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 1lth_1_R DATA FIRST_RESID 7 DATA SEQUENCE PTKLAVIGAG AVGSTLAFAA AQRGIAREIV LEDIAKERVE AEVLDMQHGS DATA SEQUENCE SFYPTVSIDG SDDPEICRDA DMVVITAGPR QKPGQSRLEL VGATVNILKA DATA SEQUENCE IMPNLVKVAP NAIYMLITNP VDIATHVAQK LTGLPENQIF GSGTNLDSAR DATA SEQUENCE LRFLIAQQTG VNVKNVHAYI AGEHGDSEVP LWESATIGGV PMSDWTPLPG DATA SEQUENCE HDPLDADKRE EIHQEVKNAA YKIINGKGAT NYAIGMSGVD IIEAVLHDTN DATA SEQUENCE RILPVSSMLK DFHGISDICM SVPTLLNRQG VNNTINTPVS DKELAALKRS DATA SEQUENCE AETLKETAAQ FGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.297 177.300 -0.005 0.000 1.155 7 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 7 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 8 T N 1.578 116.130 114.554 -0.002 0.000 2.729 8 T HA 0.393 4.743 4.350 -0.000 0.000 0.296 8 T C -0.170 174.520 174.700 -0.018 0.000 0.928 8 T CA -0.336 61.760 62.100 -0.006 0.000 1.045 8 T CB 0.555 69.428 68.868 0.009 0.000 0.902 8 T HN 0.274 nan 8.240 nan 0.000 0.500 9 K N 3.512 123.895 120.400 -0.029 0.000 2.265 9 K HA 0.466 4.786 4.320 -0.000 0.000 0.267 9 K C -0.995 175.573 176.600 -0.054 0.000 0.994 9 K CA -0.910 55.355 56.287 -0.037 0.000 0.860 9 K CB 0.794 33.273 32.500 -0.035 0.000 1.099 9 K HN 0.362 nan 8.250 nan 0.000 0.448 10 L N 3.948 125.138 121.223 -0.056 0.000 2.275 10 L HA 0.535 4.875 4.340 -0.000 0.000 0.288 10 L C -1.029 175.803 176.870 -0.063 0.000 1.046 10 L CA 0.033 54.832 54.840 -0.069 0.000 0.805 10 L CB 1.215 43.233 42.059 -0.068 0.000 1.193 10 L HN 0.678 nan 8.230 nan 0.000 0.426 11 A N 5.328 128.103 122.820 -0.074 0.000 2.304 11 A HA 0.765 5.085 4.320 -0.000 0.000 0.323 11 A C -1.034 176.519 177.584 -0.051 0.000 1.195 11 A CA -0.561 51.443 52.037 -0.056 0.000 0.826 11 A CB 1.128 20.096 19.000 -0.053 0.000 1.184 11 A HN 0.604 nan 8.150 nan 0.000 0.496 12 V N 3.533 123.426 119.914 -0.035 0.000 2.448 12 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 12 V C -0.513 175.571 176.094 -0.017 0.000 1.025 12 V CA -0.629 61.654 62.300 -0.027 0.000 0.859 12 V CB 1.367 33.176 31.823 -0.023 0.000 0.988 12 V HN 0.678 nan 8.190 nan 0.000 0.431 13 I N 4.072 124.634 120.570 -0.013 0.000 2.307 13 I HA 0.718 4.888 4.170 -0.000 0.000 0.289 13 I C 0.764 176.873 176.117 -0.014 0.000 1.021 13 I CA 0.106 61.401 61.300 -0.010 0.000 1.224 13 I CB 0.456 38.454 38.000 -0.003 0.000 1.376 13 I HN 0.991 nan 8.210 nan 0.000 0.470 14 G N 4.897 113.689 108.800 -0.014 0.000 3.199 14 G HA2 0.110 4.070 3.960 -0.000 0.000 0.680 14 G HA3 0.110 4.070 3.960 -0.000 0.000 0.680 14 G C -0.026 174.866 174.900 -0.014 0.000 1.197 14 G CA -0.421 44.670 45.100 -0.015 0.000 1.143 14 G HN 0.943 nan 8.290 nan 0.000 0.492 15 A N 1.719 124.530 122.820 -0.014 0.000 3.074 15 A HA 0.690 5.010 4.320 -0.000 0.000 0.251 15 A C 1.467 179.041 177.584 -0.017 0.000 1.695 15 A CA 1.243 53.272 52.037 -0.013 0.000 1.343 15 A CB -0.404 18.588 19.000 -0.013 0.000 1.078 15 A HN 1.953 nan 8.150 nan 0.000 0.644 16 G N -0.792 107.996 108.800 -0.019 0.000 2.574 16 G HA2 0.451 4.411 3.960 -0.000 0.000 0.248 16 G HA3 0.451 4.411 3.960 -0.000 0.000 0.248 16 G C 1.251 176.132 174.900 -0.031 0.000 1.422 16 G CA 0.135 45.220 45.100 -0.025 0.000 1.051 16 G HN 0.666 nan 8.290 nan 0.000 0.560 17 A N -1.491 121.303 122.820 -0.043 0.000 1.908 17 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 17 A C 2.454 180.005 177.584 -0.056 0.000 1.181 17 A CA 2.322 54.321 52.037 -0.063 0.000 0.627 17 A CB -0.714 18.237 19.000 -0.082 0.000 0.818 17 A HN 0.438 nan 8.150 nan 0.000 0.445 18 V N -0.511 119.378 119.914 -0.041 0.000 2.300 18 V HA -0.035 4.085 4.120 -0.000 0.000 0.241 18 V C 2.872 178.963 176.094 -0.005 0.000 1.034 18 V CA 1.620 63.904 62.300 -0.026 0.000 1.021 18 V CB -1.619 30.191 31.823 -0.023 0.000 0.662 18 V HN 0.566 nan 8.190 nan 0.000 0.458 19 G N -0.374 108.420 108.800 -0.009 0.000 2.507 19 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.221 19 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.221 19 G C 1.791 176.698 174.900 0.011 0.000 1.119 19 G CA 1.571 46.669 45.100 -0.003 0.000 0.751 19 G HN 0.504 nan 8.290 nan 0.000 0.574 20 S N -0.445 115.264 115.700 0.014 0.000 2.421 20 S HA -0.009 4.461 4.470 -0.000 0.000 0.224 20 S C 2.542 177.197 174.600 0.091 0.000 1.035 20 S CA 1.210 59.430 58.200 0.033 0.000 0.953 20 S CB -0.202 63.000 63.200 0.003 0.000 0.810 20 S HN 0.423 nan 8.310 nan 0.000 0.497 21 T N 3.225 117.833 114.554 0.089 0.000 2.652 21 T HA -0.105 4.244 4.350 -0.000 0.000 0.267 21 T C 1.785 176.592 174.700 0.179 0.000 1.039 21 T CA 1.330 63.541 62.100 0.186 0.000 1.153 21 T CB -0.592 68.364 68.868 0.148 0.000 0.863 21 T HN 0.152 nan 8.240 nan 0.000 0.428 22 L N 1.246 122.522 121.223 0.089 0.000 1.991 22 L HA -0.219 4.121 4.340 -0.000 0.000 0.221 22 L C 2.642 179.533 176.870 0.035 0.000 1.079 22 L CA 2.349 57.217 54.840 0.047 0.000 0.778 22 L CB -0.870 41.197 42.059 0.014 0.000 0.893 22 L HN 0.284 nan 8.230 nan 0.000 0.437 23 A N -1.724 121.121 122.820 0.042 0.000 1.969 23 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 23 A C 2.183 179.789 177.584 0.036 0.000 1.169 23 A CA 1.556 53.602 52.037 0.015 0.000 0.635 23 A CB -1.009 18.000 19.000 0.014 0.000 0.810 23 A HN 0.545 nan 8.150 nan 0.000 0.445 24 F N 1.153 121.081 119.950 -0.037 0.000 2.051 24 F HA -0.079 4.448 4.527 -0.000 0.000 0.296 24 F C 2.543 178.319 175.800 -0.041 0.000 1.122 24 F CA 1.013 59.002 58.000 -0.018 0.000 1.201 24 F CB -0.890 38.141 39.000 0.052 0.000 0.978 24 F HN 0.259 nan 8.300 nan 0.000 0.472 25 A N 0.686 123.455 122.820 -0.085 0.000 1.841 25 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 25 A C 2.475 179.946 177.584 -0.189 0.000 1.199 25 A CA 2.545 54.476 52.037 -0.176 0.000 0.621 25 A CB -1.747 17.232 19.000 -0.036 0.000 0.835 25 A HN 0.566 nan 8.150 nan 0.000 0.445 26 A N -0.383 122.361 122.820 -0.127 0.000 1.948 26 A HA 0.051 4.371 4.320 -0.000 0.000 0.220 26 A C 2.490 179.959 177.584 -0.191 0.000 1.177 26 A CA 2.502 54.461 52.037 -0.130 0.000 0.636 26 A CB -1.065 17.877 19.000 -0.097 0.000 0.815 26 A HN 1.206 nan 8.150 nan 0.000 0.449 27 A N -0.796 121.852 122.820 -0.287 0.000 1.877 27 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 27 A C 2.106 179.386 177.584 -0.506 0.000 1.186 27 A CA 1.669 53.412 52.037 -0.491 0.000 0.620 27 A CB -0.571 17.958 19.000 -0.785 0.000 0.822 27 A HN 0.662 nan 8.150 nan 0.000 0.443 28 Q N -1.359 118.186 119.800 -0.425 0.000 2.230 28 Q HA -0.033 4.306 4.340 -0.000 0.000 0.202 28 Q C 2.168 178.106 176.000 -0.103 0.000 0.963 28 Q CA 0.856 56.550 55.803 -0.181 0.000 0.866 28 Q CB -0.059 28.535 28.738 -0.241 0.000 0.931 28 Q HN 0.537 nan 8.270 nan 0.000 0.452 29 R N -0.040 120.383 120.500 -0.128 0.000 2.276 29 R HA 0.012 4.352 4.340 -0.000 0.000 0.196 29 R C 0.422 176.700 176.300 -0.036 0.000 0.961 29 R CA 0.610 56.669 56.100 -0.068 0.000 1.024 29 R CB 0.187 30.445 30.300 -0.070 0.000 0.940 29 R HN 0.351 nan 8.270 nan 0.000 0.480 30 G N 2.034 110.798 108.800 -0.060 0.000 2.366 30 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.299 30 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.299 30 G C 0.446 175.353 174.900 0.012 0.000 1.020 30 G CA 0.523 45.609 45.100 -0.023 0.000 1.026 30 G HN 0.371 nan 8.290 nan 0.000 0.512 31 I N 0.217 120.769 120.570 -0.030 0.000 2.277 31 I HA 0.478 4.648 4.170 -0.000 0.000 0.243 31 I C 1.727 177.826 176.117 -0.030 0.000 1.094 31 I CA 2.063 63.331 61.300 -0.053 0.000 1.393 31 I CB 0.064 37.991 38.000 -0.120 0.000 1.078 31 I HN 0.660 nan 8.210 nan 0.000 0.417 32 A N -0.401 122.396 122.820 -0.038 0.000 2.374 32 A HA 0.466 4.786 4.320 -0.000 0.000 0.317 32 A C 0.969 178.543 177.584 -0.016 0.000 1.094 32 A CA -0.654 51.371 52.037 -0.020 0.000 0.765 32 A CB 1.141 20.114 19.000 -0.045 0.000 1.268 32 A HN 0.123 nan 8.150 nan 0.000 0.438 33 R N 0.344 120.843 120.500 -0.002 0.000 2.153 33 R HA 0.018 4.358 4.340 -0.000 0.000 0.218 33 R C -0.464 175.828 176.300 -0.012 0.000 1.072 33 R CA 1.061 57.159 56.100 -0.003 0.000 0.990 33 R CB 0.219 30.522 30.300 0.006 0.000 0.889 33 R HN 0.826 nan 8.270 nan 0.000 0.452 34 E N 1.236 121.426 120.200 -0.017 0.000 2.129 34 E HA 0.300 4.650 4.350 -0.000 0.000 0.268 34 E C -0.692 175.889 176.600 -0.033 0.000 0.900 34 E CA -0.456 55.932 56.400 -0.021 0.000 0.755 34 E CB 1.830 31.520 29.700 -0.017 0.000 1.117 34 E HN 0.039 nan 8.360 nan 0.000 0.410 35 I N 3.928 124.476 120.570 -0.037 0.000 2.389 35 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 35 I C 0.216 176.315 176.117 -0.031 0.000 0.999 35 I CA -0.911 60.363 61.300 -0.044 0.000 1.129 35 I CB 1.098 39.061 38.000 -0.061 0.000 1.288 35 I HN 0.252 nan 8.210 nan 0.000 0.444 36 V N 5.392 125.289 119.914 -0.029 0.000 2.919 36 V HA 0.729 4.849 4.120 -0.000 0.000 0.316 36 V C -0.724 175.359 176.094 -0.019 0.000 1.077 36 V CA -0.816 61.472 62.300 -0.020 0.000 0.977 36 V CB 2.696 34.509 31.823 -0.018 0.000 1.039 36 V HN 0.537 nan 8.190 nan 0.000 0.441 37 L N 2.486 123.701 121.223 -0.013 0.000 2.381 37 L HA 0.700 5.040 4.340 -0.000 0.000 0.274 37 L C -0.443 176.422 176.870 -0.009 0.000 0.988 37 L CA -0.324 54.509 54.840 -0.011 0.000 0.824 37 L CB 1.951 44.005 42.059 -0.009 0.000 1.263 37 L HN 0.803 nan 8.230 nan 0.000 0.410 38 E N 2.757 122.952 120.200 -0.009 0.000 2.256 38 E HA 0.494 4.844 4.350 -0.000 0.000 0.267 38 E C -1.944 174.651 176.600 -0.008 0.000 0.892 38 E CA -0.314 56.082 56.400 -0.007 0.000 0.775 38 E CB 2.715 32.412 29.700 -0.004 0.000 1.207 38 E HN 0.550 nan 8.360 nan 0.000 0.420 39 D N 2.035 122.430 120.400 -0.008 0.000 2.663 39 D HA 0.141 4.781 4.640 -0.000 0.000 0.233 39 D C 1.322 177.616 176.300 -0.009 0.000 1.240 39 D CA -0.439 53.555 54.000 -0.009 0.000 0.774 39 D CB 1.196 41.989 40.800 -0.011 0.000 1.443 39 D HN 0.497 nan 8.370 nan 0.000 0.441 40 I N -0.137 120.428 120.570 -0.009 0.000 2.264 40 I HA -0.010 4.160 4.170 -0.000 0.000 0.248 40 I C 1.153 177.266 176.117 -0.007 0.000 1.111 40 I CA 0.943 62.238 61.300 -0.008 0.000 1.382 40 I CB -0.388 37.606 38.000 -0.009 0.000 1.060 40 I HN 0.276 nan 8.210 nan 0.000 0.418 41 A N 2.170 124.984 122.820 -0.009 0.000 2.666 41 A HA 0.118 4.438 4.320 -0.000 0.000 0.301 41 A C 1.596 179.176 177.584 -0.007 0.000 1.470 41 A CA -0.162 51.870 52.037 -0.008 0.000 1.159 41 A CB -0.166 18.828 19.000 -0.010 0.000 1.116 41 A HN 0.520 nan 8.150 nan 0.000 0.548 42 K N 2.153 122.550 120.400 -0.006 0.000 1.987 42 K HA -0.246 4.074 4.320 -0.000 0.000 0.216 42 K C 1.675 178.272 176.600 -0.005 0.000 1.051 42 K CA 2.194 58.478 56.287 -0.005 0.000 0.942 42 K CB -0.168 32.330 32.500 -0.003 0.000 0.722 42 K HN 0.733 nan 8.250 nan 0.000 0.444 43 E N -0.048 120.149 120.200 -0.005 0.000 2.268 43 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 43 E C 2.107 178.702 176.600 -0.008 0.000 0.995 43 E CA 0.813 57.210 56.400 -0.005 0.000 0.836 43 E CB 0.062 29.760 29.700 -0.003 0.000 0.763 43 E HN 0.319 nan 8.360 nan 0.000 0.491 44 R N 0.087 120.581 120.500 -0.010 0.000 2.057 44 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 44 R C 2.279 178.570 176.300 -0.015 0.000 1.136 44 R CA 1.388 57.480 56.100 -0.013 