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 1wc3_1_A DATA FIRST_RESID 1002 DATA SEQUENCE SHMRPEPRLI TILFSDIVGF TRMSNALQSQ GVAELLNEYL GEMTRAVFEN DATA SEQUENCE QGTVDKFVGD AIMALYGAPE EMSPSEQVRR AIATARQMLV ALEKLNQGWQ DATA SEQUENCE ERGLVGRNEV PPVRFRCGIH QGMAVVGLFG SQERSDFTAI GPSVNIAARL DATA SEQUENCE QEATAPNSIM VSAMVAQYVP DEEIIKREFL ELKGIDEPVM TCVINPNML 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1002 S C 0.000 174.317 174.600 -0.472 0.000 1.055 1002 S CA 0.000 57.992 58.200 -0.347 0.000 1.107 1002 S CB 0.000 62.939 63.200 -0.436 0.000 0.593 1003 H N 0.492 119.551 119.070 -0.018 0.000 3.535 1003 H HA 0.404 4.960 4.556 0.000 0.000 0.260 1003 H C 0.332 175.662 175.328 0.003 0.000 1.173 1003 H CA -0.137 55.905 56.048 -0.010 0.000 1.168 1003 H CB 0.352 30.100 29.762 -0.022 0.000 1.568 1003 H HN 0.409 nan 8.280 nan 0.000 0.602 1004 M N 2.499 122.172 119.600 0.122 0.000 2.356 1004 M HA 0.046 4.526 4.480 0.000 0.000 0.348 1004 M C -0.063 176.262 176.300 0.042 0.000 1.595 1004 M CA 0.321 55.688 55.300 0.110 0.000 1.095 1004 M CB 0.286 33.008 32.600 0.203 0.000 1.963 1004 M HN 0.019 nan 8.290 nan 0.000 0.459 1005 R N 5.570 126.068 120.500 -0.005 0.000 2.539 1005 R HA 0.318 4.658 4.340 0.000 0.000 0.275 1005 R C -2.371 173.849 176.300 -0.134 0.000 1.077 1005 R CA -1.499 54.552 56.100 -0.081 0.000 1.097 1005 R CB -0.099 30.169 30.300 -0.053 0.000 1.018 1005 R HN 0.453 nan 8.270 nan 0.000 0.483 1006 P HA -0.104 nan 4.420 nan 0.000 0.261 1006 P C -1.031 176.207 177.300 -0.103 0.000 1.183 1006 P CA 0.668 63.580 63.100 -0.313 0.000 0.761 1006 P CB 0.411 31.792 31.700 -0.531 0.000 0.785 1007 E N 4.149 124.328 120.200 -0.036 0.000 2.390 1007 E HA 0.528 4.878 4.350 0.000 0.000 0.277 1007 E C -3.030 173.590 176.600 0.032 0.000 0.939 1007 E CA -2.669 53.735 56.400 0.005 0.000 0.769 1007 E CB 1.778 31.483 29.700 0.009 0.000 1.251 1007 E HN 0.123 nan 8.360 nan 0.000 0.450 1008 P HA 0.224 nan 4.420 nan 0.000 0.275 1008 P C -1.010 176.309 177.300 0.033 0.000 1.227 1008 P CA -0.330 62.793 63.100 0.038 0.000 0.781 1008 P CB 0.933 32.653 31.700 0.033 0.000 0.906 1009 R N 1.829 122.348 120.500 0.032 0.000 2.644 1009 R HA 0.402 4.742 4.340 0.000 0.000 0.257 1009 R C -1.530 174.783 176.300 0.021 0.000 1.082 1009 R CA -0.864 55.253 56.100 0.029 0.000 0.927 1009 R CB 0.984 31.306 30.300 0.036 0.000 1.258 1009 R HN 0.326 nan 8.270 nan 0.000 0.459 1010 L N 6.348 127.581 121.223 0.016 0.000 2.315 1010 L HA 0.514 4.854 4.340 0.000 0.000 0.283 1010 L C -0.682 176.189 176.870 0.002 0.000 1.089 1010 L CA 0.282 55.124 54.840 0.005 0.000 0.833 1010 L CB 0.335 42.398 42.059 0.008 0.000 1.170 1010 L HN 0.596 nan 8.230 nan 0.000 0.442 1011 I N 0.437 121.002 120.570 -0.009 0.000 3.264 1011 I HA 0.665 4.835 4.170 0.000 0.000 0.315 1011 I C -0.727 175.380 176.117 -0.016 0.000 1.154 1011 I CA -0.714 60.590 61.300 0.006 0.000 0.962 1011 I CB 2.430 40.446 38.000 0.027 0.000 1.265 1011 I HN 0.318 nan 8.210 nan 0.000 0.463 1012 T N 3.362 117.936 114.554 0.033 0.000 2.786 1012 T HA 0.671 5.021 4.350 0.000 0.000 0.283 1012 T C -0.473 174.292 174.700 0.109 0.000 0.992 1012 T CA -0.143 61.971 62.100 0.022 0.000 0.954 1012 T CB 1.094 69.949 68.868 -0.021 0.000 0.934 1012 T HN 0.337 nan 8.240 nan 0.000 0.440 1013 I N 3.492 124.100 120.570 0.064 0.000 2.377 1013 I HA 0.511 4.681 4.170 0.000 0.000 0.293 1013 I C -0.427 175.722 176.117 0.054 0.000 0.987 1013 I CA -0.630 60.699 61.300 0.048 0.000 1.185 1013 I CB 1.530 39.557 38.000 0.045 0.000 1.341 1013 I HN 0.432 nan 8.210 nan 0.000 0.455 1014 L N 6.481 127.705 121.223 0.001 0.000 2.333 1014 L HA 0.640 4.980 4.340 0.000 0.000 0.280 1014 L C -1.645 175.151 176.870 -0.124 0.000 1.004 1014 L CA -0.331 54.531 54.840 0.037 0.000 0.820 1014 L CB 1.047 43.199 42.059 0.155 0.000 1.247 1014 L HN 0.417 nan 8.230 nan 0.000 0.416 1015 F N 3.034 123.037 119.950 0.087 0.000 2.507 1015 F HA 0.565 5.092 4.527 0.000 0.000 0.325 1015 F C 0.068 175.884 175.800 0.027 0.000 1.116 1015 F CA -0.373 57.665 58.000 0.063 0.000 0.930 1015 F CB 2.413 41.433 39.000 0.034 0.000 1.146 1015 F HN 0.495 nan 8.300 nan 0.000 0.447 1016 S N 1.577 117.412 115.700 0.225 0.000 2.570 1016 S HA 0.802 5.272 4.470 0.000 0.000 0.286 1016 S C -1.720 172.934 174.600 0.089 0.000 1.099 1016 S CA -0.674 57.556 58.200 0.050 0.000 0.913 1016 S CB 2.576 65.884 63.200 0.181 0.000 1.085 1016 S HN 0.590 nan 8.310 nan 0.000 0.480 1017 D N 0.111 120.471 120.400 -0.067 0.000 2.736 1017 D HA 0.562 5.202 4.640 0.000 0.000 0.223 1017 D C -0.861 175.444 176.300 0.008 0.000 1.231 1017 D CA -0.661 53.364 54.000 0.042 0.000 0.818 1017 D CB 1.623 42.434 40.800 0.019 0.000 1.587 1017 D HN 0.836 nan 8.370 nan 0.000 0.463 1018 I N -0.657 119.947 120.570 0.057 0.000 2.797 1018 I HA 0.847 5.017 4.170 0.000 0.000 0.307 1018 I C -1.099 175.021 176.117 0.005 0.000 1.033 1018 I CA -1.042 60.278 61.300 0.033 0.000 1.071 1018 I CB 2.081 40.024 38.000 -0.094 0.000 1.255 1018 I HN 0.122 nan 8.210 nan 0.000 0.445 1019 V N 3.225 123.156 119.914 0.027 0.000 2.638 1019 V HA 0.757 4.877 4.120 0.000 0.000 0.306 1019 V C 0.602 176.712 176.094 0.028 0.000 1.052 1019 V CA 0.341 62.655 62.300 0.024 0.000 0.885 1019 V CB 0.948 32.783 31.823 0.020 0.000 0.999 1019 V HN 1.229 nan 8.190 nan 0.000 0.424 1020 G N 3.229 112.039 108.800 0.016 0.000 2.227 1020 G HA2 -0.246 3.714 3.960 0.000 0.000 0.168 1020 G HA3 -0.246 3.714 3.960 0.000 0.000 0.168 1020 G C 0.449 175.315 174.900 -0.058 0.000 1.006 1020 G CA 0.330 45.420 45.100 -0.016 0.000 0.684 1020 G HN 0.719 nan 8.290 nan 0.000 0.489 1021 F N 2.356 122.199 119.950 -0.179 0.000 2.098 1021 F HA 0.083 4.610 4.527 -0.000 0.000 0.294 1021 F C 2.511 178.203 175.800 -0.180 0.000 1.107 1021 F CA 2.722 60.579 58.000 -0.239 0.000 1.234 1021 F CB -0.456 38.402 39.000 -0.236 0.000 1.002 1021 F HN 0.082 nan 8.300 nan 0.000 0.472 1022 T N 0.625 115.041 114.554 -0.230 0.000 2.684 1022 T HA -0.246 4.104 4.350 0.000 0.000 0.267 1022 T C 1.981 176.502 174.700 -0.298 0.000 1.036 1022 T CA 1.871 63.792 62.100 -0.299 0.000 1.148 1022 T CB -0.361 68.455 68.868 -0.086 0.000 0.863 1022 T HN 0.094 nan 8.240 nan 0.000 0.436 1023 R N 1.018 121.399 120.500 -0.198 0.000 2.083 1023 R HA 0.048 4.388 4.340 0.000 0.000 0.237 1023 R C 2.375 178.546 176.300 -0.215 0.000 1.137 1023 R CA 1.659 57.661 56.100 -0.163 0.000 0.951 1023 R CB -0.656 29.581 30.300 -0.104 0.000 0.851 1023 R HN 0.472 nan 8.270 nan 0.000 0.434 1024 M N -0.105 119.328 119.600 -0.278 0.000 2.175 1024 M HA -0.129 4.351 4.480 0.000 0.000 0.264 1024 M C 1.560 177.631 176.300 -0.380 0.000 1.063 1024 M CA 2.253 57.363 55.300 -0.316 0.000 1.119 1024 M CB -0.061 32.305 32.600 -0.391 0.000 1.377 1024 M HN 0.310 nan 8.290 nan 0.000 0.415 1025 S N 0.437 115.813 115.700 -0.541 0.000 2.522 1025 S HA -0.083 4.387 4.470 0.000 0.000 0.227 1025 S C 1.537 175.946 174.600 -0.318 0.000 0.986 1025 S CA 0.746 58.633 58.200 -0.522 0.000 0.929 1025 S CB -0.962 61.710 63.200 -0.880 0.000 0.769 1025 S HN 0.725 nan 8.310 nan 0.000 0.529 1026 N N 2.913 121.457 118.700 -0.259 0.000 2.309 1026 N HA -0.030 4.710 4.740 0.000 