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 1iam_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTSVSPSKVI LPRGGSVLVT cSTScDQPKL LGIETPLPKK ELLLPGNNRK DATA SEQUENCE VYELSNVQED SQPMcYSNcP DGQSTAKTFL TVYWTPERVE LAPLPSWQPV DATA SEQUENCE GKQLTLRcQV EGGAPRAQLT VVLLRGEKEL KREPAVGEPA EVTTTVLVRR DATA SEQUENCE DHHGAQFScR TELDLRPQGL ELFENTSAPY QLQTF 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.019 176.000 0.031 0.000 1.003 1 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 1 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 2 T N 1.448 116.025 114.554 0.039 0.000 2.910 2 T HA 0.751 5.101 4.350 0.000 0.000 0.293 2 T C -0.379 174.343 174.700 0.037 0.000 1.015 2 T CA -0.201 61.923 62.100 0.039 0.000 1.094 2 T CB 0.892 69.792 68.868 0.054 0.000 0.968 2 T HN 0.265 nan 8.240 nan 0.000 0.521 3 S N 0.750 116.470 115.700 0.033 0.000 2.556 3 S HA 0.694 5.164 4.470 0.000 0.000 0.271 3 S C -1.257 173.365 174.600 0.036 0.000 1.135 3 S CA -0.746 57.475 58.200 0.035 0.000 0.858 3 S CB 2.144 65.362 63.200 0.030 0.000 1.114 3 S HN 0.626 nan 8.310 nan 0.000 0.468 4 V N 1.564 121.504 119.914 0.043 0.000 2.841 4 V HA 0.911 5.031 4.120 0.000 0.000 0.310 4 V C -1.155 174.969 176.094 0.049 0.000 1.090 4 V CA -0.196 62.132 62.300 0.046 0.000 0.930 4 V CB 2.130 33.981 31.823 0.046 0.000 1.014 4 V HN 0.891 nan 8.190 nan 0.000 0.425 5 S N 6.919 122.648 115.700 0.048 0.000 2.619 5 S HA 0.762 5.232 4.470 0.000 0.000 0.280 5 S C -3.049 171.580 174.600 0.049 0.000 1.150 5 S CA -1.049 57.179 58.200 0.046 0.000 0.978 5 S CB 2.234 65.455 63.200 0.036 0.000 1.041 5 S HN 0.665 nan 8.310 nan 0.000 0.485 6 P HA 0.274 nan 4.420 nan 0.000 0.277 6 P C 0.390 177.734 177.300 0.074 0.000 1.240 6 P CA -0.529 62.606 63.100 0.059 0.000 0.798 6 P CB 0.854 32.591 31.700 0.061 0.000 0.979 7 S N 0.025 115.774 115.700 0.081 0.000 2.527 7 S HA 0.070 4.540 4.470 0.000 0.000 0.222 7 S C 0.571 175.268 174.600 0.161 0.000 0.985 7 S CA 0.481 58.750 58.200 0.115 0.000 0.921 7 S CB -0.409 62.849 63.200 0.097 0.000 0.772 7 S HN 0.447 nan 8.310 nan 0.000 0.529 8 K N 0.876 121.350 120.400 0.123 0.000 2.543 8 K HA 0.614 4.934 4.320 0.000 0.000 0.255 8 K C -1.759 174.905 176.600 0.107 0.000 0.934 8 K CA -0.658 55.710 56.287 0.135 0.000 0.810 8 K CB 1.919 34.470 32.500 0.084 0.000 1.315 8 K HN 0.045 nan 8.250 nan 0.000 0.433 9 V N 3.218 123.203 119.914 0.119 0.000 3.012 9 V HA 0.601 4.721 4.120 0.000 0.000 0.307 9 V C -0.851 175.317 176.094 0.123 0.000 1.166 9 V CA -0.909 61.454 62.300 0.105 0.000 0.974 9 V CB 1.890 33.768 31.823 0.091 0.000 1.040 9 V HN 0.868 nan 8.190 nan 0.000 0.428 10 I N 4.851 125.503 120.570 0.136 0.000 2.436 10 I HA 0.789 4.959 4.170 0.000 0.000 0.289 10 I C -1.007 175.254 176.117 0.241 0.000 1.010 10 I CA -0.706 60.709 61.300 0.191 0.000 1.098 10 I CB 1.381 39.491 38.000 0.184 0.000 1.266 10 I HN 0.838 nan 8.210 nan 0.000 0.434 11 L N 6.756 128.116 121.223 0.228 0.000 2.415 11 L HA 0.833 5.173 4.340 0.000 0.000 0.256 11 L C -2.876 173.892 176.870 -0.170 0.000 1.010 11 L CA -1.909 53.005 54.840 0.123 0.000 0.826 11 L CB 2.061 44.149 42.059 0.049 0.000 1.405 11 L HN 0.259 nan 8.230 nan 0.000 0.410 12 P HA 0.055 nan 4.420 nan 0.000 0.272 12 P C -0.895 176.177 177.300 -0.379 0.000 1.223 12 P CA -0.262 62.304 63.100 -0.889 0.000 0.784 12 P CB 0.757 32.088 31.700 -0.615 0.000 0.923 13 R N 1.369 121.691 120.500 -0.296 0.000 2.585 13 R HA 0.189 4.529 4.340 0.000 0.000 0.275 13 R C 1.259 177.440 176.300 -0.198 0.000 1.018 13 R CA 1.348 57.329 56.100 -0.197 0.000 1.072 13 R CB -0.907 29.200 30.300 -0.321 0.000 0.953 13 R HN 0.857 nan 8.270 nan 0.000 0.419 14 G N 2.338 111.045 108.800 -0.156 0.000 2.162 14 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 14 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 14 G C 0.347 175.189 174.900 -0.096 0.000 0.976 14 G CA 0.080 45.104 45.100 -0.127 0.000 0.655 14 G HN 0.971 nan 8.290 nan 0.000 0.533 15 G N -0.728 108.015 108.800 -0.095 0.000 2.535 15 G HA2 0.653 4.614 3.960 0.000 0.000 0.282 15 G HA3 0.653 4.614 3.960 0.000 0.000 0.282 15 G C 0.022 174.900 174.900 -0.037 0.000 1.350 15 G CA 0.595 45.655 45.100 -0.066 0.000 1.039 15 G HN 0.961 nan 8.290 nan 0.000 0.509 16 S N -2.205 113.484 115.700 -0.018 0.000 2.599 16 S HA 0.682 5.152 4.470 0.000 0.000 0.294 16 S C -1.167 173.440 174.600 0.012 0.000 1.094 16 S CA -0.555 57.643 58.200 -0.003 0.000 0.931 16 S CB 2.008 65.208 63.200 -0.001 0.000 1.093 16 S HN 0.837 nan 8.310 nan 0.000 0.488 17 V N 2.461 122.388 119.914 0.022 0.000 3.012 17 V HA 0.552 4.672 4.120 0.000 0.000 0.307 17 V C -1.817 174.302 176.094 0.041 0.000 1.166 17 V CA -0.823 61.497 62.300 0.033 0.000 0.974 17 V CB 1.845 33.691 31.823 0.039 0.000 1.040 17 V HN 0.838 nan 8.190 nan 0.000 0.428 18 L N 5.753 127.001 121.223 0.042 0.000 2.276 18 L HA 0.667 5.007 4.340 0.000 0.000 0.286 18 L C -0.780 176.125 176.870 0.059 0.000 1.061 18 L CA -0.597 54.272 54.840 0.048 0.000 0.807 18 L CB 1.705 43.782 42.059 0.031 0.000 1.177 18 L HN 0.449 nan 8.230 nan 0.000 0.429 19 V N 2.051 122.018 119.914 0.089 0.000 2.540 19 V HA 0.438 4.558 4.120 0.000 0.000 0.302 19 V C -0.106 176.065 176.094 0.127 0.000 1.035 19 V CA -0.518 61.843 62.300 0.101 0.000 0.873 19 V CB 2.084 33.970 31.823 0.105 0.000 0.992 19 V HN 0.713 nan 8.190 nan 0.000 0.428 20 T N 3.440 118.045 114.554 0.085 0.000 2.786 20 T HA 0.356 4.706 4.350 0.000 0.000 0.283 20 T C -0.392 174.352 174.700 0.074 0.000 0.992 20 T CA -0.230 61.908 62.100 0.064 0.000 0.954 20 T CB 0.849 69.730 68.868 0.022 0.000 0.934 20 T HN 0.714 nan 8.240 nan 0.000 0.440 21 c N 3.016 121.676 118.600 0.099 0.000 2.295 21 c HA 0.808 5.378 4.570 0.000 0.000 0.331 21 c C 0.858 174.966 174.090 0.029 0.000 1.280 21 c CA -0.469 55.901 56.329 0.070 0.000 1.746 21 c CB 0.311 42.881 42.510 0.100 0.000 2.328 21 c HN 0.873 nan 8.230 nan 0.000 0.521 22 S N 1.264 116.976 115.700 0.019 0.000 2.632 22 S HA 0.838 5.308 4.470 0.000 0.000 0.289 22 S C -0.835 173.773 174.600 0.012 0.000 1.115 22 S CA -0.252 57.954 58.200 0.010 0.000 0.889 22 S CB 1.950 65.157 63.200 0.012 0.000 1.116 22 S HN 0.833 nan 8.310 nan 0.000 0.486 23 T N 1.200 115.761 114.554 0.011 0.000 3.032 23 T HA 0.407 4.757 4.350 0.000 0.000 0.312 23 T C 0.395 175.103 174.700 0.014 0.000 1.078 23 T CA -0.428 