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 3l5q_1_A DATA FIRST_RESID 1010 DATA SEQUENCE AGYDRHITIF SPEGRLYQVE YAFKATNQTN INSLAVRGKD CTVVISQKKV DATA SEQUENCE PDKLLDPTTV SYIFCISRTI GMVVNGPIPD ARNAALRAKA EAAEFRYKYG DATA SEQUENCE YDMPCDVLAK RMANLSQIYT QRAYMRPLGV ILTFVSVDEE LGPSIYKTDP DATA SEQUENCE AGYYVGYKAT ATGPKQQEIT TNLENHFKKS KIDHINEESW EKVVEFAITH DATA SEQUENCE MIDALGTEFS KNDLEVGVAT KDKFFTLSAE NIEERLVAIA EQD 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 1010 A HA 0.000 nan 4.320 nan 0.000 0.244 1010 A C 0.000 177.713 177.584 0.215 0.000 1.274 1010 A CA 0.000 52.147 52.037 0.183 0.000 0.836 1010 A CB 0.000 19.064 19.000 0.107 0.000 0.831 1011 G N 0.557 109.448 108.800 0.151 0.000 3.316 1011 G HA2 0.416 4.376 3.960 0.000 0.000 0.255 1011 G HA3 0.416 4.376 3.960 0.000 0.000 0.255 1011 G C 0.187 175.130 174.900 0.071 0.000 0.880 1011 G CA 0.958 46.106 45.100 0.080 0.000 1.956 1011 G HN 1.236 nan 8.290 nan 0.000 0.634 1012 Y N -0.721 119.561 120.300 -0.029 0.000 2.660 1012 Y HA 0.216 4.766 4.550 0.000 0.000 0.254 1012 Y C 0.972 176.842 175.900 -0.050 0.000 1.176 1012 Y CA -0.630 57.451 58.100 -0.032 0.000 1.195 1012 Y CB 0.507 39.054 38.460 0.144 0.000 1.190 1012 Y HN 0.291 nan 8.280 nan 0.000 0.535 1013 D N 0.059 120.250 120.400 -0.349 0.000 2.336 1013 D HA -0.020 4.620 4.640 0.000 0.000 0.229 1013 D C 0.998 177.230 176.300 -0.112 0.000 1.061 1013 D CA -0.002 53.831 54.000 -0.279 0.000 0.875 1013 D CB 0.084 40.797 40.800 -0.144 0.000 0.904 1013 D HN 0.354 nan 8.370 nan 0.000 0.525 1014 R N -0.059 120.288 120.500 -0.256 0.000 2.312 1014 R HA 0.131 4.471 4.340 0.000 0.000 0.205 1014 R C 0.774 177.005 176.300 -0.116 0.000 0.904 1014 R CA 0.237 56.189 56.100 -0.246 0.000 1.052 1014 R CB -0.333 29.713 30.300 -0.424 0.000 1.014 1014 R HN 0.494 nan 8.270 nan 0.000 0.503 1015 H N -0.463 118.666 119.070 0.098 0.000 2.855 1015 H HA 0.300 4.856 4.556 -0.000 0.000 0.259 1015 H C 0.944 176.335 175.328 0.105 0.000 0.972 1015 H CA -0.130 55.996 56.048 0.130 0.000 1.213 1015 H CB 0.951 30.812 29.762 0.165 0.000 1.451 1015 H HN 0.054 nan 8.280 nan 0.000 0.484 1016 I N -1.271 119.382 120.570 0.137 0.000 3.108 1016 I HA 0.397 4.567 4.170 0.000 0.000 0.312 1016 I C -0.233 175.878 176.117 -0.009 0.000 1.095 1016 I CA -1.155 60.195 61.300 0.082 0.000 1.000 1016 I CB 2.438 40.509 38.000 0.118 0.000 1.229 1016 I HN -0.184 nan 8.210 nan 0.000 0.454 1017 T N 3.463 118.000 114.554 -0.027 0.000 4.508 1017 T HA 0.394 4.744 4.350 0.000 0.000 0.232 1017 T C 0.209 174.808 174.700 -0.170 0.000 1.027 1017 T CA -0.223 61.821 62.100 -0.093 0.000 0.999 1017 T CB -1.800 67.020 68.868 -0.081 0.000 1.402 1017 T HN 0.531 nan 8.240 nan 0.000 1.003 1018 I N -3.380 117.081 120.570 -0.181 0.000 3.206 1018 I HA 0.781 4.951 4.170 0.000 0.000 0.313 1018 I C -0.927 175.058 176.117 -0.220 0.000 1.103 1018 I CA -1.998 59.160 61.300 -0.236 0.000 0.985 1018 I CB 1.451 39.369 38.000 -0.136 0.000 1.240 1018 I HN -0.126 nan 8.210 nan 0.000 0.464 1019 F N 2.408 122.313 119.950 -0.074 0.000 2.445 1019 F HA 0.319 4.846 4.527 -0.000 0.000 0.359 1019 F C 1.274 177.026 175.800 -0.080 0.000 1.101 1019 F CA -0.014 57.937 58.000 -0.082 0.000 1.177 1019 F CB 1.008 39.970 39.000 -0.062 0.000 1.110 1019 F HN 0.638 nan 8.300 nan 0.000 0.522 1020 S N 4.786 120.553 115.700 0.112 0.000 2.606 1020 S HA 0.219 4.689 4.470 0.000 0.000 0.257 1020 S C -1.782 172.855 174.600 0.061 0.000 1.327 1020 S CA -0.943 57.303 58.200 0.076 0.000 0.984 1020 S CB 0.833 64.018 63.200 -0.024 0.000 0.941 1020 S HN 0.406 nan 8.310 nan 0.000 0.576 1021 P HA 0.092 nan 4.420 nan 0.000 0.230 1021 P C -0.091 177.198 177.300 -0.018 0.000 1.158 1021 P CA 0.809 63.920 63.100 0.017 0.000 0.769 1021 P CB -0.100 31.618 31.700 0.030 0.000 0.807 1022 E N -1.058 119.126 120.200 -0.026 0.000 2.496 1022 E HA 0.400 4.750 4.350 0.000 0.000 0.202 1022 E C 0.907 177.459 176.600 -0.080 0.000 1.021 1022 E CA 0.018 56.386 56.400 -0.053 0.000 1.015 1022 E CB -0.593 29.082 29.700 -0.041 0.000 1.102 1022 E HN -0.006 nan 8.360 nan 0.000 0.452 1023 G N 1.548 110.299 108.800 -0.082 0.000 2.246 1023 G HA2 -0.363 3.597 3.960 0.000 0.000 0.273 1023 G HA3 -0.363 3.597 3.960 0.000 0.000 0.273 1023 G C -0.009 174.939 174.900 0.080 0.000 1.055 1023 G CA 0.176 45.229 45.100 -0.079 0.000 0.851 1023 G HN 0.226 nan 8.290 nan 0.000 0.500 1024 R N -1.074 119.427 120.500 0.002 0.000 2.664 1024 R HA 0.731 5.071 4.340 0.000 0.000 0.286 1024 R C 0.175 176.335 176.300 -0.235 0.000 0.967 1024 R CA -0.875 55.108 56.100 -0.194 0.000 0.933 1024 R CB 0.938 30.945 30.300 -0.488 0.000 1.146 1024 R HN 0.161 nan 8.270 nan 0.000 0.468 1025 L N 4.558 125.630 121.223 -0.252 0.000 2.297 1025 L HA 0.251 4.591 4.340 0.000 0.000 0.277 1025 L C 0.088 176.797 176.870 -0.269 0.000 1.040 1025 L CA -0.368 54.327 54.840 -0.241 0.000 0.867 1025 L CB 0.804 42.755 42.059 -0.178 0.000 1.244 1025 L HN 0.794 nan 8.230 nan 0.000 0.433 1026 Y N 0.722 120.880 120.300 -0.236 0.000 2.181 1026 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 1026 Y C 2.442 177.968 175.900 -0.623 0.000 1.146 1026 Y CA 1.296 59.119 58.100 -0.462 0.000 1.164 1026 Y CB 0.102 38.309 38.460 -0.421 0.000 0.982 1026 Y HN 0.568 nan 8.280 nan 0.000 0.515 1027 Q N -0.512 119.197 119.800 -0.153 0.000 2.224 1027 Q HA -0.114 4.226 4.340 0.000 0.000 0.203 1027 Q C 2.379 178.384 176.000 0.009 0.000 0.970 1027 Q CA 1.057 56.836 55.803 -0.040 0.000 0.865 1027 Q CB -0.265 28.499 28.738 0.043 0.000 0.922 1027 Q HN 0.384 nan 8.270 nan 0.000 0.445 1028 V N 0.886 120.795 119.914 -0.009 0.000 2.407 1028 V HA -0.198 3.922 4.120 0.000 0.000 0.245 1028 V C 1.960 178.198 176.094 0.240 0.000 1.041 1028 V CA 1.506 63.862 62.300 0.094 0.000 1.040 1028 V CB -0.383 31.501 31.823 0.101 0.000 0.671 1028 V HN 0.354 nan 8.190 nan 0.000 0.455 1029 E N -0.554 119.713 120.200 0.113 0.000 2.160 1029 E HA -0.227 4.123 4.350 0.000 0.000 0.195 1029 E C 2.151 178.941 176.600 0.317 0.000 0.991 1029 E CA 1.523 58.023 56.400 0.167 0.000 0.810 1029 E CB -0.193 29.496 29.700 -0.018 0.000 0.742 1029 E HN 0.642 nan 8.360 nan 0.000 0.466 1030 Y N 0.394 120.813 120.300 0.198 0.000 2.286 1030 Y HA 0.025 4.575 4.550 -0.000 0.000 0.293 1030 Y C 2.429 178.413 175.900 0.140 0.000 1.124 1030 Y CA 0.291 58.482 58.100 0.152 0.000 1.178 1030 Y CB -1.038 37.495 38.460 0.123 0.000 1.010 1030 Y HN 0.009 nan 8.280 nan 0.000 0.536 1031 A N -0.048 122.935 122.820 0.271 0.000 1.908 1031 A HA -0.209 4.111 4.320 0.000 0.000 0.218 1031 A C 2.099 179.738 177.584 0.093 0.000 1.181 1031 A CA 1.569 53.680 52.037 0.123 0.000 0.627 1031 A CB -1.386 17.630 19.000 0.027 0.000 0.818 1031 A HN 0.347 nan 8.150 nan 0.000 0.445 1032 F N 0.230 120.235 119.950 0.092 0.000 2.091 1032 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 1032 F C 2.347 178.190 175.800 0.073 0.000 1.103 1032 F CA 2.042 60.086 58.000 0.074 0.000 1.228 1032 F CB -0.154 38.885 39.000 0.065 0.000 0.984 1032 F HN 0.111 nan 8.300 nan 0.000 0.477 1033 K N -0.188 120.388 120.400 0.293 0.000 2.360 1033 K HA -0.140 4.180 4.320 0.000 0.000 0.201 1033 K C 2.083 178.754 176.600 0.118 0.000 1.046 1033 K CA 0.876 57.273 56.287 0.183 0.000 0.940 1033 K CB -0.358 32.241 32.500 0.165 0.000 0.748 1033 K HN 0.280 nan 8.250 nan 0.000 0.465 1034 A N 0.996 123.881 122.820 0.108 0.000 2.016 1034 A HA -0.100 4.220 4.320 0.000 0.000 0.217 1034 A C 2.114 179.726 177.584 0.046 0.000 1.162 1034 A CA 1.678 53.754 52.037 0.063 0.000 0.662 1034 A CB -0.653 18.378 19.000 0.052 0.000 0.812 1034 A HN 0.433 nan 8.150 nan 0.000 0.450 1035 T N -1.923 112.662 114.554 0.051 0.000 3.025 1035 T HA -0.096 4.254 4.350 0.000 0.000 0.270 1035 T C 1.273 175.983 174.700 0.017 0.000 1.126 1035 T CA 1.565 63.684 62.100 0.030 0.000 1.105 1035 T CB -0.469 68.423 68.868 0.040 0.000 0.884 1035 T HN 0.383 nan 8.240 nan 0.000 0.522 1036 N N 0.910 119.628 118.700 0.029 0.000 2.415 1036 N HA 0.042 4.782 4.740 0.000 0.000 0.174 1036 N C 1.745 177.253 175.510 -0.004 0.000 1.048 1036 N CA 0.524 53.580 53.050 0.011 0.000 0.895 1036 N CB -0.412 38.091 38.487 0.028 0.000 1.036 1036 N HN 0.641 nan 8.380 nan 0.000 0.449 1037 Q N 1.033 120.839 119.800 0.009 0.000 2.468 1037 Q HA -0.168 4.172 4.340 0.000 0.000 0.216 1037 Q C 1.194 177.193 176.000 -0.002 0.000 0.991 1037 Q CA 1.768 57.577 55.803 0.010 0.000 0.900 1037 Q CB -0.007 28.744 28.738 0.022 0.000 0.930 1037 Q HN 0.487 nan 8.270 nan 0.000 0.473 1038 T N -3.426 111.108 114.554 -0.033 0.000 3.031 1038 T HA -0.010 4.340 4.350 0.000 0.000 0.254 1038 T C 0.853 175.502 174.700 -0.086 0.000 1.060 1038 T CA 0.548 62.605 62.100 -0.072 0.000 1.135 1038 T CB -0.026 68.713 68.868 -0.214 0.000 0.896 1038 T HN 0.545 nan 8.240 nan 0.000 0.472 1039 N N 