0.000 0.952 44 R CB -0.856 29.436 30.300 -0.014 0.000 0.848 44 R HN 0.133 nan 8.270 nan 0.000 0.430 45 V N 1.404 121.311 119.914 -0.013 0.000 2.469 45 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 45 V C 1.595 177.681 176.094 -0.013 0.000 1.064 45 V CA 2.266 64.558 62.300 -0.012 0.000 1.066 45 V CB -0.330 31.488 31.823 -0.010 0.000 0.667 45 V HN 0.512 nan 8.190 nan 0.000 0.461 46 E N 0.132 120.325 120.200 -0.012 0.000 2.072 46 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 46 E C 2.314 178.900 176.600 -0.022 0.000 0.985 46 E CA 1.285 57.678 56.400 -0.012 0.000 0.801 46 E CB -0.384 29.312 29.700 -0.005 0.000 0.750 46 E HN 0.701 nan 8.360 nan 0.000 0.452 47 A N 1.607 124.413 122.820 -0.024 0.000 1.933 47 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 47 A C 1.986 179.539 177.584 -0.052 0.000 1.175 47 A CA 1.204 53.221 52.037 -0.035 0.000 0.628 47 A CB -0.256 18.728 19.000 -0.026 0.000 0.814 47 A HN 0.067 nan 8.150 nan 0.000 0.444 48 E N -0.011 120.165 120.200 -0.040 0.000 2.051 48 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 48 E C 2.240 178.817 176.600 -0.038 0.000 0.991 48 E CA 1.389 57.766 56.400 -0.039 0.000 0.799 48 E CB -0.762 28.924 29.700 -0.023 0.000 0.748 48 E HN 0.397 nan 8.360 nan 0.000 0.449 49 V N 1.460 121.355 119.914 -0.032 0.000 2.295 49 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 49 V C 2.541 178.595 176.094 -0.066 0.000 1.049 49 V CA 1.416 63.701 62.300 -0.025 0.000 1.024 49 V CB -0.517 31.298 31.823 -0.012 0.000 0.648 49 V HN 0.127 nan 8.190 nan 0.000 0.447 50 L N 0.241 121.397 121.223 -0.111 0.000 2.046 50 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 50 L C 2.200 178.733 176.870 -0.562 0.000 1.077 50 L CA 2.191 56.889 54.840 -0.237 0.000 0.747 50 L CB -0.623 41.347 42.059 -0.149 0.000 0.896 50 L HN 0.366 nan 8.230 nan 0.000 0.432 51 D N -0.757 119.443 120.400 -0.333 0.000 2.084 51 D HA -0.240 4.400 4.640 -0.000 0.000 0.194 51 D C 2.214 178.427 176.300 -0.145 0.000 0.990 51 D CA 1.749 55.576 54.000 -0.288 0.000 0.826 51 D CB -0.047 40.677 40.800 -0.126 0.000 0.971 51 D HN 0.309 nan 8.370 nan 0.000 0.453 52 M N -0.087 119.510 119.600 -0.006 0.000 2.229 52 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 52 M C 2.300 178.780 176.300 0.300 0.000 1.063 52 M CA 1.107 56.538 55.300 0.217 0.000 1.114 52 M CB -0.052 32.679 32.600 0.218 0.000 1.387 52 M HN 0.070 nan 8.290 nan 0.000 0.420 53 Q N -0.558 119.320 119.800 0.131 0.000 2.096 53 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 53 Q C 1.529 177.681 176.000 0.254 0.000 0.982 53 Q CA 1.555 57.468 55.803 0.183 0.000 0.850 53 Q CB -0.366 28.443 28.738 0.117 0.000 0.901 53 Q HN 0.698 nan 8.270 nan 0.000 0.422 54 H N -1.622 117.505 119.070 0.095 0.000 2.560 54 H HA -0.041 4.515 4.556 -0.000 0.000 0.283 54 H C 1.717 177.057 175.328 0.020 0.000 1.028 54 H CA 0.151 56.227 56.048 0.047 0.000 1.221 54 H CB 0.109 29.902 29.762 0.051 0.000 1.363 54 H HN 0.320 nan 8.280 nan 0.000 0.594 55 G N -0.590 108.293 108.800 0.138 0.000 2.939 55 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.210 55 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.210 55 G C 1.509 176.066 174.900 -0.571 0.000 1.160 55 G CA -0.009 45.029 45.100 -0.104 0.000 0.770 55 G HN 0.195 nan 8.290 nan 0.000 0.543 56 S N 1.524 117.105 115.700 -0.198 0.000 2.400 56 S HA -0.244 4.226 4.470 -0.000 0.000 0.234 56 S C 2.686 177.167 174.600 -0.198 0.000 1.049 56 S CA 1.892 60.068 58.200 -0.041 0.000 1.039 56 S CB -0.269 62.988 63.200 0.094 0.000 0.856 56 S HN 0.663 nan 8.310 nan 0.000 0.465 57 S N 0.313 115.766 115.700 -0.411 0.000 2.507 57 S HA 0.035 4.505 4.470 -0.000 0.000 0.235 57 S C 1.032 175.288 174.600 -0.574 0.000 0.988 57 S CA 0.611 58.498 58.200 -0.522 0.000 0.944 57 S CB -0.467 62.319 63.200 -0.690 0.000 0.762 57 S HN 0.501 nan 8.310 nan 0.000 0.526 58 F N -0.145 119.674 119.950 -0.219 0.000 2.678 58 F HA 0.491 5.018 4.527 -0.000 0.000 0.305 58 F C 0.159 175.879 175.800 -0.134 0.000 1.090 58 F CA -1.376 56.511 58.000 -0.188 0.000 1.272 58 F CB -0.212 38.661 39.000 -0.212 0.000 1.060 58 F HN 0.068 nan 8.300 nan 0.000 0.576 59 Y N 1.113 121.473 120.300 0.100 0.000 2.519 59 Y HA 0.510 5.060 4.550 -0.000 0.000 0.324 59 Y C -1.568 174.345 175.900 0.022 0.000 1.214 59 Y CA -3.814 54.315 58.100 0.048 0.000 1.260 59 Y CB -0.547 37.932 38.460 0.031 0.000 1.311 59 Y HN -0.224 nan 8.280 nan 0.000 0.505 60 P HA 0.002 nan 4.420 nan 0.000 0.274 60 P C -0.293 177.064 177.300 0.096 0.000 1.264 60 P CA -0.413 62.747 63.100 0.100 0.000 0.795 60 P CB 0.165 31.900 31.700 0.057 0.000 1.064 61 T N -0.129 114.459 114.554 0.056 0.000 2.817 61 T HA 0.418 4.768 4.350 -0.000 0.000 0.295 61 T C -0.128 174.594 174.700 0.036 0.000 0.958 61 T CA -0.100 62.027 62.100 0.046 0.000 1.157 61 T CB -1.038 67.846 68.868 0.027 0.000 0.898 61 T HN 0.344 nan 8.240 nan 0.000 0.536 62 V N 1.982 121.921 119.914 0.042 0.000 3.232 62 V HA 0.865 4.985 4.120 -0.000 0.000 0.303 62 V C -0.749 175.360 176.094 0.025 0.000 1.311 62 V CA -1.084 61.224 62.300 0.013 0.000 1.061 62 V CB 2.059 33.862 31.823 -0.034 0.000 1.085 62 V HN 0.729 nan 8.190 nan 0.000 0.447 63 S N 2.433 118.138 115.700 0.008 0.000 2.647 63 S HA 0.771 5.241 4.470 -0.000 0.000 0.300 63 S C -0.787 173.815 174.600 0.003 0.000 1.129 63 S CA -0.473 57.736 58.200 0.016 0.000 1.029 63 S CB 1.201 64.408 63.200 0.013 0.000 1.007 63 S HN 0.685 nan 8.310 nan 0.000 0.484 64 I N 2.836 123.415 120.570 0.015 0.000 2.437 64 I HA 0.587 4.757 4.170 -0.000 0.000 0.298 64 I C -0.092 176.031 176.117 0.010 0.000 0.984 64 I CA -0.396 60.907 61.300 0.005 0.000 1.214 64 I CB 1.544 39.554 38.000 0.017 0.000 1.365 64 I HN 0.547 nan 8.210 nan 0.000 0.469 65 D N 2.515 122.916 120.400 0.001 0.000 2.602 65 D HA 0.781 5.421 4.640 -0.000 0.000 0.236 65 D C -0.794 175.505 176.300 -0.002 0.000 1.209 65 D CA -0.150 53.852 54.000 0.003 0.000 0.831 65 D CB 2.714 43.516 40.800 0.002 0.000 1.478 65 D HN 0.771 nan 8.370 nan 0.000 0.438 66 G N 0.019 108.819 108.800 -0.001 0.000 2.766 66 G HA2 0.546 4.506 3.960 -0.000 0.000 0.297 66 G HA3 0.546 4.506 3.960 -0.000 0.000 0.297 66 G C -1.297 173.601 174.900 -0.002 0.000 1.431 66 G CA -0.275 44.823 45.100 -0.004 0.000 1.042 66 G HN 0.364 nan 8.290 nan 0.000 0.542 67 S N -0.894 114.804 115.700 -0.003 0.000 2.903 67 S HA 0.649 5.119 4.470 -0.000 0.000 0.314 67 S C -1.067 173.531 174.600 -0.003 0.000 1.177 67 S CA 0.063 58.262 58.200 -0.002 0.000 0.859 67 S CB 1.571 64.770 63.200 -0.001 0.000 1.265 67 S HN 0.814 nan 8.310 nan 0.000 0.584 68 D N 0.375 120.774 120.400 -0.003 0.000 2.804 68 D HA 0.403 5.043 4.640 -0.000 0.000 0.308 68 D C -1.063 175.236 176.300 -0.003 0.000 1.371 68 D CA -0.320 53.678 54.000 -0.003 0.000 0.823 68 D CB 0.435 41.233 40.800 -0.003 0.000 1.126 68 D HN 0.172 nan 8.370 nan 0.000 0.467 69 D N 0.246 120.645 120.400 -0.002 0.000 2.936 69 D HA 0.234 4.874 4.640 -0.000 0.000 0.238 69 D C -2.108 174.192 176.300 -0.000 0.000 1.248 69 D CA -2.291 51.709 54.000 -0.001 0.000 0.903 69 D CB 2.554 43.354 40.800 -0.000 0.000 1.544 69 D HN -0.246 nan 8.370 nan 0.000 0.543 70 P HA -0.057 nan 4.420 nan 0.000 0.231 70 P C 1.002 178.305 177.300 0.006 0.000 1.158 70 P CA 0.511 63.614 63.100 0.004 0.000 0.763 70 P CB 0.464 32.167 31.700 0.005 0.000 0.805 71 E N -0.179 120.024 120.200 0.004 0.000 2.097 71 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 71 E C 1.861 178.462 176.600 0.002 0.000 1.000 71 E CA 1.069 57.471 56.400 0.003 0.000 0.804 71 E CB -0.646 29.055 29.700 0.002 0.000 0.740 71 E HN 0.372 nan 8.360 nan 0.000 0.454 72 I N 0.415 120.985 120.570 -0.000 0.000 2.850 72 I HA -0.236 3.934 4.170 -0.000 0.000 0.266 72 I C 1.685 177.798 176.117 -0.006 0.000 1.257 72 I CA 0.332 61.631 61.300 -0.003 0.000 1.465 72 I CB -0.308 37.689 38.000 -0.004 0.000 1.091 72 I HN 0.067 nan 8.210 nan 0.000 0.467 73 C N 0.420 119.718 119.300 -0.003 0.000 2.573 73 C HA 0.039 4.499 4.460 -0.000 0.000 0.273 73 C C 1.672 176.658 174.990 -0.006 0.000 1.346 73 C CA -0.507 58.508 59.018 -0.006 0.000 1.702 73 C CB -1.891 25.855 27.740 0.010 0.000 1.751 73 C HN 0.330 nan 8.230 nan 0.000 0.583 74 R N 1.923 122.422 120.500 -0.003 0.000 2.507 74 R HA -0.018 4.322 4.340 -0.000 0.000 0.341 74 R C 0.221 176.515 176.300 -0.009 0.000 0.960 74 R CA 1.012 57.111 56.100 -0.002 0.000 1.032 74 R CB -0.347 29.952 30.300 -0.001 0.000 0.933 74 R HN 0.430 nan 8.270 nan 0.000 0.418 75 D N 1.152 121.546 120.400 -0.010 0.000 2.911 75 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 75 D C -0.470 175.806 176.300 -0.039 0.000 1.041 75 D CA 1.406 55.395 54.000 -0.019 0.000 1.013 75 D CB -1.080 39.712 40.800 -0.013 0.000 1.093 75 D HN 0.734 nan 8.370 nan 0.000 0.431 76 A N 0.960 123.750 122.820 -0.050 0.000 2.573 76 A HA 0.020 4.340 4.320 -0.000 0.000 0.250 76 A C 1.223 178.744 177.584 -0.105 0.000 1.049 76 A CA 0.910 52.904 52.037 -0.072 0.000 0.767 76 A CB 0.180 19.133 19.000 -0.079 0.000 0.965 76 A HN 0.063 nan 8.150 nan 0.000 0.514 77 D N 0.788 121.137 120.400 -0.085 0.000 2.172 77 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 77 D C 0.727 176.942 176.300 -0.142 0.000 0.999 77 D CA 2.157 56.103 54.000 -0.090 0.000 0.856 77 D CB -0.010 40.755 40.800 -0.058 0.000 0.934 77 D HN 0.701 nan 8.370 nan 0.000 0.453 78 M N -0.533 118.967 119.600 -0.166 0.000 2.421 78 M HA 0.384 4.864 4.480 -0.000 0.000 0.287 78 M C -2.131 174.020 176.300 -0.248 0.000 1.183 78 M CA -0.614 54.553 55.300 -0.222 0.000 0.916 78 M CB 2.344 34.857 32.600 -0.145 0.000 1.701 78 M HN -0.371 nan 8.290 nan 0.000 0.470 79 V N 4.149 123.852 119.914 -0.351 0.000 2.588 79 V HA 0.692 4.812 4.120 -0.000 0.000 0.304 79 V C -1.075 174.921 176.094 -0.163 0.000 1.042 79 V CA -0.686 61.464 62.300 -0.251 0.000 0.877 79 V CB 2.044 33.674 31.823 -0.323 0.000 0.996 79 V HN 0.690 nan 8.190 nan 0.000 0.425 80 V N 5.301 125.163 119.914 -0.086 0.000 2.409 80 V HA 0.467 4.587 4.120 -0.000 0.000 0.290 80 V C -0.360 175.717 176.094 -0.029 0.000 1.017 80 V CA -0.600 61.660 62.300 -0.066 0.000 0.841 80 V CB 1.585 33.369 31.823 -0.065 0.000 1.003 80 V HN 0.618 nan 8.190 nan 0.000 0.426 81 I N 4.710 125.271 120.570 -0.015 0.000 2.396 81 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 81 I C 1.435 177.537 176.117 -0.025 0.000 1.056 81 I CA 0.293 61.585 61.300 -0.014 0.000 1.365 81 I CB 0.896 38.884 38.000 -0.020 0.000 1.407 81 I HN 0.833 nan 8.210 nan 0.000 0.509 82 T N 1.946 116.487 114.554 -0.022 0.000 2.978 82 T HA 0.253 4.603 4.350 -0.000 0.000 0.248 82 T C 0.992 175.678 174.700 -0.024 0.000 1.018 82 T CA 0.204 62.291 62.100 -0.022 0.000 1.026 82 T CB 0.124 68.981 68.868 -0.019 0.000 1.032 82 T HN 0.613 nan 8.240 nan 0.000 0.485 83 A N 1.132 123.937 122.820 -0.024 0.000 2.592 83 A HA 0.510 4.830 4.320 -0.000 0.000 0.250 83 A C 0.978 178.543 177.584 -0.032 0.000 1.017 83 A CA 0.651 52.672 52.037 -0.026 0.000 0.794 83 A CB -1.163 17.822 19.000 -0.025 0.000 0.917 83 A HN 1.491 nan 8.150 nan 0.000 0.515 84 G N 2.725 111.506 108.800 -0.030 0.000 2.320 84 G HA2 0.471 4.431 3.960 -0.000 0.000 0.297 84 G HA3 0.471 4.431 3.960 -0.000 0.000 