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 1g4s_1_B DATA FIRST_RESID 1010 DATA SEQUENCE HGIRMTRISR EMMKELLSVY FIMGSNNTKA DPVTVVQKAL KGGATLYQFR DATA SEQUENCE EKGGDALTGE ARIKFAEKAQ AACREAGVPF IVNDDVELAL NLKADGIHIG DATA SEQUENCE QEDANAKEVR AAIGDMILGV AAHTMSEVKQ AEEDGADYVG LGPIYPTETK DATA SEQUENCE KDTRAVQGVS LIEAVRRQGI SIPIVGIGGI TIDNAAPVIQ AGADGVSMIS DATA SEQUENCE AISQAEDPES AARKFREEIQ TYKTGR 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1010 H C 0.000 175.339 175.328 0.019 0.000 0.993 1010 H CA 0.000 56.058 56.048 0.017 0.000 1.023 1010 H CB 0.000 29.768 29.762 0.010 0.000 1.292 1011 G N 1.560 110.534 108.800 0.290 0.000 3.175 1011 G HA2 0.455 4.415 3.960 0.000 0.000 0.153 1011 G HA3 0.455 4.415 3.960 0.000 0.000 0.153 1011 G C -0.310 174.648 174.900 0.096 0.000 1.216 1011 G CA -0.454 44.757 45.100 0.186 0.000 0.943 1011 G HN 0.120 nan 8.290 nan 0.000 0.611 1012 I N 1.463 122.073 120.570 0.066 0.000 2.598 1012 I HA 0.163 4.333 4.170 0.000 0.000 0.284 1012 I C 0.427 176.567 176.117 0.038 0.000 1.140 1012 I CA 0.236 61.563 61.300 0.044 0.000 1.420 1012 I CB 0.531 38.550 38.000 0.031 0.000 1.387 1012 I HN 0.165 nan 8.210 nan 0.000 0.553 1013 R N 6.494 127.015 120.500 0.035 0.000 2.368 1013 R HA 0.401 4.742 4.340 0.000 0.000 0.302 1013 R C 0.151 176.463 176.300 0.020 0.000 1.002 1013 R CA -0.788 55.329 56.100 0.029 0.000 0.929 1013 R CB 1.561 31.879 30.300 0.031 0.000 1.073 1013 R HN 0.559 nan 8.270 nan 0.000 0.464 1014 M N 0.791 120.401 119.600 0.016 0.000 2.333 1014 M HA 0.082 4.562 4.480 0.000 0.000 0.257 1014 M C 0.128 176.434 176.300 0.010 0.000 1.078 1014 M CA 0.355 55.661 55.300 0.011 0.000 1.005 1014 M CB 0.155 32.760 32.600 0.008 0.000 1.444 1014 M HN 0.672 nan 8.290 nan 0.000 0.496 1015 T N -1.743 112.819 114.554 0.012 0.000 2.923 1015 T HA 0.595 4.945 4.350 0.000 0.000 0.311 1015 T C -0.270 174.438 174.700 0.014 0.000 1.183 1015 T CA -0.918 61.188 62.100 0.011 0.000 1.020 1015 T CB 2.349 71.222 68.868 0.010 0.000 1.165 1015 T HN 0.116 nan 8.240 nan 0.000 0.482 1016 R N 1.049 121.557 120.500 0.012 0.000 2.679 1016 R HA 0.344 4.684 4.340 0.000 0.000 0.268 1016 R C 0.690 177.001 176.300 0.019 0.000 1.044 1016 R CA -0.528 55.581 56.100 0.015 0.000 1.105 1016 R CB 0.419 30.725 30.300 0.011 0.000 0.989 1016 R HN 0.707 nan 8.270 nan 0.000 0.447 1017 I N 1.985 122.570 120.570 0.024 0.000 2.880 1017 I HA -0.128 4.042 4.170 0.000 0.000 0.296 1017 I C 0.481 176.612 176.117 0.024 0.000 1.220 1017 I CA 0.512 61.828 61.300 0.026 0.000 1.435 1017 I CB 0.618 38.638 38.000 0.033 0.000 1.339 1017 I HN 0.741 nan 8.210 nan 0.000 0.583 1018 S N 7.054 122.766 115.700 0.020 0.000 2.593 1018 S HA 0.235 4.705 4.470 0.000 0.000 0.269 1018 S C 1.088 175.700 174.600 0.020 0.000 1.334 1018 S CA -0.506 57.705 58.200 0.018 0.000 1.015 1018 S CB 1.389 64.597 63.200 0.014 0.000 0.912 1018 S HN 0.753 nan 8.310 nan 0.000 0.541 1019 R N 0.806 121.319 120.500 0.021 0.000 2.096 1019 R HA -0.113 4.227 4.340 0.000 0.000 0.235 1019 R C 2.362 178.673 176.300 0.019 0.000 1.127 1019 R CA 1.656 57.770 56.100 0.024 0.000 0.968 1019 R CB -0.430 29.884 30.300 0.023 0.000 0.861 1019 R HN 0.931 nan 8.270 nan 0.000 0.440 1020 E N 0.397 120.606 120.200 0.014 0.000 2.077 1020 E HA -0.197 4.153 4.350 0.000 0.000 0.193 1020 E C 1.854 178.457 176.600 0.006 0.000 0.989 1020 E CA 1.135 57.542 56.400 0.011 0.000 0.800 1020 E CB 0.161 29.867 29.700 0.010 0.000 0.746 1020 E HN 0.101 nan 8.360 nan 0.000 0.452 1021 M N -0.121 119.483 119.600 0.007 0.000 2.200 1021 M HA -0.080 4.400 4.480 0.000 0.000 0.265 1021 M C 2.263 178.557 176.300 -0.010 0.000 1.066 1021 M CA 1.133 56.433 55.300 0.001 0.000 1.127 1021 M CB -0.796 31.808 32.600 0.007 0.000 1.379 1021 M HN 0.274 nan 8.290 nan 0.000 0.420 1022 M N 0.779 120.378 119.600 -0.002 0.000 2.117 1022 M HA -0.145 4.335 4.480 0.000 0.000 0.262 1022 M C 1.901 178.177 176.300 -0.041 0.000 1.065 1022 M CA 1.863 57.156 55.300 -0.013 0.000 1.114 1022 M CB -0.322 32.300 32.600 0.036 0.000 1.361 1022 M HN 0.084 nan 8.290 nan 0.000 0.408 1023 K N -0.328 120.063 120.400 -0.015 0.000 2.147 1023 K HA -0.176 4.144 4.320 0.000 0.000 0.205 1023 K C 1.930 178.512 176.600 -0.030 0.000 1.049 1023 K CA 1.742 58.018 56.287 -0.018 0.000 0.936 1023 K CB -0.263 32.240 32.500 0.004 0.000 0.722 1023 K HN 0.543 nan 8.250 nan 0.000 0.446 1024 E N 0.835 121.019 120.200 -0.027 0.000 2.072 1024 E HA -0.128 4.223 4.350 0.000 0.000 0.191 1024 E C 2.016 178.585 176.600 -0.052 0.000 0.985 1024 E CA 0.783 57.167 56.400 -0.027 0.000 0.801 1024 E CB -0.039 29.651 29.700 -0.016 0.000 0.750 1024 E HN 0.234 nan 8.360 nan 0.000 0.452 1025 L N 0.692 121.865 121.223 -0.083 0.000 2.131 1025 L HA -0.164 4.177 4.340 0.000 0.000 0.210 1025 L C 2.254 178.999 176.870 -0.209 0.000 1.092 1025 L CA 0.736 55.493 54.840 -0.139 0.000 0.759 1025 L CB -0.271 41.685 42.059 -0.172 0.000 0.903 1025 L HN 0.184 nan 8.230 nan 0.000 0.435 1026 L N -1.285 119.816 121.223 -0.202 0.000 2.465 1026 L HA -0.087 4.253 4.340 0.000 0.000 0.224 1026 L C 2.523 179.351 176.870 -0.070 0.000 1.145 1026 L CA 0.006 54.723 54.840 -0.205 0.000 0.834 1026 L CB -0.431 41.520 42.059 -0.179 0.000 0.944 1026 L HN 0.181 nan 8.230 nan 0.000 0.451 1027 S N -0.067 115.607 115.700 -0.043 0.000 2.401 1027 S HA -0.187 4.283 4.470 0.000 0.000 0.236 1027 S C 0.965 175.574 174.600 0.016 0.000 1.058 1027 S CA 1.290 59.491 58.200 0.002 0.000 1.151 1027 S CB -0.187 63.015 63.200 0.003 0.000 1.049 1027 S HN 0.203 nan 8.310 nan 0.000 0.432 1028 V N 1.520 121.439 119.914 0.009 0.000 2.327 1028 V HA 0.281 4.401 4.120 0.000 0.000 0.272 1028 V C -1.284 174.852 176.094 0.069 0.000 1.019 1028 V CA -0.642 61.654 62.300 -0.007 0.000 0.814 1028 V CB 0.916 32.737 31.823 -0.003 0.000 1.040 1028 V HN 0.441 nan 8.190 nan 0.000 0.440 1029 Y N 5.936 126.178 120.300 -0.097 0.000 2.594 1029 Y HA 0.469 5.019 4.550 0.000 0.000 0.342 1029 Y C -0.500 175.396 175.900 -0.006 0.000 1.010 1029 Y CA -2.101 55.953 58.100 -0.076 0.000 1.270 1029 Y CB 0.653 39.013 38.460 -0.168 0.000 1.125 1029 Y HN 0.535 nan 8.280 nan 0.000 0.513 1030 F N 6.697 126.746 119.950 0.166 0.000 2.427 1030 F HA 0.502 5.029 4.527 0.000 0.000 0.352 1030 F C -0.736 175.064 175.800 -0.001 0.000 1.100 1030 F CA -1.315 56.726 58.000 0.068 0.000 1.191 1030 F CB 0.355 39.459 39.000 0.174 0.000 1.128 1030 F HN 0.311 nan 8.300 nan 0.000 0.533 1031 I N 7.597 127.798 120.570 -0.615 0.000 2.509 1031 I HA 0.487 4.657 4.170 0.000 0.000 0.293 1031 I C -0.515 175.081 176.117 -0.868 0.000 1.020 1031 I CA -0.653 60.192 61.300 -0.759 0.000 1.088 1031 I CB 1.908 39.567 38.000 -0.569 0.000 1.267 1031 I HN 0.617 nan 8.210 nan 0.000 0.430 1032 M N 3.635 122.853 119.600 -0.637 0.000 2.490 1032 M HA 0.566 5.047 4.480 0.000 0.000 0.286 1032 M C -1.576 174.677 176.300 -0.079 0.000 1.185 1032 M CA -0.341 54.766 55.300 -0.321 0.000 0.912 1032 M CB 2.615 35.027 32.600 -0.313 0.000 1.744 1032 M HN 0.722 nan 8.290 nan 0.000 0.494 1033 G N 0.169 108.962 108.800 -0.011 0.000 2.630 1033 G HA2 0.479 4.439 3.960 0.000 0.000 0.296 1033 G HA3 0.479 4.439 3.960 0.000 0.000 0.296 1033 G C 0.477 175.454 174.900 0.128 0.000 1.285 1033 G CA 0.004 45.139 45.100 0.058 0.000 0.958 1033 G HN 0.863 nan 8.290 nan 0.000 0.479 1034 S N -0.084 115.642 115.700 0.043 0.000 2.419 1034 S HA -0.168 4.302 4.470 0.000 0.000 0.233 1034 S C 1.532 176.077 174.600 -0.091 0.000 1.016 1034 S CA 1.608 59.685 58.200 -0.206 0.000 0.974 1034 S CB -0.292 62.647 63.200 -0.436 0.000 0.786 1034 S HN 0.663 nan 8.310 nan 0.000 0.492 1035 N N 1.304 119.975 118.700 -0.049 0.000 2.362 1035 N HA 0.099 4.839 4.740 0.000 0.000 0.204 1035 N C 0.070 175.574 175.510 -0.010 0.000 1.166 1035 N CA 0.041 53.072 53.050 -0.031 0.000 0.831 1035 N CB -1.105 37.364 38.487 -0.031 0.000 1.008 1035 N HN 0.639 nan 8.380 nan 0.000 0.472 1036 N N -1.322 117.384 118.700 0.009 0.000 2.205 1036 N HA 0.040 4.780 4.740 0.000 0.000 0.201 1036 N C -0.585 174.963 175.510 0.064 0.000 1.128 1036 N CA 0.006 53.076 53.050 0.033 0.000 0.867 1036 N CB 0.742 39.250 38.487 0.034 0.000 0.996 1036 N HN 0.107 nan 8.380 nan 0.000 0.503 