178.478 176.300 0.127 0.000 2.194 1200 M CA -0.371 55.051 55.300 0.203 0.000 1.129 1200 M CB 0.117 32.785 32.600 0.112 0.000 1.897 1200 M HN 0.272 nan 8.290 nan 0.000 0.656 1201 R N 1.644 122.165 120.500 0.035 0.000 2.133 1201 R HA -0.196 4.144 4.340 0.000 0.000 0.247 1201 R C 1.773 178.053 176.300 -0.033 0.000 1.151 1201 R CA 2.462 58.569 56.100 0.011 0.000 0.971 1201 R CB -0.274 30.021 30.300 -0.009 0.000 0.866 1201 R HN 0.588 nan 8.270 nan 0.000 0.447 1202 E N -0.685 119.405 120.200 -0.184 0.000 2.333 1202 E HA -0.200 4.150 4.350 0.000 0.000 0.198 1202 E C 0.964 177.364 176.600 -0.333 0.000 1.007 1202 E CA 1.087 57.294 56.400 -0.321 0.000 0.845 1202 E CB -0.207 29.165 29.700 -0.547 0.000 0.766 1202 E HN 0.508 nan 8.360 nan 0.000 0.507 1203 F N 0.377 120.376 119.950 0.083 0.000 2.721 1203 F HA 0.302 4.829 4.527 0.001 0.000 0.301 1203 F C 1.902 177.786 175.800 0.140 0.000 1.096 1203 F CA -0.499 57.557 58.000 0.094 0.000 1.308 1203 F CB 0.149 39.197 39.000 0.080 0.000 1.086 1203 F HN -0.097 nan 8.300 nan 0.000 0.587 1204 I N 0.102 120.838 120.570 0.276 0.000 2.099 1204 I HA -0.365 3.805 4.170 0.000 0.000 0.239 1204 I C 2.474 178.801 176.117 0.349 0.000 1.066 1204 I CA 1.881 63.342 61.300 0.269 0.000 1.324 1204 I CB -0.461 37.640 38.000 0.169 0.000 1.037 1204 I HN 0.187 nan 8.210 nan 0.000 0.401 1205 F N 2.455 122.472 119.950 0.112 0.000 2.102 1205 F HA -0.158 4.369 4.527 0.000 0.000 0.298 1205 F C -0.300 175.554 175.800 0.090 0.000 1.105 1205 F CA 1.088 59.141 58.000 0.089 0.000 1.239 1205 F CB -1.027 38.002 39.000 0.048 0.000 0.991 1205 F HN 0.028 nan 8.300 nan 0.000 0.474 1206 P HA -0.189 nan 4.420 nan 0.000 0.216 1206 P C 1.835 179.153 177.300 0.031 0.000 1.153 1206 P CA 1.562 64.645 63.100 -0.028 0.000 0.848 1206 P CB -0.270 31.458 31.700 0.047 0.000 0.787 1207 L N -1.047 120.277 121.223 0.168 0.000 2.141 1207 L HA -0.080 4.261 4.340 0.000 0.000 0.209 1207 L C 2.729 179.642 176.870 0.072 0.000 1.094 1207 L CA 0.932 55.878 54.840 0.176 0.000 0.763 1207 L CB -0.678 41.601 42.059 0.367 0.000 0.908 1207 L HN -0.094 nan 8.230 nan 0.000 0.437 1208 I N -0.143 120.568 120.570 0.234 0.000 2.315 1208 I HA -0.260 3.910 4.170 0.000 0.000 0.248 1208 I C 2.767 178.933 176.117 0.082 0.000 1.117 1208 I CA 1.064 62.512 61.300 0.248 0.000 1.404 1208 I CB -0.028 38.218 38.000 0.409 0.000 1.071 1208 I HN 0.221 nan 8.210 nan 0.000 0.419 1209 R N 0.639 121.160 120.500 0.035 0.000 2.081 1209 R HA -0.136 4.205 4.340 0.000 0.000 0.235 1209 R C 2.353 178.549 176.300 -0.173 0.000 1.131 1209 R CA 1.406 57.466 56.100 -0.067 0.000 0.960 1209 R CB -0.539 29.652 