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 1qav_1_B DATA FIRST_RESID 1012 DATA SEQUENCE QPNVISVRLF KRKVGGLGFL VKERVSKPPV IISDLIRGGA AEQSGLIQAG DATA SEQUENCE DIILAVNDRP LVDLSYDSAL EVLRGIASET HVVLILRGPE GFTTHLETTF DATA SEQUENCE TGDGTPKTIR VTQPL 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 1012 Q HA 0.000 nan 4.340 nan 0.000 0.214 1012 Q C 0.000 176.020 176.000 0.034 0.000 1.003 1012 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 1012 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 1013 P HA 0.377 nan 4.420 nan 0.000 0.270 1013 P C -0.255 177.088 177.300 0.072 0.000 1.223 1013 P CA 0.290 63.420 63.100 0.049 0.000 0.785 1013 P CB 0.882 32.612 31.700 0.049 0.000 0.923 1014 N N -0.734 118.002 118.700 0.060 0.000 2.073 1014 N HA 0.067 4.807 4.740 -0.000 0.000 0.227 1014 N C -1.217 174.317 175.510 0.040 0.000 1.367 1014 N CA -0.173 52.913 53.050 0.060 0.000 0.775 1014 N CB -0.079 38.446 38.487 0.062 0.000 1.234 1014 N HN 0.107 nan 8.380 nan 0.000 0.512 1015 V N 2.446 122.382 119.914 0.038 0.000 2.604 1015 V HA 0.658 4.778 4.120 -0.000 0.000 0.305 1015 V C 0.123 176.234 176.094 0.028 0.000 1.043 1015 V CA -0.873 61.442 62.300 0.025 0.000 0.888 1015 V CB 1.760 33.596 31.823 0.023 0.000 0.995 1015 V HN 0.307 nan 8.190 nan 0.000 0.429 1016 I N 1.509 122.089 120.570 0.016 0.000 3.042 1016 I HA 0.911 5.081 4.170 -0.000 0.000 0.310 1016 I C -0.311 175.813 176.117 0.013 0.000 1.117 1016 I CA -0.712 60.598 61.300 0.017 0.000 1.003 1016 I CB 2.730 40.733 38.000 0.006 0.000 1.228 1016 I HN 0.574 nan 8.210 nan 0.000 0.443 1017 S N 2.487 118.198 115.700 0.018 0.000 2.498 1017 S HA 0.807 5.277 4.470 -0.000 0.000 0.317 1017 S C -0.771 173.841 174.600 0.021 0.000 1.090 1017 S CA -0.590 57.622 58.200 0.021 0.000 1.089 1017 S CB 1.423 64.639 63.200 0.027 0.000 0.997 1017 S HN 0.550 nan 8.310 nan 0.000 0.470 1018 V N 3.443 123.370 119.914 0.022 0.000 2.588 1018 V HA 0.563 4.683 4.120 -0.000 0.000 0.304 1018 V C 0.016 176.141 176.094 0.053 0.000 1.042 1018 V CA -0.821 61.496 62.300 0.028 0.000 0.877 1018 V CB 1.771 33.602 31.823 0.014 0.000 0.996 1018 V HN 0.972 nan 8.190 nan 0.000 0.425 1019 R N 4.646 125.183 120.500 0.063 0.000 2.294 1019 R HA 0.771 5.111 4.340 -0.000 0.000 0.319 1019 R C -1.533 174.852 176.300 0.141 0.000 0.984 1019 R CA -0.397 55.762 56.100 0.100 0.000 0.861 1019 R CB 0.825 31.173 30.300 0.080 0.000 1.104 1019 R HN 0.723 nan 8.270 nan 0.000 0.451 1020 L N 3.978 125.308 121.223 0.178 0.000 2.333 1020 L HA 0.530 4.870 4.340 -0.000 0.000 0.263 1020 L C -0.970 176.046 176.870 0.242 0.000 1.014 1020 L CA -1.157 53.801 54.840 0.196 0.000 0.820 1020 L CB 1.877 44.028 42.059 0.154 0.000 1.352 1020 L HN 0.539 nan 8.230 nan 0.000 0.421 1021 F N 2.128 122.109 119.950 0.052 0.000 2.404 1021 F HA 0.323 4.850 4.527 -0.000 0.000 0.354 1021 F C 0.348 176.099 175.800 -0.081 0.000 1.122 1021 F CA -0.718 57.225 58.000 -0.095 0.000 1.080 1021 F CB 1.063 39.968 39.000 -0.158 0.000 1.131 1021 F HN 0.285 nan 8.300 nan 0.000 0.471 1022 K N 7.322 127.312 120.400 -0.682 0.000 2.278 1022 K HA 0.228 4.547 4.320 -0.000 0.000 0.289 1022 K C -0.033 176.194 176.600 -0.622 0.000 1.080 1022 K CA -0.343 55.647 56.287 -0.495 0.000 0.934 1022 K CB 0.245 32.513 32.500 -0.387 0.000 1.093 1022 K HN 0.708 nan 8.250 nan 0.000 0.459 1023 R N 2.598 122.933 120.500 -0.276 0.000 2.590 1023 R HA -0.001 4.339 4.340 -0.000 0.000 0.274 1023 R C 1.573 177.804 176.300 -0.114 0.000 1.061 1023 R CA 0.365 56.409 56.100 -0.094 0.000 1.081 1023 R CB 0.399 30.726 30.300 0.044 0.000 0.984 1023 R HN 0.638 nan 8.270 nan 0.000 0.448 1024 K N 2.010 122.378 120.400 -0.053 0.000 2.103 1024 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 1024 K C 0.927 177.499 176.600 -0.046 0.000 1.048 1024 K CA 1.540 57.795 56.287 -0.054 0.000 0.930 1024 K CB -0.121 32.371 32.500 -0.013 0.000 0.716 1024 K HN 0.356 nan 8.250 nan 0.000 0.444 1025 V N 0.094 119.994 119.914 -0.024 0.000 2.313 1025 V HA 0.589 4.709 4.120 -0.000 0.000 0.278 1025 V C 1.275 177.352 176.094 -0.028 0.000 1.017 1025 V CA 0.201 62.486 62.300 -0.024 0.000 0.823 1025 V CB 0.431 32.249 31.823 -0.008 0.000 