0.000 0.182 1026 N C 1.352 176.781 175.510 -0.134 0.000 1.018 1026 N CA 1.210 54.159 53.050 -0.168 0.000 0.876 1026 N CB -0.519 37.886 38.487 -0.136 0.000 0.972 1026 N HN 0.516 nan 8.380 nan 0.000 0.434 1027 A N 0.368 123.101 122.820 -0.145 0.000 2.310 1027 A HA 0.352 4.672 4.320 0.000 0.000 0.230 1027 A C 0.492 178.014 177.584 -0.103 0.000 1.294 1027 A CA -0.218 51.754 52.037 -0.109 0.000 0.898 1027 A CB -0.602 18.335 19.000 -0.104 0.000 0.917 1027 A HN 0.470 nan 8.150 nan 0.000 0.491 1028 L N -4.463 116.690 121.223 -0.115 0.000 2.357 1028 L HA 0.732 5.072 4.340 0.000 0.000 0.244 1028 L C -0.872 175.952 176.870 -0.076 0.000 1.115 1028 L CA -1.236 53.548 54.840 -0.093 0.000 0.919 1028 L CB 0.640 42.633 42.059 -0.111 0.000 1.532 1028 L HN 0.086 nan 8.230 nan 0.000 0.416 1029 Q N -0.555 119.213 119.800 -0.053 0.000 2.351 1029 Q HA 0.451 4.791 4.340 0.000 0.000 0.273 1029 Q C 0.732 176.716 176.000 -0.027 0.000 1.077 1029 Q CA -0.080 55.700 55.803 -0.038 0.000 0.843 1029 Q CB 1.283 30.006 28.738 -0.025 0.000 1.367 1029 Q HN 0.838 nan 8.270 nan 0.000 0.449 1030 S N 1.022 116.710 115.700 -0.019 0.000 2.411 1030 S HA -0.410 4.060 4.470 0.000 0.000 0.293 1030 S C 1.629 176.234 174.600 0.008 0.000 1.146 1030 S CA 2.840 61.037 58.200 -0.004 0.000 1.337 1030 S CB -0.260 62.940 63.200 0.000 0.000 1.258 1030 S HN 0.737 nan 8.310 nan 0.000 0.453 1031 Q N 0.573 120.379 119.800 0.009 0.000 2.135 1031 Q HA 0.026 4.366 4.340 0.000 0.000 0.204 1031 Q C 2.172 178.186 176.000 0.023 0.000 0.981 1031 Q CA 2.032 57.846 55.803 0.018 0.000 0.856 1031 Q CB -1.207 27.540 28.738 0.015 0.000 0.902 1031 Q HN 0.669 nan 8.270 nan 0.000 0.425 1032 G N -0.963 107.843 108.800 0.010 0.000 2.432 1032 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 1032 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 1032 G C 1.401 176.311 174.900 0.016 0.000 1.135 1032 G CA 0.964 46.068 45.100 0.008 0.000 0.767 1032 G HN 0.306 nan 8.290 nan 0.000 0.550 1033 V N 1.617 121.538 119.914 0.011 0.000 2.261 1033 V HA -0.138 3.982 4.120 0.000 0.000 0.246 1033 V C 3.335 179.523 176.094 0.156 0.000 1.047 1033 V CA 2.066 64.398 62.300 0.053 0.000 1.015 1033 V CB -1.053 30.791 31.823 0.034 0.000 0.642 1033 V HN 0.454 nan 8.190 nan 0.000 0.446 1034 A N -0.326 122.555 122.820 0.102 0.000 1.908 1034 A HA -0.258 4.062 4.320 0.000 0.000 0.218 1034 A C 2.177 179.813 177.584 0.087 0.000 1.181 1034 A CA 2.033 54.124 52.037 0.090 0.000 0.627 1034 A CB -0.488 18.547 19.000 0.058 0.000 0.818 1034 A HN 0.666 nan 8.150 nan 0.000 0.445 1035 E N -0.920 119.330 120.200 0.083 0.000 2.107 1035 E HA -0.135 4.215 4.350 0.000 0.000 0.191 1035 E C 1.933 178.612 176.600 0.132 0.000 0.982 1035 E CA 1.008 57.461 56.400 0.087 0.000 0.809 1035 E CB -0.230 29.514 29.700 0.074 0.000 0.756 1035 E HN 0.487 nan 8.360 nan 0.000 0.459 1036 L N 1.303 122.620 121.223 0.157 0.000 2.027 1036 L HA -0.112 4.228 4.340 0.000 0.000 0.206 1036 L C 2.070 179.103 176.870 0.271 0.000 1.074 1036 L CA 1.399 56.369 54.840 0.217 0.000 0.745 1036 L CB -0.484 41.654 42.059 0.131 0.000 0.898 1036 L HN 0.140 nan 8.230 nan 0.000 0.433 1037 L N -0.575 120.784 121.223 0.227 0.000 2.017 1037 L HA -0.230 4.110 4.340 0.000 0.000 0.208 1037 L C 2.257 179.126 176.870 -0.002 0.000 1.073 1037 L CA 1.463 56.266 54.840 -0.061 0.000 0.745 1037 L CB -0.454 41.511 42.059 -0.156 0.000 0.894 1037 L HN 0.418 nan 8.230 nan 0.000 0.432 1038 N N -0.020 118.692 118.700 0.021 0.000 2.166 1038 N HA -0.265 4.475 4.740 0.000 0.000 0.186 1038 N C 1.611 177.137 175.510 0.027 0.000 1.019 1038 N CA 1.465 54.508 53.050 -0.012 0.000 0.856 1038 N CB -0.226 38.268 38.487 0.011 0.000 0.993 1038 N HN 0.468 nan 8.380 nan 0.000 0.426 1039 E N 0.073 120.345 120.200 0.121 0.000 2.038 1039 E HA -0.249 4.101 4.350 0.000 0.000 0.195 1039 E C 1.991 178.692 176.600 0.168 0.000 1.000 1039 E CA 1.017 57.513 56.400 0.160 0.000 0.803 1039 E CB -0.248 29.619 29.700 0.278 0.000 0.750 1039 E HN 0.440 nan 8.360 nan 0.000 0.448 1040 Y N 1.222 121.608 120.300 0.143 0.000 2.145 1040 Y HA -0.158 4.392 4.550 -0.000 0.000 0.286 1040 Y C 1.946 177.837 175.900 -0.014 0.000 1.145 1040 Y CA 1.669 59.842 58.100 0.121 0.000 1.148 1040 Y CB -0.387 38.179 38.460 0.177 0.000 0.981 1040 Y HN 0.036 nan 8.280 nan 0.000 0.507 1041 L N -0.004 120.987 121.223 -0.387 0.000 2.083 1041 L HA -0.164 4.176 4.340 0.000 0.000 0.209 1041 L C 2.737 179.412 176.870 -0.326 0.000 1.083 1041 L CA 1.284 55.776 54.840 -0.579 0.000 0.752 1041 L CB -1.264 40.424 42.059 -0.619 0.000 0.899 1041 L HN 0.463 nan 8.230 nan 0.000 0.433 1042 G N -0.609 108.085 108.800 -0.175 0.000 2.418 1042 G HA2 -0.226 3.735 3.960 0.000 0.000 0.217 1042 G HA3 -0.226 3.735 3.960 0.000 0.000 0.217 1042 G C 1.481 176.328 174.900 -0.087 0.000 1.158 1042 G CA 0.343 45.388 45.100 -0.091 0.000 0.771 1042 G HN 0.245 nan 8.290 nan 0.000 0.545 1043 E N 0.142 120.278 120.200 -0.106 0.000 2.051 1043 E HA -0.088 4.262 4.350 0.000 0.000 0.192 1043 E C 2.721 179.261 176.600 -0.100 0.000 0.991 1043 E CA 0.787 57.134 56.400 -0.089 0.000 0.799 1043 E CB -0.286 29.366 29.700 -0.081 0.000 0.748 1043 E HN 0.297 nan 8.360 nan 0.000 0.449 1044 M N 0.377 119.859 119.600 -0.196 0.000 2.086 1044 M HA -0.111 4.369 4.480 0.000 0.000 0.261 1044 M C 2.514 178.808 176.300 -0.010 0.000 1.067 1044 M CA 1.940 57.159 55.300 -0.134 0.000 1.116 1044 M CB -1.788 30.640 32.600 -0.287 0.000 1.348 1044 M HN 0.170 nan 8.290 nan 0.000 0.407 1045 T N -1.664 112.893 114.554 0.005 0.000 2.821 1045 T HA -0.094 4.256 4.350 0.000 0.000 0.267 1045 T C 2.006 176.763 174.700 0.096 0.000 1.046 1045 T CA 0.915 63.068 62.100 0.089 0.000 1.139 1045 T CB -0.374 68.567 68.868 0.122 0.000 0.871 1045 T HN 0.341 nan 8.240 nan 0.000 0.454 1046 R N 1.148 121.683 120.500 0.057 0.000 2.096 1046 R HA 0.098 4.438 4.340 0.000 0.000 0.235 1046 R C 2.929 179.308 176.300 0.132 0.000 1.127 1046 R CA 1.273 57.434 56.100 0.102 0.000 0.968 1046 R CB -0.657 29.669 30.300 0.044 0.000 0.861 1046 R HN 0.563 nan 8.270 nan 0.000 0.440 1047 A N 0.478 123.344 122.820 0.077 0.000 1.930 1047 A HA -0.088 4.232 4.320 0.000 0.000 0.217 1047 A C 2.304 179.952 177.584 0.106 0.000 1.175 1047 A CA 1.159 53.238 52.037 0.070 0.000 0.627 1047 A CB -0.308 18.715 19.000 0.039 0.000 0.815 1047 A HN 0.106 nan 8.150 nan 0.000 0.443 1048 V N -1.330 118.661 119.914 0.128 0.000 2.323 1048 V HA -0.190 3.930 4.120 0.000 0.000 0.244 1048 V C 2.258 178.415 176.094 0.105 0.000 1.041 1048 V CA 1.962 64.341 62.300 0.132 0.000 1.025 1048 V CB -0.910 30.969 31.823 0.094 0.000 0.656 1048 V HN 0.644 nan 8.190 nan 0.000 0.451 1049 F N 1.373 121.318 119.950 -0.007 0.000 2.134 1049 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 1049 F C 2.354 178.149 175.800 -0.008 0.000 1.097 1049 F CA 1.993 59.980 58.000 -0.022 0.000 1.264 1049 F CB -0.236 38.751 39.000 -0.022 0.000 1.001 1049 F HN 0.204 nan 8.300 nan 0.000 0.479 1050 E N -0.305 119.888 120.200 -0.011 0.000 2.204 1050 E HA -0.179 4.171 4.350 0.000 0.000 0.195 1050 E C 0.865 177.390 176.600 -0.126 0.000 0.990 1050 E CA 0.910 57.250 56.400 -0.100 0.000 0.821 1050 E