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 2asp_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRHXXXX XXXXQKDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEHG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGPSIVHRKC F 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.731 174.700 0.052 0.000 1.109 5 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 5 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 6 T N 1.943 116.598 114.554 0.168 0.000 2.845 6 T HA 0.685 5.035 4.350 -0.000 0.000 0.288 6 T C 0.681 175.576 174.700 0.326 0.000 0.980 6 T CA 0.298 62.555 62.100 0.261 0.000 1.071 6 T CB 0.987 70.048 68.868 0.321 0.000 0.941 6 T HN 1.151 nan 8.240 nan 0.000 0.487 7 A N 3.475 126.429 122.820 0.224 0.000 2.322 7 A HA 0.678 4.998 4.320 -0.000 0.000 0.269 7 A C -0.071 177.597 177.584 0.141 0.000 1.094 7 A CA -0.622 51.513 52.037 0.164 0.000 0.807 7 A CB 0.126 19.288 19.000 0.270 0.000 1.047 7 A HN 0.842 nan 8.150 nan 0.000 0.487 8 L N 1.242 122.490 121.223 0.042 0.000 2.334 8 L HA 0.594 4.934 4.340 -0.000 0.000 0.275 8 L C -0.764 176.139 176.870 0.056 0.000 1.036 8 L CA -0.843 53.965 54.840 -0.053 0.000 0.807 8 L CB 1.622 43.612 42.059 -0.114 0.000 1.231 8 L HN 0.375 nan 8.230 nan 0.000 0.438 9 V N 1.179 121.127 119.914 0.056 0.000 2.443 9 V HA 0.304 4.424 4.120 -0.000 0.000 0.293 9 V C -0.707 175.499 176.094 0.185 0.000 1.021 9 V CA -0.454 61.852 62.300 0.011 0.000 0.848 9 V CB 1.733 33.325 31.823 -0.385 0.000 0.998 9 V HN 0.827 nan 8.190 nan 0.000 0.424 10 C N 3.654 123.039 119.300 0.142 0.000 2.316 10 C HA 0.493 4.953 4.460 -0.000 0.000 0.324 10 C C -0.174 174.932 174.990 0.193 0.000 1.226 10 C CA -0.622 58.509 59.018 0.188 0.000 1.450 10 C CB 0.719 28.537 27.740 0.130 0.000 2.123 10 C HN 0.928 nan 8.230 nan 0.000 0.454 11 D N 3.612 124.154 120.400 0.236 0.000 2.412 11 D HA 0.186 4.826 4.640 -0.000 0.000 0.224 11 D C -0.300 176.069 176.300 0.115 0.000 1.093 11 D CA -0.021 54.089 54.000 0.183 0.000 0.850 11 D CB 0.451 41.396 40.800 0.241 0.000 1.046 11 D HN 0.573 nan 8.370 nan 0.000 0.507 12 N N 3.104 121.873 118.700 0.115 0.000 2.439 12 N HA 0.427 5.167 4.740 -0.000 0.000 0.249 12 N C 0.193 175.710 175.510 0.011 0.000 1.003 12 N CA -0.628 52.449 53.050 0.045 0.000 0.942 12 N CB 1.831 40.369 38.487 0.084 0.000 1.115 12 N HN 0.358 nan 8.380 nan 0.000 0.505 13 G N 0.372 109.152 108.800 -0.032 0.000 2.509 13 G HA2 0.233 4.193 3.960 -0.000 0.000 0.328 13 G HA3 0.233 4.193 3.960 -0.000 0.000 0.328 13 G C 0.611 175.483 174.900 -0.047 0.000 1.194 13 G CA -0.533 44.553 45.100 -0.023 0.000 0.967 13 G HN 0.376 nan 8.290 nan 0.000 0.488 14 S N 0.046 115.727 115.700 -0.032 0.000 2.370 14 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 14 S C 2.306 176.886 174.600 -0.032 0.000 1.033 14 S CA 1.778 59.950 58.200 -0.046 0.000 1.011 14 S CB -0.225 62.944 63.200 -0.053 0.000 0.852 14 S HN 0.805 nan 8.310 nan 0.000 0.457 15 G N 0.016 108.798 108.800 -0.030 0.000 2.556 15 G HA2 0.404 4.364 3.960 -0.000 0.000 0.209 15 G HA3 0.404 4.364 3.960 -0.000 0.000 0.209 15 G C 0.246 175.125 174.900 -0.036 0.000 1.159 15 G CA -0.073 45.017 45.100 -0.016 0.000 0.828 15 G HN 0.342 nan 8.290 nan 0.000 0.553 16 L N 0.728 121.908 121.223 -0.072 0.000 2.401 16 L HA 0.528 4.868 4.340 -0.000 0.000 0.266 16 L C -0.952 175.790 176.870 -0.214 0.000 0.991 16 L CA -1.029 53.730 54.840 -0.136 0.000 0.818 16 L CB 3.012 45.028 42.059 -0.073 0.000 1.321 16 L HN -0.199 nan 8.230 nan 0.000 0.413 17 V N 2.157 121.792 119.914 -0.464 0.000 2.465 17 V HA 0.349 4.469 4.120 -0.000 0.000 0.279 17 V C -0.282 175.574 176.094 -0.397 0.000 1.045 17 V CA -0.591 61.400 62.300 -0.516 0.000 0.938 17 V CB 1.454 32.663 31.823 -1.024 0.000 0.986 17 V HN 0.564 nan 8.190 nan 0.000 0.467 18 K N 3.824 124.138 120.400 -0.143 0.000 2.394 18 K HA 0.812 5.132 4.320 -0.000 0.000 0.260 18 K C -0.462 176.133 176.600 -0.008 0.000 0.967 18 K CA 0.053 56.279 56.287 -0.101 0.000 0.855 18 K CB 1.887 34.410 32.500 0.037 0.000 1.101 18 K HN 0.874 nan 8.250 nan 0.000 0.433 19 A N 1.573 124.331 122.820 -0.104 0.000 2.498 19 A HA 0.958 5.278 4.320 -0.000 0.000 0.298 19 A C -0.381 177.195 177.584 -0.014 0.000 1.075 19 A CA -0.197 51.889 52.037 0.082 0.000 0.714 19 A CB 1.770 20.819 19.000 0.080 0.000 1.299 19 A HN 0.704 nan 8.150 nan 0.000 0.407 20 G N -0.707 108.230 108.800 0.227 0.000 2.348 20 G HA2 0.517 4.477 3.960 -0.000 0.000 0.296 20 G HA3 0.517 4.477 3.960 -0.000 0.000 0.296 20 G C -1.750 173.243 174.900 0.156 0.000 1.258 20 G CA -0.632 44.562 45.100 0.157 0.000 0.868 20 G HN 0.638 nan 8.290 nan 0.000 0.488 21 F N 1.502 121.680 119.950 0.379 0.000 2.443 21 F HA 0.681 5.208 4.527 -0.000 0.000 0.335 21 F C 0.999 176.954 175.800 0.259 0.000 1.104 21 F CA -0.161 57.980 58.000 0.236 0.000 1.013 21 F CB 2.103 41.179 