0.655 119.307 118.700 -0.079 0.000 2.861 1039 N HA -0.122 4.618 4.740 0.000 0.000 0.247 1039 N C -1.160 174.305 175.510 -0.076 0.000 1.117 1039 N CA 0.105 53.122 53.050 -0.055 0.000 0.703 1039 N CB -0.859 37.612 38.487 -0.026 0.000 1.052 1039 N HN 0.356 nan 8.380 nan 0.000 0.555 1040 I N 1.378 121.868 120.570 -0.134 0.000 2.493 1040 I HA 0.342 4.512 4.170 0.000 0.000 0.298 1040 I C 0.483 176.540 176.117 -0.101 0.000 0.998 1040 I CA -0.378 60.837 61.300 -0.142 0.000 1.137 1040 I CB 1.518 39.346 38.000 -0.286 0.000 1.310 1040 I HN 0.077 nan 8.210 nan 0.000 0.445 1041 N N 2.485 121.148 118.700 -0.062 0.000 2.417 1041 N HA 0.644 5.384 4.740 0.000 0.000 0.300 1041 N C -0.785 174.692 175.510 -0.055 0.000 1.102 1041 N CA -0.506 52.518 53.050 -0.043 0.000 0.886 1041 N CB 1.952 40.436 38.487 -0.005 0.000 1.203 1041 N HN 0.703 nan 8.380 nan 0.000 0.496 1042 S N 0.662 116.334 115.700 -0.047 0.000 2.549 1042 S HA 0.799 5.269 4.470 0.000 0.000 0.280 1042 S C -1.207 173.375 174.600 -0.029 0.000 1.109 1042 S CA -0.877 57.297 58.200 -0.044 0.000 0.905 1042 S CB 1.141 64.314 63.200 -0.045 0.000 1.081 1042 S HN 0.445 nan 8.310 nan 0.000 0.477 1043 L N -0.939 120.274 121.223 -0.016 0.000 2.376 1043 L HA 1.101 5.441 4.340 0.000 0.000 0.258 1043 L C -0.684 176.205 176.870 0.030 0.000 1.013 1043 L CA -1.189 53.655 54.840 0.006 0.000 0.822 1043 L CB 1.196 43.271 42.059 0.026 0.000 1.388 1043 L HN 1.149 nan 8.230 nan 0.000 0.413 1044 A N 1.095 123.945 122.820 0.051 0.000 2.486 1044 A HA 0.942 5.262 4.320 0.000 0.000 0.300 1044 A C -0.838 176.822 177.584 0.126 0.000 1.048 1044 A CA -0.084 52.000 52.037 0.078 0.000 0.696 1044 A CB 1.810 20.844 19.000 0.056 0.000 1.278 1044 A HN 1.941 nan 8.150 nan 0.000 0.405 1045 V N -0.800 119.200 119.914 0.143 0.000 3.130 1045 V HA 0.793 4.913 4.120 0.000 0.000 0.310 1045 V C -0.645 175.530 176.094 0.135 0.000 1.158 1045 V CA -1.231 61.173 62.300 0.173 0.000 1.029 1045 V CB 1.896 33.834 31.823 0.192 0.000 1.057 1045 V HN 0.931 nan 8.190 nan 0.000 0.436 1046 R N 0.985 121.563 120.500 0.131 0.000 2.532 1046 R HA 0.764 5.104 4.340 0.000 0.000 0.295 1046 R C 0.170 176.528 176.300 0.097 0.000 0.968 1046 R CA -0.105 56.053 56.100 0.097 0.000 0.916 1046 R CB 2.111 32.454 30.300 0.073 0.000 1.124 1046 R HN 1.124 nan 8.270 nan 0.000 0.463 1047 G N 0.400 109.244 108.800 0.074 0.000 2.938 1047 G HA2 0.121 4.081 3.960 0.000 0.000 0.258 1047 G HA3 0.121 4.081 3.960 0.000 0.000 0.258 1047 G C 0.232 175.140 174.900 0.014 0.000 1.356 1047 G CA -0.433 44.714 45.100 0.078 0.000 1.052 1047 G HN 0.431 nan 8.290 nan 0.000 0.550 1048 K N -0.548 119.869 120.400 0.027 0.000 2.097 1048 K HA -0.058 4.262 4.320 0.000 0.000 0.205 1048 K C 0.070 176.622 176.600 -0.079 0.000 1.050 1048 K CA 1.843 58.083 56.287 -0.078 0.000 0.938 1048 K CB 0.026 32.535 32.500 0.015 0.000 0.718 1048 K HN 0.617 nan 8.250 nan 0.000 0.442 1049 D N -0.968 119.436 120.400 0.006 0.000 3.404 1049 D HA 0.113 4.753 4.640 0.000 0.000 0.329 1049 D C -0.482 175.866 176.300 0.079 0.000 1.421 1049 D CA -0.673 53.345 54.000 0.029 0.000 0.742 1049 D CB -0.662 40.160 40.800 0.036 0.000 1.290 1049 D HN 0.166 nan 8.370 nan 0.000 0.600 1050 C N -2.008 117.343 119.300 0.085 0.000 3.318 1050 C HA 0.956 5.416 4.460 0.000 0.000 0.322 1050 C C -0.767 174.278 174.990 0.091 0.000 1.398 1050 C CA -0.478 58.605 59.018 0.108 0.000 1.339 1050 C CB 1.657 29.507 27.740 0.185 0.000 1.668 1050 C HN 0.196 nan 8.230 nan 0.000 0.462 1051 T N 0.909 115.512 114.554 0.082 0.000 2.912 1051 T HA 0.718 5.068 4.350 0.000 0.000 0.299 1051 T C -1.054 173.691 174.700 0.074 0.000 1.052 1051 T CA -0.376 61.779 62.100 0.091 0.000 0.996 1051 T CB 1.735 70.665 68.868 0.104 0.000 1.070 1051 T HN 0.900 nan 8.240 nan 0.000 0.465 1052 V N 2.765 122.734 119.914 0.091 0.000 2.709 1052 V HA 0.718 4.838 4.120 0.000 0.000 0.308 1052 V C -0.653 175.489 176.094 0.080 0.000 1.062 1052 V CA -0.894 61.451 62.300 0.074 0.000 0.901 1052 V CB 1.989 33.881 31.823 0.115 0.000 1.003 1052 V HN 0.807 nan 8.190 nan 0.000 0.425 1053 V N 3.271 123.220 119.914 0.058 0.000 2.483 1053 V HA 0.659 4.779 4.120 0.000 0.000 0.297 1053 V C -0.778 175.325 176.094 0.015 0.000 1.027 1053 V CA -0.687 61.643 62.300 0.050 0.000 0.855 1053 V CB 1.528 33.394 31.823 0.071 0.000 0.995 1053 V HN 0.589 nan 8.190 nan 0.000 0.424 1054 I N 3.511 124.081 120.570 -0.001 0.000 2.359 1054 I HA 0.726 4.896 4.170 0.000 0.000 0.294 1054 I C 0.373 176.450 176.117 -0.067 0.000 0.987 1054 I CA 0.531 61.803 61.300 -0.048 0.000 1.225 1054 I CB 1.784 39.745 38.000 -0.064 0.000 1.366 1054 I HN 0.865 nan 8.210 nan 0.000 0.466 1055 S N 4.696 120.344 115.700 -0.087 0.000 2.632 1055 S HA 0.593 5.063 4.470 0.000 0.000 0.289 1055 S C -0.874 173.646 174.600 -0.132 0.000 1.115 1055 S CA -0.687 57.459 58.200 -0.090 0.000 0.889 1055 S CB 1.229 64.401 63.200 -0.046 0.000 1.116 1055 S HN 0.557 nan 8.310 nan 0.000 0.486 1056 Q N 1.495 121.222 119.800 -0.122 0.000 2.260 1056 Q HA 0.408 4.748 4.340 0.000 0.000 0.242 1056 Q C -0.824 175.148 176.000 -0.048 0.000 0.932 1056 Q CA -0.309 55.429 55.803 -0.107 0.000 0.891 1056 Q CB 1.085 29.792 28.738 -0.052 0.000 1.222 1056 Q HN 0.394 nan 8.270 nan 0.000 0.453 1057 K N 1.859 122.249 120.400 -0.017 0.000 2.413 1057 K HA 0.314 4.633 4.320 0.000 0.000 0.257 1057 K C -1.287 175.337 176.600 0.041 0.000 0.946 1057 K CA -0.417 55.887 56.287 0.028 0.000 0.823 1057 K CB 0.896 33.408 32.500 0.019 0.000 1.109 1057 K HN 0.356 nan 8.250 nan 0.000 0.427 1058 K N 3.139 123.572 120.400 0.054 0.000 2.483 1058 K HA 0.320 4.640 4.320 0.000 0.000 0.256 1058 K C -1.208 175.426 176.600 0.058 0.000 0.961 1058 K CA -0.729 55.588 56.287 0.050 0.000 0.873 1058 K CB 2.103 34.625 32.500 0.036 0.000 1.107 1058 K HN 0.197 nan 8.250 nan 0.000 0.432 1059 V N 5.380 125.322 119.914 0.046 0.000 2.266 1059 V HA 0.155 4.275 4.120 0.000 0.000 0.271 1059 V C -1.686 174.427 176.094 0.032 0.000 1.032 1059 V CA -1.103 61.221 62.300 0.040 0.000 0.806 1059 V CB 0.825 32.667 31.823 0.033 0.000 1.052 1059 V HN 0.712 nan 8.190 nan 0.000 0.449 1060 P HA 0.079 nan 4.420 nan 0.000 0.216 1060 P C 0.360 177.672 177.300 0.020 0.000 1.154 1060 P CA 0.300 63.415 63.100 0.025 0.000 0.857 1060 P CB 0.254 31.969 31.700 0.025 0.000 0.787 1061 D N 0.374 120.787 120.400 0.021 0.000 2.401 1061 D HA 0.006 4.646 4.640 0.000 0.000 0.254 1061 D C 0.875 177.184 176.300 0.015 0.000 1.192 1061 D CA 0.214 54.224 54.000 0.017 0.000 0.885 1061 D CB 0.736 41.546 40.800 0.017 0.000 1.147 1061 D HN -0.006 nan 8.370 nan 0.000 0.478 1062 K N 2.895 123.302 120.400 0.012 0.000 2.365 1062 K HA 0.001 4.321 4.320 0.000 0.000 0.199 1062 K C 1.566 178.172 176.600 0.010 0.000 1.045 1062 K CA 0.518 56.812 56.287 0.011 0.000 0.962 1062 K CB 0.275 32.781 32.500 0.009 0.000 0.759 1062 K HN 0.469 nan 8.250 nan 0.000 0.469 1063 L N 1.003 122.232 121.223 0.009 0.000 2.492 1063 L HA 0.046 4.386 4.340 0.000 0.000 0.223 1063 L C 0.944 177.819 176.870 0.008 0.000 1.132 1063 L CA 0.045 54.890 54.840 0.008 0.000 0.850 1063 L CB -0.256 41.808 42.059 0.007 0.000 0.966 1063 L HN 0.118 nan 8.230 nan 0.000 0.454 1064 L N 0.007 121.235 121.223 0.010 0.000 2.472 1064 L HA 0.077 4.417 4.340 0.000 0.000 0.260 1064 L C 0.071 176.945 176.870 0.006 0.000 1.209 1064 L CA 0.060 54.905 54.840 0.009 0.000 0.817 1064 L CB 0.383 42.450 42.059 0.013 0.000 1.106 1064 L HN -0.071 nan 8.230 nan 0.000 0.479 1065 D N 0.879 121.281 120.400 0.003 0.000 2.464 1065 D HA 0.263 4.903 4.640 0.000 0.000 0.243 1065 D C -1.779 174.520 176.300 -0.002 0.000 1.104 1065 D CA -2.011 51.990 54.000 0.001 0.000 0.883 1065 D CB 1.494 42.293 40.800 -0.001 0.000 1.050 1065 D HN 0.054 nan 8.370 nan 0.000 0.524 1066 P HA -0.212 nan 4.420 nan 0.000 0.219 1066 P C 1.193 178.487 177.300 -0.009 0.000 1.151 1066 P CA 1.690 64.791 63.100 0.001 0.000 0.850 1066 P CB 0.101 31.805 31.700 0.006 0.000 0.784 1067 T N -4.716 109.833 114.554 -0.010 0.000 2.962 1067 T HA -0.114 4.236 4.350 0.000 0.000 0.270 1067 T C 1.610 176.294 174.700 -0.028 0.000 1.088 1067 T CA 1.693 63.784 62.100 -0.016 0.000 1.127 1067 T CB -1.381 67.482 68.868 -0.009 0.000 0.883 1067 T HN 0.255 nan 8.240 nan 0.000 0.493 1068 T N -0.625 113.913 114.554 -0.028 0.000 3.107 1068 T HA 0.284 4.634 4.350 0.000 0.000 0.249 1068 T C 0.451 175.111 174.700 -0.067 0.000 1.096 1068 T CA -0.395 61.681 62.100 -0.039 0.000 1.012 1068 T CB -0.294 68.558 68.868 -0.025 0.000 0.977 1068 T HN 0.195 nan 8.240 nan 0.000 0.527 1069 V N 2.277 122.154 119.914 -0.062 0.000 2.304 1069 V HA 0.635 4.755 4.120 0.000 0.000 0.269 1069 V C -0.136 175.895 176.094 -0.105 0.000 1.036 1069 V CA -0.443 61.809 62.300 -0.079 0.000 0.840 1069 V CB 0.510 32.324 31.823 -0.015 0.000 1.036 1069 V HN 0.465 