CB -0.213 29.507 29.700 0.032 0.000 0.750 1050 E HN 0.464 nan 8.360 nan 0.000 0.477 1051 N N 0.805 119.473 118.700 -0.053 0.000 2.279 1051 N HA 0.024 4.764 4.740 0.000 0.000 0.226 1051 N C -0.578 174.933 175.510 0.002 0.000 1.126 1051 N CA 0.114 53.167 53.050 0.004 0.000 0.846 1051 N CB 0.812 39.358 38.487 0.098 0.000 1.050 1051 N HN 0.134 nan 8.380 nan 0.000 0.502 1052 Q N -0.701 119.009 119.800 -0.150 0.000 2.461 1052 Q HA -0.156 4.184 4.340 0.000 0.000 0.273 1052 Q C 0.512 176.419 176.000 -0.155 0.000 1.163 1052 Q CA 0.649 56.342 55.803 -0.183 0.000 0.929 1052 Q CB -1.651 27.005 28.738 -0.137 0.000 1.334 1052 Q HN 0.432 nan 8.270 nan 0.000 0.499 1053 G N -0.383 108.302 108.800 -0.191 0.000 2.547 1053 G HA2 0.508 4.468 3.960 0.000 0.000 0.291 1053 G HA3 0.508 4.468 3.960 0.000 0.000 0.291 1053 G C -0.369 174.299 174.900 -0.388 0.000 1.211 1053 G CA -0.180 44.563 45.100 -0.596 0.000 0.950 1053 G HN 0.035 nan 8.290 nan 0.000 0.504 1054 T N 0.223 114.500 114.554 -0.461 0.000 2.779 1054 T HA 0.375 4.725 4.350 0.000 0.000 0.280 1054 T C -0.042 174.542 174.700 -0.193 0.000 0.987 1054 T CA -0.243 61.717 62.100 -0.234 0.000 0.966 1054 T CB 1.574 70.342 68.868 -0.165 0.000 0.933 1054 T HN 0.272 nan 8.240 nan 0.000 0.442 1055 V N 4.396 124.234 119.914 -0.128 0.000 2.405 1055 V HA 0.085 4.205 4.120 0.000 0.000 0.264 1055 V C 1.434 177.439 176.094 -0.148 0.000 1.048 1055 V CA -0.127 62.093 62.300 -0.133 0.000 0.966 1055 V CB 0.934 32.676 31.823 -0.135 0.000 1.015 1055 V HN 0.932 nan 8.190 nan 0.000 0.477 1056 D N 4.686 125.007 120.400 -0.132 0.000 2.085 1056 D HA -0.013 4.627 4.640 0.000 0.000 0.199 1056 D C 0.721 176.933 176.300 -0.145 0.000 0.981 1056 D CA 1.260 55.213 54.000 -0.079 0.000 0.834 1056 D CB 0.603 41.351 40.800 -0.087 0.000 0.992 1056 D HN 0.762 nan 8.370 nan 0.000 0.457 1057 K N -2.180 118.091 120.400 -0.217 0.000 2.735 1057 K HA 0.324 4.644 4.320 0.000 0.000 0.295 1057 K C -1.495 174.963 176.600 -0.236 0.000 1.052 1057 K CA -0.845 55.271 56.287 -0.286 0.000 0.853 1057 K CB 0.343 32.791 32.500 -0.087 0.000 1.535 1057 K HN -0.094 nan 8.250 nan 0.000 0.383 1058 F N 0.359 120.334 119.950 0.042 0.000 2.507 1058 F HA 0.604 5.131 4.527 0.000 0.000 0.327 1058 F C -0.393 175.448 175.800 0.067 0.000 1.068 1058 F CA -1.382 56.649 58.000 0.052 0.000 0.965 1058 F CB 2.528 41.547 39.000 0.032 0.000 1.192 1058 F HN 0.077 nan 8.300 nan 0.000 0.476 1059 V N 2.692 122.776 119.914 0.283 0.000 2.380 1059 V HA 0.503 4.623 4.120 0.000 0.000 0.268 1059 V C 0.416 176.599 176.094 0.149 0.000 1.008 1059 V CA -0.048 62.361 62.300 0.182 0.000 0.823 1059 V CB 0.214 32.135 31.823 0.163 0.000 1.053 1059 V HN 1.158 nan 8.190 nan 0.000 0.446 1060 G N 5.093 113.970 108.800 0.128 0.000 2.543 1060 G HA2 -0.320 3.640 3.960 0.000 0.000 0.286 1060 G HA3 -0.320 3.640 3.960 0.000 0.000 0.286 1060 G C 0.366 175.286 174.900 0.033 0.000 1.153 1060 G CA 0.742 45.887 45.100 0.075 0.000 0.968 1060 G HN 0.913 nan 8.290 nan 0.000 0.544 1061 D N 1.425 121.831 120.400 0.011 0.000 2.368 1061 D HA 0.621 5.261 4.640 0.000 0.000 0.218 1061 D C 0.915 177.324 176.300 0.182 0.000 1.112 1061 D CA 0.992 54.993 54.000 0.002 0.000 0.834 1061 D CB 0.092 40.756 40.800 -0.226 0.000 0.953 1061 D HN 0.987 nan 8.370 nan 0.000 0.505 1062 A N 0.672 123.599 122.820 0.178 0.000 2.293 1062 A HA 0.625 4.946 4.320 0.000 0.000 0.302 1062 A C -0.341 177.423 177.584 0.300 0.000 1.119 1062 A CA -0.609 51.565 52.037 0.229 0.000 0.823 1062 A CB 0.644 19.757 19.000 0.188 0.000 1.097 1062 A HN 0.206 nan 8.150 nan 0.000 0.491 1063 I N 1.417 122.172 120.570 0.308 0.000 2.509 1063 I HA 0.440 4.610 4.170 0.000 0.000 0.293 1063 I C -0.319 175.911 176.117 0.189 0.000 1.020 1063 I CA -0.271 61.211 61.300 0.303 0.000 1.088 1063 I CB 1.583 39.745 38.000 0.269 0.000 1.267 1063 I HN 0.826 nan 8.210 nan 0.000 0.430 1064 M N 5.163 124.791 119.600 0.047 0.000 2.190 1064 M HA 0.766 5.246 4.480 0.000 0.000 0.312 1064 M C -1.383 174.796 176.300 -0.201 0.000 0.990 1064 M CA -0.339 54.798 55.300 -0.271 0.000 0.927 1064 M CB 1.923 34.319 32.600 -0.339 0.000 1.571 1064 M HN 0.776 nan 8.290 nan 0.000 0.427 1065 A N 5.610 128.313 122.820 -0.195 0.000 2.401 1065 A HA 0.892 5.212 4.320 0.000 0.000 0.310 1065 A C -1.730 175.783 177.584 -0.118 0.000 1.075 1065 A CA -0.760 51.206 52.037 -0.119 0.000 0.746 1065 A CB 1.512 20.520 19.000 0.013 0.000 1.277 1065 A HN 0.890 nan 8.150 nan 0.000 0.425 1066 L N 0.902 121.983 121.223 -0.236 0.000 2.354 1066 L HA 0.601 4.941 4.340 0.000 0.000 0.269 1066 L C -1.583 175.036 176.870 -0.419 0.000 1.005 1066 L CA -0.652 54.099 54.840 -0.148 0.000 0.819 1066 L CB 1.878 43.912 42.059 -0.042 0.000 1.311 1066 L HN 0.730 nan 8.230 nan 0.000 0.423 1067 Y N 0.251 120.536 120.300 -0.024 0.000 2.329 1067 Y HA 0.567 5.117 4.550 0.000 0.000 0.328 1067 Y C 0.759 176.643 175.900 -0.027 0.000 0.992 1067 Y CA -0.447 57.634 58.100 -0.032 0.000 1.151 1067 Y CB 2.040 40.469 38.460 -0.052 0.000 1.150 1067 Y HN 0.763 nan 8.280 nan 0.000 0.450 1068 G N 1.280 110.117 108.800 0.061 0.000 2.192 1068 G HA2 0.220 4.180 3.960 0.000 0.000 0.193 1068 G HA3 0.220 4.180 3.960 0.000 0.000 0.193 1068 G C -0.317 174.612 174.900 0.049 0.000 0.999 1068 G CA -0.203 44.924 45.100 0.045 0.000 0.659 1068 G HN 1.259 nan 8.290 nan 0.000 0.503 1069 A N -0.331 122.524 122.820 0.058 0.000 2.577 1069 A HA 0.852 5.172 4.320 0.000 0.000 0.297 1069 A C -1.659 175.991 177.584 0.111 0.000 1.060 1069 A CA -0.131 51.989 52.037 0.137 0.000 0.697 1069 A CB 1.303 20.450 19.000 0.246 0.000 1.281 1069 A HN 0.066 nan 8.150 nan 0.000 0.402 1070 P HA -0.086 nan 4.420 nan 0.000 0.219 1070 P C 0.417 177.705 177.300 -0.020 0.000 1.150 1070 P CA 0.806 63.885 63.100 -0.035 0.000 0.814 1070 P CB 0.266 31.760 31.700 -0.344 0.000 0.787 1071 E N 0.897 121.066 120.200 -0.052 0.000 2.338 1071 E HA 0.054 4.404 4.350 0.000 0.000 0.272 1071 E C -0.102 176.491 176.600 -0.012 0.000 1.029 1071 E CA -0.469 55.909 56.400 -0.037 0.000 0.872 1071 E CB 0.536 30.203 29.700 -0.054 0.000 1.015 1071 E HN -0.073 nan 8.360 nan 0.000 0.417 1072 E N 3.544 123.741 120.200 -0.006 0.000 2.422 1072 E HA 0.148 4.498 4.350 0.000 0.000 0.260 1072 E C -0.758 175.840 176.600 -0.005 0.000 1.108 1072 E CA 0.438 56.839 56.400 0.002 0.000 0.943 1072 E CB 0.598 30.299 29.700 0.001 0.000 0.961 1072 E HN 0.505 nan 8.360 nan 0.000 0.443 1073 M N 2.397 121.996 119.600 -0.002 0.000 2.373 1073 M HA 0.206 4.686 4.480 0.000 0.000 0.290 1073 M C -1.098 175.191 176.300 -0.019 0.000 1.143 1073 M CA -0.494 54.801 55.300 -0.008 0.000 0.949 1073 M CB 1.502 34.105 32.600 0.005 0.000 1.756 1073 M HN 0.654 nan 8.290 nan 0.000 0.494 1074 S N 3.759 119.441 115.700 -0.030 0.000 2.566 1074 S HA 0.263 4.733 4.470 0.000 0.000 0.280 1074 S C -2.323 172.221 174.600 -0.094 0.000 1.343 1074 S CA -0.572 57.603 58.200 -0.042 0.000 1.036 1074 S CB 0.343 63.521 63.200 -0.036 0.000 0.866 1074 S HN 0.613 nan 8.310 nan 0.000 0.526 1075 P HA -0.105 nan 4.420 nan 0.000 0.218 1075 P C 1.783 178.727 177.300 -0.594 0.000 1.148 1075 P CA 1.574 64.551 63.100 -0.205 0.000 0.822 1075 P CB -0.132 31.550 