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 1lrq_1_A DATA FIRST_RESID 1002 DATA SEQUENCE EKFLVIAGPC AIESEELLLK VGEEIKRLSE KFKEVEFVFK SSFDKANRSS DATA SEQUENCE IHSFRGHGLE YGVKALRKVK EEFGLKITTD IHESWQAEPV AEVADIIQIP DATA SEQUENCE AFLCRQTDLL LAAAKTGRAV NVKKGQFLAP WDTKNVVEKL KFGGAKEIYL DATA SEQUENCE TERGTTFGYN NLVVDFRSLP IMKQWAKVIY DATGSVQLPG GLGDKSGGMR DATA SEQUENCE EFIFPLIRAA VAVGCDGVFM ETHPEPEKAL SDASTQLPLS QLEGIIEAIL DATA SEQUENCE EIREVASKYY ETI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1002 E HA 0.000 nan 4.350 nan 0.000 0.291 1002 E C 0.000 176.675 176.600 0.124 0.000 1.382 1002 E CA 0.000 56.458 56.400 0.096 0.000 0.976 1002 E CB 0.000 29.757 29.700 0.095 0.000 0.812 1003 K N 3.001 123.467 120.400 0.110 0.000 2.472 1003 K HA 0.131 4.451 4.320 0.000 0.000 0.280 1003 K C -0.564 176.128 176.600 0.153 0.000 1.028 1003 K CA -0.051 56.310 56.287 0.123 0.000 1.045 1003 K CB 0.209 32.764 32.500 0.092 0.000 0.902 1003 K HN 0.476 nan 8.250 nan 0.000 0.478 1004 F N 5.145 125.093 119.950 -0.004 0.000 2.443 1004 F HA 0.162 4.689 4.527 0.000 0.000 0.353 1004 F C -0.257 175.486 175.800 -0.096 0.000 1.101 1004 F CA -0.751 57.229 58.000 -0.032 0.000 1.226 1004 F CB 0.536 39.508 39.000 -0.048 0.000 1.140 1004 F HN 0.400 nan 8.300 nan 0.000 0.557 1005 L N 6.623 127.478 121.223 -0.613 0.000 2.289 1005 L HA 0.517 4.858 4.340 0.000 0.000 0.285 1005 L C -1.140 175.351 176.870 -0.632 0.000 1.049 1005 L CA -0.355 54.182 54.840 -0.504 0.000 0.804 1005 L CB 1.401 43.227 42.059 -0.387 0.000 1.195 1005 L HN 0.381 nan 8.230 nan 0.000 0.428 1006 V N 6.873 126.484 119.914 -0.505 0.000 2.409 1006 V HA 0.419 4.539 4.120 0.000 0.000 0.290 1006 V C -0.096 175.819 176.094 -0.298 0.000 1.017 1006 V CA -0.447 61.591 62.300 -0.438 0.000 0.841 1006 V CB 1.444 32.893 31.823 -0.622 0.000 1.003 1006 V HN 0.547 nan 8.190 nan 0.000 0.426 1007 I N 4.615 125.029 120.570 -0.261 0.000 2.321 1007 I HA 0.803 4.973 4.170 0.000 0.000 0.291 1007 I C 0.329 176.184 176.117 -0.436 0.000 0.998 1007 I CA -0.098 61.030 61.300 -0.287 0.000 1.227 1007 I CB 1.486 39.342 38.000 -0.239 0.000 1.368 1007 I HN 0.695 nan 8.210 nan 0.000 0.466 1008 A N 4.598 127.195 122.820 -0.372 0.000 2.594 1008 A HA 0.989 5.309 4.320 0.000 0.000 0.295 1008 A C -0.481 176.782 177.584 -0.535 0.000 1.071 1008 A CA -0.268 51.517 52.037 -0.419 0.000 0.685 1008 A CB 1.995 20.887 19.000 -0.180 0.000 1.285 1008 A HN 0.916 nan 8.150 nan 0.000 0.405 1009 G N 0.042 108.514 108.800 -0.547 0.000 2.321 1009 G HA2 0.543 4.503 3.960 0.000 0.000 0.298 1009 G HA3 0.543 4.503 3.960 0.000 0.000 0.298 1009 G C -3.577 171.085 174.900 -0.397 0.000 1.385 1009 G CA -0.285 44.385 45.100 -0.716 0.000 0.856 1009 G HN 0.706 nan 8.290 nan 0.000 0.584 1010 P HA 0.211 nan 4.420 nan 0.000 0.275 1010 P C 1.355 178.635 177.300 -0.034 0.000 1.227 1010 P CA -0.011 63.051 63.100 -0.064 0.000 0.781 1010 P CB 1.618 33.318 31.700 0.001 0.000 0.906 1011 C N 3.248 122.570 119.300 0.035 0.000 2.367 1011 C HA -0.034 4.426 4.460 0.000 0.000 0.276 1011 C C 1.279 176.321 174.990 0.087 0.000 1.195 1011 C CA 1.768 60.817 59.018 0.052 0.000 1.756 1011 C CB -1.386 26.397 27.740 0.073 0.000 2.046 1011 C HN 0.702 nan 8.230 nan 0.000 0.453 1012 A N -0.654 122.259 122.820 0.154 0.000 2.356 1012 A HA 0.709 5.029 4.320 0.000 0.000 0.323 1012 A C -0.390 177.363 177.584 0.282 0.000 1.119 1012 A CA -0.602 51.572 52.037 0.229 0.000 0.790 1012 A CB 0.486 19.702 19.000 0.361 0.000 1.273 1012 A HN 0.448 nan 8.150 nan 0.000 0.452 1013 I N 2.256 123.030 120.570 0.339 0.000 2.270 1013 I HA 0.029 4.199 4.170 0.000 0.000 0.300 1013 I C 0.945 177.371 176.117 0.514 0.000 1.186 1013 I CA 0.283 61.822 61.300 0.397 0.000 1.431 1013 I CB -0.146 38.118 38.000 0.440 0.000 1.485 1013 I HN 0.876 nan 8.210 nan 0.000 0.650 1014 E N 2.615 123.041 120.200 0.377 0.000 2.153 1014 E HA -0.113 4.237 4.350 0.000 0.000 0.194 1014 E C 0.419 177.241 176.600 0.371 0.000 0.988 1014 E CA 0.842 57.421 56.400 0.297 0.000 0.811 1014 E CB 0.198 29.939 29.700 0.068 0.000 0.746 1014 E HN 0.734 nan 8.360 nan 0.000 0.466 1015 S N -1.853 114.031 115.700 0.306 0.000 2.597 1015 S HA 0.093 4.564 4.470 0.000 0.000 0.274 1015 S C 0.151 174.903 174.600 0.253 0.000 1.132 1015 S CA -0.871 57.481 58.200 0.253 0.000 0.835 1015 S CB 1.331 64.606 63.200 0.125 0.000 1.092 1015 S HN 0.086 nan 8.310 nan 0.000 0.457 1016 E N 0.714 121.056 120.200 0.236 0.000 2.204 1016 E HA -0.190 4.160 4.350 0.000 0.000 0.195 1016 E C 1.587 178.228 176.600 0.068 0.000 0.990 1016 E CA 1.470 57.920 56.400 0.084 0.000 0.821 1016 E CB -0.098 29.573 29.700 -0.047 0.000 0.750 1016 E HN 0.745 nan 8.360 nan 0.000 0.477 1017 E N 0.224 120.468 120.200 0.074 0.000 2.077 1017 E HA -0.221 4.129 4.350 0.000 0.000 0.193 1017 E C 2.189 178.819 176.600 0.050 0.000 0.989 1017 E CA 1.042 57.472 56.400 0.051 0.000 0.800 1017 E CB -0.124 29.601 29.700 0.042 0.000 0.746 1017 E HN 0.296 nan 8.360 nan 0.000 0.452 1018 L N 0.654 121.911 121.223 0.057 0.000 2.046 1018 L HA -0.163 4.177 4.340 0.000 0.000 0.208 1018 L C 2.135 179.044 176.870 0.065 0.000 1.077 1018 L CA 1.440 56.293 54.840 0.021 0.000 0.747 1018 L CB -0.542 41.523 42.059 0.009 0.000 0.896 1018 L HN 0.202 nan 8.230 nan 0.000 0.432 1019 L N -0.733 120.568 121.223 0.131 0.000 2.042 1019 L HA -0.213 4.127 4.340 0.000 0.000 0.210 1019 L C 2.446 179.360 176.870 0.073 0.000 1.076 1019 L CA 1.808 56.766 54.840 0.196 0.000 0.749 1019 L CB -0.874 41.282 42.059 0.162 0.000 0.893 1019 L HN 0.267 nan 8.230 nan 0.000 0.432 1020 L N -1.033 120.233 121.223 0.072 0.000 2.141 1020 L HA -0.228 4.112 4.340 0.000 0.000 0.209 1020 L C 2.569 179.504 176.870 0.109 0.000 1.094 1020 L CA 1.149 56.088 54.840 0.165 0.000 0.763 1020 L CB -0.540 41.602 42.059 0.138 0.000 0.908 1020 L HN 0.295 nan 8.230 nan 0.000 0.437 1021 K N 0.264 120.694 120.400 0.049 0.000 2.026 1021 K HA -0.143 4.178 4.320 0.000 0.000 0.208 1021 K C 1.994 178.567 176.600 -0.045 0.000 1.048 1021 K CA 1.387 57.675 56.287 0.002 0.000 0.929 1021 K CB 0.070 32.565 32.500 -0.009 0.000 0.713 1021 K HN 0.074 nan 8.250 nan 0.000 0.439 1022 V N 0.561 120.476 119.914 0.002 0.000 2.427 1022 V HA -0.128 3.992 4.120 0.000 0.000 0.248 1022 V C 2.396 178.497 176.094 0.012 0.000 1.051 1022 V CA 1.999 64.322 62.300 0.040 0.000 1.048 1022 V CB -0.789 31.122 31.823 0.147 0.000 0.666 1022 V HN 0.588 nan 8.190 nan 0.000 0.456 1023 G N -0.523 108.229 108.800 -0.081 0.000 2.442 1023 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 1023 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 1023 G C 1.516 175.732 174.900 -1.140 0.000 1.141 1023 G CA 0.990 45.772 45.100 -0.531 0.000 0.763 1023 G HN 0.577 nan 8.290 nan 0.000 0.554 1024 E N 0.117 119.683 120.200 -1.057 0.000 2.077 1024 E HA -0.187 4.163 4.350 0.000 0.000 0.193 1024 E C 2.298 178.618 176.600 -0.467 0.000 0.989 1024 E CA 1.399 57.275 56.400 -0.874 0.000 0.800 1024 E CB -0.093 29.454 29.700 -0.254 0.000 0.746 1024 E HN 0.425 nan 8.360 nan 0.000 0.452 1025 E N 0.737 120.756 120.200 -0.302 0.000 2.072 1025 E HA -0.131 4.219 4.350 0.000 0.000 0.191 1025 E C 1.921 178.380 176.600 -0.235 0.000 0.985 1025 E CA 1.180 57.461 56.400 -0.198 0.000 0.801 1025 E CB -0.248 29.382 29.700 -0.117 0.000 0.750 1025 E HN 0.398 nan 8.360 nan 0.000 0.452 1026 I N 0.290 120.707 120.570 -0.254 0.000 2.286 1026 I HA -0.232 3.938 4.170 0.000 0.000 0.248 1026 I C 2.262 178.115 176.117 -0.440 0.000 1.115 1026 I CA 1.159 62.279 61.300 -0.300 0.000 1.392 1026 I CB -0.289 37.657 38.000 -0.090 0.000 1.065 1026 I HN 0.087 nan 8.210 nan 0.000 0.418 1027 K N 1.600 121.761 120.400 -0.398 0.000 2.057 1027 K HA -0.199 4.122 4.320 0.000 0.000 0.207 1027 K C 2.208 178.658 176.600 -0.249 0.000 1.049 1027 K CA 1.510 57.619 56.287 -0.297 0.000 0.931 1027 K CB -0.319 32.012 32.500 -0.281 0.000 0.714 1027 K HN 0.084 nan 8.250 nan 0.000 0.440 1028 R N 0.096 120.451 120.500 -0.242 0.000 2.081 1028 R HA -0.067 4.273 4.340 0.000 0.000 0.235 1028 R C 2.184 178.354 176.300 -0.217 0.000 1.131 1028 R CA 1.690 57.681 56.100 -0.182 0.000 0.960 1028 R CB -0.324 29.886 30.300 -0.149 0.000 0.856 1028 R HN 0.249 nan 8.270 nan 0.000 0.436 1029 L N 0.672 121.730 121.223 -0.274 0.000 2.141 1029 L HA -0.123 4.217 4.340 0.000 0.000 0.209 1029 L C 2.604 179.300 176.870 -0.290 0.000 1.094 1029 L CA 1.412 56.113 54.840 -0.232 0.000 0.763 1029 L CB -0.468 41.519 42.059 -0.121 0.000 0.908 1029 L HN 0.369 nan 8.230 nan 0.000 0.437 1030 S N -0.980 114.379 115.700 -0.568 0.000 2.423 1030 S HA -0.135 4.335 4.470 0.000 0.000 0.231 1030 S C 1.740 176.334 174.600 -0.011 0.000 1.014 1030 S CA 0.732 58.766 58.200 -0.276 0.000 0.965 1030 S CB -0.162 62.897 63.200 -0.236 0.000 0.785 1030 S HN 0.371 nan 8.310 nan 0.000 0.495 1031 E N 1.508 121.654 120.200 -0.091 0.000 2.158 1031 E HA 0.045 4.395 4.350 0.000 0.000 0.191 1031 E C 1.917 178.469 176.600 -0.081 0.000 0.982 1031 E CA 0.735 57.101 56.400 -0.056 0.000 0.823 1031 E CB -0.189 29.469 29.700 -0.070 0.000 0.766 1031 E HN 0.737 nan 8.360 nan 0.000 0.468 1032 K N -0.040 120.249 120.400 -0.185 0.000 2.029 1032 K HA 0.009 4.329 4.320 0.000 0.000 0.205 1032 K C 0.313 176.749 176.600 -0.274 0.000 1.042 1032 K CA 0.425 56.510 56.287 -0.337 0.000 0.949 1032 K CB 0.031 32.138 32.500 -0.656 0.000 0.740 1032 K HN -0.059 nan 8.250 nan 0.000 0.442 1033 F N 2.453 122.483 119.950 0.133 0.000 2.605 1033 F HA 0.215 4.743 4.527 0.000 0.000 0.352 1033 F C 0.924 176.855 175.800 