nan 8.190 nan 0.000 0.466 1070 S N 3.610 119.169 115.700 -0.235 0.000 2.572 1070 S HA 0.595 5.065 4.470 0.000 0.000 0.274 1070 S C -0.600 173.686 174.600 -0.523 0.000 1.150 1070 S CA -0.389 57.640 58.200 -0.285 0.000 0.944 1070 S CB 1.109 64.121 63.200 -0.312 0.000 1.071 1070 S HN 0.563 nan 8.310 nan 0.000 0.479 1071 Y N 3.248 123.373 120.300 -0.291 0.000 2.481 1071 Y HA 0.480 5.030 4.550 0.000 0.000 0.247 1071 Y C 0.330 176.040 175.900 -0.317 0.000 1.151 1071 Y CA -0.228 57.719 58.100 -0.255 0.000 1.238 1071 Y CB 0.662 39.080 38.460 -0.071 0.000 1.179 1071 Y HN 0.488 nan 8.280 nan 0.000 0.524 1072 I N 1.326 121.714 120.570 -0.303 0.000 2.321 1072 I HA 0.176 4.346 4.170 0.000 0.000 0.291 1072 I C -0.879 175.017 176.117 -0.368 0.000 0.998 1072 I CA -0.380 60.812 61.300 -0.180 0.000 1.227 1072 I CB 0.334 38.310 38.000 -0.041 0.000 1.368 1072 I HN -0.059 nan 8.210 nan 0.000 0.466 1073 F N 4.384 124.375 119.950 0.068 0.000 2.480 1073 F HA 0.359 4.886 4.527 0.000 0.000 0.329 1073 F C 0.305 176.160 175.800 0.091 0.000 1.091 1073 F CA -0.632 57.404 58.000 0.060 0.000 0.972 1073 F CB 1.428 40.437 39.000 0.015 0.000 1.150 1073 F HN 0.300 nan 8.300 nan 0.000 0.467 1074 C N 4.977 124.457 119.300 0.302 0.000 2.256 1074 C HA 0.313 4.773 4.460 0.000 0.000 0.333 1074 C C 1.726 176.805 174.990 0.147 0.000 1.183 1074 C CA -0.598 58.578 59.018 0.263 0.000 1.692 1074 C CB -0.886 27.041 27.740 0.311 0.000 2.274 1074 C HN 0.682 nan 8.230 nan 0.000 0.509 1075 I N 2.286 122.882 120.570 0.043 0.000 2.867 1075 I HA 0.036 4.206 4.170 0.000 0.000 0.265 1075 I C 1.439 177.572 176.117 0.027 0.000 1.162 1075 I CA 1.108 62.430 61.300 0.036 0.000 1.471 1075 I CB -0.727 37.285 38.000 0.021 0.000 1.123 1075 I HN 0.776 nan 8.210 nan 0.000 0.440 1076 S N -0.470 115.245 115.700 0.025 0.000 2.757 1076 S HA 0.394 4.864 4.470 0.000 0.000 0.285 1076 S C 0.612 175.264 174.600 0.086 0.000 1.196 1076 S CA -0.630 57.596 58.200 0.044 0.000 0.856 1076 S CB 2.183 65.392 63.200 0.015 0.000 1.212 1076 S HN -0.047 nan 8.310 nan 0.000 0.516 1077 R N 0.699 121.251 120.500 0.087 0.000 2.081 1077 R HA 0.002 4.342 4.340 0.000 0.000 0.235 1077 R C 2.213 178.598 176.300 0.141 0.000 1.131 1077 R CA 2.951 59.119 56.100 0.114 0.000 0.960 1077 R CB -1.239 29.115 30.300 0.091 0.000 0.856 1077 R HN 0.901 nan 8.270 nan 0.000 0.436 1078 T N -3.024 111.587 114.554 0.095 0.000 3.039 1078 T HA 0.299 4.649 4.350 0.000 0.000 0.250 1078 T C 0.928 175.654 174.700 0.043 0.000 1.052 1078 T CA 0.020 62.174 62.100 0.090 0.000 1.125 1078 T CB 0.181 69.085 68.868 0.060 0.000 0.908 1078 T HN 0.035 nan 8.240 nan 0.000 0.473 1079 I N 2.067 122.605 120.570 -0.054 0.000 2.354 1079 I HA 0.593 4.763 4.170 0.000 0.000 0.292 1079 I C 0.445 176.248 176.117 -0.523 0.000 0.989 1079 I CA -1.048 60.134 61.300 -0.197 0.000 1.188 1079 I CB 1.644 39.565 38.000 -0.131 0.000 1.342 1079 I HN 0.317 nan 8.210 nan 0.000 0.457 1080 G N 6.432 114.664 108.800 -0.947 0.000 2.432 1080 G HA2 0.716 4.676 3.960 0.000 0.000 0.331 1080 G HA3 0.716 4.676 3.960 0.000 0.000 0.331 1080 G C -1.104 173.535 174.900 -0.436 0.000 1.170 1080 G CA -0.600 43.590 45.100 -1.516 0.000 0.943 1080 G HN 0.535 nan 8.290 nan 0.000 0.483 1081 M N 2.148 121.625 119.600 -0.206 0.000 2.326 1081 M HA 0.558 5.038 4.480 0.000 0.000 0.292 1081 M C -1.762 174.543 176.300 0.010 0.000 1.081 1081 M CA -0.903 54.335 55.300 -0.103 0.000 0.919 1081 M CB 2.287 34.843 32.600 -0.074 0.000 1.634 1081 M HN 0.489 nan 8.290 nan 0.000 0.451 1082 V N 6.200 126.085 119.914 -0.048 0.000 2.495 1082 V HA 0.740 4.860 4.120 0.000 0.000 0.298 1082 V C -1.318 174.783 176.094 0.013 0.000 1.031 1082 V CA -0.363 61.958 62.300 0.035 0.000 0.871 1082 V CB 2.047 33.886 31.823 0.027 0.000 0.988 1082 V HN 0.712 nan 8.190 nan 0.000 0.432 1083 V N 5.853 125.848 119.914 0.135 0.000 2.483 1083 V HA 0.575 4.695 4.120 0.000 0.000 0.295 1083 V C -0.363 175.789 176.094 0.098 0.000 1.035 1083 V CA -0.800 61.571 62.300 0.119 0.000 0.896 1083 V CB 1.814 33.778 31.823 0.234 0.000 0.986 1083 V HN 0.941 nan 8.190 nan 0.000 0.447 1084 N N 2.947 121.659 118.700 0.021 0.000 2.469 1084 N HA 0.780 5.520 4.740 0.000 0.000 0.253 1084 N C 0.130 175.643 175.510 0.005 0.000 0.970 1084 N CA 0.144 53.175 53.050 -0.031 0.000 0.940 1084 N CB 1.752 40.214 38.487 -0.041 0.000 1.128 1084 N HN 1.209 nan 8.380 nan 0.000 0.503 1085 G N 1.501 110.310 108.800 0.016 0.000 2.350 1085 G HA2 0.138 4.098 3.960 0.000 0.000 0.304 1085 G HA3 0.138 4.098 3.960 0.000 0.000 0.304 1085 G C -3.296 171.702 174.900 0.163 0.000 1.421 1085 G CA -1.003 44.135 45.100 0.063 0.000 0.934 1085 G HN 0.229 nan 8.290 nan 0.000 0.632 1086 P HA 0.147 nan 4.420 nan 0.000 0.265 1086 P C 1.105 178.524 177.300 0.199 0.000 1.187 1086 P CA -0.379 62.811 63.100 0.150 0.000 0.766 1086 P CB 0.694 32.440 31.700 0.077 0.000 0.820 1087 I N 6.464 127.154 120.570 0.201 0.000 2.208 1087 I HA -0.140 4.030 4.170 0.000 0.000 0.245 1087 I C -0.957 175.192 176.117 0.053 0.000 1.097 1087 I CA 1.481 62.834 61.300 0.090 0.000 1.363 1087 I CB -1.766 36.200 38.000 -0.055 0.000 1.051 1087 I HN 0.427 nan 8.210 nan 0.000 0.413 1088 P HA -0.155 nan 4.420 nan 0.000 0.215 1088 P C 1.257 178.549 177.300 -0.013 0.000 1.157 1088 P CA 1.772 64.876 63.100 0.006 0.000 0.874 1088 P CB -0.087 31.617 31.700 0.006 0.000 0.790 1089 D N -1.160 119.238 120.400 -0.003 0.000 2.144 1089 D HA -0.072 4.568 4.640 0.000 0.000 0.200 1089 D C 2.000 178.274 176.300 -0.044 0.000 0.978 1089 D CA 1.339 55.320 54.000 -0.031 0.000 0.833 1089 D CB -0.712 40.071 40.800 -0.028 0.000 0.961 1089 D HN 0.041 nan 8.370 nan 0.000 0.470 1090 A N 1.341 124.162 122.820 0.002 0.000 1.883 1090 A HA -0.225 4.095 4.320 0.000 0.000 0.217 1090 A C 2.184 179.607 177.584 -0.268 0.000 1.186 1090 A CA 1.453 53.474 52.037 -0.027 0.000 0.624 1090 A CB -0.498 18.622 19.000 0.200 0.000 0.822 1090 A HN 0.149 nan 8.150 nan 0.000 0.444 1091 R N -0.667 119.697 120.500 -0.227 0.000 2.081 1091 R HA -0.173 4.167 4.340 0.000 0.000 0.235 1091 R C 2.202 178.363 176.300 -0.231 0.000 1.131 1091 R CA 1.563 57.473 56.100 -0.317 0.000 0.960 1091 R CB -0.576 29.655 30.300 -0.114 0.000 0.856 1091 R HN 0.790 nan 8.270 nan 0.000 0.436 1092 N N 0.502 119.117 118.700 -0.142 0.000 2.192 1092 N HA -0.202 4.538 4.740 0.000 0.000 0.188 1092 N C 1.620 177.064 175.510 -0.110 0.000 1.013 1092 N CA 1.441 54.426 53.050 -0.108 0.000 0.863 1092 N CB 0.018 38.452 38.487 -0.089 0.000 0.990 1092 N HN 0.263 nan 8.380 nan 0.000 0.430 1093 A N 0.046 122.785 122.820 -0.136 0.000 1.903 1093 A HA 0.317 4.637 4.320 0.000 0.000 0.213 1093 A C 2.326 179.832 177.584 -0.130 0.000 1.185 1093 A CA 1.035 53.017 52.037 -0.091 0.000 0.628 1093 A CB -0.988 17.974 19.000 -0.065 0.000 0.830 1093 A HN 0.427 nan 8.150 nan 0.000 0.446 1094 A N -0.029 122.607 122.820 -0.308 0.000 1.883 1094 A HA -0.085 4.235 4.320 0.000 0.000 0.217 1094 A C 2.119 179.582 177.584 -0.201 0.000 1.186 1094 A CA 1.832 53.651 52.037 -0.364 0.000 0.624 1094 A CB -0.736 17.684 19.000 -0.967 0.000 0.822 1094 A HN 0.736 nan 8.150 nan 0.000 0.444 1095 L N -0.140 120.967 121.223 -0.193 0.000 2.042 1095 L HA -0.140 4.200 4.340 0.000 0.000 0.210 1095 L C 2.359 179.193 176.870 -0.061 0.000 1.076 1095 L CA 2.632 57.411 54.840 -0.101 0.000 0.749 1095 L CB -0.702 41.306 42.059 -0.085 0.000 0.893 1095 L HN 0.425 nan 8.230 nan 0.000 0.432 1096 R N -0.200 120.267 120.500 -0.054 0.000 2.148 1096 R HA 0.021 4.361 4.340 0.000 0.000 0.227 1096 R C 1.985 178.273 176.300 -0.020 0.000 1.103 1096 R CA 1.425 57.510 56.100 -0.024 0.000 0.983 1096 R CB -0.520 29.780 30.300 -0.001 0.000 0.874 1096 R HN 0.487 nan 8.270 nan 0.000 0.451 1097 A N 0.256 123.065 122.820 -0.019 0.000 1.935 1097 A HA 0.023 4.343 4.320 0.000 0.000 0.214 1097 A C 1.803 179.371 177.584 -0.026 0.000 1.178 1097 A CA 0.887 52.913 52.037 -0.018 0.000 0.640 1097 A CB -0.189 18.842 19.000 0.052 0.000 0.825 1097 A HN 0.308 nan 8.150 nan 0.000 0.447 1098 K N -0.238 120.151 120.400 -0.018 0.000 2.360 1098 K HA -0.069 4.251 4.320 0.000 0.000 0.201 1098 K C 1.615 178.210 176.600 -0.009 0.000 1.046 1098 K CA 1.032 57.315 56.287 -0.007 0.000 0.940 1098 K CB -0.148 32.350 32.500 -0.003 0.000 0.748 1098 K HN 0.481 nan 8.250 nan 0.000 0.465 1099 A N -0.056 122.754 122.820 -0.016 0.000 2.192 1099 A HA 0.072 4.392 4.320 0.000 0.000 0.208 1099 A C 1.460 179.041 177.584 -0.006 0.000 1.220 1099 A CA -0.003 52.026 52.037 -0.013 0.000 0.900 1099 A CB 0.356 19.345 19.000 -0.018 0.000 0.937 1099 A HN 0.034 nan 8.150 nan 0.000 0.487 1100 E N -0.111 120.081 120.200 -0.014 0.000 2.435 1100 E HA 0.121 4.471 4.350 0.000 0.000 0.195 1100 E C 1.615 178.225 176.600 0.017 0.000 1.029 1100 E CA 0.854 57.250 56.400 -0.007 0.000 0.865 