31.700 -0.029 0.000 0.784 1076 S N -1.052 114.307 115.700 -0.569 0.000 2.387 1076 S HA -0.100 4.370 4.470 0.000 0.000 0.226 1076 S C 1.912 176.273 174.600 -0.398 0.000 1.026 1076 S CA 0.838 58.579 58.200 -0.765 0.000 0.972 1076 S CB -0.994 62.113 63.200 -0.155 0.000 0.814 1076 S HN 0.022 nan 8.310 nan 0.000 0.477 1077 E N 1.623 121.691 120.200 -0.220 0.000 2.106 1077 E HA -0.094 4.256 4.350 0.000 0.000 0.192 1077 E C 2.319 178.837 176.600 -0.136 0.000 0.984 1077 E CA 0.949 57.270 56.400 -0.132 0.000 0.806 1077 E CB -0.410 29.248 29.700 -0.070 0.000 0.750 1077 E HN 0.711 nan 8.360 nan 0.000 0.458 1078 Q N 0.179 119.886 119.800 -0.155 0.000 2.061 1078 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 1078 Q C 2.346 178.197 176.000 -0.249 0.000 0.984 1078 Q CA 1.598 57.336 55.803 -0.108 0.000 0.846 1078 Q CB -0.064 28.619 28.738 -0.091 0.000 0.902 1078 Q HN 0.114 nan 8.270 nan 0.000 0.421 1079 V N 0.569 120.297 119.914 -0.310 0.000 2.358 1079 V HA -0.253 3.867 4.120 0.000 0.000 0.246 1079 V C 2.316 178.277 176.094 -0.223 0.000 1.047 1079 V CA 1.863 63.998 62.300 -0.276 0.000 1.035 1079 V CB -0.590 31.072 31.823 -0.269 0.000 0.658 1079 V HN 0.321 nan 8.190 nan 0.000 0.452 1080 R N 0.172 120.560 120.500 -0.187 0.000 2.080 1080 R HA -0.203 4.137 4.340 0.000 0.000 0.236 1080 R C 2.547 178.769 176.300 -0.131 0.000 1.137 1080 R CA 1.996 58.025 56.100 -0.118 0.000 0.943 1080 R CB -0.217 30.033 30.300 -0.083 0.000 0.846 1080 R HN 0.403 nan 8.270 nan 0.000 0.431 1081 R N -0.326 120.088 120.500 -0.143 0.000 2.096 1081 R HA -0.070 4.270 4.340 0.000 0.000 0.235 1081 R C 2.330 178.443 176.300 -0.313 0.000 1.127 1081 R CA 1.333 57.368 56.100 -0.109 0.000 0.968 1081 R CB -0.278 30.060 30.300 0.063 0.000 0.861 1081 R HN 0.306 nan 8.270 nan 0.000 0.440 1082 A N 1.272 123.665 122.820 -0.711 0.000 1.873 1082 A HA -0.122 4.198 4.320 0.000 0.000 0.215 1082 A C 2.058 179.445 177.584 -0.328 0.000 1.186 1082 A CA 1.052 52.538 52.037 -0.920 0.000 0.616 1082 A CB -0.323 18.139 19.000 -0.897 0.000 0.823 1082 A HN 0.077 nan 8.150 nan 0.000 0.442 1083 I N 0.094 120.536 120.570 -0.213 0.000 2.179 1083 I HA -0.253 3.917 4.170 0.000 0.000 0.242 1083 I C 2.967 179.053 176.117 -0.052 0.000 1.088 1083 I CA 1.585 62.831 61.300 -0.090 0.000 1.357 1083 I CB -1.581 36.383 38.000 -0.060 0.000 1.051 1083 I HN 0.369 nan 8.210 nan 0.000 0.409 1084 A N 0.270 123.054 122.820 -0.061 0.000 1.978 1084 A HA -0.195 4.125 4.320 0.000 0.000 0.220 1084 A C 2.419 179.999 177.584 -0.007 0.000 1.170 1084 A CA 2.344 54.364 52.037 -0.028 0.000 0.636 1084 A CB -0.991 17.992 19.000 -0.027 0.000 0.810 1084 A HN 0.431 nan 8.150 nan 0.000 0.448 1085 T N 0.177 114.730 114.554 -0.002 0.000 2.701 1085 T HA 0.000 4.350 4.350 0.000 0.000 0.263 1085 T C 2.294 177.035 174.700 0.068 0.000 1.040 1085 T CA 1.631 63.767 62.100 0.060 0.000 1.147 1085 T CB -0.508 68.447 68.868 0.144 0.000 0.865 1085 T HN 0.606 nan 8.240 nan 0.000 0.426 1086 A N 1.735 124.599 122.820 0.074 0.000 1.908 1086 A HA -0.161 4.159 4.320 0.000 0.000 0.218 1086 A C 2.376 180.012 177.584 0.086 0.000 1.181 1086 A CA 1.616 53.744 52.037 0.152 0.000 0.627 1086 A CB -0.518 18.573 19.000 0.153 0.000 0.818 1086 A HN 0.413 nan 8.150 nan 0.000 0.445 1087 R N -1.125 119.394 120.500 0.033 0.000 2.075 1087 R HA -0.141 4.199 4.340 0.000 0.000 0.232 1087 R C 2.567 178.834 176.300 -0.055 0.000 1.126 1087 R CA 1.531 57.628 56.100 -0.005 0.000 0.963 1087 R CB -0.326 29.972 30.300 -0.003 0.000 0.858 1087 R HN 0.764 nan 8.270 nan 0.000 0.435 1088 Q N 0.530 120.305 119.800 -0.041 0.000 2.124 1088 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 1088 Q C 2.048 177.982 176.000 -0.110 0.000 0.977 1088 Q CA 1.500 57.270 55.803 -0.056 0.000 0.850 1088 Q CB 0.079 28.804 28.738 -0.022 0.000 0.901 1088 Q HN 0.336 nan 8.270 nan 0.000 0.429 1089 M N -0.018 119.504 119.600 -0.130 0.000 2.117 1089 M HA -0.177 4.303 4.480 0.000 0.000 0.262 1089 M C 2.239 178.212 176.300 -0.546 0.000 1.065 1089 M CA 1.170 56.322 55.300 -0.246 0.000 1.114 1089 M CB -0.210 32.310 32.600 -0.134 0.000 1.361 1089 M HN 0.319 nan 8.290 nan 0.000 0.408 1090 L N -0.109 120.728 121.223 -0.643 0.000 2.093 1090 L HA -0.166 4.174 4.340 0.000 0.000 0.208 1090 L C 2.247 178.934 176.870 -0.306 0.000 1.085 1090 L CA 0.873 55.320 54.840 -0.656 0.000 0.755 1090 L CB -0.045 41.811 42.059 -0.337 0.000 0.904 1090 L HN 0.049 nan 8.230 nan 0.000 0.435 1091 V N -0.003 119.791 119.914 -0.200 0.000 2.358 1091 V HA -0.269 3.851 4.120 0.000 0.000 0.246 1091 V C 2.760 178.770 176.094 -0.140 0.000 1.047 1091 V CA 1.659 63.881 62.300 -0.129 0.000 1.035 1091 V CB -0.830 30.939 31.823 -0.089 0.000 0.658 1091 V HN 0.581 nan 8.190 nan 0.000 0.452 1092 A N -0.303 122.425 122.820 -0.153 0.000 1.933 1092 A HA -0.211 4.109 4.320 0.000 0.000 0.218 1092 A C 2.157 179.644 177.584 -0.161 0.000 1.175 1092 A CA 2.083 54.036 52.037 -0.140 0.000 0.628 1092 A CB -0.566 18.364 19.000 -0.117 0.000 0.814 1092 A HN 0.461 nan 8.150 nan 0.000 0.444 1093 L N 0.067 121.187 121.223 -0.171 0.000 2.083 1093 L HA -0.141 4.199 4.340 0.000 0.000 0.209 1093 L C 2.172 178.960 176.870 -0.137 0.000 1.083 1093 L CA 2.319 57.091 54.840 -0.115 0.000 0.752 1093 L CB -0.521 41.488 42.059 -0.084 0.000 0.899 1093 L HN 0.521 nan 8.230 nan 0.000 0.433 1094 E N -0.619 119.507 120.200 -0.124 0.000 2.106 1094 E HA -0.266 4.084 4.350 0.000 0.000 0.192 1094 E C 2.093 178.611 176.600 -0.136 0.000 0.984 1094 E CA 1.219 57.563 56.400 -0.093 0.000 0.806 1094 E CB -0.158 29.501 29.700 -0.068 0.000 0.750 1094 E HN 0.458 nan 8.360 nan 0.000 0.458 1095 K N 1.189 121.493 120.400 -0.161 0.000 2.026 1095 K HA -0.155 4.165 4.320 0.000 0.000 0.208 1095 K C 2.162 178.581 176.600 -0.302 0.000 1.048 1095 K CA 0.957 57.136 56.287 -0.180 0.000 0.929 1095 K CB -0.070 32.337 32.500 -0.154 0.000 0.713 1095 K HN 0.072 nan 8.250 nan 0.000 0.439 1096 L N 1.208 122.163 121.223 -0.447 0.000 2.042 1096 L HA -0.228 4.112 4.340 0.000 0.000 0.210 1096 L C 2.304 178.512 176.870 -1.102 0.000 1.076 1096 L CA 1.132 55.401 54.840 -0.951 0.000 0.749 1096 L CB -0.570 40.786 42.059 -1.172 0.000 0.893 1096 L HN 0.300 nan 8.230 nan 0.000 0.432 1097 N N -0.363 118.028 118.700 -0.515 0.000 2.166 1097 N HA -0.228 4.512 4.740 0.000 0.000 0.186 1097 N C 1.879 177.363 175.510 -0.043 0.000 1.019 1097 N CA 1.112 54.120 53.050 -0.071 0.000 0.856 1097 N CB -0.128 38.398 38.487 0.066 0.000 0.993 1097 N HN 0.284 nan 8.380 nan 0.000 0.426 1098 Q N 0.615 120.345 119.800 -0.117 0.000 2.050 1098 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 1098 Q C 1.942 177.908 176.000 -0.056 0.000 0.980 1098 Q CA 1.985 57.751 55.803 -0.063 0.000 0.840 1098 Q CB -0.940 27.753 28.738 -0.075 0.000 0.898 1098 Q HN 0.359 nan 8.270 nan 0.000 0.424 1099 G N -0.769 107.941 108.800 -0.150 0.000 2.402 1099 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 1099 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 1099 G C 0.903 175.836 174.900 0.054 0.000 1.162 1099 G CA 0.725 45.767 45.100 -0.098 0.000 0.777 1099 G HN 0.371 nan 8.290 nan 0.000 0.539 1100 W N 0.932 122.246 