0.297 84 G C -3.439 171.444 174.900 -0.028 0.000 1.344 84 G CA -0.526 44.553 45.100 -0.035 0.000 0.851 84 G HN 0.679 nan 8.290 nan 0.000 0.567 85 P HA 0.609 nan 4.420 nan 0.000 0.281 85 P C -0.043 177.247 177.300 -0.018 0.000 1.249 85 P CA -0.461 62.626 63.100 -0.022 0.000 0.810 85 P CB 0.876 32.563 31.700 -0.021 0.000 1.008 86 R N 0.553 121.046 120.500 -0.013 0.000 2.549 86 R HA 0.373 4.713 4.340 -0.000 0.000 0.259 86 R C 0.202 176.502 176.300 0.001 0.000 1.095 86 R CA -0.716 55.379 56.100 -0.009 0.000 1.148 86 R CB 0.533 30.826 30.300 -0.011 0.000 1.181 86 R HN 0.520 nan 8.270 nan 0.000 0.571 87 Q N 0.883 120.689 119.800 0.010 0.000 2.260 87 Q HA 0.184 4.524 4.340 -0.000 0.000 0.242 87 Q C -0.799 175.219 176.000 0.031 0.000 0.932 87 Q CA -0.368 55.455 55.803 0.033 0.000 0.891 87 Q CB 1.267 30.045 28.738 0.067 0.000 1.222 87 Q HN 0.080 nan 8.270 nan 0.000 0.453 88 K N 1.811 122.229 120.400 0.030 0.000 2.098 88 K HA 0.318 4.638 4.320 -0.000 0.000 0.257 88 K C -2.499 174.120 176.600 0.032 0.000 0.999 88 K CA -1.982 54.318 56.287 0.021 0.000 0.924 88 K CB 0.374 32.879 32.500 0.009 0.000 1.028 88 K HN 0.252 nan 8.250 nan 0.000 0.466 89 P HA -0.017 nan 4.420 nan 0.000 0.258 89 P C 0.365 177.651 177.300 -0.023 0.000 1.187 89 P CA 1.107 64.221 63.100 0.024 0.000 0.767 89 P CB 0.307 32.012 31.700 0.009 0.000 0.770 90 G N 2.234 110.990 108.800 -0.072 0.000 2.199 90 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 90 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 90 G C 0.243 175.021 174.900 -0.204 0.000 0.982 90 G CA 0.073 45.024 45.100 -0.248 0.000 0.632 90 G HN 0.677 nan 8.290 nan 0.000 0.529 91 Q N 1.261 121.030 119.800 -0.052 0.000 2.296 91 Q HA 0.564 4.904 4.340 -0.000 0.000 0.262 91 Q C -0.115 175.929 176.000 0.072 0.000 0.981 91 Q CA -0.003 55.800 55.803 -0.001 0.000 0.905 91 Q CB 0.493 29.246 28.738 0.025 0.000 1.186 91 Q HN 0.211 nan 8.270 nan 0.000 0.399 92 S N 3.984 119.715 115.700 0.052 0.000 2.448 92 S HA 0.077 4.547 4.470 -0.000 0.000 0.279 92 S C 0.900 175.549 174.600 0.082 0.000 1.195 92 S CA -0.553 57.719 58.200 0.121 0.000 1.051 92 S CB 0.616 63.862 63.200 0.076 0.000 0.948 92 S HN 0.773 nan 8.310 nan 0.000 0.493 93 R N 2.890 123.434 120.500 0.073 0.000 2.294 93 R HA -0.148 4.192 4.340 -0.000 0.000 0.250 93 R C 1.116 177.419 176.300 0.005 0.000 1.181 93 R CA 1.276 57.384 56.100 0.012 0.000 1.016 93 R CB -0.798 29.474 30.300 -0.047 0.000 0.869 93 R HN 0.535 nan 8.270 nan 0.000 0.476 94 L N 1.194 122.429 121.223 0.021 0.000 2.450 94 L HA -0.082 4.258 4.340 -0.000 0.000 0.224 94 L C 1.878 178.772 176.870 0.040 0.000 1.149 94 L CA 1.124 55.980 54.840 0.027 0.000 0.816 94 L CB -0.292 41.793 42.059 0.043 0.000 0.932 94 L HN 0.305 nan 8.230 nan 0.000 0.449 95 E N 0.028 120.250 120.200 0.037 0.000 2.371 95 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 95 E C 1.896 178.513 176.600 0.028 0.000 1.012 95 E CA 0.534 56.963 56.400 0.048 0.000 0.860 95 E CB 0.091 29.815 29.700 0.040 0.000 0.811 95 E HN 0.559 nan 8.360 nan 0.000 0.502 96 L N 0.614 121.835 121.223 -0.003 0.000 2.599 96 L HA -0.031 4.309 4.340 -0.000 0.000 0.230 96 L C 2.063 178.879 176.870 -0.089 0.000 1.141 96 L CA -0.072 54.749 54.840 -0.032 0.000 0.877 96 L CB -0.295 41.746 42.059 -0.031 0.000 1.009 96 L HN -0.021 nan 8.230 nan 0.000 0.447 97 V N 0.756 120.595 119.914 -0.126 0.000 2.287 97 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 97 V C 2.714 178.516 176.094 -0.487 0.000 1.053 97 V CA 2.166 64.281 62.300 -0.309 0.000 1.027 97 V CB -1.421 30.176 31.823 -0.376 0.000 0.646 97 V HN 0.569 nan 8.190 nan 0.000 0.447 98 G N -0.335 108.233 108.800 -0.386 0.000 2.440 98 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 98 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 98 G C 1.728 176.570 174.900 -0.096 0.000 1.154 98 G CA 1.165 46.140 45.100 -0.208 0.000 0.767 98 G HN 0.652 nan 8.290 nan 0.000 0.552 99 A N 0.115 122.894 122.820 -0.068 0.000 1.929 99 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 99 A C 2.534 180.074 177.584 -0.074 0.000 1.176 99 A CA 2.282 54.292 52.037 -0.045 0.000 0.628 99 A CB -0.755 18.228 19.000 -0.028 0.000 0.816 99 A HN 0.292 nan 8.150 nan 0.000 0.444 100 T N -0.069 114.417 114.554 -0.113 0.000 2.674 100 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 100 T C 1.878 176.488 174.700 -0.150 0.000 1.039 100 T CA 1.635 63.659 62.100 -0.127 0.000 1.150 100 T CB -0.557 68.222 68.868 -0.149 0.000 0.864 100 T HN 0.141 nan 8.240 nan 0.000 0.427 101 V N 2.736 122.528 119.914 -0.204 0.000 2.380 101 V HA -0.230 3.890 4.120 -0.000 0.000 0.251 101 V C 2.414 178.459 176.094 -0.081 0.000 1.063 101 V CA 1.637 63.827 62.300 -0.183 0.000 1.055 101 V CB -0.723 31.003 31.823 -0.161 0.000 0.657 101 V HN 0.452 nan 8.190 nan 0.000 0.455 102 N N 0.003 118.670 118.700 -0.054 0.000 2.142 102 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 102 N C 1.752 177.243 175.510 -0.031 0.000 1.023 102 N CA 1.300 54.339 53.050 -0.018 0.000 0.852 102 N CB -0.317 38.168 38.487 -0.005 0.000 0.998 102 N HN 0.303 nan 8.380 nan 0.000 0.424 103 I N 1.310 121.851 120.570 -0.049 0.000 2.142 103 I HA -0.198 3.972 4.170 -0.000 0.000 0.240 103 I C 2.189 178.270 176.117 -0.060 0.000 1.078 103 I CA 0.859 62.130 61.300 -0.049 0.000 1.343 103 I CB -1.100 36.868 38.000 -0.053 0.000 1.046 103 I HN 0.088 nan 8.210 nan 0.000 0.405 104 L N 0.477 121.649 121.223 -0.085 0.000 2.079 104 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 104 L C 2.405 179.225 176.870 -0.084 0.000 1.081 104 L CA 1.428 56.205 54.840 -0.105 0.000 0.752 104 L CB -0.670 41.297 42.059 -0.153 0.000 0.896 104 L HN 0.198 nan 8.230 nan 0.000 0.433 105 K N -0.334 120.032 120.400 -0.057 0.000 2.442 105 K HA -0.139 4.181 4.320 -0.000 0.000 0.199 105 K C 1.812 178.395 176.600 -0.028 0.000 1.044 105 K CA 1.067 57.338 56.287 -0.028 0.000 0.941 105 K CB -0.072 32.432 32.500 0.006 0.000 0.759 105 K HN 0.407 nan 8.250 nan 0.000 0.472 106 A N 1.248 124.047 122.820 -0.034 0.000 1.983 106 A HA 0.055 4.375 4.320 -0.000 0.000 0.207 106 A C 2.032 179.595 177.584 -0.036 0.000 1.412 106 A CA 0.045 52.065 52.037 -0.028 0.000 0.750 106 A CB -0.328 18.659 19.000 -0.021 0.000 1.047 106 A HN 0.234 nan 8.150 nan 0.000 0.504 107 I N -2.290 118.254 120.570 -0.043 0.000 2.127 107 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 107 I C 2.306 178.384 176.117 -0.066 0.000 1.075 107 I CA 1.782 63.055 61.300 -0.045 0.000 1.334 107 I CB -0.744 37.229 38.000 -0.044 0.000 1.040 107 I HN 0.109 nan 8.210 nan 0.000 0.405 108 M N 1.322 120.862 119.600 -0.100 0.000 2.110 108 M HA -0.117 4.363 4.480 -0.000 0.000 0.257 108 M C 0.090 176.313 176.300 -0.128 0.000 1.071 108 M CA 2.245 57.452 55.300 -0.155 0.000 1.096 108 M CB -2.835 29.661 32.600 -0.172 0.000 1.300 108 M HN 0.228 nan 8.290 nan 0.000 0.411 109 P HA -0.140 nan 4.420 nan 0.000 0.216 109 P C 0.896 178.173 177.300 -0.039 0.000 1.150 109 P CA 1.631 64.696 63.100 -0.058 0.000 0.837 109 P CB -0.427 31.250 31.700 -0.038 0.000 0.786 110 N N -0.672 118.009 118.700 -0.031 0.000 2.216 110 N HA -0.023 4.717 4.740 -0.000 0.000 0.183 110 N C 1.932 177.441 175.510 -0.001 0.000 1.017 110 N CA 0.715 53.757 53.050 -0.013 0.000 0.861 110 N CB -0.770 37.711 38.487 -0.010 0.000 0.986 110 N HN 0.105 nan 8.380 nan 0.000 0.428 111 L N 0.038 121.258 121.223 -0.005 0.000 1.937 111 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 111 L C 1.854 178.770 176.870 0.077 0.000 1.077 111 L CA 1.049 55.917 54.840 0.047 0.000 0.758 111 L CB -0.767 41.320 42.059 0.047 0.000 0.888 111 L HN 0.026 nan 8.230 nan 0.000 0.433 112 V N 0.141 120.047 119.914 -0.013 0.000 2.944 112 V HA -0.295 3.825 4.120 -0.000 0.000 0.265 112 V C 2.386 178.500 176.094 0.034 0.000 1.125 112 V CA 1.712 64.015 62.300 0.005 0.000 1.145 112 V CB -0.771 30.960 31.823 -0.152 0.000 0.725 112 V HN 0.438 nan 8.190 nan 0.000 0.510 113 K N -0.185 120.226 120.400 0.018 0.000 2.099 113 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 113 K C 1.858 178.474 176.600 0.027 0.000 1.047 113 K CA 0.982 57.279 56.287 0.016 0.000 0.963 113 K CB 0.158 32.660 32.500 0.003 0.000 0.759 113 K HN 0.321 nan 8.250 nan 0.000 0.451 114 V N 0.665 120.598 119.914 0.032 0.000 3.129 114 V HA 0.083 4.203 4.120 -0.000 0.000 0.259 114 V C 0.712 176.827 176.094 0.036 0.000 1.116 114 V CA 1.063 63.379 62.300 0.028 0.000 1.127 114 V CB 0.462 32.298 31.823 0.023 0.000 0.742 114 V HN 0.392 nan 8.190 nan 0.000 0.474 115 A N 0.434 123.294 122.820 0.067 0.000 3.370 115 A HA 0.540 4.860 4.320 -0.000 0.000 0.295 115 A C -1.619 176.042 177.584 0.128 0.000 1.030 115 A CA -0.685 51.395 52.037 0.070 0.000 0.883 115 A CB 0.463 19.504 19.000 0.068 0.000 1.191 115 A HN 0.241 nan 8.150 nan 0.000 0.507 116 P HA -0.057 nan 4.420 nan 0.000 0.225 116 P C 0.610 177.969 177.300 0.098 0.000 1.156 116 P CA 0.881 64.043 63.100 0.104 0.000 0.787 116 P CB 0.397 32.130 31.700 0.055 0.000 0.802 117 N N -0.145 118.580 118.700 0.041 0.000 2.405 117 N HA 0.075 4.815 4.740 -0.000 0.000 0.175 117 N C 0.949 176.432 175.510 -0.044 0.000 1.051 117 N CA 0.123 53.178 53.050 0.008 0.000 0.899 117 N CB -0.199 38.285 38.487 -0.004 0.000 1.000 117 N HN 0.066 nan 8.380 nan 0.000 0.451 118 A N 1.280 124.022 122.820 -0.130 0.000 2.492 118 A HA 0.161 4.481 4.320 -0.000 0.000 0.236 118 A C 0.536 177.912 177.584 -0.345 0.000 1.078 118 A CA 0.001 51.858 52.037 -0.301 0.000 0.773 118 A CB 0.216 18.899 19.000 -0.527 0.000 1.023 118 A HN 0.065 nan 8.150 nan 0.000 0.504 119 I N 0.376 120.761 120.570 -0.309 0.000 2.581 119 I HA 0.167 4.337 4.170 -0.000 0.000 0.288 119 I C -0.646 175.159 176.117 -0.520 0.000 1.047 119 I CA 0.273 61.425 61.300 -0.247 0.000 1.374 119 I CB 0.468 38.412 38.000 -0.094 0.000 1.423 119 I HN 0.521 nan 8.210 nan 0.000 0.549 120 Y N 5.496 125.642 120.300 -0.257 0.000 2.328 120 Y HA 0.451 5.001 4.550 0.000 0.000 0.337 120 Y C 0.295 175.848 175.900 -0.578 0.000 0.966 120 Y CA -0.512 57.404 58.100 -0.306 0.000 1.136 120 Y CB 1.675 40.015 38.460 -0.199 0.000 1.170 120 Y HN 0.414 nan 8.280 nan 0.000 0.470 121 M N 5.767 125.118 119.600 -0.415 0.000 2.053 121 M HA 0.460 4.940 4.480 -0.000 0.000 0.297 121 M C -2.011 174.178 176.300 -0.184 0.000 0.921 121 M CA -0.795 54.213 55.300 -0.488 0.000 0.918 121 M CB 0.553 32.832 32.600 -0.535 0.000 1.499 121 M HN 0.556 nan 8.290 nan 0.000 0.422 122 L N 4.933 126.082 121.223 -0.123 0.000 2.417 122 L HA 0.241 4.581 4.340 -0.000 0.000 0.268 122 L C 0.921 177.766 176.870 -0.040 0.000 1.158 122 L CA 0.141 54.943 54.840 -0.063 0.000 0.819 122 L CB 0.617 42.641 42.059 -0.057 0.000 1.112 122 L HN 0.745 nan 8.230 nan 0.000 0.458 123 I N -0.622 119.931 120.570 -0.028 0.000 3.445 123 I HA 0.029 4.199 4.170 -0.000 0.000 0.288 123 I C 0.723 176.842 176.117 0.003 0.000 1.198 123 I CA 0.408 61.702 61.300 -0.011 0.000 1.417 123 I CB -0.162 37.830 38.000 -0.015 0.000 1.205 123 I HN 0.606 nan 8.210 nan 0.000 0.448 124 T N 3.719 118.264 114.554 -0.014 0.000 2.772 124 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 124 T C 0.460 175.154 174.700 -0.011 0.000 1.025 124 T CA 0.650 62.738 62.100 -0.020 0.000 1.139 124 T CB 0.022 68.864 68.868 -0.043 0.000 1.053 124 T HN 0.132 nan 8.240 nan 0.000 0.483 125 N N 3.371 122.063 118.700 -0.013 0.000 2.492 125 N HA 0.363 5.103 4.740 -0.000 0.000 0.289 125 N C -2.441 173.044 175.510 -0.041 0.000 1.133 125 N CA -1.944 51.096 53.050 -0.016 0.000 0.961 125 N CB 1.063 39.538 38.487 -0.020 0.000 1.186 125 N HN 0.326 nan 8.380 nan 0.000 0.493 126 P HA -0.013 nan 4.420 nan 0.000 0.271 126 P C 0.911 178.205 177.300 -0.010 0.000 1.220 126 P CA -0.063 63.020 63.100 -0.028 0.000 0.768 126 P CB 1.127 32.810 31.700 -0.030 0.000 0.848 127 V N 3.442 123.376 119.914 0.033 0.000 2.379 127 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 127 V C 1.707 177.819 176.094 0.029 0.000 1.044 127 V CA 1.991 64.311 62.300 0.034 0.000 1.036 127 V CB -0.822 31.042 31.823 0.069 0.000 0.664 127 V HN 0.444 nan 8.190 nan 0.000 0.453 128 D N 0.233 120.660 120.400 0.046 0.000 2.116 128 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 128 D C 2.015 178.339 176.300 0.040 0.000 0.998 128 D CA 2.219 56.244 54.000 0.042 0.000 0.836 128 D CB -0.177 40.645 40.800 0.037 0.000 0.951 128 D HN 0.501 nan 8.370 nan 0.000 0.449 129 I N 0.962 121.545 120.570 0.021 0.000 2.500 129 I HA -0.124 4.046 4.170 -0.000 0.000 0.252 129 I C 2.559 178.654 176.117 -0.036 0.000 1.142 129 I CA 0.459 61.772 61.300 0.022 0.000 1.451 129 I CB -0.178 37.824 38.000 0.002 0.000 1.093 129 I HN -0.105 nan 8.210 nan 0.000 0.430 130 A N 0.926 123.706 122.820 -0.065 0.000 1.877 130 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 130 A C 2.379 179.893 177.584 -0.116 0.000 1.186 130 A CA 2.493 54.462 52.037 -0.114 0.000 0.620 130 A CB -1.099 17.851 19.000 -0.083 0.000 0.822 130 A HN 0.342 nan 8.150 nan 0.000 0.443 131 T N -0.961 113.560 114.554 -0.056 0.000 2.555 131 T HA -0.263 4.087 4.350 -0.000 0.000 0.264 131 T C 1.863 176.527 174.700 -0.060 0.000 1.083 131 T CA 2.139 64.213 62.100 -0.043 0.000 1.179 131 T CB -0.673 68.206 68.868 0.019 0.000 0.863 131 T HN 0.791 nan 8.240 nan 0.000 0.412 132 H N 0.891 119.911 119.070 -0.084 0.000 2.362 132 H HA -0.115 4.441 4.556 -0.000 0.000 0.294 132 H C 1.986 177.220 175.328 -0.157 0.000 1.113 132 H CA 1.970 57.969 56.048 -0.082 0.000 1.253 132 H CB -0.773 28.957 29.762 -0.053 0.000 1.363 132 H HN 0.172 nan 8.280 nan 0.000 0.494 133 V N 0.469 120.099 119.914 -0.474 0.000 2.307 133 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 133 V C 2.767 178.579 176.094 -0.471 0.000 1.045 133 V CA 1.741 63.611 62.300 -0.718 0.000 1.024 133 V CB -1.279 30.040 31.823 -0.840 0.000 0.651 133 V HN 0.714 nan 8.190 nan 0.000 0.449 134 A N -1.090 121.535 122.820 -0.325 0.000 2.067 134 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 134 A C 2.216 179.659 177.584 -0.235 0.000 1.158 134 A CA 1.622 53.503 52.037 -0.260 0.000 0.661 134 A CB -0.428 18.430 19.000 -0.238 0.000 0.801 134 A HN 0.543 nan 8.150 nan 0.000 0.452 135 Q N -0.183 119.484 119.800 -0.221 0.000 2.046 135 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 135 Q C 1.939 177.850 176.000 -0.149 0.000 0.975 135 Q CA 1.836 57.546 55.803 -0.155 0.000 0.836 135 Q CB -0.145 28.528 28.738 -0.108 0.000 0.896 135 Q HN 0.440 nan 8.270 nan 0.000 0.428 136 K N 0.451 120.720 120.400 -0.217 0.000 2.217 136 K HA -0.075 4.245 4.320 -0.000 0.000 0.202 136 K C 1.758 178.322 176.600 -0.060 0.000 1.051 136 K CA 0.436 56.649 56.287 -0.123 0.000 0.952 136 K CB -0.308 32.103 32.500 -0.148 0.000 0.736 136 K HN 0.173 nan 8.250 nan 0.000 0.453 137 L N -0.082 121.074 121.223 -0.111 0.000 2.509 137 L HA 0.091 4.431 4.340 -0.000 0.000 0.222 137 L C 1.229 178.051 176.870 -0.081 0.000 1.123 137 L CA 1.613 56.411 54.840 -0.069 0.000 0.856 137 L CB -0.136 41.860 42.059 -0.105 0.000 0.985 137 L HN 0.361 nan 8.230 nan 0.000 0.456 138 T N -4.989 109.500 114.554 -0.109 0.000 2.989 138 T HA 0.426 4.776 4.350 -0.000 0.000 0.250 138 T C 1.080 175.738 174.700 -0.069 0.000 0.981 138 T CA 0.232 62.269 62.100 -0.104 0.000 0.980 138 T CB 0.067 68.832 68.868 -0.173 0.000 1.133 138 T HN 0.445 nan 8.240 nan 0.000 0.489 139 G N 1.672 110.434 108.800 -0.063 0.000 2.799 139 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.271 139 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.271 139 G C -0.645 174.242 174.900 -0.023 0.000 1.067 139 G CA -0.372 44.709 45.100 -0.032 0.000 1.251 139 G HN 0.658 nan 8.290 nan 0.000 0.560 140 L N 2.611 123.821 121.223 -0.021 0.000 2.438 140 L HA 0.509 4.849 4.340 -0.000 0.000 0.270 140 L C -1.784 175.101 176.870 0.025 0.000 0.972 140 L CA -2.332 52.512 54.840 0.007 0.000 0.831 140 L CB 2.649 44.709 42.059 0.002 0.000 1.273 140 L HN 0.171 nan 8.230 nan 0.000 0.405 141 P HA -0.051 nan 4.420 nan 0.000 0.267 141 P C -0.046 177.290 177.300 0.060 0.000 1.195 141 P CA 0.053 63.181 63.100 0.046 0.000 0.773 141 P CB 0.600 32.328 31.700 0.047 0.000 0.837 142 E N 1.154 121.390 120.200 0.061 0.000 2.453 142 E HA -0.143 4.207 4.350 -0.000 0.000 0.207 142 E C 1.195 177.848 176.600 0.087 0.000 1.212 142 E CA 0.294 56.738 56.400 0.073 0.000 0.959 142 E CB -0.322 29.417 29.700 0.066 0.000 0.957 142 E HN 0.498 nan 8.360 nan 0.000 0.540 143 N N -1.101 117.656 118.700 0.096 0.000 2.529 143 N HA -0.103 4.637 4.740 -0.000 0.000 0.231 143 N C 1.615 177.232 175.510 0.178 0.000 1.072 143 N CA -0.102 53.020 53.050 0.119 0.000 0.854 143 N CB -0.159 38.376 38.487 0.080 0.000 1.465 143 N HN 0.045 nan 8.380 nan 0.000 0.452 144 Q N 0.770 120.650 119.800 0.134 0.000 2.170 144 Q HA 0.095 4.435 4.340 -0.000 0.000 0.203 144 Q C 0.279 176.360 176.000 0.135 0.000 0.976 144 Q CA 0.991 56.873 55.803 0.131 0.000 0.858 144 Q CB 0.246 29.054 28.738 0.117 0.000 0.907 144 Q HN 0.466 nan 8.270 nan 0.000 0.433 145 I N 0.338 120.987 120.570 0.131 0.000 2.493 145 I HA 0.247 4.417 4.170 -0.000 0.000 0.279 145 I C -0.795 175.374 176.117 0.087 0.000 1.045 145 I CA -0.933 60.397 61.300 0.050 0.000 1.106 145 I CB 0.499 38.529 38.000 0.051 0.000 1.216 145 I HN -0.031 nan 8.210 nan 0.000 0.459 146 F N 6.114 126.088 119.950 0.040 0.000 2.635 146 F HA 1.039 5.566 4.527 -0.000 0.000 0.362 146 F C 0.363 176.171 175.800 0.013 0.000 1.182 146 F CA -0.746 57.264 58.000 0.016 0.000 1.119 146 F CB 0.011 39.010 39.000 -0.000 0.000 1.713 146 F HN 0.341 nan 8.300 nan 0.000 0.512 147 G N -0.984 108.010 108.800 0.322 0.000 2.704 147 G HA2 0.343 4.303 3.960 -0.000 0.000 0.293 147 G HA3 0.343 4.303 3.960 -0.000 0.000 0.293 147 G C -0.554 174.472 174.900 0.211 0.000 1.421 147 G CA -0.263 44.916 45.100 0.132 0.000 0.870 147 G HN 0.769 nan 8.290 nan 0.000 0.492 148 S N 0.067 115.828 115.700 0.102 0.000 2.559 148 S HA 0.089 4.559 4.470 -0.000 0.000 0.250 148 S C 2.140 176.739 174.600 -0.002 0.000 0.977 148 S CA 1.847 60.086 58.200 0.064 0.000 0.958 148 S CB -1.141 62.058 63.200 -0.002 0.000 0.751 148 S HN 2.101 nan 8.310 nan 0.000 0.534 149 G N 1.134 109.948 108.800 0.024 0.000 2.684 149 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.342 149 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.342 149 G C 0.538 175.386 174.900 -0.087 0.000 1.316 149 G CA 1.375 46.471 45.100 -0.006 0.000 0.994 149 G HN 1.111 nan 8.290 nan 0.000 0.541 150 T N -2.192 112.318 114.554 -0.073 0.000 3.393 150 T HA 0.377 4.727 4.350 -0.000 0.000 0.298 150 T C 1.097 175.753 174.700 -0.075 0.000 1.004 150 T CA 0.740 62.790 62.100 -0.082 0.000 0.956 150 T CB 0.556 69.421 68.868 -0.004 0.000 1.182 150 T HN 0.501 nan 8.240 nan 0.000 0.497 151 N N 1.603 120.252 118.700 -0.085 0.000 2.120 151 N HA -0.054 4.686 4.740 -0.000 0.000 0.188 151 N C 1.642 177.100 175.510 -0.086 0.000 1.024 151 N CA 1.158 54.170 53.050 -0.063 0.000 0.852 151 N CB -0.327 38.129 38.487 -0.052 0.000 1.003 151 N HN 0.428 nan 8.380 nan 0.000 0.424 152 L N 0.959 122.099 121.223 -0.138 0.000 1.994 152 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 152 L C 1.390 178.210 176.870 -0.083 0.000 1.071 152 L CA 1.938 56.701 54.840 -0.128 0.000 0.745 152 L CB -1.022 40.910 42.059 -0.212 0.000 0.892 152 L HN 0.178 nan 8.230 nan 0.000 0.431 153 D N -0.555 119.795 120.400 -0.085 0.000 2.133 153 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 153 D C 2.055 178.335 176.300 -0.033 0.000 0.997 153 D CA 1.803 55.796 54.000 -0.012 0.000 0.840 153 D CB -0.021 40.801 40.800 0.037 0.000 0.947 153 D HN 0.456 nan 8.370 nan 0.000 0.452 154 S N 0.834 116.502 115.700 -0.054 0.000 2.356 154 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 154 S C 2.245 176.787 174.600 -0.096 0.000 1.032 154 S CA 1.065 59.212 58.200 -0.089 0.000 1.005 154 S CB -0.226 62.924 63.200 -0.083 0.000 0.867 154 S HN 0.365 nan 8.310 nan 0.000 0.449 155 A N 1.512 124.289 122.820 -0.071 0.000 1.978 155 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 155 A C 2.135 179.720 177.584 0.001 0.000 1.170 155 A CA 1.475 53.481 52.037 -0.051 0.000 0.636 155 A CB -0.414 18.556 19.000 -0.049 0.000 0.810 155 A HN 0.411 nan 8.150 nan 0.000 0.448 156 R N -1.499 119.009 120.500 0.013 0.000 2.093 156 R HA 0.013 4.353 4.340 -0.000 0.000 0.224 156 R C 2.042 178.398 176.300 0.093 0.000 1.101 156 R CA 0.981 57.133 56.100 0.087 0.000 0.979 156 R CB -0.399 29.939 30.300 0.064 0.000 0.877 156 R HN 0.452 nan 8.270 nan 0.000 0.441 157 L N 1.397 122.615 121.223 -0.009 0.000 1.970 157 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 157 L C 1.960 178.771 176.870 -0.098 0.000 1.071 157 L CA 1.842 56.631 54.840 -0.084 0.000 0.751 157 L CB -0.504 41.420 42.059 -0.225 0.000 0.889 157 L HN 0.002 nan 8.230 nan 0.000 0.432 158 R N -1.601 118.823 120.500 -0.127 0.000 2.105 158 R HA -0.234 4.106 4.340 -0.000 0.000 0.239 158 R C 2.187 178.450 176.300 -0.062 0.000 1.135 158 R CA 1.763 57.778 56.100 -0.141 0.000 0.967 158 R CB -0.824 29.367 30.300 -0.181 0.000 0.861 158 R HN 0.397 nan 8.270 nan 0.000 0.442 159 F N 1.494 121.386 119.950 -0.097 0.000 2.051 159 F HA -0.152 4.375 4.527 -0.000 0.000 0.296 159 F C 1.824 177.601 175.800 -0.040 0.000 1.122 159 F CA 1.468 59.430 58.000 -0.064 0.000 1.201 159 F CB -0.425 38.549 39.000 -0.044 0.000 0.978 159 F HN -0.118 nan 8.300 nan 0.000 0.472 160 L N 0.130 121.137 121.223 -0.361 0.000 2.083 160 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 160 L C 2.449 179.168 176.870 -0.252 0.000 1.083 160 L CA 1.302 55.908 54.840 -0.390 0.000 0.752 160 L CB -0.631 41.387 42.059 -0.068 0.000 0.899 160 L HN 0.245 nan 8.230 nan 0.000 0.433 161 I N -0.440 120.041 120.570 -0.148 0.000 2.315 161 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 161 I C 2.820 178.808 176.117 -0.214 0.000 1.117 161 I CA 0.996 62.227 61.300 -0.115 0.000 1.404 161 I CB -0.658 37.302 38.000 -0.067 0.000 1.071 161 I HN 0.172 nan 8.210 nan 0.000 0.419 162 A N 0.683 123.350 122.820 -0.255 0.000 1.883 162 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 162 A C 2.372 179.817 177.584 -0.233 0.000 1.186 162 A CA 2.083 53.978 52.037 -0.236 0.000 0.624 162 A CB -0.828 18.062 19.000 -0.185 0.000 0.822 162 A HN 0.510 nan 8.150 nan 0.000 0.444 163 Q N -1.269 118.302 119.800 -0.382 0.000 2.170 163 Q HA -0.232 4.108 4.340 -0.000 0.000 0.203 163 Q C 2.339 178.262 176.000 -0.128 0.000 