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 2uum_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.249 176.300 -0.085 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 2 K N 2.621 122.965 120.400 -0.093 0.000 2.257 2 K HA 0.543 4.863 4.320 0.000 0.000 0.270 2 K C -1.197 175.349 176.600 -0.089 0.000 1.098 2 K CA 0.039 56.278 56.287 -0.079 0.000 0.943 2 K CB 0.737 33.195 32.500 -0.069 0.000 1.316 2 K HN 0.633 nan 8.250 nan 0.000 0.447 3 T N 0.995 115.501 114.554 -0.080 0.000 2.903 3 T HA 0.405 4.755 4.350 0.000 0.000 0.299 3 T C -2.249 172.404 174.700 -0.080 0.000 1.093 3 T CA -2.002 60.050 62.100 -0.080 0.000 1.002 3 T CB 1.692 70.508 68.868 -0.086 0.000 1.127 3 T HN 0.157 nan 8.240 nan 0.000 0.488 4 P HA -0.024 nan 4.420 nan 0.000 0.216 4 P C 1.778 179.010 177.300 -0.113 0.000 1.153 4 P CA 0.969 64.008 63.100 -0.101 0.000 0.858 4 P CB 0.008 31.633 31.700 -0.126 0.000 0.789 5 L N -1.038 120.104 121.223 -0.135 0.000 1.994 5 L HA -0.161 4.179 4.340 0.000 0.000 0.208 5 L C 2.625 179.449 176.870 -0.077 0.000 1.071 5 L CA 2.475 57.245 54.840 -0.116 0.000 0.745 5 L CB -1.915 40.076 42.059 -0.112 0.000 0.892 5 L HN 0.157 nan 8.230 nan 0.000 0.431 6 T N -3.438 111.074 114.554 -0.069 0.000 2.951 6 T HA -0.130 4.220 4.350 0.000 0.000 0.268 6 T C 1.632 176.300 174.700 -0.054 0.000 1.073 6 T CA 0.833 62.899 62.100 -0.057 0.000 1.134 6 T CB -0.137 68.697 68.868 -0.057 0.000 0.884 6 T HN 0.293 nan 8.240 nan 0.000 0.479 7 E N 1.149 121.315 120.200 -0.057 0.000 2.107 7 E HA 0.029 4.379 4.350 0.000 0.000 0.191 7 E C 2.661 179.235 176.600 -0.044 0.000 0.982 7 E CA 0.968 57.339 56.400 -0.048 0.000 0.809 7 E CB -0.352 29.319 29.700 -0.047 0.000 0.756 7 E HN 0.702 nan 8.360 nan 0.000 0.459 8 A N 1.265 124.055 122.820 -0.051 0.000 1.851 8 A HA -0.186 4.134 4.320 0.000 0.000 0.216 8 A C 2.573 180.133 177.584 -0.041 0.000 1.195 8 A CA 1.684 53.694 52.037 -0.046 0.000 0.622 8 A CB -0.939 18.027 19.000 -0.057 0.000 0.831 8 A HN 0.121 nan 8.150 nan 0.000 0.444 9 V N -0.142 119.745 119.914 -0.044 0.000 2.287 9 V HA -0.264 3.856 4.120 0.000 0.000 0.248 9 V C 2.811 178.879 176.094 -0.044 0.000 1.053 9 V CA 2.437 64.710 62.300 -0.044 0.000 1.027 9 V CB -0.993 30.804 31.823 -0.044 0.000 0.646 9 V HN 0.573 nan 8.190 nan 0.000 0.447 10 S N -0.145 115.530 115.700 -0.041 0.000 2.370 10 S HA -0.185 4.285 4.470 0.000 0.000 0.226 10 S C 1.970 176.550 174.600 -0.033 0.000 1.033 10 S CA 1.713 59.891 58.200 -0.038 0.000 1.011 10 S CB -0.274 62.905 63.200 -0.036 0.000 0.852 10 S HN 0.428 nan 8.310 nan 0.000 0.457 11 V N 2.000 121.896 119.914 -0.030 0.000 2.270 11 V HA -0.170 3.950 4.120 0.000 0.000 0.245 11 V C 2.658 178.738 176.094 -0.023 0.000 1.043 11 V CA 1.583 63.869 62.300 -0.023 0.000 1.014 11 V CB -1.458 30.353 31.823 -0.019 0.000 0.645 11 V HN 0.526 nan 8.190 nan 0.000 0.447 12 A N 0.478 123.283 122.820 -0.026 0.000 1.884 12 A HA -0.375 3.945 4.320 0.000 0.000 0.219 12 A C 2.083 179.642 177.584 -0.042 0.000 1.197 12 A CA 2.606 54.626 52.037 -0.028 0.000 0.637 12 A CB -0.941 18.040 19.000 -0.032 0.000 0.827 12 A HN 0.576 nan 8.150 nan 0.000 0.450 13 D N -0.417 119.952 120.400 -0.052 0.000 2.117 13 D HA -0.139 4.501 4.640 0.000 0.000 0.197 13 D C 2.301 178.574 176.300 -0.045 0.000 0.987 13 D CA 1.933 55.897 54.000 -0.060 0.000 0.829 13 D CB -0.147 40.617 40.800 -0.060 0.000 0.961 13 D HN 0.498 nan 8.370 nan 0.000 0.460 14 S N -0.990 114.690 115.700 -0.034 0.000 2.474 14 S HA -0.123 4.347 4.470 0.000 0.000 0.235 14 S C 1.595 176.183 174.600 -0.020 0.000 0.997 14 S CA 0.657 58.842 58.200 -0.025 0.000 0.949 14 S CB -0.264 62.923 63.200 -0.021 0.000 0.766 14 S HN 0.324 nan 8.310 nan 0.000 0.517 15 Q N 0.263 120.052 119.800 -0.019 0.000 2.247 15 Q HA 0.373 4.713 4.340 0.000 0.000 0.204 15 Q C 1.034 177.029 176.000 -0.009 0.000 0.872 15 Q CA 0.156 55.953 55.803 -0.010 0.000 0.951 15 Q CB 0.438 29.174 28.738 -0.003 0.000 1.099 15 Q HN 0.690 nan 8.270 nan 0.000 0.501 16 G N 1.895 110.681 108.800 -0.024 0.000 2.283 16 G HA2 -0.336 3.624 3.960 0.000 0.000 0.280 16 G HA3 -0.336 3.624 3.960 0.000 0.000 0.280 16 G C -0.196 174.692 174.900 -0.020 0.000 1.029 16 G CA 0.315 45.396 45.100 -0.031 0.000 0.840 16 G HN 0.209 nan 8.290 nan 0.000 0.505 17 R N -1.309 119.180 120.500 -0.018 0.000 2.589 17 R HA 0.593 4.933 4.340 0.000 0.000 0.293 17 R C 0.114 176.421 176.300 0.011 0.000 0.963 17 R CA -0.937 55.186 56.100 0.039 0.000 0.905 17 R CB 0.893 31.223 30.300 0.050 0.000 1.144 17 R HN 0.082 nan 8.270 nan 0.000 0.459 18 F N 2.040 121.984 119.950 -0.011 0.000 2.545 18 F HA 0.027 4.554 4.527 0.000 0.000 0.348 18 F C 0.997 176.788 175.800 -0.015 0.000 1.163 18 F CA 0.118 58.110 58.000 -0.012 0.000 1.331 18 F CB 0.348 39.341 39.000 -0.011 0.000 1.138 18 F HN 0.192 nan 8.300 nan 0.000 0.602 19 L N 2.478 123.789 121.223 0.147 0.000 2.506 19 L HA 0.121 4.461 4.340 0.000 0.000 0.281 19 L C 0.515 177.432 176.870 0.078 0.000 1.228 19 L CA 0.111 54.996 54.840 0.075 0.000 0.850 19 L CB 0.105 42.188 42.059 0.041 0.000 1.110 19 L HN 0.806 nan 8.230 nan 0.000 0.496 20 S N -0.817 114.905 115.700 0.037 0.000 2.900 20 S HA 0.320 4.790 4.470 0.000 0.000 0.320 20 S C 0.867 175.468 174.600 0.002 0.000 1.130 20 S CA -0.104 58.111 58.200 0.024 0.000 0.863 20 S CB 1.176 64.392 63.200 0.027 0.000 1.295 20 S HN 0.634 nan 8.310 nan 0.000 0.596 21 S N 0.521 116.225 115.700 0.006 0.000 2.400 21 S HA -0.146 4.324 4.470 0.000 0.000 0.232 21 S C 1.681 176.282 174.600 0.002 0.000 1.025 21 S CA 1.934 60.138 58.200 0.007 0.000 0.993 21 S CB -1.709 61.507 63.200 0.027 0.000 0.808 21 S HN 0.746 nan 8.310 nan 0.000 