1037 T N -1.001 113.583 114.554 0.051 0.000 2.889 1037 T HA 0.257 4.608 4.350 0.000 0.000 0.315 1037 T C -0.498 174.219 174.700 0.028 0.000 1.291 1037 T CA -0.599 61.537 62.100 0.060 0.000 1.028 1037 T CB 1.493 70.420 68.868 0.098 0.000 1.235 1037 T HN -0.160 nan 8.240 nan 0.000 0.491 1038 K N 1.079 121.496 120.400 0.028 0.000 2.367 1038 K HA 0.463 4.783 4.320 0.000 0.000 0.194 1038 K C 0.891 177.499 176.600 0.013 0.000 1.027 1038 K CA -0.168 56.127 56.287 0.014 0.000 1.075 1038 K CB 0.568 33.076 32.500 0.014 0.000 0.845 1038 K HN 0.586 nan 8.250 nan 0.000 0.529 1039 A N 1.499 124.334 122.820 0.025 0.000 2.301 1039 A HA 0.131 4.451 4.320 0.000 0.000 0.287 1039 A C -0.665 176.931 177.584 0.020 0.000 1.274 1039 A CA -0.422 51.631 52.037 0.025 0.000 0.865 1039 A CB 0.192 19.215 19.000 0.038 0.000 1.324 1039 A HN 0.147 nan 8.150 nan 0.000 0.508 1040 D N -0.530 119.885 120.400 0.025 0.000 2.358 1040 D HA 0.319 4.959 4.640 0.000 0.000 0.258 1040 D C -1.760 174.568 176.300 0.047 0.000 1.223 1040 D CA -1.255 52.758 54.000 0.020 0.000 0.886 1040 D CB 0.829 41.645 40.800 0.027 0.000 1.120 1040 D HN 0.055 nan 8.370 nan 0.000 0.482 1041 P HA -0.239 nan 4.420 nan 0.000 0.215 1041 P C 1.437 178.896 177.300 0.265 0.000 1.163 1041 P CA 0.753 63.896 63.100 0.071 0.000 0.894 1041 P CB 0.191 31.726 31.700 -0.275 0.000 0.791 1042 V N -0.772 119.306 119.914 0.274 0.000 2.343 1042 V HA -0.248 3.872 4.120 0.000 0.000 0.247 1042 V C 2.298 178.484 176.094 0.154 0.000 1.051 1042 V CA 2.563 65.033 62.300 0.283 0.000 1.036 1042 V CB -1.776 30.179 31.823 0.219 0.000 0.654 1042 V HN 0.219 nan 8.190 nan 0.000 0.451 1043 T N -0.053 114.568 114.554 0.112 0.000 2.788 1043 T HA -0.159 4.191 4.350 0.000 0.000 0.268 1043 T C 1.938 176.688 174.700 0.084 0.000 1.044 1043 T CA 1.604 63.749 62.100 0.075 0.000 1.139 1043 T CB -0.212 68.689 68.868 0.054 0.000 0.867 1043 T HN 0.305 nan 8.240 nan 0.000 0.454 1044 V N 1.190 121.177 119.914 0.122 0.000 2.343 1044 V HA -0.137 3.983 4.120 0.000 0.000 0.247 1044 V C 2.654 178.854 176.094 0.175 0.000 1.051 1044 V CA 1.246 63.630 62.300 0.141 0.000 1.036 1044 V CB -0.695 31.250 31.823 0.204 0.000 0.654 1044 V HN 0.319 nan 8.190 nan 0.000 0.451 1045 V N -0.319 119.726 119.914 0.218 0.000 2.343 1045 V HA -0.319 3.801 4.120 0.000 0.000 0.247 1045 V C 2.466 178.589 176.094 0.049 0.000 1.051 1045 V CA 2.062 64.459 62.300 0.162 0.000 1.036 1045 V CB -0.758 31.032 31.823 -0.055 0.000 0.654 1045 V HN 0.588 nan 8.190 nan 0.000 0.451 1046 Q N -0.180 119.639 119.800 0.033 0.000 2.084 1046 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 1046 Q C 2.348 178.352 176.000 0.007 0.000 0.978 1046 Q CA 1.607 57.416 55.803 0.009 0.000 0.844 1046 Q CB -0.237 28.509 28.738 0.013 0.000 0.898 1046 Q HN 0.597 nan 8.270 nan 0.000 0.426 1047 K N 0.339 120.745 120.400 0.010 0.000 2.097 1047 K HA -0.090 4.230 4.320 0.000 0.000 0.205 1047 K C 2.116 178.692 176.600 -0.039 0.000 1.050 1047 K CA 1.045 57.326 56.287 -0.010 0.000 0.938 1047 K CB -0.144 32.351 32.500 -0.008 0.000 0.718 1047 K HN 0.143 nan 8.250 nan 0.000 0.442 1048 A N 1.349 124.125 122.820 -0.073 0.000 1.902 1048 A HA -0.131 4.189 4.320 0.000 0.000 0.217 1048 A C 2.098 179.654 177.584 -0.047 0.000 1.181 1048 A CA 1.260 53.200 52.037 -0.161 0.000 0.623 1048 A CB -0.577 18.180 19.000 -0.404 0.000 0.818 1048 A HN 0.147 nan 8.150 nan 0.000 0.443 1049 L N -0.798 120.429 121.223 0.007 0.000 2.056 1049 L HA -0.150 4.190 4.340 0.000 0.000 0.207 1049 L C 2.610 179.485 176.870 0.009 0.000 1.078 1049 L CA 1.791 56.647 54.840 0.027 0.000 0.749 1049 L CB -0.391 41.682 42.059 0.023 0.000 0.901 1049 L HN 0.436 nan 8.230 nan 0.000 0.433 1050 K N 0.347 120.746 120.400 -0.001 0.000 2.097 1050 K HA -0.144 4.176 4.320 0.000 0.000 0.206 1050 K C 1.983 178.581 176.600 -0.004 0.000 1.049 1050 K CA 1.390 57.676 56.287 -0.002 0.000 0.933 1050 K CB -0.220 32.277 32.500 -0.004 0.000 0.717 1050 K HN 0.337 nan 8.250 nan 0.000 0.442 1051 G N -0.776 108.018 108.800 -0.010 0.000 2.448 1051 G HA2 -0.005 3.955 3.960 0.000 0.000 0.218 1051 G HA3 -0.005 3.955 3.960 0.000 0.000 0.218 1051 G C 0.904 175.807 174.900 0.004 0.000 1.135 1051 G CA 0.773 45.868 45.100 -0.007 0.000 0.784 1051 G HN 0.535 nan 8.290 nan 0.000 0.543 1052 G N -1.735 107.070 108.800 0.009 0.000 2.834 1052 G HA2 0.307 4.267 3.960 0.000 0.000 0.217 1052 G HA3 0.307 4.267 3.960 0.000 0.000 0.217 1052 G C 0.332 175.249 174.900 0.030 0.000 0.974 1052 G CA 0.109 45.220 45.100 0.019 0.000 0.826 1052 G HN 1.014 nan 8.290 nan 0.000 0.584 1053 A N 0.928 123.769 122.820 0.035 0.000 2.540 1053 A HA 0.545 4.865 4.320 0.000 0.000 0.239 1053 A C 1.609 179.233 177.584 0.067 0.000 1.061 1053 A CA 1.605 53.684 52.037 0.070 0.000 0.758 1053 A CB 0.264 19.347 19.000 0.137 0.000 0.991 1053 A HN 1.304 nan 8.150 nan 0.000 0.502 1054 T N -0.137 114.446 114.554 0.048 0.000 3.044 1054 T HA 0.416 4.766 4.350 0.000 0.000 0.250 1054 T C 0.119 174.804 174.700 -0.024 0.000 1.081 1054 T CA 0.401 62.505 62.100 0.006 0.000 1.040 1054 T CB -0.194 68.661 68.868 -0.023 0.000 0.962 1054 T HN 0.684 nan 8.240 nan 0.000 0.506 1055 L N 0.245 121.470 121.223 0.004 0.000 2.556 1055 L HA 0.644 4.984 4.340 0.000 0.000 0.257 1055 L C -2.193 174.792 176.870 0.190 0.000 0.955 1055 L CA -1.375 53.419 54.840 -0.077 0.000 0.850 1055 L CB 2.285 44.019 42.059 -0.542 0.000 1.398 1055 L HN 0.304 nan 8.230 nan 0.000 0.412 1056 Y N 2.753 123.108 120.300 0.093 0.000 2.442 1056 Y HA 0.637 5.187 4.550 0.000 0.000 0.344 1056 Y C -1.215 174.757 175.900 0.121 0.000 0.976 1056 Y CA -0.374 57.836 58.100 0.183 0.000 1.040 1056 Y CB 1.715 40.288 38.460 0.190 0.000 1.228 1056 Y HN 0.723 nan 8.280 nan 0.000 0.451 1057 Q N 6.617 125.859 119.800 -0.930 0.000 2.333 1057 Q HA 0.301 4.641 4.340 0.000 0.000 0.268 1057 Q C -1.890 173.398 176.000 -1.187 0.000 1.007 1057 Q CA -0.949 54.369 55.803 -0.808 0.000 0.810 1057 Q CB 1.213 29.692 28.738 -0.433 0.000 1.264 1057 Q HN 0.756 nan 8.270 nan 0.000 0.452 1058 F N 4.731 124.116 119.950 -0.942 0.000 2.438 1058 F HA 0.324 4.851 4.527 0.000 0.000 0.360 1058 F C -0.587 175.036 175.800 -0.295 0.000 1.118 1058 F CA -0.175 57.543 58.000 -0.470 0.000 1.164 1058 F CB 0.449 39.290 39.000 -0.264 0.000 1.131 1058 F HN 0.495 nan 8.300 nan 0.000 0.527 1059 R N 5.371 125.460 120.500 -0.686 0.000 2.467 1059 R HA 0.277 4.617 4.340 0.000 0.000 0.299 1059 R C -1.485 174.497 176.300 -0.530 0.000 1.120 1059 R CA -0.540 55.253 56.100 -0.512 0.000 0.940 1059 R CB 0.802 30.888 30.300 -0.355 0.000 1.161 1059 R HN 0.628 nan 8.270 nan 0.000 0.506 1060 E N 5.042 124.909 120.200 -0.555 0.000 2.346 1060 E HA 0.227 4.577 4.350 0.000 0.000 0.239 1060 E C -1.536 174.978 176.600 -0.144 0.000 0.943 1060 E CA -0.455 55.743 56.400 -0.336 0.000 0.751 1060 E CB 0.571 30.052 29.700 -0.365 0.000 1.241 1060 E HN 0.590 nan 8.360 nan 0.000 0.423 1061 K N 1.585 121.922 120.400 -0.106 0.000 2.533 1061 K HA 0.899 5.219 4.320 0.000 0.000 0.272 1061 K C -0.379 176.195 176.600 -0.043 0.000 0.985 1061 K CA -0.886 55.367 56.287 -0.058 0.000 0.876 1061 K CB 1.690 34.156 32.500 -0.057 0.000 1.452 1061 K HN 0.511 nan 8.250 nan 0.000 0.439 1062 G N -0.576 108.208 108.800 -0.027 0.000 2.515 1062 G HA2 0.076 4.036 3.960 0.000 0.000 0.686 1062 G HA3 0.076 4.036 3.960 0.000 0.000 0.686 1062 G C 0.548 175.440 174.900 -0.013 0.000 1.274 1062 G CA -0.276 44.811 45.100 -0.021 0.000 0.874 1062 G HN 0.921 nan 8.290 nan 0.000 0.631 1063 G N -0.801 107.993 108.800 -0.010 0.000 2.507 1063 G HA2 -0.134 3.826 3.960 0.000 0.000 0.221 1063 G HA3 -0.134 3.826 3.960 0.000 0.000 0.221 1063 G C 1.063 175.960 174.900 -0.005 0.000 1.119 1063 G CA 1.762 46.858 45.100 -0.006 0.000 0.751 1063 G HN 0.835 nan 8.290 nan 0.000 0.574 1064 D N 0.304 120.698 120.400 -0.009 0.000 2.402 1064 D HA 0.386 5.026 4.640 0.000 0.000 0.216 1064 D C 1.214 177.506 176.300 -0.012 0.000 1.128 1064 D CA -0.017 53.977 54.000 -0.010 0.000 0.833 1064 D CB 0.182 40.974 40.800 -0.013 0.000 0.971 1064 D HN 0.245 nan 8.370 nan 0.000 0.503 1065 A N 0.552 123.367 122.820 -0.009 0.000 2.425 1065 A HA 0.335 4.655 4.320 0.000 0.000 0.242 1065 A C 