0.976 163 Q CA 1.652 57.271 55.803 -0.307 0.000 0.858 163 Q CB -0.127 28.270 28.738 -0.569 0.000 0.907 163 Q HN 0.731 nan 8.270 nan 0.000 0.433 164 Q N -0.274 119.449 119.800 -0.129 0.000 1.994 164 Q HA -0.127 4.213 4.340 -0.000 0.000 0.198 164 Q C 2.064 178.128 176.000 0.106 0.000 0.976 164 Q CA 2.187 57.976 55.803 -0.024 0.000 0.828 164 Q CB -0.218 28.493 28.738 -0.045 0.000 0.894 164 Q HN 0.601 nan 8.270 nan 0.000 0.432 165 T N -3.303 111.216 114.554 -0.059 0.000 2.985 165 T HA 0.131 4.481 4.350 -0.000 0.000 0.266 165 T C 1.267 175.772 174.700 -0.326 0.000 1.076 165 T CA 1.077 63.077 62.100 -0.167 0.000 1.135 165 T CB -0.110 68.467 68.868 -0.485 0.000 0.890 165 T HN 0.522 nan 8.240 nan 0.000 0.480 166 G N 0.504 109.194 108.800 -0.184 0.000 2.142 166 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.225 166 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.225 166 G C -0.135 174.682 174.900 -0.140 0.000 1.015 166 G CA -0.147 44.840 45.100 -0.189 0.000 0.716 166 G HN 0.750 nan 8.290 nan 0.000 0.508 167 V N 0.448 120.278 119.914 -0.139 0.000 2.667 167 V HA 0.505 4.625 4.120 -0.000 0.000 0.308 167 V C 0.720 176.762 176.094 -0.087 0.000 1.048 167 V CA -1.290 60.946 62.300 -0.106 0.000 0.928 167 V CB 1.915 33.630 31.823 -0.180 0.000 1.004 167 V HN 0.416 nan 8.190 nan 0.000 0.444 168 N N 1.856 120.526 118.700 -0.051 0.000 2.468 168 N HA -0.002 4.738 4.740 -0.000 0.000 0.265 168 N C 1.110 176.577 175.510 -0.072 0.000 1.199 168 N CA 0.193 53.219 53.050 -0.040 0.000 0.928 168 N CB 1.795 40.272 38.487 -0.016 0.000 1.059 168 N HN 0.629 nan 8.380 nan 0.000 0.467 169 V N 5.082 124.960 119.914 -0.060 0.000 2.546 169 V HA -0.206 3.914 4.120 -0.000 0.000 0.254 169 V C 1.900 177.913 176.094 -0.134 0.000 1.076 169 V CA 1.797 64.045 62.300 -0.087 0.000 1.087 169 V CB -0.366 31.458 31.823 0.001 0.000 0.674 169 V HN 0.675 nan 8.190 nan 0.000 0.470 170 K N 0.100 120.442 120.400 -0.096 0.000 2.515 170 K HA -0.057 4.263 4.320 -0.000 0.000 0.196 170 K C 1.329 177.833 176.600 -0.159 0.000 1.038 170 K CA 1.513 57.738 56.287 -0.104 0.000 0.967 170 K CB -0.255 32.221 32.500 -0.040 0.000 0.780 170 K HN 0.687 nan 8.250 nan 0.000 0.483 171 N N -0.112 118.476 118.700 -0.186 0.000 2.254 171 N HA 0.020 4.760 4.740 -0.000 0.000 0.190 171 N C -0.692 174.564 175.510 -0.425 0.000 1.107 171 N CA -0.258 52.694 53.050 -0.163 0.000 0.869 171 N CB 0.932 39.410 38.487 -0.014 0.000 0.983 171 N HN -0.157 nan 8.380 nan 0.000 0.487 172 V N 1.747 121.342 119.914 -0.531 0.000 2.465 172 V HA 0.140 4.260 4.120 -0.000 0.000 0.279 172 V C -0.041 175.586 176.094 -0.779 0.000 1.045 172 V CA -0.356 61.653 62.300 -0.484 0.000 0.938 172 V CB 0.935 32.572 31.823 -0.310 0.000 0.986 172 V HN 0.338 nan 8.190 nan 0.000 0.467 173 H N 3.164 122.132 119.070 -0.170 0.000 2.551 173 H HA 0.551 5.107 4.556 -0.000 0.000 0.238 173 H C 0.310 175.429 175.328 -0.348 0.000 1.345 173 H CA -0.188 55.697 56.048 -0.273 0.000 1.105 173 H CB 0.809 30.481 29.762 -0.150 0.000 1.805 173 H HN 0.721 nan 8.280 nan 0.000 0.553 174 A N 0.963 123.597 122.820 -0.310 0.000 2.322 174 A HA 0.542 4.862 4.320 -0.000 0.000 0.269 174 A C -0.901 176.403 177.584 -0.465 0.000 1.094 174 A CA -0.106 51.747 52.037 -0.306 0.000 0.807 174 A CB 0.662 19.430 19.000 -0.387 0.000 1.047 174 A HN 0.365 nan 8.150 nan 0.000 0.487 175 Y N -0.744 119.438 120.300 -0.197 0.000 2.686 175 Y HA 0.724 5.274 4.550 -0.000 0.000 0.330 175 Y C -0.030 175.749 175.900 -0.201 0.000 1.082 175 Y CA -0.715 57.290 58.100 -0.157 0.000 1.158 175 Y CB 1.888 40.294 38.460 -0.091 0.000 1.333 175 Y HN 0.461 nan 8.280 nan 0.000 0.519 176 I N 1.290 121.903 120.570 0.072 0.000 2.571 176 I HA 0.535 4.705 4.170 -0.000 0.000 0.286 176 I C -1.000 175.133 176.117 0.027 0.000 1.134 176 I CA -0.489 60.816 61.300 0.008 0.000 1.052 176 I CB 1.377 39.373 38.000 -0.007 0.000 1.237 176 I HN 0.702 nan 8.210 nan 0.000 0.435 177 A N 4.324 127.148 122.820 0.007 0.000 2.288 177 A HA 1.008 5.328 4.320 -0.000 0.000 0.328 177 A C 0.383 177.960 177.584 -0.011 0.000 1.123 177 A CA 0.212 52.232 52.037 -0.029 0.000 0.861 177 A CB 1.192 20.160 19.000 -0.054 0.000 1.272 177 A HN 1.158 nan 8.150 nan 0.000 0.490 178 G N -0.479 108.297 108.800 -0.039 0.000 2.466 178 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 178 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 178 G C -0.043 174.868 174.900 0.018 0.000 1.237 178 G CA 0.081 45.176 45.100 -0.008 0.000 0.954 178 G HN 1.135 nan 8.290 nan 0.000 0.580 179 E N 0.533 120.755 120.200 0.036 0.000 2.366 179 E HA 0.213 4.563 4.350 -0.000 0.000 0.266 179 E C 0.039 176.692 176.600 0.088 0.000 1.015 179 E CA -0.339 56.091 56.400 0.050 0.000 0.906 179 E CB 0.256 29.978 29.700 0.036 0.000 0.979 179 E HN 0.625 nan 8.360 nan 0.000 0.443 180 H N 4.216 123.283 119.070 -0.004 0.000 3.460 180 H HA 0.309 4.865 4.556 -0.000 0.000 0.238 180 H C -0.237 175.083 175.328 -0.014 0.000 1.752 180 H CA 0.767 56.808 56.048 -0.012 0.000 1.503 180 H CB -0.507 29.245 29.762 -0.016 0.000 1.830 180 H HN 0.598 nan 8.280 nan 0.000 0.614 181 G N 1.969 110.698 108.800 -0.117 0.000 2.588 181 G HA2 0.005 3.965 3.960 -0.000 0.000 0.281 181 G HA3 0.005 3.965 3.960 -0.000 0.000 0.281 181 G C -0.071 174.804 174.900 -0.042 0.000 1.223 181 G CA -0.389 44.619 45.100 -0.154 0.000 0.871 181 G HN 0.301 nan 8.290 nan 0.000 0.492 182 D N 0.327 120.737 120.400 0.015 0.000 2.350 182 D HA 0.039 4.679 4.640 -0.000 0.000 0.216 182 D C 2.061 178.415 176.300 0.089 0.000 0.968 182 D CA 1.519 55.562 54.000 0.072 0.000 0.894 182 D CB 0.179 41.047 40.800 0.113 0.000 0.909 182 D HN 0.350 nan 8.370 nan 0.000 0.520 183 S N -0.455 115.292 115.700 0.077 0.000 2.562 183 S HA 0.222 4.692 4.470 -0.000 0.000 0.246 183 S C 0.149 174.805 174.600 0.093 0.000 1.056 183 S CA -0.745 57.509 58.200 0.091 0.000 1.042 183 S CB -0.131 63.110 63.200 0.069 0.000 0.822 183 S HN 0.006 nan 8.310 nan 0.000 0.465 184 E N 0.995 121.260 120.200 0.109 0.000 2.390 184 E HA 0.355 4.705 4.350 -0.000 0.000 0.261 184 E C -0.789 175.870 176.600 0.099 0.000 1.076 184 E CA -0.453 56.006 56.400 0.097 0.000 0.905 184 E CB 0.824 30.588 29.700 0.107 0.000 0.984 184 E HN 0.198 nan 8.360 nan 0.000 0.427 185 V N 3.648 123.595 119.914 0.056 0.000 2.293 185 V HA 0.254 4.374 4.120 -0.000 0.000 0.275 185 V C -2.352 173.738 176.094 -0.008 0.000 1.021 185 V CA -1.966 60.351 62.300 0.028 0.000 0.815 185 V CB 0.970 32.810 31.823 0.029 0.000 1.025 185 V HN 0.536 nan 8.190 nan 0.000 0.448 186 P HA 0.304 nan 4.420 nan 0.000 0.279 186 P C -0.010 177.131 177.300 -0.266 0.000 1.318 186 P CA -0.127 62.833 63.100 -0.232 0.000 0.819 186 P CB 0.442 31.986 31.700 -0.261 0.000 0.927 187 L N 3.089 124.201 121.223 -0.185 0.000 2.533 187 L HA 0.165 4.505 4.340 -0.000 0.000 0.239 187 L C 0.707 177.571 176.870 -0.009 0.000 1.376 187 L CA -0.225 54.596 54.840 -0.031 0.000 1.240 187 L CB -0.669 41.408 42.059 0.030 0.000 1.487 187 L HN 0.463 nan 8.230 nan 0.000 0.419 188 W N 0.515 121.842 121.300 0.044 0.000 2.387 188 W HA -0.211 4.449 4.660 -0.000 0.000 0.272 188 W C 2.257 178.809 176.519 0.054 0.000 1.224 188 W CA 0.958 58.328 57.345 0.042 0.000 1.210 188 W CB -0.068 29.405 29.460 0.022 0.000 1.125 188 W HN 0.516 nan 8.180 nan 0.000 0.572 189 E N 0.783 121.133 120.200 0.249 0.000 2.055 189 E HA -0.296 4.054 4.350 -0.000 0.000 0.209 189 E C 1.966 178.658 176.600 0.154 0.000 1.036 189 E CA 2.678 59.178 56.400 0.167 0.000 0.849 189 E CB -0.422 29.346 29.700 0.114 0.000 0.767 189 E HN 0.217 nan 8.360 nan 0.000 0.461 190 S N -0.208 115.577 115.700 0.142 0.000 2.593 190 S HA 0.323 4.793 4.470 -0.000 0.000 0.217 190 S C 0.509 175.208 174.600 0.166 0.000 0.966 190 S CA 0.076 58.362 58.200 0.145 0.000 0.914 190 S CB 0.548 63.835 63.200 0.144 0.000 0.776 190 S HN 0.454 nan 8.310 nan 0.000 0.523 191 A N 2.655 125.570 122.820 0.158 0.000 2.438 191 A HA 0.520 4.840 4.320 -0.000 0.000 0.280 191 A C 0.588 178.262 177.584 0.151 0.000 1.160 191 A CA -0.330 51.779 52.037 0.120 0.000 0.821 191 A CB -0.271 18.782 19.000 0.088 0.000 1.101 191 A HN 0.439 nan 8.150 nan 0.000 0.515 192 T N 0.183 114.830 114.554 0.156 0.000 2.907 192 T HA 0.722 5.072 4.350 -0.000 0.000 0.292 192 T C -0.400 174.422 174.700 0.204 0.000 1.043 192 T CA -0.504 61.713 62.100 0.194 0.000 1.003 192 T CB 1.413 70.385 68.868 0.173 0.000 1.084 192 T HN 0.409 nan 8.240 nan 0.000 0.483 193 I N 1.512 122.218 120.570 0.227 0.000 2.563 193 I HA 0.519 4.689 4.170 -0.000 0.000 0.276 193 I C 0.879 177.224 176.117 0.380 0.000 1.074 193 I CA -0.659 60.761 61.300 0.200 0.000 1.124 193 I CB 0.992 38.871 38.000 -0.203 0.000 1.225 193 I HN 1.155 nan 8.210 nan 0.000 0.482 194 G N 3.790 112.742 108.800 0.254 0.000 2.289 194 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.280 194 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.280 194 G C 0.981 175.969 174.900 0.146 0.000 1.089 194 G CA 0.342 45.553 45.100 0.186 0.000 0.939 194 G HN 1.333 nan 8.290 nan 0.000 0.499 195 G N -2.249 106.625 108.800 0.124 0.000 2.507 195 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.240 195 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.240 195 G C 0.903 175.876 174.900 0.121 0.000 1.119 195 G CA 0.811 45.966 45.100 0.092 0.000 0.664 195 G HN 1.951 nan 8.290 nan 0.000 0.516 196 V N 3.118 123.125 119.914 0.156 0.000 2.416 196 V HA 0.321 4.441 4.120 -0.000 0.000 0.267 196 V C -1.357 174.899 176.094 0.269 0.000 1.007 196 V CA -0.583 61.811 62.300 0.157 0.000 1.102 196 V CB 0.099 31.966 31.823 0.073 0.000 1.035 196 V HN 0.270 nan 8.190 nan 0.000 0.473 197 P HA 0.115 nan 4.420 nan 0.000 0.269 197 P C 0.851 178.314 177.300 0.273 0.000 1.209 197 P CA -0.342 62.885 63.100 0.211 0.000 0.776 197 P CB 0.566 32.355 31.700 0.149 0.000 0.876 198 M N 3.115 122.875 119.600 0.266 0.000 2.226 198 M HA -0.267 4.213 4.480 -0.000 0.000 0.257 198 M C 1.910 178.362 176.300 0.253 0.000 1.070 198 M CA 2.549 58.013 55.300 0.274 0.000 1.087 198 M CB -1.593 31.192 32.600 0.310 0.000 1.278 198 M HN 0.437 nan 8.290 nan 0.000 0.426 199 S N -0.788 115.020 115.700 0.180 0.000 2.400 199 S HA -0.200 4.269 4.470 -0.000 0.000 0.234 199 S C 1.301 175.973 174.600 0.120 0.000 1.049 199 S CA 1.778 60.045 58.200 0.112 0.000 1.039 199 S CB -0.977 62.272 63.200 0.081 0.000 0.856 199 S HN 0.599 nan 8.310 nan 0.000 0.465 200 D N -0.091 120.394 120.400 0.143 0.000 2.460 200 D HA 0.069 4.709 4.640 -0.000 0.000 0.229 200 D C -0.394 175.966 176.300 0.100 0.000 1.170 200 D CA -0.232 53.825 54.000 0.095 0.000 0.827 200 D CB -0.012 40.826 40.800 0.063 0.000 0.973 200 D HN 0.533 nan 8.370 nan 0.000 0.496 201 W N 2.275 123.587 121.300 0.021 0.000 2.303 201 W HA 0.051 4.711 4.660 -0.000 0.000 0.318 201 W C -0.417 176.107 176.519 0.009 0.000 1.362 201 W CA 0.170 57.527 57.345 0.019 0.000 1.234 201 W CB 0.824 30.299 29.460 0.026 0.000 1.248 201 W HN -0.230 nan 8.180 nan 0.000 0.546 202 T N 9.362 123.472 114.554 -0.739 0.000 2.723 202 T HA 0.149 4.499 4.350 -0.000 0.000 0.297 202 T C -2.113 172.308 174.700 -0.464 0.000 0.925 202 T CA -0.946 60.868 62.100 -0.476 0.000 1.030 202 T CB 0.741 69.362 68.868 -0.412 0.000 0.905 