30.300 -0.181 0.000 0.856 1209 R HN 0.412 nan 8.270 nan 0.000 0.436 1210 A N 1.597 124.235 122.820 -0.304 0.000 1.902 1210 A HA -0.132 4.189 4.320 0.000 0.000 0.217 1210 A C 2.438 179.654 177.584 -0.613 0.000 1.181 1210 A CA 1.720 53.411 52.037 -0.575 0.000 0.623 1210 A CB -0.658 17.758 19.000 -0.972 0.000 0.818 1210 A HN 0.391 nan 8.150 nan 0.000 0.443 1211 A N -0.029 122.501 122.820 -0.483 0.000 1.883 1211 A HA -0.088 4.232 4.320 0.000 0.000 0.217 1211 A C 2.296 179.842 177.584 -0.064 0.000 1.186 1211 A CA 2.558 54.466 52.037 -0.216 0.000 0.624 1211 A CB -1.322 17.490 19.000 -0.312 0.000 0.822 1211 A HN 1.172 nan 8.150 nan 0.000 0.444 1212 V N -2.882 117.028 119.914 -0.008 0.000 2.809 1212 V HA 0.134 4.254 4.120 0.000 0.000 0.256 1212 V C 2.399 178.555 176.094 0.103 0.000 1.080 1212 V CA 1.497 63.840 62.300 0.072 0.000 1.102 1212 V CB -1.231 30.617 31.823 0.042 0.000 0.705 1212 V HN 0.508 nan 8.190 nan 0.000 0.475 1213 A N 0.506 123.331 122.820 0.008 0.000 1.929 1213 A HA 0.020 4.341 4.320 0.000 0.000 0.216 1213 A C 2.319 179.967 177.584 0.105 0.000 1.176 1213 A CA 1.804 53.870 52.037 0.050 0.000 0.628 1213 A CB -0.608 18.347 19.000 -0.075 0.000 0.816 1213 A HN 0.393 nan 8.150 nan 0.000 0.444 1214 V N -0.746 119.142 119.914 -0.043 0.000 2.323 1214 V HA 0.254 4.374 4.120 0.000 0.000 0.244 1214 V C 1.332 177.341 176.094 -0.143 0.000 1.041 1214 V CA 1.432 63.701 62.300 -0.052 0.000 1.025 1214 V CB -1.195 30.580 31.823 -0.081 0.000 0.656 1214 V HN 1.243 nan 8.190 nan 0.000 0.451 1215 G N -0.522 108.125 108.800 -0.256 0.000 3.400 1215 G HA2 0.126 4.086 3.960 0.000 0.000 0.679 1215 G HA3 0.126 4.086 3.960 0.000 0.000 0.679 1215 G C -0.797 173.919 174.900 -0.306 0.000 1.239 1215 G CA -0.663 44.011 45.100 -0.711 0.000 1.049 1215 G HN 1.040 nan 8.290 nan 0.000 0.539 1216 C N 0.209 119.438 119.300 -0.119 0.000 3.323 1216 C HA 0.866 5.326 4.460 0.000 0.000 0.324 1216 C C 0.484 175.534 174.990 0.099 0.000 1.428 1216 C CA -0.516 58.511 59.018 0.015 0.000 1.368 1216 C CB 1.835 29.637 27.740 0.104 0.000 1.731 1216 C HN 0.663 nan 8.230 nan 0.000 0.455 1217 D N 0.324 120.729 120.400 0.008 0.000 2.349 1217 D HA 0.403 5.043 4.640 0.000 0.000 0.214 1217 D C 0.727 176.757 176.300 -0.450 0.000 1.063 1217 D CA 1.156 55.128 54.000 -0.047 0.000 0.847 1217 D CB 0.996 41.810 40.800 0.023 0.000 0.933 1217 D HN 1.095 nan 8.370 nan 0.000 0.513 1218 G N 0.271 108.693 108.800 -0.630 0.000 2.368 1218 G HA2 0.398 4.358 3.960 0.000 0.000 0.293 1218 G HA3 0.398 4.358 3.960 0.000 0.000 0.293 1218 G C -1.464 173.181 174.900 -0.425 0.000 1.467 1218 G CA -0.497 43.978 