1.010 1025 V HN 0.889 nan 8.190 nan 0.000 0.443 1026 G N 3.658 112.430 108.800 -0.048 0.000 2.253 1026 G HA2 0.063 4.023 3.960 -0.000 0.000 0.209 1026 G HA3 0.063 4.023 3.960 -0.000 0.000 0.209 1026 G C 0.937 175.780 174.900 -0.095 0.000 0.997 1026 G CA 0.200 45.267 45.100 -0.055 0.000 0.640 1026 G HN 1.960 nan 8.290 nan 0.000 0.496 1027 G N 0.068 108.799 108.800 -0.116 0.000 2.566 1027 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.280 1027 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.280 1027 G C 1.059 175.852 174.900 -0.179 0.000 1.225 1027 G CA 0.651 45.648 45.100 -0.171 0.000 0.966 1027 G HN 1.204 nan 8.290 nan 0.000 0.560 1028 L N 1.717 122.783 121.223 -0.263 0.000 2.395 1028 L HA 0.335 4.675 4.340 -0.000 0.000 0.218 1028 L C 2.358 179.148 176.870 -0.134 0.000 1.130 1028 L CA 1.245 55.950 54.840 -0.225 0.000 0.826 1028 L CB -0.442 41.391 42.059 -0.377 0.000 0.941 1028 L HN 2.079 nan 8.230 nan 0.000 0.451 1029 G N 0.444 109.130 108.800 -0.191 0.000 2.130 1029 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 1029 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 1029 G C -0.096 174.843 174.900 0.065 0.000 0.999 1029 G CA 0.093 45.171 45.100 -0.038 0.000 0.686 1029 G HN 0.324 nan 8.290 nan 0.000 0.515 1030 F N -2.288 117.656 119.950 -0.010 0.000 2.686 1030 F HA 0.871 5.398 4.527 -0.000 0.000 0.311 1030 F C -1.122 174.674 175.800 -0.006 0.000 1.128 1030 F CA -2.246 55.750 58.000 -0.006 0.000 0.946 1030 F CB 0.792 39.789 39.000 -0.006 0.000 1.336 1030 F HN 0.046 nan 8.300 nan 0.000 0.457 1031 L N 2.284 123.693 121.223 0.310 0.000 2.319 1031 L HA 0.905 5.245 4.340 -0.000 0.000 0.267 1031 L C -0.235 176.812 176.870 0.295 0.000 1.011 1031 L CA -0.934 54.028 54.840 0.203 0.000 0.818 1031 L CB 2.115 44.235 42.059 0.102 0.000 1.316 1031 L HN 0.825 nan 8.230 nan 0.000 0.432 1032 V N -1.162 118.887 119.914 0.223 0.000 3.155 1032 V HA 0.890 5.010 4.120 -0.000 0.000 0.313 1032 V C -0.935 175.265 176.094 0.177 0.000 1.162 1032 V CA -0.798 61.621 62.300 0.198 0.000 1.048 1032 V CB 1.980 33.934 31.823 0.218 0.000 1.092 1032 V HN 0.854 nan 8.190 nan 0.000 0.447 1033 K N -0.052 120.451 120.400 0.171 0.000 2.469 1033 K HA 0.646 4.966 4.320 -0.000 0.000 0.268 1033 K C -0.976 175.717 176.600 0.155 0.000 1.027 1033 K CA -0.748 55.630 56.287 0.152 0.000 0.893 1033 K CB 2.049 34.586 32.500 0.061 0.000 1.460 1033 K HN 0.868 nan 8.250 nan 0.000 0.449 1034 E N 1.795 121.962 120.200 -0.056 0.000 2.319 1034 E HA 0.284 4.634 4.350 -0.000 0.000 0.268 1034 E C -0.812 175.735 176.600 -0.089 0.000 1.050 1034 E CA -0.409 55.867 56.400 -0.208 0.000 0.878 1034 E CB 1.122 30.389 29.700 -0.722 0.000 1.066 1034 E HN 0.577 nan 8.360 nan 0.000 0.406 1035 R N 0.295 120.769 120.500 -0.044 0.000 2.700 1035 R HA 0.309 4.649 4.340 -0.000 0.000 0.253 1035 R C 1.379 177.653 176.300 -0.043 0.000 1.091 1035 R CA -0.200 55.886 56.100 -0.023 0.000 1.104 1035 R CB 1.210 31.517 30.300 0.011 0.000 1.202 1035 R HN 0.511 nan 8.270 nan 0.000 0.532 1036 V N -1.958 117.939 119.914 -0.027 0.000 2.871 1036 V HA 0.008 4.128 4.120 -0.000 0.000 0.256 1036 V C 0.482 176.567 176.094 -0.016 0.000 1.082 1036 V CA 1.104 63.387 62.300 -0.028 0.000 1.105 1036 V CB -0.464 31.348 31.823 -0.019 0.000 0.713 1036 V HN 0.707 nan 8.190 nan 0.000 0.473 1037 S N -1.598 114.100 115.700 -0.003 0.000 2.625 1037 S HA 0.521 4.991 4.470 -0.000 0.000 0.271 1037 S C -0.820 173.792 174.600 0.020 0.000 1.161 1037 S CA -1.093 57.111 58.200 0.008 0.000 0.820 1037 S CB 1.640 64.845 63.200 0.007 0.000 1.137 1037 S HN 0.331 nan 8.310 nan 0.000 0.470 1038 K N 1.174 121.589 120.400 0.026 0.000 2.469 1038 K HA 0.277 4.597 4.320 -0.000 0.000 0.274 1038 K C -2.482 174.134 176.600 0.027 0.000 0.983 1038 K CA -0.937 55.370 56.287 0.033 0.000 0.974 1038 K CB -0.313 32.205 32.500 0.031 0.000 0.913 1038 K HN 0.400 nan 8.250 nan 0.000 0.493 1039 P HA -0.016 nan 4.420 nan 0.000 0.268 1039 P C -1.961 175.374 177.300 0.057 0.000 1.204 1039 P CA -1.047 62.077 63.100 0.040 0.000 0.768 1039 P CB 0.434 32.153 31.700 0.032 0.000 0.842 1040 P HA -0.083 nan 4.420 nan 0.000 0.221 1040 P C -0.023 177.403 177.300 0.211 