202 T HN 0.191 nan 8.240 nan 0.000 0.502 203 P HA 0.134 nan 4.420 nan 0.000 0.268 203 P C 0.073 177.444 177.300 0.118 0.000 1.205 203 P CA -0.753 62.473 63.100 0.211 0.000 0.771 203 P CB 0.495 32.321 31.700 0.210 0.000 0.858 204 L N 6.007 127.328 121.223 0.163 0.000 2.514 204 L HA 0.157 4.497 4.340 -0.000 0.000 0.280 204 L C -2.025 174.918 176.870 0.122 0.000 1.223 204 L CA -1.217 53.661 54.840 0.063 0.000 0.864 204 L CB -0.810 41.181 42.059 -0.113 0.000 1.118 204 L HN 0.300 nan 8.230 nan 0.000 0.494 205 P HA 0.097 nan 4.420 nan 0.000 0.261 205 P C 0.565 177.963 177.300 0.164 0.000 1.173 205 P CA 1.101 64.258 63.100 0.095 0.000 0.760 205 P CB 0.371 32.105 31.700 0.057 0.000 0.783 206 G N 0.956 109.838 108.800 0.137 0.000 2.157 206 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.248 206 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.248 206 G C 0.064 175.009 174.900 0.075 0.000 0.979 206 G CA -0.245 44.922 45.100 0.112 0.000 0.650 206 G HN 0.733 nan 8.290 nan 0.000 0.529 207 H N 0.029 119.124 119.070 0.043 0.000 2.797 207 H HA 0.488 5.044 4.556 -0.000 0.000 0.372 207 H C -0.839 174.519 175.328 0.051 0.000 1.168 207 H CA -0.593 55.484 56.048 0.049 0.000 1.163 207 H CB 1.925 31.733 29.762 0.077 0.000 1.778 207 H HN 0.252 nan 8.280 nan 0.000 0.551 208 D N 1.748 122.227 120.400 0.132 0.000 2.385 208 D HA 0.245 4.885 4.640 -0.000 0.000 0.254 208 D C -2.198 174.178 176.300 0.127 0.000 1.053 208 D CA -1.251 52.803 54.000 0.092 0.000 0.992 208 D CB 0.922 41.744 40.800 0.037 0.000 1.145 208 D HN 0.222 nan 8.370 nan 0.000 0.523 209 P HA 0.173 nan 4.420 nan 0.000 0.281 209 P C -0.781 176.568 177.300 0.082 0.000 1.249 209 P CA -0.659 62.512 63.100 0.119 0.000 0.810 209 P CB 0.768 32.515 31.700 0.078 0.000 1.008 210 L N 3.001 124.285 121.223 0.101 0.000 2.399 210 L HA 0.191 4.531 4.340 -0.000 0.000 0.257 210 L C -0.283 176.565 176.870 -0.036 0.000 1.236 210 L CA -0.212 54.634 54.840 0.011 0.000 1.144 210 L CB -1.772 40.291 42.059 0.005 0.000 1.379 210 L HN 0.280 nan 8.230 nan 0.000 0.414 211 D N 1.182 121.553 120.400 -0.047 0.000 2.383 211 D HA 0.373 5.013 4.640 -0.000 0.000 0.248 211 D C 1.336 177.552 176.300 -0.141 0.000 1.170 211 D CA 0.052 54.011 54.000 -0.068 0.000 0.977 211 D CB 0.851 41.627 40.800 -0.039 0.000 1.120 211 D HN 0.276 nan 8.370 nan 0.000 0.481 212 A N 0.820 123.554 122.820 -0.143 0.000 1.917 212 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 212 A C 1.646 179.137 177.584 -0.156 0.000 1.182 212 A CA 2.006 53.928 52.037 -0.192 0.000 0.633 212 A CB -0.886 18.035 19.000 -0.131 0.000 0.819 212 A HN 0.678 nan 8.150 nan 0.000 0.448 213 D N -0.492 119.852 120.400 -0.093 0.000 2.156 213 D HA -0.219 4.421 4.640 -0.000 0.000 0.190 213 D C 1.875 178.133 176.300 -0.070 0.000 0.998 213 D CA 2.000 55.964 54.000 -0.061 0.000 0.842 213 D CB -0.416 40.361 40.800 -0.039 0.000 0.974 213 D HN 0.549 nan 8.370 nan 0.000 0.447 214 K N 0.628 120.982 120.400 -0.077 0.000 2.152 214 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 214 K C 2.138 178.666 176.600 -0.120 0.000 1.048 214 K CA 1.007 57.250 56.287 -0.073 0.000 0.933 214 K CB 0.085 32.549 32.500 -0.060 0.000 0.721 214 K HN -0.054 nan 8.250 nan 0.000 0.447 215 R N 0.547 120.903 120.500 -0.240 0.000 2.061 215 R HA -0.151 4.189 4.340 -0.000 0.000 0.230 215 R C 2.288 178.399 176.300 -0.314 0.000 1.140 215 R CA 1.846 57.642 56.100 -0.506 0.000 0.940 215 R CB -0.363 29.454 30.300 -0.804 0.000 0.839 215 R HN 0.337 nan 8.270 nan 0.000 0.429 216 E N 0.931 121.029 120.200 -0.171 0.000 2.085 216 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 216 E C 1.665 178.359 176.600 0.157 0.000 0.994 216 E CA 1.420 57.881 56.400 0.102 0.000 0.801 216 E CB -0.178 29.569 29.700 0.078 0.000 0.743 216 E HN 0.346 nan 8.360 nan 0.000 0.453 217 E N 0.644 120.873 120.200 0.048 0.000 2.058 217 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 217 E C 2.442 179.075 176.600 0.056 0.000 0.997 217 E CA 1.268 57.689 56.400 0.035 0.000 0.801 217 E CB -0.296 29.409 29.700 0.007 0.000 0.746 217 E HN 0.403 nan 8.360 nan 0.000 0.450 218 I N 0.554 121.172 120.570 0.079 0.000 2.208 218 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 218 I C 2.600 178.864 176.117 0.246 0.000 1.097 218 I CA 1.746 63.137 61.300 0.152 0.000 1.363 218 I CB -0.369 37.749 38.000 0.197 0.000 1.051 218 I HN 0.270 nan 8.210 nan 0.000 0.413 219 H N 0.324 119.553 119.070 0.266 0.000 2.491 219 H HA -0.134 4.422 4.556 -0.000 0.000 0.290 219 H C 2.064 177.494 175.328 0.169 0.000 1.050 219 H CA 1.251 57.477 56.048 0.297 0.000 1.309 219 H CB 0.082 30.078 29.762 0.391 0.000 1.392 219 H HN 0.267 nan 8.280 nan 0.000 0.554 220 Q N 0.915 120.585 119.800 -0.217 0.000 1.994 220 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 220 Q C 2.235 178.177 176.000 -0.097 0.000 0.976 220 Q CA 1.586 57.242 55.803 -0.245 0.000 0.828 220 Q CB -0.242 28.439 28.738 -0.095 0.000 0.894 220 Q HN 0.703 nan 8.270 nan 0.000 0.432 221 E N 0.088 120.281 120.200 -0.012 0.000 2.130 221 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 221 E C 2.110 178.729 176.600 0.032 0.000 0.998 221 E CA 1.315 57.731 56.400 0.027 0.000 0.806 221 E CB -0.012 29.721 29.700 0.054 0.000 0.738 221 E HN 0.052 nan 8.360 nan 0.000 0.459 222 V N 1.972 121.910 119.914 0.041 0.000 2.295 222 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 222 V C 2.282 178.388 176.094 0.019 0.000 1.049 222 V CA 2.368 64.701 62.300 0.054 0.000 1.024 222 V CB -0.527 31.352 31.823 0.093 0.000 0.648 222 V HN 0.365 nan 8.190 nan 0.000 0.447 223 K N -0.211 120.181 120.400 -0.013 0.000 2.228 223 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 223 K C 1.681 178.243 176.600 -0.064 0.000 1.051 223 K CA 1.421 57.691 56.287 -0.028 0.000 0.960 223 K CB -0.284 32.203 32.500 -0.022 0.000 0.743 223 K HN 0.301 nan 8.250 nan 0.000 0.458 224 N N 0.804 119.496 118.700 -0.013 0.000 2.412 224 N HA 0.102 4.842 4.740 -0.000 0.000 0.184 224 N C 1.435 176.941 175.510 -0.006 0.000 1.101 224 N CA 0.631 53.711 53.050 0.049 0.000 0.881 224 N CB 0.289 38.834 38.487 0.097 0.000 0.969 224 N HN 0.364 nan 8.380 nan 0.000 0.459 225 A N 1.475 124.277 122.820 -0.031 0.000 1.869 225 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 225 A C 2.391 179.942 177.584 -0.054 0.000 1.203 225 A CA 2.306 54.333 52.037 -0.017 0.000 0.638 225 A CB -1.059 17.940 19.000 -0.001 0.000 0.831 225 A HN 0.315 nan 8.150 nan 0.000 0.450 226 A N -1.466 121.262 122.820 -0.153 0.000 1.892 226 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 226 A C 2.108 179.620 177.584 -0.119 0.000 1.188 226 A CA 1.969 53.891 52.037 -0.191 0.000 0.631 226 A CB -0.945 17.849 19.000 -0.343 0.000 0.822 226 A HN 0.644 nan 8.150 nan 0.000 0.447 227 Y N -0.311 119.984 120.300 -0.008 0.000 2.242 227 Y HA -0.113 4.437 4.550 -0.000 0.000 0.291 227 Y C 2.323 178.220 175.900 -0.006 0.000 1.137 227 Y CA 1.373 59.467 58.100 -0.011 0.000 1.181 227 Y CB -0.612 37.840 38.460 -0.012 0.000 0.989 227 Y HN 0.343 nan 8.280 nan 0.000 0.527 228 K N 0.263 120.748 120.400 0.142 0.000 2.211 228 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 228 K C 1.746 178.379 176.600 0.054 0.000 1.050 228 K CA 1.183 57.520 56.287 0.084 0.000 0.945 228 K CB -0.301 32.238 32.500 0.065 0.000 0.732 228 K HN 0.267 nan 8.250 nan 0.000 0.451 229 I N 0.316 120.907 120.570 0.036 0.000 2.400 229 I HA -0.179 3.990 4.170 -0.000 0.000 0.248 229 I C 1.875 178.001 176.117 0.014 0.000 1.109 229 I CA 0.751 62.059 61.300 0.014 0.000 1.425 229 I CB -0.012 37.983 38.000 -0.009 0.000 1.094 229 I HN 0.094 nan 8.210 nan 0.000 0.425 230 I N 1.074 121.661 120.570 0.028 0.000 2.264 230 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 230 I C 1.833 177.969 176.117 0.031 0.000 1.111 230 I CA 1.129 62.447 61.300 0.030 0.000 1.382 230 I CB -0.582 37.453 38.000 0.060 0.000 1.060 230 I HN 0.309 nan 8.210 nan 0.000 0.418 231 N N 0.983 119.709 118.700 0.044 0.000 2.443 231 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 231 N C 1.694 177.215 175.510 0.018 0.000 1.037 231 N CA 1.444 54.512 53.050 0.030 0.000 0.896 231 N CB -0.313 38.194 38.487 0.034 0.000 0.959 231 N HN 0.470 nan 8.380 nan 0.000 0.442 232 G N -0.020 108.790 108.800 0.016 0.000 2.848 232 G HA2 0.007 3.967 3.960 -0.000 0.000 0.213 232 G HA3 0.007 3.967 3.960 -0.000 0.000 0.213 232 G C 0.857 175.759 174.900 0.003 0.000 1.101 232 G CA -0.024 45.083 45.100 0.011 0.000 0.778 232 G HN 0.418 nan 8.290 nan 0.000 0.536 233 K N -1.381 119.016 120.400 -0.006 0.000 2.614 233 K HA 0.347 4.667 4.320 -0.000 0.000 0.190 233 K C 1.256 177.838 176.600 -0.029 0.000 1.255 233 K CA 0.588 56.863 56.287 -0.020 0.000 1.099 233 K CB 0.278 32.759 32.500 -0.030 0.000 1.023 233 K HN 0.523 nan 8.250 nan 0.000 0.576 234 G N 0.778 109.568 108.800 -0.017 0.000 2.353 234 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.258 234 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.258 234 G C 0.275 175.160 174.900 -0.025 0.000 1.013 234 G CA 0.442 45.532 45.100 -0.016 0.000 0.622 234 G HN 0.969 nan 8.290 nan 0.000 0.535 235 A N -1.540 121.253 122.820 -0.045 0.000 2.599 235 A HA 0.967 5.287 4.320 -0.000 0.000 0.290 235 A C -0.219 177.311 177.584 -0.090 0.000 1.101 235 A CA 0.730 52.730 52.037 -0.063 0.000 0.674 235 A CB 1.073 20.026 19.000 -0.078 0.000 1.277 235 A HN 1.851 nan 8.150 nan 0.000 0.419 236 T N -0.702 113.798 114.554 -0.091 0.000 2.848 236 T HA 0.650 5.000 4.350 -0.000 0.000 0.285 236 T C -0.191 174.433 174.700 -0.127 0.000 0.995 236 T CA -0.201 61.837 62.100 -0.104 0.000 0.970 236 T CB 1.455 70.289 68.868 -0.056 0.000 0.976 236 T HN 1.186 nan 8.240 nan 0.000 0.441 237 N N 0.885 119.467 118.700 -0.196 0.000 1.963 237 N HA -0.025 4.715 4.740 -0.000 0.000 0.244 237 N C 0.327 175.779 175.510 -0.098 0.000 1.288 237 N CA -0.124 52.817 53.050 -0.182 0.000 0.800 237 N CB -0.344 37.989 38.487 -0.257 0.000 1.293 237 N HN 0.474 nan 8.380 nan 0.000 0.483 238 Y N 2.318 122.612 120.300 -0.009 0.000 2.084 238 Y HA 0.289 4.839 4.550 0.000 0.000 0.279 238 Y C 2.953 178.840 175.900 -0.022 0.000 1.119 238 Y CA 1.591 59.687 58.100 -0.006 0.000 1.101 238 Y CB -1.105 37.345 38.460 -0.017 0.000 0.989 238 Y HN 0.231 nan 8.280 nan 0.000 0.484 239 A N 0.071 122.973 122.820 0.138 0.000 1.917 239 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 239 A C 2.253 179.845 177.584 0.013 0.000 1.182 239 A CA 2.156 54.215 52.037 0.037 0.000 0.633 239 A CB -1.279 17.719 19.000 -0.004 0.000 0.819 239 A HN 0.502 nan 8.150 nan 0.000 0.448 240 I N -0.267 120.307 120.570 0.006 0.000 2.546 240 I HA 0.031 4.201 4.170 -0.000 0.000 0.255 240 I C 2.068 178.183 176.117 -0.002 0.000 1.163 240 I CA 1.524 62.813 61.300 -0.018 0.000 1.457 240 I CB -0.665 37.320 38.000 -0.025 0.000 1.092 240 I HN 0.131 nan 8.210 nan 0.000 0.434 241 G N 0.721 109.540 108.800 0.032 0.000 2.402 241 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 241 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 241 G C 1.470 176.385 174.900 0.025 0.000 1.162 241 G CA 0.919 46.046 45.100 0.045 0.000 0.777 241 G HN 0.306 nan 8.290 nan 0.000 0.539 242 M N 1.179 