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 1nju_1_C DATA FIRST_RESID 1004 DATA SEQUENCE DEQQSQAVAP VYVGGFLARY DQSPDEAELL LPRDVVEHWL HAQXXXXXXL DATA SEQUENCE SVALPLNINH DDTAVVGHVA AMQSVRDGLF CLGCVTSPRF LEIVRRASEK DATA SEQUENCE SELVSRGPVS PLQPDKVVEF LSGSYAGLSL SSRRCDDXXX XXXXXXXXTT DATA SEQUENCE PFKHVALCSV GRRRGTLAVY GRDPEWVTQR FPDLTAADRD GLRAQWQXXX DATA SEQUENCE XXXXXXSGDP FRSDSYGLLG NSVDALYIRE RLPKLRYDKQ LVGVTERESY DATA SEQUENCE VKA 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 1004 D HA 0.000 nan 4.640 nan 0.000 0.175 1004 D C 0.000 176.281 176.300 -0.032 0.000 2.045 1004 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 1004 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 1005 E N 0.603 120.784 120.200 -0.031 0.000 2.110 1005 E HA 0.043 4.392 4.350 -0.000 0.000 0.193 1005 E C 1.606 178.185 176.600 -0.035 0.000 0.950 1005 E CA 0.371 56.754 56.400 -0.029 0.000 0.840 1005 E CB 0.188 29.874 29.700 -0.024 0.000 0.809 1005 E HN 0.151 nan 8.360 nan 0.000 0.465 1006 Q N 1.336 121.113 119.800 -0.038 0.000 2.364 1006 Q HA -0.204 4.136 4.340 -0.000 0.000 0.209 1006 Q C 2.003 177.969 176.000 -0.057 0.000 0.977 1006 Q CA 1.065 56.840 55.803 -0.045 0.000 0.885 1006 Q CB 0.088 28.799 28.738 -0.044 0.000 0.941 1006 Q HN 0.207 nan 8.270 nan 0.000 0.464 1007 Q N -0.972 118.794 119.800 -0.056 0.000 2.472 1007 Q HA -0.022 4.317 4.340 -0.000 0.000 0.208 1007 Q C 1.434 177.394 176.000 -0.067 0.000 0.958 1007 Q CA 0.901 56.663 55.803 -0.067 0.000 0.932 1007 Q CB 0.185 28.886 28.738 -0.063 0.000 1.007 1007 Q HN 0.230 nan 8.270 nan 0.000 0.508 1008 S N -0.912 114.755 115.700 -0.055 0.000 2.497 1008 S HA 0.061 4.531 4.470 -0.000 0.000 0.218 1008 S C 1.382 175.951 174.600 -0.052 0.000 1.023 1008 S CA 0.047 58.218 58.200 -0.049 0.000 0.913 1008 S CB 0.230 63.409 63.200 -0.036 0.000 0.800 1008 S HN 0.453 nan 8.310 nan 0.000 0.505 1009 Q N 0.426 120.193 119.800 -0.054 0.000 2.269 1009 Q HA 0.200 4.540 4.340 -0.000 0.000 0.201 1009 Q C 2.334 178.288 176.000 -0.076 0.000 0.946 1009 Q CA 1.043 56.812 55.803 -0.056 0.000 0.877 1009 Q CB -0.187 28.519 28.738 -0.053 0.000 0.963 1009 Q HN 0.596 nan 8.270 nan 0.000 0.472 1010 A N 1.136 123.902 122.820 -0.089 0.000 1.897 1010 A HA -0.086 4.233 4.320 -0.000 0.000 0.215 1010 A C 1.994 179.504 177.584 -0.124 0.000 1.181 1010 A CA 1.355 53.323 52.037 -0.115 0.000 0.620 1010 A CB -0.486 18.440 19.000 -0.123 0.000 0.821 1010 A HN 0.286 nan 8.150 nan 0.000 0.443 1011 V N -2.833 117.015 119.914 -0.110 0.000 3.350 1011 V HA 0.637 4.756 4.120 -0.000 0.000 0.354 1011 V C 0.603 176.646 176.094 -0.084 0.000 1.257 1011 V CA -0.377 61.856 62.300 -0.111 0.000 1.323 1011 V CB -1.570 30.192 31.823 -0.102 0.000 1.201 1011 V HN 0.555 nan 8.190 nan 0.000 0.447 1012 A N 1.027 123.799 122.820 -0.080 0.000 2.279 1012 A HA 0.815 5.135 4.320 -0.000 0.000 0.303 1012 A C -2.434 175.100 177.584 -0.083 0.000 1.108 1012 A CA -1.937 50.063 52.037 -0.062 0.000 0.830 1012 A CB 0.071 19.043 19.000 -0.046 0.000 1.106 1012 A HN 0.436 nan 8.150 nan 0.000 0.493 1013 P HA 0.190 nan 4.420 nan 0.000 0.261 1013 P C -0.859 176.285 177.300 -0.260 0.000 1.183 1013 P CA 0.309 63.295 63.100 -0.189 0.000 0.761 1013 P CB 0.403 31.974 31.700 -0.215 0.000 0.785 1014 V N 5.391 125.152 119.914 -0.256 0.000 2.483 1014 V HA 0.308 4.428 4.120 -0.000 0.000 0.295 1014 V C -0.293 175.638 176.094 -0.272 0.000 1.035 1014 V CA -0.462 61.745 62.300 -0.154 0.000 0.896 1014 V CB 0.791 32.607 31.823 -0.011 0.000 0.986 1014 V HN 0.383 nan 8.190 nan 0.000 0.447 1015 Y N 2.741 123.071 120.300 0.050 0.000 2.361 1015 Y HA 0.657 5.207 4.550 -0.001 0.000 0.332 1015 Y C 0.164 176.078 175.900 0.025 0.000 1.101 1015 Y CA -0.545 57.556 58.100 0.002 0.000 1.137 1015 Y CB 1.922 40.342 38.460 -0.067 0.000 1.207 1015 Y HN 0.408 nan 8.280 nan 0.000 0.463 1016 V N 2.332 122.279 119.914 0.056 0.000 2.656 1016 V HA 0.953 5.073 4.120 -0.000 0.000 0.307 1016 V C -0.490 175.520 176.094 -0.140 0.000 1.051 1016 V CA -0.244 61.963 62.300 -0.154 0.000 0.893 1016 V CB 1.566 33.202 31.823 -0.311 0.000 0.999 1016 V HN 0.876 nan 8.190 nan 0.000 0.426 1017 G N 3.002 111.713 108.800 -0.148 0.000 2.660 1017 G HA2 0.895 4.855 3.960 -0.000 0.000 0.294 1017 G HA3 0.895 4.855 3.960 -0.000 0.000 0.294 1017 G C -0.430 174.275 174.900 -0.326 0.000 1.369 1017 G CA -0.254 44.717 45.100 -0.215 0.000 0.912 1017 G HN 1.623 nan 8.290 nan 0.000 0.479 1018 G N -1.150 106.954 108.800 -1.160 0.000 2.321 1018 G HA2 0.455 4.415 3.960 -0.000 0.000 0.298 1018 G HA3 0.455 4.415 3.960 -0.000 0.000 0.298 1018 G C -1.459 172.646 174.900 -1.323 0.000 1.385 1018 G CA -1.004 43.466 45.100 -1.050 0.000 0.856 1018 G HN 0.547 nan 8.290 nan 0.000 0.584 1019 F N 0.110 119.667 119.950 -0.655 0.000 2.399 1019 F HA 0.480 5.007 4.527 -0.001 0.000 0.342 1019 F C 1.712 177.346 175.800 -0.276 0.000 1.106 1019 F CA -0.436 57.325 58.000 -0.398 0.000 1.196 1019 F CB 1.452 40.326 39.000 -0.210 0.000 1.163 1019 F HN 0.229 nan 8.300 nan 0.000 0.547 1020 L N 2.194 123.401 121.223 -0.028 0.000 2.513 1020 L HA 0.403 4.742 4.340 -0.000 0.000 0.222 1020 L C 0.457 177.339 176.870 0.020 0.000 1.096 1020 L CA 0.117 54.941 54.840 -0.027 0.000 0.857 1020 L CB -0.071 41.951 42.059 -0.061 0.000 1.026 1020 L HN 0.684 nan 8.230 nan 0.000 0.469 1021 A N -0.143 122.681 122.820 0.007 0.000 2.594 1021 A HA 0.683 5.003 4.320 -0.000 0.000 0.296 1021 A C -1.227 176.212 177.584 -0.242 0.000 1.061 1021 A CA -0.686 51.313 52.037 -0.062 0.000 0.689 1021 A CB 1.379 20.364 19.000 -0.025 0.000 1.280 1021 A HN -0.058 nan 8.150 nan 0.000 0.406 1022 R N 1.844 122.193 120.500 -0.251 0.000 2.337 1022 R HA 0.321 4.661 4.340 -0.000 0.000 0.319 1022 R C -0.344 175.834 176.300 -0.204 0.000 0.954 1022 R CA -0.469 55.401 56.100 -0.382 0.000 0.840 1022 R CB 0.598 30.715 30.300 -0.305 0.000 1.164 1022 R HN 0.813 nan 8.270 nan 0.000 0.472 1023 Y N 1.144 121.398 120.300 -0.077 0.000 2.256 1023 Y HA -0.259 4.291 4.550 0.000 0.000 0.288 1023 Y C 1.847 177.721 175.900 -0.043 0.000 1.155 1023 Y CA 1.793 59.867 58.100 -0.044 0.000 1.203 1023 Y CB -0.354 38.088 38.460 -0.031 0.000 0.980 1023 Y HN 0.604 nan 8.280 nan 0.000 0.530 1024 D N -1.431 119.010 120.400 0.068 0.000 2.234 1024 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 1024 D C 0.516 176.834 176.300 0.031 0.000 0.962 1024 D CA 0.501 54.522 54.000 0.036 0.000 0.855 1024 D CB -0.349 40.450 40.800 -0.002 0.000 0.951 1024 D HN 0.066 nan 8.370 nan 0.000 0.500 1025 Q N 0.239 120.051 119.800 0.020 0.000 2.293 1025 Q HA 0.298 4.638 4.340 -0.000 0.000 0.251 1025 Q C -0.662 175.363 176.000 0.040 0.000 0.930 1025 Q CA -0.075 55.751 55.803 0.039 0.000 0.893 1025 Q CB 1.643 30.407 28.738 0.043 0.000 1.215 1025 Q HN 0.114 nan 8.270 nan 0.000 0.425 1026 S N 3.022 118.744 115.700 0.036 0.000 2.438 1026 S HA 0.496 4.965 4.470 -0.000 0.000 0.316 1026 S C -2.192 172.421 174.600 0.020 0.000 1.084 1026 S CA -1.351 56.865 58.200 0.028 0.000 1.107 1026 S CB 0.502 63.714 63.200 0.021 0.000 0.981 1026 S HN 0.273 nan 8.310 nan 0.000 0.466 1027 P HA 0.117 nan 4.420 nan 0.000 0.271 1027 P C -0.007 177.298 177.300 0.009 0.000 1.233 1027 P CA -0.107 63.005 63.100 0.019 0.000 0.795 1027 P CB 0.367 32.084 31.700 0.029 0.000 0.936 1028 D N -1.823 118.580 120.400 0.004 0.000 2.350 1028 D HA 0.014 4.654 4.640 -0.000 0.000 0.213 1028 D C -0.126 176.178 176.300 0.006 0.000 1.031 1028 D CA 0.435 54.434 54.000 -0.002 0.000 0.861 1028 D CB 0.049 40.842 40.800 -0.011 0.000 0.926 1028 D HN 0.383 nan 8.370 nan 0.000 0.520 1029 E N -0.502 119.707 120.200 0.014 0.000 2.292 1029 E HA 0.531 4.881 4.350 -0.000 0.000 0.272 1029 E C 0.143 176.756 176.600 0.021 0.000 0.881 1029 E CA -0.751 55.659 56.400 0.017 0.000 0.754 1029 E CB 2.184 31.897 29.700 0.021 0.000 1.201 1029 E HN 0.005 nan 8.360 nan 0.000 0.425 1030 A N 2.963 125.795 122.820 0.019 0.000 1.892 1030 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 1030 A C 1.821 179.423 177.584 0.030 0.000 1.188 1030 A CA 