0.000 1.150 1040 P CA 1.151 64.341 63.100 0.150 0.000 0.800 1040 P CB 0.414 32.234 31.700 0.200 0.000 0.787 1041 V N 1.394 121.403 119.914 0.158 0.000 2.581 1041 V HA 0.454 4.574 4.120 -0.000 0.000 0.303 1041 V C 0.278 176.425 176.094 0.087 0.000 1.041 1041 V CA -0.892 61.506 62.300 0.165 0.000 0.907 1041 V CB 2.370 34.264 31.823 0.118 0.000 0.994 1041 V HN -0.061 nan 8.190 nan 0.000 0.442 1042 I N 3.734 124.353 120.570 0.083 0.000 2.686 1042 I HA 0.521 4.691 4.170 -0.000 0.000 0.295 1042 I C -0.707 175.416 176.117 0.009 0.000 1.114 1042 I CA -0.800 60.514 61.300 0.022 0.000 1.038 1042 I CB 1.960 39.969 38.000 0.015 0.000 1.238 1042 I HN 0.535 nan 8.210 nan 0.000 0.420 1043 I N 6.121 126.646 120.570 -0.076 0.000 2.556 1043 I HA 0.090 4.260 4.170 -0.000 0.000 0.284 1043 I C 0.953 177.046 176.117 -0.040 0.000 1.114 1043 I CA 0.425 61.654 61.300 -0.117 0.000 1.418 1043 I CB 1.299 39.087 38.000 -0.353 0.000 1.394 1043 I HN 0.742 nan 8.210 nan 0.000 0.552 1044 S N 2.186 117.902 115.700 0.026 0.000 2.589 1044 S HA 0.180 4.649 4.470 -0.000 0.000 0.235 1044 S C -0.085 174.537 174.600 0.036 0.000 1.051 1044 S CA -0.391 57.826 58.200 0.028 0.000 0.978 1044 S CB 0.385 63.612 63.200 0.045 0.000 0.929 1044 S HN 0.718 nan 8.310 nan 0.000 0.523 1045 D N 0.336 120.777 120.400 0.068 0.000 2.931 1045 D HA 0.417 5.057 4.640 -0.000 0.000 0.215 1045 D C -1.429 174.934 176.300 0.106 0.000 1.297 1045 D CA -0.342 53.699 54.000 0.068 0.000 0.892 1045 D CB 1.247 42.085 40.800 0.063 0.000 1.642 1045 D HN 0.206 nan 8.370 nan 0.000 0.560 1046 L N 3.700 124.968 121.223 0.075 0.000 2.295 1046 L HA 0.539 4.879 4.340 -0.000 0.000 0.285 1046 L C 0.222 177.133 176.870 0.068 0.000 1.035 1046 L CA -1.003 53.894 54.840 0.095 0.000 0.806 1046 L CB 1.560 43.653 42.059 0.057 0.000 1.214 1046 L HN 0.397 nan 8.230 nan 0.000 0.426 1047 I N 3.733 124.347 120.570 0.072 0.000 2.379 1047 I HA 0.176 4.346 4.170 -0.000 0.000 0.290 1047 I C 0.773 176.910 176.117 0.033 0.000 1.063 1047 I CA -0.312 61.012 61.300 0.040 0.000 1.351 1047 I CB 0.692 38.707 38.000 0.024 0.000 1.410 1047 I HN 0.615 nan 8.210 nan 0.000 0.505 1048 R N 5.340 125.854 120.500 0.023 0.000 2.504 1048 R HA 0.059 4.399 4.340 -0.000 0.000 0.291 1048 R C 1.112 177.422 176.300 0.017 0.000 0.974 1048 R CA 1.280 57.391 56.100 0.018 0.000 1.077 1048 R CB 0.122 30.430 30.300 0.012 0.000 0.926 1048 R HN 1.003 nan 8.270 nan 0.000 0.407 1049 G N 2.431 111.242 108.800 0.019 0.000 2.199 1049 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 1049 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 1049 G C 0.360 175.275 174.900 0.025 0.000 0.982 1049 G CA -0.003 45.108 45.100 0.018 0.000 0.632 1049 G HN 0.970 nan 8.290 nan 0.000 0.529 1050 G N -0.841 107.977 108.800 0.030 0.000 2.580 1050 G HA2 0.667 4.627 3.960 -0.000 0.000 0.278 1050 G HA3 0.667 4.627 3.960 -0.000 0.000 0.278 1050 G C 1.342 176.274 174.900 0.054 0.000 1.212 1050 G CA 0.892 46.014 45.100 0.036 0.000 0.939 1050 G HN 1.239 nan 8.290 nan 0.000 0.513 1051 A N 0.319 123.177 122.820 0.064 0.000 1.892 1051 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 1051 A C 2.781 180.426 177.584 0.102 0.000 1.188 1051 A CA 2.897 54.987 52.037 0.088 0.000 0.631 1051 A CB -1.012 18.047 19.000 0.099 0.000 0.822 1051 A HN 1.360 nan 8.150 nan 0.000 0.447 1052 A N -0.784 122.120 122.820 0.140 0.000 1.877 1052 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 1052 A C 2.125 179.758 177.584 0.082 0.000 1.186 1052 A CA 1.896 54.025 52.037 0.154 0.000 0.620 1052 A CB -0.527 18.650 19.000 0.295 0.000 0.822 1052 A HN 0.573 nan 8.150 nan 0.000 0.443 1053 E N 0.025 120.269 120.200 0.074 0.000 2.051 1053 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 1053 E C 2.107 178.724 176.600 0.028 0.000 0.991 1053 E CA 1.580 58.005 56.400 0.041 0.000 0.799 1053 E CB -0.297 29.426 29.700 0.039 0.000 0.748 1053 E HN 0.762 nan 8.360 nan 0.000 0.449 1054 Q N 0.218 120.038 119.800 0.034 0.000 2.226 1054 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 1054 Q C 2.287 178.299 176.000 0.020 0.000 0.975 1054 Q CA 1.528 57.346 55.803 0.024 0.000 0.866 1054 Q CB -0.086 28.669 28.738 