120.794 119.600 0.025 0.000 2.086 242 M HA -0.030 4.450 4.480 -0.000 0.000 0.261 242 M C 2.789 179.077 176.300 -0.019 0.000 1.067 242 M CA 1.502 56.800 55.300 -0.004 0.000 1.116 242 M CB -1.347 31.248 32.600 -0.008 0.000 1.348 242 M HN 0.346 nan 8.290 nan 0.000 0.407 243 S N 0.266 115.952 115.700 -0.024 0.000 2.383 243 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 243 S C 1.982 176.566 174.600 -0.027 0.000 1.030 243 S CA 1.674 59.853 58.200 -0.035 0.000 1.002 243 S CB -0.512 62.656 63.200 -0.054 0.000 0.829 243 S HN 0.576 nan 8.310 nan 0.000 0.467 244 G N 0.547 109.334 108.800 -0.021 0.000 2.394 244 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.215 244 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.215 244 G C 1.475 176.364 174.900 -0.018 0.000 1.165 244 G CA 0.857 45.949 45.100 -0.013 0.000 0.784 244 G HN 0.453 nan 8.290 nan 0.000 0.535 245 V N 1.330 121.228 119.914 -0.027 0.000 2.392 245 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 245 V C 2.492 178.558 176.094 -0.047 0.000 1.059 245 V CA 2.334 64.608 62.300 -0.043 0.000 1.051 245 V CB -0.372 31.422 31.823 -0.047 0.000 0.658 245 V HN 0.431 nan 8.190 nan 0.000 0.455 246 D N 0.295 120.674 120.400 -0.035 0.000 2.092 246 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 246 D C 1.929 178.211 176.300 -0.030 0.000 0.994 246 D CA 1.842 55.822 54.000 -0.033 0.000 0.828 246 D CB -0.204 40.579 40.800 -0.029 0.000 0.963 246 D HN 0.452 nan 8.370 nan 0.000 0.450 247 I N 0.188 120.751 120.570 -0.011 0.000 2.286 247 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 247 I C 2.428 178.558 176.117 0.022 0.000 1.115 247 I CA 0.609 61.921 61.300 0.019 0.000 1.392 247 I CB -0.306 37.745 38.000 0.084 0.000 1.065 247 I HN 0.119 nan 8.210 nan 0.000 0.418 248 I N 0.503 121.068 120.570 -0.008 0.000 2.208 248 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 248 I C 2.760 178.813 176.117 -0.107 0.000 1.097 248 I CA 1.391 62.665 61.300 -0.042 0.000 1.363 248 I CB -0.435 37.525 38.000 -0.067 0.000 1.051 248 I HN 0.326 nan 8.210 nan 0.000 0.413 249 E N 1.323 121.437 120.200 -0.143 0.000 2.031 249 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 249 E C 2.294 178.806 176.600 -0.146 0.000 0.994 249 E CA 1.629 57.881 56.400 -0.245 0.000 0.800 249 E CB -0.086 29.521 29.700 -0.155 0.000 0.752 249 E HN 0.444 nan 8.360 nan 0.000 0.447 250 A N 0.782 123.563 122.820 -0.065 0.000 1.903 250 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 250 A C 2.565 180.135 177.584 -0.023 0.000 1.191 250 A CA 2.082 54.099 52.037 -0.033 0.000 0.638 250 A CB -0.878 18.098 19.000 -0.040 0.000 0.823 250 A HN 0.222 nan 8.150 nan 0.000 0.451 251 V N -0.241 119.667 119.914 -0.010 0.000 2.239 251 V HA -0.197 3.923 4.120 -0.000 0.000 0.242 251 V C 2.549 178.641 176.094 -0.004 0.000 1.038 251 V CA 1.844 64.156 62.300 0.021 0.000 1.002 251 V CB -0.702 31.181 31.823 0.099 0.000 0.641 251 V HN 0.579 nan 8.190 nan 0.000 0.449 252 L N -0.515 120.673 121.223 -0.058 0.000 2.127 252 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 252 L C 1.790 178.683 176.870 0.039 0.000 1.089 252 L CA 1.621 56.425 54.840 -0.059 0.000 0.757 252 L CB -0.601 41.377 42.059 -0.136 0.000 0.899 252 L HN 0.501 nan 8.230 nan 0.000 0.434 253 H N -1.127 117.941 119.070 -0.003 0.000 2.568 253 H HA 0.020 4.576 4.556 0.000 0.000 0.302 253 H C -0.119 175.206 175.328 -0.004 0.000 1.065 253 H CA -0.585 55.459 56.048 -0.006 0.000 1.140 253 H CB 0.138 29.896 29.762 -0.007 0.000 1.474 253 H HN 0.095 nan 8.280 nan 0.000 0.545 254 D N 0.986 121.445 120.400 0.100 0.000 2.751 254 D HA -0.175 4.465 4.640 -0.000 0.000 0.233 254 D C 1.549 177.875 176.300 0.043 0.000 1.149 254 D CA 1.254 55.287 54.000 0.055 0.000 0.682 254 D CB -0.911 39.916 40.800 0.046 0.000 1.068 254 D HN 0.638 nan 8.370 nan 0.000 0.429 255 T N -3.681 110.898 114.554 0.043 0.000 2.857 255 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 255 T C 1.166 175.875 174.700 0.015 0.000 1.048 255 T CA 0.891 63.012 62.100 0.035 0.000 1.139 255 T CB -0.009 68.879 68.868 0.033 0.000 0.874 255 T HN 0.356 nan 8.240 nan 0.000 0.455 256 N N 1.265 119.966 118.700 0.002 0.000 2.747 256 N HA -0.141 4.599 4.740 -0.000 0.000 0.249 256 N C -0.255 175.251 175.510 -0.007 0.000 1.107 256 N CA 0.435 53.481 53.050 -0.007 0.000 0.707 256 N CB -0.820 37.666 38.487 -0.001 0.000 1.054 256 N HN 0.604 nan 8.380 nan 0.000 0.555 257 R N 0.246 120.740 120.500 -0.009 0.000 2.528 257 R HA 0.546 4.886 4.340 -0.000 0.000 0.271 257 R C 0.583 176.873 176.300 -0.017 0.000 1.056 257 R CA -0.356 55.741 56.100 -0.004 0.000 1.117 257 R CB 0.760 31.060 30.300 0.001 0.000 1.085 257 R HN 0.136 nan 8.270 nan 0.000 0.530 258 I N 3.136 123.708 120.570 0.004 0.000 2.354 258 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 258 I C -0.983 175.151 176.117 0.030 0.000 0.989 258 I CA -0.774 60.528 61.300 0.004 0.000 1.188 258 I CB 1.110 39.127 38.000 0.029 0.000 1.342 258 I HN 0.186 nan 8.210 nan 0.000 0.457 259 L N 6.982 128.199 121.223 -0.009 0.000 2.393 259 L HA 0.563 4.903 4.340 -0.000 0.000 0.260 259 L C -2.658 174.204 176.870 -0.013 0.000 1.002 259 L CA -1.746 53.105 54.840 0.018 0.000 0.818 259 L CB 1.617 43.659 42.059 -0.028 0.000 1.369 259 L HN 0.300 nan 8.230 nan 0.000 0.412 260 P HA 0.199 nan 4.420 nan 0.000 0.273 260 P C -0.647 176.622 177.300 -0.051 0.000 1.319 260 P CA -0.051 63.038 63.100 -0.018 0.000 0.885 260 P CB 0.459 32.192 31.700 0.053 0.000 1.015 261 V N 1.164 121.023 119.914 -0.091 0.000 3.165 261 V HA 0.832 4.952 4.120 -0.000 0.000 0.307 261 V C -0.473 175.599 176.094 -0.037 0.000 1.281 261 V CA -1.129 61.140 62.300 -0.052 0.000 1.056 261 V CB 1.904 33.691 31.823 -0.062 0.000 1.178 261 V HN 0.324 nan 8.190 nan 0.000 0.475 262 S N 1.030 116.763 115.700 0.055 0.000 2.449 262 S HA 0.889 5.359 4.470 -0.000 0.000 0.310 262 S C -0.317 174.352 174.600 0.116 0.000 1.096 262 S CA 0.037 58.268 58.200 0.052 0.000 1.095 262 S CB 0.787 64.024 63.200 0.063 0.000 1.007 262 S HN 1.819 nan 8.310 nan 0.000 0.474 263 S N 1.630 117.363 115.700 0.055 0.000 2.671 263 S HA 0.692 5.162 4.470 -0.000 0.000 0.277 263 S C -0.663 173.968 174.600 0.052 0.000 1.165 263 S CA -1.053 57.201 58.200 0.089 0.000 0.822 263 S CB 0.930 64.171 63.200 0.068 0.000 1.150 263 S HN 0.690 nan 8.310 nan 0.000 0.479 264 M N 2.455 122.099 119.600 0.072 0.000 2.455 264 M HA 0.359 4.839 4.480 -0.000 0.000 0.331 264 M C -0.923 175.407 176.300 0.049 0.000 1.481 264 M CA -0.707 54.634 55.300 0.069 0.000 1.362 264 M CB -1.045 31.612 32.600 0.096 0.000 1.564 264 M HN 0.583 nan 8.290 nan 0.000 0.458 265 L N 5.904 127.146 121.223 0.033 0.000 2.490 265 L HA 0.111 4.451 4.340 -0.000 0.000 0.274 265 L C 0.347 177.264 176.870 0.078 0.000 1.201 265 L CA 0.140 55.009 54.840 0.048 0.000 0.869 265 L CB -0.198 41.893 42.059 0.054 0.000 1.123 265 L HN 0.652 nan 8.230 nan 0.000 0.484 266 K N 2.360 122.813 120.400 0.088 0.000 2.530 266 K HA 0.294 4.614 4.320 -0.000 0.000 0.230 266 K C -0.885 175.768 176.600 0.088 0.000 1.002 266 K CA -0.748 55.585 56.287 0.078 0.000 1.014 266 K CB 1.116 33.651 32.500 0.058 0.000 1.286 266 K HN 0.495 nan 8.250 nan 0.000 0.480 267 D N 2.025 122.483 120.400 0.096 0.000 2.737 267 D HA -0.192 4.448 4.640 -0.000 0.000 0.243 267 D C -1.222 175.155 176.300 0.128 0.000 1.109 267 D CA 0.659 54.707 54.000 0.081 0.000 0.702 267 D CB -0.733 40.086 40.800 0.031 0.000 1.068 267 D HN 0.581 nan 8.370 nan 0.000 0.432 268 F N 2.376 122.355 119.950 0.049 0.000 2.464 268 F HA 0.128 4.655 4.527 -0.000 0.000 0.353 268 F C 1.263 177.176 175.800 0.189 0.000 1.191 268 F CA -0.135 57.928 58.000 0.106 0.000 1.147 268 F CB -0.331 38.720 39.000 0.084 0.000 1.294 268 F HN 0.160 nan 8.300 nan 0.000 0.583 269 H N 3.989 122.841 119.070 -0.363 0.000 2.626 269 H HA -0.225 4.331 4.556 -0.000 0.000 0.317 269 H C 1.543 176.798 175.328 -0.122 0.000 1.140 269 H CA 0.783 56.651 56.048 -0.300 0.000 1.134 269 H CB -1.176 28.307 29.762 -0.466 0.000 1.486 269 H HN 1.105 nan 8.280 nan 0.000 0.417 270 G N 0.018 108.831 108.800 0.021 0.000 2.304 270 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.252 270 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.252 270 G C 0.558 175.504 174.900 0.076 0.000 1.014 270 G CA 0.216 45.340 45.100 0.039 0.000 0.619 270 G HN 0.512 nan 8.290 nan 0.000 0.525 271 I N 2.609 123.255 120.570 0.126 0.000 2.593 271 I HA 0.330 4.500 4.170 -0.000 0.000 0.304 271 I C 0.740 176.939 176.117 0.137 0.000 1.176 271 I CA 0.618 62.008 61.300 0.150 0.000 1.533 271 I CB 0.275 38.426 38.000 0.252 0.000 1.492 271 I HN 0.182 nan 8.210 nan 0.000 0.704 272 S N 4.234 119.987 115.700 0.087 0.000 2.500 272 S HA 0.352 4.822 4.470 -0.000 0.000 0.301 272 S C -0.131 174.500 174.600 0.053 0.000 1.092 272 S CA -0.466 57.778 58.200 0.073 0.000 1.030 272 S CB 0.769 64.004 63.200 0.059 0.000 1.031 272 S HN 0.746 nan 8.310 nan 0.000 0.483 273 D N 1.332 121.763 120.400 0.053 0.000 2.835 273 D HA -0.122 4.518 4.640 -0.000 0.000 0.230 273 D C -0.637 175.666 176.300 0.006 0.000 1.130 273 D CA 1.115 55.142 54.000 0.046 0.000 0.738 273 D CB -1.373 39.458 40.800 0.051 0.000 1.090 273 D HN 0.526 nan 8.370 nan 0.000 0.433 274 I N -0.598 119.971 120.570 -0.001 0.000 2.740 274 I HA 0.421 4.591 4.170 -0.000 0.000 0.303 274 I C -0.035 176.067 176.117 -0.025 0.000 1.044 274 I CA -0.982 60.282 61.300 -0.059 0.000 1.064 274 I CB 2.108 40.093 38.000 -0.026 0.000 1.249 274 I HN 0.017 nan 8.210 nan 0.000 0.433 275 C N 6.363 125.636 119.300 -0.044 0.000 2.225 275 C HA 0.681 5.141 4.460 -0.000 0.000 0.323 275 C C -0.003 174.990 174.990 0.005 0.000 1.164 275 C CA -0.273 58.761 59.018 0.027 0.000 1.565 275 C CB -0.489 27.316 27.740 0.109 0.000 2.124 275 C HN 0.660 nan 8.230 nan 0.000 0.461 276 M N 2.493 122.083 119.600 -0.018 0.000 2.721 276 M HA 0.400 4.880 4.480 -0.000 0.000 0.271 276 M C -1.080 175.165 176.300 -0.091 0.000 1.259 276 M CA -0.084 55.191 55.300 -0.041 0.000 0.835 276 M CB 2.354 34.923 32.600 -0.051 0.000 1.689 276 M HN 0.421 nan 8.290 nan 0.000 0.470 277 S N 2.186 117.829 115.700 -0.095 0.000 2.452 277 S HA 0.634 5.104 4.470 -0.000 0.000 0.284 277 S C -0.487 173.974 174.600 -0.232 0.000 1.171 277 S CA -0.777 57.347 58.200 -0.127 0.000 1.064 277 S CB 0.643 63.807 63.200 -0.061 0.000 0.967 277 S HN 0.501 nan 8.310 nan 0.000 0.484 278 V N 0.050 119.784 119.914 -0.300 0.000 3.040 278 V HA 0.660 4.780 4.120 -0.000 0.000 0.312 278 V C -3.106 172.842 176.094 -0.243 0.000 1.115 278 V CA -3.368 58.702 62.300 -0.383 0.000 0.998 278 V CB 1.223 32.632 31.823 -0.691 0.000 1.042 278 V HN 0.437 nan 8.190 nan 0.000 0.433 279 P HA 0.165 nan 4.420 nan 0.000 0.250 279 P C 0.002 177.208 177.300 -0.156 0.000 1.198 279 P CA 0.748 63.714 63.100 -0.223 0.000 1.118 279 P CB -0.592 30.850 31.700 -0.429 0.000 1.208 280 T N 3.404 117.872 114.554 -0.143 0.000 2.902 280 T HA 0.415 4.765 4.350 -0.000 0.000 0.280 280 T C -0.081 174.544 174.700 -0.126 0.000 0.992 280 T CA -0.370 61.645 62.100 -0.142 0.000 1.015 280 T CB 0.695 69.450 68.868 -0.189 0.000 1.044 280 T HN 0.048 nan 8.240 nan 0.000 0.520 281 L N 2.377 123.531 121.223 -0.114 0.000 2.322 