0.476 178.071 177.584 0.018 0.000 1.077 1065 A CA -0.154 51.881 52.037 -0.003 0.000 0.781 1065 A CB 0.377 19.372 19.000 -0.007 0.000 1.020 1065 A HN 0.302 nan 8.150 nan 0.000 0.494 1066 L N 1.146 122.393 121.223 0.040 0.000 2.452 1066 L HA 0.431 4.772 4.340 0.000 0.000 0.267 1066 L C 1.060 177.985 176.870 0.092 0.000 1.188 1066 L CA 0.029 54.910 54.840 0.068 0.000 0.821 1066 L CB 0.807 42.933 42.059 0.112 0.000 1.102 1066 L HN 0.977 nan 8.230 nan 0.000 0.470 1067 T N -1.447 113.156 114.554 0.082 0.000 2.838 1067 T HA 0.723 5.073 4.350 0.000 0.000 0.292 1067 T C 0.350 175.099 174.700 0.082 0.000 1.113 1067 T CA -0.150 61.998 62.100 0.081 0.000 1.008 1067 T CB 1.610 70.510 68.868 0.053 0.000 1.259 1067 T HN 0.994 nan 8.240 nan 0.000 0.520 1068 G N 0.913 109.757 108.800 0.074 0.000 2.614 1068 G HA2 -0.374 3.586 3.960 0.000 0.000 0.303 1068 G HA3 -0.374 3.586 3.960 0.000 0.000 0.303 1068 G C 0.759 175.703 174.900 0.074 0.000 1.270 1068 G CA 1.064 46.202 45.100 0.064 0.000 0.988 1068 G HN 1.217 nan 8.290 nan 0.000 0.551 1069 E N 0.434 120.670 120.200 0.059 0.000 2.110 1069 E HA -0.025 4.326 4.350 0.000 0.000 0.193 1069 E C 2.921 179.569 176.600 0.079 0.000 0.988 1069 E CA 1.890 58.325 56.400 0.058 0.000 0.804 1069 E CB -0.470 29.255 29.700 0.042 0.000 0.745 1069 E HN 0.897 nan 8.360 nan 0.000 0.458 1070 A N 1.607 124.477 122.820 0.083 0.000 1.908 1070 A HA -0.233 4.087 4.320 0.000 0.000 0.218 1070 A C 2.212 179.902 177.584 0.177 0.000 1.181 1070 A CA 1.730 53.829 52.037 0.103 0.000 0.627 1070 A CB -0.621 18.423 19.000 0.075 0.000 0.818 1070 A HN 0.289 nan 8.150 nan 0.000 0.445 1071 R N -0.242 120.372 120.500 0.190 0.000 2.066 1071 R HA -0.053 4.287 4.340 0.000 0.000 0.232 1071 R C 1.944 178.411 176.300 0.279 0.000 1.131 1071 R CA 1.755 58.037 56.100 0.304 0.000 0.955 1071 R CB -0.404 30.050 30.300 0.257 0.000 0.851 1071 R HN 0.522 nan 8.270 nan 0.000 0.432 1072 I N 1.065 121.725 120.570 0.150 0.000 2.226 1072 I HA -0.256 3.914 4.170 0.000 0.000 0.245 1072 I C 2.111 178.239 176.117 0.019 0.000 1.100 1072 I CA 1.099 62.432 61.300 0.055 0.000 1.374 1072 I CB -0.217 37.806 38.000 0.038 0.000 1.057 1072 I HN 0.113 nan 8.210 nan 0.000 0.413 1073 K N 0.327 120.771 120.400 0.074 0.000 2.148 1073 K HA -0.152 4.169 4.320 0.000 0.000 0.204 1073 K C 2.020 178.691 176.600 0.118 0.000 1.050 1073 K CA 1.295 57.621 56.287 0.066 0.000 0.942 1073 K CB -0.604 31.944 32.500 0.079 0.000 0.724 1073 K HN 0.232 nan 8.250 nan 0.000 0.446 1074 F N 1.871 121.848 119.950 0.044 0.000 2.146 1074 F HA -0.061 4.466 4.527 0.000 0.000 0.298 1074 F C 2.079 177.893 175.800 0.024 0.000 1.096 1074 F CA 0.945 59.004 58.000 0.099 0.000 1.275 1074 F CB -0.609 38.530 39.000 0.231 0.000 1.008 1074 F HN -0.018 nan 8.300 nan 0.000 0.480 1075 A N 0.388 122.985 122.820 -0.372 0.000 1.902 1075 A HA -0.206 4.114 4.320 0.000 0.000 0.217 1075 A C 2.163 179.404 177.584 -0.571 0.000 1.181 1075 A CA 1.865 53.337 52.037 -0.942 0.000 0.623 1075 A CB -0.928 17.405 19.000 -1.112 0.000 0.818 1075 A HN 0.553 nan 8.150 nan 0.000 0.443 1076 E N -0.160 119.827 120.200 -0.355 0.000 2.110 1076 E HA -0.196 4.154 4.350 0.000 0.000 0.193 1076 E C 2.046 178.473 176.600 -0.290 0.000 0.988 1076 E CA 1.351 57.563 56.400 -0.312 0.000 0.804 1076 E CB -0.173 29.423 29.700 -0.173 0.000 0.745 1076 E HN 0.591 nan 8.360 nan 0.000 0.458 1077 K N 0.478 120.765 120.400 -0.189 0.000 2.097 1077 K HA -0.058 4.262 4.320 0.000 0.000 0.205 1077 K C 2.203 178.691 176.600 -0.187 0.000 1.050 1077 K CA 0.946 57.162 56.287 -0.119 0.000 0.938 1077 K CB -0.067 32.450 32.500 0.028 0.000 0.718 1077 K HN 0.034 nan 8.250 nan 0.000 0.442 1078 A N 1.380 124.023 122.820 -0.294 0.000 1.930 1078 A HA -0.223 4.097 4.320 0.000 0.000 0.217 1078 A C 2.119 179.507 177.584 -0.326 0.000 1.175 1078 A CA 1.335 53.200 52.037 -0.285 0.000 0.627 1078 A CB -0.454 18.397 19.000 -0.248 0.000 0.815 1078 A HN 0.334 nan 8.150 nan 0.000 0.443 1079 Q N -0.557 118.832 119.800 -0.686 0.000 2.124 1079 Q HA -0.118 4.223 4.340 0.000 0.000 0.202 1079 Q C 2.163 177.887 176.000 -0.459 0.000 0.977 1079 Q CA 1.432 56.616 55.803 -1.032 0.000 0.850 1079 Q CB -0.315 27.557 28.738 -1.443 0.000 0.901 1079 Q HN 0.614 nan 8.270 nan 0.000 0.429 1080 A N 0.631 123.251 122.820 -0.332 0.000 1.933 1080 A HA -0.101 4.219 4.320 0.000 0.000 0.218 1080 A C 2.248 179.746 177.584 -0.142 0.000 1.175 1080 A CA 1.559 53.477 52.037 -0.197 0.000 0.628 1080 A CB -0.855 18.057 19.000 -0.148 0.000 0.814 1080 A HN 0.540 nan 8.150 nan 0.000 0.444 1081 A N -0.989 121.747 122.820 -0.140 0.000 1.902 1081 A HA -0.166 4.154 4.320 0.000 0.000 0.217 1081 A C 2.292 179.829 177.584 -0.079 0.000 1.181 1081 A CA 1.659 53.639 52.037 -0.095 0.000 0.623 1081 A CB -1.258 17.684 19.000 -0.098 0.000 0.818 1081 A HN 0.592 nan 8.150 nan 0.000 0.443 1082 C N -1.181 118.068 119.300 -0.085 0.000 2.429 1082 C HA -0.057 4.403 4.460 0.000 0.000 0.277 1082 C C 2.813 177.773 174.990 -0.050 0.000 1.262 1082 C CA 1.201 60.208 59.018 -0.018 0.000 1.733 1082 C CB -1.277 26.521 27.740 0.097 0.000 2.010 1082 C HN 0.745 nan 8.230 nan 0.000 0.483 1083 R N 1.223 121.667 120.500 -0.094 0.000 2.081 1083 R HA -0.154 4.186 4.340 0.000 0.000 0.235 1083 R C 1.994 178.251 176.300 -0.071 0.000 1.131 1083 R CA 1.755 57.792 56.100 -0.105 0.000 0.960 1083 R CB -0.323 29.910 30.300 -0.112 0.000 0.856 1083 R HN 0.584 nan 8.270 nan 0.000 0.436 1084 E N -0.385 119.782 120.200 -0.056 0.000 2.153 1084 E HA -0.147 4.204 4.350 0.000 0.000 0.194 1084 E C 1.558 178.145 176.600 -0.022 0.000 0.988 1084 E CA 1.158 57.538 56.400 -0.033 0.000 0.811 1084 E CB 0.016 29.697 29.700 -0.032 0.000 0.746 1084 E HN 0.505 nan 8.360 nan 0.000 0.466 1085 A N 0.047 122.853 122.820 -0.024 0.000 2.251 1085 A HA 0.280 4.601 4.320 0.000 0.000 0.209 1085 A C 1.577 179.154 177.584 -0.011 0.000 1.187 1085 A CA 0.642 52.672 52.037 -0.010 0.000 0.823 1085 A CB -0.130 18.869 19.000 -0.002 0.000 0.846 1085 A HN 0.287 nan 8.150 nan 0.000 0.486 1086 G N -0.844 107.936 108.800 -0.033 0.000 2.221 1086 G HA2 -0.159 3.801 3.960 0.000 0.000 0.265 1086 G HA3 -0.159 3.801 3.960 0.000 0.000 0.265 1086 G C -0.025 174.850 174.900 -0.042 0.000 1.041 1086 G CA 0.378 45.447 45.100 -0.051 0.000 0.807 1086 G HN 0.842 nan 8.290 nan 0.000 0.502 1087 V N 0.352 120.251 119.914 -0.025 0.000 2.628 1087 V HA 0.564 4.684 4.120 0.000 0.000 0.306 1087 V C -1.779 174.333 176.094 0.030 0.000 1.045 1087 V CA -1.879 60.428 62.300 0.011 0.000 0.905 1087 V CB 2.189 34.045 31.823 0.055 0.000 0.997 1087 V HN 0.116 nan 8.190 nan 0.000 0.436 1088 P HA 0.187 nan 4.420 nan 0.000 0.271 1088 P C -1.113 176.290 177.300 0.172 0.000 1.218 1088 P CA -0.071 63.064 63.100 0.059 0.000 0.780 1088 P CB 0.306 32.007 31.700 0.002 0.000 0.901 1089 F N 4.312 124.286 119.950 0.039 0.000 2.388 1089 F HA 0.437 4.964 4.527 0.000 0.000 0.358 1089 F C -0.921 174.926 175.800 0.077 0.000 1.122 1089 F CA -0.759 57.305 58.000 0.106 0.000 1.056 1089 F CB 0.382 39.424 39.000 0.071 0.000 1.155 1089 F HN 0.065 nan 8.300 nan 0.000 0.461 1090 I N 7.031 127.386 120.570 -0.359 0.000 2.460 1090 I HA 0.389 4.559 4.170 0.000 0.000 0.298 1090 I C -0.507 175.310 176.117 -0.500 0.000 0.989 1090 I CA -1.011 60.121 61.300 -0.281 0.000 1.173 1090 I CB 1.475 39.452 38.000 -0.037 0.000 1.338 1090 I HN 0.239 nan 8.210 nan 0.000 0.456 1091 V N 5.242 124.993 119.914 -0.272 0.000 2.483 1091 V HA 0.315 4.435 4.120 0.000 0.000 0.295 1091 V C 0.111 176.190 176.094 -0.025 0.000 1.035 1091 V CA -0.789 61.420 62.300 -0.152 0.000 0.896 1091 V CB 1.919 33.723 31.823 -0.030 0.000 0.986 1091 V HN 0.769 nan 8.190 nan 0.000 0.447 1092 N N 3.513 122.203 118.700 -0.016 0.000 2.479 1092 N HA 0.260 5.000 4.740 0.000 0.000 0.285 1092 N C 0.491 176.015 175.510 0.024 0.000 1.075 1092 N CA 0.209 53.265 53.050 0.011 0.000 0.967 1092 N CB 0.932 39.380 38.487 -0.066 0.000 1.137 1092 N HN 0.717 nan 8.380 nan 0.000 0.472 1093 D N -0.301 120.115 120.400 0.027 0.000 4.082 1093 D HA -0.278 4.362 4.640 0.000 0.000 0.219 1093 D C -0.582 175.728 176.300 0.017 0.000 1.343 1093 D CA 1.587 55.594 54.000 0.012 0.000 2.348 1093 D CB -1.024 