0.478 22 T N 2.694 117.251 114.554 0.005 0.000 2.580 22 T HA -0.132 4.218 4.350 0.000 0.000 0.265 22 T C 1.740 176.430 174.700 -0.017 0.000 1.063 22 T CA 2.002 64.104 62.100 0.003 0.000 1.170 22 T CB -0.666 68.204 68.868 0.004 0.000 0.863 22 T HN 0.564 nan 8.240 nan 0.000 0.418 23 E N 0.817 121.001 120.200 -0.026 0.000 2.130 23 E HA -0.065 4.285 4.350 0.000 0.000 0.196 23 E C 2.126 178.671 176.600 -0.092 0.000 0.998 23 E CA 0.840 57.211 56.400 -0.048 0.000 0.806 23 E CB -0.461 29.218 29.700 -0.036 0.000 0.738 23 E HN 0.511 nan 8.360 nan 0.000 0.459 24 I N 0.545 121.042 120.570 -0.122 0.000 2.315 24 I HA -0.306 3.864 4.170 0.000 0.000 0.248 24 I C 2.262 178.168 176.117 -0.352 0.000 1.117 24 I CA 1.213 62.351 61.300 -0.270 0.000 1.404 24 I CB -0.368 37.469 38.000 -0.271 0.000 1.071 24 I HN 0.173 nan 8.210 nan 0.000 0.419 25 Q N 0.334 120.066 119.800 -0.114 0.000 2.096 25 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 25 Q C 2.421 178.445 176.000 0.040 0.000 0.982 25 Q CA 1.702 57.542 55.803 0.063 0.000 0.850 25 Q CB -0.188 28.614 28.738 0.106 0.000 0.901 25 Q HN 0.360 nan 8.270 nan 0.000 0.422 26 V N 1.034 120.933 119.914 -0.026 0.000 2.252 26 V HA -0.358 3.762 4.120 0.000 0.000 0.249 26 V C 2.282 178.324 176.094 -0.087 0.000 1.056 26 V CA 2.000 64.273 62.300 -0.045 0.000 1.022 26 V CB -1.168 30.617 31.823 -0.063 0.000 0.641 26 V HN 0.465 nan 8.190 nan 0.000 0.445 27 A N -0.510 122.223 122.820 -0.145 0.000 1.908 27 A HA -0.208 4.112 4.320 0.000 0.000 0.218 27 A C 2.051 179.596 177.584 -0.064 0.000 1.181 27 A CA 1.979 53.887 52.037 -0.215 0.000 0.627 27 A CB -0.718 18.212 19.000 -0.116 0.000 0.818 27 A HN 0.443 nan 8.150 nan 0.000 0.445 28 F N 0.448 120.439 119.950 0.069 0.000 2.095 28 F HA -0.071 4.456 4.527 0.000 0.000 0.298 28 F C 2.680 178.509 175.800 0.048 0.000 1.104 28 F CA 0.628 58.697 58.000 0.115 0.000 1.232 28 F CB -1.361 37.687 39.000 0.080 0.000 0.987 28 F HN 0.263 nan 8.300 nan 0.000 0.475 29 G N -0.434 108.483 108.800 0.194 0.000 2.529 29 G HA2 -0.385 3.575 3.960 0.000 0.000 0.219 29 G HA3 -0.385 3.575 3.960 0.000 0.000 0.219 29 G C 1.784 176.693 174.900 0.014 0.000 1.177 29 G CA 1.371 46.517 45.100 0.077 0.000 0.773 29 G HN 0.287 nan 8.290 nan 0.000 0.573 30 R N -0.176 120.260 120.500 -0.106 0.000 2.066 30 R HA 0.040 4.380 4.340 0.000 0.000 0.232 30 R C 2.276 178.478 176.300 -0.164 0.000 1.131 30 R CA 1.406 57.373 56.100 -0.222 0.000 0.955 30 R CB -0.826 29.198 30.300 -0.458 0.000 0.851 30 R HN 0.318 nan 8.270 nan 0.000 0.432 31 F N 1.330 121.331 119.950 0.084 0.000 2.234 31 F HA 0.020 4.547 4.527 0.000 0.000 0.299 31 F C 2.521 178.364 175.800 0.072 0.000 1.087 31 F CA 1.290 59.339 58.000 0.082 0.000 1.340 31 F CB -0.612 38.455 39.000 0.112 0.000 1.031 31 F HN 0.094 nan 8.300 nan 0.000 0.500 32 R N 0.999 121.635 120.500 0.228 0.000 2.062 32 R HA -0.179 4.161 4.340 0.000 0.000 0.229 32 R C 2.052 178.405 176.300 0.089 0.000 1.128 32 R CA 1.660 57.840 56.100 0.133 0.000 0.960 32 R CB -0.882 29.472 30.300 0.091 0.000 0.855 32 R HN 0.228 nan 8.270 nan 0.000 0.432 33 Q N 0.661 120.501 119.800 0.067 0.000 2.181 33 Q HA -0.039 4.301 4.340 0.000 0.000 0.205 33 Q C 1.897 177.931 176.000 0.058 0.000 0.980 33 Q CA 2.138 57.968 55.803 0.045 0.000 0.862 33 Q CB -0.431 28.320 28.738 0.023 0.000 0.905 33 Q HN 0.467 nan 8.270 nan 0.000 0.429 34 A N 0.270 123.139 122.820 0.081 0.000 1.940 34 A HA -0.196 4.124 4.320 0.000 0.000 0.219 34 A C 2.286 179.920 177.584 0.083 0.000 1.176 34 A CA 2.517 54.609 52.037 0.092 0.000 0.631 34 A CB -1.211 17.879 19.000 0.151 0.000 0.814 34 A HN 0.489 nan 8.150 nan 0.000 0.446 35 K N -0.422 120.027 120.400 0.081 0.000 2.000 35 K HA -0.086 4.234 4.320 0.000 0.000 0.218 35 K C 2.494 179.122 176.600 0.047 0.000 1.053 35 K CA 2.698 59.022 56.287 0.060 0.000 0.946 35 K CB -1.697 30.833 32.500 0.051 0.000 0.723 35 K HN 1.101 nan 8.250 nan 0.000 0.446 36 A N 0.763 123.607 122.820 0.041 0.000 1.859 36 A HA 0.064 4.384 4.320 0.000 0.000 0.217 36 A C 2.895 180.500 177.584 0.036 0.000 1.198 36 A CA 2.623 54.679 52.037 0.031 0.000 0.629 36 A CB -1.533 17.480 19.000 0.022 0.000 0.830 36 A HN 0.925 nan 8.150 nan 0.000 0.446 37 G N -0.249 108.580 108.800 0.049 0.000 2.553 37 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 37 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 37 G C 1.385 176.320 174.900 0.059 0.000 1.195 37 G CA 1.407 46.546 45.100 0.065 0.000 0.779 37 G HN 0.336 nan 8.290 nan 0.000 0.577 38 L N 1.176 122.433 121.223 0.057 0.000 2.012 38 L HA -0.098 4.242 4.340 0.000 0.000 0.210 38 L C 2.686 179.583 176.870 0.044 0.000 1.073 38 L CA 2.143 57.015 54.840 0.053 0.000 0.748 38 L CB -1.372 40.720 42.059 0.055 0.000 0.891 38 L HN 0.547 nan 8.230 nan 0.000 0.431 39 E N -0.296 119.926 120.200 0.038 0.000 2.085 39 E HA -0.254 4.096 4.350 0.000 0.000 0.194 39 E C 2.097 178.711 176.600 0.024 0.000 0.994 39 E CA 1.544 57.961 56.400 0.030 0.000 0.801 39 E CB 0.108 29.824 29.700 0.025 0.000 0.743 39 E HN 0.417 nan 8.360 nan 0.000 0.453 40 A N 1.419 124.252 122.820 0.021 0.000 1.877 40 A HA -0.064 4.256 4.320 0.000 0.000 0.216 40 A C 2.478 180.071 177.584 0.015 0.000 1.186 40 A CA 1.969 54.009 52.037 0.004 0.000 0.620 40 A CB -0.874 18.122 19.000 -0.006 0.000 0.822 40 A HN 0.443 nan 8.150 nan 0.000 0.443 41 A N -0.331 122.509 122.820 0.034 0.000 1.908 41 A HA -0.230 4.090 4.320 0.000 0.000 0.218 41 A C 2.124 179.732 177.584 0.040 0.000 1.181 41 A CA 2.204 54.267 52.037 0.043 0.000 0.627 41 A CB -0.509 18.527 19.000 0.060 0.000 0.818 41 A HN 0.541 nan 8.150 nan 0.000 0.445 42 K N -0.617 119.806 120.400 0.038 