121.300 0.022 0.000 2.363 1100 W HA -0.030 4.631 4.660 0.001 0.000 0.296 1100 W C 2.657 179.183 176.519 0.012 0.000 1.212 1100 W CA 1.059 58.416 57.345 0.021 0.000 1.260 1100 W CB -1.005 28.471 29.460 0.027 0.000 1.131 1100 W HN 0.390 nan 8.180 nan 0.000 0.530 1101 Q N 1.241 121.176 119.800 0.225 0.000 2.050 1101 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 1101 Q C 1.749 177.804 176.000 0.092 0.000 0.980 1101 Q CA 2.318 58.199 55.803 0.130 0.000 0.840 1101 Q CB -0.715 28.076 28.738 0.088 0.000 0.898 1101 Q HN 0.340 nan 8.270 nan 0.000 0.424 1102 E N -0.401 119.845 120.200 0.077 0.000 2.204 1102 E HA -0.116 4.234 4.350 0.000 0.000 0.194 1102 E C 1.886 178.524 176.600 0.064 0.000 0.989 1102 E CA 0.850 57.282 56.400 0.054 0.000 0.824 1102 E CB 0.017 29.738 29.700 0.035 0.000 0.756 1102 E HN 0.330 nan 8.360 nan 0.000 0.477 1103 R N -0.752 119.806 120.500 0.097 0.000 2.297 1103 R HA 0.092 4.432 4.340 0.000 0.000 0.197 1103 R C 1.059 177.401 176.300 0.071 0.000 0.943 1103 R CA 0.509 56.664 56.100 0.092 0.000 1.038 1103 R CB 0.587 30.969 30.300 0.138 0.000 0.957 1103 R HN 0.198 nan 8.270 nan 0.000 0.484 1104 G N 0.898 109.740 108.800 0.071 0.000 2.136 1104 G HA2 -0.259 3.701 3.960 0.000 0.000 0.242 1104 G HA3 -0.259 3.701 3.960 0.000 0.000 0.242 1104 G C 0.553 175.470 174.900 0.029 0.000 0.989 1104 G CA -0.047 45.079 45.100 0.043 0.000 0.682 1104 G HN 0.282 nan 8.290 nan 0.000 0.522 1105 L N -0.619 120.634 121.223 0.051 0.000 2.375 1105 L HA 0.316 4.656 4.340 0.000 0.000 0.215 1105 L C 1.376 178.229 176.870 -0.028 0.000 1.108 1105 L CA 1.224 56.051 54.840 -0.021 0.000 0.830 1105 L CB 0.154 42.173 42.059 -0.067 0.000 0.959 1105 L HN 0.488 nan 8.230 nan 0.000 0.457 1106 V N -5.284 114.663 119.914 0.054 0.000 3.078 1106 V HA 0.844 4.964 4.120 0.000 0.000 0.311 1106 V C 0.475 176.603 176.094 0.057 0.000 1.138 1106 V CA -0.298 62.035 62.300 0.055 0.000 1.007 1106 V CB 1.167 33.068 31.823 0.130 0.000 1.045 1106 V HN 0.181 nan 8.190 nan 0.000 0.432 1107 G N 1.071 109.895 108.800 0.039 0.000 2.176 1107 G HA2 -0.229 3.731 3.960 0.000 0.000 0.252 1107 G HA3 -0.229 3.731 3.960 0.000 0.000 0.252 1107 G C 0.051 174.964 174.900 0.021 0.000 1.024 1107 G CA 0.839 45.959 45.100 0.033 0.000 0.755 1107 G HN 1.290 nan 8.290 nan 0.000 0.507 1108 R N -0.624 119.881 120.500 0.010 0.000 2.643 1108 R HA 0.504 4.844 4.340 0.000 0.000 0.269 1108 R C 0.772 177.066 176.300 -0.010 0.000 1.037 1108 R CA -0.225 55.876 56.100 0.002 0.000 0.894 1108 R CB 0.474 30.776 30.300 0.004 0.000 1.238 1108 R HN 0.112 nan 8.270 nan 0.000 0.459 1109 N N 2.063 120.757 118.700 -0.011 0.000 2.681 1109 N HA -0.197 4.543 4.740 0.000 0.000 0.250 1109 N C -1.125 174.374 175.510 -0.019 0.000 1.133 1109 N CA 1.640 54.679 53.050 -0.018 0.000 0.732 1109 N CB -0.334 38.137 38.487 -0.027 0.000 1.107 1109 N HN 0.772 nan 8.380 nan 0.000 0.559 1110 E N -1.308 118.886 120.200 -0.012 0.000 2.197 1110 E HA -0.172 4.178 4.350 0.000 0.000 0.184 1110 E C -0.926 175.666 176.600 -0.015 0.000 1.439 1110 E CA 0.754 57.148 56.400 -0.009 0.000 0.688 1110 E CB -1.116 28.580 29.700 -0.007 0.000 1.090 1110 E HN 0.306 nan 8.360 nan 0.000 0.341 1111 V N 2.532 122.436 119.914 -0.017 0.000 2.328 1111 V HA 0.331 4.451 4.120 0.000 0.000 0.278 1111 V C -1.422 174.669 176.094 -0.005 0.000 1.021 1111 V CA -1.517 60.766 62.300 -0.028 0.000 0.838 1111 V CB 1.349 33.141 31.823 -0.053 0.000 0.999 1111 V HN 0.221 nan 8.190 nan 0.000 0.447 1112 P HA 0.193 nan 4.420 nan 0.000 0.270 1112 P C -2.525 174.802 177.300 0.044 0.000 1.223 1112 P CA -1.117 61.997 63.100 0.023 0.000 0.785 1112 P CB -0.042 31.670 31.700 0.021 0.000 0.923 1113 P HA 0.006 nan 4.420 nan 0.000 0.270 1113 P C -0.155 177.220 177.300 0.125 0.000 1.223 1113 P CA 0.032 63.204 63.100 0.119 0.000 0.785 1113 P CB 0.354 32.121 31.700 0.111 0.000 0.923 1114 V N 3.238 123.269 119.914 0.195 0.000 2.740 1114 V HA 0.076 4.197 4.120 0.000 0.000 0.303 1114 V C 1.305 177.502 176.094 0.172 0.000 1.054 1114 V CA 0.192 62.599 62.300 0.178 0.000 1.106 1114 V CB -0.333 31.657 31.823 0.278 0.000 0.957 1114 V HN 0.491 nan 8.190 nan 0.000 0.486 1115 R N 3.219 123.802 120.500 0.139 0.000 2.532 1115 R HA 0.560 4.901 4.340 0.000 0.000 0.295 1115 R C -1.068 175.358 176.300 0.211 0.000 0.968 1115 R CA -0.512 55.680 56.100 0.153 0.000 0.916 1115 R CB 1.832 32.189 30.300 0.095 0.000 1.124 1115 R HN 0.621 nan 8.270 nan 0.000 0.463 1116 F N 1.838 121.832 119.950 0.073 0.000 2.495 1116 F HA 0.518 5.045 4.527 0.000 0.000 0.327 1116 F C -0.597 175.250 175.800 0.078 0.000 1.103 1116 F CA -0.683 57.371 58.000 0.089 0.000 0.949 1116 F CB 1.400 40.464 39.000 0.106 0.000 1.142 1116 F HN 0.286 nan 8.300 nan 0.000 0.457 1117 R N 4.541 124.591 120.500 -0.750 0.000 2.621 1117 R HA 0.638 4.978 4.340 0.000 0.000 0.284 1117 R C -1.940 173.892 176.300 -0.780 0.000 0.998 1117 R CA -0.828 54.948 56.100 -0.541 0.000 0.895 1117 R CB 1.891 32.054 30.300 -0.229 0.000 1.195 1117 R HN 0.800 nan 8.270 nan 0.000 0.450 1118 C N 1.535 120.589 119.300 -0.410 0.000 2.686 1118 C HA 0.837 5.297 4.460 0.000 0.000 0.318 1118 C C -0.262 174.718 174.990 -0.016 0.000 1.160 1118 C CA -0.253 58.651 59.018 -0.189 0.000 1.396 1118 C CB 1.167 28.898 27.740 -0.014 0.000 1.924 1118 C HN 0.982 nan 8.230 nan 0.000 0.471 1119 G N 5.212 114.046 108.800 0.056 0.000 2.513 1119 G HA2 0.779 4.739 3.960 0.000 0.000 0.317 1119 G HA3 0.779 4.739 3.960 0.000 0.000 0.317 1119 G C -1.364 173.619 174.900 0.139 0.000 1.277 1119 G CA -0.427 44.725 45.100 0.087 0.000 0.955 1119 G HN 0.858 nan 8.290 nan 0.000 0.484 1120 I N 1.045 121.684 120.570 0.116 0.000 2.582 1120 I HA 0.449 4.619 4.170 0.000 0.000 0.292 1120 I C -0.960 175.263 176.117 0.176 0.000 1.066 1120 I CA -0.954 60.417 61.300 0.119 0.000 1.053 1120 I CB 2.801 40.828 38.000 0.046 0.000 1.241 1120 I HN 0.610 nan 8.210 nan 0.000 0.421 1121 H N 4.319 123.422 119.070 0.055 0.000 2.996 1121 H HA 0.437 4.993 4.556 0.000 0.000 0.368 1121 H C -1.697 173.659 175.328 0.047 0.000 1.185 1121 H CA -0.528 55.550 56.048 0.050 0.000 1.160 1121 H CB 2.179 31.979 29.762 0.063 0.000 1.820 1121 H HN 0.606 nan 8.280 nan 0.000 0.547 1122 Q N 3.314 122.786 119.800 -0.546 0.000 2.340 1122 Q HA 0.652 4.992 4.340 0.000 0.000 0.268 1122 Q C -1.155 174.486 176.000 -0.597 0.000 1.031 1122 Q CA -0.492 55.068 55.803 -0.404 0.000 0.804 1122 Q CB 1.713 30.364 28.738 -0.146 0.000 1.286 1122 Q HN 1.001 nan 8.270 nan 0.000 0.448 1123 G N 2.256 110.853 108.800 -0.337 0.000 2.349 1123 G HA2 0.273 4.233 3.960 0.000 0.000 0.294 1123 G HA3 0.273 4.233 3.960 0.000 0.000 0.294 1123 G C -1.283 173.580 174.900 -0.063 0.000 1.380 1123 G CA -0.928 44.062 45.100 -0.184 0.000 0.811 1123 G HN 0.456 nan 8.290 nan 0.000 0.519 1124 M N 0.594 120.189 119.600 -0.007 0.000 2.228 1124 M HA 0.613 5.093 4.480 0.000 0.000 0.351 1124 M C 0.476 176.790 176.300 0.024 0.000 1.233 1124 M CA -0.164 55.144 55.300 0.014 0.000 1.129 1124 M CB 0.367 32.982 32.600 0.026 0.000 1.604 1124 M HN 1.226 nan 8.290 nan 0.000 0.457 1125 A N 2.929 125.764 122.820 0.025 0.000 2.606 1125 A HA 0.714 5.034 4.320 0.000 0.000 0.293 