2.234 54.284 52.037 0.021 0.000 0.631 1030 A CB -0.752 18.258 19.000 0.016 0.000 0.822 1030 A HN 0.813 nan 8.150 nan 0.000 0.447 1031 E N 0.058 120.278 120.200 0.033 0.000 2.333 1031 E HA -0.154 4.196 4.350 -0.000 0.000 0.200 1031 E C 1.471 178.107 176.600 0.060 0.000 1.010 1031 E CA 1.225 57.652 56.400 0.045 0.000 0.841 1031 E CB -0.478 29.245 29.700 0.039 0.000 0.757 1031 E HN 0.637 nan 8.360 nan 0.000 0.508 1032 L N 0.769 122.024 121.223 0.054 0.000 2.558 1032 L HA 0.158 4.498 4.340 -0.000 0.000 0.225 1032 L C 0.923 177.831 176.870 0.064 0.000 1.128 1032 L CA -0.282 54.597 54.840 0.065 0.000 0.868 1032 L CB -0.043 42.049 42.059 0.056 0.000 1.006 1032 L HN 0.172 nan 8.230 nan 0.000 0.454 1033 L N 1.898 123.150 121.223 0.049 0.000 2.584 1033 L HA -0.035 4.305 4.340 -0.000 0.000 0.272 1033 L C -0.388 176.501 176.870 0.030 0.000 1.195 1033 L CA 0.319 55.180 54.840 0.035 0.000 0.920 1033 L CB 0.598 42.667 42.059 0.017 0.000 1.173 1033 L HN 0.098 nan 8.230 nan 0.000 0.489 1034 L N 7.629 128.875 121.223 0.037 0.000 2.490 1034 L HA 0.438 4.777 4.340 -0.000 0.000 0.261 1034 L C -2.275 174.639 176.870 0.072 0.000 1.232 1034 L CA -0.989 53.863 54.840 0.019 0.000 0.892 1034 L CB 1.113 43.230 42.059 0.096 0.000 1.085 1034 L HN 0.267 nan 8.230 nan 0.000 0.491 1035 P HA 0.203 nan 4.420 nan 0.000 0.274 1035 P C 0.499 177.678 177.300 -0.201 0.000 1.246 1035 P CA -0.397 62.663 63.100 -0.068 0.000 0.795 1035 P CB 1.264 32.891 31.700 -0.122 0.000 1.006 1036 R N 0.944 121.086 120.500 -0.595 0.000 2.112 1036 R HA -0.243 4.097 4.340 -0.000 0.000 0.242 1036 R C 1.832 177.924 176.300 -0.346 0.000 1.137 1036 R CA 2.857 58.413 56.100 -0.906 0.000 0.944 1036 R CB -0.784 28.904 30.300 -1.021 0.000 0.857 1036 R HN 0.649 nan 8.270 nan 0.000 0.435 1037 D N -0.698 119.543 120.400 -0.265 0.000 2.092 1037 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 1037 D C 1.814 178.010 176.300 -0.174 0.000 0.994 1037 D CA 1.535 55.430 54.000 -0.174 0.000 0.828 1037 D CB -0.550 40.144 40.800 -0.178 0.000 0.963 1037 D HN 0.115 nan 8.370 nan 0.000 0.450 1038 V N 0.403 120.149 119.914 -0.281 0.000 2.332 1038 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 1038 V C 2.665 178.451 176.094 -0.512 0.000 1.055 1038 V CA 1.380 63.383 62.300 -0.495 0.000 1.038 1038 V CB -0.449 30.962 31.823 -0.686 0.000 0.651 1038 V HN 0.215 nan 8.190 nan 0.000 0.450 1039 V N -0.272 119.508 119.914 -0.225 0.000 2.261 1039 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 1039 V C 2.615 178.854 176.094 0.241 0.000 1.047 1039 V CA 1.897 64.268 62.300 0.118 0.000 1.015 1039 V CB -0.651 31.350 31.823 0.298 0.000 0.642 1039 V HN 0.557 nan 8.190 nan 0.000 0.446 1040 E N -0.458 119.835 120.200 0.154 0.000 2.114 1040 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 1040 E C 2.106 178.862 176.600 0.260 0.000 1.008 1040 E CA 2.016 58.536 56.400 0.201 0.000 0.810 1040 E CB -0.395 29.378 29.700 0.122 0.000 0.739 1040 E HN 0.708 nan 8.360 nan 0.000 0.456 1041 H N -0.722 118.394 119.070 0.077 0.000 2.276 1041 H HA -0.111 4.444 4.556 -0.000 0.000 0.301 1041 H C 1.743 177.260 175.328 0.315 0.000 1.073 1041 H CA 1.646 57.764 56.048 0.116 0.000 1.311 1041 H CB -0.309 29.472 29.762 0.032 0.000 1.379 1041 H HN 0.188 nan 8.280 nan 0.000 0.494 1042 W N 0.886 122.275 121.300 0.149 0.000 2.321 1042 W HA -0.183 4.477 4.660 -0.001 0.000 0.306 1042 W C 2.332 178.922 176.519 0.118 0.000 1.217 1042 W CA 0.905 58.234 57.345 -0.026 0.000 1.257 1042 W CB -1.278 27.965 29.460 -0.362 0.000 1.145 1042 W HN 0.237 nan 8.180 nan 0.000 0.509 1043 L N -1.440 120.128 121.223 0.574 0.000 2.042 1043 L HA -0.283 4.056 4.340 -0.000 0.000 0.210 1043 L C 2.645 179.689 176.870 0.289 0.000 1.076 1043 L CA 1.573 56.709 54.840 0.493 0.000 0.749 1043 L CB -1.127 41.170 42.059 0.397 0.000 0.893 1043 L HN 0.089 nan 8.230 nan 0.000 0.432 1044 H N -0.087 119.062 119.070 0.131 0.000 2.290 1044 H HA -0.103 4.453 4.556 -0.000 0.000 0.298 1044 H C 1.470 176.817 175.328 0.031 0.000 1.087 1044 H CA 1.492 57.560 56.048 0.034 0.000 1.291 1044 H CB 0.191 29.900 29.762 -0.089 0.000 1.369 1044 H HN 0.333 nan 8.280 nan 0.000 0.492 1045 A N 1.221 124.138 122.820 0.162 0.000 3.105 1045 A HA 0.184 4.504 4.320 -0.000 0.000 0.272 1045 A C 0.371 177.990 177.584 0.057 0.000 1.466 1045 A CA 0.013 52.098 52.037 0.081 0.000 1.101 1045 A CB -0.124 18.909 19.000 0.055 0.000 1.065 1045 A HN 0.362 nan 8.150 nan 0.000 0.643 1054 S N 0.780 116.519 115.700 0.065 0.000 2.444 1054 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 1054 S C 0.760 175.387 174.600 0.044 0.000 1.042 1054 S CA 1.692 59.919 58.200 0.046 0.000 1.132 1054 S CB -0.112 63.112 63.200 0.040 0.000 1.099 1054 S HN 0.098 nan 8.310 nan 0.000 0.417 1055 V N 2.410 122.353 119.914 0.049 0.000 2.318 1055 V HA 0.630 4.750 4.120 -0.000 0.000 0.271 1055 V C 0.440 176.572 176.094 0.062 0.000 1.030 1055 V CA -0.550 61.775 62.300 0.041 0.000 0.844 1055 V CB -0.035 31.809 31.823 0.034 0.000 1.015 1055 V HN 0.659 nan 8.190 nan 0.000 0.460 1056 A N 6.373 129.229 122.820 0.060 0.000 2.589 1056 A HA 0.097 4.417 4.320 -0.000 0.000 0.259 1056 A C 0.124 177.781 177.584 0.121 0.000 1.000 1056 A CA 0.108 52.212 52.037 0.111 0.000 0.847 1056 A CB -0.515 18.526 19.000 0.069 0.000 0.885 1056 A HN 0.731 nan 8.150 nan 0.000 0.508 1057 L N 5.203 126.509 121.223 0.139 0.000 2.461 1057 L HA 0.262 4.601 4.340 -0.000 0.000 0.272 1057 L C -1.858 175.098 176.870 0.143 0.000 1.197 1057 L CA -0.763 54.159 54.840 0.136 0.000 0.836 1057 L CB -0.121 42.019 42.059 0.135 0.000 1.105 1057 L HN 0.435 nan 8.230 nan 0.000 0.477 1058 P HA 0.207 nan 4.420 nan 0.000 0.274 1058 P C -0.943 176.384 177.300 0.046 0.000 1.231 1058 P CA -0.330 62.825 63.100 0.092 0.000 0.790 1058 P CB 0.656 32.398 31.700 0.069 0.000 0.951 1059 L N 3.475 124.691 121.223 -0.011 0.000 2.342 1059 L HA 0.426 4.766 4.340 -0.000 0.000 0.276 1059 L C -0.466 176.304 176.870 -0.167 0.000 0.997 1059 L CA -0.521 54.270 54.840 -0.082 0.000 0.838 1059 L CB 0.762 42.776 42.059 -0.077 0.000 1.224 1059 L HN 0.515 nan 8.230 nan 0.000 0.416 1060 N N 4.873 123.417 118.700 -0.260 0.000 2.577 1060 N HA 0.498 5.238 4.740 -0.000 0.000 0.285 1060 N C -0.980 174.322 175.510 -0.346 0.000 1.309 1060 N CA -0.841 52.025 53.050 -0.307 0.000 0.798 1060 N CB 1.207 39.486 38.487 -0.346 0.000 1.463 1060 N HN 0.169 nan 8.380 nan 0.000 0.518 1061 I N 0.862 121.232 120.570 -0.333 0.000 2.325 1061 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 1061 I C 0.957 176.957 176.117 -0.194 0.000 1.019 1061 I CA -0.093 61.008 61.300 -0.332 0.000 1.302 1061 I CB -0.488 37.333 38.000 -0.299 0.000 1.401 1061 I HN 0.890 nan 8.210 nan 0.000 0.485 1062 N N 6.379 124.975 118.700 -0.174 0.000 2.701 1062 N HA -0.272 4.468 4.740 -0.000 0.000 0.257 1062 N C 0.276 175.744 175.510 -0.070 0.000 0.969 1062 N CA 0.657 53.634 53.050 -0.122 0.000 0.786 1062 N CB -0.540 37.983 38.487 0.060 0.000 0.917 1062 N HN 0.760 nan 8.380 nan 0.000 0.541 1063 H N -3.033 116.019 119.070 -0.029 0.000 3.641 1063 H HA -0.203 4.352 4.556 -0.000 0.000 0.193 1063 H C -0.101 175.199 175.328 -0.046 0.000 1.013 1063 H CA 1.473 57.518 56.048 -0.005 0.000 1.212 1063 H CB -1.388 28.462 29.762 0.147 0.000 1.089 1063 H HN 0.546 nan 8.280 nan 0.000 0.339 1064 D N 2.329 122.733 120.400 0.007 0.000 2.346 1064 D HA 0.028 4.668 4.640 -0.000 0.000 0.260 1064 D C 0.759 177.011 176.300 -0.080 0.000 1.252 1064 D CA 0.052 54.042 54.000 -0.016 0.000 0.895 1064 D CB 0.523 41.304 40.800 -0.031 0.000 1.097 1064 D HN 0.245 nan 8.370 nan 0.000 0.489 1065 D N 1.630 122.006 120.400 -0.039 0.000 2.384 1065 D HA -0.160 4.480 4.640 -0.000 0.000 0.222 1065 D C 1.641 177.884 176.300 -0.096 0.000 0.976 1065 D CA 0.764 54.732 54.000 -0.053 0.000 0.915 1065 D CB -0.475 40.326 40.800 0.001 0.000 0.896 1065 D HN 0.477 nan 8.370 nan 0.000 0.523 1066 T N -3.154 111.320 114.554 -0.133 0.000 3.060 1066 T HA 0.372 4.722 4.350 -0.000 0.000 0.249 1066 T C 1.208 175.675 174.700 -0.388 0.000 1.079 