0.000 2.032 42 K HA -0.120 4.200 4.320 0.000 0.000 0.209 42 K C 2.234 178.855 176.600 0.033 0.000 1.048 42 K CA 1.347 57.655 56.287 0.036 0.000 0.927 42 K CB -0.320 32.200 32.500 0.033 0.000 0.712 42 K HN 0.435 nan 8.250 nan 0.000 0.441 43 A N 0.803 123.640 122.820 0.029 0.000 1.898 43 A HA -0.123 4.197 4.320 0.000 0.000 0.216 43 A C 2.093 179.699 177.584 0.038 0.000 1.181 43 A CA 1.216 53.271 52.037 0.031 0.000 0.620 43 A CB -0.613 18.402 19.000 0.026 0.000 0.819 43 A HN 0.257 nan 8.150 nan 0.000 0.442 44 L N -0.669 120.574 121.223 0.034 0.000 2.017 44 L HA -0.186 4.154 4.340 0.000 0.000 0.208 44 L C 2.838 179.735 176.870 0.046 0.000 1.073 44 L CA 1.869 56.735 54.840 0.044 0.000 0.745 44 L CB -0.919 41.161 42.059 0.035 0.000 0.894 44 L HN 0.362 nan 8.230 nan 0.000 0.432 45 T N -0.985 113.593 114.554 0.039 0.000 2.720 45 T HA -0.213 4.137 4.350 0.000 0.000 0.268 45 T C 2.093 176.816 174.700 0.039 0.000 1.037 45 T CA 1.780 63.903 62.100 0.038 0.000 1.144 45 T CB -0.271 68.621 68.868 0.040 0.000 0.864 45 T HN 0.522 nan 8.240 nan 0.000 0.444 46 S N 1.215 116.938 115.700 0.038 0.000 2.402 46 S HA -0.021 4.449 4.470 0.000 0.000 0.229 46 S C 1.739 176.362 174.600 0.039 0.000 1.021 46 S CA 0.794 59.016 58.200 0.036 0.000 0.974 46 S CB -0.293 62.927 63.200 0.033 0.000 0.800 46 S HN 0.445 nan 8.310 nan 0.000 0.484 47 K N 1.114 121.542 120.400 0.047 0.000 2.505 47 K HA 0.356 4.676 4.320 0.000 0.000 0.192 47 K C 2.071 178.706 176.600 0.059 0.000 1.025 47 K CA 0.355 56.675 56.287 0.055 0.000 1.086 47 K CB -0.251 32.289 32.500 0.067 0.000 0.840 47 K HN 0.484 nan 8.250 nan 0.000 0.514 48 A N 2.442 125.293 122.820 0.051 0.000 1.882 48 A HA -0.305 4.015 4.320 0.000 0.000 0.220 48 A C 1.621 179.233 177.584 0.046 0.000 1.253 48 A CA 2.286 54.352 52.037 0.049 0.000 0.664 48 A CB -0.502 18.521 19.000 0.038 0.000 0.838 48 A HN 0.253 nan 8.150 nan 0.000 0.460 49 D N -0.886 119.536 120.400 0.037 0.000 2.117 49 D HA -0.110 4.530 4.640 0.000 0.000 0.197 49 D C 2.341 178.660 176.300 0.031 0.000 0.987 49 D CA 1.635 55.651 54.000 0.027 0.000 0.829 49 D CB -0.520 40.293 40.800 0.021 0.000 0.961 49 D HN 0.485 nan 8.370 nan 0.000 0.460 50 S N 0.140 115.867 115.700 0.044 0.000 2.348 50 S HA -0.105 4.365 4.470 0.000 0.000 0.221 50 S C 2.230 176.883 174.600 0.089 0.000 1.033 50 S CA 0.675 58.909 58.200 0.057 0.000 1.010 50 S CB -0.410 62.828 63.200 0.062 0.000 0.891 50 S HN 0.169 nan 8.310 nan 0.000 0.442 51 L N 0.927 122.221 121.223 0.118 0.000 2.042 51 L HA -0.117 4.223 4.340 0.000 0.000 0.210 51 L C 2.470 179.414 176.870 0.122 0.000 1.076 51 L CA 1.440 56.395 54.840 0.192 0.000 0.749 51 L CB -0.576 41.584 42.059 0.168 0.000 0.893 51 L HN 0.402 nan 8.230 nan 0.000 0.432 52 I N -0.854 119.747 120.570 0.052 0.000 2.113 52 I HA -0.293 3.877 4.170 0.000 0.000 0.238 52 I C 2.648 178.714 176.117 -0.085 0.000 1.070 52 I CA 1.526 62.822 61.300 -0.007 0.000 1.332 52 I CB -0.455 37.544 38.000 -0.001 0.000 1.044 52 I HN 0.213 nan 8.210 nan 0.000 0.402 53 S N 1.173 116.831 115.700 -0.069 0.000 2.359 53 S HA -0.203 4.267 4.470 0.000 0.000 0.223 53 S C 2.182 176.652 174.600 -0.217 0.000 1.039 53 S CA 1.457 59.593 58.200 -0.108 0.000 1.042 53 S CB -1.376 61.792 63.200 -0.054 0.000 0.915 53 S HN 0.641 nan 8.310 nan 0.000 0.439 54 G N 1.876 110.550 108.800 -0.210 0.000 2.553 54 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 54 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 54 G C 1.627 175.859 174.900 -1.113 0.000 1.195 54 G CA 1.370 46.190 45.100 -0.466 0.000 0.779 54 G HN 0.665 nan 8.290 nan 0.000 0.577 55 A N 1.168 123.414 122.820 -0.955 0.000 1.858 55 A HA 0.212 4.532 4.320 0.000 0.000 0.216 55 A C 2.899 180.143 177.584 -0.567 0.000 1.190 55 A CA 2.683 54.263 52.037 -0.761 0.000 0.617 55 A CB -1.075 17.807 19.000 -0.198 0.000 0.827 55 A HN 1.045 nan 8.150 nan 0.000 0.443 56 A N -1.152 121.372 122.820 -0.494 0.000 1.903 56 A HA -0.301 4.019 4.320 0.000 0.000 0.219 56 A C 2.161 179.146 177.584 -1.000 0.000 1.191 56 A CA 2.445 54.059 52.037 -0.705 0.000 0.638 56 A CB -0.623 18.068 19.000 -0.514 0.000 0.823 56 A HN 0.523 nan 8.150 nan 0.000 0.451 57 Q N -0.473 118.963 119.800 -0.606 0.000 2.170 57 Q HA 0.006 4.346 4.340 0.000 0.000 0.203 57 Q C 2.078 177.881 176.000 -0.327 0.000 0.976 57 Q CA 1.893 57.483 55.803 -0.355 0.000 0.858 57 Q CB -0.673 27.941 28.738 -0.206 0.000 0.907 57 Q HN 0.597 nan 8.270 nan 0.000 0.433 58 A N -0.786 121.782 122.820 -0.420 0.000 1.877 58 A HA -0.134 4.186 4.320 0.000 0.000 0.216 58 A C 2.240 179.701 177.584 -0.206 0.000 1.186 58 A CA 1.708 53.583 52.037 -0.271 0.000 0.620 58 A CB -0.813 18.028 19.000 -0.264 0.000 0.822 58 A HN 0.249 nan 8.150 nan 0.000 0.443 59 V N -0.991 118.752 119.914 -0.286 0.000 2.307 59 V HA -0.263 3.857 4.120 0.000 0.000 0.245 59 V C 2.431 178.483 176.094 -0.069 0.000 1.045 59 V CA 1.906 64.124 62.300 -0.137 0.000 1.024 59 V CB -1.253 30.402 31.823 -0.280 0.000 0.651 59 V HN 0.645 nan 8.190 nan 0.000 0.449 60 Y N 0.901 121.105 120.300 -0.160 0.000 2.256 60 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 60 Y C 2.506 178.317 175.900 -0.148 0.000 1.155 60 Y CA 0.736 58.725 58.100 -0.186 0.000 1.203 60 Y CB -1.205 37.145 38.460 -0.182 0.000 0.980 60 Y HN 0.322 nan 8.280 nan 0.000 0.530 61 N N 0.354 119.046 118.700 -0.012 0.000 2.135 61 N HA -0.135 4.605 4.740 0.000 0.000 0.186 61 N C 1.913 177.352 175.510 -0.119 0.000 1.027 61 N CA 1.275 54.291 53.050 -0.056 0.000 0.849 61 N CB -0.293 38.155 38.487 -0.066 0.000 1.002 61 N HN 0.310 nan 8.380 nan 0.000 0.425 62 K N -0.191 120.081 120.400 -0.214 0.000 2.148 62 K HA 