39.782 40.800 0.009 0.000 1.236 1093 D HN 0.690 nan 8.370 nan 0.000 0.406 1094 D N 1.358 121.782 120.400 0.040 0.000 2.398 1094 D HA 0.160 4.800 4.640 0.000 0.000 0.250 1094 D C 1.507 177.833 176.300 0.043 0.000 1.287 1094 D CA 0.048 54.078 54.000 0.049 0.000 0.992 1094 D CB 0.732 41.582 40.800 0.084 0.000 1.071 1094 D HN 0.019 nan 8.370 nan 0.000 0.514 1095 V N 4.072 124.001 119.914 0.025 0.000 2.343 1095 V HA -0.281 3.839 4.120 0.000 0.000 0.247 1095 V C 2.045 178.155 176.094 0.028 0.000 1.051 1095 V CA 1.684 63.995 62.300 0.019 0.000 1.036 1095 V CB -0.363 31.463 31.823 0.006 0.000 0.654 1095 V HN 0.457 nan 8.190 nan 0.000 0.451 1096 E N 0.382 120.599 120.200 0.029 0.000 2.077 1096 E HA -0.231 4.120 4.350 0.000 0.000 0.193 1096 E C 1.973 178.597 176.600 0.040 0.000 0.989 1096 E CA 1.251 57.669 56.400 0.031 0.000 0.800 1096 E CB -0.505 29.212 29.700 0.029 0.000 0.746 1096 E HN 0.443 nan 8.360 nan 0.000 0.452 1097 L N 0.771 122.027 121.223 0.054 0.000 2.017 1097 L HA -0.086 4.254 4.340 0.000 0.000 0.208 1097 L C 2.144 179.057 176.870 0.071 0.000 1.073 1097 L CA 2.061 56.941 54.840 0.067 0.000 0.745 1097 L CB -0.898 41.221 42.059 0.100 0.000 0.894 1097 L HN 0.129 nan 8.230 nan 0.000 0.432 1098 A N -0.502 122.362 122.820 0.073 0.000 1.908 1098 A HA -0.200 4.120 4.320 0.000 0.000 0.218 1098 A C 2.266 179.891 177.584 0.069 0.000 1.181 1098 A CA 2.191 54.276 52.037 0.079 0.000 0.627 1098 A CB -0.926 18.106 19.000 0.053 0.000 0.818 1098 A HN 0.520 nan 8.150 nan 0.000 0.445 1099 L N -0.493 120.758 121.223 0.047 0.000 2.027 1099 L HA -0.165 4.175 4.340 0.000 0.000 0.206 1099 L C 2.285 179.174 176.870 0.033 0.000 1.074 1099 L CA 1.157 56.018 54.840 0.036 0.000 0.745 1099 L CB -0.681 41.394 42.059 0.026 0.000 0.898 1099 L HN 0.366 nan 8.230 nan 0.000 0.433 1100 N N 0.369 119.087 118.700 0.031 0.000 2.223 1100 N HA -0.128 4.612 4.740 0.000 0.000 0.185 1100 N C 1.814 177.332 175.510 0.013 0.000 1.016 1100 N CA 1.259 54.321 53.050 0.020 0.000 0.863 1100 N CB -0.158 38.340 38.487 0.019 0.000 0.983 1100 N HN 0.347 nan 8.380 nan 0.000 0.429 1101 L N 0.493 121.732 121.223 0.025 0.000 2.558 1101 L HA 0.115 4.455 4.340 0.000 0.000 0.225 1101 L C 0.185 177.064 176.870 0.015 0.000 1.128 1101 L CA 0.156 54.999 54.840 0.007 0.000 0.868 1101 L CB -0.117 41.962 42.059 0.032 0.000 1.006 1101 L HN 0.056 nan 8.230 nan 0.000 0.454 1102 K N 0.037 120.461 120.400 0.040 0.000 3.162 1102 K HA -0.164 4.156 4.320 0.000 0.000 0.268 1102 K C 0.324 176.975 176.600 0.083 0.000 1.062 1102 K CA 0.234 56.547 56.287 0.044 0.000 0.769 1102 K CB -1.534 30.976 32.500 0.018 0.000 1.274 1102 K HN 0.367 nan 8.250 nan 0.000 0.478 1103 A N 0.563 123.471 122.820 0.145 0.000 2.366 1103 A HA 0.082 4.402 4.320 0.000 0.000 0.250 1103 A C 1.058 178.739 177.584 0.162 0.000 1.099 1103 A CA 0.114 52.308 52.037 0.262 0.000 0.794 1103 A CB 0.249 19.408 19.000 0.265 0.000 1.056 1103 A HN 0.313 nan 8.150 nan 0.000 0.499 1104 D N -0.276 120.230 120.400 0.175 0.000 2.348 1104 D HA 0.274 4.915 4.640 0.000 0.000 0.211 1104 D C 0.769 177.112 176.300 0.071 0.000 0.998 1104 D CA 1.554 55.615 54.000 0.103 0.000 0.873 1104 D CB 0.403 41.261 40.800 0.097 0.000 0.925 1104 D HN 0.758 nan 8.370 nan 0.000 0.524 1105 G N 0.140 108.977 108.800 0.063 0.000 2.441 1105 G HA2 0.474 4.435 3.960 0.000 0.000 0.294 1105 G HA3 0.474 4.435 3.960 0.000 0.000 0.294 1105 G C -1.952 172.969 174.900 0.035 0.000 1.393 1105 G CA -0.723 44.408 45.100 0.052 0.000 0.796 1105 G HN 0.075 nan 8.290 nan 0.000 0.494 1106 I N -0.551 120.043 120.570 0.040 0.000 2.769 1106 I HA 0.712 4.882 4.170 0.000 0.000 0.298 1106 I C -1.541 174.601 176.117 0.042 0.000 1.128 1106 I CA -1.087 60.230 61.300 0.028 0.000 1.031 1106 I CB 2.462 40.462 38.000 0.000 0.000 1.235 1106 I HN 0.755 nan 8.210 nan 0.000 0.423 1107 H N 6.987 126.048 119.070 -0.016 0.000 2.489 1107 H HA 0.708 5.264 4.556 0.000 0.000 0.343 1107 H C -1.178 174.119 175.328 -0.051 0.000 1.086 1107 H CA -0.496 55.537 56.048 -0.026 0.000 1.198 1107 H CB 1.408 31.196 29.762 0.044 0.000 1.490 1107 H HN 0.532 nan 8.280 nan 0.000 0.504 1108 I N 1.865 122.056 120.570 -0.633 0.000 2.934 1108 I HA 0.825 4.996 4.170 0.000 0.000 0.306 1108 I C -0.147 175.756 176.117 -0.357 0.000 1.110 1108 I CA -1.198 59.900 61.300 -0.337 0.000 1.019 1108 I CB 2.358 40.234 38.000 -0.206 0.000 1.227 1108 I HN 0.673 nan 8.210 nan 0.000 0.434 1109 G N 1.639 110.363 108.800 -0.126 0.000 2.705 1109 G HA2 0.292 4.252 3.960 0.000 0.000 0.299 1109 G HA3 0.292 4.252 3.960 0.000 0.000 0.299 1109 G C 0.066 174.949 174.900 -0.028 0.000 1.315 1109 G CA -0.384 44.695 45.100 -0.035 0.000 1.045 1109 G HN 0.657 nan 8.290 nan 0.000 0.517 1110 Q N -0.466 119.349 119.800 0.025 0.000 2.224 1110 Q HA -0.056 4.284 4.340 0.000 0.000 0.203 1110 Q C 1.621 177.615 176.000 -0.010 0.000 0.970 1110 Q CA 1.156 56.966 55.803 0.012 0.000 0.865 1110 Q CB 0.198 28.962 28.738 0.043 0.000 0.922 1110 Q HN 0.752 nan 8.270 nan 0.000 0.445 1111 E N 0.243 120.436 120.200 -0.011 0.000 2.476 1111 E HA 0.057 4.407 4.350 0.000 0.000 0.196 1111 E C -0.146 176.443 176.600 -0.019 0.000 1.029 1111 E CA -0.211 56.179 56.400 -0.017 0.000 0.896 1111 E CB 0.556 30.245 29.700 -0.019 0.000 1.012 1111 E HN 0.267 nan 8.360 nan 0.000 0.475 1112 D N 0.892 121.277 120.400 -0.024 0.000 2.496 1112 D HA 0.276 4.916 4.640 0.000 0.000 0.283 1112 D C 0.334 176.615 176.300 -0.031 0.000 1.214 1112 D CA -0.396 53.587 54.000 -0.027 0.000 1.089 1112 D CB 0.372 41.150 40.800 -0.036 0.000 1.141 1112 D HN 0.006 nan 8.370 nan 0.000 0.580 1113 A N 0.601 123.401 122.820 -0.032 0.000 2.520 1113 A HA -0.006 4.314 4.320 0.000 0.000 0.235 1113 A C 0.669 178.229 177.584 -0.041 0.000 1.065 1113 A CA -0.095 51.923 52.037 -0.031 0.000 0.764 1113 A CB -0.204 18.779 19.000 -0.028 0.000 1.002 1113 A HN 0.488 nan 8.150 nan 0.000 0.502 1114 N N 1.604 120.283 118.700 -0.034 0.000 2.412 1114 N HA 0.092 4.832 4.740 0.000 0.000 0.258 1114 N C 1.253 176.736 175.510 -0.046 0.000 1.236 1114 N CA 0.572 53.600 53.050 -0.037 0.000 0.882 1114 N CB 0.936 39.406 38.487 -0.028 0.000 1.066 1114 N HN 0.638 nan 8.380 nan 0.000 0.465 1115 A N 5.403 128.188 122.820 -0.058 0.000 1.940 1115 A HA -0.183 4.138 4.320 0.000 0.000 0.219 1115 A C 2.068 179.620 177.584 -0.054 0.000 1.176 1115 A CA 1.415 53.410 52.037 -0.070 0.000 0.631 1115 A CB -0.226 18.724 19.000 -0.084 0.000 0.814 1115 A HN 0.852 nan 8.150 nan 0.000 0.446 1116 K N -0.501 119.874 120.400 -0.041 0.000 2.057 1116 K HA -0.143 4.177 4.320 0.000 0.000 0.207 1116 K C 1.989 178.572 176.600 -0.028 0.000 1.049 1116 K CA 1.516 57.784 56.287 -0.032 0.000 0.931 1116 K CB -0.170 32.315 32.500 -0.026 0.000 0.714 1116 K HN 0.624 nan 8.250 nan 0.000 0.440 1117 E N 0.416 120.599 120.200 -0.027 0.000 2.077 1117 E HA -0.156 4.194 4.350 0.000 0.000 0.193 1117 E C 2.058 178.644 176.600 -0.023 0.000 0.989 1117 E CA 1.192 57.579 56.400 -0.022 0.000 0.800 1117 E CB 0.051 29.739 29.700 -0.020 0.000 0.746 1117 E HN 0.040 nan 8.360 nan 0.000 0.452 1118 V N 1.130 121.025 119.914 -0.032 0.000 2.358 1118 V HA -0.242 3.878 4.120 0.000 0.000 0.246 1118 V C 2.351 178.426 176.094 -0.031 0.000 1.047 1118 V CA 1.813 64.094 62.300 -0.033 0.000 1.035 1118 V CB -0.468 31.326 31.823 -0.050 0.000 0.658 1118 V HN 0.128 nan 8.190 nan 0.000 0.452 1119 R N 1.194 121.672 120.500 -0.036 0.000 2.103 1119 R HA -0.179 4.161 4.340 0.000 0.000 0.242 1119 R C 2.110 178.398 176.300 -0.019 0.000 1.142 1119 R CA 2.083 58.165 56.100 -0.031 0.000 0.960 1119 R CB -0.887 29.393 30.300 -0.033 0.000 0.858 1119 R HN 0.471 nan 8.270 nan 0.000 0.439 1120 A N -0.219 122.591 122.820 -0.017 0.000 1.897 1120 A HA 0.073 4.393 4.320 0.000 0.000 0.215 1120 A C 2.307 179.886 177.584 -0.007 0.000 1.181 1120 A CA 1.474 53.504 52.037 -0.011 0.000 0.620 1120 A CB -0.862 18.132 19.000 -0.011 0.000 0.821 1120 A HN 0.476 nan 8.150 nan 0.000 0.443 1121 A N 0.263 123.078 122.820 -0.008 0.000 2.066 1121 A HA 0.085 4.405 4.320 0.000 0.000 0.218 1121 A C 1.855 179.439 177.584 0.000 0.000 1.157 1121 A CA 1.211 53.245 52.037 -0.003 0.000 0.670 1121 A CB -0.644 18.353 19.000 -0.004 0.000 