0.218 0.000 1.236 1033 F CA -0.427 57.690 58.000 0.196 0.000 1.267 1033 F CB 0.674 39.860 39.000 0.310 0.000 1.632 1033 F HN -0.048 nan 8.300 nan 0.000 0.639 1034 K N 1.030 121.579 120.400 0.249 0.000 2.362 1034 K HA -0.133 4.187 4.320 0.000 0.000 0.200 1034 K C 1.863 178.577 176.600 0.190 0.000 1.046 1034 K CA 0.868 57.272 56.287 0.194 0.000 0.952 1034 K CB 0.049 32.617 32.500 0.113 0.000 0.753 1034 K HN 0.528 nan 8.250 nan 0.000 0.466 1035 E N 0.778 121.099 120.200 0.200 0.000 2.502 1035 E HA -0.020 4.331 4.350 0.000 0.000 0.194 1035 E C -0.003 176.691 176.600 0.157 0.000 1.062 1035 E CA 0.255 56.748 56.400 0.154 0.000 0.867 1035 E CB 0.164 29.941 29.700 0.128 0.000 0.888 1035 E HN -0.094 nan 8.360 nan 0.000 0.510 1036 V N 1.475 121.501 119.914 0.187 0.000 2.581 1036 V HA 0.225 4.345 4.120 0.000 0.000 0.303 1036 V C -0.180 175.937 176.094 0.039 0.000 1.041 1036 V CA -0.845 61.491 62.300 0.060 0.000 0.907 1036 V CB 1.805 33.552 31.823 -0.127 0.000 0.994 1036 V HN 0.156 nan 8.190 nan 0.000 0.442 1037 E N 3.267 123.425 120.200 -0.069 0.000 2.081 1037 E HA 0.403 4.753 4.350 0.000 0.000 0.276 1037 E C -1.507 175.020 176.600 -0.121 0.000 0.950 1037 E CA -0.450 55.949 56.400 -0.002 0.000 0.776 1037 E CB 0.679 30.381 29.700 0.004 0.000 1.094 1037 E HN 0.498 nan 8.360 nan 0.000 0.402 1038 F N 2.952 122.926 119.950 0.041 0.000 2.385 1038 F HA 0.337 4.864 4.527 0.000 0.000 0.336 1038 F C -0.009 175.801 175.800 0.017 0.000 1.100 1038 F CA -0.535 57.478 58.000 0.022 0.000 1.116 1038 F CB 1.529 40.560 39.000 0.051 0.000 1.166 1038 F HN 0.138 nan 8.300 nan 0.000 0.511 1039 V N 4.338 124.342 119.914 0.149 0.000 2.525 1039 V HA 0.213 4.333 4.120 0.000 0.000 0.299 1039 V C -0.803 175.351 176.094 0.099 0.000 1.034 1039 V CA -1.027 61.333 62.300 0.100 0.000 0.863 1039 V CB 1.578 33.395 31.823 -0.011 0.000 0.999 1039 V HN 0.546 nan 8.190 nan 0.000 0.423 1040 F N 5.780 125.743 119.950 0.022 0.000 2.467 1040 F HA 0.508 5.035 4.527 0.000 0.000 0.362 1040 F C 0.312 176.098 175.800 -0.023 0.000 1.090 1040 F CA 0.287 58.283 58.000 -0.005 0.000 1.202 1040 F CB 0.505 39.514 39.000 0.015 0.000 1.113 1040 F HN 0.387 nan 8.300 nan 0.000 0.541 1041 K N 4.690 124.732 120.400 -0.598 0.000 2.259 1041 K HA 0.602 4.922 4.320 0.000 0.000 0.252 1041 K C -1.616 174.734 176.600 -0.417 0.000 0.936 1041 K CA -0.455 55.612 56.287 -0.367 0.000 0.810 1041 K CB 1.822 34.094 32.500 -0.380 0.000 1.143 1041 K HN 0.684 nan 8.250 nan 0.000 0.427 1042 S N 1.235 116.885 115.700 -0.082 0.000 2.579 1042 S HA 0.280 4.750 4.470 0.000 0.000 0.290 1042 S C -1.729 172.932 174.600 0.101 0.000 1.123 1042 S CA -0.540 57.672 58.200 0.021 0.000 0.894 1042 S CB 0.978 64.268 63.200 0.150 0.000 1.095 1042 S HN 0.507 nan 8.310 nan 0.000 0.450 1043 S N 3.546 119.289 115.700 0.071 0.000 2.475 1043 S HA 0.346 4.816 4.470 0.000 0.000 0.281 1043 S C 0.871 175.499 174.600 0.045 0.000 1.198 1043 S CA -0.576 57.615 58.200 -0.015 0.000 1.063 1043 S CB 0.206 63.370 63.200 -0.061 0.000 0.972 1043 S HN 0.682 nan 8.310 nan 0.000 0.486 1044 F N 0.601 120.648 119.950 0.160 0.000 2.661 1044 F HA 0.416 4.943 4.527 0.000 0.000 0.298 1044 F C 0.400 176.260 175.800 0.099 0.000 1.137 1044 F CA -0.312 57.787 58.000 0.166 0.000 1.454 1044 F CB -0.074 39.021 39.000 0.158 0.000 1.103 1044 F HN 0.432 nan 8.300 nan 0.000 0.577 1045 D N 0.152 120.342 120.400 -0.349 0.000 2.937 1045 D HA 0.233 4.873 4.640 0.000 0.000 0.215 1045 D C -1.501 174.586 176.300 -0.355 0.000 1.274 1045 D CA -0.616 53.223 54.000 -0.269 0.000 0.869 1045 D CB 1.262 41.975 40.800 -0.145 0.000 1.675 1045 D HN -0.179 nan 8.370 nan 0.000 0.538 1046 K N 2.842 123.067 120.400 -0.292 0.000 2.290 1046 K HA 0.530 4.850 4.320 0.000 0.000 0.250 1046 K C 0.317 176.741 176.600 -0.294 0.000 1.092 1046 K CA -0.383 55.760 56.287 -0.239 0.000 1.006 1046 K CB 0.971 33.396 32.500 -0.126 0.000 1.549 1046 K HN 0.446 nan 8.250 nan 0.000 0.436 1047 A N 2.589 125.117 122.820 -0.486 0.000 2.238 1047 A HA -0.073 4.247 4.320 0.000 0.000 0.208 1047 A C 0.900 178.381 177.584 -0.172 0.000 1.177 1047 A CA 0.557 52.354 52.037 -0.400 0.000 0.804 1047 A CB -0.615 17.969 19.000 -0.694 0.000 0.823 1047 A HN 0.803 nan 8.150 nan 0.000 0.482 1048 N N -1.414 117.228 118.700 -0.096 0.000 2.451 1048 N HA 0.132 4.872 4.740 0.000 0.000 0.271 1048 N C -0.311 175.232 175.510 0.056 0.000 1.410 1048 N CA -0.762 52.313 53.050 0.041 0.000 0.884 1048 N CB 0.519 39.121 38.487 0.192 0.000 1.332 1048 N HN -0.069 nan 8.380 nan 0.000 0.498 1049 R N 0.568 121.067 120.500 -0.003 0.000 2.756 1049 R HA 0.078 4.419 4.340 0.000 0.000 0.264 1049 R C 0.937 177.255 176.300 0.030 0.000 1.026 1049 R CA 0.091 56.200 56.100 0.015 0.000 1.121 1049 R CB 0.523 30.819 30.300 -0.006 0.000 0.999 1049 R HN 0.209 nan 8.270 nan 0.000 0.449 1050 S N 0.257 115.983 115.700 0.042 0.000 2.371 1050 S HA -0.084 4.387 4.470 0.000 0.000 0.224 1050 S C 1.023 175.629 174.600 0.010 0.000 1.029 1050 S CA 0.947 59.169 58.200 0.035 0.000 0.978 1050 S CB 0.057 63.284 63.200 0.045 0.000 0.833 1050 S HN 0.637 nan 8.310 nan 0.000 0.466 1051 S N 0.092 115.800 115.700 0.013 0.000 2.525 1051 S HA 0.387 4.857 4.470 0.000 0.000 0.290 1051 S C 0.683 175.246 174.600 -0.060 0.000 1.152 1051 S CA -0.698 57.500 58.200 -0.003 0.000 1.072 1051 S CB 0.970 64.207 63.200 0.061 0.000 1.027 1051 S HN 0.156 nan 8.310 nan 0.000 0.500 1052 I N 3.915 124.381 120.570 -0.173 0.000 2.756 1052 I HA -0.001 4.170 4.170 0.000 0.000 0.262 1052 I C 1.240 177.194 176.117 -0.272 0.000 1.225 1052 I CA 1.729 62.877 61.300 -0.253 0.000 1.472 1052 I CB -0.400 37.388 38.000 -0.355 0.000 1.094 1052 I HN 0.833 nan 8.210 nan 0.000 0.454 1053 H N -1.373 117.701 119.070 0.007 0.000 2.539 1053 H HA 0.306 4.862 4.556 0.000 0.000 0.269 1053 H C 1.114 176.460 175.328 0.031 0.000 0.980 1053 H CA 0.005 56.062 56.048 0.016 0.000 1.152 1053 H CB 0.059 29.831 29.762 0.017 0.000 1.407 1053 H HN 0.156 nan 8.280 nan 0.000 0.564 1054 S N 0.509 116.272 115.700 0.105 0.000 2.632 1054 S HA 0.083 4.553 4.470 0.000 0.000 0.267 1054 S C -0.204 174.462 174.600 0.110 0.000 1.276 1054 S CA -0.774 57.493 58.200 0.110 0.000 0.998 1054 S CB 0.630 63.879 63.200 0.081 0.000 0.953 1054 S HN 0.242 nan 8.310 nan 0.000 0.547 1055 F N 1.812 121.758 119.950 -0.008 0.000 2.578 1055 F HA 0.172 4.699 4.527 0.000 0.000 0.376 1055 F C 1.302 177.070 175.800 -0.052 0.000 1.085 1055 F CA 0.337 58.315 58.000 -0.036 0.000 1.260 1055 F CB 0.406 39.386 39.000 -0.032 0.000 1.095 1055 F HN 0.558 nan 8.300 nan 0.000 0.573 1056 R N 2.925 122.922 120.500 -0.838 0.000 2.167 1056 R HA 0.466 4.806 4.340 0.000 0.000 0.195 1056 R C 0.460 176.201 176.300 -0.933 0.000 1.027 1056 R CA 0.181 55.887 56.100 -0.657 0.000 1.114 1056 R CB 0.364 30.438 30.300 -0.377 0.000 1.075 1056 R HN 0.889 nan 8.270 nan 0.000 0.538 1057 G N -0.798 107.195 108.800 -1.345 0.000 2.356 1057 G HA2 -0.035 3.925 3.960 0.000 0.000 0.288 1057 G HA3 -0.035 3.925 3.960 0.000 0.000 0.288 1057 G C -1.241 173.274 174.900 -0.642 0.000 1.302 1057 G CA -0.856 43.695 45.100 -0.914 0.000 0.887 1057 G HN 0.314 nan 8.290 nan 0.000 0.521 1058 H N 0.091 119.134 119.070 -0.045 0.000 2.505 1058 H HA 0.517 5.074 4.556 0.000 0.000 0.286 1058 H C 1.108 176.457 175.328 0.035 0.000 1.072 1058 H CA 0.880 56.873 56.048 -0.093 0.000 1.141 1058 H CB 0.611 30.110 29.762 -0.438 0.000 1.550 1058 H HN 1.696 nan 8.280 nan 0.000 0.547 1059 G N 0.382 109.290 108.800 0.181 0.000 2.690 1059 G HA2 -0.225 3.735 3.960 0.000 0.000 0.686 1059 G HA3 -0.225 3.735 3.960 0.000 0.000 0.686 1059 G C 0.334 175.386 174.900 0.254 0.000 1.277 1059 G CA -0.281 44.951 45.100 0.220 0.000 0.799 1059 G HN 0.231 nan 8.290 nan 0.000 0.613 1060 L N 0.844 122.128 121.223 0.102 0.000 2.017 1060 L HA -0.003 4.337 4.340 0.000 0.000 0.208 1060 L C 2.392 179.185 176.870 -0.127 0.000 1.073 1060 L CA 3.261 57.911 54.840 -0.316 0.000 0.745 1060 L CB -0.969 40.834 42.059 -0.427 0.000 0.894 1060 L HN 1.005 nan 8.230 nan 0.000 0.432 1061 E N -1.072 119.141 120.200 0.022 0.000 2.038 1061 E HA -0.335 4.015 4.350 0.000 0.000 0.195 1061 E C 2.244 178.903 176.600 0.097 0.000 1.000 1061 E CA 2.012 58.443 56.400 0.052 0.000 0.803 1061 E CB -0.482 29.269 29.700 0.084 0.000 0.750 1061 E HN 0.567 nan 8.360 nan 0.000 0.448 1062 Y N 0.409 120.744 120.300 0.057 0.000 2.145 1062 Y HA -0.150 4.400 4.550 0.000 0.000 0.286 1062 Y C 2.114 178.075 175.900 0.102 0.000 1.145 1062 Y CA 2.108 60.258 58.100 0.082 0.000 1.148 1062 Y CB -0.708 37.829 38.460 0.129 0.000 0.981 1062 Y HN 0.130 nan 8.280 nan 0.000 0.507 1063 G N -0.399 108.608 108.800 0.346 0.000 2.446 1063 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 1063 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 1063 G C 1.676 176.652 174.900 0.126 0.000 1.168 1063 G CA 1.571 46.855 45.100 0.307 0.000 0.771 1063 G HN 0.368 nan 8.290 nan 0.000 0.551 1064 V N 0.995 120.929 119.914 0.034 0.000 2.343 1064 V HA -0.183 3.937 4.120 0.000 0.000 0.247 1064 V C 2.666 178.744 176.094 -0.026 0.000 1.051 1064 V CA 2.307 64.605 62.300 -0.003 0.000 1.036 1064 V CB -0.445 31.343 31.823 -0.059 0.000 0.654 1064 V HN 0.478 nan 8.190 nan 0.000 0.451 1065 K N 0.381 120.739 120.400 -0.069 0.000 2.057 1065 K HA -0.167 4.153 4.320 0.000 0.000 0.207 1065 K C 2.172 178.681 176.600 -0.151 0.000 1.049 1065 K CA 1.563 57.780 56.287 -0.116 0.000 0.931 1065 K CB -0.303 32.103 32.500 -0.157 0.000 0.714 1065 K HN 0.425 nan 8.250 nan 0.000 0.440 1066 A N 