0.012 4.332 4.320 0.000 0.000 0.204 62 K C -0.354 175.872 176.600 -0.625 0.000 1.050 62 K CA 0.960 56.963 56.287 -0.474 0.000 0.942 62 K CB 0.061 32.134 32.500 -0.712 0.000 0.724 62 K HN 0.001 nan 8.250 nan 0.000 0.446 63 F N 0.290 120.198 119.950 -0.071 0.000 2.531 63 F HA 0.346 4.873 4.527 0.000 0.000 0.333 63 F C -2.148 173.455 175.800 -0.328 0.000 1.292 63 F CA -2.546 55.348 58.000 -0.176 0.000 1.184 63 F CB 1.631 40.410 39.000 -0.368 0.000 1.426 63 F HN -0.044 nan 8.300 nan 0.000 0.559 64 P HA -0.188 nan 4.420 nan 0.000 0.220 64 P C 1.567 178.807 177.300 -0.101 0.000 1.148 64 P CA 1.266 64.337 63.100 -0.050 0.000 0.803 64 P CB -0.231 31.475 31.700 0.009 0.000 0.782 65 Y N -0.340 119.956 120.300 -0.007 0.000 2.315 65 Y HA -0.180 4.370 4.550 0.000 0.000 0.288 65 Y C 2.020 177.801 175.900 -0.198 0.000 1.154 65 Y CA 1.477 59.523 58.100 -0.091 0.000 1.229 65 Y CB -2.537 35.890 38.460 -0.055 0.000 0.980 65 Y HN -0.040 nan 8.280 nan 0.000 0.540 66 T N -2.335 111.792 114.554 -0.710 0.000 2.977 66 T HA -0.151 4.199 4.350 0.000 0.000 0.271 66 T C 1.408 175.889 174.700 -0.364 0.000 1.105 66 T CA 1.307 63.086 62.100 -0.536 0.000 1.116 66 T CB -1.034 67.333 68.868 -0.836 0.000 0.878 66 T HN 0.625 nan 8.240 nan 0.000 0.509 67 T N -0.860 113.479 114.554 -0.359 0.000 3.122 67 T HA 0.275 4.625 4.350 0.000 0.000 0.250 67 T C 1.202 175.761 174.700 -0.235 0.000 1.067 67 T CA 0.134 62.013 62.100 -0.368 0.000 0.966 67 T CB -0.144 68.489 68.868 -0.393 0.000 1.002 67 T HN 0.702 nan 8.240 nan 0.000 0.542 68 Q N -0.512 119.170 119.800 -0.197 0.000 1.892 68 Q HA 0.406 4.746 4.340 0.000 0.000 0.200 68 Q C 0.245 176.159 176.000 -0.144 0.000 0.726 68 Q CA -0.391 55.327 55.803 -0.141 0.000 0.853 68 Q CB -0.112 28.564 28.738 -0.103 0.000 1.211 68 Q HN 0.338 nan 8.270 nan 0.000 0.420 69 M N 2.500 121.949 119.600 -0.252 0.000 2.239 69 M HA 0.160 4.640 4.480 0.000 0.000 0.348 69 M C -0.062 176.162 176.300 -0.126 0.000 1.239 69 M CA 0.001 55.123 55.300 -0.297 0.000 1.114 69 M CB 0.645 32.826 32.600 -0.698 0.000 1.641 69 M HN 0.118 nan 8.290 nan 0.000 0.453 70 Q N 1.762 121.547 119.800 -0.026 0.000 2.432 70 Q HA 0.457 4.797 4.340 0.000 0.000 0.264 70 Q C 0.374 176.488 176.000 0.190 0.000 1.035 70 Q CA 0.479 56.319 55.803 0.061 0.000 0.908 70 Q CB 0.715 29.480 28.738 0.044 0.000 1.280 70 Q HN 0.966 nan 8.270 nan 0.000 0.455 71 G N 1.946 110.862 108.800 0.194 0.000 2.697 71 G HA2 -0.071 3.889 3.960 0.000 0.000 0.684 71 G HA3 -0.071 3.889 3.960 0.000 0.000 0.684 71 G C -2.267 172.763 174.900 0.216 0.000 1.274 71 G CA -0.503 44.738 45.100 0.234 0.000 0.806 71 G HN 0.390 nan 8.290 nan 0.000 0.644 72 P HA -0.060 nan 4.420 nan 0.000 0.226 72 P C 1.281 178.625 177.300 0.072 0.000 1.153 72 P CA 1.240 64.401 63.100 0.103 0.000 0.777 72 P CB 0.051 31.817 31.700 0.111 0.000 0.794 73 N N -1.184 117.513 118.700 -0.005 0.000 2.412 73 N HA -0.082 4.658 4.740 0.000 0.000 0.184 73 N C 0.229 175.589 175.510 -0.251 0.000 1.101 73 N CA 0.226 53.212 53.050 -0.108 0.000 0.881 73 N CB -0.668 37.721 38.487 -0.164 0.000 0.969 73 N HN 0.183 nan 8.380 nan 0.000 0.459 74 Y N -0.045 120.312 120.300 0.095 0.000 2.596 74 Y HA 0.648 5.198 4.550 -0.000 0.000 0.326 74 Y C 0.699 176.532 175.900 -0.112 0.000 1.167 74 Y CA -1.292 56.777 58.100 -0.051 0.000 1.246 74 Y CB 1.073 39.508 38.460 -0.042 0.000 1.347 74 Y HN 0.016 nan 8.280 nan 0.000 0.515 75 A N -0.025 122.775 122.820 -0.033 0.000 2.965 75 A HA 0.591 4.911 4.320 0.000 0.000 0.304 75 A C 1.101 178.546 177.584 -0.233 0.000 1.214 75 A CA 0.236 52.171 52.037 -0.170 0.000 0.977 75 A CB -1.046 17.778 19.000 -0.293 0.000 1.127 75 A HN 0.788 nan 8.150 nan 0.000 0.572 76 A N 0.198 122.947 122.820 -0.118 0.000 2.067 76 A HA 0.218 4.538 4.320 0.000 0.000 0.217 76 A C 0.915 178.437 177.584 -0.104 0.000 1.156 76 A CA 1.176 53.137 52.037 -0.126 0.000 0.683 76 A CB -0.166 18.788 19.000 -0.078 0.000 0.808 76 A HN 0.631 nan 8.150 nan 0.000 0.455 77 D N -3.064 117.291 120.400 -0.076 0.000 2.621 77 D HA 0.347 4.987 4.640 0.000 0.000 0.255 77 D C 0.690 176.949 176.300 -0.067 0.000 1.122 77 D CA -0.633 53.332 54.000 -0.060 0.000 1.096 77 D CB 0.229 41.013 40.800 -0.027 0.000 1.282 77 D HN -0.134 nan 8.370 nan 0.000 0.619 78 Q N -0.227 119.544 119.800 -0.048 0.000 2.084 78 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 78 Q C 2.069 178.051 176.000 -0.029 0.000 0.978 78 Q CA 1.760 57.539 55.803 -0.040 0.000 0.844 78 Q CB -0.219 28.503 28.738 -0.027 0.000 0.898 78 Q HN 0.542 nan 8.270 nan 0.000 0.426 79 R N -0.847 119.641 120.500 -0.019 0.000 2.112 79 R HA -0.182 4.158 4.340 0.000 0.000 0.242 79 R C 2.058 178.351 176.300 -0.012 0.000 1.137 79 R CA 1.869 57.964 56.100 -0.010 0.000 0.944 79 R CB -0.933 29.368 30.300 0.001 0.000 0.857 79 R HN 0.453 nan 8.270 nan 0.000 0.435 80 G N 0.809 109.600 108.800 -0.015 0.000 2.421 80 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 80 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 80 G C 1.350 176.237 174.900 -0.022 0.000 1.171 80 G CA 0.836 45.926 45.100 -0.016 0.000 0.775 80 G HN 0.349 nan 8.290 nan 0.000 0.543 81 K N 0.319 120.691 120.400 -0.045 0.000 2.103 81 K HA -0.090 4.230 4.320 0.000 0.000 0.207 81 K C 2.114 178.730 176.600 0.027 0.000 1.048 81 K CA 1.375 57.661 56.287 -0.002 0.000 0.930 81 K CB -0.106 32.364 32.500 -0.050 0.000 0.716 81 K HN 0.170 nan 8.250 nan 0.000 0.444 82 D N 0.730 121.127 120.400 -0.004 0.000 2.117 82 D HA -0.116 4.524 4.640 0.000 0.000 0.198 82 D C 1.811 178.095 176.300 -0.027 0.000 0.982 82 D CA 0.984 54.976 54.000 -0.013 0.000 0.828 82 D CB 0.029 40.819 40.800 -0.017 0.000 0.967 82 D