1100 E CB 0.297 29.968 29.700 -0.048 0.000 0.833 1100 E HN 0.558 nan 8.360 nan 0.000 0.510 1101 A N 0.187 123.007 122.820 0.000 0.000 2.229 1101 A HA 0.395 4.715 4.320 0.000 0.000 0.211 1101 A C 2.077 179.705 177.584 0.074 0.000 1.193 1101 A CA 0.733 52.776 52.037 0.010 0.000 0.879 1101 A CB 0.274 19.237 19.000 -0.061 0.000 0.911 1101 A HN 0.173 nan 8.150 nan 0.000 0.492 1102 A N 0.248 123.098 122.820 0.050 0.000 1.878 1102 A HA -0.039 4.281 4.320 0.000 0.000 0.213 1102 A C 1.917 179.542 177.584 0.069 0.000 1.192 1102 A CA 1.498 53.566 52.037 0.051 0.000 0.619 1102 A CB -0.450 18.560 19.000 0.015 0.000 0.837 1102 A HN 0.556 nan 8.150 nan 0.000 0.446 1103 E N -1.125 119.109 120.200 0.057 0.000 2.110 1103 E HA -0.218 4.132 4.350 0.000 0.000 0.193 1103 E C 1.728 178.395 176.600 0.112 0.000 0.988 1103 E CA 1.345 57.783 56.400 0.063 0.000 0.804 1103 E CB -0.265 29.456 29.700 0.034 0.000 0.745 1103 E HN 0.590 nan 8.360 nan 0.000 0.458 1104 F N 1.412 121.362 119.950 0.001 0.000 2.146 1104 F HA -0.115 4.412 4.527 0.000 0.000 0.298 1104 F C 2.443 178.230 175.800 -0.022 0.000 1.096 1104 F CA 1.700 59.712 58.000 0.020 0.000 1.275 1104 F CB -0.079 38.896 39.000 -0.041 0.000 1.008 1104 F HN -0.057 nan 8.300 nan 0.000 0.480 1105 R N -0.413 120.141 120.500 0.089 0.000 2.081 1105 R HA -0.239 4.101 4.340 0.000 0.000 0.235 1105 R C 2.150 178.411 176.300 -0.065 0.000 1.131 1105 R CA 2.163 58.259 56.100 -0.006 0.000 0.960 1105 R CB -1.549 28.800 30.300 0.081 0.000 0.856 1105 R HN 0.507 nan 8.270 nan 0.000 0.436 1106 Y N 0.717 120.938 120.300 -0.130 0.000 2.163 1106 Y HA -0.041 4.509 4.550 -0.000 0.000 0.288 1106 Y C 1.727 177.487 175.900 -0.235 0.000 1.136 1106 Y CA 1.830 59.844 58.100 -0.144 0.000 1.147 1106 Y CB 0.025 38.421 38.460 -0.108 0.000 0.987 1106 Y HN 0.024 nan 8.280 nan 0.000 0.509 1107 K N -1.309 118.915 120.400 -0.295 0.000 2.103 1107 K HA -0.129 4.191 4.320 0.000 0.000 0.204 1107 K C 0.961 177.106 176.600 -0.758 0.000 1.052 1107 K CA 1.569 57.487 56.287 -0.616 0.000 0.945 1107 K CB -0.107 31.912 32.500 -0.803 0.000 0.722 1107 K HN 0.359 nan 8.250 nan 0.000 0.443 1108 Y N -1.677 118.341 120.300 -0.471 0.000 2.426 1108 Y HA 0.223 4.773 4.550 0.000 0.000 0.249 1108 Y C 1.337 177.035 175.900 -0.336 0.000 1.103 1108 Y CA 0.178 57.974 58.100 -0.506 0.000 1.256 1108 Y CB 1.341 39.229 38.460 -0.954 0.000 1.208 1108 Y HN 0.200 nan 8.280 nan 0.000 0.519 1109 G N -0.032 108.653 108.800 -0.192 0.000 2.199 1109 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 1109 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 1109 G C -0.142 174.826 174.900 0.113 0.000 0.982 1109 G CA 0.413 45.493 45.100 -0.032 0.000 0.632 1109 G HN 0.409 nan 8.290 nan 0.000 0.529 1110 Y N -0.208 120.079 120.300 -0.021 0.000 2.562 1110 Y HA 0.805 5.355 4.550 0.000 0.000 0.343 1110 Y C -0.099 175.893 175.900 0.153 0.000 1.025 1110 Y CA -2.500 55.636 58.100 0.060 0.000 1.082 1110 Y CB 0.612 39.118 38.460 0.076 0.000 1.264 1110 Y HN -0.049 nan 8.280 nan 0.000 0.478 1111 D N 1.747 122.300 120.400 0.254 0.000 2.449 1111 D HA 0.007 4.647 4.640 0.000 0.000 0.236 1111 D C -0.346 176.095 176.300 0.235 0.000 1.149 1111 D CA 0.403 54.517 54.000 0.191 0.000 0.878 1111 D CB 0.635 41.523 40.800 0.147 0.000 1.198 1111 D HN 0.764 nan 8.370 nan 0.000 0.446 1112 M N 3.711 123.400 119.600 0.148 0.000 2.188 1112 M HA 0.192 4.672 4.480 0.000 0.000 0.354 1112 M C -2.241 173.922 176.300 -0.228 0.000 1.342 1112 M CA -1.223 53.965 55.300 -0.187 0.000 1.117 1112 M CB 1.025 33.399 32.600 -0.376 0.000 1.670 1112 M HN 0.060 nan 8.290 nan 0.000 0.466 1113 P HA 0.058 nan 4.420 nan 0.000 0.275 1113 P C 0.364 177.476 177.300 -0.313 0.000 1.227 1113 P CA -0.283 62.698 63.100 -0.198 0.000 0.781 1113 P CB 1.053 32.672 31.700 -0.134 0.000 0.906 1114 C N 3.008 122.162 119.300 -0.244 0.000 2.376 1114 C HA -0.187 4.273 4.460 0.000 0.000 0.275 1114 C C 2.376 177.064 174.990 -0.504 0.000 1.200 1114 C CA 2.059 60.901 59.018 -0.293 0.000 1.756 1114 C CB -1.545 26.125 27.740 -0.116 0.000 2.050 1114 C HN 0.723 nan 8.230 nan 0.000 0.460 1115 D N -0.255 119.744 120.400 -0.668 0.000 2.269 1115 D HA -0.090 4.550 4.640 0.000 0.000 0.208 1115 D C 1.903 177.836 176.300 -0.611 0.000 0.963 1115 D CA 1.372 54.810 54.000 -0.936 0.000 0.864 1115 D CB -0.403 39.725 40.800 -1.121 0.000 0.936 1115 D HN 0.463 nan 8.370 nan 0.000 0.505 1116 V N 0.891 120.490 119.914 -0.525 0.000 2.535 1116 V HA -0.146 3.974 4.120 0.000 0.000 0.246 1116 V C 2.518 178.268 176.094 -0.573 0.000 1.045 1116 V CA 0.671 62.668 62.300 -0.505 0.000 1.058 1116 V CB -0.473 31.039 31.823 -0.518 0.000 0.689 1116 V HN 0.132 nan 8.190 nan 0.000 0.461 1117 L N 1.290 122.136 121.223 -0.628 0.000 2.083 1117 L HA -0.068 4.272 4.340 0.000 0.000 0.209 1117 L C 2.403 178.825 176.870 -0.747 0.000 1.083 1117 L CA 2.335 56.778 54.840 -0.662 0.000 0.752 1117 L CB -0.910 40.715 42.059 -0.724 0.000 0.899 1117 L HN 0.214 nan 8.230 nan 0.000 0.433 1118 A N -0.264 122.082 122.820 -0.789 0.000 1.873 1118 A HA -0.256 4.064 4.320 0.000 0.000 0.215 1118 A C 2.427 179.605 177.584 -0.675 0.000 1.186 1118 A CA 1.814 53.492 52.037 -0.597 0.000 0.616 1118 A CB -0.681 18.171 19.000 -0.248 0.000 0.823 1118 A HN 0.521 nan 8.150 nan 0.000 0.442 1119 K N -0.432 119.360 120.400 -1.013 0.000 2.160 1119 K HA -0.230 4.090 4.320 0.000 0.000 0.206 1119 K C 2.111 178.418 176.600 -0.487 0.000 1.047 1119 K CA 1.903 57.576 56.287 -1.024 0.000 0.930 1119 K CB -0.132 31.902 32.500 -0.778 0.000 0.720 1119 K HN 0.334 nan 8.250 nan 0.000 0.450 1120 R N -0.332 119.924 120.500 -0.407 0.000 2.161 1120 R HA 0.096 4.436 4.340 0.000 0.000 0.213 1120 R C 1.846 178.029 176.300 -0.195 0.000 1.055 1120 R CA 0.979 56.922 56.100 -0.261 0.000 0.996 1120 R CB 0.085 30.239 30.300 -0.242 0.000 0.901 1120 R HN 0.212 nan 8.270 nan 0.000 0.456 1121 M N -0.514 118.970 119.600 -0.193 0.000 2.388 1121 M HA 0.208 4.688 4.480 0.000 0.000 0.265 1121 M C 2.061 178.342 176.300 -0.032 0.000 1.088 1121 M CA 1.153 56.418 55.300 -0.059 0.000 1.134 1121 M CB -0.552 32.086 32.600 0.063 0.000 1.384 1121 M HN 0.291 nan 8.290 nan 0.000 0.447 1122 A N 0.993 123.770 122.820 -0.070 0.000 1.897 1122 A HA -0.127 4.193 4.320 0.000 0.000 0.215 1122 A C 2.010 179.560 177.584 -0.056 0.000 1.181 1122 A CA 1.593 53.624 52.037 -0.010 0.000 0.620 1122 A CB -0.981 18.039 19.000 0.033 0.000 0.821 1122 A HN 0.560 nan 8.150 nan 0.000 0.443 1123 N N -0.455 118.179 118.700 -0.109 0.000 2.061 1123 N HA -0.176 4.564 4.740 0.000 0.000 0.193 1123 N C 1.573 176.968 175.510 -0.191 0.000 1.030 1123 N CA 1.315 54.294 53.050 -0.118 0.000 0.856 1123 N CB -0.202 38.214 38.487 -0.119 0.000 1.023 1123 N HN 0.254 nan 8.380 nan 0.000 0.424 1124 L N 1.117 122.211 121.223 -0.216 0.000 1.989 1124 L HA -0.120 4.220 4.340 0.000 0.000 0.211 1124 L C 2.383 178.820 176.870 -0.721 0.000 1.071 1124 L CA 1.502 56.111 54.840 -0.384 0.000 0.749 1124 L CB -1.187 40.757 42.059 -0.192 0.000 0.890 1124 L HN 0.019 nan 8.230 nan 0.000 0.431 1125 S N -1.131 114.380 115.700 -0.315 0.000 2.440 1125 S HA -0.236 4.234 4.470 0.000 0.000 0.240 1125 S C 1.876 176.370 174.600 -0.177 0.000 1.014 1125 S CA 1.014 59.148 58.200 -0.110 0.000 0.980 1125 S CB -0.190 63.063 63.200 0.089 0.000 0.775 1125 S HN 0.466 nan 8.310 nan 0.000 0.499 1126 Q N 0.645 120.315 119.800 -0.217 0.000 2.096 1126 Q HA -0.007 4.333 4.340 0.000 0.000 0.197 1126 Q C 1.984 177.866 176.000 -0.196 0.000 0.964 1126 Q CA 1.088 56.811 55.803 -0.134 0.000 0.838 1126 Q CB -0.248 28.441 28.738 -0.081 0.000 0.906 1126 Q HN 0.519 nan 8.270 nan 0.000 0.444 1127 I N 0.699 121.062 120.570 -0.344 0.000 2.208 1127 I HA -0.298 3.872 4.170 0.000 0.000 0.245 1127 I C 1.915 177.914 176.117 -0.197 0.000 1.097 1127 I CA 1.128 62.260 61.300 -0.280 0.000 1.363 1127 I CB -0.592 37.217 38.000 -0.318 0.000 1.051 1127 I HN 0.158 nan 8.210 nan 0.000 0.413 1128 Y N -0.163 120.080 120.300 -0.094 0.000 2.315 1128 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 1128 Y C 2.651 178.485 175.900 -0.110 0.000 1.154 1128 Y CA 1.143 59.175 58.100 -0.114 0.000 1.229 1128 Y CB -1.944 36.467 38.460 -0.083 0.000 0.980 1128 Y HN 0.109 nan 8.280 nan 0.000 0.540 1129 T N -0.718 113.845 114.554 0.014 0.000 3.148 1129 T HA -0.063 4.287 4.350 0.000 0.000 0.253 1129 T C 1.583 176.223 174.700 -0.100 0.000 1.134 1129 T CA 0.960 63.040 62.100 -0.034 0.000 1.051 1129 T CB -0.030 68.826 68.868 -0.021 0.000 0.959 1129 T HN 0.494 nan 8.240 nan 0.000 0.525 1130 Q N -0.209 119.532 119.800 -0.099 0.000 2.089 1130 Q HA 0.199 4.539 4.340 0.000 0.000 0.227 1130 Q C -0.015 175.928 176.000 -0.096 0.000 0.774 1130 Q CA -0.225 55.511 55.803 -0.112 0.000 0.960 1130 Q CB 0.815 29.503 28.738 -0.084 0.000 1.179 1130 Q