1.216 123.918 122.820 -0.198 0.000 1.898 1066 A HA -0.076 4.244 4.320 0.000 0.000 0.216 1066 A C 2.095 179.644 177.584 -0.059 0.000 1.181 1066 A CA 1.101 53.038 52.037 -0.166 0.000 0.620 1066 A CB -0.505 18.402 19.000 -0.156 0.000 0.819 1066 A HN 0.312 nan 8.150 nan 0.000 0.442 1067 L N -1.091 120.137 121.223 0.009 0.000 2.093 1067 L HA -0.135 4.205 4.340 0.000 0.000 0.208 1067 L C 2.758 179.619 176.870 -0.015 0.000 1.085 1067 L CA 1.604 56.469 54.840 0.042 0.000 0.755 1067 L CB -0.424 41.709 42.059 0.124 0.000 0.904 1067 L HN 0.465 nan 8.230 nan 0.000 0.435 1068 R N 0.668 121.151 120.500 -0.028 0.000 2.120 1068 R HA -0.218 4.122 4.340 0.000 0.000 0.234 1068 R C 2.303 178.559 176.300 -0.074 0.000 1.123 1068 R CA 1.413 57.488 56.100 -0.041 0.000 0.975 1068 R CB 0.014 30.289 30.300 -0.041 0.000 0.866 1068 R HN 0.024 nan 8.270 nan 0.000 0.446 1069 K N 0.191 120.532 120.400 -0.098 0.000 2.057 1069 K HA -0.061 4.260 4.320 0.000 0.000 0.207 1069 K C 1.759 178.262 176.600 -0.162 0.000 1.049 1069 K CA 1.538 57.746 56.287 -0.131 0.000 0.931 1069 K CB -0.326 32.094 32.500 -0.134 0.000 0.714 1069 K HN 0.071 nan 8.250 nan 0.000 0.440 1070 V N 1.272 121.099 119.914 -0.145 0.000 2.295 1070 V HA -0.238 3.882 4.120 0.000 0.000 0.246 1070 V C 2.467 178.516 176.094 -0.074 0.000 1.049 1070 V CA 2.208 64.426 62.300 -0.137 0.000 1.024 1070 V CB -0.516 31.063 31.823 -0.407 0.000 0.648 1070 V HN 0.461 nan 8.190 nan 0.000 0.447 1071 K N 0.165 120.524 120.400 -0.069 0.000 2.057 1071 K HA -0.259 4.061 4.320 0.000 0.000 0.207 1071 K C 2.218 178.789 176.600 -0.049 0.000 1.049 1071 K CA 2.064 58.337 56.287 -0.023 0.000 0.931 1071 K CB -0.150 32.348 32.500 -0.003 0.000 0.714 1071 K HN 0.610 nan 8.250 nan 0.000 0.440 1072 E N 0.480 120.624 120.200 -0.093 0.000 2.047 1072 E HA -0.231 4.119 4.350 0.000 0.000 0.191 1072 E C 1.936 178.426 176.600 -0.183 0.000 0.987 1072 E CA 1.241 57.573 56.400 -0.113 0.000 0.799 1072 E CB 0.034 29.667 29.700 -0.113 0.000 0.752 1072 E HN 0.420 nan 8.360 nan 0.000 0.449 1073 E N -1.092 118.917 120.200 -0.319 0.000 2.072 1073 E HA -0.123 4.227 4.350 0.000 0.000 0.190 1073 E C 1.215 177.431 176.600 -0.640 0.000 0.982 1073 E CA 0.978 57.034 56.400 -0.574 0.000 0.803 1073 E CB 0.071 29.225 29.700 -0.911 0.000 0.755 1073 E HN 0.287 nan 8.360 nan 0.000 0.453 1074 F N -1.017 118.876 119.950 -0.095 0.000 2.720 1074 F HA 0.359 4.886 4.527 0.000 0.000 0.301 1074 F C 1.325 177.091 175.800 -0.057 0.000 1.103 1074 F CA 0.413 58.363 58.000 -0.084 0.000 1.291 1074 F CB 0.960 39.892 39.000 -0.114 0.000 1.086 1074 F HN 0.100 nan 8.300 nan 0.000 0.592 1075 G N 1.765 110.610 108.800 0.075 0.000 2.221 1075 G HA2 -0.293 3.667 3.960 0.000 0.000 0.265 1075 G HA3 -0.293 3.667 3.960 0.000 0.000 0.265 1075 G C -0.098 174.853 174.900 0.085 0.000 1.041 1075 G CA -0.056 45.079 45.100 0.058 0.000 0.807 1075 G HN 0.293 nan 8.290 nan 0.000 0.502 1076 L N -0.485 120.799 121.223 0.102 0.000 2.343 1076 L HA 0.477 4.817 4.340 0.000 0.000 0.275 1076 L C 1.111 178.049 176.870 0.112 0.000 1.056 1076 L CA -0.972 53.937 54.840 0.116 0.000 0.804 1076 L CB 1.129 43.263 42.059 0.126 0.000 1.203 1076 L HN 0.028 nan 8.230 nan 0.000 0.440 1077 K N 2.250 122.727 120.400 0.127 0.000 2.319 1077 K HA 0.391 4.711 4.320 0.000 0.000 0.265 1077 K C -0.690 175.995 176.600 0.142 0.000 1.000 1077 K CA -0.302 56.053 56.287 0.112 0.000 0.943 1077 K CB 0.830 33.389 32.500 0.098 0.000 0.950 1077 K HN 0.302 nan 8.250 nan 0.000 0.485 1078 I N 0.958 121.602 120.570 0.124 0.000 2.646 1078 I HA 0.266 4.436 4.170 0.000 0.000 0.299 1078 I C 0.040 176.228 176.117 0.118 0.000 1.036 1078 I CA -0.395 60.998 61.300 0.156 0.000 1.074 1078 I CB 1.887 39.971 38.000 0.141 0.000 1.258 1078 I HN 0.568 nan 8.210 nan 0.000 0.430 1079 T N 3.094 117.722 114.554 0.122 0.000 2.933 1079 T HA 0.641 4.992 4.350 0.000 0.000 0.305 1079 T C -0.982 173.777 174.700 0.099 0.000 1.092 1079 T CA -0.215 61.936 62.100 0.085 0.000 1.008 1079 T CB 1.669 70.564 68.868 0.044 0.000 1.102 1079 T HN 0.845 nan 8.240 nan 0.000 0.469 1080 T N 2.293 116.905 114.554 0.095 0.000 2.821 1080 T HA 0.563 4.913 4.350 0.000 0.000 0.306 1080 T C -2.024 172.691 174.700 0.025 0.000 1.313 1080 T CA -0.710 61.447 62.100 0.095 0.000 1.012 1080 T CB 1.473 70.470 68.868 0.215 0.000 1.298 1080 T HN 0.789 nan 8.240 nan 0.000 0.502 1081 D N 2.328 122.675 120.400 -0.090 0.000 2.217 1081 D HA 0.556 5.197 4.640 0.000 0.000 0.248 1081 D C 0.278 176.304 176.300 -0.458 0.000 1.008 1081 D CA -0.697 53.164 54.000 -0.232 0.000 0.914 1081 D CB 0.924 41.582 40.800 -0.238 0.000 1.182 1081 D HN 0.787 nan 8.370 nan 0.000 0.451 1082 I N -2.534 117.753 120.570 -0.472 0.000 2.648 1082 I HA 0.429 4.599 4.170 0.000 0.000 0.304 1082 I C -0.080 175.579 176.117 -0.763 0.000 1.009 1082 I CA -0.858 60.141 61.300 -0.500 0.000 1.114 1082 I CB 2.167 40.042 38.000 -0.208 0.000 1.293 1082 I HN 0.329 nan 8.210 nan 0.000 0.449 1083 H N 1.728 120.755 119.070 -0.072 0.000 3.205 1083 H HA 0.444 5.000 4.556 0.000 0.000 0.252 1083 H C -0.357 174.952 175.328 -0.032 0.000 1.015 1083 H CA 0.012 56.032 56.048 -0.047 0.000 1.192 1083 H CB 1.136 30.878 29.762 -0.034 0.000 1.474 1083 H HN 0.655 nan 8.280 nan 0.000 0.484 1084 E N 0.113 120.286 120.200 -0.045 0.000 2.383 1084 E HA 0.275 4.625 4.350 0.000 0.000 0.275 1084 E C 0.145 176.651 176.600 -0.156 0.000 0.918 1084 E CA -0.416 55.969 56.400 -0.026 0.000 0.764 1084 E CB 2.739 32.522 29.700 0.138 0.000 1.252 1084 E HN -0.150 nan 8.360 nan 0.000 0.449 1085 S N 1.399 117.100 115.700 0.002 0.000 2.380 1085 S HA -0.178 4.292 4.470 0.000 0.000 0.229 1085 S C 1.546 176.156 174.600 0.016 0.000 1.043 1085 S CA 1.825 60.037 58.200 0.020 0.000 1.038 1085 S CB -0.259 62.997 63.200 0.094 0.000 0.872 1085 S HN 0.728 nan 8.310 nan 0.000 0.456 1086 W N 1.817 123.146 121.300 0.049 0.000 2.468 1086 W HA -0.073 4.587 4.660 0.000 0.000 0.262 1086 W C 1.116 177.658 176.519 0.039 0.000 1.241 1086 W CA 0.694 58.063 57.345 0.040 0.000 1.232 1086 W CB -0.805 28.677 29.460 0.036 0.000 1.124 1086 W HN 0.419 nan 8.180 nan 0.000 0.597 1087 Q N 0.813 120.163 119.800 -0.749 0.000 2.389 1087 Q HA 0.049 4.389 4.340 0.000 0.000 0.204 1087 Q C 2.660 178.506 176.000 -0.257 0.000 0.944 1087 Q CA 1.078 56.462 55.803 -0.699 0.000 0.908 1087 Q CB -0.222 28.037 28.738 -0.798 0.000 1.002 1087 Q HN 0.301 nan 8.270 nan 0.000 0.493 1088 A N 1.782 124.513 122.820 -0.150 0.000 1.883 1088 A HA -0.287 4.033 4.320 0.000 0.000 0.217 1088 A C 1.969 179.537 177.584 -0.025 0.000 1.186 1088 A CA 1.741 53.741 52.037 -0.063 0.000 0.624 1088 A CB -0.490 18.493 19.000 -0.028 0.000 0.822 1088 A HN 0.430 nan 8.150 nan 0.000 0.444 1089 E N -0.328 119.874 120.200 0.003 0.000 2.023 1089 E HA -0.166 4.184 4.350 0.000 0.000 0.196 1089 E C -0.469 176.138 176.600 0.013 0.000 1.003 1089 E CA 1.556 57.971 56.400 0.024 0.000 0.809 1089 E CB -0.624 29.109 29.700 0.055 0.000 0.755 1089 E HN 0.491 nan 8.360 nan 0.000 0.449 1090 P HA -0.128 nan 4.420 nan 0.000 0.216 1090 P C 1.641 178.917 177.300 -0.040 0.000 1.150 1090 P CA 1.067 64.162 63.100 -0.008 0.000 0.837 1090 P CB -0.020 31.682 31.700 0.003 0.000 0.786 1091 V N 0.922 120.797 119.914 -0.066 0.000 2.427 1091 V HA -0.177 3.943 4.120 0.000 0.000 0.248 1091 V C 2.785 178.881 176.094 0.004 0.000 1.051 1091 V CA 1.967 64.245 62.300 -0.038 0.000 1.048 1091 V CB -1.650 30.167 31.823 -0.010 0.000 0.666 1091 V HN 0.104 nan 8.190 nan 0.000 0.456 1092 A N -0.711 122.112 122.820 0.005 0.000 2.178 1092 A HA -0.207 4.113 4.320 0.000 0.000 0.218 1092 A C 2.099 179.694 177.584 0.019 0.000 1.157 1092 A CA 1.433 53.481 52.037 0.018 0.000 0.689 1092 A CB -0.439 18.571 19.000 0.017 0.000 0.787 1092 A HN 0.636 nan 8.150 nan 0.000 0.465 1093 E N -1.259 118.948 120.200 0.012 0.000 2.268 1093 E HA -0.053 4.297 4.350 0.000 0.000 0.195 1093 E C 1.585 178.194 176.600 0.014 0.000 0.995 1093 E CA 1.129 57.535 56.400 0.011 0.000 0.836 1093 E CB 0.099 29.802 29.700 0.004 0.000 0.763 1093 E HN 0.439 nan 8.360 nan 0.000 0.491 1094 V N -0.509 119.418 119.914 0.021 0.000 3.371 1094 V HA 0.324 4.444 4.120 0.000 0.000 0.246 1094 V C 0.037 176.160 176.094 0.049 0.000 1.303 1094 V CA 0.358 62.676 62.300 0.030 0.000 1.156 1094 V CB 0.890 32.730 31.823 0.028 0.000 0.929 1094 V HN 0.093 nan 8.190 nan 0.000 0.459 1095 A N 0.668 123.521 122.820 0.056 0.000 2.404 1095 A HA 0.284 4.604 4.320 0.000 0.000 0.273 1095 A C 0.791 178.411 177.584 0.061 0.000 1.144 1095 A CA 0.239 52.317 52.037 0.069 0.000 0.806 1095 A CB -0.028 19.017 19.000 0.075 0.000 1.080 1095 A HN 0.536 nan 8.150 nan 0.000 0.509 1096 D N 1.639 122.080 120.400 0.067 0.000 2.234 1096 D HA 0.055 4.696 4.640 0.000 0.000 0.205 1096 D C 0.149 176.492 176.300 0.072 0.000 0.962 1096 D CA 1.385 55.424 54.000 0.066 0.000 0.855 1096 D CB 0.276 41.117 40.800 0.069 0.000 0.951 1096 D HN 0.568 nan 8.370 nan 0.000 0.500 1097 I N 1.573 122.183 120.570 0.067 0.000 2.478 1097 I HA 0.271 4.441 4.170 0.000 0.000 0.287 1097 I C -0.461 175.690 176.117 0.057 0.000 1.042 1097 I CA -0.611 60.731 61.300 0.069 0.000 1.067 1097 I CB 2.687 40.708 38.000 0.034 0.000 1.233 1097 I HN -0.307 nan 8.210 nan 0.000 0.431 1098 I N 5.690 126.293 120.570 0.054 0.000 2.325 1098 I HA 0.226 4.396 4.170 0.000 0.000 0.291 1098 I C 0.134 176.260 176.117 0.014 0.000 1.019 1098 I CA -0.295 61.024 61.300 0.031 0.000 1.302 1098 I CB 1.322 39.334 38.000 0.020 0.000 1.401 1098 I HN 0.602 nan 8.210 nan 0.000 0.485 1099 Q N 6.559 