HN 0.047 nan 8.370 nan 0.000 0.464 83 K N 0.504 120.892 120.400 -0.020 0.000 2.026 83 K HA -0.102 4.218 4.320 0.000 0.000 0.208 83 K C 2.331 178.921 176.600 -0.016 0.000 1.048 83 K CA 0.451 56.721 56.287 -0.027 0.000 0.929 83 K CB -0.972 31.521 32.500 -0.011 0.000 0.713 83 K HN 0.220 nan 8.250 nan 0.000 0.439 84 C N 1.004 120.314 119.300 0.016 0.000 2.429 84 C HA -0.030 4.430 4.460 0.000 0.000 0.277 84 C C 2.854 177.840 174.990 -0.005 0.000 1.262 84 C CA 1.116 60.151 59.018 0.029 0.000 1.733 84 C CB -0.917 26.857 27.740 0.057 0.000 2.010 84 C HN 0.524 nan 8.230 nan 0.000 0.483 85 A N 0.268 123.075 122.820 -0.021 0.000 1.898 85 A HA -0.151 4.169 4.320 0.000 0.000 0.216 85 A C 2.360 179.886 177.584 -0.098 0.000 1.181 85 A CA 1.640 53.647 52.037 -0.051 0.000 0.620 85 A CB -0.814 18.165 19.000 -0.035 0.000 0.819 85 A HN 0.722 nan 8.150 nan 0.000 0.442 86 R N -0.132 120.274 120.500 -0.155 0.000 2.115 86 R HA -0.241 4.099 4.340 0.000 0.000 0.239 86 R C 1.600 177.557 176.300 -0.572 0.000 1.133 86 R CA 2.326 58.207 56.100 -0.366 0.000 0.935 86 R CB -0.529 29.550 30.300 -0.367 0.000 0.853 86 R HN 0.491 nan 8.270 nan 0.000 0.433 87 D N 0.240 120.469 120.400 -0.285 0.000 2.104 87 D HA -0.174 4.466 4.640 0.000 0.000 0.194 87 D C 1.942 178.374 176.300 0.221 0.000 0.994 87 D CA 1.433 55.421 54.000 -0.020 0.000 0.830 87 D CB -0.282 40.719 40.800 0.336 0.000 0.959 87 D HN 0.360 nan 8.370 nan 0.000 0.452 88 I N 0.934 121.617 120.570 0.187 0.000 2.208 88 I HA -0.190 3.980 4.170 0.000 0.000 0.245 88 I C 2.543 178.765 176.117 0.175 0.000 1.097 88 I CA 1.338 62.765 61.300 0.212 0.000 1.363 88 I CB -0.588 37.452 38.000 0.067 0.000 1.051 88 I HN 0.039 nan 8.210 nan 0.000 0.413 89 G N 0.475 109.301 108.800 0.044 0.000 2.491 89 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 89 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 89 G C 1.440 176.426 174.900 0.143 0.000 1.180 89 G CA 0.819 45.942 45.100 0.039 0.000 0.774 89 G HN 0.204 nan 8.290 nan 0.000 0.562 90 Y N 0.219 120.543 120.300 0.040 0.000 2.053 90 Y HA -0.176 4.374 4.550 -0.000 0.000 0.277 90 Y C 2.694 178.552 175.900 -0.070 0.000 1.159 90 Y CA 0.725 58.798 58.100 -0.045 0.000 1.125 90 Y CB -1.509 36.902 38.460 -0.082 0.000 0.969 90 Y HN 0.292 nan 8.280 nan 0.000 0.492 91 Y N -0.823 119.572 120.300 0.159 0.000 2.081 91 Y HA -0.279 4.271 4.550 -0.000 0.000 0.280 91 Y C 2.568 178.500 175.900 0.054 0.000 1.163 91 Y CA 1.623 59.781 58.100 0.097 0.000 1.135 91 Y CB -0.975 37.554 38.460 0.115 0.000 0.970 91 Y HN 0.102 nan 8.280 nan 0.000 0.498 92 L N 0.388 121.741 121.223 0.217 0.000 2.046 92 L HA -0.197 4.143 4.340 0.000 0.000 0.208 92 L C 2.512 179.377 176.870 -0.008 0.000 1.077 92 L CA 1.776 56.686 54.840 0.117 0.000 0.747 92 L CB -0.681 41.440 42.059 0.103 0.000 0.896 92 L HN 0.112 nan 8.230 nan 0.000 0.432 93 R N -1.354 119.099 120.500 -0.079 0.000 2.083 93 R HA -0.188 4.152 4.340 0.000 0.000 0.237 93 R C 2.161 178.085 176.300 -0.627 0.000 1.137 93 R CA 1.870 57.774 56.100 -0.327 0.000 0.951 93 R CB -0.149 29.974 30.300 -0.295 0.000 0.851 93 R HN 0.275 nan 8.270 nan 0.000 0.434 94 M N 0.031 119.403 119.600 -0.378 0.000 2.108 94 M HA -0.146 4.334 4.480 0.000 0.000 0.261 94 M C 2.294 178.509 176.300 -0.141 0.000 1.066 94 M CA 1.341 56.502 55.300 -0.231 0.000 1.107 94 M CB -0.826 31.724 32.600 -0.084 0.000 1.356 94 M HN 0.092 nan 8.290 nan 0.000 0.406 95 V N 0.671 120.546 119.914 -0.064 0.000 2.490 95 V HA -0.246 3.874 4.120 0.000 0.000 0.250 95 V C 2.683 178.742 176.094 -0.057 0.000 1.061 95 V CA 2.159 64.448 62.300 -0.018 0.000 1.064 95 V CB -1.552 30.338 31.823 0.112 0.000 0.670 95 V HN 0.652 nan 8.190 nan 0.000 0.461 96 T N -2.379 112.128 114.554 -0.078 0.000 2.812 96 T HA -0.209 4.141 4.350 0.000 0.000 0.264 96 T C 1.897 176.637 174.700 0.066 0.000 1.042 96 T CA 1.359 63.450 62.100 -0.015 0.000 1.140 96 T CB -0.521 68.339 68.868 -0.014 0.000 0.870 96 T HN 0.362 nan 8.240 nan 0.000 0.445 97 Y N 1.379 121.648 120.300 -0.051 0.000 2.165 97 Y HA -0.047 4.503 4.550 -0.000 0.000 0.286 97 Y C 3.245 179.047 175.900 -0.163 0.000 1.155 97 Y CA -0.464 57.596 58.100 -0.066 0.000 1.164 97 Y CB -1.558 36.892 38.460 -0.018 0.000 0.978 97 Y HN 0.355 nan 8.280 nan 0.000 0.513 98 C N -0.301 118.904 119.300 -0.158 0.000 2.413 98 C HA -0.171 4.289 4.460 0.000 0.000 0.276 98 C C 2.930 177.652 174.990 -0.446 0.000 1.248 98 C CA 0.689 59.366 59.018 -0.569 0.000 1.742 98 C CB -1.499 25.439 27.740 -1.336 0.000 2.017 98 C HN 0.480 nan 8.230 nan 0.000 0.481 99 L N 0.355 121.457 121.223 -0.200 0.000 2.027 99 L HA -0.132 4.208 4.340 0.000 0.000 0.206 99 L C 2.588 179.488 176.870 0.048 0.000 1.074 99 L CA 1.283 56.162 54.840 0.065 0.000 0.745 99 L CB -0.542 41.582 42.059 0.108 0.000 0.898 99 L HN 0.306 nan 8.230 nan 0.000 0.433 100 I N 0.189 120.782 120.570 0.038 0.000 2.163 100 I HA -0.293 3.877 4.170 0.000 0.000 0.243 100 I C 2.712 178.838 176.117 0.014 0.000 1.085 100 I CA 1.740 63.066 61.300 0.043 0.000 1.347 100 I CB -1.128 36.907 38.000 0.059 0.000 1.044 100 I HN 0.227 nan 8.210 nan 0.000 0.408 101 A N 0.065 122.873 122.820 -0.021 0.000 2.066 101 A HA 0.167 4.487 4.320 0.000 0.000 0.218 101 A C 1.927 179.486 177.584 -0.041 0.000 1.157 101 A CA 1.204 53.214 52.037 -0.045 0.000 0.670 101 A CB -0.680 18.273 19.000 -0.078 0.000 0.804 101 A HN 0.638 nan 8.150 nan 0.000 0.453 102 G N -2.507 106.287 108.800 -0.009 0.000 2.149 102 G HA2 0.274 4.234 3.960 0.000 0.000 0.235 102 G HA3 0.274 4.234 3.960 0.000 0.000 0.235 102 G C 0.573 175.508 174.900 0.058 0.000 1.018 102 G CA 0.394 45.519 45.100 0.041 0.000 0.728 102 G HN 1.930 