1125 A C -1.212 176.400 177.584 0.046 0.000 1.082 1125 A CA -0.759 51.296 52.037 0.030 0.000 0.685 1125 A CB 1.331 20.343 19.000 0.020 0.000 1.284 1125 A HN 0.488 nan 8.150 nan 0.000 0.408 1126 V N 1.534 121.491 119.914 0.072 0.000 2.385 1126 V HA 0.467 4.587 4.120 0.000 0.000 0.269 1126 V C -0.144 176.069 176.094 0.199 0.000 1.043 1126 V CA -0.298 62.091 62.300 0.148 0.000 0.906 1126 V CB 0.758 32.725 31.823 0.240 0.000 0.995 1126 V HN 0.616 nan 8.190 nan 0.000 0.467 1127 V N 4.145 124.118 119.914 0.099 0.000 2.715 1127 V HA 1.053 5.173 4.120 0.000 0.000 0.310 1127 V C 0.603 176.624 176.094 -0.123 0.000 1.054 1127 V CA 0.436 62.726 62.300 -0.018 0.000 0.928 1127 V CB 1.300 33.092 31.823 -0.052 0.000 1.007 1127 V HN 1.198 nan 8.190 nan 0.000 0.437 1128 G N 2.577 111.151 108.800 -0.377 0.000 2.320 1128 G HA2 0.115 4.075 3.960 0.000 0.000 0.274 1128 G HA3 0.115 4.075 3.960 0.000 0.000 0.274 1128 G C -1.593 173.100 174.900 -0.345 0.000 1.324 1128 G CA -1.077 43.857 45.100 -0.277 0.000 0.957 1128 G HN 0.623 nan 8.290 nan 0.000 0.481 1129 L N 0.483 121.569 121.223 -0.227 0.000 2.319 1129 L HA 0.612 4.952 4.340 0.000 0.000 0.280 1129 L C -0.600 176.035 176.870 -0.392 0.000 1.099 1129 L CA -0.232 54.520 54.840 -0.146 0.000 0.828 1129 L CB 0.518 42.554 42.059 -0.039 0.000 1.150 1129 L HN 0.350 nan 8.230 nan 0.000 0.442 1130 F N 1.517 121.450 119.950 -0.029 0.000 2.508 1130 F HA 0.799 5.326 4.527 0.000 0.000 0.325 1130 F C 0.799 176.593 175.800 -0.010 0.000 1.090 1130 F CA -0.002 57.982 58.000 -0.027 0.000 0.945 1130 F CB 2.108 41.081 39.000 -0.047 0.000 1.156 1130 F HN 0.627 nan 8.300 nan 0.000 0.463 1131 G N 1.282 110.184 108.800 0.169 0.000 2.233 1131 G HA2 0.333 4.293 3.960 0.000 0.000 0.162 1131 G HA3 0.333 4.293 3.960 0.000 0.000 0.162 1131 G C -1.102 173.834 174.900 0.060 0.000 1.327 1131 G CA -0.261 44.900 45.100 0.101 0.000 1.187 1131 G HN 1.144 nan 8.290 nan 0.000 0.479 1132 S N -1.547 114.177 115.700 0.041 0.000 2.720 1132 S HA 0.594 5.064 4.470 0.000 0.000 0.287 1132 S C 0.790 175.403 174.600 0.021 0.000 1.168 1132 S CA 0.447 58.664 58.200 0.027 0.000 0.832 1132 S CB 1.659 64.875 63.200 0.027 0.000 1.166 1132 S HN 0.766 nan 8.310 nan 0.000 0.493 1133 Q N 0.344 120.154 119.800 0.016 0.000 2.181 1133 Q HA -0.120 4.220 4.340 0.000 0.000 0.205 1133 Q C 1.554 177.563 176.000 0.016 0.000 0.980 1133 Q CA 1.792 57.604 55.803 0.015 0.000 0.862 1133 Q CB -0.243 28.503 28.738 0.013 0.000 0.905 1133 Q HN 0.734 nan 8.270 nan 0.000 0.429 1134 E N 0.015 120.225 120.200 0.017 0.000 2.216 1134 E HA -0.053 4.297 4.350 0.000 0.000 0.192 1134 E C 0.355 176.966 176.600 0.018 0.000 0.988 1134 E CA 0.429 56.839 56.400 0.016 0.000 0.834 1134 E CB 0.341 30.051 29.700 0.016 0.000 0.772 1134 E HN -0.085 nan 8.360 nan 0.000 0.479 1135 R N 0.338 120.851 120.500 0.022 0.000 2.647 1135 R HA 0.146 4.486 4.340 0.000 0.000 0.260 1135 R C -2.016 174.305 176.300 0.034 0.000 1.154 1135 R CA -0.314 55.801 56.100 0.025 0.000 1.029 1135 R CB 1.097 31.412 30.300 0.025 0.000 1.262 1135 R HN 0.023 nan 8.270 nan 0.000 0.437 1136 S N 2.270 117.991 115.700 0.035 0.000 2.533 1136 S HA 0.718 5.188 4.470 0.000 0.000 0.271 1136 S C -1.484 173.149 174.600 0.055 0.000 1.143 1136 S CA -0.960 57.270 58.200 0.050 0.000 0.891 1136 S CB 2.153 65.373 63.200 0.034 0.000 1.105 1136 S HN 0.456 nan 8.310 nan 0.000 0.468 1137 D N 0.833 121.284 120.400 0.086 0.000 2.601 1137 D HA 0.414 5.054 4.640 0.000 0.000 0.230 1137 D C -1.425 174.970 176.300 0.158 0.000 1.106 1137 D CA -0.394 53.667 54.000 0.101 0.000 0.873 1137 D CB 1.924 42.769 40.800 0.076 0.000 1.515 1137 D HN 0.526 nan 8.370 nan 0.000 0.468 1138 F N 1.456 121.417 119.950 0.017 0.000 2.438 1138 F HA 0.380 4.907 4.527 0.000 0.000 0.356 1138 F C 0.304 176.142 175.800 0.064 0.000 1.099 1138 F CA 0.684 58.704 58.000 0.032 0.000 1.185 1138 F CB 0.919 39.903 39.000 -0.028 0.000 1.115 1138 F HN 0.117 nan 8.300 nan 0.000 0.526 1139 T N 3.683 117.978 114.554 -0.431 0.000 2.661 1139 T HA 0.745 5.095 4.350 0.000 0.000 0.305 1139 T C -1.806 172.707 174.700 -0.312 0.000 1.441 1139 T CA -0.264 61.667 62.100 -0.281 0.000 0.999 1139 T CB 0.840 69.657 68.868 -0.085 0.000 1.650 1139 T HN 0.871 nan 8.240 nan 0.000 0.489 1140 A N 1.521 124.226 122.820 -0.191 0.000 2.365 1140 A HA 0.831 5.152 4.320 0.000 0.000 0.318 1140 A C -1.215 176.269 177.584 -0.167 0.000 1.091 1140 A CA -0.596 51.365 52.037 -0.128 0.000 0.763 1140 A CB 0.837 19.787 19.000 -0.085 0.000 1.248 1140 A HN 0.625 nan 8.150 nan 0.000 0.442 1141 I N 0.866 121.323 120.570 -0.189 0.000 2.647 1141 I HA 0.818 4.988 4.170 0.000 0.000 0.295 1141 I C 0.497 176.552 176.117 -0.104 0.000 1.078 1141 I CA 0.257 61.403 61.300 -0.257 0.000 1.048 1141 I CB 1.295 38.928 38.000 -0.612 0.000 1.239 1141 I HN 1.268 nan 8.210 nan 0.000 0.421 1142 G N 6.157 114.914 108.800 -0.072 0.000 2.340 1142 G HA2 0.040 4.000 3.960 0.000 0.000 0.527 1142 G HA3 0.040 4.000 3.960 0.000 0.000 0.527 1142 G C -2.885 172.024 174.900 0.015 0.000 1.381 1142 G CA -0.759 44.330 45.100 -0.018 0.000 1.001 1142 G HN 0.322 nan 8.290 nan 0.000 0.626 1143 P HA -0.088 nan 4.420 nan 0.000 0.217 1143 P C 2.120 179.470 177.300 0.084 0.000 1.151 1143 P CA 2.205 65.328 63.100 0.038 0.000 0.849 1143 P CB 0.102 31.824 31.700 0.037 0.000 0.787 1144 S N -1.053 114.725 115.700 0.130 0.000 2.383 1144 S HA -0.109 4.361 4.470 0.000 0.000 0.229 1144 S C 1.908 176.672 174.600 0.273 0.000 1.030 1144 S CA 1.231 59.586 58.200 0.260 0.000 1.002 1144 S CB -1.030 62.262 63.200 0.154 0.000 0.829 1144 S HN -0.011 nan 8.310 nan 0.000 0.467 1145 V N 2.785 122.800 119.914 0.168 0.000 2.453 1145 V HA -0.105 4.015 4.120 0.000 0.000 0.247 1145 V C 2.024 178.234 176.094 0.193 0.000 1.048 1145 V CA 1.269 63.699 62.300 0.217 0.000 1.049 1145 V CB -0.730 31.182 31.823 0.150 0.000 0.672 1145 V HN 0.427 nan 8.190 nan 0.000 0.457 1146 N N 0.585 119.332 118.700 0.077 0.000 2.120 1146 N HA -0.100 4.640 4.740 0.000 0.000 0.188 1146 N C 1.808 177.300 175.510 -0.029 0.000 1.024 1146 N CA 1.588 54.633 53.050 -0.009 0.000 0.852 1146 N CB -0.325 38.149 38.487 -0.023 0.000 1.003 1146 N HN 0.428 nan 8.380 nan 0.000 0.424 1147 I N 1.243 121.813 120.570 0.000 0.000 2.179 1147 I HA -0.229 3.941 4.170 0.000 0.000 0.242 1147 I C 2.350 178.448 176.117 -0.032 0.000 1.088 1147 I CA 1.023 62.275 61.300 -0.080 0.000 1.357 1147 I CB -0.338 37.511 38.000 -0.251 0.000 1.051 1147 I HN 0.062 nan 8.210 nan 0.000 0.409 1148 A N 0.735 123.634 122.820 0.131 0.000 1.940 1148 A HA -0.193 4.128 4.320 0.000 0.000 0.219 1148 A C 2.522 180.203 177.584 0.163 0.000 1.176 1148 A CA 1.962 54.151 52.037 0.254 0.000 0.631 1148 A CB -0.788 18.485 19.000 0.454 0.000 0.814 1148 A HN 0.453 nan 8.150 nan 0.000 0.446 1149 A N -0.250 122.510 122.820 -0.101 0.000 1.898 1149 A HA -0.126 4.195 4.320 0.000 0.000 0.216 1149 A C 2.243 179.669 177.584 -0.263 0.000 1.181 1149 A CA 1.374 53.077 52.037 -0.556 0.000 0.620 1149 A CB -0.419 18.097 19.000 -0.807 0.000 0.819 1149 A HN 0.553 nan 8.150 nan 0.000 0.442 1150 R N -0.503 119.901 120.500 -0.161 0.000 2.092 1150 R HA 0.025 4.365 4.340 