126.353 119.800 -0.011 0.000 2.256 1099 Q HA 0.402 4.742 4.340 0.000 0.000 0.254 1099 Q C -1.135 174.812 176.000 -0.088 0.000 0.916 1099 Q CA -0.695 55.084 55.803 -0.041 0.000 0.932 1099 Q CB 1.359 30.078 28.738 -0.032 0.000 1.207 1099 Q HN 0.479 nan 8.270 nan 0.000 0.426 1100 I N 6.577 127.097 120.570 -0.083 0.000 2.330 1100 I HA 0.343 4.513 4.170 0.000 0.000 0.289 1100 I C -2.185 173.868 176.117 -0.106 0.000 1.001 1100 I CA -2.699 58.549 61.300 -0.087 0.000 1.193 1100 I CB 0.816 38.787 38.000 -0.048 0.000 1.345 1100 I HN 0.551 nan 8.210 nan 0.000 0.461 1101 P HA 0.043 nan 4.420 nan 0.000 0.267 1101 P C 0.675 177.909 177.300 -0.110 0.000 1.200 1101 P CA 0.119 63.153 63.100 -0.109 0.000 0.772 1101 P CB 0.868 32.559 31.700 -0.017 0.000 0.855 1102 A N 2.611 125.296 122.820 -0.225 0.000 1.892 1102 A HA -0.225 4.095 4.320 0.000 0.000 0.218 1102 A C 1.658 179.249 177.584 0.012 0.000 1.188 1102 A CA 1.783 53.686 52.037 -0.222 0.000 0.631 1102 A CB -1.617 17.158 19.000 -0.375 0.000 0.822 1102 A HN 0.511 nan 8.150 nan 0.000 0.447 1103 F N -0.327 119.677 119.950 0.091 0.000 2.365 1103 F HA 0.032 4.559 4.527 0.000 0.000 0.300 1103 F C 1.595 177.520 175.800 0.209 0.000 1.090 1103 F CA 0.418 58.557 58.000 0.231 0.000 1.408 1103 F CB -0.523 38.560 39.000 0.137 0.000 1.060 1103 F HN 0.102 nan 8.300 nan 0.000 0.534 1104 L N -0.515 120.879 121.223 0.285 0.000 2.667 1104 L HA 0.087 4.428 4.340 0.000 0.000 0.232 1104 L C 1.955 178.905 176.870 0.132 0.000 1.138 1104 L CA -0.052 54.898 54.840 0.182 0.000 0.921 1104 L CB -0.705 41.427 42.059 0.121 0.000 1.180 1104 L HN 0.244 nan 8.230 nan 0.000 0.487 1105 C N -1.271 118.114 119.300 0.142 0.000 2.430 1105 C HA -0.031 4.430 4.460 0.000 0.000 0.288 1105 C C 2.190 177.235 174.990 0.092 0.000 1.448 1105 C CA 0.065 59.126 59.018 0.073 0.000 1.784 1105 C CB -0.942 26.796 27.740 -0.003 0.000 1.776 1105 C HN 0.476 nan 8.230 nan 0.000 0.547 1106 R N -0.149 120.439 120.500 0.147 0.000 2.397 1106 R HA 0.147 4.487 4.340 0.000 0.000 0.241 1106 R C 0.100 176.432 176.300 0.053 0.000 0.914 1106 R CA -0.032 56.127 56.100 0.099 0.000 1.071 1106 R CB -0.009 30.370 30.300 0.131 0.000 1.116 1106 R HN 0.552 nan 8.270 nan 0.000 0.524 1107 Q N 1.291 121.125 119.800 0.057 0.000 2.381 1107 Q HA 0.066 4.406 4.340 0.000 0.000 0.243 1107 Q C 0.794 176.809 176.000 0.025 0.000 1.154 1107 Q CA 0.301 56.127 55.803 0.038 0.000 0.899 1107 Q CB 0.947 29.715 28.738 0.049 0.000 1.396 1107 Q HN 0.069 nan 8.270 nan 0.000 0.485 1108 T N 1.508 116.068 114.554 0.011 0.000 2.624 1108 T HA -0.195 4.155 4.350 0.000 0.000 0.268 1108 T C 0.937 175.648 174.700 0.018 0.000 1.041 1108 T CA 1.801 63.902 62.100 0.001 0.000 1.159 1108 T CB 0.068 68.924 68.868 -0.021 0.000 0.863 1108 T HN 0.483 nan 8.240 nan 0.000 0.434 1109 D N 0.602 121.018 120.400 0.026 0.000 2.144 1109 D HA -0.028 4.612 4.640 0.000 0.000 0.199 1109 D C 2.031 178.354 176.300 0.038 0.000 0.984 1109 D CA 0.523 54.547 54.000 0.039 0.000 0.834 1109 D CB -0.403 40.425 40.800 0.046 0.000 0.955 1109 D HN 0.194 nan 8.370 nan 0.000 0.465 1110 L N 0.509 121.750 121.223 0.030 0.000 2.056 1110 L HA -0.074 4.266 4.340 0.000 0.000 0.207 1110 L C 2.227 179.104 176.870 0.012 0.000 1.078 1110 L CA 1.219 56.068 54.840 0.015 0.000 0.749 1110 L CB -0.411 41.655 42.059 0.011 0.000 0.901 1110 L HN -0.012 nan 8.230 nan 0.000 0.433 1111 L N -1.606 119.628 121.223 0.019 0.000 2.046 1111 L HA -0.230 4.110 4.340 0.000 0.000 0.208 1111 L C 2.413 179.305 176.870 0.037 0.000 1.077 1111 L CA 0.694 55.548 54.840 0.023 0.000 0.747 1111 L CB -0.640 41.432 42.059 0.021 0.000 0.896 1111 L HN 0.269 nan 8.230 nan 0.000 0.432 1112 L N -0.080 121.172 121.223 0.049 0.000 2.046 1112 L HA -0.148 4.192 4.340 0.000 0.000 0.208 1112 L C 2.765 179.668 176.870 0.055 0.000 1.077 1112 L CA 2.004 56.887 54.840 0.071 0.000 0.747 1112 L CB -1.297 40.814 42.059 0.087 0.000 0.896 1112 L HN 0.177 nan 8.230 nan 0.000 0.432 1113 A N -0.850 121.995 122.820 0.042 0.000 1.902 1113 A HA -0.159 4.161 4.320 0.000 0.000 0.217 1113 A C 2.473 180.070 177.584 0.022 0.000 1.181 1113 A CA 1.888 53.944 52.037 0.033 0.000 0.623 1113 A CB -0.856 18.158 19.000 0.023 0.000 0.818 1113 A HN 0.405 nan 8.150 nan 0.000 0.443 1114 A N -0.279 122.550 122.820 0.015 0.000 1.898 1114 A HA 0.226 4.546 4.320 0.000 0.000 0.216 1114 A C 2.500 180.099 177.584 0.026 0.000 1.181 1114 A CA 1.906 53.951 52.037 0.013 0.000 0.620 1114 A CB -1.000 18.004 19.000 0.007 0.000 0.819 1114 A HN 1.061 nan 8.150 nan 0.000 0.442 1115 A N 1.002 123.843 122.820 0.034 0.000 1.933 1115 A HA -0.181 4.139 4.320 0.000 0.000 0.218 1115 A C 2.035 179.637 177.584 0.031 0.000 1.175 1115 A CA 1.882 53.941 52.037 0.037 0.000 0.628 1115 A CB -0.529 18.502 19.000 0.051 0.000 0.814 1115 A HN 0.713 nan 8.150 nan 0.000 0.444 1116 K N 0.050 120.469 120.400 0.031 0.000 2.486 1116 K HA -0.045 4.275 4.320 0.000 0.000 0.194 1116 K C 1.354 177.967 176.600 0.021 0.000 1.033 1116 K CA 1.443 57.744 56.287 0.023 0.000 1.004 1116 K CB -0.603 31.913 32.500 0.027 0.000 0.798 1116 K HN 0.451 nan 8.250 nan 0.000 0.495 1117 T N -3.032 111.535 114.554 0.023 0.000 3.055 1117 T HA 0.144 4.494 4.350 0.000 0.000 0.265 1117 T C 1.646 176.359 174.700 0.022 0.000 1.111 1117 T CA 0.605 62.719 62.100 0.022 0.000 1.118 1117 T CB -0.186 68.695 68.868 0.022 0.000 0.909 1117 T HN 0.481 nan 8.240 nan 0.000 0.501 1118 G N 1.404 110.217 108.800 0.022 0.000 2.176 1118 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 1118 G HA3 -0.227 3.733 3.960 0.000 0.000 0.253 1118 G C 0.291 175.209 174.900 0.030 0.000 0.979 1118 G CA -0.114 44.999 45.100 0.022 0.000 0.641 1118 G HN 0.610 nan 8.290 nan 0.000 0.530 1119 R N 0.654 121.176 120.500 0.035 0.000 2.577 1119 R HA 0.733 5.073 4.340 0.000 0.000 0.269 1119 R C 0.874 177.209 176.300 0.059 0.000 1.084 1119 R CA 0.186 56.315 56.100 0.047 0.000 1.163 1119 R CB 0.285 30.613 30.300 0.046 0.000 1.100 1119 R HN 0.674 nan 8.270 nan 0.000 0.547 1120 A N 0.900 123.771 122.820 0.085 0.000 2.386 1120 A HA 0.404 4.724 4.320 0.000 0.000 0.248 1120 A C -0.324 177.336 177.584 0.127 0.000 1.082 1120 A CA -0.325 51.786 52.037 0.124 0.000 0.789 1120 A CB 0.552 19.684 19.000 0.220 0.000 1.025 1120 A HN 0.339 nan 8.150 nan 0.000 0.490 1121 V N 2.276 122.275 119.914 0.142 0.000 2.531 1121 V HA 0.364 4.484 4.120 0.000 0.000 0.301 1121 V C -0.550 175.653 176.094 0.182 0.000 1.034 1121 V CA -0.802 61.569 62.300 0.118 0.000 0.865 1121 V CB 1.760 33.622 31.823 0.065 0.000 0.995 1121 V HN 0.929 nan 8.190 nan 0.000 0.424 1122 N N 3.779 122.560 118.700 0.134 0.000 2.443 1122 N HA 0.479 5.219 4.740 0.000 0.000 0.269 1122 N C -1.139 174.381 175.510 0.016 0.000 0.985 1122 N CA -0.276 52.846 53.050 0.120 0.000 0.921 1122 N CB 1.844 40.350 38.487 0.031 0.000 1.195 1122 N HN 0.381 nan 8.380 nan 0.000 0.492 1123 V N 4.332 124.253 119.914 0.012 0.000 2.383 1123 V HA 0.327 4.447 4.120 0.000 0.000 0.275 1123 V C 0.279 176.312 176.094 -0.101 0.000 1.036 1123 V CA -0.819 61.456 62.300 -0.041 0.000 0.889 1123 V CB 0.946 32.758 31.823 -0.019 0.000 0.985 1123 V HN 0.479 nan 8.190 nan 0.000 0.459 1124 K N 3.980 124.281 120.400 -0.164 0.000 2.379 1124 K HA 0.169 4.489 4.320 0.000 0.000 0.284 1124 K C 0.116 176.589 176.600 -0.211 0.000 1.044 1124 K CA -0.199 55.945 56.287 -0.239 0.000 0.974 1124 K CB 0.709 33.025 32.500 -0.307 0.000 0.962 1124 K HN 0.616 nan 8.250 nan 0.000 0.474 1125 K N 1.746 122.016 120.400 -0.217 0.000 2.412 1125 K HA 0.068 4.388 4.320 0.000 0.000 0.284 1125 K C 0.308 176.704 176.600 -0.341 0.000 1.046 1125 K CA -0.077 56.068 56.287 -0.237 0.000 0.999 1125 K CB 0.358 32.735 32.500 -0.204 0.000 0.941 1125 K HN 0.696 nan 8.250 nan 0.000 0.474 1126 G N 3.346 111.856 108.800 -0.484 0.000 2.391 1126 G HA2 -0.103 3.858 3.960 0.000 0.000 0.234 1126 G HA3 -0.103 3.858 3.960 0.000 0.000 0.234 1126 G C 0.189 174.626 174.900 -0.770 0.000 1.284 1126 G CA -0.406 44.188 45.100 -0.843 0.000 0.873 1126 G HN 0.815 nan 8.290 nan 0.000 0.549 1127 Q N 0.884 120.415 119.800 -0.448 0.000 2.439 1127 Q HA -0.061 4.279 4.340 0.000 0.000 0.211 1127 Q C 1.631 177.562 176.000 -0.114 0.000 0.978 1127 Q CA 1.387 57.085 55.803 -0.175 0.000 0.897 1127 Q CB -0.202 28.571 28.738 0.057 0.000 0.956 1127 Q HN 0.849 nan 8.270 nan 0.000 0.483 1128 F N -2.979 116.986 119.950 0.025 0.000 2.721 1128 F HA 0.340 4.867 4.527 -0.000 0.000 0.301 1128 F C 0.294 176.072 175.800 -0.036 0.000 1.096 1128 F CA -0.856 57.146 58.000 0.003 0.000 1.308 1128 F CB 0.094 39.104 39.000 0.016 0.000 1.086 1128 F HN -0.116 nan 8.300 nan 0.000 0.587 1129 L N 2.041 123.052 121.223 -0.353 0.000 2.312 1129 L HA 0.703 5.043 4.340 0.000 0.000 0.281 1129 L C 0.253 176.960 176.870 -0.272 0.000 1.070 1129 L CA -1.109 53.590 54.840 -0.234 0.000 0.805 1129 L CB 0.969 42.821 42.059 -0.345 0.000 1.174 1129 L HN 0.219 nan 8.230 nan 0.000 0.434 1130 A N 5.949 128.568 122.820 -0.334 0.000 2.302 1130 A HA 0.562 4.883 4.320 0.000 0.000 0.285 1130 A C -1.808 175.343 177.584 -0.722 0.000 1.105 1130 A CA -1.129 50.500 52.037 -0.680 0.000 0.816 1130 A CB -0.031 18.370 19.000 -0.999 0.000 1.067 1130 A HN 0.746 nan 8.150 nan 0.000 0.489 1131 P HA -0.189 nan 4.420 nan 0.000 0.215 1131 P C 0.963 178.266 177.300 0.006 0.000 1.157 1131 P CA 2.165 65.075 63.100 -0.317 0.000 0.874 1131 P CB -0.141 31.427 31.700 -0.220 0.000 0.790 1132 W N -0.583 120.856 121.300 0.230 0.000 2.525 1132 W HA 0.024 4.685 4.660 0.001 0.000 0.259 1132 W C 0.790 