61.682 62.100 0.016 0.000 1.028 23 T CB 1.384 70.264 68.868 0.020 0.000 1.091 23 T HN 0.414 nan 8.240 nan 0.000 0.457 24 S N 1.999 117.708 115.700 0.016 0.000 2.522 24 S HA 0.061 4.531 4.470 0.000 0.000 0.227 24 S C 1.327 175.935 174.600 0.013 0.000 0.986 24 S CA 0.268 58.476 58.200 0.013 0.000 0.929 24 S CB -0.775 62.434 63.200 0.014 0.000 0.769 24 S HN 0.926 nan 8.310 nan 0.000 0.529 25 c N 1.469 120.078 118.600 0.015 0.000 2.605 25 c HA 0.390 4.960 4.570 0.000 0.000 0.404 25 c C 1.411 175.508 174.090 0.012 0.000 1.284 25 c CA -1.108 55.230 56.329 0.015 0.000 2.199 25 c CB 0.031 42.552 42.510 0.018 0.000 2.647 25 c HN 0.330 nan 8.230 nan 0.000 0.604 26 D N 0.886 121.292 120.400 0.011 0.000 2.156 26 D HA -0.121 4.519 4.640 0.000 0.000 0.190 26 D C 0.792 177.097 176.300 0.009 0.000 0.998 26 D CA 1.893 55.899 54.000 0.009 0.000 0.842 26 D CB -0.090 40.714 40.800 0.008 0.000 0.974 26 D HN 0.865 nan 8.370 nan 0.000 0.447 27 Q N 0.894 120.701 119.800 0.011 0.000 2.462 27 Q HA 0.396 4.736 4.340 0.000 0.000 0.247 27 Q C -2.625 173.385 176.000 0.017 0.000 1.044 27 Q CA -1.924 53.886 55.803 0.013 0.000 0.803 27 Q CB 1.286 30.031 28.738 0.012 0.000 1.190 27 Q HN 0.106 nan 8.270 nan 0.000 0.507 28 P HA 0.152 nan 4.420 nan 0.000 0.282 28 P C 0.065 177.384 177.300 0.030 0.000 1.274 28 P CA -0.249 62.867 63.100 0.026 0.000 0.770 28 P CB 0.892 32.606 31.700 0.022 0.000 0.867 29 K N 1.938 122.361 120.400 0.038 0.000 2.228 29 K HA 0.112 4.432 4.320 0.000 0.000 0.202 29 K C 0.454 177.086 176.600 0.053 0.000 1.051 29 K CA 0.767 57.078 56.287 0.039 0.000 0.960 29 K CB -0.039 32.483 32.500 0.038 0.000 0.743 29 K HN 0.258 nan 8.250 nan 0.000 0.458 30 L N -0.089 121.178 121.223 0.073 0.000 2.591 30 L HA 0.470 4.810 4.340 0.000 0.000 0.257 30 L C -2.366 174.565 176.870 0.102 0.000 0.935 30 L CA -0.910 53.993 54.840 0.105 0.000 0.873 30 L CB 1.989 44.142 42.059 0.156 0.000 1.397 30 L HN -0.091 nan 8.230 nan 0.000 0.414 31 L N 3.945 125.190 121.223 0.037 0.000 2.493 31 L HA 1.037 5.377 4.340 0.000 0.000 0.265 31 L C -0.564 176.162 176.870 -0.239 0.000 0.954 31 L CA 0.855 55.643 54.840 -0.086 0.000 0.844 31 L CB 1.781 43.818 42.059 -0.037 0.000 1.302 31 L HN 0.910 nan 8.230 nan 0.000 0.405 32 G N 3.797 112.177 108.800 -0.700 0.000 2.490 32 G HA2 0.517 4.477 3.960 0.000 0.000 0.308 32 G HA3 0.517 4.477 3.960 0.000 0.000 0.308 32 G C -2.140 172.188 174.900 -0.953 0.000 1.286 32 G CA -0.361 44.312 45.100 -0.712 0.000 0.825 32 G HN 0.759 nan 8.290 nan 0.000 0.479 33 I N -0.083 120.083 120.570 -0.675 0.000 2.686 33 I HA 0.579 4.749 4.170 0.000 0.000 0.295 33 I C -1.141 174.903 176.117 -0.123 0.000 1.114 33 I CA -0.729 60.304 61.300 -0.446 0.000 1.038 33 I CB 2.329 39.915 38.000 -0.689 0.000 1.238 33 I HN 0.586 nan 8.210 nan 0.000 0.420 34 E N 5.292 125.522 120.200 0.050 0.000 2.113 34 E HA 0.499 4.849 4.350 0.000 0.000 0.273 34 E C -1.317 175.260 176.600 -0.039 0.000 0.924 34 E CA -0.224 56.211 56.400 0.058 0.000 0.764 34 E CB 1.451 31.208 29.700 0.096 0.000 1.104 34 E HN 0.623 nan 8.360 nan 0.000 0.406 35 T N 3.469 117.987 114.554 -0.060 0.000 3.128 35 T HA 0.241 4.591 4.350 0.000 0.000 0.363 35 T C -2.427 172.239 174.700 -0.057 0.000 1.610 35 T CA -0.938 61.120 62.100 -0.070 0.000 1.126 35 T CB 1.339 70.150 68.868 -0.095 0.000 1.416 35 T HN 0.372 nan 8.240 nan 0.000 0.480 36 P HA 0.268 nan 4.420 nan 0.000 0.245 36 P C 0.544 177.823 177.300 -0.035 0.000 1.206 36 P CA -0.123 62.956 63.100 -0.036 0.000 0.781 36 P CB 0.212 31.893 31.700 -0.032 0.000 0.994 37 L N 1.412 122.611 121.223 -0.040 0.000 2.461 37 L HA 0.163 4.503 4.340 0.000 0.000 0.272 37 L C -1.897 174.956 176.870 -0.028 0.000 1.197 37 L CA -1.829 52.990 54.840 -0.034 0.000 0.836 37 L CB -0.429 41.608 42.059 -0.036 0.000 1.105 37 L HN -0.185 nan 8.230 nan 0.000 0.477 38 P HA 0.048 nan 4.420 nan 0.000 0.266 38 P C -1.348 175.952 177.300 0.000 0.000 1.215 38 P CA 0.099 63.192 63.100 -0.011 0.000 0.763 38 P CB 0.263 31.956 31.700 -0.012 0.000 0.806 39 K N 1.877 122.283 120.400 0.011 0.000 2.395 39 K HA 0.704 5.024 4.320 0.000 0.000 0.247 39 K C -0.847 175.795 176.600 0.071 0.000 0.973 39 K CA -1.189 55.124 56.287 0.043 0.000 0.828 39 K CB 2.582 35.099 32.500 0.028 0.000 1.272 39 K HN 0.086 nan 8.250 nan 0.000 0.439 40 K N 1.232 121.696 120.400 0.107 0.000 2.482 40 K HA 0.134 4.454 4.320 0.000 0.000 0.251 40 K C -1.573 175.091 176.600 0.108 0.000 0.936 40 K CA -0.518 55.819 56.287 0.083 0.000 0.791 40 K CB 2.292 34.817 32.500 0.043 0.000 1.213 40 K HN 0.760 nan 8.250 nan 0.000 0.428 41 E N 4.469 124.705 120.200 0.059 0.000 2.174 41 E HA 0.217 4.567 4.350 0.000 0.000 0.282 41 E C -0.792 175.733 176.600 -0.125 0.000 0.992 41 E CA -0.577 55.771 56.400 -0.086 0.000 0.803 41 E CB 0.777 30.428 29.700 -0.081 0.000 1.090 41 E HN 0.339 nan 8.360 nan 0.000 0.396 42 L N 3.323 124.432 121.223 -0.189 0.000 2.635 42 L HA 0.467 4.807 4.340 0.000 0.000 0.250 42 L C -0.699 176.079 176.870 -0.153 0.000 1.117 42 L CA -0.720 54.041 54.840 -0.132 0.000 0.834 42 L CB 0.409 42.404 42.059 -0.106 0.000 1.544 42 L HN 0.516 nan 8.230 nan 0.000 0.511 43 L N 0.067 121.226 121.223 -0.108 0.000 2.438 43 L HA 0.509 4.849 4.340 0.000 0.000 0.270 43 L C -0.435 176.389 176.870 -0.077 0.000 0.972 43 L CA 0.323 55.105 54.840 -0.098 0.000 0.831 43 L CB 1.563 43.580 42.059 -0.070 0.000 1.273 43 L HN 0.404 nan 8.230 nan 0.000 0.405 44 L N 3.258 124.434 121.223 -0.079 0.000 2.777 44 L HA 0.508 4.848 4.340 0.000 0.000 0.218 44 L C -1.080 175.762 176.870 -0.047 0.000 1.960 44 L CA -1.024 53.782 54.840 -0.057 0.000 2.783 44 L CB 0.382 42.405 42.059 -0.060 0.000 2.715 44 L HN 0.392 nan 8.230 nan 0.000 0.652 45 P HA 0.024 nan 4.420 nan 0.000 0.234 45 P C 0.709 177.988 177.300 -0.035 0.000 1.167 45 P CA 1.197 64.278 63.100 -0.031 0.000 0.763 45 P CB 0.163 31.849 31.700 -0.023 0.000 0.835 46 G N -0.628 108.142 108.800 -0.050 0.000 2.779 46 G HA2 -0.411 3.549 3.960 0.000 0.000 0.230 46 G HA3 -0.411 3.549 3.960 0.000 0.000 0.230 46 G C 1.366 176.242 174.900 -0.041 0.000 1.243 46 G CA 0.872 45.940 45.100 -0.054 0.000 0.769 46 G HN 0.272 nan 8.290 nan 0.000 0.516 47 N N 1.264 119.948 118.700 -0.026 0.000 2.124 47 N HA 0.041 4.782 4.740 0.000 0.000 0.189 47 N C 1.740 177.242 175.510 -0.014 0.000 1.050 47 N CA 1.686 54.727 53.050 -0.015 