0.804 1121 A HN 0.955 nan 8.150 nan 0.000 0.453 1122 I N -4.587 115.982 120.570 -0.001 0.000 3.928 1122 I HA 0.466 4.636 4.170 0.000 0.000 0.335 1122 I C 1.118 177.240 176.117 0.007 0.000 1.325 1122 I CA 0.260 61.562 61.300 0.005 0.000 1.107 1122 I CB -0.563 37.439 38.000 0.003 0.000 1.014 1122 I HN 0.328 nan 8.210 nan 0.000 0.400 1123 G N 2.820 111.623 108.800 0.004 0.000 2.591 1123 G HA2 -0.335 3.625 3.960 0.000 0.000 0.298 1123 G HA3 -0.335 3.625 3.960 0.000 0.000 0.298 1123 G C 0.176 175.080 174.900 0.006 0.000 1.195 1123 G CA 0.719 45.823 45.100 0.006 0.000 0.989 1123 G HN 0.495 nan 8.290 nan 0.000 0.551 1124 D N 1.483 121.890 120.400 0.012 0.000 2.463 1124 D HA 0.303 4.943 4.640 0.000 0.000 0.224 1124 D C 1.376 177.688 176.300 0.020 0.000 1.174 1124 D CA 0.020 54.028 54.000 0.013 0.000 0.829 1124 D CB -0.015 40.794 40.800 0.014 0.000 0.993 1124 D HN 0.389 nan 8.370 nan 0.000 0.497 1125 M N 0.189 119.802 119.600 0.021 0.000 2.207 1125 M HA 0.143 4.624 4.480 0.000 0.000 0.311 1125 M C 0.790 177.107 176.300 0.029 0.000 1.127 1125 M CA 0.029 55.347 55.300 0.030 0.000 1.181 1125 M CB 1.104 33.723 32.600 0.032 0.000 1.409 1125 M HN -0.197 nan 8.290 nan 0.000 0.461 1126 I N 1.930 122.527 120.570 0.045 0.000 2.618 1126 I HA 0.036 4.206 4.170 0.000 0.000 0.284 1126 I C -0.573 175.570 176.117 0.043 0.000 1.146 1126 I CA -0.145 61.193 61.300 0.064 0.000 1.425 1126 I CB 0.400 38.462 38.000 0.102 0.000 1.383 1126 I HN 0.363 nan 8.210 nan 0.000 0.562 1127 L N 7.155 128.374 121.223 -0.007 0.000 2.349 1127 L HA 0.718 5.058 4.340 0.000 0.000 0.278 1127 L C -0.133 176.539 176.870 -0.330 0.000 0.996 1127 L CA 0.065 54.839 54.840 -0.111 0.000 0.825 1127 L CB 1.417 43.411 42.059 -0.108 0.000 1.243 1127 L HN 0.537 nan 8.230 nan 0.000 0.412 1128 G N 4.193 112.699 108.800 -0.491 0.000 2.416 1128 G HA2 0.650 4.610 3.960 0.000 0.000 0.329 1128 G HA3 0.650 4.610 3.960 0.000 0.000 0.329 1128 G C -1.679 172.745 174.900 -0.793 0.000 1.173 1128 G CA -0.510 43.895 45.100 -1.157 0.000 0.929 1128 G HN 0.498 nan 8.290 nan 0.000 0.475 1129 V N 1.014 120.540 119.914 -0.647 0.000 2.638 1129 V HA 0.688 4.809 4.120 0.000 0.000 0.306 1129 V C 0.417 176.372 176.094 -0.233 0.000 1.052 1129 V CA -0.973 61.056 62.300 -0.453 0.000 0.885 1129 V CB 1.545 33.206 31.823 -0.271 0.000 0.999 1129 V HN 1.128 nan 8.190 nan 0.000 0.424 1130 A N 3.549 126.267 122.820 -0.169 0.000 2.366 1130 A HA 0.879 5.199 4.320 0.000 0.000 0.272 1130 A C 0.226 177.729 177.584 -0.135 0.000 1.135 1130 A CA 0.244 52.267 52.037 -0.023 0.000 0.804 1130 A CB 0.602 19.677 19.000 0.124 0.000 1.064 1130 A HN 1.530 nan 8.150 nan 0.000 0.499 1131 A N 1.748 124.389 122.820 -0.297 0.000 2.475 1131 A HA 0.711 5.031 4.320 0.000 0.000 0.301 1131 A C -0.406 176.852 177.584 -0.542 0.000 1.059 1131 A CA -0.562 51.319 52.037 -0.260 0.000 0.710 1131 A CB 0.838 19.773 19.000 -0.109 0.000 1.288 1131 A HN 0.956 nan 8.150 nan 0.000 0.408 1132 H N -0.198 118.869 119.070 -0.006 0.000 3.360 1132 H HA 0.269 4.826 4.556 0.000 0.000 0.262 1132 H C 0.465 175.787 175.328 -0.010 0.000 1.149 1132 H CA 0.786 56.829 56.048 -0.008 0.000 1.181 1132 H CB 0.937 30.693 29.762 -0.010 0.000 1.564 1132 H HN 0.755 nan 8.280 nan 0.000 0.565 1133 T N -3.146 111.454 114.554 0.077 0.000 2.883 1133 T HA 0.243 4.593 4.350 0.000 0.000 0.296 1133 T C 1.013 175.723 174.700 0.015 0.000 1.117 1133 T CA -0.949 61.177 62.100 0.042 0.000 1.006 1133 T CB 2.020 70.913 68.868 0.042 0.000 1.191 1133 T HN -0.039 nan 8.240 nan 0.000 0.508 1134 M N 1.662 121.268 119.600 0.009 0.000 2.108 1134 M HA 0.010 4.490 4.480 0.000 0.000 0.261 1134 M C 2.179 178.480 176.300 0.001 0.000 1.066 1134 M CA 1.946 57.247 55.300 0.002 0.000 1.107 1134 M CB -1.316 31.285 32.600 0.002 0.000 1.356 1134 M HN 0.718 nan 8.290 nan 0.000 0.406 1135 S N 0.175 115.878 115.700 0.004 0.000 2.382 1135 S HA -0.164 4.307 4.470 0.000 0.000 0.228 1135 S C 1.813 176.413 174.600 -0.000 0.000 1.027 1135 S CA 1.629 59.830 58.200 0.002 0.000 0.991 1135 S CB -0.423 62.779 63.200 0.004 0.000 0.823 1135 S HN 0.607 nan 8.310 nan 0.000 0.469 1136 E N 0.361 120.565 120.200 0.006 0.000 2.150 1136 E HA -0.072 4.278 4.350 0.000 0.000 0.193 1136 E C 2.049 178.640 176.600 -0.015 0.000 0.985 1136 E CA 0.830 57.231 56.400 0.002 0.000 0.814 1136 E CB -0.087 29.629 29.700 0.026 0.000 0.752 1136 E HN 0.245 nan 8.360 nan 0.000 0.466 1137 V N 1.502 121.406 119.914 -0.015 0.000 2.307 1137 V HA -0.265 3.855 4.120 0.000 0.000 0.245 1137 V C 2.041 178.124 176.094 -0.018 0.000 1.045 1137 V CA 1.764 64.052 62.300 -0.021 0.000 1.024 1137 V CB -0.330 31.484 31.823 -0.015 0.000 0.651 1137 V HN 0.181 nan 8.190 nan 0.000 0.449 1138 K N -0.300 120.092 120.400 -0.012 0.000 2.097 1138 K HA -0.251 4.069 4.320 0.000 0.000 0.206 1138 K C 2.258 178.848 176.600 -0.016 0.000 1.049 1138 K CA 1.575 57.855 56.287 -0.011 0.000 0.933 1138 K CB -0.178 32.317 32.500 -0.007 0.000 0.717 1138 K HN 0.327 nan 8.250 nan 0.000 0.442 1139 Q N 0.952 120.742 119.800 -0.018 0.000 2.079 1139 Q HA -0.057 4.284 4.340 0.000 0.000 0.200 1139 Q C 1.869 177.850 176.000 -0.032 0.000 0.974 1139 Q CA 1.748 57.538 55.803 -0.021 0.000 0.840 1139 Q CB -0.231 28.495 28.738 -0.019 0.000 0.898 1139 Q HN 0.288 nan 8.270 nan 0.000 0.430 1140 A N 0.414 123.210 122.820 -0.040 0.000 1.902 1140 A HA -0.243 4.077 4.320 0.000 0.000 0.217 1140 A C 2.052 179.605 177.584 -0.053 0.000 1.181 1140 A CA 1.763 53.764 52.037 -0.060 0.000 0.623 1140 A CB -0.798 18.156 19.000 -0.077 0.000 0.818 1140 A HN 0.608 nan 8.150 nan 0.000 0.443 1141 E N -0.348 119.830 120.200 -0.037 0.000 2.077 1141 E HA -0.259 4.091 4.350 0.000 0.000 0.193 1141 E C 2.037 178.623 176.600 -0.024 0.000 0.989 1141 E CA 1.404 57.788 56.400 -0.026 0.000 0.800 1141 E CB -0.178 29.514 29.700 -0.015 0.000 0.746 1141 E HN 0.761 nan 8.360 nan 0.000 0.452 1142 E N 0.027 120.213 120.200 -0.022 0.000 2.110 1142 E HA -0.204 4.147 4.350 0.000 0.000 0.193 1142 E C 1.191 177.777 176.600 -0.024 0.000 0.988 1142 E CA 1.388 57.776 56.400 -0.019 0.000 0.804 1142 E CB 0.053 29.743 29.700 -0.017 0.000 0.745 1142 E HN 0.257 nan 8.360 nan 0.000 0.458 1143 D N -0.856 119.525 120.400 -0.032 0.000 2.348 1143 D HA 0.003 4.643 4.640 0.000 0.000 0.216 1143 D C 1.064 177.340 176.300 -0.040 0.000 0.970 1143 D CA 1.156 55.134 54.000 -0.037 0.000 0.889 1143 D CB 0.547 41.319 40.800 -0.047 0.000 0.912 1143 D HN 0.422 nan 8.370 nan 0.000 0.524 1144 G N -0.029 108.747 108.800 -0.039 0.000 2.138 1144 G HA2 -0.112 3.848 3.960 0.000 0.000 0.193 1144 G HA3 -0.112 3.848 3.960 0.000 0.000 0.193 1144 G C 0.423 175.292 174.900 -0.052 0.000 0.998 1144 G CA 0.000 45.078 45.100 -0.037 0.000 0.668 1144 G HN 0.553 nan 8.290 nan 0.000 0.516 1145 A N 0.006 122.783 122.820 -0.073 0.000 2.462 1145 A HA 0.551 4.872 4.320 0.000 0.000 0.243 1145 A C 1.129 178.670 177.584 -0.072 0.000 1.076 1145 A CA 0.767 52.736 52.037 -0.113 0.000 0.773 1145 A CB 0.357 19.264 19.000 -0.154 0.000 1.010 1145 A HN 0.191 nan 8.150 nan 0.000 0.493 1146 D N -0.679 119.677 120.400 -0.072 0.000 2.327 1146 D HA 0.143 4.783 4.640 0.000 0.000 0.205 1146 D C -0.228 176.144 176.300 0.119 0.000 0.989 1146 D CA 1.545 55.562 54.000 0.028 0.000 0.873 1146 D CB 0.164 41.007 40.800 0.071 0.000 0.955 1146 D HN 0.676 nan 8.370 nan 0.000 0.515 1147 Y N -1.097 119.211 120.300 0.013 0.000 2.624 1147 Y HA 0.463 5.013 4.550 0.000 0.000 0.334 1147 Y C -1.387 174.536 175.900 0.039 0.000 1.155 1147 Y CA -1.701 56.416 58.100 0.028 0.000 1.046 1147 Y CB 0.839 39.323 38.460 0.041 0.000 1.316 1147 Y HN -0.247 nan 8.280 nan 0.000 0.457 1148 V N -0.117 119.935 119.914 0.230 0.000 2.680 1148 V HA 1.007 5.127 4.120 0.000 0.000 0.309 1148 V C 0.015 176.278 176.094 0.282 0.000 1.052 1148 V CA -0.440 61.930 62.300 0.116 0.000 0.908 1148 V CB 1.431 33.269 31.823 0.024 0.000 1.001 1148 V HN 1.459 nan 8.190 nan 0.000 0.431 1149 G N 4.316 113.255 108.800 0.232 0.000 2.377 1149 G HA2 0.625 4.585 3.960 0.000 0.000 0.316 1149 G HA3 0.625 4.585 3.960 0.000 0.000 0.316 1149 G C -0.738 174.156 174.900 -0.011 0.000 1.115 1149 G CA -0.656 44.553 45.100 0.181 0.000 0.952 1149 G HN 