45.100 -1.043 0.000 0.804 1218 G HN 0.043 nan 8.290 nan 0.000 0.535 1219 V N -2.023 117.713 119.914 -0.297 0.000 2.914 1219 V HA 0.909 5.029 4.120 0.000 0.000 0.314 1219 V C -1.126 174.988 176.094 0.034 0.000 1.084 1219 V CA -1.251 61.079 62.300 0.049 0.000 0.963 1219 V CB 1.883 33.848 31.823 0.237 0.000 1.025 1219 V HN 1.338 nan 8.190 nan 0.000 0.432 1220 F N 4.396 124.280 119.950 -0.109 0.000 2.467 1220 F HA 0.907 5.435 4.527 0.000 0.000 0.336 1220 F C -0.614 175.115 175.800 -0.120 0.000 1.123 1220 F CA -1.217 56.704 58.000 -0.131 0.000 0.964 1220 F CB 1.944 40.854 39.000 -0.150 0.000 1.136 1220 F HN 0.640 nan 8.300 nan 0.000 0.447 1221 M N 5.599 125.005 119.600 -0.323 0.000 2.277 1221 M HA 0.284 4.764 4.480 0.000 0.000 0.282 1221 M C -1.202 174.885 176.300 -0.355 0.000 1.074 1221 M CA -0.533 54.647 55.300 -0.200 0.000 0.954 1221 M CB 2.617 35.158 32.600 -0.098 0.000 1.672 1221 M HN 0.531 nan 8.290 nan 0.000 0.471 1222 E N 1.605 121.659 120.200 -0.242 0.000 2.259 1222 E HA 0.420 4.770 4.350 0.000 0.000 0.281 1222 E C -0.536 175.988 176.600 -0.126 0.000 1.027 1222 E CA -0.185 56.086 56.400 -0.214 0.000 0.838 1222 E CB 1.936 31.562 29.700 -0.124 0.000 1.066 1222 E HN 0.460 nan 8.360 nan 0.000 0.401 1223 T N 2.242 116.729 114.554 -0.113 0.000 2.900 1223 T HA 0.260 4.610 4.350 0.000 0.000 0.295 1223 T C -1.651 173.066 174.700 0.029 0.000 1.044 1223 T CA -0.637 61.436 62.100 -0.045 0.000 0.995 1223 T CB 1.216 70.043 68.868 -0.068 0.000 1.072 1223 T HN 0.456 nan 8.240 nan 0.000 0.473 1224 H N 3.358 122.396 119.070 -0.053 0.000 2.974 1224 H HA 0.362 4.918 4.556 0.000 0.000 0.366 1224 H C -2.479 172.836 175.328 -0.022 0.000 1.155 1224 H CA -1.681 54.348 56.048 -0.031 0.000 1.186 1224 H CB 2.628 32.374 29.762 -0.026 0.000 1.799 1224 H HN 0.323 nan 8.280 nan 0.000 0.541 1225 P HA -0.124 nan 4.420 nan 0.000 0.216 1225 P C -0.676 176.743 177.300 0.198 0.000 1.154 1225 P CA 1.605 64.757 63.100 0.087 0.000 0.865 1225 P CB 0.387 32.076 31.700 -0.018 0.000 0.789 1226 E N -2.578 117.883 120.200 0.435 0.000 2.914 1226 E HA 0.158 4.508 4.350 0.000 0.000 0.246 1226 E C -2.238 174.310 176.600 -0.086 0.000 1.146 1226 E CA -1.690 54.801 56.400 0.153 0.000 0.803 1226 E CB 1.182 30.947 29.700 0.108 0.000 1.409 1226 E HN 0.054 nan 8.360 nan 0.000 0.392 1227 P HA -0.309 nan 4.420 nan 0.000 0.217 1227 P C 1.461 178.615 177.300 -0.243 0.000 1.158 1227 P CA 1.392 64.348 63.100 -0.240 0.000 0.887 1227 P CB 0.228 31.873 31.700 -0.091 0.000 0.792 1228 E N 0.576 120.694 120.200 -0.137 0.000 2.396 1228 E HA -0.206 4.144 4.350 0.000 0.000 0.200 1228 E C 1.039 177.569 