HN 0.183 nan 8.270 nan 0.000 0.460 1131 R N -0.051 120.378 120.500 -0.118 0.000 2.393 1131 R HA 0.528 4.868 4.340 0.000 0.000 0.310 1131 R C 0.470 176.673 176.300 -0.162 0.000 0.968 1131 R CA 0.392 56.392 56.100 -0.167 0.000 0.867 1131 R CB 1.573 31.662 30.300 -0.352 0.000 1.124 1131 R HN 0.176 nan 8.270 nan 0.000 0.450 1132 A N 3.255 126.054 122.820 -0.035 0.000 1.873 1132 A HA -0.255 4.065 4.320 0.000 0.000 0.218 1132 A C 1.719 179.341 177.584 0.065 0.000 1.193 1132 A CA 1.710 53.785 52.037 0.063 0.000 0.629 1132 A CB -0.694 18.412 19.000 0.176 0.000 0.826 1132 A HN 0.875 nan 8.150 nan 0.000 0.447 1133 Y N -0.305 120.028 120.300 0.056 0.000 2.395 1133 Y HA 0.350 4.900 4.550 0.000 0.000 0.293 1133 Y C 1.023 176.950 175.900 0.046 0.000 1.123 1133 Y CA 0.002 58.133 58.100 0.052 0.000 1.227 1133 Y CB -0.751 37.736 38.460 0.044 0.000 1.012 1133 Y HN 0.305 nan 8.280 nan 0.000 0.552 1134 M N 2.280 121.701 119.600 -0.297 0.000 2.318 1134 M HA 0.507 4.987 4.480 0.000 0.000 0.347 1134 M C -0.349 175.901 176.300 -0.083 0.000 1.175 1134 M CA -1.059 54.157 55.300 -0.140 0.000 1.075 1134 M CB 1.604 34.116 32.600 -0.147 0.000 1.614 1134 M HN 0.172 nan 8.290 nan 0.000 0.456 1135 R N 0.924 121.367 120.500 -0.095 0.000 2.540 1135 R HA 0.824 5.164 4.340 0.000 0.000 0.287 1135 R C -3.031 173.161 176.300 -0.181 0.000 0.980 1135 R CA -1.492 54.561 56.100 -0.079 0.000 0.966 1135 R CB 0.087 30.358 30.300 -0.047 0.000 1.106 1135 R HN 0.328 nan 8.270 nan 0.000 0.480 1136 P HA 0.090 nan 4.420 nan 0.000 0.274 1136 P C -0.753 176.446 177.300 -0.168 0.000 1.260 1136 P CA -0.460 62.589 63.100 -0.086 0.000 0.793 1136 P CB 0.487 32.195 31.700 0.014 0.000 1.048 1137 L N -0.315 120.819 121.223 -0.150 0.000 2.334 1137 L HA 0.492 4.832 4.340 0.000 0.000 0.275 1137 L C 1.422 178.241 176.870 -0.085 0.000 1.036 1137 L CA -0.718 54.046 54.840 -0.126 0.000 0.807 1137 L CB 1.142 43.126 42.059 -0.126 0.000 1.231 1137 L HN 0.465 nan 8.230 nan 0.000 0.438 1138 G N 2.023 110.789 108.800 -0.057 0.000 3.455 1138 G HA2 0.383 4.343 3.960 0.000 0.000 0.250 1138 G HA3 0.383 4.343 3.960 0.000 0.000 0.250 1138 G C -0.132 174.746 174.900 -0.036 0.000 1.071 1138 G CA -0.007 45.068 45.100 -0.042 0.000 1.812 1138 G HN 0.348 nan 8.290 nan 0.000 0.643 1139 V N -2.119 117.758 119.914 -0.061 0.000 2.962 1139 V HA 0.709 4.829 4.120 0.000 0.000 0.313 1139 V C -0.569 175.488 176.094 -0.062 0.000 1.099 1139 V CA -1.565 60.714 62.300 -0.036 0.000 0.971 1139 V CB 2.259 34.071 31.823 -0.019 0.000 1.028 1139 V HN 0.074 nan 8.190 nan 0.000 0.430 1140 I N 3.826 124.374 120.570 -0.037 0.000 2.420 1140 I HA 0.416 4.586 4.170 0.000 0.000 0.282 1140 I C -0.675 175.408 176.117 -0.058 0.000 1.019 1140 I CA -0.389 60.895 61.300 -0.028 0.000 1.130 1140 I CB 1.630 39.636 38.000 0.011 0.000 1.262 1140 I HN 0.495 nan 8.210 nan 0.000 0.454 1141 L N 6.436 127.598 121.223 -0.103 0.000 2.278 1141 L HA 0.346 4.686 4.340 0.000 0.000 0.287 1141 L C 0.071 176.722 176.870 -0.365 0.000 1.072 1141 L CA -0.122 54.530 54.840 -0.314 0.000 0.819 1141 L CB 0.568 42.378 42.059 -0.415 0.000 1.176 1141 L HN 0.511 nan 8.230 nan 0.000 0.435 1142 T N 3.519 117.864 114.554 -0.349 0.000 2.753 1142 T HA 0.465 4.815 4.350 0.000 0.000 0.297 1142 T C -0.359 174.170 174.700 -0.285 0.000 0.981 1142 T CA -0.256 61.719 62.100 -0.207 0.000 0.956 1142 T CB 0.080 68.889 68.868 -0.099 0.000 0.936 1142 T HN 0.066 nan 8.240 nan 0.000 0.463 1143 F N 3.074 123.072 119.950 0.081 0.000 2.408 1143 F HA 0.588 5.115 4.527 0.000 0.000 0.344 1143 F C 0.522 176.358 175.800 0.059 0.000 1.112 1143 F CA -0.967 57.054 58.000 0.036 0.000 1.096 1143 F CB 1.241 40.259 39.000 0.030 0.000 1.129 1143 F HN 0.334 nan 8.300 nan 0.000 0.486 1144 V N 0.224 120.233 119.914 0.157 0.000 2.962 1144 V HA 0.988 5.108 4.120 0.000 0.000 0.313 1144 V C -0.581 175.535 176.094 0.036 0.000 1.099 1144 V CA -0.548 61.821 62.300 0.114 0.000 0.971 1144 V CB 1.546 33.429 31.823 0.100 0.000 1.028 1144 V HN 0.945 nan 8.190 nan 0.000 0.430 1145 S N 1.425 117.173 115.700 0.081 0.000 2.669 1145 S HA 0.615 5.085 4.470 0.000 0.000 0.266 1145 S C -1.070 173.581 174.600 0.085 0.000 1.149 1145 S CA -0.046 58.191 58.200 0.062 0.000 0.842 1145 S CB 1.393 64.603 63.200 0.017 0.000 1.160 1145 S HN 1.722 nan 8.310 nan 0.000 0.487 1146 V N 1.786 121.746 119.914 0.076 0.000 2.592 1146 V HA 0.366 4.486 4.120 0.000 0.000 0.278 1146 V C -0.052 176.074 176.094 0.054 0.000 1.087 1146 V CA -0.241 62.100 62.300 0.068 0.000 1.282 1146 V CB -0.631 31.236 31.823 0.072 0.000 1.543 1146 V HN 0.934 nan 8.190 nan 0.000 0.606 1147 D N 1.475 121.903 120.400 0.046 0.000 2.571 1147 D HA -0.102 4.538 4.640 0.000 0.000 0.231 1147 D C 1.603 177.921 176.300 0.030 0.000 1.133 1147 D CA 0.672 54.690 54.000 0.030 0.000 0.862 1147 D CB 0.970 41.774 40.800 0.008 0.000 1.179 1147 D HN 0.719 nan 8.370 nan 0.000 0.474 1148 E N 2.040 122.260 120.200 0.033 0.000 2.265 1148 E HA -0.214 4.136 4.350 0.000 0.000 0.196 1148 E C 0.956 177.562 176.600 0.010 0.000 0.996 1148 E CA 1.064 57.480 56.400 0.026 0.000 0.832 1148 E CB -0.018 29.702 29.700 0.032 0.000 0.756 1148 E HN 0.657 nan 8.360 nan 0.000 0.491 1149 E N 0.352 120.554 120.200 0.004 0.000 2.206 1149 E HA 0.112 4.462 4.350 0.000 0.000 0.195 1149 E C 2.054 178.655 176.600 0.003 0.000 0.935 1149 E CA 0.224 56.620 56.400 -0.007 0.000 0.875 1149 E CB 0.281 29.969 29.700 -0.021 0.000 0.841 1149 E HN 0.266 nan 8.360 nan 0.000 0.477 1150 L N -0.217 121.014 121.223 0.015 0.000 2.416 1150 L HA 0.247 4.587 4.340 0.000 0.000 0.216 1150 L C 1.210 178.098 176.870 0.029 0.000 1.098 1150 L CA 0.418 55.276 54.840 0.030 0.000 0.840 1150 L CB 0.103 42.199 42.059 0.062 0.000 0.981 1150 L HN 0.202 nan 8.230 nan 0.000 0.462 1151 G N -0.037 108.779 108.800 0.027 0.000 2.451 1151 G HA2 -0.157 3.803 3.960 0.000 0.000 0.208 1151 G HA3 -0.157 3.803 3.960 0.000 0.000 0.208 1151 G C -2.814 172.108 174.900 0.037 0.000 1.248 1151 G CA -1.045 44.064 45.100 0.015 0.000 0.989 1151 G HN -0.072 nan 8.290 nan 0.000 0.559 1152 P HA 0.424 nan 4.420 nan 0.000 0.263 1152 P C -0.425 176.932 177.300 0.094 0.000 1.195 1152 P CA 0.477 63.610 63.100 0.055 0.000 0.762 1152 P CB 1.103 32.822 31.700 0.033 0.000 0.799 1153 S N 3.019 118.804 115.700 0.143 0.000 2.503 1153 S HA 0.659 5.129 4.470 0.000 0.000 0.301 1153 S C -0.221 174.533 174.600 0.257 0.000 1.087 1153 S CA -0.527 57.825 58.200 0.253 0.000 1.042 1153 S CB 0.746 64.135 63.200 0.316 0.000 1.043 1153 S HN 0.261 nan 8.310 nan 0.000 0.489 1154 I N 3.187 123.902 120.570 0.241 0.000 2.529 1154 I HA 0.342 4.512 4.170 0.000 0.000 0.284 1154 I C -1.821 174.406 176.117 0.184 0.000 1.088 1154 I CA -0.458 60.976 61.300 0.223 0.000 1.062 1154 I CB 1.306 39.394 38.000 0.148 0.000 1.218 1154 I HN 0.558 nan 8.210 nan 0.000 0.442 1155 Y N 4.800 125.267 120.300 0.279 0.000 2.373 1155 Y HA 0.489 5.039 4.550 0.000 0.000 0.336 1155 Y C -0.200 175.944 175.900 0.408 0.000 0.979 1155 Y CA -0.831 57.480 58.100 0.351 0.000 1.080 1155 Y CB 2.280 40.913 38.460 0.288 0.000 1.190 1155 Y HN 0.350 nan 8.280 nan 0.000 0.446 1156 K N 1.927 122.658 120.400 0.551 0.000 2.292 1156 K HA 0.646 4.966 4.320 0.000 0.000 0.257 1156 K C -0.735 176.119 176.600 0.423 0.000 0.940 1156 K CA -0.610 55.911 56.287 0.390 0.000 0.811 1156 K CB 1.384 34.022 32.500 0.230 0.000 1.120 1156 K HN 0.762 nan 8.250 nan 0.000 0.428 1157 T N -0.237 114.514 114.554 0.328 0.000 2.912 1157 T HA 0.584 4.934 4.350 0.000 0.000 0.288 1157 T C -0.772 174.058 174.700 0.216 0.000 1.030 1157 T CA -0.870 61.417 62.100 0.312 0.000 1.020 1157 T CB 1.547 70.594 68.868 0.297 0.000 1.056 1157 T HN 0.597 nan 8.240 nan 0.000 0.480 1158 D N 0.209 120.740 120.400 0.218 0.000 2.531 1158 D HA 0.486 5.126 4.640 0.000 0.000 0.244 1158 D C -2.524 173.741 176.300 -0.058 0.000 1.090 1158 D CA -2.349 51.694 54.000 0.070 0.000 0.989 1158 D CB 0.723 41.654 40.800 0.218 0.000 1.433 1158 D HN 0.210 nan 8.370 nan 0.000 0.492 1159 P HA 0.025 nan 4.420 nan 0.000 0.231 1159 P C 0.790 178.030 177.300 -0.099 0.000 1.158 1159 P CA 1.273 64.202 63.100 -0.284 0.000 0.763 1159 P CB 0.074 31.451 31.700 -0.538 0.000 0.805 1160 A N -0.861 121.976 122.820 0.027 0.000 2.021 1160 A HA 0.409 4.729 4.320 0.000 0.000 0.216 1160 A C 1.775 179.466 177.584 0.178 0.000 1.163 1160 A CA 1.168 53.340 52.037 0.225 0.000 0.676 1160 A CB -0.878 18.385 19.000 0.438 0.000 0.818 1160 A HN 0.251 nan 8.150 nan 0.000 0.453 1161 G N -2.870 106.040 108.800 0.184 0.000 2.175 1161 G HA2 -0.225 3.735 3.960 0.000 0.000 0.182 1161 G HA3 -0.225 3.735 3.960 0.000 0.000 0.182 1161 G C -0.024 175.021 174.900 0.243 0.000 1.003 1161 G CA 0.077 45.269 45.100 0.154 0.000 0.666 1161 G HN 0.743 nan 8.290 nan 0.000 0.506 1162 Y N 1.194 121.599 