177.359 176.519 0.083 0.000 1.253 1132 W CA 0.543 58.073 57.345 0.308 0.000 1.262 1132 W CB -1.673 27.913 29.460 0.210 0.000 1.122 1132 W HN -0.096 nan 8.180 nan 0.000 0.607 1133 D N 0.836 121.227 120.400 -0.015 0.000 2.328 1133 D HA -0.056 4.584 4.640 0.000 0.000 0.226 1133 D C 1.783 178.025 176.300 -0.096 0.000 1.066 1133 D CA 1.478 55.459 54.000 -0.032 0.000 0.861 1133 D CB -0.074 40.704 40.800 -0.038 0.000 0.912 1133 D HN 0.363 nan 8.370 nan 0.000 0.521 1134 T N -2.321 112.196 114.554 -0.061 0.000 3.100 1134 T HA 0.010 4.360 4.350 0.000 0.000 0.253 1134 T C 1.714 176.195 174.700 -0.365 0.000 1.118 1134 T CA 0.126 62.190 62.100 -0.059 0.000 1.058 1134 T CB 0.402 69.376 68.868 0.176 0.000 0.953 1134 T HN 0.010 nan 8.240 nan 0.000 0.515 1135 K N 1.518 121.405 120.400 -0.855 0.000 2.063 1135 K HA -0.129 4.191 4.320 0.000 0.000 0.208 1135 K C 1.866 178.104 176.600 -0.605 0.000 1.048 1135 K CA 1.506 56.946 56.287 -1.413 0.000 0.928 1135 K CB -0.161 31.393 32.500 -1.576 0.000 0.713 1135 K HN 0.196 nan 8.250 nan 0.000 0.442 1136 N N 0.332 118.813 118.700 -0.366 0.000 2.331 1136 N HA -0.101 4.639 4.740 0.000 0.000 0.180 1136 N C 1.679 177.099 175.510 -0.151 0.000 1.019 1136 N CA 0.798 53.723 53.050 -0.209 0.000 0.881 1136 N CB -0.053 38.349 38.487 -0.142 0.000 0.972 1136 N HN 0.022 nan 8.380 nan 0.000 0.435 1137 V N 0.471 120.299 119.914 -0.143 0.000 2.358 1137 V HA -0.140 3.980 4.120 0.000 0.000 0.246 1137 V C 2.355 178.414 176.094 -0.058 0.000 1.047 1137 V CA 1.096 63.351 62.300 -0.076 0.000 1.035 1137 V CB -0.444 31.350 31.823 -0.050 0.000 0.658 1137 V HN 0.050 nan 8.190 nan 0.000 0.452 1138 V N -0.067 119.796 119.914 -0.085 0.000 2.427 1138 V HA -0.266 3.855 4.120 0.000 0.000 0.248 1138 V C 2.429 178.510 176.094 -0.022 0.000 1.051 1138 V CA 2.185 64.468 62.300 -0.028 0.000 1.048 1138 V CB -0.558 31.269 31.823 0.007 0.000 0.666 1138 V HN 0.657 nan 8.190 nan 0.000 0.456 1139 E N 0.377 120.537 120.200 -0.068 0.000 2.077 1139 E HA -0.260 4.090 4.350 0.000 0.000 0.193 1139 E C 2.287 178.902 176.600 0.024 0.000 0.989 1139 E CA 1.411 57.796 56.400 -0.025 0.000 0.800 1139 E CB -0.033 29.625 29.700 -0.071 0.000 0.746 1139 E HN 0.568 nan 8.360 nan 0.000 0.452 1140 K N 0.201 120.589 120.400 -0.019 0.000 2.032 1140 K HA -0.154 4.166 4.320 0.000 0.000 0.209 1140 K C 2.326 178.981 176.600 0.092 0.000 1.048 1140 K CA 1.317 57.602 56.287 -0.004 0.000 0.927 1140 K CB -0.172 32.304 32.500 -0.040 0.000 0.712 1140 K HN 0.216 nan 8.250 nan 0.000 0.441 1141 L N 1.117 122.376 121.223 0.060 0.000 2.046 1141 L HA -0.210 4.130 4.340 0.000 0.000 0.208 1141 L C 2.366 179.288 176.870 0.086 0.000 1.077 1141 L CA 1.404 56.285 54.840 0.068 0.000 0.747 1141 L CB -0.341 41.743 42.059 0.041 0.000 0.896 1141 L HN 0.158 nan 8.230 nan 0.000 0.432 1142 K N -0.522 119.928 120.400 0.083 0.000 2.057 1142 K HA -0.216 4.104 4.320 0.000 0.000 0.207 1142 K C 2.086 178.750 176.600 0.106 0.000 1.049 1142 K CA 1.571 57.903 56.287 0.075 0.000 0.931 1142 K CB -0.306 32.233 32.500 0.065 0.000 0.714 1142 K HN 0.127 nan 8.250 nan 0.000 0.440 1143 F N 1.208 121.154 119.950 -0.007 0.000 2.171 1143 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 1143 F C 1.858 177.658 175.800 -0.001 0.000 1.090 1143 F CA 1.577 59.574 58.000 -0.005 0.000 1.293 1143 F CB -0.201 38.794 39.000 -0.008 0.000 1.013 1143 F HN -0.015 nan 8.300 nan 0.000 0.486 1144 G N -1.171 107.765 108.800 0.227 0.000 2.920 1144 G HA2 0.286 4.247 3.960 0.000 0.000 0.208 1144 G HA3 0.286 4.247 3.960 0.000 0.000 0.208 1144 G C 1.275 176.193 174.900 0.030 0.000 1.159 1144 G CA 0.364 45.541 45.100 0.128 0.000 0.784 1144 G HN 0.916 nan 8.290 nan 0.000 0.535 1145 G N -1.424 107.379 108.800 0.005 0.000 2.179 1145 G HA2 0.122 4.083 3.960 0.000 0.000 0.220 1145 G HA3 0.122 4.083 3.960 0.000 0.000 0.220 1145 G C 0.525 175.430 174.900 0.007 0.000 0.990 1145 G CA 0.095 45.190 45.100 -0.009 0.000 0.646 1145 G HN 1.303 nan 8.290 nan 0.000 0.517 1146 A N 0.063 122.896 122.820 0.022 0.000 2.492 1146 A HA 0.669 4.989 4.320 0.000 0.000 0.254 1146 A C 1.078 178.667 177.584 0.008 0.000 1.091 1146 A CA 1.200 53.249 52.037 0.020 0.000 0.768 1146 A CB 0.325 19.341 19.000 0.027 0.000 1.028 1146 A HN 0.410 nan 8.150 nan 0.000 0.498 1147 K N 0.601 121.001 120.400 0.001 0.000 2.367 1147 K HA 0.106 4.426 4.320 0.000 0.000 0.195 1147 K C 0.254 176.834 176.600 -0.033 0.000 1.060 1147 K CA 0.437 56.718 56.287 -0.010 0.000 1.022 1147 K CB 0.636 33.134 32.500 -0.004 0.000 0.894 1147 K HN 0.810 nan 8.250 nan 0.000 0.540 1148 E N 1.769 121.945 120.200 -0.041 0.000 2.235 1148 E HA 0.293 4.643 4.350 0.000 0.000 0.252 1148 E C -1.331 175.176 176.600 -0.155 0.000 0.886 1148 E CA -0.302 56.031 56.400 -0.112 0.000 0.767 1148 E CB 0.760 30.436 29.700 -0.039 0.000 1.205 1148 E HN 0.043 nan 8.360 nan 0.000 0.421 1149 I N 4.294 124.705 120.570 -0.265 0.000 2.509 1149 I HA 0.390 4.560 4.170 0.000 0.000 0.293 1149 I C -1.081 174.816 176.117 -0.368 0.000 1.020 1149 I CA -0.900 60.284 61.300 -0.193 0.000 1.088 1149 I CB 1.282 39.245 38.000 -0.061 0.000 1.267 1149 I HN 0.496 nan 8.210 nan 0.000 0.430 1150 Y N 5.412 125.719 120.300 0.010 0.000 2.485 1150 Y HA 0.663 5.214 4.550 0.001 0.000 0.345 1150 Y C -0.517 175.377 175.900 -0.010 0.000 0.998 1150 Y CA -0.838 57.259 58.100 -0.005 0.000 1.059 1150 Y CB 1.930 40.376 38.460 -0.023 0.000 1.234 1150 Y HN 0.262 nan 8.280 nan 0.000 0.461 1151 L N 2.416 123.726 121.223 0.146 0.000 2.356 1151 L HA 0.574 4.914 4.340 0.000 0.000 0.277 1151 L C -0.739 176.140 176.870 0.015 0.000 0.996 1151 L CA -0.557 54.322 54.840 0.064 0.000 0.822 1151 L CB 2.118 44.225 42.059 0.080 0.000 1.256 1151 L HN 0.651 nan 8.230 nan 0.000 0.413 1152 T N 1.269 115.783 114.554 -0.065 0.000 2.770 1152 T HA 0.220 4.570 4.350 0.000 0.000 0.283 1152 T C -0.321 174.279 174.700 -0.167 0.000 0.988 1152 T CA -0.440 61.577 62.100 -0.137 0.000 0.957 1152 T CB 1.506 70.211 68.868 -0.271 0.000 0.930 1152 T HN 0.411 nan 8.240 nan 0.000 0.443 1153 E N 2.782 122.910 120.200 -0.120 0.000 2.257 1153 E HA 0.259 4.610 4.350 0.000 0.000 0.278 1153 E C 0.501 176.975 176.600 -0.211 0.000 1.049 1153 E CA -0.488 55.839 56.400 -0.123 0.000 0.876 1153 E CB 0.437 30.129 29.700 -0.013 0.000 1.035 1153 E HN 0.621 nan 8.360 nan 0.000 0.419 1154 R N 3.100 123.458 120.500 -0.236 0.000 2.615 1154 R HA 0.494 4.835 4.340 0.000 0.000 0.448 1154 R C 0.153 176.335 176.300 -0.197 0.000 1.009 1154 R CA -0.168 55.770 56.100 -0.269 0.000 1.111 1154 R CB 0.087 30.193 30.300 -0.323 0.000 1.461 1154 R HN 0.651 nan 8.270 nan 0.000 0.587 1155 G N -0.053 108.644 108.800 -0.171 0.000 2.662 1155 G HA2 -0.018 3.942 3.960 0.000 0.000 0.686 1155 G HA3 -0.018 3.942 3.960 0.000 0.000 0.686 1155 G C -0.906 173.914 174.900 -0.133 0.000 1.271 1155 G CA -0.455 44.561 45.100 -0.140 0.000 0.816 1155 G HN 0.197 nan 8.290 nan 0.000 0.608 1156 T N 0.843 115.338 114.554 -0.098 0.000 2.893 1156 T HA 0.642 4.992 4.350 0.000 0.000 0.293 1156 T C 0.387 175.104 174.700 0.028 0.000 1.027 1156 T CA -0.020 62.042 62.100 -0.063 0.000 0.988 1156 T CB 1.681 70.498 68.868 -0.086 0.000 1.043 1156 T HN 0.910 nan 8.240 nan 0.000 0.461 1157 T N 3.092 117.684 114.554 0.063 0.000 2.822 1157 T HA 0.135 4.485 4.350 0.000 0.000 0.288 1157 T C -0.700 174.099 174.700 0.164 0.000 0.991 1157 T CA 0.531 62.698 62.100 0.112 0.000 1.176 1157 T CB -0.490 68.445 68.868 0.112 0.000 0.951 1157 T HN 0.424 nan 8.240 nan 0.000 0.526 1158 F N 3.937 123.870 119.950 -0.028 0.000 2.676 1158 F HA 0.524 5.051 4.527 0.000 0.000 0.371 1158 F C 0.691 176.448 175.800 -0.071 0.000 1.141 1158 F CA 0.076 58.046 58.000 -0.050 0.000 1.133 1158 F CB -0.023 38.951 39.000 -0.043 0.000 1.376 1158 F HN 0.940 nan 8.300 nan 0.000 0.491 1159 G N 2.994 111.558 108.800 -0.393 0.000 2.645 1159 G HA2 -0.291 3.670 3.960 0.000 0.000 0.239 1159 G HA3 -0.291 3.670 3.960 0.000 0.000 0.239 1159 G C -1.320 173.396 174.900 -0.306 0.000 1.331 1159 G CA -0.419 44.385 45.100 -0.495 0.000 0.890 1159 G HN 0.535 nan 8.290 nan 0.000 0.572 1160 Y N 1.576 121.845 120.300 -0.052 0.000 2.310 1160 Y HA 0.443 4.993 4.550 0.000 0.000 0.326 1160 Y C 1.522 177.434 175.900 0.020 0.000 1.151 1160 Y CA -0.405 57.690 58.100 -0.008 0.000 1.195 1160 Y CB 0.892 39.345 38.460 -0.012 0.000 1.210 1160 Y HN 0.649 nan 8.280 nan 0.000 0.483 1161 N N 1.702 120.536 118.700 0.224 0.000 2.721 1161 N HA -0.328 4.412 4.740 0.000 0.000 0.249 1161 N C -0.762 174.826 175.510 0.130 0.000 1.072 1161 N CA 1.029 54.167 53.050 0.148 0.000 0.710 1161 N CB -1.103 37.456 38.487 0.120 0.000 0.993 1161 N HN 0.878 nan 8.380 nan 0.000 0.547 1162 N N -0.376 118.406 118.700 0.137 0.000 2.405 1162 N HA 0.569 5.309 4.740 0.000 0.000 0.274 1162 N C -1.439 174.164 175.510 0.155 0.000 1.170 1162 N CA -0.555 52.581 53.050 0.144 0.000 0.848 1162 N CB 1.645 40.239 38.487 0.178 0.000 1.629 1162 N HN -0.027 nan 8.380 nan 0.000 0.481 1163 L N 1.964 123.256 121.223 0.114 0.000 2.370 1163 L HA 0.698 5.039 4.340 0.000 0.000 0.266 1163 L C -0.772 176.095 176.870 -0.005 0.000 1.002 1163 L CA -1.012 53.870 54.840 0.069 0.000 0.818 1163 L CB 2.076 44.147 42.059 0.020 0.000 1.325 1163 L HN 0.277 nan 8.230 nan 0.000 0.418 1164 V N 2.550 122.414 119.914 -0.083 0.000 2.823 1164 V HA 0.563 4.683 4.120 0.000 0.000 0.312 1164 V C -0.844 175.121 176.094 -0.214 0.000 1.072 1164 V CA -0.491 61.661 62.300 -0.246 0.000 0.937 1164 V CB 2.619 34.100 31.823 -0.570 0.000 1.013 1164 V HN 0.406 nan 