176.600 -0.117 0.000 1.023 1228 E CA 1.486 57.825 56.400 -0.101 0.000 0.857 1228 E CB -0.759 28.907 29.700 -0.056 0.000 0.775 1228 E HN 0.321 nan 8.360 nan 0.000 0.525 1229 K N 0.204 120.502 120.400 -0.171 0.000 2.358 1229 K HA 0.346 4.666 4.320 0.000 0.000 0.200 1229 K C 0.541 177.016 176.600 -0.207 0.000 1.030 1229 K CA 0.271 56.477 56.287 -0.136 0.000 1.097 1229 K CB 0.919 33.388 32.500 -0.053 0.000 0.862 1229 K HN 0.121 nan 8.250 nan 0.000 0.534 1230 A N 1.136 123.715 122.820 -0.403 0.000 2.483 1230 A HA 0.078 4.398 4.320 0.000 0.000 0.238 1230 A C 0.946 178.434 177.584 -0.161 0.000 1.070 1230 A CA 0.032 51.848 52.037 -0.368 0.000 0.770 1230 A CB 0.114 18.848 19.000 -0.443 0.000 1.008 1230 A HN 0.275 nan 8.150 nan 0.000 0.497 1231 L N 1.199 122.340 121.223 -0.136 0.000 2.558 1231 L HA 0.107 4.447 4.340 0.000 0.000 0.225 1231 L C 0.741 177.631 176.870 0.034 0.000 1.128 1231 L CA 0.890 55.640 54.840 -0.149 0.000 0.868 1231 L CB -0.537 41.177 42.059 -0.575 0.000 1.006 1231 L HN 0.808 nan 8.230 nan 0.000 0.454 1232 S N -2.626 113.104 115.700 0.051 0.000 2.543 1232 S HA 0.322 4.793 4.470 0.000 0.000 0.273 1232 S C -0.490 174.144 174.600 0.057 0.000 1.152 1232 S CA -0.813 57.445 58.200 0.096 0.000 0.910 1232 S CB 1.845 65.148 63.200 0.172 0.000 1.105 1232 S HN 0.156 nan 8.310 nan 0.000 0.465 1233 D N 0.714 121.146 120.400 0.053 0.000 2.837 1233 D HA -0.180 4.460 4.640 0.000 0.000 0.230 1233 D C 1.281 177.573 176.300 -0.013 0.000 1.152 1233 D CA 1.183 55.203 54.000 0.033 0.000 0.736 1233 D CB -1.383 39.446 40.800 0.048 0.000 1.084 1233 D HN 0.930 nan 8.370 nan 0.000 0.429 1234 A N -0.421 122.379 122.820 -0.034 0.000 1.986 1234 A HA -0.223 4.098 4.320 0.000 0.000 0.220 1234 A C 2.352 179.903 177.584 -0.055 0.000 1.171 1234 A CA 2.161 54.151 52.037 -0.080 0.000 0.640 1234 A CB -0.247 18.704 19.000 -0.082 0.000 0.811 1234 A HN 0.350 nan 8.150 nan 0.000 0.451 1235 S N -0.660 115.026 115.700 -0.023 0.000 2.402 1235 S HA -0.101 4.370 4.470 0.000 0.000 0.229 1235 S C 1.898 176.493 174.600 -0.008 0.000 1.021 1235 S CA 1.775 59.969 58.200 -0.010 0.000 0.974 1235 S CB -0.364 62.843 63.200 0.012 0.000 0.800 1235 S HN 0.904 nan 8.310 nan 0.000 0.484 1236 T N -0.914 113.632 114.554 -0.013 0.000 3.023 1236 T HA 0.227 4.577 4.350 0.000 0.000 0.253 1236 T C 0.381 175.057 174.700 -0.039 0.000 1.038 1236 T CA -0.291 61.798 62.100 -0.019 0.000 0.962 1236 T CB -0.027 68.825 68.868 -0.027 0.000 1.018 1236 T HN 0.175 nan 8.240 nan 0.000 0.521 1237 Q N 1.320 121.095 119.800 -0.043 0.000 2.313 1237 Q HA 0.356 4.696 4.340 0.000 0.000 0.266 1237 Q C -0.692 