0.000 0.848 47 N CB -0.645 37.836 38.487 -0.009 0.000 1.027 47 N HN 0.499 nan 8.380 nan 0.000 0.435 48 N N -0.265 118.428 118.700 -0.013 0.000 2.463 48 N HA 0.112 4.852 4.740 0.000 0.000 0.181 48 N C -0.413 175.089 175.510 -0.013 0.000 1.078 48 N CA 0.444 53.489 53.050 -0.008 0.000 0.902 48 N CB 0.463 38.948 38.487 -0.004 0.000 0.970 48 N HN 0.104 nan 8.380 nan 0.000 0.451 49 R N -0.017 120.468 120.500 -0.026 0.000 2.651 49 R HA 0.423 4.763 4.340 0.000 0.000 0.278 49 R C -0.889 175.368 176.300 -0.071 0.000 1.010 49 R CA -0.632 55.448 56.100 -0.035 0.000 0.896 49 R CB 2.262 32.544 30.300 -0.031 0.000 1.211 49 R HN -0.083 nan 8.270 nan 0.000 0.456 50 K N 1.569 121.914 120.400 -0.093 0.000 2.464 50 K HA 0.521 4.841 4.320 0.000 0.000 0.253 50 K C -1.128 175.283 176.600 -0.316 0.000 0.933 50 K CA -0.863 55.283 56.287 -0.235 0.000 0.801 50 K CB 2.992 35.342 32.500 -0.250 0.000 1.271 50 K HN 0.158 nan 8.250 nan 0.000 0.430 51 V N 2.905 122.541 119.914 -0.462 0.000 2.555 51 V HA 0.472 4.592 4.120 0.000 0.000 0.302 51 V C -1.356 174.420 176.094 -0.530 0.000 1.038 51 V CA -0.833 61.269 62.300 -0.330 0.000 0.887 51 V CB 0.980 32.709 31.823 -0.157 0.000 0.991 51 V HN 0.618 nan 8.190 nan 0.000 0.434 52 Y N 1.464 121.749 120.300 -0.025 0.000 2.462 52 Y HA 0.530 5.080 4.550 0.000 0.000 0.346 52 Y C 0.071 175.961 175.900 -0.016 0.000 0.976 52 Y CA -0.781 57.305 58.100 -0.023 0.000 1.044 52 Y CB 1.921 40.363 38.460 -0.029 0.000 1.230 52 Y HN 0.638 nan 8.280 nan 0.000 0.455 53 E N 2.963 123.246 120.200 0.138 0.000 2.109 53 E HA 0.424 4.774 4.350 0.000 0.000 0.278 53 E C -1.713 174.930 176.600 0.072 0.000 0.954 53 E CA -0.777 55.670 56.400 0.078 0.000 0.779 53 E CB 0.767 30.492 29.700 0.041 0.000 1.093 53 E HN 0.490 nan 8.360 nan 0.000 0.401 54 L N 3.855 125.109 121.223 0.052 0.000 2.289 54 L HA 0.330 4.670 4.340 0.000 0.000 0.285 54 L C -0.165 176.711 176.870 0.010 0.000 1.049 54 L CA -0.070 54.784 54.840 0.023 0.000 0.804 54 L CB 1.327 43.392 42.059 0.009 0.000 1.195 54 L HN 0.571 nan 8.230 nan 0.000 0.428 55 S N 1.594 117.294 115.700 -0.000 0.000 2.568 55 S HA 0.551 5.021 4.470 0.000 0.000 0.293 55 S C 0.029 174.616 174.600 -0.023 0.000 1.089 55 S CA -0.831 57.363 58.200 -0.010 0.000 0.945 55 S CB 1.419 64.615 63.200 -0.007 0.000 1.077 55 S HN 0.612 nan 8.310 nan 0.000 0.485 56 N N -0.043 118.637 118.700 -0.033 0.000 2.727 56 N HA -0.154 4.586 4.740 0.000 0.000 0.251 56 N C -0.781 174.698 175.510 -0.052 0.000 1.040 56 N CA 0.557 53.578 53.050 -0.049 0.000 0.712 56 N CB -1.461 36.997 38.487 -0.048 0.000 0.912 56 N HN 0.658 nan 8.380 nan 0.000 0.545 57 V N 1.657 121.544 119.914 -0.046 0.000 2.403 57 V HA 0.033 4.153 4.120 0.000 0.000 0.265 57 V C 1.421 177.482 176.094 -0.055 0.000 1.034 57 V CA 0.115 62.392 62.300 -0.038 0.000 1.036 57 V CB 1.358 33.169 31.823 -0.019 0.000 1.032 57 V HN 0.400 nan 8.190 nan 0.000 0.478 58 Q N 3.241 123.005 119.800 -0.061 0.000 2.339 58 Q HA 0.104 4.444 4.340 0.000 0.000 0.205 58 Q C 0.666 176.641 176.000 -0.042 0.000 0.925 58 Q CA 0.635 56.382 55.803 -0.093 0.000 0.898 58 Q CB 0.693 29.363 28.738 -0.114 0.000 1.013 58 Q HN 0.996 nan 8.270 nan 0.000 0.504 59 E N -0.195 120.009 120.200 0.006 0.000 2.433 59 E HA 0.310 4.660 4.350 0.000 0.000 0.278 59 E C -1.301 175.334 176.600 0.059 0.000 0.976 59 E CA -0.852 55.586 56.400 0.063 0.000 0.793 59 E CB 0.861 30.595 29.700 0.058 0.000 1.311 59 E HN -0.274 nan 8.360 nan 0.000 0.460 60 D N 0.711 121.162 120.400 0.086 0.000 2.548 60 D HA 0.192 4.832 4.640 0.000 0.000 0.231 60 D C -0.749 175.570 176.300 0.033 0.000 1.142 60 D CA 0.858 54.904 54.000 0.076 0.000 0.866 60 D CB 0.875 41.734 40.800 0.099 0.000 1.190 60 D HN 0.312 nan 8.370 nan 0.000 0.469 61 S N 0.494 116.198 115.700 0.007 0.000 2.550 61 S HA 0.390 4.860 4.470 0.000 0.000 0.270 61 S C -1.231 173.287 174.600 -0.137 0.000 1.145 61 S CA -0.760 57.408 58.200 -0.052 0.000 0.852 61 S CB 1.327 64.502 63.200 -0.043 0.000 1.119 61 S HN 0.259 nan 8.310 nan 0.000 0.465 62 Q N 1.804 121.468 119.800 -0.227 0.000 2.943 62 Q HA 0.355 4.695 4.340 0.000 0.000 0.327 62 Q C -2.744 173.093 176.000 -0.271 0.000 0.937 62 Q CA -1.404 54.147 55.803 -0.420 0.000 0.914 62 Q CB 0.879 29.155 28.738 -0.769 0.000 1.339 62 Q HN 0.245 nan 8.270 nan 0.000 0.417 63 P HA -0.023 nan 4.420 nan 0.000 0.266 63 P C -0.722 176.512 177.300 -0.110 0.000 1.195 63 P CA 0.297 63.324 63.100 -0.121 0.000 0.768 63 P CB 0.498 32.138 31.700 -0.100 0.000 0.838 64 M N 1.749 121.307 119.600 -0.071 0.000 2.393 64 M HA 0.571 5.051 4.480 0.000 0.000 0.316 64 M C -1.211 175.096 176.300 0.011 0.000 1.087 64 M CA -0.583 54.703 55.300 -0.024 0.000 0.937 64 M CB 1.244 33.842 32.600 -0.003 0.000 1.668 64 M HN 0.100 nan 8.290 nan 0.000 0.438 65 c N 2.999 121.601 118.600 0.002 0.000 2.422 65 c HA 0.815 5.385 4.570 0.000 0.000 0.364 65 c C -0.543 173.598 174.090 0.084 0.000 1.251 65 c CA -0.174 56.130 56.329 -0.041 0.000 2.441 65 c CB 0.015 42.507 42.510 -0.031 0.000 2.393 65 c HN 0.916 nan 8.230 nan 0.000 0.606 66 Y N -0.710 119.591 120.300 0.001 0.000 2.552 66 Y HA 0.695 5.245 4.550 0.000 0.000 0.337 66 Y C -0.626 175.285 175.900 0.017 0.000 1.094 66 Y CA -1.047 57.056 58.100 0.005 0.000 1.028 66 Y CB 0.876 39.331 38.460 -0.008 0.000 1.321 66 Y HN 0.696 nan 8.280 nan 0.000 0.456 67 S N 2.184 118.032 115.700 0.246 0.000 2.543 67 S HA 0.514 4.984 4.470 0.000 0.000 0.271 67 S C -1.987 172.701 174.600 0.145 0.000 1.148 67 S CA -0.950 57.349 58.200 0.165 0.000 0.914 67 S CB 1.549 64.790 63.200 0.070 0.000 1.096 67 S HN 0.708 nan 8.310 nan 0.000 0.471 68 N N 2.104 120.883 118.700 0.130 0.000 2.527 68 N HA 0.382 5.122 4.740 0.000 0.000 0.236 68 N C -0.735 174.810 175.510 0.057 0.000 0.999 68 N CA -0.133 52.966 53.050 0.082 0.000 0.935 68 N CB 0.881 39.411 38.487 0.072 0.000 1.132 68 N HN 0.619 nan 8.380 nan 0.000 0.511 69 c N 2.081 120.708 118.600 0.046 0.000 2.335 69 c HA 0.376 4.946 4.570 0.000 0.000 0.363 69 c C -0.341 173.765 174.090 0.026 0.000 1.198 69 c CA -1.244 55.106 56.329 0.034 0.000 2.279 69 c CB 1.804 44.332 42.510 0.030 0.000 2.334 69 c HN 0.554 nan 8.230 nan 0.000 0.559 70 P HA -0.130 nan 4.420 nan 0.000 0.218 70 P C 0.663 177.973 177.300 0.015 0.000 1.149 70 P CA 1.654 64.764 63.100 0.017 0.000 0.817 70 P CB 0.079 31.788 31.700 0.014 0.000 0.785 