281 L HA 0.628 4.968 4.340 -0.000 0.000 0.281 281 L C -1.303 175.494 176.870 -0.122 0.000 1.014 281 L CA -0.544 54.242 54.840 -0.090 0.000 0.815 281 L CB 0.629 42.655 42.059 -0.055 0.000 1.247 281 L HN 0.542 nan 8.230 nan 0.000 0.421 282 L N 4.980 126.132 121.223 -0.118 0.000 2.362 282 L HA 0.659 4.999 4.340 -0.000 0.000 0.271 282 L C -0.810 176.021 176.870 -0.064 0.000 1.002 282 L CA -0.632 54.126 54.840 -0.137 0.000 0.818 282 L CB 2.058 43.997 42.059 -0.199 0.000 1.298 282 L HN 0.855 nan 8.230 nan 0.000 0.420 283 N N -0.240 118.437 118.700 -0.040 0.000 3.243 283 N HA 0.304 5.044 4.740 -0.000 0.000 0.280 283 N C -0.015 175.505 175.510 0.018 0.000 1.545 283 N CA -1.038 52.009 53.050 -0.004 0.000 0.854 283 N CB 0.571 39.058 38.487 -0.000 0.000 1.612 283 N HN 0.266 nan 8.380 nan 0.000 0.577 284 R N -0.637 119.878 120.500 0.025 0.000 2.241 284 R HA 0.048 4.388 4.340 -0.000 0.000 0.224 284 R C 0.285 176.606 176.300 0.036 0.000 1.101 284 R CA 1.566 57.684 56.100 0.030 0.000 0.995 284 R CB -0.352 29.963 30.300 0.026 0.000 0.870 284 R HN 0.658 nan 8.270 nan 0.000 0.463 285 Q N -0.159 119.662 119.800 0.035 0.000 2.212 285 Q HA 0.224 4.564 4.340 -0.000 0.000 0.213 285 Q C 0.466 176.508 176.000 0.071 0.000 0.874 285 Q CA 0.414 56.243 55.803 0.044 0.000 0.965 285 Q CB 0.599 29.355 28.738 0.031 0.000 1.074 285 Q HN 0.492 nan 8.270 nan 0.000 0.473 286 G N 0.529 109.391 108.800 0.103 0.000 2.498 286 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.245 286 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.245 286 G C -0.158 174.756 174.900 0.023 0.000 1.204 286 G CA -0.364 44.849 45.100 0.189 0.000 0.933 286 G HN 0.165 nan 8.290 nan 0.000 0.574 287 V N 3.562 123.493 119.914 0.029 0.000 2.393 287 V HA 0.086 4.206 4.120 -0.000 0.000 0.257 287 V C 1.940 178.016 176.094 -0.031 0.000 1.040 287 V CA 1.085 63.342 62.300 -0.073 0.000 1.097 287 V CB 0.264 32.066 31.823 -0.035 0.000 1.101 287 V HN 0.823 nan 8.190 nan 0.000 0.479 288 N N 5.483 124.151 118.700 -0.053 0.000 2.028 288 N HA -0.098 4.642 4.740 -0.000 0.000 0.194 288 N C 0.573 176.071 175.510 -0.021 0.000 1.050 288 N CA 1.183 54.216 53.050 -0.028 0.000 0.848 288 N CB 0.248 38.714 38.487 -0.034 0.000 1.038 288 N HN 0.713 nan 8.380 nan 0.000 0.423 289 N N -1.536 117.144 118.700 -0.033 0.000 3.043 289 N HA 0.091 4.831 4.740 -0.000 0.000 0.243 289 N C -1.844 173.650 175.510 -0.027 0.000 1.347 289 N CA -0.392 52.647 53.050 -0.018 0.000 0.896 289 N CB 2.013 40.494 38.487 -0.010 0.000 1.501 289 N HN -0.031 nan 8.380 nan 0.000 0.504 290 T N 1.814 116.366 114.554 -0.004 0.000 2.795 290 T HA 0.460 4.810 4.350 -0.000 0.000 0.282 290 T C 0.147 174.864 174.700 0.028 0.000 0.980 290 T CA -0.453 61.648 62.100 0.002 0.000 1.012 290 T CB 0.585 69.476 68.868 0.038 0.000 0.936 290 T HN 0.217 nan 8.240 nan 0.000 0.457 291 I N 3.547 124.123 120.570 0.010 0.000 2.365 291 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 291 I C 0.313 176.485 176.117 0.091 0.000 1.004 291 I CA -1.013 60.298 61.300 0.017 0.000 1.311 291 I CB 0.643 38.621 38.000 -0.037 0.000 1.401 291 I HN 0.513 nan 8.210 nan 0.000 0.491 292 N N 4.289 123.053 118.700 0.106 0.000 3.083 292 N HA 0.143 4.883 4.740 -0.000 0.000 0.260 292 N C -0.234 175.351 175.510 0.126 0.000 1.163 292 N CA -0.038 53.121 53.050 0.181 0.000 1.060 292 N CB 0.155 38.694 38.487 0.088 0.000 1.345 292 N HN 0.478 nan 8.380 nan 0.000 0.515 293 T N 2.416 117.031 114.554 0.102 0.000 2.933 293 T HA 0.029 4.379 4.350 -0.000 0.000 0.306 293 T C -2.147 172.580 174.700 0.046 0.000 1.045 293 T CA -0.385 61.724 62.100 0.014 0.000 1.143 293 T CB 0.217 69.031 68.868 -0.090 0.000 1.003 293 T HN 0.214 nan 8.240 nan 0.000 0.540 294 P HA 0.114 nan 4.420 nan 0.000 0.254 294 P C -0.910 176.401 177.300 0.018 0.000 1.186 294 P CA 0.104 63.225 63.100 0.035 0.000 0.868 294 P CB -0.111 31.613 31.700 0.039 0.000 0.856 295 V N 3.647 123.547 119.914 -0.023 0.000 2.384 295 V HA 0.215 4.335 4.120 -0.000 0.000 0.287 295 V C 0.700 176.770 176.094 -0.040 0.000 1.020 295 V CA -0.471 61.802 62.300 -0.045 0.000 0.850 295 V CB 1.632 33.375 31.823 -0.134 0.000 0.987 295 V HN 0.337 nan 8.190 nan 0.000 0.436 296 S N 2.779 118.479 115.700 -0.001 0.000 2.585 296 S HA 0.058 4.528 4.470 -0.000 0.000 0.273 296 S C 1.164 175.759 174.600 -0.009 0.000 1.339 296 S CA -0.487 57.717 58.200 0.007 0.000 1.028 296 S CB 0.502 63.719 63.200 0.028 0.000 0.906 296 S HN 0.844 nan 8.310 nan 0.000 0.528 297 D N 1.586 121.985 120.400 -0.001 0.000 2.203 297 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 297 D C 1.692 177.991 176.300 -0.002 0.000 0.997 297 D CA 1.278 55.276 54.000 -0.004 0.000 0.863 297 D CB 0.042 40.845 40.800 0.005 0.000 0.928 297 D HN 0.515 nan 8.370 nan 0.000 0.458 298 K N 1.118 121.522 120.400 0.006 0.000 1.967 298 K HA -0.160 4.160 4.320 -0.000 0.000 0.212 298 K C 2.047 178.653 176.600 0.010 0.000 1.044 298 K CA 1.234 57.528 56.287 0.011 0.000 0.942 298 K CB 0.090 32.601 32.500 0.018 0.000 0.726 298 K HN 0.029 nan 8.250 nan 0.000 0.440 299 E N 0.690 120.898 120.200 0.014 0.000 2.160 299 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 299 E C 1.990 178.590 176.600 -0.001 0.000 0.991 299 E CA 1.080 57.489 56.400 0.015 0.000 0.810 299 E CB -0.189 29.526 29.700 0.026 0.000 0.742 299 E HN 0.244 nan 8.360 nan 0.000 0.466 300 L N 0.882 122.087 121.223 -0.030 0.000 2.156 300 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 300 L C 2.133 178.995 176.870 -0.014 0.000 1.095 300 L CA 1.579 56.386 54.840 -0.054 0.000 0.770 300 L CB -0.525 41.456 42.059 -0.129 0.000 0.914 300 L HN 0.033 nan 8.230 nan 0.000 0.439 301 A N 0.074 122.893 122.820 -0.003 0.000 1.845 301 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 301 A C 2.500 180.096 177.584 0.020 0.000 1.195 301 A CA 2.086 54.129 52.037 0.010 0.000 0.616 301 A CB -1.406 17.602 19.000 0.012 0.000 0.832 301 A HN 0.557 nan 8.150 nan 0.000 0.443 302 A N -0.828 122.005 122.820 0.021 0.000 1.948 302 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 302 A C 2.098 179.705 177.584 0.038 0.000 1.177 302 A CA 1.943 53.998 52.037 0.030 0.000 0.636 302 A CB -0.571 18.445 19.000 0.026 0.000 0.815 302 A HN 0.881 nan 8.150 nan 0.000 0.449 303 L N -0.971 120.274 121.223 0.037 0.000 2.418 303 L HA 0.134 4.474 4.340 -0.000 0.000 0.218 303 L C 1.911 178.818 176.870 0.062 0.000 1.125 303 L CA 2.027 56.900 54.840 0.054 0.000 0.835 303 L CB -0.417 41.684 42.059 0.070 0.000 0.953 303 L HN 0.397 nan 8.230 nan 0.000 0.454 304 K N -0.890 119.540 120.400 0.049 0.000 2.186 304 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 304 K C 2.143 178.770 176.600 0.045 0.000 1.052 304 K CA 0.475 56.793 56.287 0.051 0.000 0.965 304 K CB 0.081 32.604 32.500 0.038 0.000 0.746 304 K HN 0.247 nan 8.250 nan 0.000 0.457 305 R N 0.304 120.828 120.500 0.041 0.000 2.081 305 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 305 R C 2.441 178.766 176.300 0.042 0.000 1.131 305 R CA 1.824 57.947 56.100 0.040 0.000 0.960 305 R CB -0.317 30.007 30.300 0.041 0.000 0.856 305 R HN 0.278 nan 8.270 nan 0.000 0.436 306 S N 0.921 116.648 115.700 0.045 0.000 2.368 306 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 306 S C 2.292 176.914 174.600 0.037 0.000 1.029 306 S CA 0.881 59.107 58.200 0.043 0.000 0.988 306 S CB -0.264 62.962 63.200 0.044 0.000 0.838 306 S HN 0.368 nan 8.310 nan 0.000 0.462 307 A N 1.856 124.700 122.820 0.040 0.000 1.972 307 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 307 A C 2.174 179.776 177.584 0.030 0.000 1.169 307 A CA 1.423 53.482 52.037 0.035 0.000 0.635 307 A CB -0.636 18.398 19.000 0.055 0.000 0.810 307 A HN 0.636 nan 8.150 nan 0.000 0.446 308 E N -0.688 119.532 120.200 0.034 0.000 2.017 308 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 308 E C 2.126 178.745 176.600 0.031 0.000 0.997 308 E CA 1.797 58.215 56.400 0.031 0.000 0.804 308 E CB -0.376 29.344 29.700 0.032 0.000 0.757 308 E HN 0.624 nan 8.360 nan 0.000 0.448 309 T N 2.073 116.648 114.554 0.035 0.000 2.720 309 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 309 T C 2.048 176.773 174.700 0.043 0.000 1.037 309 T CA 0.970 63.094 62.100 0.041 0.000 1.144 309 T CB -0.296 68.597 68.868 0.042 0.000 0.864 309 T HN 0.066 nan 8.240 nan 0.000 0.444 310 L N 0.539 121.780 121.223 0.031 0.000 1.955 310 L HA -0.136 4.204 4.340 -0.000 0.000 0.213 310 L C 2.733 179.614 176.870 0.020 0.000 1.072 310 L CA 1.606 56.459 54.840 0.021 0.000 0.755 310 L CB -0.595 41.461 42.059 -0.005 0.000 0.888 310 L HN 0.139 nan 8.230 nan 0.000 0.432 311 K N -0.162 120.236 120.400 -0.003 0.000 2.127 311 K HA -0.277 4.043 4.320 -0.000 0.000 0.208 311 K C 2.035 178.664 176.600 0.048 0.000 1.047 311 K CA 1.835 58.123 56.287 0.001 0.000 0.927 311 K CB -0.149 32.350 32.500 -0.001 0.000 0.716 311 K HN 0.309 nan 8.250 nan 0.000 0.450 312 E N -0.105 120.125 120.200 0.050 0.000 2.005 312 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 312 E C 1.813 178.469 176.600 0.093 0.000 1.010 312 E CA 2.203 58.638 56.400 0.058 0.000 0.825 312 E CB 0.053 29.783 29.700 0.050 0.000 0.769 312 E HN 0.206 nan 8.360 nan 0.000 0.456 313 T N 0.490 115.115 114.554 0.118 0.000 2.788 313 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 313 T C 1.820 176.710 174.700 0.316 0.000 1.044 313 T CA 1.223 63.441 62.100 0.196 0.000 1.139 313 T CB -0.326 68.645 68.868 0.171 0.000 0.867 313 T HN 0.330 nan 8.240 nan 0.000 0.454 314 A N 1.174 124.144 122.820 0.251 0.000 2.015 314 A HA 0.273 4.593 4.320 -0.000 0.000 0.219 314 A C 2.576 180.391 177.584 0.385 0.000 1.163 314 A CA 1.551 53.798 52.037 0.350 0.000 0.646 314 A CB -0.839 18.296 19.000 0.224 0.000 0.806 314 A HN 0.507 nan 8.150 nan 0.000 0.448 315 A N -0.473 122.477 122.820 0.217 0.000 1.897 315 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 315 A C 1.875 179.501 177.584 0.069 0.000 1.181 315 A CA 1.237 53.351 52.037 0.128 0.000 0.620 315 A CB -0.510 18.529 19.000 0.065 0.000 0.821 315 A HN 0.600 nan 8.150 nan 0.000 0.443 316 Q N -1.795 118.033 119.800 0.047 0.000 2.594 316 Q HA -0.038 4.302 4.340 -0.000 0.000 0.219 316 Q C -0.223 175.489 176.000 -0.479 0.000 0.980 316 Q CA 0.629 56.326 55.803 -0.178 0.000 0.962 316 Q CB -0.261 28.350 28.738 -0.213 0.000 0.987 316 Q HN 0.762 nan 8.270 nan 0.000 0.553 317 F N -1.633 118.357 119.950 0.067 0.000 2.899 317 F HA 0.284 4.811 4.527 -0.000 0.000 0.337 317 F C 0.860 176.448 175.800 -0.354 0.000 1.129 317 F CA 0.005 58.036 58.000 0.051 0.000 1.128 317 F CB 1.498 40.713 39.000 0.359 0.000 1.154 317 F HN -0.025 nan 8.300 nan 0.000 0.531 318 G N 0.933 109.589 108.800 -0.239 0.000 2.291 318 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.271 318 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.271 318 G C -0.523 173.913 174.900 -0.772 0.000 1.099 318 G CA -0.186 44.630 45.100 -0.472 0.000 0.919 318 G HN 0.163 nan 8.290 nan 0.000 0.496 319 F N 0.000 120.045 119.950 0.159 0.000 2.286 319 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 319 F CA 0.000 58.130 58.000 0.217 0.000 1.383 319 F CB 0.000 39.156 39.000 0.259 0.000 1.145 319 F HN 0.000 nan 8.300 nan 0.000 0.574