175.292 176.000 -0.026 0.000 0.989 1237 Q CA -0.455 55.325 55.803 -0.038 0.000 0.890 1237 Q CB 1.245 29.969 28.738 -0.024 0.000 1.200 1237 Q HN 0.329 nan 8.270 nan 0.000 0.396 1238 L N 5.455 126.661 121.223 -0.027 0.000 2.380 1238 L HA 0.243 4.583 4.340 0.000 0.000 0.273 1238 L C -2.341 174.525 176.870 -0.008 0.000 1.138 1238 L CA -1.400 53.425 54.840 -0.025 0.000 0.832 1238 L CB 0.623 42.657 42.059 -0.041 0.000 1.124 1238 L HN 0.385 nan 8.230 nan 0.000 0.454 1239 P HA -0.026 nan 4.420 nan 0.000 0.267 1239 P C 0.349 177.648 177.300 -0.001 0.000 1.205 1239 P CA -0.196 62.908 63.100 0.007 0.000 0.765 1239 P CB 0.684 32.382 31.700 -0.003 0.000 0.828 1240 L N 4.727 125.956 121.223 0.011 0.000 2.043 1240 L HA -0.243 4.098 4.340 0.000 0.000 0.212 1240 L C 2.031 178.892 176.870 -0.015 0.000 1.075 1240 L CA 2.522 57.357 54.840 -0.009 0.000 0.752 1240 L CB -1.541 40.509 42.059 -0.015 0.000 0.891 1240 L HN 0.395 nan 8.230 nan 0.000 0.432 1241 S N -1.841 113.853 115.700 -0.011 0.000 2.469 1241 S HA -0.237 4.233 4.470 0.000 0.000 0.238 1241 S C 1.772 176.362 174.600 -0.017 0.000 0.998 1241 S CA 1.213 59.406 58.200 -0.012 0.000 0.957 1241 S CB -0.568 62.627 63.200 -0.008 0.000 0.764 1241 S HN 0.706 nan 8.310 nan 0.000 0.514 1242 Q N -0.253 119.529 119.800 -0.030 0.000 2.424 1242 Q HA 0.280 4.620 4.340 0.000 0.000 0.204 1242 Q C 1.782 177.739 176.000 -0.071 0.000 0.933 1242 Q CA 0.061 55.830 55.803 -0.057 0.000 0.929 1242 Q CB -0.142 28.551 28.738 -0.075 0.000 1.037 1242 Q HN 0.447 nan 8.270 nan 0.000 0.511 1243 L N 1.522 122.722 121.223 -0.038 0.000 1.989 1243 L HA -0.252 4.088 4.340 0.000 0.000 0.211 1243 L C 2.219 179.101 176.870 0.020 0.000 1.071 1243 L CA 2.104 56.933 54.840 -0.019 0.000 0.749 1243 L CB -0.459 41.605 42.059 0.008 0.000 0.890 1243 L HN 0.234 nan 8.230 nan 0.000 0.431 1244 E N -1.093 119.152 120.200 0.076 0.000 2.070 1244 E HA -0.237 4.114 4.350 0.000 0.000 0.197 1244 E C 2.083 178.763 176.600 0.135 0.000 1.004 1244 E CA 1.468 57.985 56.400 0.195 0.000 0.805 1244 E CB -0.611 29.189 29.700 0.167 0.000 0.744 1244 E HN 0.595 nan 8.360 nan 0.000 0.451 1245 G N 1.333 110.152 108.800 0.032 0.000 2.418 1245 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 1245 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 1245 G C 1.563 176.390 174.900 -0.122 0.000 1.158 1245 G CA 0.936 46.025 45.100 -0.018 0.000 0.771 1245 G HN 0.243 nan 8.290 nan 0.000 0.545 1246 I N 1.008 121.437 120.570 -0.235 0.000 2.179 1246 I HA -0.107 4.063 4.170 0.000 0.000 0.242 1246 I C 2.813 178.825 176.117 -0.176 0.000 1.088 1246 I CA 0.981 62.061 61.300 -0.366 