nan 8.290 nan 0.000 0.508 103 G N -2.451 106.354 108.800 0.008 0.000 2.523 103 G HA2 0.677 4.637 3.960 0.000 0.000 0.291 103 G HA3 0.677 4.637 3.960 0.000 0.000 0.291 103 G C 0.592 175.384 174.900 -0.180 0.000 1.450 103 G CA 0.808 45.905 45.100 -0.006 0.000 0.790 103 G HN 1.275 nan 8.290 nan 0.000 0.496 104 T N -1.776 112.669 114.554 -0.181 0.000 3.113 104 T HA 0.151 4.501 4.350 0.000 0.000 0.263 104 T C 2.407 176.965 174.700 -0.235 0.000 1.143 104 T CA 1.705 63.605 62.100 -0.334 0.000 1.090 104 T CB -0.147 68.327 68.868 -0.656 0.000 0.922 104 T HN 1.284 nan 8.240 nan 0.000 0.521 105 G N 3.091 111.776 108.800 -0.193 0.000 2.681 105 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 105 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 105 G C -0.529 174.219 174.900 -0.252 0.000 1.210 105 G CA 1.164 46.154 45.100 -0.183 0.000 0.783 105 G HN 0.461 nan 8.290 nan 0.000 0.609 106 P HA -0.128 nan 4.420 nan 0.000 0.216 106 P C 2.093 179.227 177.300 -0.277 0.000 1.153 106 P CA 1.409 64.303 63.100 -0.343 0.000 0.858 106 P CB -0.146 31.534 31.700 -0.033 0.000 0.789 107 M N -0.883 118.644 119.600 -0.122 0.000 2.175 107 M HA -0.149 4.331 4.480 0.000 0.000 0.264 107 M C 1.207 177.483 176.300 -0.040 0.000 1.063 107 M CA 1.824 57.100 55.300 -0.041 0.000 1.119 107 M CB -0.434 32.183 32.600 0.028 0.000 1.377 107 M HN -0.172 nan 8.290 nan 0.000 0.415 108 D N 0.191 120.565 120.400 -0.044 0.000 2.149 108 D HA -0.214 4.426 4.640 0.000 0.000 0.198 108 D C 1.748 177.989 176.300 -0.098 0.000 0.990 108 D CA 1.496 55.490 54.000 -0.010 0.000 0.839 108 D CB -0.192 40.602 40.800 -0.009 0.000 0.948 108 D HN 0.557 nan 8.370 nan 0.000 0.460 109 E N -1.156 118.893 120.200 -0.253 0.000 2.086 109 E HA -0.100 4.250 4.350 0.000 0.000 0.190 109 E C 1.400 177.896 176.600 -0.174 0.000 0.975 109 E CA 0.461 56.681 56.400 -0.300 0.000 0.813 109 E CB 0.151 29.528 29.700 -0.539 0.000 0.768 109 E HN 0.219 nan 8.360 nan 0.000 0.457 110 Y N -0.565 119.708 120.300 -0.045 0.000 2.503 110 Y HA 0.191 4.741 4.550 -0.000 0.000 0.278 110 Y C 1.697 177.530 175.900 -0.112 0.000 1.111 110 Y CA 0.221 58.278 58.100 -0.073 0.000 1.270 110 Y CB 0.101 38.526 38.460 -0.059 0.000 1.063 110 Y HN 0.104 nan 8.280 nan 0.000 0.548 111 L N -1.863 119.365 121.223 0.009 0.000 2.666 111 L HA 0.121 4.461 4.340 0.000 0.000 0.184 111 L C 1.794 178.617 176.870 -0.079 0.000 1.092 111 L CA 0.333 55.115 54.840 -0.095 0.000 0.857 111 L CB -0.131 41.789 42.059 -0.232 0.000 1.281 111 L HN -0.172 nan 8.230 nan 0.000 0.489 112 I N 1.704 122.249 120.570 -0.042 0.000 2.226 112 I HA -0.124 4.046 4.170 0.000 0.000 0.245 112 I C 1.472 177.579 176.117 -0.017 0.000 1.100 112 I CA 0.993 62.282 61.300 -0.018 0.000 1.374 112 I CB -1.535 36.481 38.000 0.026 0.000 1.057 112 I HN 0.262 nan 8.210 nan 0.000 0.413 113 A N 0.877 123.689 122.820 -0.013 0.000 2.473 113 A HA 0.417 4.737 4.320 0.000 0.000 0.282 113 A C 1.397 178.977 177.584 -0.006 0.000 1.163 113 A CA 0.714 52.745 52.037 -0.009 0.000 0.827 113 A CB -0.682 18.312 19.000 -0.010 0.000 1.098 113 A HN 0.780 nan 8.150 nan 0.000 0.515 114 G N 2.200 110.998 108.800 -0.003 0.000 2.176 114 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 114 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 114 G C 0.867 175.772 174.900 0.008 0.000 0.986 114 G CA 0.445 45.549 45.100 0.005 0.000 0.643 114 G HN 0.895 nan 8.290 nan 0.000 0.522 115 I N 1.914 122.481 120.570 -0.006 0.000 2.151 115 I HA -0.074 4.096 4.170 0.000 0.000 0.243 115 I C 2.290 178.410 176.117 0.004 0.000 1.080 115 I CA 2.540 63.834 61.300 -0.010 0.000 1.339 115 I CB -0.270 37.714 38.000 -0.027 0.000 1.039 115 I HN 0.270 nan 8.210 nan 0.000 0.409 116 D N 0.270 120.670 120.400 -0.001 0.000 2.116 116 D HA -0.236 4.404 4.640 0.000 0.000 0.193 116 D C 2.138 178.445 176.300 0.010 0.000 0.998 116 D CA 1.556 55.556 54.000 -0.001 0.000 0.836 116 D CB -0.282 40.513 40.800 -0.008 0.000 0.951 116 D HN 0.424 nan 8.370 nan 0.000 0.449 117 E N 0.069 120.280 120.200 0.017 0.000 2.077 117 E HA -0.100 4.250 4.350 0.000 0.000 0.193 117 E C 2.294 178.930 176.600 0.060 0.000 0.989 117 E CA 0.458 56.873 56.400 0.025 0.000 0.800 117 E CB -0.128 29.587 29.700 0.023 0.000 0.746 117 E HN 0.326 nan 8.360 nan 0.000 0.452 118 I N 1.024 121.653 120.570 0.097 0.000 2.133 118 I HA -0.281 3.889 4.170 0.000 0.000 0.238 118 I C 1.786 178.033 176.117 0.217 0.000 1.074 118 I CA 0.939 62.363 61.300 0.206 0.000 1.342 118 I CB -0.268 37.825 38.000 0.155 0.000 1.053 118 I HN 0.110 nan 8.210 nan 0.000 0.404 119 N N 0.534 119.302 118.700 0.113 0.000 2.149 119 N HA -0.203 4.537 4.740 0.000 0.000 0.188 119 N C 1.865 177.401 175.510 0.044 0.000 1.019 119 N CA 1.036 54.137 53.050 0.084 0.000 0.857 119 N CB -0.476 38.026 38.487 0.024 0.000 0.997 119 N HN 0.305 nan 8.380 nan 0.000 0.426 120 R N 0.664 121.176 120.500 0.020 0.000 2.070 120 R HA -0.062 4.278 4.340 0.000 0.000 0.232 120 R C 1.757 178.042 176.300 -0.024 0.000 1.138 120 R CA 1.646 57.739 56.100 -0.013 0.000 0.936 120 R CB -0.634 29.655 30.300 -0.018 0.000 0.839 120 R HN 0.134 nan 8.270 nan 0.000 0.429 121 T N 0.479 115.013 114.554 -0.032 0.000 2.665 121 T HA -0.174 4.176 4.350 0.000 0.000 0.268 121 T C 1.205 175.743 174.700 -0.270 0.000 1.035 121 T CA 1.765 63.764 62.100 -0.169 0.000 1.151 121 T CB -0.241 68.486 68.868 -0.236 0.000 0.862 121 T HN 0.211 nan 8.240 nan 0.000 0.438 122 F N 0.695 120.642 119.950 -0.004 0.000 2.693 122 F HA 0.314 4.841 4.527 0.000 0.000 0.303 122 F C 0.992 176.780 175.800 -0.020 0.000 1.097 122 F CA -0.303 57.698 58.000 0.002 0.000 1.330 122 F CB -0.181 38.835 39.000 0.027 0.000 