8.190 nan 0.000 0.430 1165 V N 4.946 124.716 119.914 -0.240 0.000 2.347 1165 V HA 0.385 4.505 4.120 0.000 0.000 0.280 1165 V C -0.363 175.486 176.094 -0.409 0.000 1.021 1165 V CA -0.467 61.615 62.300 -0.363 0.000 0.847 1165 V CB 1.413 32.929 31.823 -0.512 0.000 0.990 1165 V HN 0.913 nan 8.190 nan 0.000 0.444 1166 D N 4.088 124.284 120.400 -0.341 0.000 2.441 1166 D HA 0.242 4.882 4.640 0.000 0.000 0.221 1166 D C 0.716 176.871 176.300 -0.242 0.000 1.156 1166 D CA -0.385 53.490 54.000 -0.208 0.000 0.896 1166 D CB 0.544 41.259 40.800 -0.141 0.000 1.028 1166 D HN 0.398 nan 8.370 nan 0.000 0.509 1167 F N 1.901 121.802 119.950 -0.082 0.000 2.583 1167 F HA -0.027 4.500 4.527 0.000 0.000 0.297 1167 F C 2.220 177.981 175.800 -0.065 0.000 1.131 1167 F CA 0.492 58.440 58.000 -0.087 0.000 1.467 1167 F CB 0.012 38.944 39.000 -0.114 0.000 1.097 1167 F HN 0.281 nan 8.300 nan 0.000 0.586 1168 R N -0.290 120.252 120.500 0.070 0.000 2.237 1168 R HA -0.118 4.222 4.340 0.000 0.000 0.219 1168 R C 2.446 178.760 176.300 0.022 0.000 1.080 1168 R CA 1.204 57.339 56.100 0.057 0.000 0.995 1168 R CB -0.487 29.859 30.300 0.077 0.000 0.875 1168 R HN 0.346 nan 8.270 nan 0.000 0.462 1169 S N 0.533 116.214 115.700 -0.033 0.000 2.402 1169 S HA -0.100 4.371 4.470 0.000 0.000 0.229 1169 S C 1.847 176.411 174.600 -0.060 0.000 1.021 1169 S CA 0.672 58.834 58.200 -0.063 0.000 0.974 1169 S CB -0.116 63.009 63.200 -0.124 0.000 0.800 1169 S HN 0.062 nan 8.310 nan 0.000 0.484 1170 L N 2.777 123.976 121.223 -0.040 0.000 1.970 1170 L HA 0.041 4.381 4.340 0.000 0.000 0.212 1170 L C -0.364 176.454 176.870 -0.087 0.000 1.071 1170 L CA 1.927 56.742 54.840 -0.042 0.000 0.751 1170 L CB -1.621 40.442 42.059 0.007 0.000 0.889 1170 L HN 0.285 nan 8.230 nan 0.000 0.432 1171 P HA -0.121 nan 4.420 nan 0.000 0.221 1171 P C 2.040 179.243 177.300 -0.162 0.000 1.150 1171 P CA 1.466 64.504 63.100 -0.103 0.000 0.800 1171 P CB 0.143 31.809 31.700 -0.056 0.000 0.787 1172 I N -0.518 119.973 120.570 -0.132 0.000 2.163 1172 I HA -0.194 3.976 4.170 0.000 0.000 0.240 1172 I C 2.757 178.563 176.117 -0.519 0.000 1.081 1172 I CA 1.516 62.701 61.300 -0.192 0.000 1.353 1172 I CB -0.643 37.379 38.000 0.037 0.000 1.054 1172 I HN -0.173 nan 8.210 nan 0.000 0.407 1173 M N 0.173 119.558 119.600 -0.358 0.000 2.296 1173 M HA -0.179 4.301 4.480 0.000 0.000 0.265 1173 M C 2.137 178.052 176.300 -0.641 0.000 1.064 1173 M CA 1.245 56.261 55.300 -0.475 0.000 1.109 1173 M CB -0.426 32.115 32.600 -0.098 0.000 1.396 1173 M HN 0.006 nan 8.290 nan 0.000 0.430 1174 K N 1.141 121.291 120.400 -0.417 0.000 2.360 1174 K HA -0.141 4.179 4.320 0.000 0.000 0.201 1174 K C 1.643 178.020 176.600 -0.372 0.000 1.046 1174 K CA 1.403 57.508 56.287 -0.304 0.000 0.945 1174 K CB -0.190 32.192 32.500 -0.196 0.000 0.750 1174 K HN 0.423 nan 8.250 nan 0.000 0.464 1175 Q N -1.305 118.112 119.800 -0.638 0.000 2.226 1175 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 1175 Q C 0.634 176.484 176.000 -0.250 0.000 0.975 1175 Q CA 1.680 57.178 55.803 -0.509 0.000 0.866 1175 Q CB -0.052 28.252 28.738 -0.724 0.000 0.915 1175 Q HN 0.658 nan 8.270 nan 0.000 0.440 1176 W N -2.628 118.675 121.300 0.006 0.000 2.534 1176 W HA 0.696 5.356 4.660 -0.000 0.000 0.339 1176 W C -0.127 176.378 176.519 -0.023 0.000 0.961 1176 W CA -0.170 57.174 57.345 -0.002 0.000 1.545 1176 W CB 0.308 29.772 29.460 0.008 0.000 1.104 1176 W HN -0.112 nan 8.180 nan 0.000 0.538 1177 A N 0.697 123.550 122.820 0.055 0.000 2.586 1177 A HA 0.576 4.896 4.320 0.000 0.000 0.291 1177 A C -0.968 176.587 177.584 -0.048 0.000 1.062 1177 A CA -1.237 50.817 52.037 0.028 0.000 0.666 1177 A CB 0.915 19.980 19.000 0.108 0.000 1.281 1177 A HN 0.024 nan 8.150 nan 0.000 0.421 1178 K N 0.242 120.588 120.400 -0.090 0.000 2.295 1178 K HA 0.482 4.802 4.320 0.000 0.000 0.270 1178 K C -0.768 175.862 176.600 0.052 0.000 1.011 1178 K CA -0.102 56.160 56.287 -0.041 0.000 0.953 1178 K CB 1.011 33.456 32.500 -0.092 0.000 0.956 1178 K HN 0.375 nan 8.250 nan 0.000 0.477 1179 V N 4.524 124.468 119.914 0.050 0.000 2.495 1179 V HA 0.351 4.471 4.120 0.000 0.000 0.298 1179 V C -0.271 175.858 176.094 0.059 0.000 1.031 1179 V CA -0.909 61.420 62.300 0.048 0.000 0.871 1179 V CB 1.453 33.273 31.823 -0.006 0.000 0.988 1179 V HN 0.569 nan 8.190 nan 0.000 0.432 1180 I N 4.084 124.683 120.570 0.049 0.000 2.530 1180 I HA 0.401 4.571 4.170 0.000 0.000 0.297 1180 I C -0.838 175.314 176.117 0.058 0.000 1.011 1180 I CA -0.873 60.435 61.300 0.013 0.000 1.107 1180 I CB 1.749 39.719 38.000 -0.050 0.000 1.285 1180 I HN 0.690 nan 8.210 nan 0.000 0.436 1181 Y N 4.666 124.958 120.300 -0.012 0.000 2.331 1181 Y HA 0.337 4.887 4.550 0.000 0.000 0.338 1181 Y C -0.080 175.843 175.900 0.038 0.000 0.976 1181 Y CA -0.924 57.181 58.100 0.008 0.000 1.137 1181 Y CB 0.900 39.411 38.460 0.085 0.000 1.172 1181 Y HN 0.512 nan 8.280 nan 0.000 0.478 1182 D N 5.264 125.244 120.400 -0.701 0.000 2.422 1182 D HA 0.230 4.870 4.640 0.000 0.000 0.227 1182 D C 0.703 176.508 176.300 -0.825 0.000 1.190 1182 D CA 0.401 54.082 54.000 -0.531 0.000 0.905 1182 D CB 1.087 41.578 40.800 -0.514 0.000 1.034 1182 D HN 0.794 nan 8.370 nan 0.000 0.507 1183 A N 2.882 125.391 122.820 -0.517 0.000 2.015 1183 A HA -0.119 4.201 4.320 0.000 0.000 0.219 1183 A C 1.947 179.508 177.584 -0.038 0.000 1.163 1183 A CA 1.842 53.746 52.037 -0.223 0.000 0.646 1183 A CB -0.293 18.791 19.000 0.140 0.000 0.806 1183 A HN 0.606 nan 8.150 nan 0.000 0.448 1184 T N -4.060 110.482 114.554 -0.020 0.000 3.039 1184 T HA 0.194 4.544 4.350 0.000 0.000 0.250 1184 T C 1.895 176.593 174.700 -0.003 0.000 1.052 1184 T CA 1.048 63.162 62.100 0.024 0.000 1.125 1184 T CB -0.445 68.448 68.868 0.043 0.000 0.908 1184 T HN 0.295 nan 8.240 nan 0.000 0.473 1185 G N 1.334 110.101 108.800 -0.055 0.000 2.421 1185 G HA2 -0.087 3.873 3.960 0.000 0.000 0.217 1185 G HA3 -0.087 3.873 3.960 0.000 0.000 0.217 1185 G C 1.741 176.584 174.900 -0.095 0.000 1.143 1185 G CA 0.757 45.801 45.100 -0.094 0.000 0.784 1185 G HN 0.530 nan 8.290 nan 0.000 0.541 1186 S N -0.137 115.489 115.700 -0.123 0.000 2.474 1186 S HA -0.067 4.403 4.470 0.000 0.000 0.235 1186 S C 2.172 176.784 174.600 0.019 0.000 0.997 1186 S CA 1.157 59.317 58.200 -0.067 0.000 0.949 1186 S CB 0.052 63.223 63.200 -0.048 0.000 0.766 1186 S HN 0.519 nan 8.310 nan 0.000 0.517 1187 V N 0.280 120.227 119.914 0.056 0.000 3.542 1187 V HA 0.232 4.352 4.120 0.000 0.000 0.296 1187 V C 0.411 176.562 176.094 0.094 0.000 1.364 1187 V CA -0.564 61.803 62.300 0.112 0.000 1.118 1187 V CB -0.913 31.023 31.823 0.187 0.000 0.972 1187 V HN 0.497 nan 8.190 nan 0.000 0.430 1188 Q N 1.218 121.049 119.800 0.052 0.000 2.354 1188 Q HA 0.583 4.923 4.340 0.000 0.000 0.244 1188 Q C -0.737 175.300 176.000 0.062 0.000 0.969 1188 Q CA -0.589 55.244 55.803 0.051 0.000 0.885 1188 Q CB 1.605 30.358 28.738 0.024 0.000 1.241 1188 Q HN 0.506 nan 8.270 nan 0.000 0.461 1189 L N 2.934 124.200 121.223 0.071 0.000 2.297 1189 L HA 0.396 4.736 4.340 0.000 0.000 0.277 1189 L C -2.273 174.645 176.870 0.079 0.000 1.040 1189 L CA -2.380 52.509 54.840 0.082 0.000 0.867 1189 L CB 1.079 43.190 42.059 0.086 0.000 1.244 1189 L HN 0.473 nan 8.230 nan 0.000 0.433 1190 P HA -0.040 nan 4.420 nan 0.000 0.258 1190 P C 1.023 178.378 177.300 0.092 0.000 1.172 1190 P CA 0.715 63.876 63.100 0.101 0.000 0.762 1190 P CB 0.648 32.429 31.700 0.134 0.000 0.764 1191 G N 3.400 112.248 108.800 0.079 0.000 2.212 1191 G HA2 -0.329 3.631 3.960 0.000 0.000 0.267 1191 G HA3 -0.329 3.631 3.960 0.000 0.000 0.267 1191 G C 1.324 176.255 174.900 0.052 0.000 1.002 1191 G CA 0.433 45.569 45.100 0.060 0.000 0.729 1191 G HN 0.716 nan 8.290 nan 0.000 0.517 1192 G N -0.542 108.293 108.800 0.059 0.000 2.462 1192 G HA2 0.004 3.964 3.960 0.000 0.000 0.220 1192 G HA3 0.004 3.964 3.960 0.000 0.000 0.220 1192 G C 1.271 176.198 174.900 0.045 0.000 1.121 1192 G CA 1.099 46.233 45.100 0.057 0.000 0.758 1192 G HN 0.534 nan 8.290 nan 0.000 0.559 1193 L N 0.461 121.708 121.223 0.040 0.000 2.700 1193 L HA 0.285 4.625 4.340 0.000 0.000 0.234 1193 L C 1.888 178.775 176.870 0.028 0.000 1.156 1193 L CA 0.963 55.823 54.840 0.033 0.000 0.946 1193 L CB -0.710 41.367 42.059 0.031 0.000 1.216 1193 L HN 0.430 nan 8.230 nan 0.000 0.493 1194 G N 1.740 110.557 108.800 0.027 0.000 5.259 1194 G HA2 -0.368 3.593 3.960 0.000 0.000 0.288 1194 G HA3 -0.368 3.593 3.960 0.000 0.000 0.288 1194 G C 0.808 175.725 174.900 0.027 0.000 1.534 1194 G CA 0.334 45.447 45.100 0.022 0.000 1.031 1194 G HN 0.403 nan 8.290 nan 0.000 0.724 1195 D N 1.819 122.240 120.400 0.034 0.000 2.347 1195 D HA 0.153 4.793 4.640 0.000 0.000 0.213 1195 D C 0.890 177.218 176.300 0.047 0.000 0.985 1195 D CA 1.075 55.102 54.000 0.045 0.000 0.879 1195 D CB 0.253 41.088 40.800 0.058 0.000 0.919 1195 D HN 0.625 nan 8.370 nan 0.000 0.526 1196 K N -0.365 120.061 120.400 0.043 0.000 2.480 1196 K HA 0.456 4.776 4.320 0.000 0.000 0.258 1196 K C -0.842 175.785 176.600 0.045 0.000 0.990 1196 K CA -0.804 55.510 56.287 0.045 0.000 0.857 1196 K CB 2.303 34.828 32.500 0.041 0.000 1.384 1196 K HN -0.213 nan 8.250 nan 0.000 0.446 1197 S N -0.053 115.676 115.700 0.048 0.000 2.632 1197 S HA 0.476 4.946 4.470 0.000 0.000 0.271 1197 S C 0.164 174.791 174.600 0.045 0.000 1.260 1197 S CA -0.682 57.548 58.200 0.051 0.000 1.010 1197 S CB 1.389 64.622 63.200 0.054 0.000 0.965 1197 S HN 0.702 nan 8.310 nan 0.000 0.534 1198 G N -0.376 108.454 108.800 0.051 0.000 2.702 1198 G HA2 