0.000 1.357 1246 I CB -0.956 36.843 38.000 -0.336 0.000 1.051 1246 I HN 0.191 nan 8.210 nan 0.000 0.409 1247 I N 0.664 121.137 120.570 -0.162 0.000 2.226 1247 I HA -0.286 3.884 4.170 0.000 0.000 0.245 1247 I C 2.610 178.488 176.117 -0.398 0.000 1.100 1247 I CA 1.315 62.439 61.300 -0.294 0.000 1.374 1247 I CB -0.337 37.406 38.000 -0.429 0.000 1.057 1247 I HN 0.188 nan 8.210 nan 0.000 0.413 1248 E N 1.650 121.694 120.200 -0.259 0.000 2.058 1248 E HA -0.228 4.122 4.350 0.000 0.000 0.194 1248 E C 2.102 178.680 176.600 -0.036 0.000 0.997 1248 E CA 1.871 58.227 56.400 -0.075 0.000 0.801 1248 E CB -0.218 29.581 29.700 0.166 0.000 0.746 1248 E HN 0.409 nan 8.360 nan 0.000 0.450 1249 A N 1.258 124.086 122.820 0.012 0.000 1.902 1249 A HA -0.136 4.184 4.320 0.000 0.000 0.217 1249 A C 2.399 180.014 177.584 0.052 0.000 1.181 1249 A CA 1.796 53.894 52.037 0.102 0.000 0.623 1249 A CB -1.040 18.151 19.000 0.318 0.000 0.818 1249 A HN 0.563 nan 8.150 nan 0.000 0.443 1250 I N -2.929 117.643 120.570 0.003 0.000 2.546 1250 I HA -0.086 4.084 4.170 0.000 0.000 0.255 1250 I C 1.992 177.988 176.117 -0.202 0.000 1.163 1250 I CA 1.072 62.340 61.300 -0.053 0.000 1.457 1250 I CB -0.423 37.573 38.000 -0.007 0.000 1.092 1250 I HN 0.197 nan 8.210 nan 0.000 0.434 1251 L N 1.198 122.277 121.223 -0.239 0.000 2.093 1251 L HA -0.108 4.232 4.340 0.000 0.000 0.208 1251 L C 2.661 179.441 176.870 -0.151 0.000 1.085 1251 L CA 1.431 56.111 54.840 -0.266 0.000 0.755 1251 L CB -0.550 41.375 42.059 -0.224 0.000 0.904 1251 L HN 0.264 nan 8.230 nan 0.000 0.435 1252 E N 0.366 120.517 120.200 -0.082 0.000 2.072 1252 E HA -0.198 4.153 4.350 0.000 0.000 0.191 1252 E C 2.276 178.844 176.600 -0.054 0.000 0.985 1252 E CA 1.189 57.562 56.400 -0.045 0.000 0.801 1252 E CB -0.069 29.628 29.700 -0.006 0.000 0.750 1252 E HN 0.463 nan 8.360 nan 0.000 0.452 1253 I N 0.797 121.336 120.570 -0.051 0.000 2.252 1253 I HA -0.248 3.923 4.170 0.000 0.000 0.245 1253 I C 2.713 178.798 176.117 -0.054 0.000 1.102 1253 I CA 0.881 62.155 61.300 -0.043 0.000 1.385 1253 I CB -0.217 37.765 38.000 -0.030 0.000 1.064 1253 I HN 0.032 nan 8.210 nan 0.000 0.414 1254 R N 1.217 121.663 120.500 -0.089 0.000 2.083 1254 R HA -0.272 4.069 4.340 0.000 0.000 0.237 1254 R C 2.236 178.457 176.300 -0.131 0.000 1.137 1254 R CA 2.147 58.201 56.100 -0.077 0.000 0.951 1254 R CB -0.186 29.970 30.300 -0.241 0.000 0.851 1254 R HN 0.222 nan 8.270 nan 0.000 0.434 1255 E N 0.071 120.191 120.200 -0.133 0.000 2.038 1255 E HA -0.167 4.183 4.350 0.000 0.000 0.195 1255 E C 1.840 178.348 176.600 -0.153 0.000 1.000 1255 E CA 1.631 57.951 