71 D N -0.031 120.379 120.400 0.016 0.000 2.178 71 D HA 0.059 4.699 4.640 0.000 0.000 0.202 71 D C 1.414 177.724 176.300 0.016 0.000 0.974 71 D CA 1.243 55.252 54.000 0.015 0.000 0.841 71 D CB 0.130 40.939 40.800 0.015 0.000 0.953 71 D HN 0.281 nan 8.370 nan 0.000 0.478 72 G N 0.015 108.826 108.800 0.019 0.000 2.325 72 G HA2 0.134 4.094 3.960 0.000 0.000 0.297 72 G HA3 0.134 4.094 3.960 0.000 0.000 0.297 72 G C -1.919 172.997 174.900 0.027 0.000 1.448 72 G CA -0.844 44.268 45.100 0.020 0.000 0.838 72 G HN 0.007 nan 8.290 nan 0.000 0.579 73 Q N 0.026 119.841 119.800 0.025 0.000 2.278 73 Q HA 0.645 4.985 4.340 0.000 0.000 0.257 73 Q C 0.100 176.122 176.000 0.037 0.000 0.928 73 Q CA -0.352 55.471 55.803 0.033 0.000 0.932 73 Q CB 1.132 29.880 28.738 0.017 0.000 1.221 73 Q HN 0.964 nan 8.270 nan 0.000 0.434 74 S N 2.316 118.049 115.700 0.055 0.000 2.704 74 S HA 0.806 5.276 4.470 0.000 0.000 0.296 74 S C -0.655 173.993 174.600 0.081 0.000 1.138 74 S CA -0.604 57.629 58.200 0.056 0.000 0.875 74 S CB 2.278 65.507 63.200 0.047 0.000 1.151 74 S HN 0.525 nan 8.310 nan 0.000 0.500 75 T N 0.370 114.966 114.554 0.071 0.000 2.864 75 T HA 0.877 5.227 4.350 0.000 0.000 0.299 75 T C -1.295 173.445 174.700 0.067 0.000 1.166 75 T CA -0.486 61.665 62.100 0.084 0.000 1.007 75 T CB 1.619 70.529 68.868 0.070 0.000 1.219 75 T HN 1.413 nan 8.240 nan 0.000 0.506 76 A N 1.778 124.637 122.820 0.065 0.000 2.465 76 A HA 0.724 5.044 4.320 0.000 0.000 0.292 76 A C -1.018 176.597 177.584 0.051 0.000 1.041 76 A CA -0.740 51.334 52.037 0.062 0.000 0.718 76 A CB 1.430 20.464 19.000 0.056 0.000 1.266 76 A HN 0.652 nan 8.150 nan 0.000 0.403 77 K N 0.957 121.399 120.400 0.069 0.000 2.164 77 K HA 0.678 4.998 4.320 0.000 0.000 0.258 77 K C -0.769 175.876 176.600 0.075 0.000 0.951 77 K CA -0.209 56.089 56.287 0.019 0.000 0.844 77 K CB 1.681 34.165 32.500 -0.027 0.000 1.099 77 K HN 0.664 nan 8.250 nan 0.000 0.435 78 T N 3.029 117.574 114.554 -0.015 0.000 2.807 78 T HA 0.504 4.854 4.350 0.000 0.000 0.279 78 T C -1.286 173.406 174.700 -0.013 0.000 0.993 78 T CA -0.595 61.553 62.100 0.080 0.000 0.970 78 T CB 0.189 69.088 68.868 0.052 0.000 0.950 78 T HN 0.306 nan 8.240 nan 0.000 0.441 79 F N 4.995 124.960 119.950 0.025 0.000 2.385 79 F HA 0.546 5.073 4.527 -0.000 0.000 0.360 79 F C -0.215 175.606 175.800 0.035 0.000 1.122 79 F CA -0.991 57.026 58.000 0.028 0.000 1.090 79 F CB 1.040 40.057 39.000 0.028 0.000 1.150 79 F HN 0.293 nan 8.300 nan 0.000 0.472 80 L N 3.202 124.502 121.223 0.128 0.000 2.295 80 L HA 0.546 4.886 4.340 0.000 0.000 0.285 80 L C 0.079 177.024 176.870 0.126 0.000 1.035 80 L CA -0.156 54.748 54.840 0.107 0.000 0.806 80 L CB 1.731 43.820 42.059 0.050 0.000 1.214 80 L HN 0.492 nan 8.230 nan 0.000 0.426 81 T N 2.824 117.461 114.554 0.139 0.000 2.812 81 T HA 0.607 4.957 4.350 0.000 0.000 0.282 81 T C -0.466 174.333 174.700 0.165 0.000 0.990 81 T CA -0.557 61.633 62.100 0.150 0.000 0.960 81 T CB 1.535 70.493 68.868 0.151 0.000 0.948 81 T HN 0.392 nan 8.240 nan 0.000 0.438 82 V N 2.294 122.308 119.914 0.166 0.000 2.532 82 V HA 0.877 4.997 4.120 0.000 0.000 0.295 82 V C -0.938 175.321 176.094 0.275 0.000 1.041 82 V CA -1.080 61.320 62.300 0.168 0.000 0.926 82 V CB 0.699 32.595 31.823 0.122 0.000 0.992 82 V HN 0.845 nan 8.190 nan 0.000 0.457 83 Y N 2.977 123.388 120.300 0.185 0.000 2.524 83 Y HA 0.984 5.534 4.550 -0.000 0.000 0.344 83 Y C -1.013 175.049 175.900 0.270 0.000 1.012 83 Y CA -1.664 56.519 58.100 0.139 0.000 1.068 83 Y CB 2.176 40.662 38.460 0.044 0.000 1.249 83 Y HN 1.013 nan 8.280 nan 0.000 0.468 84 W N 1.411 122.761 121.300 0.082 0.000 3.953 84 W HA 0.441 5.101 4.660 -0.000 0.000 0.286 84 W C -1.632 174.902 176.519 0.024 0.000 1.256 84 W CA -0.941 56.392 57.345 -0.019 0.000 1.244 84 W CB 0.478 29.894 29.460 -0.074 0.000 1.262 84 W HN 0.905 nan 8.180 nan 0.000 0.522 85 T N 0.005 114.638 114.554 0.132 0.000 2.860 85 T HA 0.376 4.726 4.350 0.000 0.000 0.299 85 T C -2.286 172.455 174.700 0.069 0.000 1.045 85 T CA -1.157 60.967 62.100 0.039 0.000 1.071 85 T CB 0.780 69.684 68.868 0.059 0.000 0.985 85 T HN 0.091 nan 8.240 nan 0.000 0.537 86 P HA 0.142 nan 4.420 nan 0.000 0.266 86 P C 0.346 177.730 177.300 0.141 0.000 1.193 86 P CA 0.003 63.114 63.100 0.019 0.000 0.770 86 P CB 0.361 32.056 31.700 -0.009 0.000 0.836 87 E N 1.241 121.567 120.200 0.209 0.000 2.435 87 E HA 0.028 4.378 4.350 0.000 0.000 0.195 87 E C 0.475 177.136 176.600 0.100 0.000 1.029 87 E CA 0.517 57.023 56.400 0.177 0.000 0.865 87 E CB 0.211 30.031 29.700 0.200 0.000 0.833 87 E HN 0.194 nan 8.360 nan 0.000 0.510 88 R N -0.827 119.721 120.500 0.081 0.000 2.579 88 R HA 0.369 4.709 4.340 0.000 0.000 0.260 88 R C -2.057 174.265 176.300 0.037 0.000 1.103 88 R CA -0.434 55.697 56.100 0.053 0.000 0.942 88 R CB 1.510 31.839 30.300 0.047 0.000 1.251 88 R HN -0.116 nan 8.270 nan 0.000 0.450 89 V N 4.544 124.476 119.914 0.030 0.000 2.509 89 V HA 0.490 4.610 4.120 0.000 0.000 0.289 89 V C -0.963 175.143 176.094 0.020 0.000 1.026 89 V CA -0.638 61.675 62.300 0.021 0.000 0.872 89 V CB 1.608 33.445 31.823 0.023 0.000 1.017 89 V HN 0.708 nan 8.190 nan 0.000 0.436 90 E N 3.507 123.715 120.200 0.012 0.000 2.413 90 E HA 0.546 4.896 4.350 0.000 0.000 0.277 90 E C -1.223 175.372 176.600 -0.008 0.000 0.958 90 E CA -0.765 55.641 56.400 0.010 0.000 0.779 90 E CB 3.097 32.804 29.700 0.012 0.000 1.278 90 E HN 0.414 nan 8.360 nan 0.000 0.456 91 L N 1.336 122.551 121.223 -0.013 0.000 2.326 91 L HA 0.439 4.779 4.340 0.000 0.000 0.278 91 L C 0.625 177.450 176.870 -0.075 0.000 1.092 91 L CA -0.635 54.172 54.840 -0.054 0.000 0.810 91 L CB 1.032 43.050 42.059 -0.069 0.000 1.153 91 L HN 0.590 nan 8.230 nan 0.000 0.439 92 A N 5.938 128.699 122.820 -0.098 0.000 2.531 92 A HA 0.251 4.571 4.320 0.000 0.000 0.236 92 A C -2.002 175.504 177.584 -0.130 0.000 1.062 92 A CA -0.877 51.102 52.037 -0.097 0.000 0.760 92 A CB -0.682 18.256 19.000 -0.102 0.000 0.995 92 A HN 0.531 nan 8.150 nan 0.000 0.501 93 P HA 0.183 nan 4.420 nan 0.000 0.261 93 P C -1.041 176.166 177.300 -0.154 0.000 1.183 93 P CA 0.208 63.255 63.100 -0.088 0.000 0.761 93 P CB 0.493 32.167 31.700 -0.043 0.000 0.785 94 L N 6.526 127.628 121.223 -0.201 0.000 2.401 94 L HA 0.544 4.884 4.340 0.000 0.000 0.266 94 L C -2.317 174.399 176.870 -0.257 0.000 