1.067 122 F HN 0.109 nan 8.300 nan 0.000 0.565 123 E N 1.022 121.269 120.200 0.078 0.000 2.389 123 E HA -0.220 4.130 4.350 0.000 0.000 0.243 123 E C -0.688 175.869 176.600 -0.071 0.000 1.154 123 E CA -0.015 56.378 56.400 -0.012 0.000 0.723 123 E CB -1.420 28.270 29.700 -0.017 0.000 1.261 123 E HN 0.347 nan 8.360 nan 0.000 0.390 124 L N 0.309 121.502 121.223 -0.048 0.000 2.325 124 L HA 0.372 4.712 4.340 0.000 0.000 0.279 124 L C 0.676 177.240 176.870 -0.511 0.000 1.054 124 L CA -0.508 54.223 54.840 -0.181 0.000 0.804 124 L CB 1.711 43.880 42.059 0.183 0.000 1.200 124 L HN -0.022 nan 8.230 nan 0.000 0.436 125 S N 2.783 117.659 115.700 -1.372 0.000 2.438 125 S HA 0.347 4.817 4.470 0.000 0.000 0.293 125 S C -1.702 172.497 174.600 -0.667 0.000 1.141 125 S CA -1.455 56.045 58.200 -1.167 0.000 1.080 125 S CB 1.280 63.433 63.200 -1.745 0.000 0.978 125 S HN 0.360 nan 8.310 nan 0.000 0.479 126 P HA -0.100 nan 4.420 nan 0.000 0.216 126 P C 1.534 178.817 177.300 -0.028 0.000 1.150 126 P CA 1.124 64.213 63.100 -0.018 0.000 0.843 126 P CB 0.029 31.709 31.700 -0.034 0.000 0.787 127 S N -1.528 114.080 115.700 -0.154 0.000 2.389 127 S HA -0.227 4.243 4.470 0.000 0.000 0.231 127 S C 1.586 176.212 174.600 0.043 0.000 1.052 127 S CA 1.405 59.581 58.200 -0.041 0.000 1.053 127 S CB -1.126 62.024 63.200 -0.083 0.000 0.886 127 S HN 0.222 nan 8.310 nan 0.000 0.456 128 W N 0.710 121.798 121.300 -0.354 0.000 2.333 128 W HA -0.061 4.599 4.660 -0.000 0.000 0.316 128 W C 2.189 178.548 176.519 -0.266 0.000 1.215 128 W CA 0.349 57.431 57.345 -0.438 0.000 1.278 128 W CB -1.755 27.342 29.460 -0.605 0.000 1.154 128 W HN 0.391 nan 8.180 nan 0.000 0.486 129 Y N -0.015 120.351 120.300 0.110 0.000 2.224 129 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 129 Y C 2.528 178.365 175.900 -0.104 0.000 1.146 129 Y CA 1.338 59.389 58.100 -0.082 0.000 1.182 129 Y CB -1.247 37.087 38.460 -0.210 0.000 0.983 129 Y HN -0.151 nan 8.280 nan 0.000 0.524 130 I N -0.191 120.453 120.570 0.124 0.000 2.151 130 I HA -0.327 3.843 4.170 0.000 0.000 0.243 130 I C 2.481 178.665 176.117 0.111 0.000 1.080 130 I CA 1.748 63.104 61.300 0.094 0.000 1.339 130 I CB -0.312 37.752 38.000 0.106 0.000 1.039 130 I HN 0.171 nan 8.210 nan 0.000 0.409 131 E N 1.333 121.637 120.200 0.174 0.000 2.058 131 E HA -0.239 4.111 4.350 0.000 0.000 0.194 131 E C 2.126 178.785 176.600 0.099 0.000 0.997 131 E CA 1.863 58.359 56.400 0.160 0.000 0.801 131 E CB -0.309 29.543 29.700 0.253 0.000 0.746 131 E HN 0.429 nan 8.360 nan 0.000 0.450 132 A N 0.437 123.284 122.820 0.046 0.000 1.892 132 A HA -0.222 4.098 4.320 0.000 0.000 0.218 132 A C 2.388 180.021 177.584 0.082 0.000 1.188 132 A CA 1.951 53.995 52.037 0.012 0.000 0.631 132 A CB -0.954 18.018 19.000 -0.047 0.000 0.822 132 A HN 0.346 nan 8.150 nan 0.000 0.447 133 L N -1.102 120.149 121.223 0.047 0.000 2.027 133 L HA -0.197 4.144 4.340 0.000 0.000 0.206 133 L C 2.589 179.519 176.870 0.099 0.000 1.074 133 L CA 1.827 56.711 54.840 0.073 0.000 0.745 133 L CB -0.511 41.572 42.059 0.040 0.000 0.898 133 L HN 0.323 nan 8.230 nan 0.000 0.433 134 K N -0.634 119.821 120.400 0.091 0.000 2.074 134 K HA -0.269 4.051 4.320 0.000 0.000 0.209 134 K C 2.171 178.810 176.600 0.064 0.000 1.048 134 K CA 2.027 58.357 56.287 0.072 0.000 0.926 134 K CB -0.393 32.149 32.500 0.071 0.000 0.713 134 K HN 0.206 nan 8.250 nan 0.000 0.444 135 Y N 1.353 121.646 120.300 -0.011 0.000 2.181 135 Y HA -0.186 4.364 4.550 0.000 0.000 0.288 135 Y C 1.804 177.690 175.900 -0.024 0.000 1.146 135 Y CA 1.403 59.486 58.100 -0.028 0.000 1.164 135 Y CB -0.056 38.380 38.460 -0.039 0.000 0.982 135 Y HN -0.034 nan 8.280 nan 0.000 0.515 136 I N 0.175 120.830 120.570 0.141 0.000 2.226 136 I HA -0.315 3.855 4.170 0.000 0.000 0.245 136 I C 2.292 178.399 176.117 -0.017 0.000 1.100 136 I CA 1.515 62.871 61.300 0.094 0.000 1.374 136 I CB -0.426 37.690 38.000 0.193 0.000 1.057 136 I HN 0.181 nan 8.210 nan 0.000 0.413 137 K N 1.002 121.403 120.400 0.002 0.000 2.044 137 K HA -0.200 4.120 4.320 0.000 0.000 0.210 137 K C 2.190 178.542 176.600 -0.413 0.000 1.049 137 K CA 1.802 58.031 56.287 -0.097 0.000 0.927 137 K CB -0.314 32.184 32.500 -0.002 0.000 0.713 137 K HN 0.331 nan 8.250 nan 0.000 0.443 138 A N 1.058 123.681 122.820 -0.329 0.000 2.066 138 A HA -0.074 4.246 4.320 0.000 0.000 0.218 138 A C 1.378 178.699 177.584 -0.438 0.000 1.157 138 A CA 1.202 53.034 52.037 -0.342 0.000 0.670 138 A CB -0.035 18.803 19.000 -0.270 0.000 0.804 138 A HN 0.264 nan 8.150 nan 0.000 0.453 139 N N -1.233 117.148 118.700 -0.531 0.000 2.159 139 N HA 0.024 4.764 4.740 0.000 0.000 0.217 139 N C 0.841 176.211 175.510 -0.232 0.000 1.223 139 N CA 0.645 53.435 53.050 -0.433 0.000 0.896 139 N CB 0.123 38.213 38.487 -0.662 0.000 1.064 139 N HN 0.815 nan 8.380 nan 0.000 0.518 140 H N -0.208 118.808 119.070 -0.089 0.000 2.462 140 H HA 0.182 4.738 4.556 -0.000 0.000 0.292 140 H C 1.572 176.888 175.328 -0.019 0.000 1.049 140 H CA 1.271 57.303 56.048 -0.026 0.000 1.334 140 H CB -0.513 29.251 29.762 0.003 0.000 1.404 140 H HN 0.112 nan 8.280 nan 0.000 0.544 141 G N 0.174 109.039 108.800 0.107 0.000 2.168 141 G HA2 -0.314 3.646 3.960 0.000 0.000 0.263 141 G HA3 -0.314 3.646 3.960 0.000 0.000 0.263 141 G C 0.182 175.195 174.900 0.188 0.000 0.977 141 G CA 0.391 45.556 45.100 0.108 0.000 0.659 141 G HN 0.473 nan 8.290 nan 0.000 0.533 142 L N 0.768 122.208 121.223 0.362 0.000 2.472 142 L HA 0.579 4.919 4.340 0.000 0.000 0.260 142 L C 1.151 178.103 176.870 0.137 0.000 1.209 142 L CA 0.351 55.278 54.840 0.145 0.000 0.817 142 L CB 0.983 43.013 42.059 -0.047 0.000 1.106 142 