39.000 0.128 0.000 1.136 21 F HN 0.665 nan 8.300 nan 0.000 0.470 22 A N 1.988 124.969 122.820 0.268 0.000 2.540 22 A HA 0.412 4.732 4.320 -0.000 0.000 0.239 22 A C 1.257 178.940 177.584 0.165 0.000 1.061 22 A CA 0.849 52.948 52.037 0.103 0.000 0.758 22 A CB -0.709 18.346 19.000 0.092 0.000 0.991 22 A HN 1.578 nan 8.150 nan 0.000 0.502 23 G N 1.923 110.787 108.800 0.106 0.000 2.234 23 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.235 23 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.235 23 G C 0.014 175.014 174.900 0.167 0.000 0.997 23 G CA 0.337 45.507 45.100 0.116 0.000 0.623 23 G HN 0.824 nan 8.290 nan 0.000 0.514 24 D N 0.938 121.511 120.400 0.287 0.000 2.357 24 D HA 0.417 5.057 4.640 -0.000 0.000 0.242 24 D C 1.004 177.511 176.300 0.345 0.000 1.153 24 D CA -0.382 53.794 54.000 0.293 0.000 0.918 24 D CB 0.632 41.633 40.800 0.334 0.000 1.181 24 D HN 0.099 nan 8.370 nan 0.000 0.435 25 D N -0.287 120.234 120.400 0.202 0.000 2.277 25 D HA 0.124 4.764 4.640 -0.000 0.000 0.208 25 D C 0.318 176.731 176.300 0.189 0.000 0.962 25 D CA 0.646 54.756 54.000 0.182 0.000 0.865 25 D CB 0.393 41.246 40.800 0.089 0.000 0.939 25 D HN 0.355 nan 8.370 nan 0.000 0.510 26 A N 0.475 123.291 122.820 -0.007 0.000 2.609 26 A HA 0.548 4.868 4.320 -0.000 0.000 0.291 26 A C -2.760 174.191 177.584 -1.055 0.000 1.096 26 A CA -1.265 50.536 52.037 -0.395 0.000 0.684 26 A CB 1.472 20.278 19.000 -0.324 0.000 1.282 26 A HN -0.239 nan 8.150 nan 0.000 0.412 27 P HA 0.220 nan 4.420 nan 0.000 0.271 27 P C 0.183 177.051 177.300 -0.721 0.000 1.220 27 P CA 0.002 62.167 63.100 -1.558 0.000 0.768 27 P CB 0.830 31.658 31.700 -1.453 0.000 0.848 28 R N 2.193 122.450 120.500 -0.406 0.000 2.115 28 R HA 0.055 4.395 4.340 -0.000 0.000 0.230 28 R C 0.753 176.967 176.300 -0.145 0.000 1.111 28 R CA 1.114 57.105 56.100 -0.182 0.000 0.976 28 R CB 0.029 30.323 30.300 -0.009 0.000 0.870 28 R HN 0.550 nan 8.270 nan 0.000 0.445 29 A N 0.628 123.364 122.820 -0.141 0.000 2.343 29 A HA 0.554 4.874 4.320 -0.000 0.000 0.308 29 A C -1.049 176.525 177.584 -0.016 0.000 1.092 29 A CA -0.524 51.517 52.037 0.006 0.000 0.751 29 A CB 1.778 20.853 19.000 0.126 0.000 1.203 29 A HN -0.032 nan 8.150 nan 0.000 0.452 30 V N 3.649 123.589 119.914 0.042 0.000 2.524 30 V HA 0.711 4.831 4.120 -0.000 0.000 0.297 30 V C -1.013 175.158 176.094 0.128 0.000 1.035 30 V CA -0.337 61.951 62.300 -0.019 0.000 0.867 30 V CB 0.698 32.497 31.823 -0.040 0.000 1.004 30 V HN 0.978 nan 8.190 nan 0.000 0.426 31 F N 3.939 123.895 119.950 0.010 0.000 2.668 31 F HA 0.901 5.428 4.527 -0.000 0.000 0.309 31 F C -3.229 172.576 175.800 0.008 0.000 1.117 31 F CA -3.109 54.901 58.000 0.017 0.000 0.951 31 F CB 1.444 40.467 39.000 0.038 0.000 1.323 31 F HN 0.231 nan 8.300 nan 0.000 0.451 32 P HA 0.142 nan 4.420 nan 0.000 0.268 32 P C -0.476 176.870 177.300 0.077 0.000 1.204 32 P CA -0.081 63.069 63.100 0.083 0.000 0.768 32 P CB 0.931 32.690 31.700 0.099 0.000 0.842 33 S N 1.560 117.245 115.700 -0.024 0.000 4.183 33 S HA 0.268 4.738 4.470 -0.000 0.000 0.195 33 S C 0.497 175.072 174.600 -0.042 0.000 1.421 33 S CA -0.349 57.821 58.200 -0.050 0.000 0.920 33 S CB -1.296 61.851 63.200 -0.088 0.000 1.525 33 S HN 0.392 nan 8.310 nan 0.000 0.447 34 I N -2.028 118.507 120.570 -0.058 0.000 2.769 34 I HA 0.846 5.016 4.170 -0.000 0.000 0.298 34 I C -0.708 175.306 176.117 -0.171 0.000 1.128 34 I CA -1.031 60.144 61.300 -0.209 0.000 1.031 34 I CB 1.184 39.036 38.000 -0.248 0.000 1.235 34 I HN 0.002 nan 8.210 nan 0.000 0.423 35 V N 3.134 122.917 119.914 -0.218 0.000 2.531 35 V HA 0.909 5.029 4.120 -0.000 0.000 0.301 35 V C 0.702 176.715 176.094 -0.134 0.000 1.034 35 V CA 0.034 62.250 62.300 -0.140 0.000 0.865 35 V CB 1.577 33.332 31.823 -0.113 0.000 0.995 35 V HN 1.368 nan 8.190 nan 0.000 0.424 36 G N 3.874 112.645 108.800 -0.050 0.000 2.461 36 G HA2 0.752 4.712 3.960 -0.000 0.000 0.323 36 G HA3 0.752 4.712 3.960 -0.000 0.000 0.323 36 G C -0.879 174.061 174.900 0.066 0.000 1.229 36 G CA -0.720 44.375 45.100 -0.010 0.000 0.941 36 G HN 0.596 nan 8.290 nan 0.000 0.477 37 R N 1.894 122.418 120.500 0.040 0.000 2.670 37 R HA 0.421 4.761 4.340 -0.000 0.000 0.289 37 R C -2.629 173.709 176.300 0.064 0.000 0.965 37 R CA -1.752 54.380 56.100 0.054 0.000 0.899 37 R CB 2.462 32.770 30.300 0.013 0.000 1.173 37 R HN 0.304 nan 8.270 nan 0.000 0.456 38 P HA -0.023 nan 4.420 nan 0.000 0.264 38 P C -0.015 177.306 177.300 0.035 0.000 1.183 38 P CA 0.298 63.439 63.100 0.069 0.000 0.763 38 P CB 0.603 32.347 31.700 0.072 0.000 0.807 39 R N 1.325 121.840 120.500 0.025 0.000 2.092 39 R HA -0.006 4.334 4.340 -0.000 0.000 0.231 39 R C 1.321 177.630 176.300 0.016 0.000 1.119 39 R CA 1.683 57.792 56.100 0.016 0.000 0.970 39 R CB -0.294 30.012 30.300 0.010 0.000 0.864 39 R HN 0.799 nan 8.270 nan 0.000 0.440 