0.991 94 L CA -2.468 52.189 54.840 -0.304 0.000 0.818 94 L CB 1.803 43.506 42.059 -0.594 0.000 1.321 94 L HN 0.268 nan 8.230 nan 0.000 0.413 95 P HA 0.039 nan 4.420 nan 0.000 0.265 95 P C 0.255 177.180 177.300 -0.626 0.000 1.193 95 P CA 0.134 62.639 63.100 -0.991 0.000 0.765 95 P CB 0.990 31.717 31.700 -1.622 0.000 0.823 96 S N 2.287 117.746 115.700 -0.401 0.000 2.387 96 S HA -0.062 4.409 4.470 0.000 0.000 0.226 96 S C 0.465 175.075 174.600 0.017 0.000 1.026 96 S CA 0.014 58.201 58.200 -0.021 0.000 0.972 96 S CB -0.558 62.732 63.200 0.149 0.000 0.814 96 S HN 0.587 nan 8.310 nan 0.000 0.477 97 W N 2.321 123.645 121.300 0.041 0.000 2.304 97 W HA 0.680 5.341 4.660 0.000 0.000 0.313 97 W C -0.352 176.193 176.519 0.044 0.000 1.323 97 W CA -0.874 56.488 57.345 0.028 0.000 1.223 97 W CB 0.159 29.639 29.460 0.034 0.000 1.237 97 W HN -0.008 nan 8.180 nan 0.000 0.535 98 Q N 4.805 124.663 119.800 0.098 0.000 2.274 98 Q HA 0.418 4.758 4.340 0.000 0.000 0.268 98 Q C -2.592 173.464 176.000 0.092 0.000 1.015 98 Q CA -2.475 53.349 55.803 0.034 0.000 0.775 98 Q CB 2.329 31.064 28.738 -0.005 0.000 1.256 98 Q HN 0.233 nan 8.270 nan 0.000 0.442 99 P HA -0.012 nan 4.420 nan 0.000 0.262 99 P C -0.716 176.652 177.300 0.113 0.000 1.199 99 P CA -0.014 63.161 63.100 0.125 0.000 0.763 99 P CB 0.552 32.315 31.700 0.106 0.000 0.790 100 V N 4.239 124.241 119.914 0.147 0.000 2.585 100 V HA 0.232 4.352 4.120 0.000 0.000 0.296 100 V C 1.638 177.794 176.094 0.104 0.000 1.035 100 V CA 1.984 64.368 62.300 0.141 0.000 1.084 100 V CB -0.056 31.888 31.823 0.201 0.000 0.953 100 V HN 1.014 nan 8.190 nan 0.000 0.483 101 G N 4.001 112.853 108.800 0.087 0.000 2.175 101 G HA2 -0.177 3.783 3.960 0.000 0.000 0.244 101 G HA3 -0.177 3.783 3.960 0.000 0.000 0.244 101 G C 0.214 175.147 174.900 0.055 0.000 0.982 101 G CA -0.050 45.088 45.100 0.064 0.000 0.641 101 G HN 0.524 nan 8.290 nan 0.000 0.527 102 K N 0.266 120.701 120.400 0.058 0.000 2.185 102 K HA 0.577 4.897 4.320 0.000 0.000 0.240 102 K C 0.258 176.876 176.600 0.030 0.000 0.983 102 K CA -0.692 55.619 56.287 0.040 0.000 0.873 102 K CB 0.892 33.415 32.500 0.038 0.000 1.118 102 K HN 0.203 nan 8.250 nan 0.000 0.441 103 Q N 1.376 121.182 119.800 0.011 0.000 2.261 103 Q HA 0.347 4.687 4.340 0.000 0.000 0.252 103 Q C -0.247 175.727 176.000 -0.042 0.000 0.915 103 Q CA -0.403 55.396 55.803 -0.007 0.000 0.915 103 Q CB 1.349 30.081 28.738 -0.010 0.000 1.204 103 Q HN 0.516 nan 8.270 nan 0.000 0.421 104 L N 0.465 121.643 121.223 -0.075 0.000 2.354 104 L HA 0.619 4.959 4.340 0.000 0.000 0.269 104 L C -0.962 175.806 176.870 -0.170 0.000 1.005 104 L CA -0.378 54.378 54.840 -0.140 0.000 0.819 104 L CB 2.475 44.426 42.059 -0.180 0.000 1.311 104 L HN 0.392 nan 8.230 nan 0.000 0.423 105 T N 5.034 119.472 114.554 -0.192 0.000 2.792 105 T HA 0.525 4.875 4.350 0.000 0.000 0.280 105 T C -0.336 174.215 174.700 -0.249 0.000 0.990 105 T CA -0.363 61.626 62.100 -0.184 0.000 0.960 105 T CB 1.188 69.977 68.868 -0.131 0.000 0.939 105 T HN 0.412 nan 8.240 nan 0.000 0.439 106 L N 3.386 124.464 121.223 -0.242 0.000 2.325 106 L HA 0.671 5.011 4.340 0.000 0.000 0.279 106 L C 0.423 177.192 176.870 -0.168 0.000 1.054 106 L CA -0.840 53.843 54.840 -0.262 0.000 0.804 106 L CB 1.301 43.209 42.059 -0.252 0.000 1.200 106 L HN 0.409 nan 8.230 nan 0.000 0.436 107 R N 2.415 122.820 120.500 -0.159 0.000 2.518 107 R HA 0.355 4.695 4.340 0.000 0.000 0.296 107 R C -1.497 174.751 176.300 -0.085 0.000 1.080 107 R CA -0.433 55.603 56.100 -0.107 0.000 0.922 107 R CB 1.621 31.858 30.300 -0.105 0.000 1.184 107 R HN 0.765 nan 8.270 nan 0.000 0.445 108 c N 3.980 122.545 118.600 -0.058 0.000 2.401 108 c HA 0.486 5.056 4.570 0.000 0.000 0.365 108 c C -0.492 173.580 174.090 -0.030 0.000 1.250 108 c CA -0.164 56.143 56.329 -0.038 0.000 2.131 108 c CB 1.055 43.552 42.510 -0.022 0.000 2.445 108 c HN 0.854 nan 8.230 nan 0.000 0.550 109 Q N 3.452 123.239 119.800 -0.022 0.000 2.325 109 Q HA 0.593 4.933 4.340 0.000 0.000 0.270 109 Q C -1.200 174.796 176.000 -0.006 0.000 1.020 109 Q CA -0.382 55.412 55.803 -0.015 0.000 0.785 109 Q CB 2.184 30.913 28.738 -0.014 0.000 1.259 109 Q HN 0.625 nan 8.270 nan 0.000 0.452 110 V N 2.836 122.746 119.914 -0.007 0.000 2.326 110 V HA 0.251 4.371 4.120 0.000 0.000 0.281 110 V C -0.410 175.684 176.094 -0.002 0.000 1.015 110 V CA -0.631 61.664 62.300 -0.007 0.000 0.823 110 V CB 1.382 33.192 31.823 -0.022 0.000 1.009 110 V HN 0.727 nan 8.190 nan 0.000 0.436 111 E N 3.598 123.811 120.200 0.022 0.000 2.115 111 E HA 0.590 4.940 4.350 0.000 0.000 0.282 111 E C 0.715 177.362 176.600 0.078 0.000 0.987 111 E CA 0.545 56.975 56.400 0.050 0.000 0.797 111 E CB 1.611 31.350 29.700 0.065 0.000 1.086 111 E HN 0.985 nan 8.360 nan 0.000 0.397 112 G N 2.582 111.417 108.800 0.057 0.000 2.568 112 G HA2 0.112 4.072 3.960 0.000 0.000 0.222 112 G HA3 0.112 4.072 3.960 0.000 0.000 0.222 112 G C 0.167 174.774 174.900 -0.488 0.000 1.321 112 G CA -0.381 44.699 45.100 -0.033 0.000 0.893 112 G HN 1.198 nan 8.290 nan 0.000 0.569 113 G N -1.820 106.206 108.800 -1.290 0.000 3.322 113 G HA2 0.576 4.536 3.960 0.000 0.000 0.686 113 G HA3 0.576 4.536 3.960 0.000 0.000 0.686 113 G C -0.029 174.297 174.900 -0.957 0.000 1.015 113 G CA 0.868 45.374 45.100 -0.989 0.000 0.826 113 G HN 2.884 nan 8.290 nan 0.000 0.538 114 A N 4.765 126.996 122.820 -0.982 0.000 2.604 114 A HA 0.986 5.306 4.320 0.000 0.000 0.295 114 A C -2.842 174.633 177.584 -0.181 0.000 1.067 114 A CA -0.968 50.771 52.037 -0.497 0.000 0.683 114 A CB 2.364 21.116 19.000 -0.413 0.000 1.281 114 A HN 0.944 nan 8.150 nan 0.000 0.407 115 P HA 0.130 nan 4.420 nan 0.000 0.271 115 P C 0.236 177.494 177.300 -0.070 0.000 1.220 115 P CA -0.117 62.967 63.100 -0.027 0.000 0.768 115 P CB 0.836 32.556 31.700 0.034 0.000 0.848 116 R N 3.344 123.798 120.500 -0.077 0.000 2.152 116 R HA -0.086 4.254 4.340 0.000 0.000 0.232 116 R C 1.981 178.254 176.300 -0.044 0.000 1.117 116 R CA 1.470 57.524 56.100 -0.076 0.000 0.981 116 R CB -1.485 28.777 30.300 -0.063 0.000 0.870 116 R HN 0.568 nan 8.270 nan 0.000 0.451 117 A N 0.573 123.378 122.820 -0.025 0.000 2.225 117 A HA -0.099 4.221 4.320 0.000 0.000 0.215 117 A C 1.313 178.885 177.584 -0.019 0.000 1.164 117 A CA 1.039 53.066 52.037 -0.016 0.000 0.710 117 A CB 0.065 19.062 19.000 -0.006 