1066 T CA 0.077 62.050 62.100 -0.212 0.000 1.013 1066 T CB 0.069 68.822 68.868 -0.192 0.000 0.975 1066 T HN 0.109 nan 8.240 nan 0.000 0.518 1067 A N 1.631 124.267 122.820 -0.306 0.000 3.159 1067 A HA 0.651 4.971 4.320 -0.000 0.000 0.301 1067 A C 0.155 177.679 177.584 -0.100 0.000 1.271 1067 A CA -0.573 51.277 52.037 -0.311 0.000 0.998 1067 A CB -0.287 18.636 19.000 -0.128 0.000 1.101 1067 A HN 0.388 nan 8.150 nan 0.000 0.610 1068 V N 1.213 121.082 119.914 -0.075 0.000 2.470 1068 V HA 0.142 4.261 4.120 -0.000 0.000 0.276 1068 V C 1.405 177.536 176.094 0.061 0.000 1.040 1068 V CA 0.467 62.744 62.300 -0.039 0.000 1.008 1068 V CB 0.766 32.576 31.823 -0.023 0.000 0.990 1068 V HN 0.632 nan 8.190 nan 0.000 0.477 1069 V N 1.548 121.405 119.914 -0.095 0.000 3.645 1069 V HA 0.791 4.910 4.120 -0.000 0.000 0.275 1069 V C 0.726 176.793 176.094 -0.045 0.000 1.356 1069 V CA 1.008 63.214 62.300 -0.156 0.000 1.051 1069 V CB -0.008 31.427 31.823 -0.647 0.000 0.828 1069 V HN 1.025 nan 8.190 nan 0.000 0.441 1070 G N 0.238 109.026 108.800 -0.020 0.000 2.474 1070 G HA2 0.501 4.461 3.960 -0.000 0.000 0.234 1070 G HA3 0.501 4.461 3.960 -0.000 0.000 0.234 1070 G C -1.216 173.751 174.900 0.111 0.000 1.204 1070 G CA 0.006 45.133 45.100 0.044 0.000 0.939 1070 G HN 0.976 nan 8.290 nan 0.000 0.491 1071 H N -1.711 117.355 119.070 -0.008 0.000 2.990 1071 H HA 0.680 5.236 4.556 0.000 0.000 0.343 1071 H C -1.702 173.640 175.328 0.024 0.000 1.270 1071 H CA -0.792 55.264 56.048 0.012 0.000 1.118 1071 H CB 1.292 31.073 29.762 0.031 0.000 1.861 1071 H HN 0.526 nan 8.280 nan 0.000 0.544 1072 V N 1.626 121.579 119.914 0.065 0.000 2.385 1072 V HA 0.335 4.455 4.120 -0.000 0.000 0.269 1072 V C 1.190 177.356 176.094 0.120 0.000 1.043 1072 V CA 0.373 62.680 62.300 0.012 0.000 0.906 1072 V CB 0.451 32.292 31.823 0.030 0.000 0.995 1072 V HN 0.982 nan 8.190 nan 0.000 0.467 1073 A N 4.377 127.241 122.820 0.073 0.000 2.095 1073 A HA 0.724 5.044 4.320 -0.000 0.000 0.212 1073 A C 1.003 178.714 177.584 0.211 0.000 1.162 1073 A CA 0.834 53.002 52.037 0.217 0.000 0.753 1073 A CB 0.217 19.371 19.000 0.257 0.000 0.840 1073 A HN 1.074 nan 8.150 nan 0.000 0.468 1074 A N -0.468 122.450 122.820 0.164 0.000 2.520 1074 A HA 0.757 5.077 4.320 -0.000 0.000 0.298 1074 A C -0.914 176.722 177.584 0.087 0.000 1.051 1074 A CA -0.379 51.755 52.037 0.162 0.000 0.690 1074 A CB 1.054 20.220 19.000 0.277 0.000 1.281 1074 A HN 0.101 nan 8.150 nan 0.000 0.402 1075 M N 1.605 121.246 119.600 0.069 0.000 2.271 1075 M HA 0.461 4.941 4.480 -0.000 0.000 0.285 1075 M C -1.106 175.226 176.300 0.055 0.000 1.059 1075 M CA -0.122 55.186 55.300 0.013 0.000 0.940 1075 M CB 2.012 34.579 32.600 -0.056 0.000 1.636 1075 M HN 0.935 nan 8.290 nan 0.000 0.460 1076 Q N 1.381 121.225 119.800 0.073 0.000 2.281 1076 Q HA 0.395 4.734 4.340 -0.000 0.000 0.263 1076 Q C -1.402 174.672 176.000 0.124 0.000 0.989 1076 Q CA -0.190 55.669 55.803 0.093 0.000 0.852 1076 Q CB 2.425 31.209 28.738 0.077 0.000 1.337 1076 Q HN 0.721 nan 8.270 nan 0.000 0.418 1077 S N 2.591 118.386 115.700 0.159 0.000 2.499 1077 S HA 0.591 5.061 4.470 -0.000 0.000 0.275 1077 S C -0.210 174.521 174.600 0.217 0.000 1.257 1077 S CA -0.179 58.165 58.200 0.241 0.000 1.050 1077 S CB 0.204 63.570 63.200 0.276 0.000 0.937 1077 S HN 0.540 nan 8.310 nan 0.000 0.490 1078 V N 3.876 123.948 119.914 0.264 0.000 3.164 1078 V HA 0.703 4.823 4.120 -0.000 0.000 0.313 1078 V C 1.325 177.580 176.094 0.268 0.000 1.188 1078 V CA -0.944 61.480 62.300 0.207 0.000 1.058 1078 V CB 1.112 33.024 31.823 0.149 0.000 1.110 1078 V HN 0.803 nan 8.190 nan 0.000 0.453 1079 R N 0.426 121.036 120.500 0.182 0.000 2.119 1079 R HA -0.153 4.187 4.340 -0.000 0.000 0.246 1079 R C 1.447 177.874 176.300 0.212 0.000 1.146 1079 R CA 2.832 59.032 56.100 0.166 0.000 0.962 1079 R CB -0.647 29.711 30.300 0.097 0.000 0.863 1079 R HN 0.910 nan 8.270 nan 0.000 0.442 1080 D N -1.462 119.021 120.400 0.138 0.000 2.360 1080 D HA 0.235 4.874 4.640 -0.000 0.000 0.210 1080 D C 0.561 176.660 176.300 -0.336 0.000 1.047 1080 D CA 1.051 55.028 54.000 -0.038 0.000 0.854 1080 D CB 1.079 41.764 40.800 -0.192 0.000 0.936 1080 D HN 0.424 nan 8.370 nan 0.000 0.514 1081 G N 0.516 109.095 108.800 -0.368 0.000 2.327 1081 G HA2 0.238 4.198 3.960 -0.000 0.000 0.291 1081 G HA3 0.238 4.198 3.960 -0.000 0.000 0.291 1081 G C -2.085 172.641 174.900 -0.290 0.000 1.290 1081 G CA -0.971 43.485 45.100 -1.073 0.000 0.857 1081 G HN 0.058 nan 8.290 nan 0.000 0.520 1082 L N 0.720 121.813 121.223 -0.217 0.000 2.281 1082 L HA 0.824 5.164 4.340 -0.000 0.000 0.285 1082 L C -0.853 176.095 176.870 0.130 0.000 1.074 1082 L CA -0.904 53.969 54.840 0.056 0.000 0.817 1082 L CB 0.385 42.459 42.059 0.024 0.000 1.168 1082 L HN 0.495 nan 8.230 nan 0.000 0.434 1083 F N 6.051 125.916 119.950 -0.142 0.000 2.480 1083 F HA 0.652 5.179 4.527 -0.001 0.000 0.329 1083 F C -0.065 175.567 175.800 -0.281 0.000 1.091 1083 F CA -0.543 57.198 58.000 -0.432 0.000 0.972 1083 F CB 1.169 39.716 39.000 -0.755 0.000 1.150 1083 F HN 0.821 nan 8.300 nan 0.000 0.467 1084 C N 7.048 125.939 119.300 -0.682 0.000 2.889 1084 C HA 0.848 5.307 4.460 -0.000 0.000 0.307 1084 C C -1.998 172.745 174.990 -0.412 0.000 1.251 1084 C CA -0.967 57.843 59.018 -0.347 0.000 1.593 1084 C CB 1.400 28.971 27.740 -0.281 0.000 2.104 1084 C HN 0.883 nan 8.230 nan 0.000 0.476 1085 L N 3.174 124.336 121.223 -0.102 0.000 2.441 1085 L HA 0.796 5.136 4.340 -0.000 0.000 0.270 1085 L C 0.097 176.960 176.870 -0.012 0.000 0.973 1085 L CA 0.529 55.351 54.840 -0.030 0.000 0.842 1085 L CB 0.982 43.120 42.059 0.133 0.000 1.239 1085 L HN 1.286 nan 8.230 nan 0.000 0.406 1086 G N 3.044 111.810 108.800 -0.057 0.000 2.816 1086 G HA2 0.722 4.682 3.960 -0.000 0.000 0.288 1086 G HA3 0.722 4.682 3.960 -0.000 0.000 0.288 1086 G C -1.236 173.603 174.900 -0.101 0.000 1.334 1086 G CA -0.449 44.591 45.100 -0.101 0.000 0.978 1086 G HN 0.794 nan 8.290 nan 0.000 0.493 1087 C N -0.783 118.357 119.300 -0.265 0.000 2.535 1087 C HA 0.713 5.173 4.460 -0.000 0.000 0.319 1087 C C -0.233 174.613 174.990 -0.240 0.000 1.171 1087 C CA -1.050 57.769 59.018 -0.331 0.000 1.394 1087 C CB 0.644 28.079 27.740 -0.509 0.000 1.990 1087 C HN 0.537 nan 8.230 nan 0.000 0.466 1088 V N 3.801 123.622 119.914 -0.154 0.000 2.427 1088 V HA 0.447 4.566 4.120 -0.000 0.000 0.268 1088 V C 1.334 177.389 176.094 -0.066 0.000 1.046 1088 V CA 1.008 63.285 62.300 -0.038 0.000 0.970 1088 V CB 0.789 32.670 31.823 0.095 0.000 1.001 1088 V HN 1.150 nan 8.190 nan 0.000 0.476 1089 T N -0.190 114.354 114.554 -0.016 0.000 2.989 1089 T HA 0.063 4.413 4.350 -0.000 0.000 0.250 1089 T C 1.140 175.853 174.700 0.022 0.000 0.981 1089 T CA 0.574 62.669 62.100 -0.007 0.000 0.980 1089 T CB 0.106 68.994 68.868 0.034 0.000 1.133 1089 T HN 0.601 nan 8.240 nan 0.000 0.489 1090 S N 4.675 120.405 115.700 0.051 0.000 2.998 1090 S HA 0.051 4.520 4.470 -0.000 0.000 0.348 1090 S C -0.709 173.907 174.600 0.025 0.000 1.210 1090 S CA -0.638 57.598 58.200 0.060 0.000 1.118 1090 S CB 0.565 63.814 63.200 0.081 0.000 0.832 1090 S HN 0.336 nan 8.310 nan 0.000 0.516 1091 P HA -0.083 nan 4.420 nan 0.000 0.221 1091 P C 1.341 178.610 177.300 -0.051 0.000 1.150 1091 P CA 0.735 63.819 63.100 -0.026 0.000 0.800 1091 P CB 0.149 31.843 31.700 -0.010 0.000 0.787 1092 R N -1.238 119.252 120.500 -0.017 0.000 2.066 1092 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 1092 R C 2.326 178.512 176.300 -0.190 0.000 1.131 1092 R CA 1.254 57.339 56.100 -0.025 0.000 0.955 1092 R CB -1.021 29.362 30.300 0.139 0.000 0.851 1092 R HN 0.055 nan 8.270 nan 0.000 0.432 1093 F N 0.886 120.498 119.950 -0.564 0.000 2.060 1093 F HA -0.119 4.407 4.527 -0.001 0.000 0.295 1093 F C 1.662 177.229 175.800 -0.387 0.000 1.120 1093 F CA 1.472 59.004 58.000 -0.780 0.000 1.205 1093 F CB -0.541 37.942 39.000 -0.861 0.000 0.986 1093 F HN -0.052 nan 8.300 nan 0.000 0.470 1094 L N 0.197 121.195 121.223 -0.376 0.000 2.081 1094 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 