0.000 0.000 0.231 1150 R C 1.982 178.233 176.300 -0.082 0.000 1.119 1150 R CA 1.203 57.235 56.100 -0.114 0.000 0.970 1150 R CB -0.494 29.750 30.300 -0.094 0.000 0.864 1150 R HN 0.485 nan 8.270 nan 0.000 0.440 1151 L N 0.789 121.975 121.223 -0.060 0.000 2.083 1151 L HA -0.194 4.146 4.340 0.000 0.000 0.209 1151 L C 2.893 179.745 176.870 -0.030 0.000 1.083 1151 L CA 1.181 55.998 54.840 -0.038 0.000 0.752 1151 L CB -0.515 41.535 42.059 -0.014 0.000 0.899 1151 L HN 0.259 nan 8.230 nan 0.000 0.433 1152 Q N 0.812 120.597 119.800 -0.026 0.000 2.119 1152 Q HA -0.217 4.123 4.340 0.000 0.000 0.201 1152 Q C 1.676 177.637 176.000 -0.065 0.000 0.972 1152 Q CA 1.601 57.382 55.803 -0.036 0.000 0.847 1152 Q CB 0.078 28.814 28.738 -0.002 0.000 0.903 1152 Q HN 0.604 nan 8.270 nan 0.000 0.433 1153 E N -0.671 119.482 120.200 -0.077 0.000 2.435 1153 E HA 0.007 4.357 4.350 0.000 0.000 0.195 1153 E C 1.432 178.001 176.600 -0.052 0.000 1.029 1153 E CA 0.471 56.829 56.400 -0.071 0.000 0.865 1153 E CB 0.227 29.876 29.700 -0.085 0.000 0.833 1153 E HN 0.373 nan 8.360 nan 0.000 0.510 1154 A N 0.943 123.735 122.820 -0.047 0.000 2.063 1154 A HA 0.037 4.357 4.320 0.000 0.000 0.211 1154 A C 1.542 179.110 177.584 -0.025 0.000 1.177 1154 A CA 0.225 52.242 52.037 -0.034 0.000 0.759 1154 A CB 0.188 19.167 19.000 -0.035 0.000 0.857 1154 A HN 0.124 nan 8.150 nan 0.000 0.468 1155 T N 0.477 115.015 114.554 -0.027 0.000 2.856 1155 T HA 0.483 4.833 4.350 0.000 0.000 0.306 1155 T C 0.523 175.216 174.700 -0.012 0.000 1.062 1155 T CA 0.132 62.223 62.100 -0.016 0.000 1.083 1155 T CB 0.447 69.306 68.868 -0.015 0.000 0.984 1155 T HN 0.577 nan 8.240 nan 0.000 0.542 1156 A N 4.200 127.021 122.820 0.003 0.000 2.296 1156 A HA 0.571 4.891 4.320 0.000 0.000 0.264 1156 A C -2.330 175.266 177.584 0.020 0.000 1.097 1156 A CA -1.440 50.604 52.037 0.011 0.000 0.811 1156 A CB -0.505 18.506 19.000 0.019 0.000 1.072 1156 A HN 0.649 nan 8.150 nan 0.000 0.495 1157 P HA 0.050 nan 4.420 nan 0.000 0.264 1157 P C -0.407 176.944 177.300 0.085 0.000 1.183 1157 P CA 0.688 63.818 63.100 0.051 0.000 0.763 1157 P CB -0.076 31.653 31.700 0.049 0.000 0.807 1158 N N -0.492 118.293 118.700 0.141 0.000 2.714 1158 N HA -0.143 4.597 4.740 0.000 0.000 0.253 1158 N C -0.578 175.046 175.510 0.190 0.000 1.024 1158 N CA 0.454 53.635 53.050 0.217 0.000 0.726 1158 N CB -1.078 37.501 38.487 0.153 0.000 0.908 1158 N HN 0.571 nan 8.380 nan 0.000 0.542 1159 S N -0.694 115.110 115.700 0.173 0.000 2.618 1159 S HA 0.808 5.278 4.470 0.000 0.000 0.277 1159 S C -0.749 173.926 174.600 0.125 0.000 1.138 1159 S CA -0.992 57.286 58.200 0.130 0.000 0.844 1159 S CB 2.392 65.634 63.200 0.069 0.000 1.127 1159 S HN 0.206 nan 8.310 nan 0.000 0.474 1160 I N 1.744 122.381 120.570 0.112 0.000 2.418 1160 I HA 0.470 4.640 4.170 0.000 0.000 0.287 1160 I C -0.574 175.576 176.117 0.054 0.000 1.008 1160 I CA -0.522 60.837 61.300 0.099 0.000 1.104 1160 I CB 1.856 39.933 38.000 0.128 0.000 1.264 1160 I HN 0.684 nan 8.210 nan 0.000 0.438 1161 M N 8.308 127.929 119.600 0.036 0.000 2.321 1161 M HA 0.689 5.169 4.480 0.000 0.000 0.315 1161 M C -1.277 175.040 176.300 0.028 0.000 1.052 1161 M CA -0.639 54.673 55.300 0.020 0.000 0.936 1161 M CB 1.843 34.444 32.600 0.002 0.000 1.639 1161 M HN 0.495 nan 8.290 nan 0.000 0.433 1162 V N 1.678 121.606 119.914 0.023 0.000 3.074 1162 V HA 0.862 4.982 4.120 0.000 0.000 0.314 1162 V C -0.216 175.894 176.094 0.027 0.000 1.117 1162 V CA -0.557 61.768 62.300 0.041 0.000 1.014 1162 V CB 1.562 33.411 31.823 0.044 0.000 1.057 1162 V HN 0.957 nan 8.190 nan 0.000 0.438 1163 S N 1.605 117.351 115.700 0.076 0.000 2.681 1163 S HA 0.699 5.169 4.470 0.000 0.000 0.270 1163 S C 1.342 175.973 174.600 0.052 0.000 1.209 1163 S CA -0.033 58.203 58.200 0.059 0.000 0.988 1163 S CB 1.252 64.569 63.200 0.194 0.000 1.006 1163 S HN 1.945 nan 8.310 nan 0.000 0.558 1164 A N 0.575 123.403 122.820 0.014 0.000 1.972 1164 A HA -0.072 4.248 4.320 0.000 0.000 0.219 1164 A C 2.071 179.682 177.584 0.044 0.000 1.169 1164 A CA 1.836 53.873 52.037 0.001 0.000 0.635 1164 A CB -0.998 17.984 19.000 -0.029 0.000 0.810 1164 A HN 0.858 nan 8.150 nan 0.000 0.446 1165 M N -0.375 119.283 119.600 0.098 0.000 2.213 1165 M HA -0.077 4.403 4.480 0.000 0.000 0.263 1165 M C 1.755 178.139 176.300 0.141 0.000 1.062 1165 M CA 1.624 56.986 55.300 0.104 0.000 1.105 1165 M CB -0.335 32.327 32.600 0.102 0.000 1.385 1165 M HN 0.137 nan 8.290 nan 0.000 0.417 1166 V N -0.359 119.634 119.914 0.132 0.000 2.379 1166 V HA -0.048 4.072 4.120 0.000 0.000 0.243 1166 V C 2.486 178.668 176.094 0.146 0.000 1.035 1166 V CA 1.368 63.752 62.300 0.140 0.000 1.035 1166 V CB -1.493 30.380 31.823 0.083 0.000 0.673 1166 V HN 0.556 nan 8.190 nan 0.000 0.457 1167 A N 1.049 123.916 122.820 0.079 0.000 1.948 1167 A HA -0.334 3.986 4.320 0.000 0.000 0.220 1167 A C 2.227 179.826 177.584 0.025 0.000 1.177 1167 A CA 2.223 54.286 52.037 0.044 0.000 0.636 1167 A CB -0.706 18.299 19.000 0.009 0.000 0.815 1167 A HN 0.781 nan 8.150 nan 0.000 0.449 1168 Q N -2.064 117.726 119.800 -0.017 0.000 2.376 1168 Q HA -0.219 4.121 4.340 0.000 0.000 0.211 1168 Q C 1.193 177.056 176.000 -0.229 0.000 0.986 1168 Q CA 2.028 57.743 55.803 -0.146 0.000 0.886 1168 Q CB -0.555 28.039 28.738 -0.240 0.000 0.927 1168 Q HN 0.777 nan 8.270 nan 0.000 0.457 1169 Y N 0.043 120.336 120.300 -0.012 0.000 2.458 1169 Y HA 0.290 4.840 4.550 -0.000 0.000 0.256 1169 Y C 0.245 176.136 175.900 -0.016 0.000 1.159 1169 Y CA -0.521 57.570 58.100 -0.015 0.000 1.261 1169 Y CB 1.287 39.733 38.460 -0.022 0.000 1.119 1169 Y HN -0.102 nan 8.280 nan 0.000 0.524 1170 V N 2.281 122.258 119.914 0.105 0.000 2.394 1170 V HA 0.268 4.388 4.120 0.000 0.000 0.282 1170 V C -2.178 173.935 176.094 0.030 0.000 1.031 1170 V CA -2.615 59.722 62.300 0.061 0.000 0.881 1170 V CB 1.161 33.011 31.823 0.046 0.000 0.982 1170 V HN -0.060 nan 8.190 nan 0.000 0.451 1171 P HA -0.008 nan 4.420 nan 0.000 0.261 1171 P C 0.329 177.635 177.300 0.010 0.000 1.173 1171 P CA 0.237 63.345 63.100 0.014 0.000 0.760 1171 P CB 0.434 32.142 31.700 0.014 0.000 0.783 1172 D N 3.015 123.417 120.400 0.004 0.000 2.158 1172 D HA -0.197 4.443 4.640 0.000 0.000 0.197 1172 D C 1.487 177.790 176.300 0.005 0.000 0.995 1172 D CA 1.344 55.345 54.000 0.003 0.000 0.846 1172 D CB -0.199 40.601 40.800 -0.000 0.000 0.941 1172 D HN 0.572 nan 8.370 nan 0.000 0.456 1173 E N 1.078 121.281 120.200 0.006 0.000 2.338 1173 E HA -0.141 4.209 4.350 0.000 0.000 0.197 1173 E C 1.181 177.786 176.600 0.009 0.000 1.007 1173 E CA 0.531 56.935 56.400 0.007 0.000 0.849 1173 E CB -0.469 29.235 29.700 0.006 0.000 0.774 1173 E HN 0.432 nan 8.360 nan 0.000 0.506 1174 E N 0.382 120.587 120.200 0.010 0.000 2.489 1174 E HA 0.084 4.434 4.350 0.000 0.000 0.193 1174 E C -0.034 176.574 176.600 0.013 0.000 1.057 1174 E CA -0.144 56.264 56.400 0.012 0.000 0.866 1174 E CB 0.341 30.049 29.700 0.013 0.000 0.916 1174 E HN 0.134 nan 8.360 nan 0.000 0.500 1175 I N 1.910 122.487 120.570 0.011 0.000 2.287 1175 I HA 0.098 4.268 4.170 0.000 0.000 0.290 1175 I C 1.222 177.345 176.117 0.009 0.000 1.069 1175 I CA 