56.400 -0.134 0.000 0.803 1255 E CB -0.437 29.208 29.700 -0.091 0.000 0.750 1255 E HN 0.216 nan 8.360 nan 0.000 0.448 1256 V N -0.042 119.808 119.914 -0.106 0.000 2.515 1256 V HA -0.103 4.017 4.120 0.000 0.000 0.250 1256 V C 2.006 178.053 176.094 -0.077 0.000 1.058 1256 V CA 2.014 64.268 62.300 -0.077 0.000 1.064 1256 V CB -0.381 31.425 31.823 -0.029 0.000 0.675 1256 V HN 0.446 nan 8.190 nan 0.000 0.461 1257 A N -0.040 122.713 122.820 -0.111 0.000 2.021 1257 A HA -0.069 4.251 4.320 0.000 0.000 0.216 1257 A C 2.479 179.750 177.584 -0.520 0.000 1.163 1257 A CA 1.546 53.525 52.037 -0.098 0.000 0.676 1257 A CB -0.710 18.296 19.000 0.009 0.000 0.818 1257 A HN 0.815 nan 8.150 nan 0.000 0.453 1258 S N 1.867 117.073 115.700 -0.824 0.000 2.389 1258 S HA -0.342 4.128 4.470 0.000 0.000 0.231 1258 S C 1.864 176.007 174.600 -0.762 0.000 1.052 1258 S CA 1.867 59.339 58.200 -1.214 0.000 1.053 1258 S CB -0.726 62.130 63.200 -0.573 0.000 0.886 1258 S HN 0.797 nan 8.310 nan 0.000 0.456 1259 K N 0.379 120.418 120.400 -0.601 0.000 2.442 1259 K HA -0.089 4.231 4.320 0.000 0.000 0.198 1259 K C 1.060 177.313 176.600 -0.579 0.000 1.044 1259 K CA 1.303 57.243 56.287 -0.579 0.000 0.948 1259 K CB -0.525 31.562 32.500 -0.689 0.000 0.762 1259 K HN 0.625 nan 8.250 nan 0.000 0.472 1260 Y N 0.097 120.286 120.300 -0.185 0.000 2.458 1260 Y HA 0.194 4.744 4.550 0.000 0.000 0.256 1260 Y C 0.002 175.950 175.900 0.079 0.000 1.159 1260 Y CA -1.053 57.014 58.100 -0.054 0.000 1.261 1260 Y CB 0.122 38.555 38.460 -0.046 0.000 1.119 1260 Y HN -0.081 nan 8.280 nan 0.000 0.524 1261 Y N 2.244 122.585 120.300 0.069 0.000 2.632 1261 Y HA 0.013 4.563 4.550 0.000 0.000 0.329 1261 Y C 0.517 176.438 175.900 0.034 0.000 1.174 1261 Y CA -0.823 57.304 58.100 0.046 0.000 1.469 1261 Y CB 0.415 38.889 38.460 0.023 0.000 1.242 1261 Y HN 0.095 nan 8.280 nan 0.000 0.540 1262 E N 1.599 121.910 120.200 0.184 0.000 2.390 1262 E HA 0.099 4.449 4.350 0.000 0.000 0.261 1262 E C -0.405 176.234 176.600 0.065 0.000 1.076 1262 E CA -0.046 56.412 56.400 0.097 0.000 0.905 1262 E CB 0.555 30.290 29.700 0.059 0.000 0.984 1262 E HN 0.394 nan 8.360 nan 0.000 0.427 1263 T N 3.000 117.580 114.554 0.044 0.000 2.780 1263 T HA 0.350 4.700 4.350 0.000 0.000 0.294 1263 T C 0.698 175.400 174.700 0.002 0.000 0.949 1263 T CA -0.568 61.547 62.100 0.025 0.000 1.074 1263 T CB -0.041 68.841 68.868 0.024 0.000 0.910 1263 T HN 0.340 nan 8.240 nan 0.000 0.501 1264 I N 0.000 120.560 120.570 -0.016 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 -0.041 0.000 1.566 1264 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494