1094 L C 2.463 179.118 176.870 -0.359 0.000 1.080 1094 L CA 1.888 56.489 54.840 -0.399 0.000 0.754 1094 L CB -0.817 41.122 42.059 -0.199 0.000 0.893 1094 L HN 0.217 nan 8.230 nan 0.000 0.433 1095 E N 0.795 120.837 120.200 -0.264 0.000 2.106 1095 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 1095 E C 2.049 178.490 176.600 -0.265 0.000 0.984 1095 E CA 1.326 57.596 56.400 -0.217 0.000 0.806 1095 E CB -0.185 29.431 29.700 -0.139 0.000 0.750 1095 E HN 0.422 nan 8.360 nan 0.000 0.458 1096 I N -0.312 120.076 120.570 -0.304 0.000 2.142 1096 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 1096 I C 2.230 178.082 176.117 -0.441 0.000 1.078 1096 I CA 1.004 62.122 61.300 -0.303 0.000 1.343 1096 I CB -0.289 37.564 38.000 -0.245 0.000 1.046 1096 I HN 0.047 nan 8.210 nan 0.000 0.405 1097 V N 0.904 120.456 119.914 -0.605 0.000 2.324 1097 V HA -0.317 3.803 4.120 -0.000 0.000 0.250 1097 V C 2.658 178.345 176.094 -0.678 0.000 1.060 1097 V CA 1.813 63.675 62.300 -0.731 0.000 1.042 1097 V CB -0.869 30.527 31.823 -0.712 0.000 0.650 1097 V HN 0.423 nan 8.190 nan 0.000 0.450 1098 R N 0.020 120.243 120.500 -0.462 0.000 2.081 1098 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 1098 R C 2.516 178.610 176.300 -0.343 0.000 1.131 1098 R CA 1.455 57.345 56.100 -0.350 0.000 0.960 1098 R CB -0.233 29.916 30.300 -0.253 0.000 0.856 1098 R HN 0.461 nan 8.270 nan 0.000 0.436 1099 R N -0.092 120.210 120.500 -0.331 0.000 2.066 1099 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 1099 R C 2.268 178.372 176.300 -0.327 0.000 1.131 1099 R CA 1.327 57.263 56.100 -0.273 0.000 0.955 1099 R CB -0.653 29.513 30.300 -0.223 0.000 0.851 1099 R HN 0.221 nan 8.270 nan 0.000 0.432 1100 A N 1.817 124.347 122.820 -0.483 0.000 1.902 1100 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 1100 A C 2.399 179.659 177.584 -0.540 0.000 1.181 1100 A CA 2.043 53.761 52.037 -0.533 0.000 0.623 1100 A CB -0.666 17.876 19.000 -0.763 0.000 0.818 1100 A HN 0.480 nan 8.150 nan 0.000 0.443 1101 S N 0.155 115.406 115.700 -0.747 0.000 2.387 1101 S HA -0.232 4.238 4.470 -0.000 0.000 0.230 1101 S C 1.502 176.004 174.600 -0.164 0.000 1.035 1101 S CA 1.545 59.528 58.200 -0.362 0.000 1.014 1101 S CB -0.526 62.498 63.200 -0.294 0.000 0.836 1101 S HN 0.582 nan 8.310 nan 0.000 0.466 1102 E N 1.261 121.349 120.200 -0.187 0.000 2.265 1102 E HA -0.004 4.345 4.350 -0.000 0.000 0.196 1102 E C 1.141 177.693 176.600 -0.081 0.000 0.996 1102 E CA 0.754 57.084 56.400 -0.117 0.000 0.832 1102 E CB -0.112 29.515 29.700 -0.120 0.000 0.756 1102 E HN 0.540 nan 8.360 nan 0.000 0.491 1103 K N 0.711 121.059 120.400 -0.088 0.000 2.437 1103 K HA 0.120 4.440 4.320 -0.000 0.000 0.205 1103 K C 0.329 176.925 176.600 -0.007 0.000 1.026 1103 K CA -0.055 56.204 56.287 -0.048 0.000 1.153 1103 K CB 0.721 33.187 32.500 -0.057 0.000 0.863 1103 K HN -0.121 nan 8.250 nan 0.000 0.502 1104 S N 0.779 116.487 115.700 0.014 0.000 2.438 1104 S HA 0.203 4.673 4.470 -0.000 0.000 0.316 1104 S C 0.781 175.399 174.600 0.029 0.000 1.084 1104 S CA -0.477 57.755 58.200 0.055 0.000 1.107 1104 S CB 1.182 64.468 63.200 0.143 0.000 0.981 1104 S HN 0.158 nan 8.310 nan 0.000 0.466 1105 E N 2.902 123.112 120.200 0.018 0.000 2.265 1105 E HA -0.123 4.226 4.350 -0.000 0.000 0.196 1105 E C 1.555 178.162 176.600 0.012 0.000 0.996 1105 E CA 0.748 57.153 56.400 0.009 0.000 0.832 1105 E CB -0.060 29.643 29.700 0.005 0.000 0.756 1105 E HN 0.710 nan 8.360 nan 0.000 0.491 1106 L N 0.362 121.595 121.223 0.015 0.000 2.017 1106 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 1106 L C 2.160 179.044 176.870 0.023 0.000 1.073 1106 L CA 1.335 56.183 54.840 0.012 0.000 0.745 1106 L CB -0.209 41.849 42.059 -0.002 0.000 0.894 1106 L HN -0.068 nan 8.230 nan 0.000 0.432 1107 V N -1.007 118.929 119.914 0.036 0.000 2.490 1107 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 1107 V C 2.569 178.676 176.094 0.022 0.000 1.061 1107 V CA 1.731 64.054 62.300 0.038 0.000 1.064 1107 V CB -0.567 31.288 31.823 0.054 0.000 0.670 1107 V HN 0.484 nan 8.190 nan 0.000 0.461 1108 S N -0.496 115.212 115.700 0.014 0.000 2.368 1108 S HA -0.156 4.313 4.470 -0.000 0.000 0.224 1108 S C 2.069 176.676 174.600 0.012 0.000 1.029 1108 S CA 1.160 59.364 58.200 0.006 0.000 0.988 1108 S CB -0.310 62.891 63.200 0.001 0.000 0.838 1108 S HN 0.516 nan 8.310 nan 0.000 0.462 1109 R N 0.872 121.381 120.500 0.015 0.000 2.200 1109 R HA 0.006 4.345 4.340 -0.000 0.000 0.234 1109 R C 1.404 177.719 176.300 0.025 0.000 1.127 1109 R CA 0.545 56.655 56.100 0.016 0.000 0.989 1109 R CB -0.666 29.643 30.300 0.015 0.000 0.869 1109 R HN 0.480 nan 8.270 nan 0.000 0.459 1110 G N 0.697 109.518 108.800 0.035 0.000 2.804 1110 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.230 1110 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.230 1110 G C -2.362 172.585 174.900 0.078 0.000 1.386 1110 G CA -0.485 44.648 45.100 0.056 0.000 0.875 1110 G HN 0.132 nan 8.290 nan 0.000 0.557 1111 P HA 0.507 nan 4.420 nan 0.000 0.289 1111 P C 0.634 177.953 177.300 0.032 0.000 1.299 1111 P CA 0.276 63.437 63.100 0.102 0.000 0.766 1111 P CB 0.452 32.247 31.700 0.158 0.000 1.226 1112 V N -3.602 116.307 119.914 -0.009 0.000 2.953 1112 V HA 0.176 4.296 4.120 -0.000 0.000 0.304 1112 V C 1.974 178.056 176.094 -0.020 0.000 1.073 1112 V CA 0.308 62.597 62.300 -0.017 0.000 1.064 1112 V CB -0.295 31.510 31.823 -0.030 0.000 1.047 1112 V HN 0.866 nan 8.190 nan 0.000 0.478 1113 S N 2.881 118.574 115.700 -0.012 0.000 2.498 1113 S HA -0.254 4.216 4.470 -0.000 0.000 0.391 1113 S C 0.463 175.059 174.600 -0.006 0.000 1.216 1113 S CA 2.932 61.127 58.200 -0.008 0.000 1.870 1113 S CB -1.599 61.595 63.200 -0.010 0.000 1.585 1113 S HN 1.086 nan 8.310 nan 0.000 0.491 1114 P HA 0.353 nan 4.420 nan 0.000 0.252 1114 P C 0.245 177.543 177.300 -0.004 0.000 1.211 1114 P CA -0.002 63.096 63.100 -0.002 0.000 0.824 1114 P CB -0.082 31.620 31.700 0.004 0.000 1.077 1115 L N 1.784 122.992 121.223 -0.026 0.000 2.461 1115 L HA 0.075 4.414 4.340 -0.000 0.000 0.272 1115 L C 1.100 177.981 176.870 0.018 0.000 1.197 1115 L CA -0.233 54.581 54.840 -0.044 0.000 0.836 1115 L CB 0.214 42.148 42.059 -0.209 0.000 1.105 1115 L HN 0.102 nan 8.230 nan 0.000 0.477 1116 Q N 3.575 123.406 119.800 0.052 0.000 2.261 1116 Q HA 0.392 4.732 4.340 -0.000 0.000 0.252 1116 Q C -2.446 173.636 176.000 0.137 0.000 0.915 1116 Q CA -2.110 53.732 55.803 0.065 0.000 0.915 1116 Q CB 0.539 29.292 28.738 0.025 0.000 1.204 1116 Q HN 0.317 nan 8.270 nan 0.000 0.421 1117 P HA -0.065 nan 4.420 nan 0.000 0.265 1117 P C -0.875 176.431 177.300 0.011 0.000 1.187 1117 P CA 0.377 63.525 63.100 0.080 0.000 0.766 1117 P CB 0.555 32.274 31.700 0.031 0.000 0.820 1118 D N 2.655 123.018 120.400 -0.063 0.000 2.411 1118 D HA 0.054 4.694 4.640 -0.000 0.000 0.239 1118 D C 0.958 177.138 176.300 -0.200 0.000 1.307 1118 D CA -0.422 53.457 54.000 -0.202 0.000 0.930 1118 D CB 0.740 41.276 40.800 -0.441 0.000 1.395 1118 D HN 0.032 nan 8.370 nan 0.000 0.536 1119 K N 0.707 121.029 120.400 -0.129 0.000 2.001 1119 K HA -0.139 4.181 4.320 -0.000 0.000 0.223 1119 K C 1.813 178.339 176.600 -0.123 0.000 1.055 1119 K CA 1.313 57.535 56.287 -0.108 0.000 0.965 1119 K CB -0.718 31.713 32.500 -0.115 0.000 0.730 1119 K HN 0.263 nan 8.250 nan 0.000 0.449 1120 V N 1.564 121.379 119.914 -0.165 0.000 2.252 1120 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 1120 V C 2.643 178.633 176.094 -0.173 0.000 1.056 1120 V CA 1.856 64.051 62.300 -0.175 0.000 1.022 1120 V CB -0.531 31.174 31.823 -0.197 0.000 0.641 1120 V HN 0.073 nan 8.190 nan 0.000 0.445 1121 V N -0.302 119.464 119.914 -0.246 0.000 2.392 1121 V HA -0.284 3.835 4.120 -0.000 0.000 0.249 1121 V C 2.398 178.329 176.094 -0.271 0.000 1.059 1121 V CA 2.198 64.320 62.300 -0.296 0.000 1.051 1121 V CB -0.685 30.837 31.823 -0.501 0.000 0.658 1121 V HN 0.644 nan 8.190 nan 0.000 0.455 1122 E N -0.758 119.300 120.200 -0.237 0.000 2.072 1122 E HA -0.210 4.139 4.350 -0.000 0.000 