50 K N 0.168 120.586 120.400 0.030 0.000 2.148 50 K HA 0.577 4.897 4.320 -0.000 0.000 0.239 50 K C 0.365 176.843 176.600 -0.204 0.000 1.018 50 K CA 0.525 56.708 56.287 -0.174 0.000 0.923 50 K CB 0.126 nan 32.500 nan 0.000 1.117 50 K HN 0.736 nan 8.250 nan 0.000 0.477 51 D N -0.464 119.825 120.400 -0.186 0.000 2.183 51 D HA -0.007 4.633 4.640 -0.000 0.000 0.203 51 D C 0.563 176.781 176.300 -0.136 0.000 0.969 51 D CA 1.905 55.834 54.000 -0.117 0.000 0.842 51 D CB 0.168 40.917 40.800 -0.085 0.000 0.957 51 D HN 0.634 nan 8.370 nan 0.000 0.484 52 S N -1.512 114.029 115.700 -0.264 0.000 2.596 52 S HA 0.631 5.101 4.470 -0.000 0.000 0.270 52 S C -1.345 172.984 174.600 -0.452 0.000 1.155 52 S CA -0.989 57.084 58.200 -0.212 0.000 0.827 52 S CB 1.585 64.725 63.200 -0.100 0.000 1.130 52 S HN 0.001 nan 8.310 nan 0.000 0.467 53 Y N -0.598 119.672 120.300 -0.051 0.000 2.545 53 Y HA 0.767 5.317 4.550 -0.000 0.000 0.348 53 Y C -0.431 175.381 175.900 -0.148 0.000 1.002 53 Y CA -0.979 57.075 58.100 -0.076 0.000 1.039 53 Y CB 2.272 40.691 38.460 -0.067 0.000 1.271 53 Y HN 0.680 nan 8.280 nan 0.000 0.467 54 V N 1.117 120.965 119.914 -0.109 0.000 2.876 54 V HA 0.833 4.953 4.120 -0.000 0.000 0.312 54 V C 0.382 176.216 176.094 -0.433 0.000 1.085 54 V CA -0.247 61.844 62.300 -0.348 0.000 0.945 54 V CB 1.257 32.688 31.823 -0.652 0.000 1.017 54 V HN 1.118 nan 8.190 nan 0.000 0.428 55 G N 2.901 111.569 108.800 -0.219 0.000 2.527 55 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.268 55 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.268 55 G C 0.469 175.364 174.900 -0.007 0.000 1.175 55 G CA 0.580 45.657 45.100 -0.037 0.000 0.962 55 G HN 0.653 nan 8.290 nan 0.000 0.560 56 D N 0.469 120.882 120.400 0.022 0.000 2.178 56 D HA -0.057 4.583 4.640 -0.000 0.000 0.202 56 D C 2.094 178.388 176.300 -0.010 0.000 0.974 56 D CA 1.463 55.480 54.000 0.029 0.000 0.841 56 D CB -0.100 40.730 40.800 0.049 0.000 0.953 56 D HN 0.624 nan 8.370 nan 0.000 0.478 57 E N 0.906 121.094 120.200 -0.021 0.000 2.077 57 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 57 E C 2.057 178.598 176.600 -0.099 0.000 0.989 57 E CA 0.997 57.376 56.400 -0.036 0.000 0.800 57 E CB 0.052 29.778 29.700 0.043 0.000 0.746 57 E HN 0.139 nan 8.360 nan 0.000 0.452 58 A N 0.718 123.502 122.820 -0.060 0.000 1.933 58 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 58 A C 2.144 179.678 177.584 -0.084 0.000 1.175 58 A CA 1.764 53.758 52.037 -0.073 0.000 0.628 58 A CB -0.600 18.374 19.000 -0.044 0.000 0.814 58 A HN 0.287 nan 8.150 nan 0.000 0.444 59 Q N 1.011 120.781 119.800 -0.051 0.000 2.016 59 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 59 Q C 2.322 178.299 176.000 -0.038 0.000 0.978 59 Q CA 2.745 58.532 55.803 -0.026 0.000 0.833 59 Q CB -0.722 28.021 28.738 0.008 0.000 0.895 59 Q HN 0.703 nan 8.270 nan 0.000 0.427 60 S N -0.090 115.581 115.700 -0.048 0.000 2.368 60 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 60 S C 1.482 176.030 174.600 -0.087 0.000 1.030 60 S CA 1.179 59.346 58.200 -0.054 0.000 0.999 60 S CB -0.309 62.862 63.200 -0.048 0.000 0.844 60 S HN 0.392 nan 8.310 nan 0.000 0.459 61 K N 1.554 121.866 120.400 -0.147 0.000 2.504 61 K HA 0.156 4.476 4.320 -0.000 0.000 0.199 61 K C 2.023 178.537 176.600 -0.143 0.000 1.028 61 K CA 0.026 56.197 56.287 -0.194 0.000 1.164 61 K CB -0.029 32.236 32.500 -0.392 0.000 0.877 61 K HN 0.593 nan 8.250 nan 0.000 0.508 62 R N 0.228 120.675 120.500 -0.089 0.000 2.159 62 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 62 R C 1.849 178.125 176.300 -0.040 0.000 1.131 62 R CA 1.693 57.760 56.100 -0.056 0.000 0.982 62 R CB -0.687 29.598 30.300 -0.024 0.000 0.868 62 R HN 0.146 nan 8.270 nan 0.000 0.453 63 G N 2.239 111.015 108.800 -0.040 0.000 2.450 63 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 63 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 63 G C 1.468 176.353 174.900 -0.026 0.000 1.130 63 G CA 1.035 46.120 45.100 -0.026 0.000 0.760 63 G HN 0.592 nan 8.290 nan 0.000 0.557 64 I N -2.243 118.301 120.570 -0.042 0.000 3.941 64 I HA 0.508 4.678 4.170 -0.000 0.000 0.335 64 I C -0.199 175.906 176.117 -0.020 0.000 1.402 64 I CA -0.377 60.905 61.300 -0.030 0.000 1.112 64 I CB 0.200 38.178 38.000 -0.037 0.000 1.043 64 I HN -0.143 nan 8.210 nan 0.000 0.395 65 L N 1.030 122.238 121.223 -0.026 0.000 2.323 65 L HA 0.764 5.104 4.340 -0.000 0.000 0.265 65 L C 0.338 177.203 176.870 -0.008 0.000 1.012 65 L CA -0.644 54.191 54.840 -0.009 0.000 0.820 65 L CB 1.844 43.891 42.059 -0.019 0.000 1.334 65 L HN 0.142 nan 8.230 nan 0.000 0.427 66 T N 2.049 116.601 114.554 -0.004 0.000 2.767 66 T HA 0.645 4.995 4.350 -0.000 0.000 0.288 66 T C -0.318 174.355 174.700 -0.045 0.000 0.963 66 T CA -0.351 61.743 62.100 -0.010 0.000 1.019 66 T CB 0.178 69.045 68.868 -0.001 0.000 