0.781 nan 8.290 nan 0.000 0.441 1150 L N 2.602 123.802 121.223 -0.037 0.000 2.307 1150 L HA 0.867 5.208 4.340 0.000 0.000 0.284 1150 L C 0.720 177.527 176.870 -0.106 0.000 1.023 1150 L CA -0.490 54.284 54.840 -0.110 0.000 0.810 1150 L CB 1.700 43.718 42.059 -0.068 0.000 1.231 1150 L HN 0.723 nan 8.230 nan 0.000 0.423 1151 G N 3.209 111.934 108.800 -0.125 0.000 2.340 1151 G HA2 0.354 4.314 3.960 0.000 0.000 0.299 1151 G HA3 0.354 4.314 3.960 0.000 0.000 0.299 1151 G C -3.320 171.616 174.900 0.061 0.000 1.291 1151 G CA -0.726 44.343 45.100 -0.053 0.000 0.841 1151 G HN 0.250 nan 8.290 nan 0.000 0.500 1152 P HA 0.347 nan 4.420 nan 0.000 0.276 1152 P C 0.956 178.219 177.300 -0.062 0.000 1.235 1152 P CA -0.503 62.602 63.100 0.008 0.000 0.772 1152 P CB 0.957 32.678 31.700 0.036 0.000 0.871 1153 I N 2.018 122.494 120.570 -0.157 0.000 2.233 1153 I HA -0.095 4.075 4.170 0.000 0.000 0.243 1153 I C 0.770 176.616 176.117 -0.451 0.000 1.093 1153 I CA 1.466 62.528 61.300 -0.396 0.000 1.380 1153 I CB -0.972 36.639 38.000 -0.647 0.000 1.067 1153 I HN 0.348 nan 8.210 nan 0.000 0.413 1154 Y N -0.448 119.867 120.300 0.025 0.000 2.633 1154 Y HA 0.445 4.995 4.550 0.000 0.000 0.339 1154 Y C -2.229 173.685 175.900 0.022 0.000 1.045 1154 Y CA -2.781 55.333 58.100 0.024 0.000 1.098 1154 Y CB 0.432 38.909 38.460 0.028 0.000 1.296 1154 Y HN -0.204 nan 8.280 nan 0.000 0.494 1155 P HA 0.034 nan 4.420 nan 0.000 0.265 1155 P C -0.548 176.809 177.300 0.096 0.000 1.193 1155 P CA 0.358 63.523 63.100 0.108 0.000 0.765 1155 P CB 0.669 32.417 31.700 0.081 0.000 0.823 1156 T N 1.078 115.671 114.554 0.066 0.000 2.923 1156 T HA 0.297 4.648 4.350 0.000 0.000 0.311 1156 T C -0.121 174.599 174.700 0.033 0.000 1.183 1156 T CA -0.500 61.633 62.100 0.053 0.000 1.020 1156 T CB 1.097 69.996 68.868 0.053 0.000 1.165 1156 T HN 0.339 nan 8.240 nan 0.000 0.482 1157 E N 1.498 121.715 120.200 0.027 0.000 2.601 1157 E HA 0.121 4.471 4.350 0.000 0.000 0.219 1157 E C 1.263 177.869 176.600 0.010 0.000 0.964 1157 E CA 0.001 56.411 56.400 0.017 0.000 1.050 1157 E CB 0.549 30.259 29.700 0.016 0.000 1.068 1157 E HN 0.651 nan 8.360 nan 0.000 0.496 1158 T N 1.522 116.083 114.554 0.012 0.000 2.708 1158 T HA -0.153 4.197 4.350 0.000 0.000 0.266 1158 T C 1.038 175.732 174.700 -0.011 0.000 1.037 1158 T CA 1.225 63.327 62.100 0.002 0.000 1.146 1158 T CB 0.005 68.875 68.868 0.003 0.000 0.865 1158 T HN -0.017 nan 8.240 nan 0.000 0.435 1159 K N 1.618 122.011 120.400 -0.011 0.000 2.234 1159 K HA 0.222 4.542 4.320 0.000 0.000 0.277 1159 K C 0.696 177.290 176.600 -0.010 0.000 1.038 1159 K CA -0.443 55.833 56.287 -0.018 0.000 0.888 1159 K CB 0.830 33.319 32.500 -0.019 0.000 1.091 1159 K HN 0.038 nan 8.250 nan 0.000 0.467 1160 K N 1.928 122.321 120.400 -0.013 0.000 1.970 1160 K HA -0.131 4.189 4.320 0.000 0.000 0.225 1160 K C -0.176 176.418 176.600 -0.011 0.000 1.045 1160 K CA 1.514 57.794 56.287 -0.010 0.000 1.002 1160 K CB -0.113 32.379 32.500 -0.013 0.000 0.743 1160 K HN 0.615 nan 8.250 nan 0.000 0.445 1161 D N 1.994 122.385 120.400 -0.016 0.000 2.402 1161 D HA 0.058 4.698 4.640 0.000 0.000 0.235 1161 D C -0.378 175.906 176.300 -0.026 0.000 1.226 1161 D CA 0.258 54.245 54.000 -0.022 0.000 0.918 1161 D CB 0.582 41.366 40.800 -0.026 0.000 1.043 1161 D HN 0.263 nan 8.370 nan 0.000 0.506 1162 T N -0.458 114.083 114.554 -0.022 0.000 2.912 1162 T HA 0.539 4.889 4.350 0.000 0.000 0.288 1162 T C 0.576 175.251 174.700 -0.043 0.000 1.030 1162 T CA -1.183 60.905 62.100 -0.020 0.000 1.020 1162 T CB 2.119 70.992 68.868 0.008 0.000 1.056 1162 T HN -0.035 nan 8.240 nan 0.000 0.480 1163 R N 0.833 121.288 120.500 -0.076 0.000 2.822 1163 R HA 0.560 4.900 4.340 0.000 0.000 0.277 1163 R C 0.753 177.041 176.300 -0.021 0.000 1.102 1163 R CA -0.384 55.657 56.100 -0.099 0.000 1.207 1163 R CB -0.185 29.987 30.300 -0.214 0.000 1.139 1163 R HN 0.967 nan 8.270 nan 0.000 0.557 1164 A N 0.968 123.778 122.820 -0.016 0.000 2.462 1164 A HA 0.165 4.485 4.320 0.000 0.000 0.243 1164 A C 0.249 177.846 177.584 0.020 0.000 1.076 1164 A CA -0.414 51.625 52.037 0.004 0.000 0.773 1164 A CB 0.205 19.205 19.000 0.000 0.000 1.010 1164 A HN 0.398 nan 8.150 nan 0.000 0.493 1165 V N 2.634 122.561 119.914 0.021 0.000 2.694 1165 V HA -0.033 4.088 4.120 0.000 0.000 0.306 1165 V C 1.359 177.458 176.094 0.008 0.000 1.054 1165 V CA 1.553 63.865 62.300 0.019 0.000 1.161 1165 V CB 0.528 32.371 31.823 0.033 0.000 0.916 1165 V HN 1.091 nan 8.190 nan 0.000 0.490 1166 Q N 3.574 123.366 119.800 -0.014 0.000 2.140 1166 Q HA 0.412 4.752 4.340 0.000 0.000 0.227 1166 Q C 0.902 176.870 176.000 -0.054 0.000 0.798 1166 Q CA 0.230 56.021 55.803 -0.021 0.000 0.987 1166 Q CB 0.857 29.589 28.738 -0.009 0.000 1.161 1166 Q HN 0.991 nan 8.270 nan 0.000 0.480 1167 G N 1.906 110.646 108.800 -0.100 0.000 2.582 1167 G HA2 -0.392 3.569 3.960 0.000 0.000 0.288 1167 G HA3 -0.392 3.569 3.960 0.000 0.000 0.288 1167 G C 0.606 175.402 174.900 -0.172 0.000 1.247 1167 G CA 0.957 45.963 45.100 -0.157 0.000 0.972 1167 G HN 0.766 nan 8.290 nan 0.000 0.557 1168 V N -1.245 118.599 119.914 -0.117 0.000 3.444 1168 V HA 0.427 4.547 4.120 0.000 0.000 0.308 1168 V C 2.436 178.500 176.094 -0.050 0.000 1.371 1168 V CA 1.447 63.693 62.300 -0.089 0.000 1.141 1168 V CB -0.275 31.509 31.823 -0.064 0.000 1.037 1168 V HN 1.783 nan 8.190 nan 0.000 0.433 1169 S N 1.522 117.198 115.700 -0.040 0.000 2.365 1169 S HA -0.260 4.210 4.470 0.000 0.000 0.225 1169 S C 1.829 176.418 174.600 -0.019 0.000 1.039 1169 S CA 2.016 60.203 58.200 -0.022 0.000 1.033 1169 S CB -0.692 62.499 63.200 -0.015 0.000 0.887 1169 S HN 0.574 nan 8.310 nan 0.000 0.447 1170 L N 1.552 122.761 121.223 -0.023 0.000 2.109 1170 L HA 0.231 4.571 4.340 0.000 0.000 0.207 1170 L C 2.262 179.121 176.870 -0.018 0.000 1.086 1170 L CA 1.248 56.077 54.840 -0.018 0.000 0.760 1170 L CB -0.672 41.374 42.059 -0.021 0.000 0.910 1170 L HN 0.390 nan 8.230 nan 0.000 0.437 1171 I N -0.532 120.023 120.570 -0.025 0.000 2.163 1171 I HA -0.320 3.850 4.170 0.000 0.000 0.243 1171 I C 2.367 178.478 176.117 -0.010 0.000 1.085 1171 I CA 1.579 62.868 61.300 -0.017 0.000 1.347 1171 I CB -0.424 37.563 38.000 -0.023 0.000 1.044 1171 I HN 0.342 nan 8.210 nan 0.000 0.408 1172 E N 0.954 121.146 120.200 -0.012 0.000 2.051 1172 E HA -0.227 4.123 4.350 0.000 0.000 0.192 1172 E C 2.366 178.963 176.600 -0.004 0.000 0.991 1172 E CA 1.363 57.759 56.400 -0.007 0.000 0.799 1172 E CB -0.230 29.465 29.700 -0.008 0.000 0.748 1172 E HN 0.532 nan 8.360 nan 0.000 0.449 1173 A N 1.008 123.825 122.820 -0.005 0.000 1.902 1173 A HA -0.147 4.173 4.320 0.000 0.000 0.217 1173 A C 2.514 180.097 177.584 -0.001 0.000 1.181 1173 A CA 1.181 53.217 52.037 -0.003 0.000 0.623 1173 A CB -0.658 18.340 19.000 -0.003 0.000 0.818 1173 A HN 0.115 nan 8.150 nan 0.000 0.443 1174 V N 0.165 120.078 119.914 -0.002 0.000 2.295 1174 V HA -0.220 3.900 4.120 0.000 0.000 0.246 1174 V C 2.717 178.813 176.094 0.003 0.000 1.049 1174 V CA 2.035 64.335 62.300 0.000 0.000 1.024 1174 V CB -0.742 31.081 31.823 -0.000 0.000 0.648 1174 V HN 0.452 nan 8.190 nan 0.000 0.447 1175 R N -0.058 120.444 120.500 0.003 0.000 2.115 1175 R HA 0.011 4.351 4.340 0.000 0.000 0.226 1175 R C 2.297 178.600 176.300 0.005 0.000 1.100 1175 R CA 0.864 56.967 56.100 0.006 0.000 0.980 1175 R CB -0.666 29.638 30.300 0.007 0.000 0.875 1175 R HN 0.483 nan 8.270 nan 0.000 0.445 1176 R N 0.666 121.168 120.500 0.003 0.000 2.120 1176 R HA -0.080 4.260 4.340 0.000 0.000 0.234 1176 R C 1.869 178.170 176.300 0.003 0.000 1.123 1176 R CA 1.086 57.188 56.100 0.003 0.000 0.975 1176 R CB -0.059 30.242 30.300 0.002 0.000 0.866 1176 R HN 0.357 nan 8.270 nan 0.000 0.446 1177 Q N -0.753 119.048 119.800 0.003 0.000 2.444 1177 Q HA 0.036 4.376 4.340 0.000 0.000 0.206 1177 Q C 0.672 176.674 176.000 0.003 0.000 0.948 1177 Q CA 0.517 56.321 55.803 0.002 0.000 0.946 1177 Q CB 0.730 29.469 28.738 0.002 0.000 1.027 1177 Q HN 0.579 nan 8.270 nan 0.000 0.513 1178 G N 1.269 110.072 108.800 0.004 0.000 2.143 1178 G HA2 -0.271 3.689 3.960 0.000 0.000 0.249 1178 G HA3 -0.271 3.689 3.960 0.000 0.000 0.249 1178 G C 0.135 175.039 174.900 