120.300 0.175 0.000 2.299 1162 Y HA 0.644 5.194 4.550 -0.000 0.000 0.326 1162 Y C 0.016 176.085 175.900 0.283 0.000 1.164 1162 Y CA -0.855 57.362 58.100 0.194 0.000 1.234 1162 Y CB 0.773 39.337 38.460 0.173 0.000 1.219 1162 Y HN 0.613 nan 8.280 nan 0.000 0.497 1163 Y N 4.063 124.059 120.300 -0.507 0.000 2.544 1163 Y HA 0.761 5.311 4.550 0.000 0.000 0.342 1163 Y C -2.248 173.301 175.900 -0.585 0.000 1.062 1163 Y CA -1.356 56.563 58.100 -0.302 0.000 1.023 1163 Y CB 1.182 39.619 38.460 -0.037 0.000 1.308 1163 Y HN 0.665 nan 8.280 nan 0.000 0.457 1164 V N 1.856 121.497 119.914 -0.455 0.000 3.264 1164 V HA 0.825 4.945 4.120 0.000 0.000 0.294 1164 V C -0.601 175.198 176.094 -0.492 0.000 1.429 1164 V CA -0.287 61.652 62.300 -0.602 0.000 1.053 1164 V CB 2.366 33.806 31.823 -0.639 0.000 1.128 1164 V HN 1.354 nan 8.190 nan 0.000 0.452 1165 G N 1.717 110.093 108.800 -0.707 0.000 2.356 1165 G HA2 0.646 4.606 3.960 0.000 0.000 0.322 1165 G HA3 0.646 4.606 3.960 0.000 0.000 0.322 1165 G C -1.668 172.828 174.900 -0.672 0.000 1.125 1165 G CA -0.231 44.276 45.100 -0.989 0.000 0.885 1165 G HN 0.555 nan 8.290 nan 0.000 0.467 1166 Y N 0.696 120.816 120.300 -0.299 0.000 2.446 1166 Y HA 0.333 4.883 4.550 -0.000 0.000 0.338 1166 Y C 1.554 177.394 175.900 -0.101 0.000 1.055 1166 Y CA -0.958 57.069 58.100 -0.123 0.000 1.101 1166 Y CB 2.578 41.020 38.460 -0.030 0.000 1.221 1166 Y HN 0.520 nan 8.280 nan 0.000 0.460 1167 K N 1.775 122.214 120.400 0.065 0.000 1.991 1167 K HA 0.050 4.370 4.320 0.000 0.000 0.212 1167 K C 0.314 176.979 176.600 0.107 0.000 1.049 1167 K CA 1.544 57.822 56.287 -0.014 0.000 0.932 1167 K CB -0.035 32.371 32.500 -0.157 0.000 0.717 1167 K HN 0.678 nan 8.250 nan 0.000 0.441 1168 A N -0.130 122.836 122.820 0.243 0.000 2.569 1168 A HA 0.620 4.940 4.320 0.000 0.000 0.290 1168 A C -0.865 176.825 177.584 0.178 0.000 1.136 1168 A CA -0.515 51.676 52.037 0.256 0.000 0.710 1168 A CB 2.232 21.465 19.000 0.388 0.000 1.303 1168 A HN 0.034 nan 8.150 nan 0.000 0.413 1169 T N -1.441 113.143 114.554 0.049 0.000 2.792 1169 T HA 0.743 5.093 4.350 0.000 0.000 0.303 1169 T C -1.322 173.331 174.700 -0.080 0.000 1.310 1169 T CA 0.391 62.421 62.100 -0.116 0.000 1.007 1169 T CB 1.566 70.118 68.868 -0.527 0.000 1.335 1169 T HN 2.205 nan 8.240 nan 0.000 0.504 1170 A N 1.236 123.997 122.820 -0.099 0.000 2.556 1170 A HA 0.945 5.265 4.320 0.000 0.000 0.294 1170 A C -0.869 176.675 177.584 -0.067 0.000 1.091 1170 A CA -0.684 51.318 52.037 -0.058 0.000 0.704 1170 A CB 1.797 20.787 19.000 -0.017 0.000 1.300 1170 A HN 0.971 nan 8.150 nan 0.000 0.406 1171 T N -0.812 113.716 114.554 -0.043 0.000 2.932 1171 T HA 0.855 5.205 4.350 0.000 0.000 0.318 1171 T C 0.104 174.794 174.700 -0.016 0.000 1.265 1171 T CA -0.041 62.043 62.100 -0.026 0.000 1.036 1171 T CB 1.297 70.145 68.868 -0.034 0.000 1.209 1171 T HN 2.671 nan 8.240 nan 0.000 0.484 1172 G N 1.896 110.698 108.800 0.002 0.000 2.352 1172 G HA2 0.078 4.038 3.960 0.000 0.000 0.324 1172 G HA3 0.078 4.038 3.960 0.000 0.000 0.324 1172 G C -2.625 172.279 174.900 0.007 0.000 1.249 1172 G CA -0.273 44.825 45.100 -0.003 0.000 1.053 1172 G HN 0.622 nan 8.290 nan 0.000 0.492 1173 P HA 0.011 nan 4.420 nan 0.000 0.211 1173 P C 1.230 178.535 177.300 0.009 0.000 1.179 1173 P CA 1.759 64.863 63.100 0.007 0.000 0.910 1173 P CB 0.005 31.705 31.700 0.000 0.000 0.785 1174 K N 0.214 120.619 120.400 0.008 0.000 2.911 1174 K HA 0.038 4.358 4.320 0.000 0.000 0.239 1174 K C 1.613 178.220 176.600 0.011 0.000 1.090 1174 K CA -0.001 56.293 56.287 0.011 0.000 1.225 1174 K CB -0.988 31.520 32.500 0.014 0.000 1.087 1174 K HN 0.088 nan 8.250 nan 0.000 0.464 1175 Q N 0.494 120.300 119.800 0.010 0.000 2.112 1175 Q HA -0.299 4.041 4.340 0.000 0.000 0.206 1175 Q C 1.390 177.397 176.000 0.011 0.000 0.987 1175 Q CA 1.892 57.700 55.803 0.008 0.000 0.858 1175 Q CB 0.252 28.996 28.738 0.011 0.000 0.905 1175 Q HN 0.397 nan 8.270 nan 0.000 0.420 1176 Q N 0.091 119.898 119.800 0.012 0.000 2.331 1176 Q HA -0.056 4.284 4.340 0.000 0.000 0.203 1176 Q C 1.460 177.468 176.000 0.014 0.000 0.944 1176 Q CA 1.193 57.004 55.803 0.014 0.000 0.892 1176 Q CB 0.270 29.015 28.738 0.012 0.000 0.983 1176 Q HN 0.421 nan 8.270 nan 0.000 0.482 1177 E N -0.378 119.829 120.200 0.012 0.000 2.072 1177 E HA -0.087 4.263 4.350 0.000 0.000 0.190 1177 E C 1.601 178.209 176.600 0.013 0.000 0.982 1177 E CA 1.282 57.689 56.400 0.011 0.000 0.803 1177 E CB 0.011 29.715 29.700 0.008 0.000 0.755 1177 E HN 0.402 nan 8.360 nan 0.000 0.453 1178 I N 0.303 120.882 120.570 0.016 0.000 2.252 1178 I HA -0.233 3.937 4.170 0.000 0.000 0.245 1178 I C 2.201 178.327 176.117 0.016 0.000 1.102 1178 I CA 1.043 62.353 61.300 0.017 0.000 1.385 1178 I CB -0.410 37.601 38.000 0.018 0.000 1.064 1178 I HN 0.114 nan 8.210 nan 0.000 0.414 1179 T N 0.407 114.973 114.554 0.019 0.000 2.684 1179 T HA -0.167 4.183 4.350 0.000 0.000 0.267 1179 T C 1.841 176.560 174.700 0.032 0.000 1.036 1179 T CA 2.171 64.288 62.100 0.030 0.000 1.148 1179 T CB -0.321 68.568 68.868 0.034 0.000 0.863 1179 T HN 0.385 nan 8.240 nan 0.000 0.436 1180 T N 2.277 116.847 114.554 0.026 0.000 2.962 1180 T HA -0.070 4.280 4.350 0.000 0.000 0.270 1180 T C 1.902 176.613 174.700 0.020 0.000 1.088 1180 T CA 0.668 62.784 62.100 0.026 0.000 1.127 1180 T CB -0.269 68.612 68.868 0.021 0.000 0.883 1180 T HN 0.369 nan 8.240 nan 0.000 0.493 1181 N N 1.472 120.180 118.700 0.013 0.000 2.142 1181 N HA -0.029 4.711 4.740 0.000 0.000 0.186 1181 N C 1.802 177.292 175.510 -0.035 0.000 1.023 1181 N CA 1.028 54.084 53.050 0.011 0.000 0.852 1181 N CB -0.252 38.248 38.487 0.023 0.000 0.998 1181 N HN 0.369 nan 8.380 nan 0.000 0.424 1182 L N 1.105 122.291 121.223 -0.062 0.000 2.027 1182 L HA -0.077 4.263 4.340 0.000 0.000 0.206 1182 L C 2.381 179.182 176.870 -0.115 0.000 1.074 1182 L CA 1.099 55.845 54.840 -0.157 0.000 0.745 1182 L CB -0.536 41.489 42.059 -0.056 0.000 0.898 1182 L HN 0.137 nan 8.230 nan 0.000 0.433 1183 E N 0.517 120.728 120.200 0.018 0.000 2.147 1183 E HA -0.255 4.095 4.350 0.000 0.000 0.199 1183 E C 1.351 177.982 176.600 0.052 0.000 1.005 1183 E CA 1.654 58.099 56.400 0.076 0.000 0.810 1183 E CB -0.387 29.359 29.700 0.076 0.000 0.736 1183 E HN 0.598 nan 8.360 nan 0.000 0.460 1184 N N -0.398 118.317 118.700 0.025 0.000 2.434 1184 N HA -0.059 4.681 4.740 0.000 0.000 0.196 1184 N C 1.020 176.555 175.510 0.040 0.000 1.183 1184 N CA 0.008 53.079 53.050 0.035 0.000 0.849 1184 N CB 0.247 38.758 38.487 0.040 0.000 0.992 1184 N HN 0.159 nan 8.380 nan 0.000 0.460 1185 H N -1.093 117.883 119.070 -0.157 0.000 3.233 1185 H HA 0.152 4.708 4.556 -0.000 0.000 0.263 1185 H C -0.009 175.178 175.328 -0.236 0.000 1.168 1185 H CA 0.022 55.931 56.048 -0.230 0.000 1.159 1185 H CB 0.536 30.044 29.762 -0.423 0.000 1.593 1185 H HN 0.137 nan 8.280 nan 0.000 0.580 1186 F N 0.320 120.296 119.950 0.044 0.000 2.728 1186 F HA 0.276 4.803 4.527 0.000 0.000 0.314 1186 F C 2.092 177.879 175.800 -0.023 0.000 1.094 1186 F CA -0.133 57.865 58.000 -0.004 0.000 1.217 1186 F CB 0.361 39.381 39.000 0.034 0.000 1.056 1186 F HN -0.003 nan 8.300 nan 0.000 0.577 1187 K N 0.788 121.270 120.400 0.137 0.000 2.243 1187 K HA -0.078 4.242 4.320 0.000 0.000 0.201 1187 K C 2.016 178.632 176.600 0.027 0.000 1.051 1187 K CA 0.941 57.271 56.287 0.070 0.000 0.970 1187 K CB 0.305 32.836 32.500 0.051 0.000 0.755 1187 K HN 0.155 nan 8.250 nan 0.000 0.465 1188 K N -0.126 120.266 120.400 -0.013 0.000 2.276 1188 K HA 0.008 4.328 4.320 0.000 0.000 0.198 1188 K C 1.577 178.127 176.600 -0.084 0.000 1.052 1188 K CA 0.951 57.201 56.287 -0.063 0.000 0.984 1188 K CB 0.310 32.746 32.500 -0.107 0.000 0.836 1188 K HN 0.100 nan 8.250 nan 0.000 0.490 1189 S N 0.108 115.755 115.700 -0.087 0.000 2.540 1189 S HA 0.138 4.608 4.470 0.000 0.000 0.218 1189 S C 0.067 174.655 174.600 -0.020 0.000 0.977 1189 S CA -0.304 57.860 58.200 -0.060 0.000 0.918 1189 S CB -0.018 63.140 63.200 -0.070 0.000 0.806 1189 S HN 0.233 nan 8.310 nan 0.000 0.496 1190 K N 1.351 121.759 120.400 0.013 0.000 3.003 1190 K HA -0.184 4.136 4.320 0.000 0.000 0.257 1190 K C 0.304 176.876 176.600 -0.046 0.000 0.958 1190 K CA 1.159 57.445 56.287 -0.001 0.000 0.707 1190 K CB -2.050 30.444 32.500 -0.010 0.000 1.279 1190 K HN 0.834 nan 8.250 nan 0.000 0.479 1191 I N -3.969 116.547 120.570 -0.089 0.000 3.660 1191 I HA 0.364 4.534 4.170 0.000 0.000 0.287 1191 I C 0.384 176.309 176.117 -0.321 0.000 1.142 1191 I CA -0.744 60.438 61.300 -0.197 0.000 1.121 1191 I CB 1.257 39.069 38.000 -0.315 0.000 1.373 1191 I HN -0.108 nan 8.210 nan 0.000 0.473 1192 D N -1.023 119.180 120.400 -0.328 0.000 2.479 1192 D HA 0.203 4.843 4.640 0.000 0.000 0.218 1192 D C -0.074 176.035 176.300 -0.317 0.000 1.177 1192 D CA 0.111 