0.000 0.780 117 A HN 0.185 nan 8.150 nan 0.000 0.473 118 Q N -1.072 118.713 119.800 -0.024 0.000 2.118 118 Q HA 0.329 4.669 4.340 0.000 0.000 0.219 118 Q C -0.650 175.334 176.000 -0.027 0.000 0.794 118 Q CA -0.023 55.766 55.803 -0.023 0.000 1.035 118 Q CB 0.811 29.539 28.738 -0.016 0.000 1.177 118 Q HN 0.494 nan 8.270 nan 0.000 0.478 119 L N 1.549 122.749 121.223 -0.039 0.000 2.287 119 L HA 0.480 4.820 4.340 0.000 0.000 0.287 119 L C -0.817 176.032 176.870 -0.035 0.000 1.022 119 L CA 0.194 55.007 54.840 -0.044 0.000 0.814 119 L CB 1.694 43.706 42.059 -0.079 0.000 1.217 119 L HN -0.066 nan 8.230 nan 0.000 0.420 120 T N 3.567 118.106 114.554 -0.025 0.000 2.863 120 T HA 0.507 4.857 4.350 0.000 0.000 0.285 120 T C -0.417 174.273 174.700 -0.017 0.000 1.009 120 T CA -0.376 61.712 62.100 -0.020 0.000 0.989 120 T CB 2.258 71.117 68.868 -0.016 0.000 1.004 120 T HN 0.280 nan 8.240 nan 0.000 0.455 121 V N 3.270 123.175 119.914 -0.016 0.000 2.435 121 V HA 0.748 4.868 4.120 0.000 0.000 0.290 121 V C -0.075 176.016 176.094 -0.005 0.000 1.030 121 V CA -0.767 61.526 62.300 -0.011 0.000 0.881 121 V CB 1.428 33.242 31.823 -0.015 0.000 0.983 121 V HN 0.731 nan 8.190 nan 0.000 0.445 122 V N 6.023 125.938 119.914 0.002 0.000 2.789 122 V HA 0.674 4.795 4.120 0.000 0.000 0.311 122 V C -1.080 175.024 176.094 0.017 0.000 1.073 122 V CA -0.584 61.720 62.300 0.007 0.000 0.921 122 V CB 2.003 33.830 31.823 0.007 0.000 1.009 122 V HN 0.735 nan 8.190 nan 0.000 0.426 123 L N 5.946 127.184 121.223 0.025 0.000 2.295 123 L HA 0.654 4.994 4.340 0.000 0.000 0.285 123 L C -0.900 176.009 176.870 0.066 0.000 1.035 123 L CA -0.534 54.333 54.840 0.046 0.000 0.806 123 L CB 1.647 43.729 42.059 0.038 0.000 1.214 123 L HN 0.594 nan 8.230 nan 0.000 0.426 124 L N 3.417 124.693 121.223 0.087 0.000 2.370 124 L HA 0.575 4.915 4.340 0.000 0.000 0.266 124 L C -0.258 176.653 176.870 0.069 0.000 1.002 124 L CA -0.524 54.355 54.840 0.065 0.000 0.818 124 L CB 2.012 44.086 42.059 0.024 0.000 1.325 124 L HN 0.476 nan 8.230 nan 0.000 0.418 125 R N 1.480 121.952 120.500 -0.047 0.000 2.272 125 R HA 0.627 4.967 4.340 0.000 0.000 0.323 125 R C 0.515 176.649 176.300 -0.276 0.000 1.002 125 R CA 0.508 56.383 56.100 -0.375 0.000 0.900 125 R CB 0.545 30.675 30.300 -0.283 0.000 1.151 125 R HN 0.845 nan 8.270 nan 0.000 0.507 126 G N 3.648 112.279 108.800 -0.282 0.000 2.543 126 G HA2 -0.395 3.565 3.960 0.000 0.000 0.286 126 G HA3 -0.395 3.565 3.960 0.000 0.000 0.286 126 G C 0.332 175.181 174.900 -0.085 0.000 1.153 126 G CA 0.406 45.410 45.100 -0.160 0.000 0.968 126 G HN 0.689 nan 8.290 nan 0.000 0.544 127 E N 1.460 121.624 120.200 -0.060 0.000 2.498 127 E HA 0.212 4.562 4.350 0.000 0.000 0.203 127 E C 0.456 177.042 176.600 -0.024 0.000 1.013 127 E CA 0.341 56.721 56.400 -0.034 0.000 0.927 127 E CB 0.205 29.889 29.700 -0.026 0.000 1.012 127 E HN 0.661 nan 8.360 nan 0.000 0.482 128 K N 2.643 123.025 120.400 -0.030 0.000 2.172 128 K HA 0.136 4.457 4.320 0.000 0.000 0.276 128 K C 0.306 176.907 176.600 0.002 0.000 1.013 128 K CA -0.549 55.731 56.287 -0.011 0.000 0.913 128 K CB 1.049 33.544 32.500 -0.008 0.000 1.055 128 K HN 0.031 nan 8.250 nan 0.000 0.461 129 E N 5.104 125.310 120.200 0.010 0.000 2.194 129 E HA 0.043 4.393 4.350 0.000 0.000 0.284 129 E C -0.240 176.379 176.600 0.030 0.000 1.035 129 E CA -0.111 56.300 56.400 0.018 0.000 0.836 129 E CB 0.812 30.519 29.700 0.011 0.000 1.070 129 E HN 0.612 nan 8.360 nan 0.000 0.401 130 L N 1.614 122.864 121.223 0.045 0.000 2.316 130 L HA 0.235 4.575 4.340 0.000 0.000 0.207 130 L C 0.880 177.772 176.870 0.038 0.000 1.070 130 L CA 0.426 55.300 54.840 0.056 0.000 0.820 130 L CB 0.062 42.176 42.059 0.091 0.000 0.992 130 L HN 0.415 nan 8.230 nan 0.000 0.466 131 K N -0.130 120.288 120.400 0.029 0.000 2.546 131 K HA 0.524 4.844 4.320 0.000 0.000 0.264 131 K C -1.366 175.240 176.600 0.010 0.000 0.937 131 K CA -0.462 55.834 56.287 0.016 0.000 0.833 131 K CB 2.067 34.573 32.500 0.011 0.000 1.378 131 K HN -0.155 nan 8.250 nan 0.000 0.432 132 R N 1.997 122.499 120.500 0.004 0.000 2.604 132 R HA 0.459 4.799 4.340 0.000 0.000 0.281 132 R C -1.289 175.008 176.300 -0.005 0.000 1.020 132 R CA -0.877 55.222 56.100 -0.001 0.000 0.899 132 R CB 2.343 32.642 30.300 -0.002 0.000 1.205 132 R HN 0.662 nan 8.270 nan 0.000 0.450 133 E N 2.101 122.296 120.200 -0.008 0.000 2.363 133 E HA 0.274 4.625 4.350 0.000 0.000 0.281 133 E C -2.789 173.803 176.600 -0.015 0.000 0.953 133 E CA -2.088 54.305 56.400 -0.011 0.000 0.778 133 E CB 3.249 32.942 29.700 -0.012 0.000 1.220 133 E HN 0.220 nan 8.360 nan 0.000 0.431 134 P HA 0.039 nan 4.420 nan 0.000 0.269 134 P C -1.194 176.092 177.300 -0.022 0.000 1.209 134 P CA -0.019 63.070 63.100 -0.019 0.000 0.776 134 P CB 0.565 32.254 31.700 -0.017 0.000 0.876 135 A N 3.199 126.001 122.820 -0.030 0.000 2.396 135 A HA 0.416 4.736 4.320 0.000 0.000 0.279 135 A C -0.208 177.357 177.584 -0.032 0.000 1.165 135 A CA 0.104 52.120 52.037 -0.035 0.000 0.824 135 A CB -0.480 18.489 19.000 -0.052 0.000 1.100 135 A HN 0.367 nan 8.150 nan 0.000 0.516 136 V N 2.315 122.214 119.914 -0.024 0.000 2.735 136 V HA 0.854 4.974 4.120 0.000 0.000 0.310 136 V C 0.693 176.778 176.094 -0.015 0.000 1.061 136 V CA 0.333 62.621 62.300 -0.018 0.000 0.913 136 V CB 1.057 32.872 31.823 -0.014 0.000 1.005 136 V HN 2.134 nan 8.190 nan 0.000 0.428 137 G N 3.092 111.886 108.800 -0.010 0.000 2.796 137 G HA2 0.085 4.045 3.960 0.000 0.000 0.571 137 G HA3 0.085 4.045 3.960 0.000 0.000 0.571 137 G C -0.833 174.066 174.900 -0.002 0.000 1.370 137 G CA 0.087 45.184 45.100 -0.004 0.000 0.856 137 G HN 1.094 nan 8.290 nan 0.000 0.538 138 E N 0.608 120.811 120.200 0.006 0.000 2.302 138 E HA 0.592 4.942 4.350 0.000 0.000 0.263 138 E C -1.870 174.738 176.600 0.014 0.000 0.897 138 E CA -1.237 55.172 56.400 0.014 0.000 0.809 138 E CB 1.251 30.969 29.700 0.030 0.000 1.270 138 E HN 0.643 nan 8.360 nan 0.000 0.410 139 P HA 0.367 nan 4.420 nan 0.000 0.274 139 P C -0.855 176.442 177.300 -0.004 0.000 1.231 139 P CA -0.659 62.446 63.100 0.007 0.000 0.790 139 P CB 1.169 32.873 31.700 0.007 0.000 0.951 140 A N 2.330 125.143 122.820 -0.012 0.000 2.396 140 A HA 0.181 4.501 4.320 0.000 0.000 0.279 140 A C 0.372 177.945 177.584 -0.019 0.000 1.165 140 A CA -0.257 51.769 52.037 -0.019 0.000 0.824 140 