0.923 66 T HN 0.318 nan 8.240 nan 0.000 0.468 67 L N 2.162 123.342 121.223 -0.072 0.000 2.325 67 L HA 0.744 5.084 4.340 -0.000 0.000 0.279 67 L C 0.692 177.386 176.870 -0.294 0.000 1.054 67 L CA -1.135 53.572 54.840 -0.221 0.000 0.804 67 L CB 1.232 43.115 42.059 -0.294 0.000 1.200 67 L HN 0.832 nan 8.230 nan 0.000 0.436 68 K N 2.291 122.446 120.400 -0.408 0.000 2.318 68 K HA 0.653 4.972 4.320 -0.000 0.000 0.249 68 K C -1.440 174.827 176.600 -0.555 0.000 0.942 68 K CA -0.515 55.585 56.287 -0.313 0.000 0.808 68 K CB 1.435 33.847 32.500 -0.147 0.000 1.189 68 K HN 0.471 nan 8.250 nan 0.000 0.428 69 Y N 2.077 122.327 120.300 -0.084 0.000 2.686 69 Y HA 0.280 4.830 4.550 -0.000 0.000 0.331 69 Y C -1.730 174.085 175.900 -0.141 0.000 0.996 69 Y CA -2.606 55.431 58.100 -0.105 0.000 1.293 69 Y CB 1.826 40.224 38.460 -0.102 0.000 1.092 69 Y HN 0.588 nan 8.280 nan 0.000 0.524 70 P HA -0.010 nan 4.420 nan 0.000 0.230 70 P C -0.079 177.093 177.300 -0.213 0.000 1.158 70 P CA 1.163 64.157 63.100 -0.177 0.000 0.769 70 P CB 0.643 32.196 31.700 -0.245 0.000 0.807 71 I N 0.352 120.831 120.570 -0.152 0.000 2.355 71 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 71 I C -0.033 176.011 176.117 -0.122 0.000 0.999 71 I CA -0.621 60.592 61.300 -0.145 0.000 1.163 71 I CB 1.592 39.518 38.000 -0.124 0.000 1.316 71 I HN -0.246 nan 8.210 nan 0.000 0.454 72 E N 5.494 125.609 120.200 -0.142 0.000 2.199 72 E HA 0.374 4.724 4.350 -0.000 0.000 0.265 72 E C -0.672 175.827 176.600 -0.168 0.000 0.882 72 E CA -0.764 55.489 56.400 -0.246 0.000 0.759 72 E CB 0.953 30.507 29.700 -0.245 0.000 1.148 72 E HN 0.495 nan 8.360 nan 0.000 0.412 73 H N 1.960 121.013 119.070 -0.029 0.000 2.655 73 H HA -0.237 4.319 4.556 -0.000 0.000 0.313 73 H C 1.089 176.435 175.328 0.030 0.000 1.141 73 H CA 1.213 57.252 56.048 -0.015 0.000 1.138 73 H CB -1.481 28.266 29.762 -0.025 0.000 1.446 73 H HN 1.100 nan 8.280 nan 0.000 0.415 74 G N -1.009 107.843 108.800 0.086 0.000 2.205 74 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.261 74 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.261 74 G C 0.182 175.117 174.900 0.058 0.000 0.980 74 G CA 0.260 45.412 45.100 0.088 0.000 0.632 74 G HN 0.413 nan 8.290 nan 0.000 0.533 75 I N 1.607 122.201 120.570 0.040 0.000 2.377 75 I HA 0.438 4.608 4.170 -0.000 0.000 0.293 75 I C 0.937 177.003 176.117 -0.085 0.000 0.987 75 I CA -1.668 59.643 61.300 0.017 0.000 1.185 75 I CB 1.277 39.309 38.000 0.052 0.000 1.341 75 I HN 0.025 nan 8.210 nan 0.000 0.455 76 I N 5.880 126.357 120.570 -0.156 0.000 2.587 76 I HA -0.012 4.158 4.170 -0.000 0.000 0.284 76 I C 1.352 177.159 176.117 -0.515 0.000 1.134 76 I CA 0.392 61.436 61.300 -0.426 0.000 1.410 76 I CB 0.547 38.121 38.000 -0.710 0.000 1.392 76 I HN 0.716 nan 8.210 nan 0.000 0.545 77 T N 0.485 114.771 114.554 -0.447 0.000 3.003 77 T HA 0.145 4.495 4.350 -0.000 0.000 0.261 77 T C 0.421 174.903 174.700 -0.363 0.000 1.003 77 T CA -0.300 61.607 62.100 -0.322 0.000 0.917 77 T CB -0.005 68.772 68.868 -0.153 0.000 1.084 77 T HN 0.475 nan 8.240 nan 0.000 0.522 78 N N -0.175 118.229 118.700 -0.495 0.000 2.577 78 N HA 0.266 5.006 4.740 -0.000 0.000 0.275 78 N C -0.587 174.719 175.510 -0.340 0.000 1.091 78 N CA -0.892 51.973 53.050 -0.308 0.000 0.843 78 N CB 0.663 39.045 38.487 -0.175 0.000 1.295 78 N HN 0.256 nan 8.380 nan 0.000 0.530 79 W N 1.542 122.845 121.300 0.006 0.000 2.418 79 W HA 0.039 4.699 4.660 -0.000 0.000 0.292 79 W C 1.433 177.966 176.519 0.024 0.000 1.213 79 W CA 0.164 57.525 57.345 0.027 0.000 1.283 79 W CB 0.353 29.858 29.460 0.074 0.000 1.119 79 W HN 0.438 nan 8.180 nan 0.000 0.542 80 D N 0.236 120.755 120.400 0.200 0.000 2.117 80 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 80 D C 1.449 177.787 176.300 0.062 0.000 0.982 80 D CA 1.478 55.552 54.000 0.124 0.000 0.828 80 D CB -0.507 40.341 40.800 0.080 0.000 0.967 80 D HN 0.135 nan 8.370 nan 0.000 0.464 81 D N -0.129 120.269 120.400 -0.004 0.000 2.183 81 D HA -0.074 4.566 4.640 -0.000 0.000 0.203 81 D C 1.966 178.200 176.300 -0.110 0.000 0.969 81 D CA 0.316 54.282 54.000 -0.056 0.000 0.842 81 D CB -0.126 40.617 40.800 -0.094 0.000 0.957 81 D HN 0.094 nan 8.370 nan 0.000 0.484 82 M N 1.044 120.536 119.600 -0.180 0.000 2.159 82 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 82 M C 1.683 177.812 176.300 -0.285 0.000 1.063 82 M CA 1.394 56.444 55.300 -0.417 0.000 1.110 82 M CB -0.102 32.128 32.600 -0.616 0.000 1.374 82 M HN -0.092 nan 8.290 nan 0.000 0.411 83 E N -0.402 119.871 120.200 0.122 0.000 2.085 83 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 83 E C 2.001 178.850 176.600 0.415 0.000 0.994 83 E CA 1.353 58.028 56.400 0.457 0.000 0.801 83 E CB -0.165 29.748 29.700 0.356 0.000 0.743 83 E HN 0.559 nan 8.360 nan 0.000 0.453 84 K N 0.508 121.029 120.400 0.202 0.000 