53.911 54.000 -0.333 0.000 0.830 1192 D CB -0.369 40.367 40.800 -0.107 0.000 1.014 1192 D HN 0.904 nan 8.370 nan 0.000 0.503 1193 H N -2.588 116.231 119.070 -0.417 0.000 2.950 1193 H HA 0.541 5.097 4.556 0.000 0.000 0.272 1193 H C -1.356 173.958 175.328 -0.023 0.000 1.495 1193 H CA -1.154 54.760 56.048 -0.223 0.000 1.183 1193 H CB 0.440 30.140 29.762 -0.104 0.000 1.867 1193 H HN -0.230 nan 8.280 nan 0.000 0.597 1194 I N 2.153 122.807 120.570 0.140 0.000 2.337 1194 I HA 0.149 4.319 4.170 0.000 0.000 0.285 1194 I C 0.183 176.351 176.117 0.086 0.000 1.041 1194 I CA -0.236 61.067 61.300 0.005 0.000 1.199 1194 I CB 0.356 38.211 38.000 -0.242 0.000 1.370 1194 I HN 0.702 nan 8.210 nan 0.000 0.470 1195 N N 5.392 124.124 118.700 0.053 0.000 2.892 1195 N HA 0.009 4.749 4.740 0.000 0.000 0.300 1195 N C -0.287 175.268 175.510 0.074 0.000 1.211 1195 N CA 0.293 53.406 53.050 0.106 0.000 1.158 1195 N CB 0.313 38.834 38.487 0.057 0.000 1.455 1195 N HN 0.521 nan 8.380 nan 0.000 0.524 1196 E N 0.446 120.689 120.200 0.072 0.000 2.293 1196 E HA 0.205 4.555 4.350 0.000 0.000 0.270 1196 E C -0.119 176.518 176.600 0.062 0.000 0.879 1196 E CA -0.511 55.922 56.400 0.055 0.000 0.756 1196 E CB 1.451 31.176 29.700 0.041 0.000 1.208 1196 E HN 0.168 nan 8.360 nan 0.000 0.428 1197 E N 0.536 120.765 120.200 0.049 0.000 2.030 1197 E HA 0.034 4.384 4.350 0.000 0.000 0.189 1197 E C 0.062 176.699 176.600 0.062 0.000 0.974 1197 E CA 0.789 57.221 56.400 0.053 0.000 0.807 1197 E CB -0.007 29.716 29.700 0.039 0.000 0.771 1197 E HN 0.467 nan 8.360 nan 0.000 0.451 1198 S N 1.762 117.469 115.700 0.012 0.000 2.549 1198 S HA -0.012 4.458 4.470 0.000 0.000 0.279 1198 S C 1.116 175.691 174.600 -0.041 0.000 1.321 1198 S CA -0.658 57.508 58.200 -0.056 0.000 1.054 1198 S CB 0.278 63.368 63.200 -0.184 0.000 0.899 1198 S HN 0.497 nan 8.310 nan 0.000 0.497 1199 W N 2.488 123.832 121.300 0.073 0.000 2.392 1199 W HA -0.076 4.585 4.660 0.000 0.000 0.279 1199 W C 0.861 177.426 176.519 0.078 0.000 1.225 1199 W CA 0.937 58.327 57.345 0.076 0.000 1.233 1199 W CB -1.231 28.287 29.460 0.097 0.000 1.122 1199 W HN 0.707 nan 8.180 nan 0.000 0.561 1200 E N 1.281 121.021 120.200 -0.765 0.000 2.070 1200 E HA -0.213 4.137 4.350 0.000 0.000 0.197 1200 E C 2.184 178.697 176.600 -0.146 0.000 1.004 1200 E CA 2.185 58.208 56.400 -0.629 0.000 0.805 1200 E CB -0.214 29.019 29.700 -0.778 0.000 0.744 1200 E HN -0.009 nan 8.360 nan 0.000 0.451 1201 K N 0.006 120.349 120.400 -0.096 0.000 2.288 1201 K HA -0.016 4.304 4.320 0.000 0.000 0.201 1201 K C 1.881 178.548 176.600 0.111 0.000 1.048 1201 K CA 0.534 56.832 56.287 0.018 0.000 0.956 1201 K CB 0.153 32.661 32.500 0.014 0.000 0.746 1201 K HN 0.108 nan 8.250 nan 0.000 0.461 1202 V N 0.497 120.484 119.914 0.122 0.000 2.951 1202 V HA -0.097 4.023 4.120 0.000 0.000 0.255 1202 V C 2.246 178.480 176.094 0.233 0.000 1.088 1202 V CA 0.764 63.157 62.300 0.155 0.000 1.109 1202 V CB 0.021 31.927 31.823 0.139 0.000 0.724 1202 V HN -0.076 nan 8.190 nan 0.000 0.471 1203 V N 0.174 120.230 119.914 0.236 0.000 2.407 1203 V HA -0.165 3.955 4.120 0.000 0.000 0.245 1203 V C 2.384 178.589 176.094 0.185 0.000 1.041 1203 V CA 1.680 64.117 62.300 0.228 0.000 1.040 1203 V CB -0.428 31.569 31.823 0.289 0.000 0.671 1203 V HN 0.589 nan 8.190 nan 0.000 0.455 1204 E N -0.181 120.114 120.200 0.157 0.000 2.058 1204 E HA -0.268 4.082 4.350 0.000 0.000 0.194 1204 E C 2.050 178.748 176.600 0.164 0.000 0.997 1204 E CA 1.730 58.205 56.400 0.125 0.000 0.801 1204 E CB -0.296 29.455 29.700 0.085 0.000 0.746 1204 E HN 0.604 nan 8.360 nan 0.000 0.450 1205 F N 1.568 121.559 119.950 0.068 0.000 2.171 1205 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 1205 F C 2.145 178.008 175.800 0.106 0.000 1.090 1205 F CA 1.405 59.462 58.000 0.095 0.000 1.293 1205 F CB -0.292 38.767 39.000 0.098 0.000 1.013 1205 F HN -0.056 nan 8.300 nan 0.000 0.486 1206 A N 0.412 123.474 122.820 0.404 0.000 1.968 1206 A HA -0.052 4.268 4.320 0.000 0.000 0.217 1206 A C 2.301 179.934 177.584 0.083 0.000 1.169 1206 A CA 1.632 53.824 52.037 0.258 0.000 0.638 1206 A CB -1.029 18.110 19.000 0.231 0.000 0.812 1206 A HN 0.504 nan 8.150 nan 0.000 0.446 1207 I N -0.969 119.640 120.570 0.066 0.000 2.286 1207 I HA -0.166 4.004 4.170 0.000 0.000 0.245 1207 I C 2.587 178.720 176.117 0.027 0.000 1.104 1207 I CA 1.447 62.768 61.300 0.036 0.000 1.397 1207 I CB -0.610 37.418 38.000 0.046 0.000 1.072 1207 I HN 0.215 nan 8.210 nan 0.000 0.417 1208 T N -0.349 114.175 114.554 -0.050 0.000 2.580 1208 T HA -0.238 4.112 4.350 0.000 0.000 0.265 1208 T C 1.768 176.309 174.700 -0.266 0.000 1.063 1208 T CA 1.448 63.444 62.100 -0.173 0.000 1.170 1208 T CB -0.495 68.205 68.868 -0.280 0.000 0.863 1208 T HN 0.357 nan 8.240 nan 0.000 0.418 1209 H N -0.066 118.783 119.070 -0.369 0.000 2.568 1209 H HA 0.122 4.678 4.556 0.000 0.000 0.281 1209 H C 1.997 177.228 175.328 -0.160 0.000 1.028 1209 H CA 0.647 56.478 56.048 -0.362 0.000 1.199 1209 H CB -0.076 29.316 29.762 -0.617 0.000 1.352 1209 H HN 0.322 nan 8.280 nan 0.000 0.605 1210 M N -0.255 119.351 119.600 0.010 0.000 2.552 1210 M HA 0.002 4.482 4.480 0.000 0.000 0.264 1210 M C 1.938 178.331 176.300 0.155 0.000 1.159 1210 M CA 0.476 55.831 55.300 0.091 0.000 1.176 1210 M CB 0.379 33.045 32.600 0.110 0.000 1.327 1210 M HN 0.089 nan 8.290 nan 0.000 0.481 1211 I N 0.896 121.565 120.570 0.165 0.000 2.127 1211 I HA -0.360 3.810 4.170 0.000 0.000 0.241 1211 I C 1.661 177.743 176.117 -0.059 0.000 1.075 1211 I CA 1.450 62.769 61.300 0.030 0.000 1.334 1211 I CB -0.786 37.208 38.000 -0.010 0.000 1.040 1211 I HN 0.272 nan 8.210 nan 0.000 0.405 1212 D N 1.145 121.491 120.400 -0.089 0.000 2.133 1212 D HA -0.192 4.448 4.640 0.000 0.000 0.195 1212 D C 2.126 178.388 176.300 -0.063 0.000 0.997 1212 D CA 1.821 55.755 54.000 -0.110 0.000 0.840 1212 D CB -0.170 40.521 40.800 -0.183 0.000 0.947 1212 D HN 0.408 nan 8.370 nan 0.000 0.452 1213 A N -0.417 122.384 122.820 -0.031 0.000 2.072 1213 A HA 0.094 4.414 4.320 0.000 0.000 0.216 1213 A C 2.105 179.687 177.584 -0.003 0.000 1.156 1213 A CA 0.376 52.408 52.037 -0.008 0.000 0.701 1213 A CB -0.098 18.909 19.000 0.011 0.000 0.816 1213 A HN 0.201 nan 8.150 nan 0.000 0.458 1214 L N -1.787 119.435 121.223 -0.002 0.000 2.638 1214 L HA 0.229 4.569 4.340 0.000 0.000 0.232 1214 L C 1.574 178.405 176.870 -0.065 0.000 1.099 1214 L CA 0.548 55.381 54.840 -0.010 0.000 0.883 1214 L CB -0.035 42.049 42.059 0.042 0.000 1.136 1214 L HN 0.514 nan 8.230 nan 0.000 0.492 1215 G N 2.027 110.774 108.800 -0.088 0.000 2.225 1215 G HA2 -0.283 3.677 3.960 0.000 0.000 0.267 1215 G HA3 -0.283 3.677 3.960 0.000 0.000 0.267 1215 G C 0.274 175.085 174.900 -0.149 0.000 1.024 1215 G CA 0.695 45.733 45.100 -0.104 0.000 0.784 1215 G HN 0.441 nan 8.290 nan 0.000 0.507 1216 T N -3.148 111.259 114.554 -0.245 0.000 2.903 1216 T HA 0.698 5.048 4.350 0.000 0.000 0.299 1216 T C -0.560 173.808 174.700 -0.552 0.000 1.093 1216 T CA -0.983 60.917 62.100 -0.334 0.000 1.002 1216 T CB 2.857 71.528 68.868 -0.330 0.000 1.127 1216 T HN 0.083 nan 8.240 nan 0.000 0.488 1217 E N 0.748 120.689 120.200 -0.432 0.000 2.345 1217 E HA 0.535 4.885 4.350 0.000 0.000 0.259 1217 E C -1.009 175.266 176.600 -0.541 0.000 1.117 1217 E CA -0.386 55.775 56.400 -0.398 0.000 0.913 1217 E CB 0.749 30.345 29.700 -0.173 0.000 1.057 1217 E HN 0.584 nan 8.360 nan 0.000 0.432 1218 F N -0.059 119.881 119.950 -0.017 0.000 2.546 1218 F HA 0.250 4.777 4.527 0.000 0.000 0.320 1218 F C 0.792 176.589 175.800 -0.005 0.000 1.076 1218 F CA -0.746 57.248 58.000 -0.010 0.000 0.928 1218 F CB 1.574 40.570 39.000 -0.007 0.000 1.189 1218 F HN 0.239 nan 8.300 nan 0.000 0.465 1219 S N 1.099 116.917 115.700 0.198 0.000 2.718 1219 S HA 0.336 4.806 4.470 0.000 0.000 0.300 1219 S C 0.856 175.515 174.600 0.099 0.000 1.117 1219 S CA -0.800 57.468 58.200 0.113 0.000 1.002 1219 S CB 1.471 64.714 63.200 0.070 0.000 1.092 1219 S HN 0.780 nan 8.310 nan 0.000 0.542 1220 K N 0.434 120.873 120.400 0.065 0.000 2.444 1220 K HA -0.160 4.160 4.320 0.000 0.000 0.200 1220 K C 0.360 176.983 176.600 0.038 0.000 1.045 1220 K CA 1.732 58.047 56.287 0.047 0.000 0.934 1220 K CB -0.584 31.939 32.500 0.038 0.000 0.756 1220 K HN 0.442 nan 8.250 nan 0.000 0.477 1221 N N 0.581 119.310 118.700 0.047 0.000 2.254 1221 N HA 0.012 4.752 4.740 0.000 0.000 0.190 1221 N C 0.026 175.562 175.510 0.044 0.000 1.107 1221 N CA 0.399 53.473 53.050 0.039 0.000 0.869 1221 N CB 0.663 39.173 38.487 0.038 0.000 0.983 1221 N HN 0.237 nan 8.380 nan 0.000 0.487 1222 D N -0.336 120.104 120.400 0.067 0.000 2.369 1222 D HA 0.179 4.819 4.640 0.000 0.000 0.211 1222 D C 0.015 176.301 176.300 -0.024 0.000 1.077 1222 D CA 0.190 54.241 54.000 0.085 0.000 0.842 