L HN 0.511 nan 8.230 nan 0.000 0.479 143 S N -0.817 114.923 115.700 0.067 0.000 2.697 143 S HA 0.862 5.332 4.470 0.000 0.000 0.289 143 S C 0.037 174.654 174.600 0.029 0.000 1.149 143 S CA -0.265 57.966 58.200 0.052 0.000 0.850 143 S CB 1.465 64.687 63.200 0.037 0.000 1.151 143 S HN 1.208 nan 8.310 nan 0.000 0.491 144 G N 1.389 110.202 108.800 0.023 0.000 2.582 144 G HA2 -0.291 3.669 3.960 0.000 0.000 0.288 144 G HA3 -0.291 3.669 3.960 0.000 0.000 0.288 144 G C 0.143 175.046 174.900 0.006 0.000 1.247 144 G CA 0.824 45.932 45.100 0.013 0.000 0.972 144 G HN 0.782 nan 8.290 nan 0.000 0.557 145 D N 0.639 121.040 120.400 0.002 0.000 2.178 145 D HA 0.138 4.778 4.640 0.000 0.000 0.202 145 D C 2.771 179.062 176.300 -0.014 0.000 0.974 145 D CA 1.915 55.911 54.000 -0.006 0.000 0.841 145 D CB -0.714 40.086 40.800 -0.001 0.000 0.953 145 D HN 0.757 nan 8.370 nan 0.000 0.478 146 A N 1.321 124.135 122.820 -0.010 0.000 1.865 146 A HA -0.124 4.196 4.320 0.000 0.000 0.217 146 A C 2.359 179.903 177.584 -0.065 0.000 1.191 146 A CA 2.437 54.459 52.037 -0.026 0.000 0.623 146 A CB -0.878 18.109 19.000 -0.020 0.000 0.826 146 A HN 0.235 nan 8.150 nan 0.000 0.444 147 A N -0.546 122.246 122.820 -0.047 0.000 1.873 147 A HA -0.085 4.235 4.320 0.000 0.000 0.218 147 A C 2.252 179.824 177.584 -0.020 0.000 1.193 147 A CA 2.188 54.206 52.037 -0.030 0.000 0.629 147 A CB -1.151 17.903 19.000 0.089 0.000 0.826 147 A HN 0.528 nan 8.150 nan 0.000 0.447 148 V N -0.168 119.735 119.914 -0.018 0.000 2.343 148 V HA -0.249 3.871 4.120 0.000 0.000 0.247 148 V C 2.489 178.531 176.094 -0.088 0.000 1.051 148 V CA 2.229 64.509 62.300 -0.032 0.000 1.036 148 V CB -0.794 31.012 31.823 -0.029 0.000 0.654 148 V HN 0.690 nan 8.190 nan 0.000 0.451 149 E N 0.234 120.371 120.200 -0.106 0.000 2.047 149 E HA -0.204 4.146 4.350 0.000 0.000 0.191 149 E C 2.345 178.798 176.600 -0.244 0.000 0.987 149 E CA 1.290 57.571 56.400 -0.199 0.000 0.799 149 E CB -0.206 29.436 29.700 -0.097 0.000 0.752 149 E HN 0.542 nan 8.360 nan 0.000 0.449 150 A N 1.522 124.290 122.820 -0.087 0.000 1.892 150 A HA -0.248 4.072 4.320 0.000 0.000 0.218 150 A C 1.908 179.501 177.584 0.015 0.000 1.188 150 A CA 1.870 53.905 52.037 -0.003 0.000 0.631 150 A CB -0.703 18.202 19.000 -0.159 0.000 0.822 150 A HN 0.242 nan 8.150 nan 0.000 0.447 151 N N 0.266 118.962 118.700 -0.007 0.000 2.166 151 N HA -0.140 4.600 4.740 0.000 0.000 0.186 151 N C 2.101 177.618 175.510 0.012 0.000 1.019 151 N CA 1.752 54.839 53.050 0.062 0.000 0.856 151 N CB -0.496 38.038 38.487 0.077 0.000 0.993 151 N HN 0.668 nan 8.380 nan 0.000 0.426 152 S N -0.009 115.614 115.700 -0.128 0.000 2.370 152 S HA -0.171 4.299 4.470 0.000 0.000 0.226 152 S C 1.865 176.416 174.600 -0.082 0.000 1.033 152 S CA 0.904 58.999 58.200 -0.175 0.000 1.011 152 S CB -0.687 62.314 63.200 -0.333 0.000 0.852 152 S HN 0.305 nan 8.310 nan 0.000 0.457 153 Y N 1.926 122.275 120.300 0.082 0.000 2.242 153 Y HA 0.198 4.748 4.550 0.000 0.000 0.291 153 Y C 2.325 178.345 175.900 0.200 0.000 1.137 153 Y CA 0.335 58.507 58.100 0.119 0.000 1.181 153 Y CB -0.816 37.681 38.460 0.061 0.000 0.989 153 Y HN 0.218 nan 8.280 nan 0.000 0.527 154 L N -0.391 121.005 121.223 0.287 0.000 2.056 154 L HA -0.200 4.140 4.340 0.000 0.000 0.207 154 L C 1.900 178.889 176.870 0.198 0.000 1.078 154 L CA 1.454 56.435 54.840 0.234 0.000 0.749 154 L CB -0.483 41.692 42.059 0.193 0.000 0.901 154 L HN 0.127 nan 8.230 nan 0.000 0.433 155 D N -1.165 119.334 120.400 0.166 0.000 2.219 155 D HA -0.198 4.442 4.640 0.000 0.000 0.205 155 D C 1.873 178.267 176.300 0.156 0.000 0.970 155 D CA 1.015 55.092 54.000 0.130 0.000 0.851 155 D CB -0.019 40.835 40.800 0.091 0.000 0.943 155 D HN 0.322 nan 8.370 nan 0.000 0.488 156 Y N 2.030 122.388 120.300 0.097 0.000 2.109 156 Y HA -0.175 4.375 4.550 0.000 0.000 0.285 156 Y C 2.399 178.372 175.900 0.121 0.000 1.131 156 Y CA 1.776 59.941 58.100 0.109 0.000 1.121 156 Y CB -0.486 38.068 38.460 0.156 0.000 0.987 156 Y HN -0.053 nan 8.280 nan 0.000 0.495 157 A N 0.662 123.624 122.820 0.236 0.000 1.903 157 A HA -0.270 4.050 4.320 0.000 0.000 0.219 157 A C 2.301 179.922 177.584 0.061 0.000 1.191 157 A CA 2.489 54.630 52.037 0.174 0.000 0.638 157 A CB -1.384 17.811 19.000 0.327 0.000 0.823 157 A HN 0.609 nan 8.150 nan 0.000 0.451 158 I N -0.182 120.428 120.570 0.068 0.000 2.163 158 I HA -0.295 3.875 4.170 0.000 0.000 0.243 158 I C 2.305 178.420 176.117 -0.003 0.000 1.085 158 I CA 1.426 62.749 61.300 0.038 0.000 1.347 158 I CB -0.514 37.518 38.000 0.054 0.000 1.044 158 I HN 0.345 nan 8.210 nan 0.000 0.408 159 N N 0.978 119.657 118.700 -0.035 0.000 2.149 159 N HA -0.156 4.584 4.740 0.000 0.000 0.188 159 N C 1.883 177.326 175.510 -0.111 0.000 1.019 159 N CA 1.635 54.643 53.050 -0.069 0.000 0.857 159 N CB -0.236 38.199 38.487 -0.088 0.000 0.997 159 N HN 0.384 nan 8.380 nan 0.000 0.426 160 A N 0.656 123.367 122.820 -0.182 0.000 1.972 160 A HA -0.035 4.285 4.320 0.000 0.000 0.219 160 A C 2.047 179.589 177.584 -0.070 0.000 1.169 160 A CA 0.879 52.814 52.037 -0.170 0.000 0.635 160 A CB -0.394 18.478 19.000 -0.213 0.000 0.810 160 A HN 0.250 nan 8.150 nan 0.000 0.446 161 L N 0.121 121.325 121.223 -0.031 0.000 2.611 161 L HA 0.139 4.479 4.340 0.000 0.000 0.229 161 L C 0.594 177.459 176.870 -0.008 0.000 1.137 161 L CA 0.222 55.059 54.840 -0.004 0.000 0.901 161 L CB -0.120 41.955 42.059 0.026 0.000 1.098 161 L HN 0.507 nan 8.230 nan 0.000 0.456 162 S N 0.000 115.690 115.700 -0.017 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 162 S CB 0.000 63.204 63.200 0.007 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517