0.191 1122 E C 2.053 178.622 176.600 -0.052 0.000 0.985 1122 E CA 1.369 57.719 56.400 -0.083 0.000 0.801 1122 E CB -0.237 29.453 29.700 -0.018 0.000 0.750 1122 E HN 0.597 nan 8.360 nan 0.000 0.452 1123 F N 1.628 121.467 119.950 -0.186 0.000 2.126 1123 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 1123 F C 1.895 177.566 175.800 -0.216 0.000 1.096 1123 F CA 1.378 59.269 58.000 -0.182 0.000 1.255 1123 F CB -0.091 38.794 39.000 -0.193 0.000 0.997 1123 F HN -0.084 nan 8.300 nan 0.000 0.479 1124 L N -0.944 120.152 121.223 -0.210 0.000 2.093 1124 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 1124 L C 2.477 178.994 176.870 -0.587 0.000 1.085 1124 L CA 1.311 55.881 54.840 -0.450 0.000 0.755 1124 L CB -0.995 40.565 42.059 -0.833 0.000 0.904 1124 L HN 0.022 nan 8.230 nan 0.000 0.435 1125 S N 0.069 115.542 115.700 -0.378 0.000 2.382 1125 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 1125 S C 1.966 176.573 174.600 0.011 0.000 1.027 1125 S CA 1.285 59.521 58.200 0.060 0.000 0.991 1125 S CB -0.416 62.904 63.200 0.198 0.000 0.823 1125 S HN 0.620 nan 8.310 nan 0.000 0.469 1126 G N 0.202 108.910 108.800 -0.154 0.000 2.437 1126 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.212 1126 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.212 1126 G C 1.530 176.234 174.900 -0.327 0.000 1.174 1126 G CA 0.783 45.766 45.100 -0.194 0.000 0.811 1126 G HN 0.516 nan 8.290 nan 0.000 0.537 1127 S N -0.394 114.938 115.700 -0.614 0.000 2.368 1127 S HA 0.026 4.495 4.470 -0.000 0.000 0.224 1127 S C 0.786 174.880 174.600 -0.843 0.000 1.029 1127 S CA 0.590 58.255 58.200 -0.892 0.000 0.988 1127 S CB -0.239 62.090 63.200 -1.452 0.000 0.838 1127 S HN 0.387 nan 8.310 nan 0.000 0.462 1128 Y N 0.640 120.895 120.300 -0.074 0.000 2.635 1128 Y HA 0.604 5.155 4.550 0.001 0.000 0.373 1128 Y C 1.086 177.101 175.900 0.191 0.000 1.000 1128 Y CA -0.328 57.816 58.100 0.072 0.000 1.219 1128 Y CB 0.023 38.564 38.460 0.135 0.000 1.294 1128 Y HN 0.252 nan 8.280 nan 0.000 0.612 1129 A N 0.507 123.437 122.820 0.183 0.000 2.225 1129 A HA 0.196 4.516 4.320 -0.000 0.000 0.215 1129 A C 1.372 179.060 177.584 0.174 0.000 1.164 1129 A CA 1.193 53.345 52.037 0.193 0.000 0.710 1129 A CB -0.431 18.629 19.000 0.100 0.000 0.780 1129 A HN 0.615 nan 8.150 nan 0.000 0.473 1130 G N -1.596 107.307 108.800 0.171 0.000 2.569 1130 G HA2 0.572 4.532 3.960 -0.000 0.000 0.300 1130 G HA3 0.572 4.532 3.960 -0.000 0.000 0.300 1130 G C -0.980 173.974 174.900 0.089 0.000 1.269 1130 G CA -0.716 44.456 45.100 0.119 0.000 0.959 1130 G HN 0.142 nan 8.290 nan 0.000 0.478 1131 L N 0.530 121.780 121.223 0.046 0.000 2.346 1131 L HA 0.722 5.061 4.340 -0.000 0.000 0.274 1131 L C -0.063 176.827 176.870 0.033 0.000 1.007 1131 L CA -0.909 53.934 54.840 0.005 0.000 0.818 1131 L CB 2.239 44.264 42.059 -0.056 0.000 1.284 1131 L HN 0.532 nan 8.230 nan 0.000 0.424 1132 S N 2.687 118.408 115.700 0.034 0.000 2.733 1132 S HA 0.492 4.962 4.470 -0.000 0.000 0.294 1132 S C -0.939 173.756 174.600 0.158 0.000 1.149 1132 S CA -0.577 57.686 58.200 0.105 0.000 1.034 1132 S CB 1.286 64.569 63.200 0.138 0.000 1.015 1132 S HN 0.454 nan 8.310 nan 0.000 0.486 1133 L N 4.271 125.594 121.223 0.167 0.000 2.453 1133 L HA 0.704 5.044 4.340 -0.000 0.000 0.261 1133 L C 0.092 177.106 176.870 0.241 0.000 1.179 1133 L CA 0.537 55.488 54.840 0.187 0.000 0.813 1133 L CB 1.638 43.797 42.059 0.167 0.000 1.110 1133 L HN 0.627 nan 8.230 nan 0.000 0.466 1134 S N 1.988 117.785 115.700 0.162 0.000 2.653 1134 S HA 0.613 5.083 4.470 -0.000 0.000 0.272 1134 S C -0.753 173.855 174.600 0.013 0.000 1.221 1134 S CA -0.260 57.930 58.200 -0.016 0.000 1.149 1134 S CB -0.101 62.797 63.200 -0.503 0.000 1.029 1134 S HN 0.922 nan 8.310 nan 0.000 0.481 1135 S N 3.645 119.403 115.700 0.095 0.000 2.689 1135 S HA 0.647 5.117 4.470 -0.000 0.000 0.306 1135 S C -0.155 174.424 174.600 -0.035 0.000 1.104 1135 S CA -1.181 57.075 58.200 0.093 0.000 0.973 1135 S CB 0.982 64.416 63.200 0.390 0.000 1.121 1135 S HN 0.851 nan 8.310 nan 0.000 0.523 1136 R N 0.776 121.135 120.500 -0.235 0.000 2.489 1136 R HA 0.176 4.516 4.340 -0.000 0.000 0.287 1136 R C 0.111 176.401 176.300 -0.016 0.000 1.053 1136 R CA -0.427 55.542 56.100 -0.218 0.000 1.036 1136 R CB 0.184 30.224 30.300 -0.432 0.000 0.966 1136 R HN 0.821 nan 8.270 nan 0.000 0.432 1137 R N 3.606 124.114 120.500 0.014 0.000 2.976 1137 R HA -0.129 4.211 4.340 -0.000 0.000 0.354 1137 R C -0.496 175.893 176.300 0.148 0.000 0.794 1137 R CA 0.135 56.280 56.100 0.075 0.000 1.085 1137 R CB -0.241 30.078 30.300 0.032 0.000 0.896 1137 R HN 0.729 nan 8.270 nan 0.000 0.393 1138 C N 6.367 125.812 119.300 0.241 0.000 2.669 1138 C HA 0.020 4.480 4.460 -0.000 0.000 0.380 1138 C C 0.232 175.300 174.990 0.130 0.000 1.145 1138 C CA -0.536 58.639 59.018 0.263 0.000 1.349 1138 C CB -1.479 26.372 27.740 0.185 0.000 1.941 1138 C HN 0.717 nan 8.230 nan 0.000 0.559 1139 D N 3.551 124.019 120.400 0.114 0.000 2.383 1139 D HA 0.211 4.850 4.640 -0.000 0.000 0.252 1139 D C -0.028 176.301 176.300 0.047 0.000 1.166 1139 D CA 0.941 54.979 54.000 0.064 0.000 0.879 1139 D CB 0.766 41.596 40.800 0.051 0.000 1.164 1139 D HN 0.615 nan 8.370 nan 0.000 0.462 1153 T N 1.737 116.209 114.554 -0.137 0.000 2.926 1153 T HA 0.423 4.773 4.350 -0.000 0.000 0.307 1153 T C -1.016 173.495 174.700 -0.315 0.000 1.059 1153 T CA -0.423 61.570 62.100 -0.179 0.000 1.122 1153 T CB 0.555 69.374 68.868 -0.081 0.000 0.972 1153 T HN 0.536 nan 8.240 nan 0.000 0.545 1154 P HA -0.050 nan 4.420 nan 0.000 0.215 1154 P C 0.136 177.011 177.300 -0.709 0.000 1.157 1154 P CA 0.956 63.452 63.100 -1.006 0.000 0.863 1154 P CB -0.052 30.635 31.700 -1.689 0.000 0.787 1155 F N 0.712 120.573 119.950 -0.148 0.000 2.375 1155 F HA 0.293 4.820 4.527 -0.000 0.000 0.362 1155 F C 1.821 177.591 175.800 -0.050 0.000 1.129 1155 F CA -0.543 57.437 58.000 -0.033 0.000 1.154 1155 F CB 0.544 39.584 39.000 0.066 0.000 1.205 1155 F HN -0.243 nan 8.300 nan 0.000 0.513 1156 K N 2.309 122.747 120.400 0.063 0.000 2.007 1156 K HA 0.009 4.329 4.320 -0.000 0.000 0.206 1156 K C 0.355 176.992 176.600 0.062 0.000 1.047 1156 K CA 1.184 57.457 56.287 -0.024 0.000 0.937 1156 K CB 0.064 32.459 32.500 -0.175 0.000 0.718 1156 K HN 0.806 nan 8.250 nan 0.000 0.438 1157 H N -3.435 115.716 119.070 0.134 0.000 2.904 1157 H HA 0.315 4.871 4.556 -0.000 0.000 0.290 1157 H C -1.636 173.747 175.328 0.091 0.000 1.437 1157 H CA -1.112 54.996 56.048 0.100 0.000 1.147 1157 H CB 0.866 30.676 29.762 0.081 0.000 1.824 1157 H HN -0.233 nan 8.280 nan 0.000 0.505 1158 V N 0.653 120.764 119.914 0.328 0.000 2.555 1158 V HA 0.677 4.797 4.120 -0.000 0.000 0.302 1158 V C -0.054 176.068 176.094 0.047 0.000 1.038 1158 V CA -0.189 62.214 62.300 0.173 0.000 0.887 1158 V CB 1.125 32.964 31.823 0.028 0.000 0.991 1158 V HN 0.926 nan 8.190 nan 0.000 0.434 1159 A N 5.418 128.223 122.820 -0.025 0.000 2.331 1159 A HA 0.847 5.167 4.320 -0.000 0.000 0.320 1159 A C -0.836 176.651 177.584 -0.163 0.000 1.138 1159 A CA -0.609 51.289 52.037 -0.232 0.000 0.790 1159 A CB 0.875 19.522 19.000 -0.589 0.000 1.206 1159 A HN 0.800 nan 8.150 nan 0.000 0.470 1160 L N 2.169 123.290 121.223 -0.169 0.000 2.331 1160 L HA 0.491 4.831 4.340 -0.000 0.000 0.278 1160 L C 0.178 177.048 176.870 -0.001 0.000 1.106 1160 L CA -0.342 54.462 54.840 -0.059 0.000 0.824 1160 L CB 0.474 42.456 42.059 -0.128 0.000 1.142 1160 L HN 0.937 nan 8.230 nan 0.000 0.443 1161 C N -0.303 119.091 119.300 0.157 0.000 3.285 1161 C HA 0.474 4.934 4.460 -0.000 0.000 0.320 1161 C C 1.577 176.714 174.990 0.245 0.000 1.411 1161 C CA -0.212 58.936 59.018 0.217 0.000 1.429 1161 C CB 1.359 29.154 27.740 0.093 0.000 1.812 1161 C HN 0.860 nan 8.230 nan 0.000 0.454 1162 S N 0.183 115.985 115.700 0.170 0.000 2.382 1162 S HA 0.052 4.522 4.470 -0.000 0.000 0.228 1162 S C 0.511 175.156 174.600 0.075 0.000 1.027 1162 S CA 1.447 59.688 58.200 0.069 0.000 0.991 1162 S CB -0.428 62.788 63.200 0.027 0.000 0.823 1162 S HN 2.179 nan 8.310 nan 0.000 