0.006 0.000 0.981 1178 G CA -0.187 44.916 45.100 0.005 0.000 0.665 1178 G HN 0.333 nan 8.290 nan 0.000 0.528 1179 I N 2.020 122.594 120.570 0.006 0.000 2.471 1179 I HA 0.268 4.438 4.170 0.000 0.000 0.286 1179 I C 1.562 177.685 176.117 0.011 0.000 1.079 1179 I CA 0.616 61.920 61.300 0.007 0.000 1.398 1179 I CB 1.345 39.348 38.000 0.005 0.000 1.403 1179 I HN 0.259 nan 8.210 nan 0.000 0.530 1180 S N 6.216 121.923 115.700 0.012 0.000 2.568 1180 S HA 0.237 4.707 4.470 0.000 0.000 0.232 1180 S C 0.486 175.099 174.600 0.022 0.000 0.975 1180 S CA -0.507 57.702 58.200 0.016 0.000 0.949 1180 S CB -0.132 63.077 63.200 0.015 0.000 0.829 1180 S HN 0.588 nan 8.310 nan 0.000 0.479 1181 I N 2.830 123.414 120.570 0.024 0.000 2.815 1181 I HA 0.171 4.341 4.170 0.000 0.000 0.291 1181 I C -2.498 173.650 176.117 0.052 0.000 1.209 1181 I CA -2.017 59.304 61.300 0.034 0.000 1.431 1181 I CB 0.863 38.880 38.000 0.028 0.000 1.351 1181 I HN 0.039 nan 8.210 nan 0.000 0.585 1182 P HA 0.172 nan 4.420 nan 0.000 0.264 1182 P C -1.036 176.335 177.300 0.118 0.000 1.193 1182 P CA 0.515 63.666 63.100 0.087 0.000 0.763 1182 P CB 0.331 32.095 31.700 0.107 0.000 0.810 1183 I N 2.954 123.574 120.570 0.083 0.000 2.465 1183 I HA 0.416 4.586 4.170 0.000 0.000 0.291 1183 I C -0.455 175.703 176.117 0.067 0.000 1.014 1183 I CA -0.987 60.367 61.300 0.088 0.000 1.093 1183 I CB 2.329 40.358 38.000 0.050 0.000 1.267 1183 I HN 0.048 nan 8.210 nan 0.000 0.431 1184 V N 5.482 125.449 119.914 0.088 0.000 2.540 1184 V HA 0.770 4.890 4.120 0.000 0.000 0.302 1184 V C 0.124 176.236 176.094 0.030 0.000 1.035 1184 V CA -0.164 62.166 62.300 0.049 0.000 0.873 1184 V CB 1.811 33.665 31.823 0.051 0.000 0.992 1184 V HN 0.834 nan 8.190 nan 0.000 0.428 1185 G N 5.537 114.340 108.800 0.006 0.000 2.400 1185 G HA2 0.679 4.639 3.960 0.000 0.000 0.301 1185 G HA3 0.679 4.639 3.960 0.000 0.000 0.301 1185 G C -0.997 173.878 174.900 -0.042 0.000 1.154 1185 G CA -0.405 44.680 45.100 -0.026 0.000 0.852 1185 G HN 0.934 nan 8.290 nan 0.000 0.511 1186 I N -0.317 120.216 120.570 -0.061 0.000 2.913 1186 I HA 0.675 4.845 4.170 0.000 0.000 0.302 1186 I C -0.253 175.841 176.117 -0.039 0.000 1.246 1186 I CA -0.297 60.965 61.300 -0.063 0.000 1.010 1186 I CB 2.326 40.260 38.000 -0.111 0.000 1.259 1186 I HN 1.240 nan 8.210 nan 0.000 0.434 1187 G N 3.972 112.773 108.800 0.001 0.000 2.992 1187 G HA2 0.387 4.348 3.960 0.000 0.000 0.677 1187 G HA3 0.387 4.348 3.960 0.000 0.000 0.677 1187 G C 0.396 175.380 174.900 0.140 0.000 1.191 1187 G CA -0.355 44.770 45.100 0.041 0.000 1.178 1187 G HN 1.828 nan 8.290 nan 0.000 0.506 1188 G N 0.445 109.332 108.800 0.144 0.000 2.225 1188 G HA2 -0.230 3.730 3.960 0.000 0.000 0.267 1188 G HA3 -0.230 3.730 3.960 0.000 0.000 0.267 1188 G C 0.640 175.702 174.900 0.271 0.000 1.024 1188 G CA 0.667 45.883 45.100 0.192 0.000 0.784 1188 G HN 1.544 nan 8.290 nan 0.000 0.507 1189 I N 1.478 122.214 120.570 0.277 0.000 2.496 1189 I HA 0.429 4.599 4.170 0.000 0.000 0.285 1189 I C 1.167 177.478 176.117 0.323 0.000 1.080 1189 I CA 0.574 62.073 61.300 0.332 0.000 1.404 1189 I CB 1.009 39.173 38.000 0.274 0.000 1.403 1189 I HN 0.350 nan 8.210 nan 0.000 0.539 1190 T N 2.225 116.955 114.554 0.293 0.000 2.864 1190 T HA 0.502 4.852 4.350 0.000 0.000 0.289 1190 T C 0.983 175.734 174.700 0.085 0.000 1.082 1190 T CA -0.788 61.459 62.100 0.245 0.000 1.009 1190 T CB 1.439 70.333 68.868 0.045 0.000 1.234 1190 T HN 0.394 nan 8.240 nan 0.000 0.526 1191 I N 0.560 120.914 120.570 -0.359 0.000 2.361 1191 I HA -0.132 4.039 4.170 0.000 0.000 0.251 1191 I C 1.763 177.780 176.117 -0.167 0.000 1.133 1191 I CA 1.313 62.269 61.300 -0.574 0.000 1.413 1191 I CB -0.264 37.362 38.000 -0.623 0.000 1.073 1191 I HN 0.672 nan 8.210 nan 0.000 0.424 1192 D N 0.982 121.316 120.400 -0.109 0.000 2.234 1192 D HA -0.098 4.542 4.640 0.000 0.000 0.205 1192 D C 1.087 177.360 176.300 -0.045 0.000 0.962 1192 D CA 0.998 54.959 54.000 -0.064 0.000 0.855 1192 D CB -0.287 40.467 40.800 -0.078 0.000 0.951 1192 D HN 0.529 nan 8.370 nan 0.000 0.500 1193 N N -0.246 118.427 118.700 -0.044 0.000 2.235 1193 N HA 0.205 4.945 4.740 0.000 0.000 0.231 1193 N C 0.925 176.523 175.510 0.147 0.000 1.177 1193 N CA -0.061 52.954 53.050 -0.059 0.000 0.874 1193 N CB 0.357 38.589 38.487 -0.424 0.000 1.097 1193 N HN -0.086 nan 8.380 nan 0.000 0.518 1194 A N 0.423 123.362 122.820 0.198 0.000 1.970 1194 A HA 0.363 4.683 4.320 0.000 0.000 0.216 1194 A C 2.333 180.014 177.584 0.161 0.000 1.170 1194 A CA 1.060 53.272 52.037 0.291 0.000 0.645 1194 A CB -0.875 18.392 19.000 0.445 0.000 0.816 1194 A HN 0.382 nan 8.150 nan 0.000 0.447 1195 A N 0.893 123.684 122.820 -0.048 0.000 1.884 1195 A HA -0.156 4.164 4.320 0.000 0.000 0.219 1195 A C 0.239 177.643 177.584 -0.301 0.000 1.197 1195 A CA 2.236 53.893 52.037 -0.634 0.000 0.637 1195 A CB -1.902 16.572 19.000 -0.878 0.000 0.827 1195 A HN 0.437 nan 8.150 nan 0.000 0.450 1196 P HA -0.118 nan 4.420 nan 0.000 0.217 1196 P C 1.559 178.855 177.300 -0.007 0.000 1.148 1196 P CA 1.470 64.550 63.100 -0.034 0.000 0.828 1196 P CB -0.154 31.580 31.700 0.057 0.000 0.783 1197 V N -0.363 119.572 119.914 0.035 0.000 2.343 1197 V HA -0.215 3.905 4.120 0.000 0.000 0.247 1197 V C 2.299 178.410 176.094 0.028 0.000 1.051 1197 V CA 1.563 63.879 62.300 0.026 0.000 1.036 1197 V CB -1.040 30.820 31.823 0.061 0.000 0.654 1197 V HN 0.054 nan 8.190 nan 0.000 0.451 1198 I N -0.090 120.508 120.570 0.046 0.000 2.286 1198 I HA -0.201 3.970 4.170 0.000 0.000 0.245 1198 I C 2.584 178.717 176.117 0.027 0.000 1.104 1198 I CA 1.451 62.792 61.300 0.069 0.000 1.397 1198 I CB -1.338 36.761 38.000 0.164 0.000 1.072 1198 I HN 0.426 nan 8.210 nan 0.000 0.417 1199 Q N 0.643 120.429 119.800 -0.023 0.000 2.181 1199 Q HA -0.138 4.202 4.340 0.000 0.000 0.205 1199 Q C 2.280 178.275 176.000 -0.009 0.000 0.980 1199 Q CA 1.740 57.528 55.803 -0.026 0.000 0.862 1199 Q CB -0.216 28.482 28.738 -0.066 0.000 0.905 1199 Q HN 0.537 nan 8.270 nan 0.000 0.429 1200 A N -0.227 122.588 122.820 -0.008 0.000 2.119 1200 A HA 0.126 4.446 4.320 0.000 0.000 0.217 1200 A C 1.592 179.177 177.584 0.002 0.000 1.153 1200 A CA 1.291 53.324 52.037 -0.006 0.000 0.692 1200 A CB -0.107 18.884 19.000 -0.014 0.000 0.799 1200 A HN 0.501 nan 8.150 nan 0.000 0.458 1201 G N -2.983 105.824 108.800 0.010 0.000 2.273 1201 G HA2 0.259 4.219 3.960 0.000 0.000 0.162 1201 G HA3 0.259 4.219 3.960 0.000 0.000 0.162 1201 G C 0.344 175.258 174.900 0.022 0.000 1.006 1201 G CA 0.053 45.162 45.100 0.016 0.000 0.704 1201 G HN 1.330 nan 8.290 nan 0.000 0.487 1202 A N 0.363 123.197 122.820 0.024 0.000 2.386 1202 A HA 0.560 4.880 4.320 0.000 0.000 0.248 1202 A C 0.888 178.497 177.584 0.041 0.000 1.082 1202 A CA 0.655 52.710 52.037 0.030 0.000 0.789 1202 A CB 0.337 19.354 19.000 0.029 0.000 1.025 1202 A HN 0.151 nan 8.150 nan 0.000 0.490 1203 D N 0.307 120.729 120.400 0.036 0.000 2.349 1203 D HA 0.319 4.959 4.640 0.000 0.000 0.214 1203 D C 0.698 177.016 176.300 0.030 0.000 1.063 1203 D CA 1.375 55.394 54.000 0.031 0.000 0.847 1203 D CB 0.546 41.357 40.800 0.019 0.000 0.933 1203 D HN 0.802 nan 8.370 nan 0.000 0.513 1204 G N 0.082 108.906 108.800 0.040 0.000 2.322 1204 G HA2 0.374 4.334 3.960 0.000 0.000 0.295 1204 G HA3 0.374 4.334 3.960 0.000 0.000 0.295 1204 G C -1.514 173.415 174.900 0.049 0.000 1.369 1204 G CA -0.422 44.705 45.100 0.045 0.000 0.821 1204 G HN 0.055 nan 8.290 nan 0.000 0.536 1205 V N -2.454 117.485 119.914 0.042 0.000 2.823 1205 V HA 0.936 5.056 4.120 0.000 0.000 0.312 1205 V C -0.056 176.010 176.094 -0.047 0.000 1.072 1205 V CA -0.518 61.791 62.300 0.015 0.000 0.937 1205 V CB 1.447 33.304 31.823 0.057 0.000 1.013 1205 V HN 1.395 nan 8.190 nan 0.000 0.430 1206 S N 5.048 120.697 115.700 -0.085 0.000 2.536 1206 S HA 0.939 5.409 4.470 0.000 0.000 0.298 1206 S C -0.588 173.914 174.600 -0.164 0.000 1.083 1206 S CA -0.661 57.436 58.200 -0.171 0.000 0.995 1206 S CB 1.448 64.440 63.200 -0.348 0.000 1.058 1206 S HN 1.496 nan 8.310 nan 0.000 0.488 1207 M N 4.106 123.620 119.600 -0.144 0.000 2.603 1207 M HA 0.507 4.987 4.480 0.000 0.000 0.275 1207 M C -1.633 174.703 176.300 