0.029 0.000 0.915 1054 Q HN 0.304 nan 8.270 nan 0.000 0.440 1055 S N -0.658 115.060 115.700 0.029 0.000 2.382 1055 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 1055 S C 1.726 176.325 174.600 -0.001 0.000 1.027 1055 S CA 0.963 59.175 58.200 0.020 0.000 0.991 1055 S CB -0.386 62.834 63.200 0.033 0.000 0.823 1055 S HN 0.546 nan 8.310 nan 0.000 0.469 1056 G N 0.847 109.644 108.800 -0.005 0.000 2.162 1056 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 1056 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 1056 G C 0.473 175.353 174.900 -0.034 0.000 0.976 1056 G CA 0.611 45.699 45.100 -0.021 0.000 0.655 1056 G HN 0.618 nan 8.290 nan 0.000 0.533 1057 L N -0.438 120.768 121.223 -0.029 0.000 2.766 1057 L HA 0.506 4.846 4.340 -0.000 0.000 0.242 1057 L C 0.835 177.673 176.870 -0.054 0.000 1.136 1057 L CA -0.010 54.805 54.840 -0.042 0.000 0.933 1057 L CB 0.318 42.359 42.059 -0.029 0.000 1.241 1057 L HN 0.187 nan 8.230 nan 0.000 0.522 1058 I N -0.050 120.487 120.570 -0.056 0.000 2.509 1058 I HA 0.361 4.531 4.170 -0.000 0.000 0.293 1058 I C -0.670 175.392 176.117 -0.092 0.000 1.020 1058 I CA -0.407 60.839 61.300 -0.090 0.000 1.088 1058 I CB 2.181 40.118 38.000 -0.105 0.000 1.267 1058 I HN 0.065 nan 8.210 nan 0.000 0.430 1059 Q N 3.287 123.018 119.800 -0.116 0.000 2.397 1059 Q HA 0.661 5.001 4.340 -0.000 0.000 0.275 1059 Q C -0.683 175.249 176.000 -0.113 0.000 1.090 1059 Q CA -0.952 54.787 55.803 -0.106 0.000 0.809 1059 Q CB 2.739 31.407 28.738 -0.117 0.000 1.362 1059 Q HN 0.780 nan 8.270 nan 0.000 0.431 1060 A N 0.513 123.282 122.820 -0.086 0.000 2.540 1060 A HA 0.455 4.775 4.320 -0.000 0.000 0.239 1060 A C 1.111 178.646 177.584 -0.082 0.000 1.061 1060 A CA 1.197 53.191 52.037 -0.073 0.000 0.758 1060 A CB -0.597 18.377 19.000 -0.043 0.000 0.991 1060 A HN 1.049 nan 8.150 nan 0.000 0.502 1061 G N 1.844 110.600 108.800 -0.074 0.000 2.238 1061 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 1061 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 1061 G C -0.130 174.726 174.900 -0.073 0.000 0.996 1061 G CA 0.142 45.202 45.100 -0.065 0.000 0.632 1061 G HN 0.789 nan 8.290 nan 0.000 0.503 1062 D N 1.040 121.380 120.400 -0.101 0.000 2.425 1062 D HA 0.429 5.069 4.640 -0.000 0.000 0.247 1062 D C 0.895 177.141 176.300 -0.090 0.000 1.147 1062 D CA 0.269 54.206 54.000 -0.104 0.000 0.879 1062 D CB 0.870 41.584 40.800 -0.143 0.000 1.179 1062 D HN 0.391 nan 8.370 nan 0.000 0.456 1063 I N 2.983 123.519 120.570 -0.056 0.000 2.342 1063 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 1063 I C 0.554 176.650 176.117 -0.036 0.000 1.010 1063 I CA -0.619 60.662 61.300 -0.032 0.000 1.308 1063 I CB 0.887 38.882 38.000 -0.008 0.000 1.400 1063 I HN 0.105 nan 8.210 nan 0.000 0.488 1064 I N 7.212 127.765 120.570 -0.028 0.000 2.308 1064 I HA 0.082 4.252 4.170 -0.000 0.000 0.293 1064 I C 1.068 177.188 176.117 0.004 0.000 1.078 1064 I CA -0.070 61.219 61.300 -0.019 0.000 1.292 1064 I CB 0.660 38.658 38.000 -0.003 0.000 1.423 1064 I HN 0.630 nan 8.210 nan 0.000 0.493 1065 L N 5.903 127.128 121.223 0.003 0.000 2.209 1065 L HA 0.275 4.615 4.340 -0.000 0.000 0.207 1065 L C 0.986 177.865 176.870 0.015 0.000 1.094 1065 L CA 0.439 55.286 54.840 0.011 0.000 0.790 1065 L CB -0.170 41.895 42.059 0.010 0.000 0.932 1065 L HN 0.738 nan 8.230 nan 0.000 0.447 1066 A N -0.798 122.032 122.820 0.016 0.000 2.612 1066 A HA 0.660 4.980 4.320 -0.000 0.000 0.293 1066 A C -1.478 176.122 177.584 0.027 0.000 1.075 1066 A CA -0.386 51.663 52.037 0.020 0.000 0.680 1066 A CB 1.764 20.775 19.000 0.018 0.000 1.279 1066 A HN -0.219 nan 8.150 nan 0.000 0.411 1067 V N 2.634 122.564 119.914 0.028 0.000 2.482 1067 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 1067 V C 0.512 176.622 176.094 0.027 0.000 1.026 1067 V CA -0.023 62.298 62.300 0.035 0.000 0.856 1067 V CB 0.277 32.120 31.823 0.034 0.000 1.001 1067 V HN 1.169 nan 8.190 nan 0.000 0.424 1068 N N 2.586 121.305 118.700 0.032 0.000 1.222 1068 N HA -0.331 4.409 4.740 -0.000 0.000 0.134 1068 N C 0.857 176.381 175.510 0.024 0.000 0.787 1068 N CA 1.634 54.701 53.050 0.029 0.000 0.929 1068 N CB -0.390 38.111 38.487 0.023 