A CB -0.341 18.642 19.000 -0.029 0.000 1.100 140 A HN 0.547 nan 8.150 nan 0.000 0.516 141 E N 1.333 121.522 120.200 -0.019 0.000 2.214 141 E HA 0.564 4.914 4.350 0.000 0.000 0.274 141 E C -1.207 175.378 176.600 -0.024 0.000 0.977 141 E CA -0.674 55.712 56.400 -0.023 0.000 0.827 141 E CB 2.161 31.847 29.700 -0.024 0.000 1.130 141 E HN 0.362 nan 8.360 nan 0.000 0.394 142 V N 2.005 121.903 119.914 -0.027 0.000 2.623 142 V HA 0.350 4.470 4.120 0.000 0.000 0.304 142 V C -0.249 175.824 176.094 -0.035 0.000 1.054 142 V CA -0.633 61.651 62.300 -0.026 0.000 0.882 142 V CB 2.047 33.859 31.823 -0.019 0.000 1.002 142 V HN 0.892 nan 8.190 nan 0.000 0.424 143 T N 0.364 114.897 114.554 -0.036 0.000 2.916 143 T HA 0.852 5.202 4.350 0.000 0.000 0.292 143 T C -0.593 174.081 174.700 -0.042 0.000 1.055 143 T CA -0.791 61.279 62.100 -0.049 0.000 1.009 143 T CB 2.235 71.070 68.868 -0.054 0.000 1.118 143 T HN 0.686 nan 8.240 nan 0.000 0.497 144 T N 1.103 115.623 114.554 -0.056 0.000 2.942 144 T HA 0.620 4.970 4.350 0.000 0.000 0.327 144 T C -0.677 173.983 174.700 -0.066 0.000 1.360 144 T CA -0.464 61.610 62.100 -0.044 0.000 1.055 144 T CB 1.572 70.428 68.868 -0.019 0.000 1.261 144 T HN 1.195 nan 8.240 nan 0.000 0.485 145 T N 0.492 115.019 114.554 -0.046 0.000 2.922 145 T HA 0.764 5.114 4.350 0.000 0.000 0.285 145 T C -0.503 174.174 174.700 -0.038 0.000 1.005 145 T CA -0.639 61.428 62.100 -0.054 0.000 1.061 145 T CB 1.254 70.103 68.868 -0.031 0.000 1.007 145 T HN 0.403 nan 8.240 nan 0.000 0.502 146 V N 3.303 123.182 119.914 -0.057 0.000 2.524 146 V HA 0.325 4.445 4.120 0.000 0.000 0.297 146 V C -0.625 175.497 176.094 0.047 0.000 1.035 146 V CA -1.003 61.290 62.300 -0.013 0.000 0.867 146 V CB 1.576 33.291 31.823 -0.179 0.000 1.004 146 V HN 0.935 nan 8.190 nan 0.000 0.426 147 L N 7.353 128.658 121.223 0.137 0.000 2.407 147 L HA 0.365 4.705 4.340 0.000 0.000 0.282 147 L C 0.185 177.200 176.870 0.241 0.000 1.110 147 L CA 0.400 55.320 54.840 0.133 0.000 0.863 147 L CB 0.896 43.011 42.059 0.094 0.000 1.207 147 L HN 0.472 nan 8.230 nan 0.000 0.454 148 V N 7.320 127.357 119.914 0.205 0.000 2.458 148 V HA 0.104 4.224 4.120 0.000 0.000 0.287 148 V C 0.899 177.103 176.094 0.183 0.000 1.009 148 V CA 0.216 62.697 62.300 0.301 0.000 1.091 148 V CB -0.526 31.393 31.823 0.160 0.000 0.960 148 V HN 0.746 nan 8.190 nan 0.000 0.476 149 R N 3.495 124.059 120.500 0.106 0.000 2.902 149 R HA 0.508 4.849 4.340 0.000 0.000 0.258 149 R C 1.201 177.498 176.300 -0.006 0.000 1.071 149 R CA -0.983 55.081 56.100 -0.061 0.000 1.024 149 R CB 1.426 31.558 30.300 -0.280 0.000 1.184 149 R HN 0.485 nan 8.270 nan 0.000 0.492 150 R N 0.698 121.200 120.500 0.003 0.000 2.148 150 R HA -0.116 4.224 4.340 0.000 0.000 0.223 150 R C 0.609 176.872 176.300 -0.062 0.000 1.088 150 R CA 1.367 57.495 56.100 0.047 0.000 0.985 150 R CB 0.007 30.365 30.300 0.097 0.000 0.880 150 R HN 0.623 nan 8.270 nan 0.000 0.451 151 D N 0.131 120.437 120.400 -0.157 0.000 2.133 151 D HA -0.163 4.477 4.640 0.000 0.000 0.195 151 D C -0.072 176.093 176.300 -0.225 0.000 0.997 151 D CA 1.286 55.123 54.000 -0.272 0.000 0.840 151 D CB -0.166 40.467 40.800 -0.280 0.000 0.947 151 D HN 0.487 nan 8.370 nan 0.000 0.452 152 H N -0.217 118.850 119.070 -0.004 0.000 3.157 152 H HA 0.076 4.632 4.556 0.000 0.000 0.260 152 H C 1.115 176.533 175.328 0.151 0.000 1.232 152 H CA -0.374 55.752 56.048 0.131 0.000 1.488 152 H CB 0.120 30.003 29.762 0.202 0.000 1.548 152 H HN 0.423 nan 8.280 nan 0.000 0.487 153 H N 0.444 119.569 119.070 0.090 0.000 4.112 153 H HA 0.287 4.843 4.556 0.000 0.000 0.171 153 H C 1.648 176.957 175.328 -0.031 0.000 1.324 153 H CA -0.374 55.669 56.048 -0.010 0.000 1.445 153 H CB 0.138 29.893 29.762 -0.012 0.000 1.557 153 H HN 0.441 nan 8.280 nan 0.000 0.421 154 G N 0.422 109.035 108.800 -0.312 0.000 3.562 154 G HA2 0.441 4.401 3.960 0.000 0.000 0.279 154 G HA3 0.441 4.401 3.960 0.000 0.000 0.279 154 G C -0.048 174.699 174.900 -0.255 0.000 1.314 154 G CA 0.064 44.988 45.100 -0.293 0.000 1.189 154 G HN 0.717 nan 8.290 nan 0.000 0.562 155 A N 0.397 123.165 122.820 -0.088 0.000 2.451 155 A HA 0.504 4.824 4.320 0.000 0.000 0.266 155 A C 0.354 177.825 177.584 -0.189 0.000 1.119 155 A CA -0.117 51.836 52.037 -0.141 0.000 0.786 155 A CB 0.324 19.261 19.000 -0.105 0.000 1.061 155 A HN 0.500 nan 8.150 nan 0.000 0.503 156 Q N 1.207 120.869 119.800 -0.230 0.000 2.257 156 Q HA 0.546 4.886 4.340 0.000 0.000 0.255 156 Q C -1.431 174.472 176.000 -0.161 0.000 0.920 156 Q CA 0.057 55.796 55.803 -0.108 0.000 0.927 156 Q CB 1.484 30.173 28.738 -0.081 0.000 1.229 156 Q HN 0.680 nan 8.270 nan 0.000 0.433 157 F N 0.739 120.721 119.950 0.053 0.000 2.458 157 F HA 0.567 5.094 4.527 0.000 0.000 0.330 157 F C 0.499 176.341 175.800 0.071 0.000 1.082 157 F CA -0.426 57.619 58.000 0.075 0.000 0.995 157 F CB 1.962 41.039 39.000 0.128 0.000 1.170 157 F HN 0.553 nan 8.300 nan 0.000 0.478 158 S N 0.548 116.371 115.700 0.204 0.000 2.671 158 S HA 0.703 5.173 4.470 0.000 0.000 0.277 158 S C -1.572 173.081 174.600 0.088 0.000 1.165 158 S CA -0.934 57.339 58.200 0.121 0.000 0.822 158 S CB 1.566 64.808 63.200 0.071 0.000 1.150 158 S HN 0.897 nan 8.310 nan 0.000 0.479 159 c N 0.871 119.505 118.600 0.057 0.000 2.563 159 c HA 0.903 5.473 4.570 0.000 0.000 0.314 159 c C -0.481 173.626 174.090 0.028 0.000 1.199 159 c CA -0.227 56.124 56.329 0.036 0.000 1.564 159 c CB 1.119 43.641 42.510 0.021 0.000 2.173 159 c HN 1.120 nan 8.230 nan 0.000 0.485 160 R N 2.184 122.697 120.500 0.021 0.000 2.725 160 R HA 0.739 5.079 4.340 0.000 0.000 0.277 160 R C -0.711 175.596 176.300 0.012 0.000 0.987 160 R CA -0.079 56.032 56.100 0.019 0.000 0.901 160 R CB 2.107 32.417 30.300 0.017 0.000 1.207 160 R HN 0.895 nan 8.270 nan 0.000 0.463 161 T N -0.429 114.134 114.554 0.015 0.000 2.885 161 T HA 0.526 4.876 4.350 0.000 0.000 0.285 161 T C -0.619 174.090 174.700 0.015 0.000 1.019 161 T CA -0.944 61.161 62.100 0.008 0.000 1.010 161 T CB 1.786 70.655 68.868 0.002 0.000 1.022 161 T HN 0.542 nan 8.240 nan 0.000 0.466 162 E N 1.557 121.761 120.200 0.007 0.000 2.220 162 E HA 0.339 4.689 4.350 0.000 0.000 0.256 162 E C -1.140 175.467 176.600 0.012 0.000 0.881 162 E CA -0.565 55.841 56.400 0.009 0.000 0.766 162 E CB 1.963 31.658 29.700 -0.007 0.000 1.187 162 E HN 0.497 nan 8.360 