0.469 1163 V N -0.035 119.933 119.914 0.090 0.000 2.966 1163 V HA 0.616 4.735 4.120 -0.000 0.000 0.288 1163 V C -0.056 176.091 176.094 0.089 0.000 1.380 1163 V CA -0.307 62.043 62.300 0.084 0.000 0.966 1163 V CB 1.371 33.232 31.823 0.064 0.000 1.115 1163 V HN 0.513 nan 8.190 nan 0.000 0.436 1164 G N 4.083 112.937 108.800 0.089 0.000 2.572 1164 G HA2 0.430 4.390 3.960 -0.000 0.000 0.261 1164 G HA3 0.430 4.390 3.960 -0.000 0.000 0.261 1164 G C 0.389 175.339 174.900 0.084 0.000 1.197 1164 G CA -0.407 44.748 45.100 0.092 0.000 0.870 1164 G HN 0.925 nan 8.290 nan 0.000 0.548 1165 R N -0.489 120.066 120.500 0.091 0.000 2.161 1165 R HA 0.067 4.406 4.340 -0.000 0.000 0.213 1165 R C 0.779 177.115 176.300 0.060 0.000 1.055 1165 R CA 0.397 56.541 56.100 0.073 0.000 0.996 1165 R CB 0.154 30.504 30.300 0.083 0.000 0.901 1165 R HN 0.310 nan 8.270 nan 0.000 0.456 1166 R N 1.774 122.316 120.500 0.070 0.000 2.265 1166 R HA 0.233 4.573 4.340 -0.000 0.000 0.319 1166 R C -0.200 176.138 176.300 0.064 0.000 1.006 1166 R CA -0.622 55.514 56.100 0.060 0.000 0.880 1166 R CB 1.131 31.469 30.300 0.063 0.000 1.077 1166 R HN -0.059 nan 8.270 nan 0.000 0.454 1167 R N 0.733 121.272 120.500 0.065 0.000 2.590 1167 R HA 0.095 4.435 4.340 -0.000 0.000 0.274 1167 R C 1.050 177.420 176.300 0.117 0.000 1.061 1167 R CA 0.772 56.943 56.100 0.117 0.000 1.081 1167 R CB 0.711 31.096 30.300 0.141 0.000 0.984 1167 R HN 1.034 nan 8.270 nan 0.000 0.448 1168 G N 0.728 109.614 108.800 0.144 0.000 2.176 1168 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.232 1168 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.232 1168 G C 0.477 175.446 174.900 0.114 0.000 0.986 1168 G CA 0.423 45.574 45.100 0.084 0.000 0.643 1168 G HN 0.645 nan 8.290 nan 0.000 0.522 1169 T N -0.495 114.124 114.554 0.108 0.000 3.341 1169 T HA 0.602 4.952 4.350 -0.000 0.000 0.234 1169 T C 0.649 175.409 174.700 0.101 0.000 0.890 1169 T CA -0.044 62.112 62.100 0.094 0.000 0.952 1169 T CB 0.599 69.506 68.868 0.066 0.000 1.146 1169 T HN 0.820 nan 8.240 nan 0.000 0.591 1170 L N 2.547 123.862 121.223 0.154 0.000 2.410 1170 L HA 0.574 4.914 4.340 -0.000 0.000 0.273 1170 L C 0.321 177.274 176.870 0.138 0.000 1.152 1170 L CA -0.192 54.741 54.840 0.156 0.000 0.855 1170 L CB 0.008 42.177 42.059 0.184 0.000 1.129 1170 L HN 0.460 nan 8.230 nan 0.000 0.463 1171 A N 5.612 128.477 122.820 0.075 0.000 2.276 1171 A HA 0.589 4.909 4.320 -0.000 0.000 0.300 1171 A C -0.665 176.856 177.584 -0.104 0.000 1.235 1171 A CA -0.505 51.489 52.037 -0.073 0.000 0.867 1171 A CB 0.471 19.393 19.000 -0.129 0.000 1.137 1171 A HN 0.539 nan 8.150 nan 0.000 0.527 1172 V N 4.421 124.264 119.914 -0.118 0.000 2.357 1172 V HA 0.288 4.407 4.120 -0.000 0.000 0.284 1172 V C -0.914 175.120 176.094 -0.099 0.000 1.018 1172 V CA -0.254 62.025 62.300 -0.036 0.000 0.841 1172 V CB 0.300 32.096 31.823 -0.046 0.000 0.991 1172 V HN 0.783 nan 8.190 nan 0.000 0.437 1173 Y N 2.645 123.083 120.300 0.230 0.000 2.376 1173 Y HA 0.813 5.363 4.550 -0.001 0.000 0.325 1173 Y C 0.851 176.962 175.900 0.351 0.000 1.199 1173 Y CA -0.127 58.108 58.100 0.226 0.000 1.206 1173 Y CB 2.072 40.617 38.460 0.142 0.000 1.229 1173 Y HN 0.734 nan 8.280 nan 0.000 0.480 1174 G N 1.110 110.166 108.800 0.427 0.000 2.579 1174 G HA2 0.265 4.224 3.960 -0.000 0.000 0.292 1174 G HA3 0.265 4.224 3.960 -0.000 0.000 0.292 1174 G C -0.431 174.608 174.900 0.232 0.000 1.484 1174 G CA -0.946 44.362 45.100 0.345 0.000 0.813 1174 G HN 0.376 nan 8.290 nan 0.000 0.515 1175 R N -0.114 120.421 120.500 0.058 0.000 2.193 1175 R HA 0.084 4.423 4.340 -0.000 0.000 0.213 1175 R C 0.081 176.508 176.300 0.211 0.000 1.055 1175 R CA 0.514 56.685 56.100 0.118 0.000 0.995 1175 R CB 0.211 30.494 30.300 -0.028 0.000 0.893 1175 R HN 0.577 nan 8.270 nan 0.000 0.459 1176 D N 0.151 120.586 120.400 0.058 0.000 2.408 1176 D HA 0.186 4.826 4.640 -0.000 0.000 0.243 1176 D C -2.083 174.066 176.300 -0.252 0.000 1.075 1176 D CA -2.294 51.633 54.000 -0.122 0.000 0.832 1176 D CB 2.485 43.266 40.800 -0.032 0.000 1.162 1176 D HN -0.220 nan 8.370 nan 0.000 0.515 1177 P HA -0.151 nan 4.420 nan 0.000 0.215 1177 P C 1.092 178.049 177.300 -0.573 0.000 1.157 1177 P CA 1.046 63.554 63.100 -0.987 0.000 0.874 1177 P CB 0.461 30.938 31.700 -2.039 0.000 0.790 1178 E N -1.634 118.305 120.200 -0.434 0.000 2.085 1178 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 1178 E C 1.937 178.545 176.600 0.014 0.000 0.994 1178 E CA 1.103 57.460 56.400 -0.070 0.000 0.801 1178 E CB -0.893 28.850 29.700 0.073 0.000 0.743 1178 E HN 0.388 nan 8.360 nan 0.000 0.453 1179 W N 1.492 122.717 121.300 -0.125 0.000 2.354 1179 W HA -0.209 4.449 4.660 -0.002 0.000 0.315 1179 W C 2.239 178.730 176.519 -0.047 0.000 1.206 1179 W CA 1.520 58.827 57.345 -0.063 0.000 1.290 1179 W CB -0.413 29.023 29.460 -0.039 0.000 1.152 1179 W HN -0.195 nan 8.180 nan 0.000 0.489 1180 V N 0.278 120.318 119.914 0.210 0.000 2.332 1180 V HA -0.374 3.746 4.120 -0.000 0.000 0.248 1180 V C 2.224 178.316 176.094 -0.003 0.000 1.055 1180 V CA 2.463 64.815 62.300 0.087 0.000 1.038 1180 V CB -1.469 30.473 31.823 0.199 0.000 0.651 1180 V HN 0.242 nan 8.190 nan 0.000 0.450 1181 T N -1.113 113.458 114.554 0.028 0.000 2.788 1181 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 1181 T C 1.863 176.544 174.700 -0.030 0.000 1.044 1181 T CA 1.059 63.202 62.100 0.071 0.000 1.139 1181 T CB -0.245 68.623 68.868 0.001 0.000 0.867 1181 T HN 0.386 nan 8.240 nan 0.000 0.454 1182 Q N 0.529 120.229 119.800 -0.168 0.000 2.500 1182 Q HA 0.052 4.391 4.340 -0.000 0.000 0.213 1182 Q C 2.114 177.914 176.000 -0.334 0.000 0.974 1182 Q CA 0.629 56.294 55.803 -0.230 0.000 0.918 1182 Q CB -0.085 28.492 28.738 -0.269 0.000 0.980 1182 Q HN 0.293 nan 8.270 nan 0.000 0.505 1183 R N -0.632 119.592 120.500 -0.461 0.000 2.193 1183 R HA 0.047 4.386 4.340 -0.000 0.000 0.213 1183 R C 0.256 176.245 176.300 -0.519 0.000 1.055 1183 R CA 0.242 55.977 56.100 -0.608 0.000 0.995 1183 R CB -0.334 29.468 30.300 -0.831 0.000 0.893 1183 R HN 0.118 nan 8.270 nan 0.000 0.459 1184 F N 2.706 122.586 119.950 -0.118 0.000 2.335 1184 F HA 0.259 4.786 4.527 0.000 0.000 0.365 1184 F C -1.067 174.696 175.800 -0.062 0.000 1.122 1184 F CA -2.358 55.616 58.000 -0.042 0.000 1.151 1184 F CB 1.200 40.190 39.000 -0.017 0.000 1.282 1184 F HN -0.085 nan 8.300 nan 0.000 0.513 1185 P HA -0.226 nan 4.420 nan 0.000 0.216 1185 P C 0.987 178.329 177.300 0.070 0.000 1.153 1185 P CA 1.496 64.623 63.100 0.046 0.000 0.858 1185 P CB 0.383 32.096 31.700 0.023 0.000 0.789 1186 D N 0.087 120.569 120.400 0.137 0.000 2.158 1186 D HA -0.091 4.548 4.640 -0.000 0.000 0.197 1186 D C 1.252 177.595 176.300 0.072 0.000 0.995 1186 D CA 0.695 54.772 54.000 0.129 0.000 0.846 1186 D CB -0.405 40.535 40.800 0.234 0.000 0.941 1186 D HN 0.243 nan 8.370 nan 0.000 0.456 1187 L N 0.714 121.944 121.223 0.012 0.000 2.473 1187 L HA 0.084 4.423 4.340 -0.000 0.000 0.268 1187 L C 1.034 177.871 176.870 -0.056 0.000 1.215 1187 L CA 0.173 54.951 54.840 -0.104 0.000 0.823 1187 L CB 0.565 42.458 42.059 -0.277 0.000 1.099 1187 L HN 0.054 nan 8.230 nan 0.000 0.483 1188 T N -2.252 112.265 114.554 -0.061 0.000 2.916 1188 T HA 0.515 4.865 4.350 -0.000 0.000 0.292 1188 T C 0.719 175.396 174.700 -0.039 0.000 1.055 1188 T CA -0.264 61.815 62.100 -0.034 0.000 1.009 1188 T CB 1.840 70.698 68.868 -0.017 0.000 1.118 1188 T HN 0.578 nan 8.240 nan 0.000 0.497 1189 A N 0.790 123.596 122.820 -0.024 0.000 2.032 1189 A HA 0.158 4.478 4.320 -0.000 0.000 0.221 1189 A C 2.429 180.002 177.584 -0.018 0.000 1.165 1189 A CA 2.007 54.034 52.037 -0.017 0.000 0.645 1189 A CB -1.407 17.588 19.000 -0.009 0.000 0.807 1189 A HN 1.257 nan 8.150 nan 0.000 0.453 1190 A N -0.073 122.736 122.820 -0.018 0.000 1.872 1190 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 1190 A C 1.819 179.389 177.584 -0.023 0.000 1.187 1190 A CA 1.654 53.681 52.037 -0.016 0.000 0.614 1190 A CB -0.484 18.511 19.000 -0.008 0.000 0.826 1190 A HN 0.432 nan 8.150 nan 