0.000 1.170 1068 N HN 0.901 nan 8.380 nan 0.000 0.541 1069 D N 0.680 121.091 120.400 0.019 0.000 2.889 1069 D HA 0.562 5.202 4.640 -0.000 0.000 0.243 1069 D C 0.213 176.520 176.300 0.012 0.000 1.270 1069 D CA 0.838 54.847 54.000 0.016 0.000 0.838 1069 D CB -0.546 40.262 40.800 0.014 0.000 1.040 1069 D HN 0.711 nan 8.370 nan 0.000 0.480 1070 R N 1.081 121.589 120.500 0.013 0.000 2.539 1070 R HA 0.677 5.017 4.340 -0.000 0.000 0.295 1070 R C -3.382 172.925 176.300 0.012 0.000 1.138 1070 R CA -1.393 54.713 56.100 0.010 0.000 0.936 1070 R CB 0.245 30.549 30.300 0.006 0.000 1.182 1070 R HN 0.192 nan 8.270 nan 0.000 0.459 1071 P HA 0.283 nan 4.420 nan 0.000 0.271 1071 P C 0.286 177.594 177.300 0.012 0.000 1.216 1071 P CA -0.331 62.777 63.100 0.013 0.000 0.776 1071 P CB 1.002 32.709 31.700 0.012 0.000 0.881 1072 L N 2.406 123.638 121.223 0.015 0.000 2.664 1072 L HA 0.014 4.354 4.340 -0.000 0.000 0.233 1072 L C 2.137 179.020 176.870 0.022 0.000 1.113 1072 L CA 0.116 54.966 54.840 0.015 0.000 0.896 1072 L CB -0.296 41.773 42.059 0.017 0.000 1.163 1072 L HN 0.223 nan 8.230 nan 0.000 0.497 1073 V N -2.249 117.678 119.914 0.021 0.000 2.380 1073 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 1073 V C 1.372 177.482 176.094 0.025 0.000 1.063 1073 V CA 2.374 64.689 62.300 0.024 0.000 1.055 1073 V CB -0.459 31.375 31.823 0.020 0.000 0.657 1073 V HN 0.369 nan 8.190 nan 0.000 0.455 1074 D N -0.636 119.776 120.400 0.021 0.000 2.463 1074 D HA 0.320 4.960 4.640 -0.000 0.000 0.224 1074 D C 0.257 176.571 176.300 0.022 0.000 1.174 1074 D CA -0.173 53.840 54.000 0.021 0.000 0.829 1074 D CB -0.248 40.561 40.800 0.016 0.000 0.993 1074 D HN 0.548 nan 8.370 nan 0.000 0.497 1075 L N 0.258 121.496 121.223 0.025 0.000 2.358 1075 L HA 0.423 4.763 4.340 -0.000 0.000 0.268 1075 L C 0.876 177.770 176.870 0.039 0.000 1.032 1075 L CA -1.020 53.834 54.840 0.023 0.000 0.805 1075 L CB 1.556 43.621 42.059 0.011 0.000 1.253 1075 L HN 0.004 nan 8.230 nan 0.000 0.452 1076 S N -0.544 115.179 115.700 0.038 0.000 2.593 1076 S HA 0.016 4.486 4.470 -0.000 0.000 0.269 1076 S C 0.824 175.478 174.600 0.090 0.000 1.334 1076 S CA -0.287 57.953 58.200 0.067 0.000 1.015 1076 S CB 0.572 63.804 63.200 0.054 0.000 0.912 1076 S HN 0.573 nan 8.310 nan 0.000 0.541 1077 Y N 1.517 121.823 120.300 0.009 0.000 2.128 1077 Y HA -0.194 4.356 4.550 -0.000 0.000 0.284 1077 Y C 1.856 177.763 175.900 0.011 0.000 1.154 1077 Y CA 2.458 60.565 58.100 0.011 0.000 1.149 1077 Y CB -0.640 37.826 38.460 0.010 0.000 0.976 1077 Y HN 0.761 nan 8.280 nan 0.000 0.505 1078 D N -0.771 119.621 120.400 -0.013 0.000 2.144 1078 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 1078 D C 2.292 178.522 176.300 -0.116 0.000 0.984 1078 D CA 1.685 55.624 54.000 -0.102 0.000 0.834 1078 D CB -0.224 40.584 40.800 0.013 0.000 0.955 1078 D HN 0.352 nan 8.370 nan 0.000 0.465 1079 S N 0.437 116.101 115.700 -0.061 0.000 2.402 1079 S HA -0.071 4.399 4.470 -0.000 0.000 0.229 1079 S C 2.071 176.627 174.600 -0.074 0.000 1.021 1079 S CA 0.864 59.034 58.200 -0.050 0.000 0.974 1079 S CB 0.022 63.210 63.200 -0.019 0.000 0.800 1079 S HN 0.341 nan 8.310 nan 0.000 0.484 1080 A N 1.476 124.235 122.820 -0.101 0.000 1.898 1080 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 1080 A C 2.052 179.548 177.584 -0.146 0.000 1.181 1080 A CA 0.922 52.898 52.037 -0.102 0.000 0.620 1080 A CB -0.610 18.337 19.000 -0.088 0.000 0.819 1080 A HN 0.442 nan 8.150 nan 0.000 0.442 1081 L N -0.164 120.904 121.223 -0.258 0.000 2.093 1081 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 1081 L C 2.638 179.426 176.870 -0.137 0.000 1.085 1081 L CA 1.808 56.506 54.840 -0.238 0.000 0.755 1081 L CB -0.720 41.132 42.059 -0.345 0.000 0.904 1081 L HN 0.650 nan 8.230 nan 0.000 0.435 1082 E N -0.227 119.904 120.200 -0.115 0.000 2.153 1082 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 1082 E C 1.947 178.509 176.600 -0.063 0.000 0.988 1082 E CA 1.056 57.410 56.400 -0.076 0.000 0.811 1082 E CB -0.756 28.908 29.700 -0.059 0.000 0.746 1082 E HN 0.175 nan 8.360 nan 0.000 0.466 1083 V N 1.007 120.885 119.914 -0.059 0.000 2.358 1083 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 