2.057 84 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 84 K C 2.200 178.912 176.600 0.187 0.000 1.049 84 K CA 0.990 57.391 56.287 0.191 0.000 0.931 84 K CB -0.118 32.426 32.500 0.073 0.000 0.714 84 K HN 0.134 nan 8.250 nan 0.000 0.440 85 I N -0.208 120.388 120.570 0.044 0.000 2.179 85 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 85 I C 2.166 178.344 176.117 0.101 0.000 1.088 85 I CA 1.163 62.479 61.300 0.027 0.000 1.357 85 I CB -0.328 37.574 38.000 -0.164 0.000 1.051 85 I HN 0.330 nan 8.210 nan 0.000 0.409 86 W N 0.614 121.932 121.300 0.029 0.000 2.358 86 W HA -0.221 4.439 4.660 -0.000 0.000 0.303 86 W C 2.738 178.997 176.519 -0.433 0.000 1.208 86 W CA 1.618 58.755 57.345 -0.346 0.000 1.274 86 W CB -1.386 27.863 29.460 -0.353 0.000 1.138 86 W HN 0.337 nan 8.180 nan 0.000 0.515 87 H N -1.210 118.024 119.070 0.274 0.000 2.353 87 H HA -0.210 4.346 4.556 -0.000 0.000 0.300 87 H C 2.214 177.694 175.328 0.254 0.000 1.090 87 H CA 2.606 58.897 56.048 0.404 0.000 1.327 87 H CB -0.605 29.460 29.762 0.506 0.000 1.383 87 H HN 0.161 nan 8.280 nan 0.000 0.508 88 H N -0.786 118.304 119.070 0.034 0.000 2.353 88 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 88 H C 1.992 177.225 175.328 -0.158 0.000 1.090 88 H CA 2.264 58.260 56.048 -0.087 0.000 1.327 88 H CB -0.257 29.443 29.762 -0.103 0.000 1.383 88 H HN 0.359 nan 8.280 nan 0.000 0.508 89 T N 0.316 114.819 114.554 -0.085 0.000 2.684 89 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 89 T C 1.529 176.109 174.700 -0.201 0.000 1.036 89 T CA 1.670 63.690 62.100 -0.133 0.000 1.148 89 T CB -0.411 68.380 68.868 -0.128 0.000 0.863 89 T HN 0.195 nan 8.240 nan 0.000 0.436 90 F N -0.130 119.760 119.950 -0.100 0.000 2.074 90 F HA 0.111 4.638 4.527 -0.000 0.000 0.293 90 F C 2.257 177.974 175.800 -0.139 0.000 1.116 90 F CA 0.103 58.022 58.000 -0.135 0.000 1.212 90 F CB -1.233 37.697 39.000 -0.118 0.000 0.998 90 F HN 0.132 nan 8.300 nan 0.000 0.471 91 Y N 0.717 120.955 120.300 -0.104 0.000 2.243 91 Y HA -0.088 4.462 4.550 -0.000 0.000 0.293 91 Y C 2.192 177.974 175.900 -0.196 0.000 1.124 91 Y CA 1.635 59.631 58.100 -0.173 0.000 1.159 91 Y CB -0.357 37.877 38.460 -0.377 0.000 1.008 91 Y HN -0.061 nan 8.280 nan 0.000 0.527 92 N N -0.380 118.139 118.700 -0.301 0.000 2.333 92 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 92 N C 1.603 176.869 175.510 -0.407 0.000 1.030 92 N CA 1.184 53.983 53.050 -0.418 0.000 0.867 92 N CB -0.073 38.068 38.487 -0.576 0.000 1.027 92 N HN 0.401 nan 8.380 nan 0.000 0.435 93 E N 1.000 120.931 120.200 -0.447 0.000 2.060 93 E HA 0.082 4.432 4.350 -0.000 0.000 0.189 93 E C 2.001 178.520 176.600 -0.135 0.000 0.974 93 E CA 0.500 56.729 56.400 -0.284 0.000 0.808 93 E CB 0.062 29.606 29.700 -0.260 0.000 0.768 93 E HN 0.292 nan 8.360 nan 0.000 0.453 94 L N 0.233 121.392 121.223 -0.106 0.000 2.477 94 L HA 0.153 4.493 4.340 -0.000 0.000 0.220 94 L C 0.074 176.955 176.870 0.018 0.000 1.106 94 L CA -0.129 54.698 54.840 -0.023 0.000 0.851 94 L CB 0.120 42.113 42.059 -0.110 0.000 0.994 94 L HN -0.064 nan 8.230 nan 0.000 0.462 95 R N 0.663 121.115 120.500 -0.080 0.000 3.264 95 R HA -0.123 4.217 4.340 -0.000 0.000 0.251 95 R C -0.618 175.682 176.300 0.001 0.000 0.971 95 R CA 0.680 56.715 56.100 -0.107 0.000 0.658 95 R CB -2.643 27.597 30.300 -0.099 0.000 1.095 95 R HN 0.326 nan 8.270 nan 0.000 0.443 96 V N -3.605 116.325 119.914 0.026 0.000 2.914 96 V HA 0.941 5.061 4.120 -0.000 0.000 0.314 96 V C 0.309 176.451 176.094 0.081 0.000 1.084 96 V CA -0.836 61.508 62.300 0.074 0.000 0.963 96 V CB 2.607 34.391 31.823 -0.065 0.000 1.025 96 V HN 0.310 nan 8.190 nan 0.000 0.432 97 A N 4.213 127.108 122.820 0.125 0.000 2.279 97 A HA 0.728 5.048 4.320 -0.000 0.000 0.306 97 A C -1.255 176.340 177.584 0.018 0.000 1.300 97 A CA -1.544 50.543 52.037 0.083 0.000 0.925 97 A CB 0.414 19.463 19.000 0.082 0.000 1.152 97 A HN 0.815 nan 8.150 nan 0.000 0.544 98 P HA -0.144 nan 4.420 nan 0.000 0.222 98 P C 1.162 178.332 177.300 -0.216 0.000 1.147 98 P CA 1.412 64.230 63.100 -0.471 0.000 0.790 98 P CB 0.010 31.059 31.700 -1.085 0.000 0.780 99 E N 0.283 120.422 120.200 -0.102 0.000 2.409 99 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 99 E C 1.337 177.872 176.600 -0.108 0.000 1.024 99 E CA 0.863 57.217 56.400 -0.076 0.000 0.861 99 E CB -1.442 28.241 29.700 -0.027 0.000 0.788 99 E HN 0.515 nan 8.360 nan 0.000 0.521 100 E N -0.437 119.678 120.200 -0.142 0.000 2.481 100 E HA 0.127 4.477 4.350 -0.000 0.000 0.198 100 E C -0.102 176.173 176.600 -0.541 0.000 1.027 100 E CA 0.005 56.216 56.400 -0.315 0.000 0.900 100 E CB 0.182 29.659 29.700 -0.371 0.000 0.993 100 E HN 0.608 nan 8.360 nan 0.000 0.482 101 H N 0.362 119.334 119.070 -0.164 0.000 2.782 101 H HA 0.253 4.809 4.556 -0.000 0.000 0.347 101 H C -2.648 172.515 175.328 -0.275 0.000 1.038 101 H CA -2.375 53.565 56.048 -0.181 0.000 1.255 101 H CB 1.690 31.369 29.762 -0.139 0.000 1.623 101 H HN -0.108 nan 8.280 nan 0.000 0.525 102 P HA -0.004 nan 4.420 nan 0.000 0.264 102 P C -0.332 176.783 177.300 -0.307 0.000 1.183 102 P CA 0.381 63.134 63.100 -0.579 0.000 0.763 102 P CB 0.547 31.468 31.700 -1.297 0.000 0.807 103 T N 4.079 118.557 114.554 -0.127 0.000 2.840 103 T HA 0.433 4.783 4.350 -0.000 0.000 0.287 103 T C -0.417 174.480 174.700 0.328 0.000 0.991 103 T CA -0.480 61.663 62.100 0.073 0.000 0.964 103 T CB 0.481 69.314 68.868 -0.059 0.000 0.954 103 T HN 0.236 nan 8.240 nan 0.000 0.438 104 L N 5.351 126.798 121.223 0.374 0.000 2.264 104 L HA 0.649 4.989 4.340 -0.000 0.000 0.289 104 L C -1.142 175.818 176.870 0.150 0.000 1.044 104 L CA -0.629 54.400 54.840 0.315 0.000 0.807 104 L CB 0.368 42.542 42.059 0.193 0.000 1.192 104 L HN 0.559 nan 8.230 nan 0.000 0.425 105 L N 3.573 124.877 121.223 0.135 0.000 2.313 105 L HA 0.661 5.001 4.340 -0.000 0.000 0.268 105 L C 0.258 177.198 176.870 0.117 0.000 1.010 105 L CA -0.708 54.195 54.840 0.105 0.000 0.814 105 L CB 2.144 44.240 42.059 0.061 0.000 1.304 105 L HN 0.618 nan 8.230 nan 0.000 0.441 106 T N -1.732 112.898 114.554 0.126 0.000 2.950 106 T HA 0.701 5.051 4.350 -0.000 0.000 0.288 106 T C -0.728 174.042 174.700 0.118 0.000 1.035 106 T CA -0.699 61.460 62.100 0.099 0.000 1.028 106 T CB 2.165 71.078 68.868 0.074 0.000 1.109 106 T HN 0.785 nan 8.240 nan 0.000 0.514 107 E N 0.374 120.623 120.200 0.081 0.000 2.433 107 E HA 0.646 4.996 4.350 -0.000 0.000 0.278 107 E C -0.891 175.726 176.600 0.028 0.000 0.976 107 E CA -1.630 54.819 56.400 0.082 0.000 0.793 107 E CB 1.589 31.346 29.700 0.096 0.000 1.311 107 E HN 0.873 nan 8.360 nan 0.000 0.460 108 A N 1.670 124.504 122.820 0.024 0.000 2.386 108 A HA 0.463 4.783 4.320 -0.000 0.000 0.248 108 A C -2.250 175.266 177.584 -0.113 0.000 1.082 108 A CA -1.196 50.812 52.037 -0.049 0.000 0.789 108 A CB -0.445 18.564 19.000 0.014 0.000 1.025 108 A HN 0.471 nan 8.150 nan 0.000 0.490 109 P HA 0.208 nan 4.420 nan 0.000 0.266 109 P C 0.110 177.329 177.300 -0.136 0.000 1.195 109 P CA 0.376 63.318 63.100 -0.263 0.000 0.768 109 P CB 0.150 31.543 31.700 -0.512 0.000 0.838 110 L N -1.793 119.405 121.223 -0.042 0.000 4.232 110 L HA -0.271 4.069 4.340 -0.000 0.000 0.415 110 L C 0.472 177.371 176.870 0.048 0.000 1.168 110 L CA -0.056 54.794 54.840 0.017 0.000 0.966 110 L CB -2.050 40.031 42.059 0.037 0.000 2.052 110 L HN 0.484 nan 8.230 nan 0.000 0.887 111 N N 1.905 120.636 118.700 0.052 0.000 2.447 111 N HA 0.233 4.973 4.740 -0.000 0.000 0.263 111 N C -2.035 173.542 175.510 0.111 0.000 1.226 111 N CA -0.873 52.232 53.050 0.092 0.000 0.906 111 N CB 0.682 39.231 38.487 0.104 0.000 1.060 111 N HN -0.003 nan 8.380 nan 0.000 0.468 112 P HA 0.097 nan 4.420 nan 0.000 0.267 112 P C 0.530 177.924 177.300 0.156 0.000 1.200 112 P CA 0.037 63.211 63.100 0.123 0.000 0.772 112 P CB 0.429 32.207 31.700 0.130 0.000 0.855 113 K N 1.956 122.436 120.400 0.132 0.000 2.103 113 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 113 K C 2.074 178.833 176.600 0.265 0.000 1.048 113 K CA 2.178 58.594 56.287 0.216 0.000 0.930 113 K CB -1.681 30.808 32.500 -0.020 0.000 0.716 113 K HN 0.561 nan 8.250 nan 0.000 0.444 114 A N 1.297 124.223 122.820 0.176 0.000 1.972 114 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 114 A C 2.251 179.929 177.584 0.157 0.000 1.169 114 A CA 1.667 53.792 52.037 0.147 0.000 0.635 114 A CB -0.487 18.588 19.000 0.125 0.000 0.810 114 A HN 0.684 nan 8.150 nan 0.000 0.446 115 N N -0.260 118.588 118.700 0.247 0.000 2.080 115 N HA -0.181 4.559 4.740 -0.000 0.000 0.189 115 N C 2.050 177.749 175.510 0.315 0.000 1.036 115 N CA 1.573 54.860 53.050 0.394 0.000 0.846 115 N CB -0.177 38.542 38.487 0.388 0.000 1.015 115 N HN 0.644 nan 8.380 nan 0.000 0.423 116 R N 1.169 121.810 120.500 0.235 0.000 2.120 116 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 116 R C 1.500 177.844 176.300 0.073 0.000 1.123 116 R CA 1.097 57.294 56.100 0.163 0.000 0.975 116 R CB -0.599 29.776 30.300 0.125 0.000 0.866 116 R HN 0.333 nan 8.270 nan 0.000 0.446 117 E N 1.148 121.382 120.200 0.056 0.000 2.077 117 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 117 E C 1.930 178.513 176.600 -0.029 0.000 0.989 117 E CA 1.318 57.721 56.400 0.006 0.000 0.800 117 E CB 0.012 29.739 29.700 0.045 0.000 0.746 117 E HN 0.103 nan 8.360 nan 0.000 0.452 118 K N 0.886 121.194 120.400 -0.153 0.000 2.057 118 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 118 K C 1.895 178.334 176.600 -0.269 0.000 1.050 118 K CA 1.271 57.299 56.287 -0.432 0.000 0.935 118 K CB -0.140 31.659 32.500 -1.169 0.000 0.715 118 K HN 0.057 nan 8.250 nan 0.000 0.439 119 M N -0.189 119.395 119.600 -0.027 0.000 2.082 119 M HA -0.198 