0.000 0.442 1191 D N -0.298 120.081 120.400 -0.035 0.000 2.117 1191 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 1191 D C 2.120 178.379 176.300 -0.068 0.000 0.987 1191 D CA 1.046 55.012 54.000 -0.057 0.000 0.829 1191 D CB -0.387 40.353 40.800 -0.100 0.000 0.961 1191 D HN 0.390 nan 8.370 nan 0.000 0.460 1192 R N 0.574 121.035 120.500 -0.064 0.000 2.159 1192 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 1192 R C 1.630 177.940 176.300 0.016 0.000 1.131 1192 R CA 0.891 56.981 56.100 -0.017 0.000 0.982 1192 R CB -0.022 30.278 30.300 0.000 0.000 0.868 1192 R HN 0.233 nan 8.270 nan 0.000 0.453 1193 D N -0.456 119.933 120.400 -0.019 0.000 2.123 1193 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 1193 D C 1.903 178.164 176.300 -0.066 0.000 0.976 1193 D CA 1.338 55.310 54.000 -0.047 0.000 0.831 1193 D CB -0.204 40.572 40.800 -0.041 0.000 0.974 1193 D HN 0.331 nan 8.370 nan 0.000 0.469 1194 G N 0.930 109.707 108.800 -0.038 0.000 2.442 1194 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 1194 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 1194 G C 1.841 176.724 174.900 -0.028 0.000 1.141 1194 G CA 0.391 45.473 45.100 -0.029 0.000 0.763 1194 G HN 0.228 nan 8.290 nan 0.000 0.554 1195 L N -0.629 120.598 121.223 0.008 0.000 2.049 1195 L HA 0.098 4.438 4.340 -0.000 0.000 0.203 1195 L C 2.864 179.650 176.870 -0.140 0.000 1.074 1195 L CA 0.953 55.855 54.840 0.104 0.000 0.749 1195 L CB -0.423 41.787 42.059 0.252 0.000 0.907 1195 L HN 0.119 nan 8.230 nan 0.000 0.439 1196 R N 0.528 120.876 120.500 -0.254 0.000 2.139 1196 R HA -0.207 4.132 4.340 -0.000 0.000 0.243 1196 R C 2.072 177.834 176.300 -0.896 0.000 1.145 1196 R CA 1.489 57.046 56.100 -0.906 0.000 0.976 1196 R CB -0.187 29.896 30.300 -0.361 0.000 0.866 1196 R HN 0.384 nan 8.270 nan 0.000 0.449 1197 A N -0.172 122.389 122.820 -0.431 0.000 2.167 1197 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 1197 A C 1.654 179.097 177.584 -0.236 0.000 1.151 1197 A CA 0.780 52.641 52.037 -0.293 0.000 0.735 1197 A CB 0.032 18.935 19.000 -0.161 0.000 0.802 1197 A HN 0.487 nan 8.150 nan 0.000 0.467 1198 Q N -0.920 118.746 119.800 -0.224 0.000 2.387 1198 Q HA 0.014 4.354 4.340 -0.000 0.000 0.212 1198 Q C 1.256 177.282 176.000 0.042 0.000 0.925 1198 Q CA 0.312 56.081 55.803 -0.056 0.000 0.901 1198 Q CB -0.261 28.499 28.738 0.036 0.000 1.020 1198 Q HN 1.008 nan 8.270 nan 0.000 0.545 1199 W N 2.292 123.625 121.300 0.055 0.000 3.378 1199 W HA 0.150 4.810 4.660 0.001 0.000 0.314 1199 W C -0.496 176.077 176.519 0.089 0.000 1.275 1199 W CA -0.367 57.025 57.345 0.079 0.000 1.624 1199 W CB -0.337 29.158 29.460 0.058 0.000 0.974 1199 W HN 0.047 nan 8.180 nan 0.000 0.762 1211 G N 1.303 110.114 108.800 0.018 0.000 2.306 1211 G HA2 0.081 4.041 3.960 -0.000 0.000 0.262 1211 G HA3 0.081 4.041 3.960 -0.000 0.000 0.262 1211 G C -1.844 173.080 174.900 0.039 0.000 1.263 1211 G CA -0.146 44.969 45.100 0.026 0.000 1.088 1211 G HN 0.276 nan 8.290 nan 0.000 0.489 1212 D N 1.918 122.348 120.400 0.051 0.000 2.339 1212 D HA 0.463 5.103 4.640 -0.000 0.000 0.256 1212 D C -0.210 176.143 176.300 0.088 0.000 1.214 1212 D CA -1.336 52.711 54.000 0.079 0.000 0.877 1212 D CB 1.538 42.395 40.800 0.095 0.000 1.111 1212 D HN 0.153 nan 8.370 nan 0.000 0.478 1213 P HA -0.051 nan 4.420 nan 0.000 0.225 1213 P C 0.592 177.942 177.300 0.083 0.000 1.156 1213 P CA -0.104 63.038 63.100 0.069 0.000 0.787 1213 P CB 0.090 31.825 31.700 0.057 0.000 0.802 1214 F N 2.674 122.616 119.950 -0.013 0.000 2.533 1214 F HA 0.089 4.616 4.527 -0.000 0.000 0.378 1214 F C 1.250 177.053 175.800 0.005 0.000 1.070 1214 F CA -0.113 57.877 58.000 -0.017 0.000 1.172 1214 F CB 0.408 39.416 39.000 0.012 0.000 1.085 1214 F HN -0.249 nan 8.300 nan 0.000 0.552 1215 R N 4.064 124.270 120.500 -0.491 0.000 2.700 1215 R HA 0.171 4.510 4.340 -0.000 0.000 0.377 1215 R C -0.048 175.995 176.300 -0.427 0.000 1.130 1215 R CA -0.154 55.757 56.100 -0.315 0.000 1.055 1215 R CB 0.743 30.939 30.300 -0.174 0.000 1.387 1215 R HN 0.548 nan 8.270 nan 0.000 0.580 1216 S N 0.545 115.720 115.700 -0.876 0.000 2.837 1216 S HA 0.469 4.939 4.470 -0.000 0.000 0.314 1216 S C -1.340 173.277 174.600 0.029 0.000 1.098 1216 S CA -0.535 57.373 58.200 -0.486 0.000 0.903 1216 S CB 1.281 64.124 63.200 -0.596 0.000 1.310 1216 S HN 0.361 nan 8.310 nan 0.000 0.581 1217 D N -0.959 119.597 120.400 0.261 0.000 2.825 1217 D HA 0.280 4.920 4.640 -0.000 0.000 0.327 1217 D C 0.880 177.353 176.300 0.288 0.000 1.277 1217 D CA 0.181 54.399 54.000 0.364 0.000 0.950 1217 D CB 0.233 41.203 40.800 0.284 0.000 1.438 1217 D HN 0.443 nan 8.370 nan 0.000 0.526 1218 S N -0.918 114.840 115.700 0.097 0.000 2.383 1218 S HA -0.261 4.209 4.470 -0.000 0.000 0.229 1218 S C 1.858 176.435 174.600 -0.040 0.000 1.030 1218 S CA 1.113 59.287 58.200 -0.044 0.000 1.002 1218 S CB -1.126 61.918 63.200 -0.260 0.000 0.829 1218 S HN 0.525 nan 8.310 nan 0.000 0.467 1219 Y N 2.607 122.973 120.300 0.110 0.000 2.224 1219 Y HA 0.091 4.641 4.550 -0.000 0.000 0.289 1219 Y C 3.005 178.966 175.900 0.103 0.000 1.146 1219 Y CA 0.615 58.769 58.100 0.089 0.000 1.182 1219 Y CB -1.261 37.237 38.460 0.064 0.000 0.983 1219 Y HN 0.405 nan 8.280 nan 0.000 0.524 1220 G N -0.014 108.947 108.800 0.267 0.000 2.418 1220 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 1220 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 1220 G C 1.642 176.667 174.900 0.208 0.000 1.158 1220 G CA 1.001 46.220 45.100 0.198 0.000 0.771 1220 G HN 0.346 nan 8.290 nan 0.000 0.545 1221 L N -0.418 120.957 121.223 0.254 0.000 2.109 1221 L HA 0.050 4.390 4.340 -0.000 0.000 0.207 1221 L C 2.650 179.651 176.870 0.218 0.000 1.086 1221 L CA 0.374 55.387 54.840 0.287 0.000 0.760 1221 L CB -0.406 41.873 42.059 0.367 0.000 0.910 1221 L HN 0.217 nan 8.230 nan 0.000 0.437 1222 L N 0.368 121.692 121.223 0.169 0.000 2.201 1222 L HA -0.017 4.323 4.340 -0.000 0.000 0.212 1222 L C 2.228 179.178 176.870 0.132 0.000 1.105 1222 L CA 1.768 56.688 54.840 0.132 0.000 0.775 1222 L CB -0.836 41.282 42.059 0.099 0.000 0.913 1222 L HN 0.091 nan 8.230 nan 0.000 0.440 1223 G N -0.811 108.076 108.800 0.145 0.000 2.403 1223 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.216 1223 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.216 1223 G C 1.442 176.412 174.900 0.117 0.000 1.154 1223 G CA 0.654 45.827 45.100 0.122 0.000 0.784 1223 G HN 0.523 nan 8.290 nan 0.000 0.538 1224 N N 0.994 119.776 118.700 0.137 0.000 2.459 1224 N HA -0.112 4.627 4.740 -0.000 0.000 0.181 1224 N C 2.297 177.886 175.510 0.132 0.000 1.046 1224 N CA 1.559 54.694 53.050 0.141 0.000 0.904 1224 N CB -0.074 38.518 38.487 0.175 0.000 0.964 1224 N HN 0.295 nan 8.380 nan 0.000 0.444 1225 S N -1.011 114.761 115.700 0.121 0.000 2.371 1225 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 1225 S C 2.027 176.682 174.600 0.093 0.000 1.029 1225 S CA 1.020 59.270 58.200 0.083 0.000 0.978 1225 S CB -0.912 62.330 63.200 0.070 0.000 0.833 1225 S HN 0.136 nan 8.310 nan 0.000 0.466 1226 V N 2.561 122.544 119.914 0.114 0.000 2.626 1226 V HA -0.141 3.979 4.120 -0.000 0.000 0.252 1226 V C 1.785 178.003 176.094 0.207 0.000 1.067 1226 V CA 2.335 64.731 62.300 0.161 0.000 1.081 1226 V CB -0.912 30.989 31.823 0.130 0.000 0.686 1226 V HN 0.385 nan 8.190 nan 0.000 0.468 1227 D N 0.862 121.349 120.400 0.145 0.000 2.117 1227 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 1227 D C 2.202 178.600 176.300 0.164 0.000 0.987 1227 D CA 1.698 55.784 54.000 0.143 0.000 0.829 1227 D CB -0.377 40.490 40.800 0.111 0.000 0.961 1227 D HN 0.569 nan 8.370 nan 0.000 0.460 1228 A N 0.598 123.493 122.820 0.124 0.000 1.969 1228 A HA -0.050 4.269 4.320 -0.000 0.000 0.218 1228 A C 2.253 179.872 177.584 0.058 0.000 1.169 1228 A CA 0.508 52.594 52.037 0.082 0.000 0.635 1228 A CB -0.671 18.352 19.000 0.038 0.000 0.810 1228 A HN 0.210 nan 8.150 nan 0.000 0.445 1229 L N -1.903 119.367 121.223 0.078 0.000 2.549 1229 L HA -0.129 4.211 4.340 -0.000 0.000 0.230 1229 