0.024 61.330 61.300 0.009 0.000 1.237 1175 I CB 0.339 38.342 38.000 0.004 0.000 1.418 1175 I HN 0.079 nan 8.210 nan 0.000 0.481 1176 I N 4.248 124.825 120.570 0.012 0.000 2.179 1176 I HA -0.165 4.005 4.170 0.000 0.000 0.242 1176 I C 1.212 177.336 176.117 0.012 0.000 1.088 1176 I CA 1.355 62.663 61.300 0.013 0.000 1.357 1176 I CB 0.009 38.020 38.000 0.018 0.000 1.051 1176 I HN 0.511 nan 8.210 nan 0.000 0.409 1177 K N 0.682 121.087 120.400 0.008 0.000 2.502 1177 K HA 0.516 4.836 4.320 0.000 0.000 0.257 1177 K C -1.217 175.380 176.600 -0.005 0.000 0.938 1177 K CA -0.671 55.620 56.287 0.007 0.000 0.819 1177 K CB 1.942 34.447 32.500 0.010 0.000 1.333 1177 K HN -0.067 nan 8.250 nan 0.000 0.434 1178 R N 2.393 122.891 120.500 -0.003 0.000 2.513 1178 R HA 0.345 4.685 4.340 0.000 0.000 0.301 1178 R C -1.233 175.064 176.300 -0.005 0.000 0.968 1178 R CA -0.866 55.218 56.100 -0.026 0.000 0.872 1178 R CB 2.195 32.485 30.300 -0.017 0.000 1.177 1178 R HN 0.745 nan 8.270 nan 0.000 0.444 1179 E N 2.724 122.895 120.200 -0.048 0.000 2.388 1179 E HA 0.261 4.611 4.350 0.000 0.000 0.280 1179 E C -1.495 175.076 176.600 -0.048 0.000 1.019 1179 E CA -0.649 55.770 56.400 0.032 0.000 0.806 1179 E CB 1.450 31.178 29.700 0.046 0.000 1.246 1179 E HN 0.263 nan 8.360 nan 0.000 0.443 1180 F N 2.642 122.591 119.950 -0.003 0.000 2.404 1180 F HA 0.449 4.976 4.527 0.000 0.000 0.345 1180 F C -0.043 175.751 175.800 -0.009 0.000 1.110 1180 F CA -0.150 57.846 58.000 -0.006 0.000 1.130 1180 F CB 0.793 39.790 39.000 -0.006 0.000 1.129 1180 F HN 0.208 nan 8.300 nan 0.000 0.500 1181 L N 2.452 123.736 121.223 0.103 0.000 2.370 1181 L HA 0.441 4.781 4.340 0.000 0.000 0.266 1181 L C -0.506 176.395 176.870 0.051 0.000 1.002 1181 L CA -0.927 53.948 54.840 0.058 0.000 0.818 1181 L CB 2.363 44.426 42.059 0.006 0.000 1.325 1181 L HN 0.500 nan 8.230 nan 0.000 0.418 1182 E N 3.064 123.286 120.200 0.037 0.000 2.081 1182 E HA 0.422 4.772 4.350 0.000 0.000 0.281 1182 E C -1.195 175.405 176.600 -0.000 0.000 0.986 1182 E CA -0.513 55.901 56.400 0.024 0.000 0.796 1182 E CB 0.833 30.546 29.700 0.022 0.000 1.085 1182 E HN 0.428 nan 8.360 nan 0.000 0.398 1183 L N 3.814 125.029 121.223 -0.013 0.000 2.399 1183 L HA 0.323 4.663 4.340 0.000 0.000 0.266 1183 L C 0.716 177.570 176.870 -0.027 0.000 1.114 1183 L CA -0.689 54.132 54.840 -0.031 0.000 0.804 1183 L CB 0.742 42.770 42.059 -0.052 0.000 1.146 1183 L HN 0.514 nan 8.230 nan 0.000 0.451 1184 K N 0.982 121.362 120.400 -0.034 0.000 2.469 1184 K HA 0.042 4.363 4.320 0.000 0.000 0.274 1184 K C 1.086 177.669 176.600 -0.028 0.000 0.983 1184 K CA 0.859 57.128 56.287 -0.030 0.000 0.974 1184 K CB 0.352 32.830 32.500 -0.036 0.000 0.913 1184 K HN 0.804 nan 8.250 nan 0.000 0.493 1185 G N 2.928 111.715 108.800 -0.021 0.000 2.216 1185 G HA2 -0.237 3.723 3.960 0.000 0.000 0.269 1185 G HA3 -0.237 3.723 3.960 0.000 0.000 0.269 1185 G C 0.084 174.976 174.900 -0.014 0.000 0.981 1185 G CA 0.567 45.656 45.100 -0.018 0.000 0.658 1185 G HN 0.480 nan 8.290 nan 0.000 0.539 1186 I N 1.459 122.020 120.570 -0.014 0.000 2.315 1186 I HA 0.268 4.438 4.170 0.000 0.000 0.291 1186 I C 0.847 176.964 176.117 0.000 0.000 1.006 1186 I CA -0.987 60.307 61.300 -0.010 0.000 1.265 1186 I CB 1.157 39.146 38.000 -0.018 0.000 1.387 1186 I HN -0.049 nan 8.210 nan 0.000 0.475 1187 D N 4.017 124.420 120.400 0.005 0.000 2.077 1187 D HA -0.081 4.559 4.640 0.000 0.000 0.196 1187 D C 0.314 176.624 176.300 0.017 0.000 0.986 1187 D CA 1.343 55.348 54.000 0.009 0.000 0.829 1187 D CB 0.490 41.296 40.800 0.010 0.000 0.983 1187 D HN 0.484 nan 8.370 nan 0.000 0.453 1188 E N 2.009 122.224 120.200 0.025 0.000 2.194 1188 E HA 0.273 4.623 4.350 0.000 0.000 0.284 1188 E C -2.143 174.493 176.600 0.060 0.000 1.035 1188 E CA -1.994 54.432 56.400 0.042 0.000 0.836 1188 E CB 0.788 30.517 29.700 0.048 0.000 1.070 1188 E HN 0.063 nan 8.360 nan 0.000 0.401 1189 P HA -0.054 nan 4.420 nan 0.000 0.270 1189 P C -0.537 176.849 177.300 0.144 0.000 1.221 1189 P CA 0.031 63.209 63.100 0.130 0.000 0.788 1189 P CB 0.541 32.359 31.700 0.198 0.000 0.904 1190 V N 2.248 122.203 119.914 0.068 0.000 2.513 1190 V HA 0.345 4.465 4.120 0.000 0.000 0.299 1190 V C 0.100 176.054 176.094 -0.234 0.000 1.035 1190 V CA -0.748 61.523 62.300 -0.050 0.000 0.889 1190 V CB 1.544 33.311 31.823 -0.095 0.000 0.988 1190 V HN 0.482 nan 8.190 nan 0.000 0.440 1191 M N 5.491 124.845 119.600 -0.410 0.000 2.220 1191 M HA 0.362 4.842 4.480 0.000 0.000 0.343 1191 M C 0.195 176.283 176.300 -0.354 0.000 1.470 1191 M CA 0.117 54.987 55.300 -0.718 0.000 1.161 1191 M CB 0.254 32.459 32.600 -0.658 0.000 1.737 1191 M HN 0.889 nan 8.290 nan 0.000 0.464 1192 T N 2.487 116.863 114.554 -0.297 0.000 2.902 1192 T HA 0.771 5.121 4.350 0.000 0.000 0.283 1192 T C -0.670 173.959 174.700 -0.118 0.000 1.009 1192 T CA -0.822 61.186 62.100 -0.153 0.000 1.051 1192 T CB 0.807 69.614 68.868 -0.102 0.000 0.999 1192 T HN 0.755 nan 8.240 nan 0.000 0.474 1193 C N 2.868 122.129 119.300 -0.065 0.000 2.432 1193 C HA 0.563 5.023 4.460 0.000 0.000 0.334 1193 C C 0.083 175.066 174.990 -0.011 0.000 1.155 1193 C CA -1.005 57.989 59.018 -0.039 0.000 1.335 1193 C CB 0.631 28.352 27.740 -0.031 0.000 1.964 1193 C HN 0.869 nan 8.230 nan 0.000 0.444 1194 V N 5.390 125.301 119.914 -0.004 0.000 2.432 1194 V HA 0.294 4.414 4.120 0.000 0.000 0.271 1194 V C 0.474 176.578 176.094 0.018 0.000 1.046 1194 V CA 0.055 62.362 62.300 0.012 0.000 0.945 1194 V CB 0.573 32.404 31.823 0.015 0.000 0.992 1194 V HN 0.792 nan 8.190 nan 0.000 0.471 1195 I N 2.040 122.626 120.570 0.027 0.000 2.499 1195 I HA 0.511 4.681 4.170 0.000 0.000 0.296 1195 I C 0.442 176.578 176.117 0.032 0.000 0.992 1195 I CA -0.509 60.807 61.300 0.027 0.000 1.297 1195 I CB 0.954 38.971 38.000 0.029 0.000 1.410 1195 I HN 0.469 nan 8.210 nan 0.000 0.507 1196 N N 6.623 125.338 118.700 0.025 0.000 2.468 1196 N HA 0.113 4.853 4.740 0.000 0.000 0.265 1196 N C -1.537 173.990 175.510 0.028 0.000 1.199 1196 N CA -1.398 51.666 53.050 0.025 0.000 0.928 1196 N CB 1.117 39.614 38.487 0.018 0.000 1.059 1196 N HN 0.525 nan 8.380 nan 0.000 0.467 1197 P HA -0.083 nan 4.420 nan 0.000 0.228 1197 P C -0.458 176.850 177.300 0.013 0.000 1.151 1197 P CA 0.944 64.063 63.100 0.031 0.000 0.770 1197 P CB 0.358 32.078 31.700 0.034 0.000 0.786 1198 N N -0.168 118.539 118.700 0.011 0.000 2.321 1198 N HA 0.254 4.994 4.740 0.000 0.000 0.299 1198 N C -0.203 175.310 175.510 0.005 0.000 1.048 1198 N CA -0.671 52.381 53.050 0.004 0.000 0.836 1198 N CB 1.944 40.432 38.487 0.002 0.000 1.269 1198 N HN -0.040 nan 8.380 nan 0.000 0.486 1199 M N 2.026 121.627 119.600 0.001 0.000 2.103 1199 M HA 0.523 5.003 4.480 0.000 0.000 0.291 1199 M C -0.402 175.900 176.300 0.002 0.000 1.216 1199 M CA 0.176 55.477 55.300 0.002 0.000 1.132 1199 M CB 0.504 33.103 32.600 -0.002 0.000 1.396 1199 M HN 0.523 nan 8.290 nan 0.000 0.479 1200 L N 0.000 121.225 121.223 0.003 0.000 2.949 1200 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1200 L CA 0.000 nan 54.840 nan 0.000 0.813 1200 L CB 0.000 nan 42.059 nan 0.000 0.961 1200 L HN 0.000 nan 8.230 nan 0.000 0.502