nan 0.000 0.419 163 L N 3.693 124.945 121.223 0.050 0.000 2.314 163 L HA 0.243 4.583 4.340 0.000 0.000 0.275 163 L C -0.614 176.288 176.870 0.053 0.000 1.068 163 L CA -0.410 54.468 54.840 0.064 0.000 0.894 163 L CB 0.443 42.588 42.059 0.143 0.000 1.275 163 L HN 0.510 nan 8.230 nan 0.000 0.432 164 D N 4.264 124.661 120.400 -0.005 0.000 2.422 164 D HA 0.098 4.738 4.640 0.000 0.000 0.227 164 D C 0.507 176.776 176.300 -0.052 0.000 1.190 164 D CA -0.312 53.659 54.000 -0.048 0.000 0.905 164 D CB 1.054 41.825 40.800 -0.049 0.000 1.034 164 D HN 0.309 nan 8.370 nan 0.000 0.507 165 L N 3.622 124.798 121.223 -0.079 0.000 2.628 165 L HA 0.250 4.590 4.340 0.000 0.000 0.229 165 L C 2.118 178.930 176.870 -0.098 0.000 1.137 165 L CA 0.218 55.008 54.840 -0.082 0.000 0.909 165 L CB -0.444 41.553 42.059 -0.104 0.000 1.137 165 L HN 0.303 nan 8.230 nan 0.000 0.470 166 R N 0.970 121.402 120.500 -0.113 0.000 2.103 166 R HA -0.134 4.206 4.340 0.000 0.000 0.242 166 R C -0.548 175.715 176.300 -0.062 0.000 1.142 166 R CA 1.593 57.634 56.100 -0.098 0.000 0.960 166 R CB -1.231 29.010 30.300 -0.098 0.000 0.858 166 R HN 0.343 nan 8.270 nan 0.000 0.439 167 P HA -0.083 nan 4.420 nan 0.000 0.234 167 P C 0.275 177.560 177.300 -0.025 0.000 1.167 167 P CA 1.129 64.208 63.100 -0.034 0.000 0.763 167 P CB 0.254 31.936 31.700 -0.030 0.000 0.835 168 Q N -1.223 118.561 119.800 -0.027 0.000 2.282 168 Q HA 0.345 4.685 4.340 0.000 0.000 0.206 168 Q C 1.353 177.349 176.000 -0.008 0.000 0.878 168 Q CA 0.759 56.556 55.803 -0.011 0.000 0.944 168 Q CB -0.033 28.702 28.738 -0.006 0.000 1.100 168 Q HN 0.270 nan 8.270 nan 0.000 0.509 169 G N -0.916 107.870 108.800 -0.023 0.000 2.163 169 G HA2 -0.202 3.758 3.960 0.000 0.000 0.213 169 G HA3 -0.202 3.758 3.960 0.000 0.000 0.213 169 G C 0.044 174.930 174.900 -0.025 0.000 0.991 169 G CA 0.189 45.280 45.100 -0.017 0.000 0.653 169 G HN 0.236 nan 8.290 nan 0.000 0.518 170 L N -0.364 120.827 121.223 -0.053 0.000 2.760 170 L HA 0.796 5.136 4.340 0.000 0.000 0.213 170 L C 1.008 177.777 176.870 -0.169 0.000 2.003 170 L CA -0.538 54.259 54.840 -0.072 0.000 2.737 170 L CB 0.250 42.275 42.059 -0.057 0.000 2.794 170 L HN 0.444 nan 8.230 nan 0.000 0.633 171 E N 0.137 120.124 120.200 -0.355 0.000 2.431 171 E HA 0.484 4.834 4.350 0.000 0.000 0.268 171 E C -1.403 174.760 176.600 -0.730 0.000 0.953 171 E CA -0.849 55.242 56.400 -0.515 0.000 0.810 171 E CB 2.221 31.597 29.700 -0.540 0.000 1.369 171 E HN 0.219 nan 8.360 nan 0.000 0.440 172 L N 1.019 121.905 121.223 -0.561 0.000 2.276 172 L HA 0.433 4.773 4.340 0.000 0.000 0.286 172 L C -1.626 174.930 176.870 -0.523 0.000 1.061 172 L CA -0.174 54.426 54.840 -0.400 0.000 0.807 172 L CB 0.169 42.105 42.059 -0.205 0.000 1.177 172 L HN 0.451 nan 8.230 nan 0.000 0.429 173 F N 3.476 123.402 119.950 -0.040 0.000 2.411 173 F HA 0.507 5.034 4.527 0.000 0.000 0.352 173 F C 0.309 176.104 175.800 -0.008 0.000 1.123 173 F CA -0.496 57.497 58.000 -0.012 0.000 1.044 173 F CB 1.186 40.190 39.000 0.006 0.000 1.135 173 F HN 0.513 nan 8.300 nan 0.000 0.461 174 E N 2.183 122.465 120.200 0.136 0.000 2.221 174 E HA 0.538 4.888 4.350 0.000 0.000 0.268 174 E C -1.211 175.442 176.600 0.087 0.000 0.933 174 E CA -1.205 55.243 56.400 0.081 0.000 0.809 174 E CB 1.958 31.681 29.700 0.038 0.000 1.190 174 E HN 0.547 nan 8.360 nan 0.000 0.406 175 N N -0.171 118.566 118.700 0.062 0.000 2.277 175 N HA 0.449 5.189 4.740 0.000 0.000 0.286 175 N C -1.666 173.868 175.510 0.039 0.000 1.140 175 N CA -0.536 52.547 53.050 0.055 0.000 0.799 175 N CB 2.336 40.856 38.487 0.054 0.000 1.596 175 N HN 0.255 nan 8.380 nan 0.000 0.473 176 T N -0.175 114.401 114.554 0.037 0.000 2.900 176 T HA 0.534 4.885 4.350 0.000 0.000 0.295 176 T C -0.179 174.541 174.700 0.034 0.000 1.044 176 T CA -0.833 61.286 62.100 0.033 0.000 0.995 176 T CB 1.326 70.211 68.868 0.029 0.000 1.072 176 T HN 0.538 nan 8.240 nan 0.000 0.473 177 S N 1.373 117.094 115.700 0.035 0.000 2.686 177 S HA 0.777 5.247 4.470 0.000 0.000 0.270 177 S C 0.511 175.136 174.600 0.041 0.000 1.194 177 S CA -0.827 57.395 58.200 0.036 0.000 0.990 177 S CB 0.456 63.677 63.200 0.035 0.000 1.029 177 S HN 1.025 nan 8.310 nan 0.000 0.560 178 A N 1.821 124.667 122.820 0.044 0.000 2.407 178 A HA 0.578 4.898 4.320 0.000 0.000 0.248 178 A C -1.895 175.731 177.584 0.069 0.000 1.082 178 A CA -1.369 50.697 52.037 0.048 0.000 0.785 178 A CB -0.771 18.257 19.000 0.047 0.000 1.020 178 A HN 0.769 nan 8.150 nan 0.000 0.489 179 P HA 0.253 nan 4.420 nan 0.000 0.276 179 P C -1.383 176.004 177.300 0.144 0.000 1.252 179 P CA -0.013 63.144 63.100 0.094 0.000 0.802 179 P CB 0.623 32.350 31.700 0.045 0.000 1.035 180 Y N 0.346 120.686 120.300 0.067 0.000 2.328 180 Y HA 0.358 4.908 4.550 0.000 0.000 0.336 180 Y C -0.435 175.529 175.900 0.106 0.000 0.960 180 Y CA -0.586 57.550 58.100 0.060 0.000 1.134 180 Y CB 1.635 40.116 38.460 0.035 0.000 1.166 180 Y HN 0.292 nan 8.280 nan 0.000 0.464 181 Q N 6.139 125.594 119.800 -0.574 0.000 2.271 181 Q HA 0.373 4.713 4.340 0.000 0.000 0.258 181 Q C -1.203 174.345 176.000 -0.753 0.000 0.936 181 Q CA -0.903 54.619 55.803 -0.468 0.000 0.909 181 Q CB 2.270 30.861 28.738 -0.245 0.000 1.253 181 Q HN 0.822 nan 8.270 nan 0.000 0.440 182 L N 3.407 124.381 121.223 -0.415 0.000 2.283 182 L HA 0.165 4.505 4.340 0.000 0.000 0.287 182 L C -0.791 175.992 176.870 -0.145 0.000 1.073 182 L CA -0.297 54.391 54.840 -0.253 0.000 0.822 182 L CB 0.422 42.517 42.059 0.061 0.000 1.186 182 L HN 0.470 nan 8.230 nan 0.000 0.436 183 Q N 4.383 124.108 119.800 -0.124 0.000 2.398 183 Q HA 0.268 4.608 4.340 0.000 0.000 0.251 183 Q C -0.066 175.897 176.000 -0.062 0.000 0.999 183 Q CA -0.038 55.718 55.803 -0.077 0.000 0.874 183 Q CB 1.586 30.321 28.738 -0.004 0.000 1.215 183 Q HN 0.677 nan 8.270 nan 0.000 0.470 184 T N 1.224 115.650 114.554 -0.215 0.000 2.852 184 T HA 0.686 5.036 4.350 0.000 0.000 0.281 184 T C -0.466 174.076 174.700 -0.263 0.000 0.993 184 T CA 0.148 62.090 62.100 -0.263 0.000 0.933 184 T CB 0.272 68.916 68.868 -0.373 0.000 1.187 184 T HN 0.397 nan 8.240 nan 0.000 0.559 185 F N 0.000 120.015 119.950 0.108 0.000 2.286 185 F HA 0.000 4.527 4.527 0.000 0.000 0.279 185 F CA 0.000 58.053 58.000 0.088 0.000 1.383 185 F CB 0.000 39.042 39.000 0.069 0.000 1.145 185 F HN 0.000 nan 8.300 nan 0.000 0.574