4.282 4.480 -0.000 0.000 0.258 119 M C 1.918 178.234 176.300 0.026 0.000 1.069 119 M CA 2.267 57.691 55.300 0.207 0.000 1.102 119 M CB -0.563 32.215 32.600 0.297 0.000 1.336 119 M HN 0.121 nan 8.290 nan 0.000 0.404 120 T N -0.379 114.197 114.554 0.038 0.000 2.737 120 T HA -0.221 4.129 4.350 -0.000 0.000 0.265 120 T C 1.718 176.457 174.700 0.064 0.000 1.038 120 T CA 1.474 63.616 62.100 0.071 0.000 1.144 120 T CB -0.344 68.626 68.868 0.171 0.000 0.866 120 T HN 0.463 nan 8.240 nan 0.000 0.434 121 Q N 0.327 120.186 119.800 0.099 0.000 2.077 121 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 121 Q C 2.303 178.302 176.000 -0.002 0.000 0.989 121 Q CA 1.618 57.478 55.803 0.095 0.000 0.853 121 Q CB -0.336 28.457 28.738 0.092 0.000 0.907 121 Q HN 0.541 nan 8.270 nan 0.000 0.418 122 I N 0.044 120.624 120.570 0.016 0.000 2.252 122 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 122 I C 2.422 178.578 176.117 0.065 0.000 1.102 122 I CA 0.701 62.047 61.300 0.076 0.000 1.385 122 I CB -0.210 37.961 38.000 0.284 0.000 1.064 122 I HN 0.342 nan 8.210 nan 0.000 0.414 123 M N -0.256 119.318 119.600 -0.044 0.000 2.117 123 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 123 M C 2.353 178.484 176.300 -0.283 0.000 1.065 123 M CA 2.089 57.297 55.300 -0.154 0.000 1.114 123 M CB -1.030 31.304 32.600 -0.443 0.000 1.361 123 M HN 0.149 nan 8.290 nan 0.000 0.408 124 F N 0.415 120.200 119.950 -0.275 0.000 2.187 124 F HA -0.061 4.466 4.527 -0.000 0.000 0.295 124 F C 2.436 178.087 175.800 -0.248 0.000 1.091 124 F CA 1.030 58.795 58.000 -0.391 0.000 1.308 124 F CB -0.486 37.920 39.000 -0.990 0.000 1.030 124 F HN 0.250 nan 8.300 nan 0.000 0.487 125 E N -0.928 119.248 120.200 -0.041 0.000 2.140 125 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 125 E C 1.936 178.498 176.600 -0.064 0.000 0.973 125 E CA 1.478 57.875 56.400 -0.005 0.000 0.829 125 E CB -0.180 29.542 29.700 0.037 0.000 0.781 125 E HN 0.267 nan 8.360 nan 0.000 0.466 126 T N 0.256 114.721 114.554 -0.148 0.000 2.901 126 T HA 0.021 4.371 4.350 -0.000 0.000 0.252 126 T C 1.165 175.603 174.700 -0.437 0.000 1.035 126 T CA 0.658 62.547 62.100 -0.352 0.000 1.142 126 T CB -0.060 68.471 68.868 -0.561 0.000 0.869 126 T HN 0.028 nan 8.240 nan 0.000 0.442 127 F N 1.369 121.326 119.950 0.012 0.000 2.749 127 F HA 0.363 4.890 4.527 -0.000 0.000 0.300 127 F C 0.883 176.627 175.800 -0.093 0.000 1.103 127 F CA -0.563 57.427 58.000 -0.017 0.000 1.342 127 F CB -0.383 38.609 39.000 -0.012 0.000 1.098 127 F HN 0.025 nan 8.300 nan 0.000 0.586 128 N N 0.705 119.426 118.700 0.036 0.000 2.735 128 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 128 N C -0.186 175.313 175.510 -0.018 0.000 1.083 128 N CA 0.832 53.896 53.050 0.023 0.000 0.703 128 N CB -1.868 36.634 38.487 0.025 0.000 1.005 128 N HN 0.242 nan 8.380 nan 0.000 0.550 129 V N -1.535 118.308 119.914 -0.120 0.000 2.843 129 V HA 0.215 4.335 4.120 -0.000 0.000 0.305 129 V C -0.488 175.564 176.094 -0.070 0.000 1.065 129 V CA -0.780 61.398 62.300 -0.203 0.000 1.116 129 V CB 0.856 32.444 31.823 -0.392 0.000 0.968 129 V HN -0.042 nan 8.190 nan 0.000 0.487 130 P HA 0.229 nan 4.420 nan 0.000 0.225 130 P C 0.293 177.640 177.300 0.079 0.000 1.156 130 P CA 1.508 64.609 63.100 0.002 0.000 0.787 130 P CB 0.376 32.020 31.700 -0.093 0.000 0.802 131 A N -0.960 121.844 122.820 -0.027 0.000 2.608 131 A HA 0.747 5.067 4.320 -0.000 0.000 0.292 131 A C -1.223 176.339 177.584 -0.036 0.000 1.066 131 A CA -0.536 51.540 52.037 0.065 0.000 0.676 131 A CB 1.430 20.339 19.000 -0.152 0.000 1.277 131 A HN 0.028 nan 8.150 nan 0.000 0.413 132 M N 0.795 120.562 119.600 0.278 0.000 2.644 132 M HA 0.727 5.207 4.480 -0.000 0.000 0.273 132 M C -2.483 174.191 176.300 0.623 0.000 1.253 132 M CA -0.436 55.049 55.300 0.308 0.000 0.852 132 M CB 2.197 34.676 32.600 -0.202 0.000 1.708 132 M HN 1.171 nan 8.290 nan 0.000 0.471 133 Y N 0.873 121.394 120.300 0.367 0.000 2.581 133 Y HA 0.659 5.209 4.550 -0.000 0.000 0.337 133 Y C -1.668 174.319 175.900 0.144 0.000 1.108 133 Y CA -0.536 57.699 58.100 0.226 0.000 1.033 133 Y CB 1.863 40.414 38.460 0.151 0.000 1.318 133 Y HN 0.500 nan 8.280 nan 0.000 0.459 134 V N 2.092 121.901 119.914 -0.175 0.000 2.487 134 V HA 0.991 5.111 4.120 -0.000 0.000 0.298 134 V C -0.512 175.554 176.094 -0.047 0.000 1.028 134 V CA -0.606 61.673 62.300 -0.035 0.000 0.860 134 V CB 0.866 32.672 31.823 -0.028 0.000 0.991 134 V HN 0.968 nan 8.190 nan 0.000 0.427 135 A N 4.578 127.476 122.820 0.130 0.000 2.374 135 A HA 0.889 5.209 4.320 -0.000 0.000 0.317 135 A C -0.463 177.150 177.584 0.049 0.000 1.094 135 A CA -0.892 51.232 52.037 0.145 0.000 0.765 135 A CB 1.153 20.266 19.000 0.189 0.000 1.268 135 A HN 0.871 nan 8.150 nan 0.000 0.438 136 I N 2.117 122.694 120.570 0.012 0.000 2.598 136 I HA -0.052 4.118 4.170 -0.000 