1222 D CB 1.393 42.336 40.800 0.238 0.000 0.947 1222 D HN 0.167 nan 8.370 nan 0.000 0.509 1223 L N 0.462 121.643 121.223 -0.069 0.000 2.354 1223 L HA 0.453 4.793 4.340 0.000 0.000 0.264 1223 L C -0.285 176.537 176.870 -0.080 0.000 1.008 1223 L CA -0.726 54.022 54.840 -0.155 0.000 0.819 1223 L CB 3.056 44.983 42.059 -0.218 0.000 1.339 1223 L HN -0.273 nan 8.230 nan 0.000 0.420 1224 E N 0.956 121.104 120.200 -0.087 0.000 2.224 1224 E HA 0.579 4.929 4.350 0.000 0.000 0.265 1224 E C -1.755 174.808 176.600 -0.062 0.000 0.878 1224 E CA -0.542 55.825 56.400 -0.056 0.000 0.759 1224 E CB 2.538 32.215 29.700 -0.039 0.000 1.164 1224 E HN 0.249 nan 8.360 nan 0.000 0.414 1225 V N 2.768 122.649 119.914 -0.055 0.000 2.540 1225 V HA 0.715 4.835 4.120 0.000 0.000 0.302 1225 V C 0.226 176.247 176.094 -0.122 0.000 1.035 1225 V CA -0.610 61.654 62.300 -0.061 0.000 0.873 1225 V CB 1.886 33.696 31.823 -0.023 0.000 0.992 1225 V HN 0.742 nan 8.190 nan 0.000 0.428 1226 G N 2.660 111.377 108.800 -0.137 0.000 2.495 1226 G HA2 0.692 4.652 3.960 0.000 0.000 0.318 1226 G HA3 0.692 4.652 3.960 0.000 0.000 0.318 1226 G C -1.590 173.080 174.900 -0.384 0.000 1.257 1226 G CA -0.557 44.371 45.100 -0.287 0.000 0.962 1226 G HN 0.558 nan 8.290 nan 0.000 0.483 1227 V N 0.442 119.822 119.914 -0.889 0.000 2.841 1227 V HA 0.791 4.911 4.120 0.000 0.000 0.310 1227 V C -0.238 175.318 176.094 -0.896 0.000 1.090 1227 V CA -0.734 61.059 62.300 -0.845 0.000 0.930 1227 V CB 2.007 33.107 31.823 -1.206 0.000 1.014 1227 V HN 1.216 nan 8.190 nan 0.000 0.425 1228 A N 2.820 125.468 122.820 -0.286 0.000 2.311 1228 A HA 0.841 5.161 4.320 0.000 0.000 0.306 1228 A C -0.004 177.567 177.584 -0.021 0.000 1.189 1228 A CA -0.220 51.805 52.037 -0.020 0.000 0.791 1228 A CB 1.215 20.352 19.000 0.229 0.000 1.172 1228 A HN 0.944 nan 8.150 nan 0.000 0.481 1229 T N -0.405 114.163 114.554 0.025 0.000 2.922 1229 T HA 0.620 4.970 4.350 0.000 0.000 0.281 1229 T C 0.083 174.845 174.700 0.103 0.000 1.005 1229 T CA -0.925 61.228 62.100 0.088 0.000 0.982 1229 T CB 0.678 69.623 68.868 0.128 0.000 1.158 1229 T HN 0.754 nan 8.240 nan 0.000 0.566 1230 K N 0.661 121.118 120.400 0.095 0.000 2.448 1230 K HA 0.235 4.555 4.320 0.000 0.000 0.278 1230 K C -0.534 176.119 176.600 0.089 0.000 1.009 1230 K CA -0.128 56.209 56.287 0.083 0.000 0.995 1230 K CB 0.014 32.555 32.500 0.068 0.000 0.917 1230 K HN 0.626 nan 8.250 nan 0.000 0.481 1231 D N -0.137 120.315 120.400 0.087 0.000 2.792 1231 D HA -0.166 4.474 4.640 0.000 0.000 0.192 1231 D C -0.667 175.694 176.300 0.103 0.000 1.007 1231 D CA 1.542 55.593 54.000 0.084 0.000 1.020 1231 D CB -0.582 40.258 40.800 0.067 0.000 1.089 1231 D HN 0.771 nan 8.370 nan 0.000 0.438 1232 K N -0.653 119.829 120.400 0.137 0.000 2.546 1232 K HA 0.502 4.822 4.320 0.000 0.000 0.264 1232 K C -1.807 174.947 176.600 0.257 0.000 0.937 1232 K CA -0.706 55.697 56.287 0.193 0.000 0.833 1232 K CB 1.896 34.508 32.500 0.186 0.000 1.378 1232 K HN -0.073 nan 8.250 nan 0.000 0.432 1233 F N 5.412 125.422 119.950 0.101 0.000 2.507 1233 F HA 0.592 5.119 4.527 0.000 0.000 0.328 1233 F C -1.565 174.269 175.800 0.058 0.000 1.136 1233 F CA -0.618 57.371 58.000 -0.017 0.000 0.930 1233 F CB 0.767 39.743 39.000 -0.038 0.000 1.166 1233 F HN 0.470 nan 8.300 nan 0.000 0.436 1234 F N 1.813 121.294 119.950 -0.782 0.000 2.650 1234 F HA 0.863 5.390 4.527 -0.000 0.000 0.320 1234 F C -0.860 174.498 175.800 -0.737 0.000 1.091 1234 F CA -1.028 56.623 58.000 -0.582 0.000 0.962 1234 F CB 1.205 39.992 39.000 -0.356 0.000 1.363 1234 F HN 0.454 nan 8.300 nan 0.000 0.482 1235 T N -0.263 114.144 114.554 -0.245 0.000 2.885 1235 T HA 0.699 5.049 4.350 0.000 0.000 0.285 1235 T C -0.702 173.984 174.700 -0.024 0.000 1.019 1235 T CA -0.830 61.129 62.100 -0.237 0.000 1.010 1235 T CB 1.445 70.221 68.868 -0.153 0.000 1.022 1235 T HN 0.796 nan 8.240 nan 0.000 0.466 1236 L N 3.059 124.261 121.223 -0.034 0.000 2.371 1236 L HA 0.407 4.747 4.340 0.000 0.000 0.272 1236 L C 1.293 178.183 176.870 0.033 0.000 1.124 1236 L CA -0.752 54.120 54.840 0.054 0.000 0.816 1236 L CB 1.076 43.184 42.059 0.082 0.000 1.129 1236 L HN 0.995 nan 8.230 nan 0.000 0.448 1237 S N 1.745 117.475 115.700 0.049 0.000 2.661 1237 S HA 0.368 4.838 4.470 0.000 0.000 0.265 1237 S C 1.203 175.822 174.600 0.031 0.000 1.225 1237 S CA -0.205 58.013 58.200 0.030 0.000 0.986 1237 S CB 1.283 64.501 63.200 0.031 0.000 1.008 1237 S HN 0.695 nan 8.310 nan 0.000 0.565 1238 A N 0.963 123.796 122.820 0.022 0.000 1.869 1238 A HA -0.180 4.140 4.320 0.000 0.000 0.218 1238 A C 2.152 179.755 177.584 0.032 0.000 1.203 1238 A CA 1.921 53.971 52.037 0.023 0.000 0.638 1238 A CB -1.174 17.837 19.000 0.019 0.000 0.831 1238 A HN 0.839 nan 8.150 nan 0.000 0.450 1239 E N -0.236 119.985 120.200 0.034 0.000 2.107 1239 E HA -0.115 4.235 4.350 0.000 0.000 0.191 1239 E C 1.695 178.327 176.600 0.054 0.000 0.982 1239 E CA 1.047 57.470 56.400 0.038 0.000 0.809 1239 E CB -0.719 29.000 29.700 0.032 0.000 0.756 1239 E HN 0.779 nan 8.360 nan 0.000 0.459 1240 N N 0.226 118.968 118.700 0.070 0.000 2.430 1240 N HA -0.086 4.654 4.740 0.000 0.000 0.186 1240 N C 1.667 177.248 175.510 0.117 0.000 1.032 1240 N CA 0.474 53.590 53.050 0.110 0.000 0.893 1240 N CB 0.048 38.623 38.487 0.147 0.000 0.957 1240 N HN 0.145 nan 8.380 nan 0.000 0.442 1241 I N -0.333 120.287 120.570 0.084 0.000 2.556 1241 I HA -0.102 4.068 4.170 0.000 0.000 0.251 1241 I C 2.262 178.414 176.117 0.059 0.000 1.105 1241 I CA 0.449 61.793 61.300 0.073 0.000 1.436 1241 I CB -0.114 37.915 38.000 0.048 0.000 1.139 1241 I HN 0.033 nan 8.210 nan 0.000 0.438 1242 E N 1.809 122.038 120.200 0.049 0.000 2.147 1242 E HA -0.293 4.057 4.350 0.000 0.000 0.199 1242 E C 1.893 178.516 176.600 0.038 0.000 1.005 1242 E CA 1.819 58.244 56.400 0.042 0.000 0.810 1242 E CB -0.051 29.669 29.700 0.035 0.000 0.736 1242 E HN 0.413 nan 8.360 nan 0.000 0.460 1243 E N -0.642 119.582 120.200 0.041 0.000 2.077 1243 E HA -0.201 4.149 4.350 0.000 0.000 0.193 1243 E C 2.255 178.871 176.600 0.026 0.000 0.989 1243 E CA 1.008 57.426 56.400 0.030 0.000 0.800 1243 E CB -0.064 29.655 29.700 0.032 0.000 0.746 1243 E HN 0.044 nan 8.360 nan 0.000 0.452 1244 R N 0.219 120.745 120.500 0.042 0.000 2.115 1244 R HA -0.072 4.268 4.340 0.000 0.000 0.230 1244 R C 1.980 178.304 176.300 0.040 0.000 1.111 1244 R CA 0.642 56.767 56.100 0.042 0.000 0.976 1244 R CB -0.222 30.122 30.300 0.074 0.000 0.870 1244 R HN 0.087 nan 8.270 nan 0.000 0.445 1245 L N -0.691 120.558 121.223 0.044 0.000 2.095 1245 L HA -0.027 4.313 4.340 0.000 0.000 0.204 1245 L C 2.078 178.966 176.870 0.030 0.000 1.080 1245 L CA 1.215 56.082 54.840 0.045 0.000 0.759 1245 L CB -0.799 41.294 42.059 0.056 0.000 0.914 1245 L HN -0.038 nan 8.230 nan 0.000 0.439 1246 V N -0.055 119.874 119.914 0.025 0.000 2.392 1246 V HA -0.306 3.814 4.120 0.000 0.000 0.249 1246 V C 2.662 178.762 176.094 0.010 0.000 1.059 1246 V CA 1.636 63.946 62.300 0.016 0.000 1.051 1246 V CB -0.948 30.883 31.823 0.013 0.000 0.658 1246 V HN 0.492 nan 8.190 nan 0.000 0.455 1247 A N -0.620 122.206 122.820 0.010 0.000 1.968 1247 A HA -0.059 4.261 4.320 0.000 0.000 0.217 1247 A C 2.145 179.733 177.584 0.007 0.000 1.169 1247 A CA 1.287 53.326 52.037 0.004 0.000 0.638 1247 A CB -0.388 18.610 19.000 -0.003 0.000 0.812 1247 A HN 0.503 nan 8.150 nan 0.000 0.446 1248 I N -0.221 120.356 120.570 0.012 0.000 2.202 1248 I HA -0.258 3.912 4.170 0.000 0.000 0.242 1248 I C 2.896 179.012 176.117 -0.001 0.000 1.091 1248 I CA 1.130 62.435 61.300 0.007 0.000 1.368 1248 I CB -0.297 37.710 38.000 0.012 0.000 1.058 1248 I HN 0.348 nan 8.210 nan 0.000 0.410 1249 A N 0.100 122.921 122.820 0.002 0.000 2.067 1249 A HA -0.139 4.181 4.320 0.000 0.000 0.219 1249 A C 1.617 179.198 177.584 -0.005 0.000 1.158 1249 A CA 1.117 53.152 52.037 -0.004 0.000 0.661 1249 A CB -0.461 18.540 19.000 0.000 0.000 0.801 1249 A HN 0.463 nan 8.150 nan 0.000 0.452 1250 E N -0.687 119.512 120.200 -0.002 0.000 2.338 1250 E HA 0.151 4.501 4.350 0.000 0.000 0.231 1250 E C 0.300 176.899 176.600 -0.002 0.000 1.231 1250 E CA -0.147 56.251 56.400 -0.002 0.000 1.490 1250 E CB 0.238 29.938 29.700 -0.001 0.000 1.360 1250 E HN 0.472 nan 8.360 nan 0.000 0.435 1251 Q N -0.318 119.480 119.800 -0.004 0.000 1.692 1251 Q HA 0.004 4.344 4.340 0.000 0.000 0.181 1251 Q C -0.452 175.542 176.000 -0.009 0.000 0.663 1251 Q CA 0.261 56.062 55.803 -0.003 0.000 0.747 1251 Q CB 0.841 29.580 28.738 0.002 0.000 1.202 1251 Q HN 0.250 nan 8.270 nan 0.000 0.392 1252 D N 0.000 120.391 120.400 -0.015 0.000 6.856 1252 D HA 0.000 4.640 4.640 0.000 0.000 0.175 1252 D CA 0.000 53.985 54.000 -0.026 0.000 0.868 1252 D CB 0.000 40.777 40.800 -0.039 0.000 0.688 1252 D HN 0.000 nan 8.370 nan 0.000 0.683