0.807 4.767 3.960 0.000 0.000 0.254 1198 G HA3 0.807 4.767 3.960 0.000 0.000 0.254 1198 G C -0.189 174.744 174.900 0.056 0.000 1.380 1198 G CA -0.423 44.708 45.100 0.051 0.000 1.042 1198 G HN 1.047 nan 8.290 nan 0.000 0.557 1199 G N -1.902 106.937 108.800 0.065 0.000 2.355 1199 G HA2 0.459 4.419 3.960 0.000 0.000 0.296 1199 G HA3 0.459 4.419 3.960 0.000 0.000 0.296 1199 G C -1.222 173.736 174.900 0.096 0.000 1.507 1199 G CA -0.827 44.321 45.100 0.080 0.000 0.823 1199 G HN 0.543 nan 8.290 nan 0.000 0.569 1200 M N 1.569 121.252 119.600 0.139 0.000 1.960 1200 M HA 0.311 4.792 4.480 0.000 0.000 0.271 1200 M C 1.226 177.590 176.300 0.106 0.000 0.862 1200 M CA -0.679 54.709 55.300 0.148 0.000 0.854 1200 M CB 2.029 34.835 32.600 0.343 0.000 1.575 1200 M HN 0.684 nan 8.290 nan 0.000 0.375 1201 R N 2.110 122.630 120.500 0.034 0.000 2.159 1201 R HA -0.181 4.159 4.340 0.000 0.000 0.237 1201 R C 1.843 178.131 176.300 -0.021 0.000 1.131 1201 R CA 2.388 58.502 56.100 0.023 0.000 0.982 1201 R CB 0.127 30.429 30.300 0.003 0.000 0.868 1201 R HN 0.778 nan 8.270 nan 0.000 0.453 1202 E N -0.682 119.420 120.200 -0.164 0.000 2.333 1202 E HA -0.205 4.145 4.350 0.000 0.000 0.198 1202 E C 0.908 177.309 176.600 -0.332 0.000 1.007 1202 E CA 1.090 57.306 56.400 -0.306 0.000 0.845 1202 E CB -0.222 29.165 29.700 -0.522 0.000 0.766 1202 E HN 0.498 nan 8.360 nan 0.000 0.507 1203 F N 0.399 120.405 119.950 0.094 0.000 2.727 1203 F HA 0.297 4.824 4.527 0.000 0.000 0.302 1203 F C 1.856 177.748 175.800 0.153 0.000 1.097 1203 F CA -0.467 57.597 58.000 0.108 0.000 1.330 1203 F CB 0.165 39.219 39.000 0.091 0.000 1.084 1203 F HN -0.081 nan 8.300 nan 0.000 0.578 1204 I N 0.015 120.753 120.570 0.279 0.000 2.127 1204 I HA -0.371 3.799 4.170 0.000 0.000 0.241 1204 I C 2.466 178.796 176.117 0.354 0.000 1.075 1204 I CA 1.867 63.330 61.300 0.273 0.000 1.334 1204 I CB -0.454 37.650 38.000 0.174 0.000 1.040 1204 I HN 0.194 nan 8.210 nan 0.000 0.405 1205 F N 2.384 122.406 119.950 0.121 0.000 2.075 1205 F HA -0.148 4.379 4.527 0.000 0.000 0.297 1205 F C -0.241 175.619 175.800 0.100 0.000 1.113 1205 F CA 1.041 59.099 58.000 0.097 0.000 1.218 1205 F CB -1.043 37.990 39.000 0.055 0.000 0.984 1205 F HN 0.018 nan 8.300 nan 0.000 0.472 1206 P HA -0.208 nan 4.420 nan 0.000 0.215 1206 P C 1.841 179.166 177.300 0.042 0.000 1.153 1206 P CA 1.645 64.745 63.100 -0.001 0.000 0.853 1206 P CB -0.290 31.461 31.700 0.085 0.000 0.788 1207 L N -1.050 120.281 121.223 0.180 0.000 2.141 1207 L HA -0.080 4.260 4.340 0.000 0.000 0.209 1207 L C 2.776 179.717 176.870 0.119 0.000 1.094 1207 L CA 0.950 55.906 54.840 0.193 0.000 0.763 1207 L CB -0.653 41.637 42.059 0.384 0.000 0.908 1207 L HN -0.099 nan 8.230 nan 0.000 0.437 1208 I N -0.282 120.453 120.570 0.275 0.000 2.439 1208 I HA -0.241 3.929 4.170 0.000 0.000 0.251 1208 I C 2.708 178.888 176.117 0.106 0.000 1.139 1208 I CA 0.950 62.422 61.300 0.287 0.000 1.438 1208 I CB -0.035 38.222 38.000 0.428 0.000 1.085 1208 I HN 0.228 nan 8.210 nan 0.000 0.427 1209 R N 0.561 121.091 120.500 0.050 0.000 2.092 1209 R HA -0.117 4.223 4.340 0.000 0.000 0.231 1209 R C 2.336 178.539 176.300 -0.162 0.000 1.119 1209 R CA 1.354 57.418 56.100 -0.060 0.000 0.970 1209 R CB -0.432 29.758 30.300 -0.185 0.000 0.864 1209 R HN 0.397 nan 8.270 nan 0.000 0.440 1210 A N 1.506 124.155 122.820 -0.285 0.000 1.902 1210 A HA -0.110 4.210 4.320 0.000 0.000 0.217 1210 A C 2.417 179.669 177.584 -0.554 0.000 1.181 1210 A CA 1.649 53.353 52.037 -0.555 0.000 0.623 1210 A CB -0.619 17.788 19.000 -0.989 0.000 0.818 1210 A HN 0.378 nan 8.150 nan 0.000 0.443 1211 A N -0.003 122.576 122.820 -0.402 0.000 1.883 1211 A HA -0.088 4.232 4.320 0.000 0.000 0.217 1211 A C 2.299 179.851 177.584 -0.054 0.000 1.186 1211 A CA 2.560 54.491 52.037 -0.176 0.000 0.624 1211 A CB -1.308 17.497 19.000 -0.324 0.000 0.822 1211 A HN 1.153 nan 8.150 nan 0.000 0.444 1212 V N -2.846 117.063 119.914 -0.007 0.000 2.809 1212 V HA 0.124 4.245 4.120 0.000 0.000 0.256 1212 V C 2.438 178.584 176.094 0.088 0.000 1.080 1212 V CA 1.499 63.832 62.300 0.056 0.000 1.102 1212 V CB -1.262 30.576 31.823 0.024 0.000 0.705 1212 V HN 0.504 nan 8.190 nan 0.000 0.475 1213 A N 0.497 123.319 122.820 0.002 0.000 1.929 1213 A HA 0.010 4.330 4.320 0.000 0.000 0.216 1213 A C 2.326 179.964 177.584 0.091 0.000 1.176 1213 A CA 1.827 53.891 52.037 0.044 0.000 0.628 1213 A CB -0.623 18.333 19.000 -0.073 0.000 0.816 1213 A HN 0.396 nan 8.150 nan 0.000 0.444 1214 V N -0.756 119.129 119.914 -0.049 0.000 2.323 1214 V HA 0.247 4.367 4.120 0.000 0.000 0.244 1214 V C 1.339 177.332 176.094 -0.168 0.000 1.041 1214 V CA 1.415 63.678 62.300 -0.062 0.000 1.025 1214 V CB -1.225 30.556 31.823 -0.069 0.000 0.656 1214 V HN 1.253 nan 8.190 nan 0.000 0.451 1215 G N -0.418 108.215 108.800 -0.278 0.000 3.400 1215 G HA2 0.087 4.047 3.960 0.000 0.000 0.679 1215 G HA3 0.087 4.047 3.960 0.000 0.000 0.679 1215 G C -0.759 173.941 174.900 -0.334 0.000 1.239 1215 G CA -0.666 43.983 45.100 -0.752 0.000 1.049 1215 G HN 1.017 nan 8.290 nan 0.000 0.539 1216 C N 0.303 119.528 119.300 -0.126 0.000 3.323 1216 C HA 0.875 5.335 4.460 0.000 0.000 0.324 1216 C C 0.595 175.665 174.990 0.134 0.000 1.428 1216 C CA -0.530 58.502 59.018 0.024 0.000 1.368 1216 C CB 1.875 29.682 27.740 0.113 0.000 1.731 1216 C HN 0.649 nan 8.230 nan 0.000 0.455 1217 D N 0.277 120.710 120.400 0.055 0.000 2.360 1217 D HA 0.395 5.036 4.640 0.000 0.000 0.210 1217 D C 0.774 176.869 176.300 -0.342 0.000 1.047 1217 D CA 1.281 55.290 54.000 0.014 0.000 0.854 1217 D CB 0.935 41.764 40.800 0.049 0.000 0.936 1217 D HN 1.077 nan 8.370 nan 0.000 0.514 1218 G N 0.118 108.615 108.800 -0.505 0.000 2.356 1218 G HA2 0.402 4.362 3.960 0.000 0.000 0.294 1218 G HA3 0.402 4.362 3.960 0.000 0.000 0.294 1218 G C -1.477 173.182 174.900 -0.402 0.000 1.423 1218 G CA -0.403 44.096 45.100 -1.002 0.000 0.806 1218 G HN 0.048 nan 8.290 nan 0.000 0.527 1219 V N -2.318 117.408 119.914 -0.313 0.000 2.962 1219 V HA 0.915 5.036 4.120 0.000 0.000 0.313 1219 V C -1.195 174.894 176.094 -0.008 0.000 1.099 1219 V CA -1.253 61.057 62.300 0.015 0.000 0.971 1219 V CB 1.967 33.906 31.823 0.193 0.000 1.028 1219 V HN 1.297 nan 8.190 nan 0.000 0.430 1220 F N 3.688 123.551 119.950 -0.145 0.000 2.493 1220 F HA 0.890 5.417 4.527 0.000 0.000 0.329 1220 F C -0.584 175.128 175.800 -0.147 0.000 1.126 1220 F CA -0.977 56.920 58.000 -0.171 0.000 0.937 1220 F CB 1.963 40.842 39.000 -0.203 0.000 1.146 1220 F HN 0.616 nan 8.300 nan 0.000 0.442 1221 M N 5.676 125.066 119.600 -0.350 0.000 2.224 1221 M HA 0.293 4.773 4.480 0.000 0.000 0.281 1221 M C -1.183 174.917 176.300 -0.333 0.000 1.025 1221 M CA -0.528 54.653 55.300 -0.199 0.000 0.954 1221 M CB 2.540 35.079 32.600 -0.102 0.000 1.639 1221 M HN 0.517 nan 8.290 nan 0.000 0.461 1222 E N 1.728 121.819 120.200 -0.182 0.000 2.229 1222 E HA 0.395 4.745 4.350 0.000 0.000 0.283 1222 E C -0.512 176.035 176.600 -0.090 0.000 1.030 1222 E CA -0.184 56.118 56.400 -0.164 0.000 0.836 1222 E CB 1.900 31.579 29.700 -0.035 0.000 1.068 1222 E HN 0.459 nan 8.360 nan 0.000 0.401 1223 T N 2.328 116.824 114.554 -0.096 0.000 2.900 1223 T HA 0.264 4.614 4.350 0.000 0.000 0.295 1223 T C -1.612 173.111 174.700 0.037 0.000 1.044 1223 T CA -0.631 61.450 62.100 -0.030 0.000 0.995 1223 T CB 1.259 70.091 68.868 -0.060 0.000 1.072 1223 T HN 0.459 nan 8.240 nan 0.000 0.473 1224 H N 3.185 122.230 119.070 -0.042 0.000 2.974 1224 H HA 0.363 4.919 4.556 0.000 0.000 0.366 1224 H C -2.484 172.834 175.328 -0.016 0.000 1.155 1224 H CA -1.670 54.364 56.048 -0.022 0.000 1.186 1224 H CB 2.660 32.412 29.762 -0.018 0.000 1.799 1224 H HN 0.327 nan 8.280 nan 0.000 0.541 1225 P HA -0.094 nan 4.420 nan 0.000 0.216 1225 P C -0.670 176.742 177.300 0.188 0.000 1.153 1225 P CA 1.513 64.668 63.100 0.091 0.000 0.858 1225 P CB 0.407 32.103 31.700 -0.005 0.000 0.789 1226 E N -2.464 117.976 120.200 0.400 0.000 3.132 1226 E HA 0.152 4.502 4.350 0.000 0.000 0.241 1226 E C -2.213 174.351 176.600 -0.060 0.000 1.196 1226 E CA -1.583 54.906 56.400 0.148 0.000 0.869 1226 E CB 1.050 30.813 29.700 0.106 0.000 1.387 1226 E HN 0.071 nan 8.360 nan 0.000 0.393 1227 P HA -0.320 nan 4.420 nan 0.000 0.218 1227 P C 1.258 178.427 177.300 -0.218 0.000 1.154 1227 P CA 1.501 64.469 63.100 -0.219 0.000 0.872 1227 P CB 0.163 31.819 31.700 -0.073 0.000 0.790 1228 E N 0.436 120.562 120.200 -0.123 0.000 2.219 1228 E HA -0.218 4.132 4.350 0.000 0.000 0.198 1228 E C 1.173 177.706 176.600 -0.110 0.000 0.998 1228 E CA 1.266 57.612 56.400 -0.090 0.000 0.818 1228 E CB -0.693 28.977 29.700 -0.050 0.000 0.741 1228 E HN 0.302 nan 8.360 nan 0.000 0.477 1229 K N 0.489 120.796 120.400 -0.154 0.000 2.372 1229 K HA 0.314 4.634 4.320 0.000 0.000 0.200 1229 K C 0.277 176.749 176.600 -0.213 0.000 1.022 1229 K CA 0.073 56.281 56.287 -0.132 0.000 1.125 1229 K CB 0.977 33.442 32.500 -0.057 0.000 0.855 1229 K HN 0.125 nan 8.250 nan 0.000 0.524 1230 A N 1.036 123.621 122.820 -0.391 0.000 2.466 1230 A HA 0.078 4.398 4.320 0.000 0.000 0.238 1230 A C 0.928 178.408 177.584 -0.173 0.000 1.074 1230 A CA 0.014 51.811 52.037 -0.400 0.000 0.774 1230 A CB 0.135 18.867 19.000 -0.447 0.000 1.015 1230 A HN 0.302 nan 8.150 nan 0.000 0.498 1231 L N 1.075 122.213 121.223 -0.141 0.000 2.558 1231 L HA 0.114 4.454 4.340 0.000 0.000 0.225 1231 L C 0.684 177.572 176.870 0.030 0.000 1.128 1231 L CA 0.845 55.598 54.840 -0.145 0.000 0.868 1231 L CB -0.527 41.207 42.059 -0.542 0.000 