0.061 0.000 1.226 1207 M CA -0.524 54.745 55.300 -0.051 0.000 0.870 1207 M CB 0.273 32.825 32.600 -0.079 0.000 1.716 1207 M HN 0.599 nan 8.290 nan 0.000 0.482 1208 I N 0.567 121.186 120.570 0.082 0.000 4.083 1208 I HA 0.082 4.252 4.170 0.000 0.000 0.240 1208 I C 2.104 178.368 176.117 0.244 0.000 1.088 1208 I CA 1.147 62.526 61.300 0.130 0.000 1.651 1208 I CB -0.150 37.846 38.000 -0.007 0.000 1.573 1208 I HN 0.914 nan 8.210 nan 0.000 0.451 1209 S N 2.079 117.867 115.700 0.147 0.000 2.383 1209 S HA -0.179 4.291 4.470 0.000 0.000 0.229 1209 S C 2.126 176.821 174.600 0.159 0.000 1.030 1209 S CA 1.144 59.429 58.200 0.141 0.000 1.002 1209 S CB -0.710 62.545 63.200 0.093 0.000 0.829 1209 S HN 0.422 nan 8.310 nan 0.000 0.467 1210 A N 1.296 124.229 122.820 0.188 0.000 2.024 1210 A HA 0.090 4.410 4.320 0.000 0.000 0.220 1210 A C 2.172 179.885 177.584 0.215 0.000 1.164 1210 A CA 1.550 53.725 52.037 0.231 0.000 0.643 1210 A CB -0.576 18.667 19.000 0.406 0.000 0.806 1210 A HN 0.661 nan 8.150 nan 0.000 0.451 1211 I N -1.142 119.533 120.570 0.174 0.000 3.194 1211 I HA -0.084 4.087 4.170 0.000 0.000 0.271 1211 I C 2.641 178.780 176.117 0.036 0.000 1.150 1211 I CA 0.998 62.303 61.300 0.008 0.000 1.440 1211 I CB -0.124 37.645 38.000 -0.386 0.000 1.276 1211 I HN 0.417 nan 8.210 nan 0.000 0.457 1212 S N 0.457 116.299 115.700 0.236 0.000 2.419 1212 S HA -0.192 4.278 4.470 0.000 0.000 0.233 1212 S C 1.635 176.327 174.600 0.154 0.000 1.016 1212 S CA 1.100 59.470 58.200 0.284 0.000 0.974 1212 S CB -0.300 63.125 63.200 0.376 0.000 0.786 1212 S HN 0.491 nan 8.310 nan 0.000 0.492 1213 Q N 0.606 120.477 119.800 0.119 0.000 2.219 1213 Q HA 0.532 4.872 4.340 0.000 0.000 0.209 1213 Q C 0.313 176.347 176.000 0.057 0.000 0.854 1213 Q CA -0.024 55.827 55.803 0.079 0.000 0.960 1213 Q CB 0.855 29.636 28.738 0.072 0.000 1.116 1213 Q HN 0.674 nan 8.270 nan 0.000 0.500 1214 A N 1.287 124.139 122.820 0.053 0.000 2.371 1214 A HA 0.065 4.385 4.320 0.000 0.000 0.257 1214 A C 1.001 178.598 177.584 0.021 0.000 1.089 1214 A CA -0.299 51.757 52.037 0.032 0.000 0.794 1214 A CB 0.358 19.373 19.000 0.025 0.000 1.029 1214 A HN 0.449 nan 8.150 nan 0.000 0.488 1215 E N 0.414 120.621 120.200 0.012 0.000 2.268 1215 E HA -0.110 4.240 4.350 0.000 0.000 0.195 1215 E C -0.387 176.216 176.600 0.005 0.000 0.995 1215 E CA 1.085 57.490 56.400 0.009 0.000 0.836 1215 E CB 0.160 29.862 29.700 0.004 0.000 0.763 1215 E HN 0.470 nan 8.360 nan 0.000 0.491 1216 D N 0.274 120.674 120.400 0.000 0.000 2.405 1216 D HA 0.190 4.830 4.640 0.000 0.000 0.264 1216 D C -2.166 174.127 176.300 -0.012 0.000 1.240 1216 D CA -2.544 51.453 54.000 -0.005 0.000 0.893 1216 D CB 1.521 42.316 40.800 -0.009 0.000 1.198 1216 D HN -0.215 nan 8.370 nan 0.000 0.514 1217 P HA -0.131 nan 4.420 nan 0.000 0.216 1217 P C 1.232 178.496 177.300 -0.061 0.000 1.150 1217 P CA 0.851 63.920 63.100 -0.051 0.000 0.837 1217 P CB 0.541 32.208 31.700 -0.055 0.000 0.786 1218 E N -0.074 120.104 120.200 -0.038 0.000 2.031 1218 E HA -0.178 4.172 4.350 0.000 0.000 0.193 1218 E C 2.017 178.605 176.600 -0.021 0.000 0.994 1218 E CA 1.929 58.311 56.400 -0.031 0.000 0.800 1218 E CB -0.282 29.407 29.700 -0.018 0.000 0.752 1218 E HN 0.242 nan 8.360 nan 0.000 0.447 1219 S N 0.451 116.141 115.700 -0.018 0.000 2.383 1219 S HA -0.077 4.393 4.470 0.000 0.000 0.227 1219 S C 2.200 176.790 174.600 -0.017 0.000 1.026 1219 S CA 0.961 59.150 58.200 -0.018 0.000 0.981 1219 S CB -0.265 62.922 63.200 -0.022 0.000 0.818 1219 S HN 0.378 nan 8.310 nan 0.000 0.472 1220 A N 2.381 125.195 122.820 -0.010 0.000 1.877 1220 A HA 0.239 4.559 4.320 0.000 0.000 0.216 1220 A C 2.587 180.236 177.584 0.109 0.000 1.186 1220 A CA 1.931 53.977 52.037 0.015 0.000 0.620 1220 A CB -1.574 17.449 19.000 0.039 0.000 0.822 1220 A HN 0.894 nan 8.150 nan 0.000 0.443 1221 A N -0.454 122.409 122.820 0.072 0.000 1.902 1221 A HA -0.180 4.140 4.320 0.000 0.000 0.217 1221 A C 2.271 179.916 177.584 0.102 0.000 1.181 1221 A CA 1.799 53.891 52.037 0.093 0.000 0.623 1221 A CB -0.510 18.473 19.000 -0.029 0.000 0.818 1221 A HN 0.562 nan 8.150 nan 0.000 0.443 1222 R N -0.063 120.462 120.500 0.041 0.000 2.096 1222 R HA -0.130 4.210 4.340 0.000 0.000 0.235 1222 R C 2.033 178.342 176.300 0.015 0.000 1.127 1222 R CA 1.765 57.878 56.100 0.022 0.000 0.968 1222 R CB -0.217 30.083 30.300 -0.001 0.000 0.861 1222 R HN 0.535 nan 8.270 nan 0.000 0.440 1223 K N -0.546 119.848 120.400 -0.010 0.000 2.057 1223 K HA -0.130 4.190 4.320 0.000 0.000 0.206 1223 K C 1.969 178.534 176.600 -0.058 0.000 1.050 1223 K CA 1.546 57.790 56.287 -0.071 0.000 0.935 1223 K CB -0.204 32.211 32.500 -0.142 0.000 0.715 1223 K HN 0.145 nan 8.250 nan 0.000 0.439 1224 F N 1.160 121.093 119.950 -0.029 0.000 2.075 1224 F HA -0.230 4.297 4.527 0.000 0.000 0.297 1224 F C 2.756 178.533 175.800 -0.039 0.000 1.113 1224 F CA 1.077 59.068 58.000 -0.015 0.000 1.218 1224 F CB -0.047 38.955 39.000 0.003 0.000 0.984 1224 F HN -0.066 nan 8.300 nan 0.000 0.472 1225 R N 1.029 121.633 120.500 0.174 0.000 2.083 1225 R HA -0.183 4.157 4.340 0.000 0.000 0.237 1225 R C 1.913 178.211 176.300 -0.003 0.000 1.137 1225 R CA 2.001 58.143 56.100 0.069 0.000 0.951 1225 R CB -0.697 29.631 30.300 0.046 0.000 0.851 1225 R HN 0.339 nan 8.270 nan 0.000 0.434 1226 E N -0.095 120.087 120.200 -0.029 0.000 2.051 1226 E HA -0.229 4.121 4.350 0.000 0.000 0.192 1226 E C 1.851 178.349 176.600 -0.169 0.000 0.991 1226 E CA 1.632 57.985 56.400 -0.078 0.000 0.799 1226 E CB -0.145 29.514 29.700 -0.068 0.000 0.748 1226 E HN 0.706 nan 8.360 nan 0.000 0.449 1227 E N 0.759 120.822 120.200 -0.228 0.000 2.107 1227 E HA -0.151 4.199 4.350 0.000 0.000 0.191 1227 E C 2.056 178.149 176.600 -0.845 0.000 0.982 1227 E CA 0.655 56.726 56.400 -0.548 0.000 0.809 1227 E CB -0.090 29.357 29.700 -0.422 0.000 0.756 1227 E HN 0.112 nan 8.360 nan 0.000 0.459 1228 I N 1.917 122.300 120.570 -0.312 0.000 2.226 1228 I HA -0.236 3.935 4.170 0.000 0.000 0.245 1228 I C 2.502 178.552 176.117 -0.110 0.000 1.100 1228 I CA 1.437 62.675 61.300 -0.104 0.000 1.374 1228 I CB -1.221 36.824 38.000 0.074 0.000 1.057 1228 I HN 0.275 nan 8.210 nan 0.000 0.413 1229 Q N -0.068 119.663 119.800 -0.116 0.000 2.124 1229 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 1229 Q C 2.177 178.128 176.000 -0.083 0.000 0.977 1229 Q CA 2.120 57.882 55.803 -0.068 0.000 0.850 1229 Q CB -0.238 28.467 28.738 -0.055 0.000 0.901 1229 Q HN 0.492 nan 8.270 nan 0.000 0.429 1230 T N 0.370 114.811 114.554 -0.189 0.000 2.708 1230 T HA -0.172 4.178 4.350 0.000 0.000 0.266 1230 T C 1.599 176.306 174.700 0.011 0.000 1.037 1230 T CA 1.375 63.394 62.100 -0.135 0.000 1.146 1230 T CB -0.518 68.212 68.868 -0.229 0.000 0.865 1230 T HN 0.409 nan 8.240 nan 0.000 0.435 1231 Y N 1.343 121.662 120.300 0.031 0.000 2.224 1231 Y HA -0.052 4.498 4.550 0.000 0.000 0.289 1231 Y C 2.506 178.424 175.900 0.029 0.000 1.146 1231 Y CA 0.441 58.561 58.100 0.032 0.000 1.182 1231 Y CB -0.213 38.273 38.460 0.044 0.000 0.983 1231 Y HN 0.147 nan 8.280 nan 0.000 0.524 1232 K N -0.507 119.988 120.400 0.158 0.000 2.432 1232 K HA -0.021 4.299 4.320 0.000 0.000 0.196 1232 K C 1.752 178.391 176.600 0.064 0.000 1.038 1232 K CA 0.954 57.299 56.287 0.097 0.000 0.986 1232 K CB -0.044 32.497 32.500 0.067 0.000 0.782 1232 K HN 0.173 nan 8.250 nan 0.000 0.485 1233 T N 0.250 114.839 114.554 0.058 0.000 2.904 1233 T HA -0.056 4.295 4.350 0.000 0.000 0.267 1233 T C 1.402 176.130 174.700 0.046 0.000 1.059 1233 T CA 1.180 63.304 62.100 0.040 0.000 1.137 1233 T CB 0.065 68.949 68.868 0.028 0.000 0.879 1233 T HN 0.350 nan 8.240 nan 0.000 0.467 1234 G N 2.585 111.424 108.800 0.066 0.000 3.882 1234 G HA2 0.210 4.170 3.960 0.000 0.000 0.283 1234 G HA3 0.210 4.170 3.960 0.000 0.000 0.283 1234 G C 0.474 175.406 174.900 0.053 0.000 1.283 1234 G CA -0.546 44.589 45.100 0.057 0.000 1.402 1234 G HN 0.106 nan 8.290 nan 0.000 0.618 1235 R N 0.000 120.529 120.500 0.048 0.000 2.786 1235 R HA 0.000 4.340 4.340 0.000 0.000 0.208 1235 R CA 0.000 56.124 56.100 0.041 0.000 0.921 1235 R CB 0.000 30.322 30.300 0.036 0.000 0.687 1235 R HN 0.000 nan 8.270 nan 0.000 0.535