L C 1.106 177.817 176.870 -0.266 0.000 1.162 1229 L CA 0.927 55.736 54.840 -0.052 0.000 0.834 1229 L CB -0.229 41.825 42.059 -0.009 0.000 0.947 1229 L HN 0.564 nan 8.230 nan 0.000 0.452 1230 Y N -1.541 118.770 120.300 0.017 0.000 2.612 1230 Y HA 0.246 4.797 4.550 0.002 0.000 0.250 1230 Y C 0.690 176.602 175.900 0.020 0.000 1.175 1230 Y CA -0.860 57.251 58.100 0.018 0.000 1.205 1230 Y CB 0.685 39.157 38.460 0.020 0.000 1.201 1230 Y HN -0.109 nan 8.280 nan 0.000 0.532 1231 I N 2.115 122.734 120.570 0.082 0.000 2.533 1231 I HA 0.044 4.213 4.170 -0.000 0.000 0.284 1231 I C 0.463 176.596 176.117 0.027 0.000 1.109 1231 I CA -0.277 61.062 61.300 0.065 0.000 1.412 1231 I CB 0.327 38.359 38.000 0.053 0.000 1.396 1231 I HN 0.039 nan 8.210 nan 0.000 0.543 1232 R N 6.102 126.622 120.500 0.034 0.000 2.458 1232 R HA -0.004 4.335 4.340 -0.000 0.000 0.303 1232 R C 0.532 176.833 176.300 0.001 0.000 1.013 1232 R CA 0.151 56.259 56.100 0.014 0.000 1.026 1232 R CB -0.437 29.875 30.300 0.020 0.000 0.948 1232 R HN 0.554 nan 8.270 nan 0.000 0.417 1233 E N 0.740 120.933 120.200 -0.012 0.000 2.360 1233 E HA -0.357 3.993 4.350 -0.000 0.000 0.238 1233 E C 0.945 177.542 176.600 -0.005 0.000 1.186 1233 E CA 0.795 57.187 56.400 -0.012 0.000 0.719 1233 E CB -0.747 28.944 29.700 -0.014 0.000 1.236 1233 E HN 0.566 nan 8.360 nan 0.000 0.386 1234 R N 0.478 120.974 120.500 -0.006 0.000 2.094 1234 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 1234 R C 2.045 178.353 176.300 0.012 0.000 1.137 1234 R CA 1.849 57.952 56.100 0.005 0.000 0.943 1234 R CB -0.078 30.218 30.300 -0.006 0.000 0.850 1234 R HN 0.236 nan 8.270 nan 0.000 0.433 1235 L N 0.494 121.719 121.223 0.002 0.000 2.046 1235 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 1235 L C -0.823 176.066 176.870 0.031 0.000 1.077 1235 L CA 1.723 56.570 54.840 0.012 0.000 0.747 1235 L CB -1.534 40.525 42.059 -0.001 0.000 0.896 1235 L HN 0.144 nan 8.230 nan 0.000 0.432 1236 P HA -0.168 nan 4.420 nan 0.000 0.217 1236 P C 1.574 178.919 177.300 0.074 0.000 1.150 1236 P CA 1.461 64.587 63.100 0.042 0.000 0.832 1236 P CB 0.060 31.770 31.700 0.017 0.000 0.787 1237 K N -1.090 119.340 120.400 0.049 0.000 2.025 1237 K HA -0.100 4.219 4.320 -0.000 0.000 0.207 1237 K C 1.912 178.596 176.600 0.140 0.000 1.049 1237 K CA 1.030 57.358 56.287 0.068 0.000 0.933 1237 K CB -0.818 31.699 32.500 0.029 0.000 0.714 1237 K HN 0.021 nan 8.250 nan 0.000 0.438 1238 L N 1.625 122.906 121.223 0.098 0.000 1.970 1238 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 1238 L C 2.245 179.181 176.870 0.109 0.000 1.071 1238 L CA 1.676 56.575 54.840 0.099 0.000 0.751 1238 L CB -0.911 41.188 42.059 0.067 0.000 0.889 1238 L HN 0.132 nan 8.230 nan 0.000 0.432 1239 R N -1.984 118.572 120.500 0.093 0.000 2.133 1239 R HA -0.274 4.065 4.340 -0.000 0.000 0.247 1239 R C 2.240 178.598 176.300 0.097 0.000 1.151 1239 R CA 1.918 58.065 56.100 0.078 0.000 0.971 1239 R CB -0.720 29.619 30.300 0.066 0.000 0.866 1239 R HN 0.369 nan 8.270 nan 0.000 0.447 1240 Y N 2.013 122.324 120.300 0.018 0.000 2.181 1240 Y HA -0.233 4.316 4.550 -0.002 0.000 0.288 1240 Y C 1.687 177.601 175.900 0.024 0.000 1.146 1240 Y CA 1.769 59.880 58.100 0.017 0.000 1.164 1240 Y CB -0.080 38.389 38.460 0.014 0.000 0.982 1240 Y HN 0.015 nan 8.280 nan 0.000 0.515 1241 D N 0.237 120.747 120.400 0.184 0.000 2.144 1241 D HA -0.190 4.449 4.640 -0.000 0.000 0.199 1241 D C 2.041 178.364 176.300 0.038 0.000 0.984 1241 D CA 1.414 55.482 54.000 0.112 0.000 0.834 1241 D CB -0.338 40.556 40.800 0.157 0.000 0.955 1241 D HN 0.411 nan 8.370 nan 0.000 0.465 1242 K N 0.558 120.979 120.400 0.035 0.000 2.026 1242 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 1242 K C 1.980 178.560 176.600 -0.032 0.000 1.048 1242 K CA 1.241 57.537 56.287 0.015 0.000 0.929 1242 K CB 0.075 32.583 32.500 0.013 0.000 0.713 1242 K HN -0.039 nan 8.250 nan 0.000 0.439 1243 Q N 0.554 120.301 119.800 -0.087 0.000 2.167 1243 Q HA -0.090 4.249 4.340 -0.000 0.000 0.202 1243 Q C 1.934 177.839 176.000 -0.158 0.000 0.970 1243 Q CA 0.975 56.702 55.803 -0.125 0.000 0.855 1243 Q CB -0.077 28.562 28.738 -0.165 0.000 0.911 1243 Q HN 0.272 nan 8.270 nan 0.000 0.438 1244 L N 0.395 121.480 121.223 -0.229 0.000 2.044 1244 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 1244 L C 1.914 178.740 176.870 -0.073 0.000 1.075 1244 L CA 1.754 56.468 54.840 -0.211 0.000 0.747 1244 L CB -0.684 41.206 42.059 -0.281 0.000 0.903 1244 L HN 0.276 nan 8.230 nan 0.000 0.435 1245 V N -2.806 117.125 119.914 0.029 0.000 3.461 1245 V HA 0.370 4.490 4.120 -0.000 0.000 0.267 1245 V C 1.650 177.868 176.094 0.207 0.000 1.186 1245 V CA 0.690 63.109 62.300 0.199 0.000 1.154 1245 V CB -0.484 31.615 31.823 0.460 0.000 0.802 1245 V HN 0.590 nan 8.190 nan 0.000 0.474 1246 G N -0.146 108.695 108.800 0.068 0.000 2.199 1246 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.254 1246 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.254 1246 G C 0.730 175.607 174.900 -0.039 0.000 0.982 1246 G CA 0.460 45.571 45.100 0.019 0.000 0.632 1246 G HN 0.784 nan 8.290 nan 0.000 0.529 1247 V N 0.993 120.870 119.914 -0.063 0.000 3.284 1247 V HA -0.044 4.075 4.120 -0.000 0.000 0.273 1247 V C 2.608 178.634 176.094 -0.114 0.000 1.178 1247 V CA 3.192 65.390 62.300 -0.169 0.000 1.177 1247 V CB -0.233 31.472 31.823 -0.196 0.000 0.793 1247 V HN 0.689 nan 8.190 nan 0.000 0.536 1248 T N -1.110 113.401 114.554 -0.071 0.000 2.809 1248 T HA -0.104 4.246 4.350 -0.000 0.000 0.260 1248 T C 1.829 176.491 174.700 -0.063 0.000 1.039 1248 T CA 1.291 63.356 62.100 -0.057 0.000 1.141 1248 T CB -0.058 68.784 68.868 -0.044 0.000 0.869 1248 T HN 0.540 nan 8.240 nan 0.000 0.437 1249 E N 1.011 121.173 120.200 -0.064 0.000 2.051 1249 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 1249 E C 1.420 177.971 176.600 -0.081 0.000 0.991 1249 E CA 0.755 57.118 56.400 -0.062 0.000 0.799 1249 E CB -0.145 29.523 29.700 -0.053 0.000 0.748 1249 E HN 0.330 nan 8.360 nan 0.000 0.449 1250 R N 1.071 121.502 120.500 -0.116 0.000 2.747 1250 R HA 0.218 4.558 4.340 -0.000 0.000 0.278 1250 R C 0.313 176.526 176.300 -0.144 0.000 1.153 1250 R CA -0.058 55.949 56.100 -0.155 0.000 1.206 1250 R CB 0.139 30.293 30.300 -0.243 0.000 1.161 1250 R HN -0.016 nan 8.270 nan 0.000 0.589 1251 E N -0.491 119.613 120.200 -0.159 0.000 2.248 1251 E HA 0.386 4.736 4.350 -0.000 0.000 0.267 1251 E C -1.205 175.307 176.600 -0.146 0.000 0.877 1251 E CA -0.340 55.988 56.400 -0.121 0.000 0.759 1251 E CB 1.392 31.046 29.700 -0.076 0.000 1.182 1251 E HN 0.642 nan 8.360 nan 0.000 0.418 1252 S N 2.017 117.645 115.700 -0.119 0.000 2.843 1252 S HA 0.334 4.804 4.470 -0.000 0.000 0.301 1252 S C -0.139 174.398 174.600 -0.106 0.000 1.206 1252 S CA -0.526 57.632 58.200 -0.071 0.000 0.875 1252 S CB 0.052 63.207 63.200 -0.074 0.000 1.248 1252 S HN 0.379 nan 8.310 nan 0.000 0.555 1253 Y N 0.518 120.950 120.300 0.220 0.000 2.511 1253 Y HA 0.357 4.906 4.550 -0.001 0.000 0.279 1253 Y C 0.996 176.965 175.900 0.114 0.000 1.157 1253 Y CA -0.377 57.817 58.100 0.156 0.000 1.300 1253 Y CB -0.168 38.397 38.460 0.175 0.000 1.052 1253 Y HN 0.357 nan 8.280 nan 0.000 0.529 1254 V N 2.412 122.447 119.914 0.202 0.000 2.625 1254 V HA -0.172 3.948 4.120 -0.000 0.000 0.305 1254 V C 1.158 177.310 176.094 0.096 0.000 1.055 1254 V CA 0.559 62.943 62.300 0.140 0.000 1.209 1254 V CB 0.603 32.470 31.823 0.074 0.000 0.877 1254 V HN 0.296 nan 8.190 nan 0.000 0.489 1255 K N 3.451 123.901 120.400 0.083 0.000 2.356 1255 K HA 0.276 4.596 4.320 -0.000 0.000 0.195 1255 K C 0.838 177.454 176.600 0.027 0.000 1.037 1255 K CA 0.612 56.927 56.287 0.046 0.000 1.014 1255 K CB 0.282 32.795 32.500 0.021 0.000 0.815 1255 K HN 0.739 nan 8.250 nan 0.000 0.507 1256 A N 0.000 122.840 122.820 0.033 0.000 2.254 1256 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1256 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1256 A CB 0.000 19.023 19.000 0.039 0.000 0.831 1256 A HN 0.000 nan 8.150 nan 0.000 0.486