1.006 1231 L HN 0.819 nan 8.230 nan 0.000 0.454 1232 S N -2.776 112.948 115.700 0.040 0.000 2.535 1232 S HA 0.279 4.749 4.470 0.000 0.000 0.272 1232 S C -0.440 174.179 174.600 0.031 0.000 1.149 1232 S CA -0.832 57.414 58.200 0.075 0.000 0.888 1232 S CB 1.895 65.180 63.200 0.141 0.000 1.110 1232 S HN 0.158 nan 8.310 nan 0.000 0.463 1233 D N 0.613 121.027 120.400 0.025 0.000 2.708 1233 D HA -0.191 4.449 4.640 0.000 0.000 0.236 1233 D C 1.217 177.508 176.300 -0.014 0.000 1.146 1233 D CA 1.013 55.020 54.000 0.012 0.000 0.662 1233 D CB -1.168 39.645 40.800 0.022 0.000 1.059 1233 D HN 0.912 nan 8.370 nan 0.000 0.428 1234 A N -0.514 122.286 122.820 -0.032 0.000 2.019 1234 A HA -0.119 4.201 4.320 0.000 0.000 0.219 1234 A C 2.276 179.835 177.584 -0.042 0.000 1.164 1234 A CA 1.710 53.706 52.037 -0.068 0.000 0.644 1234 A CB 0.067 19.024 19.000 -0.072 0.000 0.805 1234 A HN 0.291 nan 8.150 nan 0.000 0.449 1235 S N -1.108 114.585 115.700 -0.013 0.000 2.528 1235 S HA -0.012 4.458 4.470 0.000 0.000 0.219 1235 S C 1.694 176.302 174.600 0.013 0.000 0.985 1235 S CA 1.264 59.465 58.200 0.002 0.000 0.914 1235 S CB -0.006 63.205 63.200 0.018 0.000 0.776 1235 S HN 0.900 nan 8.310 nan 0.000 0.526 1236 T N -1.563 112.999 114.554 0.013 0.000 2.958 1236 T HA 0.233 4.584 4.350 0.000 0.000 0.256 1236 T C 0.359 175.071 174.700 0.019 0.000 0.983 1236 T CA -0.333 61.782 62.100 0.026 0.000 0.924 1236 T CB -0.049 68.839 68.868 0.034 0.000 1.136 1236 T HN 0.124 nan 8.240 nan 0.000 0.506 1237 Q N 1.366 121.170 119.800 0.006 0.000 2.337 1237 Q HA 0.360 4.700 4.340 0.000 0.000 0.270 1237 Q C -0.720 175.285 176.000 0.008 0.000 1.002 1237 Q CA -0.415 55.394 55.803 0.009 0.000 0.888 1237 Q CB 1.117 29.864 28.738 0.015 0.000 1.222 1237 Q HN 0.342 nan 8.270 nan 0.000 0.400 1238 L N 5.273 126.500 121.223 0.006 0.000 2.367 1238 L HA 0.255 4.595 4.340 0.000 0.000 0.275 1238 L C -2.360 174.513 176.870 0.006 0.000 1.129 1238 L CA -1.516 53.323 54.840 -0.002 0.000 0.839 1238 L CB 0.661 42.709 42.059 -0.018 0.000 1.133 1238 L HN 0.381 nan 8.230 nan 0.000 0.453 1239 P HA -0.044 nan 4.420 nan 0.000 0.263 1239 P C 0.451 177.754 177.300 0.005 0.000 1.195 1239 P CA -0.095 63.015 63.100 0.016 0.000 0.762 1239 P CB 0.628 32.331 31.700 0.004 0.000 0.799 1240 L N 4.875 126.107 121.223 0.016 0.000 2.137 1240 L HA -0.260 4.080 4.340 0.000 0.000 0.213 1240 L C 2.049 178.913 176.870 -0.009 0.000 1.085 1240 L CA 2.507 57.345 54.840 -0.004 0.000 0.760 1240 L CB -1.329 40.725 42.059 -0.009 0.000 0.893 1240 L HN 0.392 nan 8.230 nan 0.000 0.434 1241 S N -1.809 113.887 115.700 -0.005 0.000 2.442 1241 S HA -0.237 4.233 4.470 0.000 0.000 0.236 1241 S C 1.772 176.364 174.600 -0.014 0.000 1.007 1241 S CA 1.247 59.442 58.200 -0.008 0.000 0.965 1241 S CB -0.546 62.651 63.200 -0.004 0.000 0.773 1241 S HN 0.722 nan 8.310 nan 0.000 0.504 1242 Q N -0.213 119.571 119.800 -0.027 0.000 2.392 1242 Q HA 0.305 4.646 4.340 0.000 0.000 0.203 1242 Q C 1.755 177.712 176.000 -0.072 0.000 0.917 1242 Q CA 0.018 55.787 55.803 -0.058 0.000 0.939 1242 Q CB -0.112 28.579 28.738 -0.078 0.000 1.063 1242 Q HN 0.446 nan 8.270 nan 0.000 0.516 1243 L N 1.453 122.655 121.223 -0.035 0.000 2.012 1243 L HA -0.224 4.116 4.340 0.000 0.000 0.210 1243 L C 2.195 179.077 176.870 0.021 0.000 1.073 1243 L CA 1.962 56.792 54.840 -0.016 0.000 0.748 1243 L CB -0.364 41.702 42.059 0.012 0.000 0.891 1243 L HN 0.218 nan 8.230 nan 0.000 0.431 1244 E N -0.975 119.269 120.200 0.073 0.000 2.049 1244 E HA -0.234 4.117 4.350 0.000 0.000 0.198 1244 E C 2.069 178.745 176.600 0.128 0.000 1.007 1244 E CA 1.330 57.841 56.400 0.186 0.000 0.809 1244 E CB -0.537 29.262 29.700 0.166 0.000 0.749 1244 E HN 0.617 nan 8.360 nan 0.000 0.450 1245 G N 1.429 110.249 108.800 0.032 0.000 2.440 1245 G HA2 -0.229 3.732 3.960 0.000 0.000 0.218 1245 G HA3 -0.229 3.732 3.960 0.000 0.000 0.218 1245 G C 1.554 176.387 174.900 -0.111 0.000 1.154 1245 G CA 0.853 45.944 45.100 -0.015 0.000 0.767 1245 G HN 0.220 nan 8.290 nan 0.000 0.552 1246 I N 1.038 121.471 120.570 -0.230 0.000 2.179 1246 I HA -0.088 4.083 4.170 0.000 0.000 0.242 1246 I C 2.827 178.859 176.117 -0.142 0.000 1.088 1246 I CA 0.866 61.963 61.300 -0.340 0.000 1.357 1246 I CB -0.983 36.819 38.000 -0.331 0.000 1.051 1246 I HN 0.191 nan 8.210 nan 0.000 0.409 1247 I N 0.642 121.125 120.570 -0.145 0.000 2.179 1247 I HA -0.296 3.874 4.170 0.000 0.000 0.242 1247 I C 2.594 178.500 176.117 -0.351 0.000 1.088 1247 I CA 1.367 62.507 61.300 -0.267 0.000 1.357 1247 I CB -0.358 37.391 38.000 -0.419 0.000 1.051 1247 I HN 0.192 nan 8.210 nan 0.000 0.409 1248 E N 1.654 121.713 120.200 -0.235 0.000 2.058 1248 E HA -0.238 4.112 4.350 0.000 0.000 0.194 1248 E C 2.097 178.691 176.600 -0.011 0.000 0.997 1248 E CA 1.932 58.303 56.400 -0.048 0.000 0.801 1248 E CB -0.232 29.575 29.700 0.178 0.000 0.746 1248 E HN 0.413 nan 8.360 nan 0.000 0.450 1249 A N 1.223 124.068 122.820 0.041 0.000 1.877 1249 A HA -0.151 4.169 4.320 0.000 0.000 0.216 1249 A C 2.419 180.047 177.584 0.072 0.000 1.186 1249 A CA 1.920 54.033 52.037 0.127 0.000 0.620 1249 A CB -1.090 18.128 19.000 0.364 0.000 0.822 1249 A HN 0.559 nan 8.150 nan 0.000 0.443 1250 I N -2.809 117.785 120.570 0.040 0.000 2.493 1250 I HA -0.127 4.043 4.170 0.000 0.000 0.254 1250 I C 2.079 178.091 176.117 -0.176 0.000 1.160 1250 I CA 1.172 62.457 61.300 -0.026 0.000 1.445 1250 I CB -0.440 37.569 38.000 0.016 0.000 1.086 1250 I HN 0.202 nan 8.210 nan 0.000 0.433 1251 L N 1.073 122.173 121.223 -0.206 0.000 2.093 1251 L HA -0.123 4.217 4.340 0.000 0.000 0.208 1251 L C 2.684 179.472 176.870 -0.137 0.000 1.085 1251 L CA 1.478 56.173 54.840 -0.240 0.000 0.755 1251 L CB -0.520 41.426 42.059 -0.189 0.000 0.904 1251 L HN 0.290 nan 8.230 nan 0.000 0.435 1252 E N 0.270 120.429 120.200 -0.069 0.000 2.072 1252 E HA -0.196 4.154 4.350 0.000 0.000 0.191 1252 E C 2.268 178.839 176.600 -0.048 0.000 0.985 1252 E CA 1.162 57.540 56.400 -0.036 0.000 0.801 1252 E CB -0.035 29.666 29.700 0.002 0.000 0.750 1252 E HN 0.472 nan 8.360 nan 0.000 0.452 1253 I N 0.778 121.319 120.570 -0.048 0.000 2.252 1253 I HA -0.241 3.930 4.170 0.000 0.000 0.245 1253 I C 2.716 178.800 176.117 -0.054 0.000 1.102 1253 I CA 0.859 62.133 61.300 -0.043 0.000 1.385 1253 I CB -0.232 37.748 38.000 -0.033 0.000 1.064 1253 I HN 0.034 nan 8.210 nan 0.000 0.414 1254 R N 1.286 121.731 120.500 -0.093 0.000 2.083 1254 R HA -0.266 4.074 4.340 0.000 0.000 0.237 1254 R C 2.235 178.454 176.300 -0.134 0.000 1.137 1254 R CA 2.093 58.140 56.100 -0.087 0.000 0.951 1254 R CB -0.199 29.947 30.300 -0.256 0.000 0.851 1254 R HN 0.190 nan 8.270 nan 0.000 0.434 1255 E N 0.160 120.281 120.200 -0.132 0.000 2.038 1255 E HA -0.177 4.173 4.350 0.000 0.000 0.195 1255 E C 1.845 178.361 176.600 -0.141 0.000 1.000 1255 E CA 1.672 57.996 56.400 -0.127 0.000 0.803 1255 E CB -0.470 29.179 29.700 -0.085 0.000 0.750 1255 E HN 0.222 nan 8.360 nan 0.000 0.448 1256 V N -0.111 119.745 119.914 -0.096 0.000 2.515 1256 V HA -0.118 4.002 4.120 0.000 0.000 0.250 1256 V C 1.989 178.051 176.094 -0.054 0.000 1.058 1256 V CA 2.045 64.306 62.300 -0.064 0.000 1.064 1256 V CB -0.368 31.442 31.823 -0.021 0.000 0.675 1256 V HN 0.441 nan 8.190 nan 0.000 0.461 1257 A N -0.148 122.618 122.820 -0.090 0.000 2.021 1257 A HA -0.055 4.265 4.320 0.000 0.000 0.216 1257 A C 2.465 179.767 177.584 -0.470 0.000 1.163 1257 A CA 1.473 53.471 52.037 -0.066 0.000 0.676 1257 A CB -0.673 18.347 19.000 0.034 0.000 0.818 1257 A HN 0.806 nan 8.150 nan 0.000 0.453 1258 S N 1.901 117.132 115.700 -0.782 0.000 2.389 1258 S HA -0.347 4.123 4.470 0.000 0.000 0.231 1258 S C 1.879 176.031 174.600 -0.747 0.000 1.052 1258 S CA 1.892 59.377 58.200 -1.192 0.000 1.053 1258 S CB -0.720 62.137 63.200 -0.572 0.000 0.886 1258 S HN 0.794 nan 8.310 nan 0.000 0.456 1259 K N 0.327 120.386 120.400 -0.569 0.000 2.360 1259 K HA -0.092 4.229 4.320 0.000 0.000 0.201 1259 K C 1.118 177.377 176.600 -0.569 0.000 1.046 1259 K CA 1.323 57.275 56.287 -0.560 0.000 0.945 1259 K CB -0.512 31.578 32.500 -0.683 0.000 0.750 1259 K HN 0.620 nan 8.250 nan 0.000 0.464 1260 Y N 0.113 120.303 120.300 -0.182 0.000 2.458 1260 Y HA 0.193 4.743 4.550 0.000 0.000 0.256 1260 Y C 0.049 175.992 175.900 0.072 0.000 1.159 1260 Y CA -1.007 57.060 58.100 -0.055 0.000 1.261 1260 Y CB 0.116 38.550 38.460 -0.044 0.000 1.119 1260 Y HN -0.086 nan 8.280 nan 0.000 0.524 1261 Y N 2.200 122.544 120.300 0.074 0.000 2.620 1261 Y HA 0.012 4.562 4.550 0.000 0.000 0.330 1261 Y C 0.521 176.441 175.900 0.033 0.000 1.186 1261 Y CA -0.816 57.312 58.100 0.046 0.000 1.467 1261 Y CB 0.426 38.900 38.460 0.023 0.000 1.262 1261 Y HN 0.085 nan 8.280 nan 0.000 0.550 1262 E N 1.559 121.869 120.200 0.183 0.000 2.383 1262 E HA 0.099 4.449 4.350 0.000 0.000 0.264 1262 E C -0.409 176.231 176.600 0.067 0.000 1.050 1262 E CA -0.067 56.391 56.400 0.097 0.000 0.896 1262 E CB 0.549 30.283 29.700 0.058 0.000 0.982 1262 E HN 0.397 nan 8.360 nan 0.000 0.424 1263 T N 3.035 117.616 114.554 0.046 0.000 2.817 1263 T HA 0.358 4.708 4.350 0.000 0.000 0.293 1263 T C 0.675 175.379 174.700 0.007 0.000 0.964 1263 T CA -0.536 61.581 62.100 0.028 0.000 1.085 1263 T CB -0.036 68.847 68.868 0.025 0.000 0.921 1263 T HN 0.357 nan 8.240 nan 0.000 0.502 1264 I N 0.000 120.565 120.570 -0.009 0.000 2.984 1264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1264 I CA 0.000 61.282 61.300 -0.031 0.000 1.566 1264 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494