1083 V C 2.340 178.408 176.094 -0.043 0.000 1.047 1083 V CA 1.564 63.839 62.300 -0.042 0.000 1.035 1083 V CB -0.455 31.351 31.823 -0.030 0.000 0.658 1083 V HN 0.285 nan 8.190 nan 0.000 0.452 1084 L N -0.012 121.181 121.223 -0.049 0.000 2.056 1084 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 1084 L C 3.105 179.928 176.870 -0.079 0.000 1.078 1084 L CA 1.967 56.778 54.840 -0.050 0.000 0.749 1084 L CB -0.753 41.283 42.059 -0.038 0.000 0.901 1084 L HN 0.381 nan 8.230 nan 0.000 0.433 1085 R N 0.448 120.900 120.500 -0.081 0.000 2.115 1085 R HA -0.027 4.313 4.340 -0.000 0.000 0.230 1085 R C 2.129 178.384 176.300 -0.075 0.000 1.111 1085 R CA 1.353 57.403 56.100 -0.084 0.000 0.976 1085 R CB -1.992 28.263 30.300 -0.076 0.000 0.870 1085 R HN 0.507 nan 8.270 nan 0.000 0.445 1086 G N 0.296 109.059 108.800 -0.063 0.000 2.744 1086 G HA2 0.183 4.143 3.960 -0.000 0.000 0.211 1086 G HA3 0.183 4.143 3.960 -0.000 0.000 0.211 1086 G C 0.652 175.518 174.900 -0.058 0.000 1.143 1086 G CA -0.090 44.977 45.100 -0.055 0.000 0.788 1086 G HN 0.548 nan 8.290 nan 0.000 0.534 1087 I N 1.981 122.511 120.570 -0.066 0.000 2.741 1087 I HA 0.109 4.279 4.170 -0.000 0.000 0.288 1087 I C 1.185 177.248 176.117 -0.089 0.000 1.192 1087 I CA -0.510 60.747 61.300 -0.072 0.000 1.426 1087 I CB 0.594 38.546 38.000 -0.081 0.000 1.367 1087 I HN 0.091 nan 8.210 nan 0.000 0.563 1088 A N 5.788 128.559 122.820 -0.081 0.000 2.546 1088 A HA 0.111 4.431 4.320 -0.000 0.000 0.243 1088 A C 0.591 178.091 177.584 -0.140 0.000 1.063 1088 A CA 0.089 52.072 52.037 -0.089 0.000 0.757 1088 A CB 0.210 19.170 19.000 -0.066 0.000 0.991 1088 A HN 0.759 nan 8.150 nan 0.000 0.503 1089 S N 1.665 117.281 115.700 -0.140 0.000 2.579 1089 S HA 0.281 4.751 4.470 -0.000 0.000 0.275 1089 S C 0.501 174.962 174.600 -0.231 0.000 1.345 1089 S CA 0.293 58.378 58.200 -0.192 0.000 1.031 1089 S CB -0.003 63.116 63.200 -0.135 0.000 0.892 1089 S HN 0.826 nan 8.310 nan 0.000 0.529 1090 E N 0.040 120.005 120.200 -0.392 0.000 2.553 1090 E HA -0.153 4.197 4.350 -0.000 0.000 0.264 1090 E C -0.103 176.255 176.600 -0.403 0.000 1.068 1090 E CA 1.195 57.358 56.400 -0.395 0.000 0.774 1090 E CB -2.501 27.175 29.700 -0.040 0.000 1.349 1090 E HN 0.894 nan 8.360 nan 0.000 0.404 1091 T N -3.048 111.103 114.554 -0.672 0.000 2.865 1091 T HA 0.516 4.866 4.350 -0.000 0.000 0.294 1091 T C -0.250 174.211 174.700 -0.399 0.000 1.119 1091 T CA -0.902 61.011 62.100 -0.311 0.000 1.007 1091 T CB 2.120 70.912 68.868 -0.127 0.000 1.225 1091 T HN 0.125 nan 8.240 nan 0.000 0.515 1092 H N 0.125 119.245 119.070 0.084 0.000 2.580 1092 H HA 0.567 5.123 4.556 -0.000 0.000 0.322 1092 H C -0.551 174.802 175.328 0.041 0.000 1.082 1092 H CA -0.218 55.910 56.048 0.133 0.000 1.383 1092 H CB 1.459 31.330 29.762 0.182 0.000 1.450 1092 H HN 0.398 nan 8.280 nan 0.000 0.505 1093 V N 4.672 124.667 119.914 0.135 0.000 2.495 1093 V HA 0.161 4.281 4.120 -0.000 0.000 0.298 1093 V C 0.098 176.254 176.094 0.104 0.000 1.031 1093 V CA -0.817 61.532 62.300 0.082 0.000 0.871 1093 V CB 2.083 33.924 31.823 0.031 0.000 0.988 1093 V HN 0.433 nan 8.190 nan 0.000 0.432 1094 V N 6.463 126.426 119.914 0.082 0.000 2.370 1094 V HA 0.447 4.567 4.120 -0.000 0.000 0.279 1094 V C -0.135 175.994 176.094 0.058 0.000 1.029 1094 V CA -0.380 61.962 62.300 0.070 0.000 0.870 1094 V CB 1.382 33.239 31.823 0.057 0.000 0.984 1094 V HN 0.614 nan 8.190 nan 0.000 0.451 1095 L N 5.833 127.090 121.223 0.056 0.000 2.307 1095 L HA 0.559 4.899 4.340 -0.000 0.000 0.284 1095 L C -0.616 176.266 176.870 0.021 0.000 1.023 1095 L CA -0.641 54.224 54.840 0.042 0.000 0.810 1095 L CB 1.696 43.780 42.059 0.041 0.000 1.231 1095 L HN 0.387 nan 8.230 nan 0.000 0.423 1096 I N 5.204 125.784 120.570 0.016 0.000 2.312 1096 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 1096 I C -0.039 176.075 176.117 -0.004 0.000 1.008 1096 I CA -0.221 61.084 61.300 0.010 0.000 1.226 1096 I CB 1.085 39.093 38.000 0.014 0.000 1.371 1096 I HN 0.446 nan 8.210 nan 0.000 0.468 1097 L N 6.149 127.363 121.223 -0.014 0.000 2.354 1097 L HA 0.615 4.955 4.340 -0.000 0.000 0.269 1097 L C 0.153 177.012 176.870 -0.018 0.000 1.005 1097 L CA -0.840 53.982 54.840 -0.030 0.000 0.819 1097 L CB 2.354 44.376 42.059 -0.061 0.000 1.311 1097 L HN 0.491 nan 8.230 nan 0.000 0.423 1098 R N 0.612 121.101 120.500 -0.019 0.000 2.387 1098 R HA 0.591 4.931 4.340 -0.000 0.000 0.314 1098 R C -0.063 176.228 176.300 -0.014 0.000 0.958 1098 R CA -0.404 55.693 56.100 -0.005 0.000 0.846 1098 R CB 1.626 31.929 30.300 0.005 0.000 1.147 1098 R HN 0.831 nan 8.270 nan 0.000 0.447 1099 G N 3.627 112.424 108.800 -0.006 0.000 2.651 1099 G HA2 0.234 4.194 3.960 -0.000 0.000 0.260 1099 G HA3 0.234 4.194 3.960 -0.000 0.000 0.260 1099 G C -2.160 172.742 174.900 0.004 0.000 1.216 1099 G CA -1.072 44.016 45.100 -0.020 0.000 0.913 1099 G HN 0.545 nan 8.290 nan 0.000 0.535 1100 P HA 0.305 nan 4.420 nan 0.000 0.265 1100 P C 0.200 177.615 177.300 0.191 0.000 1.193 1100 P CA 0.251 63.373 63.100 0.036 0.000 0.765 1100 P CB 0.221 31.863 31.700 -0.098 0.000 0.823 1101 E N 1.278 121.577 120.200 0.165 0.000 2.415 1101 E HA 0.340 4.690 4.350 -0.000 0.000 0.262 1101 E C 1.412 178.148 176.600 0.228 0.000 1.038 1101 E CA 0.158 56.650 56.400 0.154 0.000 0.921 1101 E CB -0.786 28.965 29.700 0.086 0.000 0.950 1101 E HN 0.872 nan 8.360 nan 0.000 0.438 1102 G N -0.185 108.666 108.800 0.085 0.000 2.175 1102 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.244 1102 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.244 1102 G C 0.046 174.726 174.900 -0.366 0.000 0.982 1102 G CA 0.331 45.345 45.100 -0.144 0.000 0.641 1102 G HN 0.848 nan 8.290 nan 0.000 0.527 1103 F N -0.491 119.463 119.950 0.008 0.000 2.640 1103 F HA 0.799 5.326 4.527 -0.000 0.000 0.324 1103 F C 0.313 176.125 175.800 0.021 0.000 1.077 1103 F CA -0.404 57.603 58.000 0.012 0.000 0.965 1103 F CB 1.897 40.902 39.000 0.007 0.000 1.351 1103 F HN 0.037 nan 8.300 nan 0.000 0.487 1104 T N 0.230 114.934 114.554 0.250 0.000 2.856 1104 T HA 0.733 5.083 4.350 -0.000 0.000 0.283 1104 T C -1.067 173.741 174.700 0.181 0.000 1.008 1104 T CA -0.233 61.972 62.100 0.174 0.000 0.997 1104 T CB 0.867 69.819 68.868 0.141 0.000 0.992 1104 T HN 0.642 nan 8.240 nan 0.000 0.454 1105 T N 5.276 119.917 114.554 0.146 0.000 2.916 1105 T HA 0.623 4.973 4.350 -0.000 0.000 0.298 1105 T C -1.131 173.648 174.700 0.132 0.000 1.031 1105 T CA -0.848 61.301 62.100 0.081 0.000 0.993 1105 T CB 1.078 69.953 68.868 0.012 0.000 1.045 1105 T HN 0.862 nan 8.240 nan 0.000 0.454 1106 H N 1.112 120.191 119.070 0.014 0.000 3.017 1106 H HA 0.666 5.222 4.556 -0.000 0.000 0.346 1106 H C -1.916 173.416 175.328 0.007 0.000 1.286 1106 H CA -1.177 54.879 56.048 0.012 0.000 1.120 1106 H CB 0.774 30.546 29.762 0.018 0.000 1.860 1106 H HN 0.435 nan 8.280 nan 0.000 0.542 1107 L N 0.547 121.817 121.223 0.078 0.000 2.334 1107 L HA 0.523 4.863 4.340 -0.000 0.000 0.270 1107 L C -0.029 176.901 176.870 0.099 0.000 1.018 1107 L CA -0.698 54.152 54.840 0.017 0.000 0.811 1107 L CB 1.963 44.035 42.059 0.022 0.000 1.271 1107 L HN 0.689 nan 8.230 nan 0.000 0.443 1108 E N 0.573 120.799 120.200 0.044 0.000 2.281 1108 E HA 0.346 4.696 4.350 -0.000 0.000 0.266 1108 E C -1.638 174.971 176.600 0.015 0.000 0.893 1108 E CA -0.420 56.021 56.400 0.069 0.000 0.798 1108 E CB 1.934 31.686 29.700 0.087 0.000 1.245 1108 E HN 0.542 nan 8.360 nan 0.000 0.410 1109 T N 2.869 117.436 114.554 0.023 0.000 2.794 1109 T HA 0.394 4.744 4.350 -0.000 0.000 0.280 1109 T C -0.490 174.160 174.700 -0.083 0.000 0.987 1109 T CA -0.421 61.633 62.100 -0.077 0.000 0.993 1109 T CB 1.571 70.381 68.868 -0.097 0.000 0.939 1109 T HN 0.280 nan 8.240 nan 0.000 0.449 1110 T N 3.378 117.808 114.554 -0.208 0.000 2.824 1110 T HA 0.559 4.909 4.350 -0.000 0.000 0.280 1110 T C -0.825 173.699 174.700 -0.292 0.000 0.995 1110 T CA -0.438 61.596 62.100 -0.110 0.000 1.009 1110 T CB 0.336 69.174 68.868 -0.050 0.000 0.955 1110 T HN 0.358 nan 8.240 nan 0.000 0.452 1111 F N 2.978 122.930 119.950 0.003 0.000 2.359 1111 F HA 0.494 5.021 4.527 -0.000 0.000 0.369 1111 F C 0.861 176.661 175.800 0.001 0.000 1.084 1111 F CA -0.756 57.244 58.000 0.001 0.000 1.096 1111 F CB 1.073 40.073 39.000 -0.000 0.000 1.335 1111 F HN 0.561 nan 8.300 nan 0.000 0.457 1112 T N -0.501 114.119 114.554 0.111 0.000 2.868 1112 T HA 0.831 5.181 4.350 -0.000 0.000 0.306 1112 T C -0.016 174.711 174.700 0.046 0.000 1.224 1112 T CA -0.535 61.609 62.100 0.073 0.000 1.012 1112 T CB 1.517 70.412 68.868 0.044 0.000 1.221 1112 T HN 1.215 nan 8.240 nan 0.000 0.499 1113 G N 0.042 108.864 108.800 0.037 0.000 2.915 1113 G HA2 0.096 4.056 3.960 -0.000 0.000 0.337 1113 G HA3 0.096 4.056 3.960 -0.000 0.000 0.337 1113 G C 0.422 175.339 174.900 0.029 0.000 1.477 1113 G CA 0.638 45.752 45.100 0.025 0.000 0.916 1113 G HN 1.580 nan 8.290 nan 0.000 0.550 1114 D N 0.057 120.468 120.400 0.019 0.000 2.317 1114 D HA 0.438 5.078 4.640 -0.000 0.000 0.211 1114 D C 1.876 178.185 176.300 0.015 0.000 0.966 1114 D CA 1.691 55.702 54.000 0.019 0.000 0.876 1114 D CB -0.250 40.558 40.800 0.012 0.000 0.927 1114 D HN 1.529 nan 8.370 nan 0.000 0.519 1115 G N -0.789 108.014 108.800 0.005 0.000 2.667 1115 G HA2 0.471 4.431 3.960 -0.000 0.000 0.250 1115 G HA3 0.471 4.431 3.960 -0.000 0.000 0.250 1115 G C 0.802 175.694 174.900 -0.013 0.000 1.212 1115 G CA 0.468 45.563 45.100 -0.007 0.000 0.874 1115 G HN 0.704 nan 8.290 nan 0.000 0.561 1116 T N 0.409 114.946 114.554 -0.028 0.000 2.855 1116 T HA 0.448 4.798 4.350 -0.000 0.000 0.322 1116 T C -1.648 172.989 174.700 -0.104 0.000 1.088 1116 T CA -0.572 61.501 62.100 -0.045 0.000 1.104 1116 T CB -0.364 68.476 68.868 -0.046 0.000 0.996 1116 T HN 0.401 nan 8.240 nan 0.000 0.549 1117 P HA 0.290 nan 4.420 nan 0.000 0.269 1117 P C -0.639 176.480 177.300 -0.302 0.000 1.209 1117 P CA -0.230 62.608 63.100 -0.436 0.000 0.776 1117 P CB 0.462 31.720 31.700 -0.737 0.000 0.876 1118 K N 1.650 121.870 120.400 -0.300 0.000 2.367 1118 K HA 0.366 4.686 4.320 -0.000 0.000 0.263 1118 K C -0.932 175.565 176.600 -0.171 0.000 1.000 1118 K CA -0.309 55.870 56.287 -0.179 0.000 0.891 1118 K CB 0.506 32.934 32.500 -0.119 0.000 1.117 1118 K HN 0.343 nan 8.250 nan 0.000 0.443 1119 T N 5.546 120.023 114.554 -0.128 0.000 2.795 1119 T HA 0.426 4.776 4.350 -0.000 0.000 0.282 1119 T C -0.006 174.654 174.700 -0.066 0.000 0.980 1119 T CA -0.654 61.390 62.100 -0.093 0.000 1.012 1119 T CB 0.401 69.226 68.868 -0.072 0.000 0.936 1119 T HN 0.626 nan 8.240 nan 0.000 0.457 1120 I N 0.158 120.692 120.570 -0.060 0.000 2.740 1120 I HA 0.776 4.946 4.170 -0.000 0.000 0.303 1120 I C -0.446 175.620 176.117 -0.085 0.000 1.044 1120 I CA -1.435 59.827 61.300 -0.063 0.000 1.064 1120 I CB 2.178 40.145 38.000 -0.056 0.000 1.249 1120 I HN 0.416 nan 8.210 nan 0.000 0.433 1121 R N 3.854 124.293 120.500 -0.102 0.000 2.445 1121 R HA 0.769 5.109 4.340 -0.000 0.000 0.308 1121 R C -1.874 174.311 176.300 -0.192 0.000 0.961 1121 R CA -0.563 55.449 56.100 -0.146 0.000 0.862 1121 R CB 2.013 32.247 30.300 -0.109 0.000 1.144 1121 R HN 0.688 nan 8.270 nan 0.000 0.447 1122 V N 3.355 123.065 119.914 -0.340 0.000 2.495 1122 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 1122 V C -0.431 175.533 176.094 -0.218 0.000 1.031 1122 V CA -0.555 61.556 62.300 -0.315 0.000 0.871 1122 V CB 2.059 33.592 31.823 -0.482 0.000 0.988 1122 V HN 0.852 nan 8.190 nan 0.000 0.432 1123 T N 5.267 119.770 114.554 -0.086 0.000 2.848 1123 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 1123 T C -0.867 173.888 174.700 0.091 0.000 0.995 1123 T CA -0.592 61.503 62.100 -0.009 0.000 0.970 1123 T CB 1.490 70.303 68.868 -0.092 0.000 0.976 1123 T HN 0.733 nan 8.240 nan 0.000 0.441 1124 Q N 2.533 122.454 119.800 0.201 0.000 2.340 1124 Q HA 0.404 4.744 4.340 -0.000 0.000 0.276 1124 Q C -2.824 173.341 176.000 0.276 0.000 1.048 1124 Q CA -2.345 53.592 55.803 0.223 0.000 0.832 1124 Q CB 2.870 31.692 28.738 0.141 0.000 1.373 1124 Q HN 0.348 nan 8.270 nan 0.000 0.409 1125 P HA 0.007 nan 4.420 nan 0.000 0.268 1125 P C -0.289 176.948 177.300 -0.106 0.000 1.205 1125 P CA 0.055 63.049 63.100 -0.177 0.000 0.771 1125 P CB 0.884 32.452 31.700 -0.221 0.000 0.858 1126 L N 0.000 121.123 121.223 -0.167 0.000 2.949 1126 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1126 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 1126 L CB 0.000 42.009 42.059 -0.084 0.000 0.961 1126 L HN 0.000 nan 8.230 nan 0.000 0.502