0.000 0.284 136 I C 1.467 177.539 176.117 -0.075 0.000 1.140 136 I CA 0.156 61.434 61.300 -0.036 0.000 1.420 136 I CB 0.841 38.808 38.000 -0.055 0.000 1.387 136 I HN 0.904 nan 8.210 nan 0.000 0.553 137 Q N 4.790 124.555 119.800 -0.058 0.000 2.045 137 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 137 Q C 2.293 178.238 176.000 -0.091 0.000 0.991 137 Q CA 2.342 58.114 55.803 -0.052 0.000 0.851 137 Q CB -0.201 28.527 28.738 -0.018 0.000 0.911 137 Q HN 0.912 nan 8.270 nan 0.000 0.418 138 A N 0.114 122.870 122.820 -0.106 0.000 1.933 138 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 138 A C 2.339 179.810 177.584 -0.187 0.000 1.175 138 A CA 1.463 53.431 52.037 -0.114 0.000 0.628 138 A CB -0.710 18.231 19.000 -0.099 0.000 0.814 138 A HN 0.234 nan 8.150 nan 0.000 0.444 139 V N 0.164 119.924 119.914 -0.257 0.000 2.343 139 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 139 V C 2.554 178.203 176.094 -0.741 0.000 1.051 139 V CA 1.931 63.939 62.300 -0.487 0.000 1.036 139 V CB -0.786 30.762 31.823 -0.457 0.000 0.654 139 V HN 0.580 nan 8.190 nan 0.000 0.451 140 L N 0.820 121.766 121.223 -0.461 0.000 2.042 140 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 140 L C 2.805 179.566 176.870 -0.183 0.000 1.076 140 L CA 1.953 56.603 54.840 -0.317 0.000 0.749 140 L CB -0.857 41.109 42.059 -0.156 0.000 0.893 140 L HN 0.583 nan 8.230 nan 0.000 0.432 141 S N 0.296 115.914 115.700 -0.137 0.000 2.370 141 S HA -0.238 4.232 4.470 -0.000 0.000 0.226 141 S C 1.984 176.552 174.600 -0.054 0.000 1.033 141 S CA 1.311 59.477 58.200 -0.058 0.000 1.011 141 S CB -0.648 62.529 63.200 -0.039 0.000 0.852 141 S HN 0.294 nan 8.310 nan 0.000 0.457 142 L N 0.497 121.648 121.223 -0.120 0.000 2.017 142 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 142 L C 2.344 179.242 176.870 0.048 0.000 1.073 142 L CA 1.764 56.566 54.840 -0.063 0.000 0.745 142 L CB -1.019 40.968 42.059 -0.119 0.000 0.894 142 L HN 0.278 nan 8.230 nan 0.000 0.432 143 Y N 0.008 120.263 120.300 -0.074 0.000 2.165 143 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 143 Y C 2.636 178.496 175.900 -0.067 0.000 1.155 143 Y CA 0.710 58.756 58.100 -0.091 0.000 1.164 143 Y CB -1.668 36.712 38.460 -0.133 0.000 0.978 143 Y HN 0.314 nan 8.280 nan 0.000 0.513 144 A N -0.235 122.648 122.820 0.104 0.000 2.019 144 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 144 A C 2.369 179.985 177.584 0.054 0.000 1.164 144 A CA 1.817 53.892 52.037 0.062 0.000 0.644 144 A CB -0.946 18.089 19.000 0.058 0.000 0.805 144 A HN 0.467 nan 8.150 nan 0.000 0.449 145 S N -1.609 114.122 115.700 0.052 0.000 2.607 145 S HA 0.349 4.819 4.470 -0.000 0.000 0.224 145 S C 1.296 175.920 174.600 0.039 0.000 0.969 145 S CA 1.038 59.264 58.200 0.043 0.000 0.927 145 S CB -0.493 62.729 63.200 0.037 0.000 0.772 145 S HN 1.964 nan 8.310 nan 0.000 0.533 146 G N 1.747 110.572 108.800 0.041 0.000 2.142 146 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.225 146 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.225 146 G C -0.127 174.784 174.900 0.018 0.000 1.015 146 G CA 0.021 45.133 45.100 0.020 0.000 0.716 146 G HN 0.993 nan 8.290 nan 0.000 0.508 147 R N -2.347 118.178 120.500 0.043 0.000 2.781 147 R HA 0.767 5.107 4.340 -0.000 0.000 0.269 147 R C 0.526 176.876 176.300 0.082 0.000 1.025 147 R CA -0.079 56.042 56.100 0.035 0.000 0.914 147 R CB 0.612 30.931 30.300 0.030 0.000 1.236 147 R HN 0.475 nan 8.270 nan 0.000 0.465 148 T N -2.950 111.627 114.554 0.038 0.000 3.040 148 T HA 0.223 4.573 4.350 -0.000 0.000 0.266 148 T C -0.112 174.592 174.700 0.007 0.000 1.005 148 T CA -0.053 62.087 62.100 0.068 0.000 0.906 148 T CB 0.322 69.176 68.868 -0.023 0.000 1.082 148 T HN 0.495 nan 8.240 nan 0.000 0.531 149 T N 1.087 115.639 114.554 -0.003 0.000 2.881 149 T HA 0.746 5.096 4.350 -0.000 0.000 0.290 149 T C -0.132 174.596 174.700 0.047 0.000 1.000 149 T CA -0.181 61.928 62.100 0.015 0.000 0.978 149 T CB 1.624 70.485 68.868 -0.012 0.000 0.997 149 T HN 0.712 nan 8.240 nan 0.000 0.443 150 G N 1.472 110.307 108.800 0.058 0.000 2.324 150 G HA2 0.433 4.393 3.960 -0.000 0.000 0.293 150 G HA3 0.433 4.393 3.960 -0.000 0.000 0.293 150 G C -2.172 172.737 174.900 0.016 0.000 1.297 150 G CA -0.815 44.310 45.100 0.041 0.000 0.853 150 G HN 0.842 nan 8.290 nan 0.000 0.535 151 I N 0.563 121.134 120.570 0.001 0.000 2.436 151 I HA 0.655 4.825 4.170 -0.000 0.000 0.289 151 I C -0.661 175.449 176.117 -0.011 0.000 1.010 151 I CA -1.039 60.249 61.300 -0.021 0.000 1.098 151 I CB 1.659 39.628 38.000 -0.051 0.000 1.266 151 I HN 0.362 nan 8.210 nan 0.000 0.434 152 V N 7.793 127.696 119.914 -0.019 0.000 2.481 152 V HA 0.332 4.452 4.120 -0.000 0.000 0.286 152 V C -0.300 175.794 176.094 -0.000 0.000 1.042 152 V CA -0.652 61.641 62.300 -0.012 0.000 0.928 152 V CB 1.616 33.420 31.823 -0.031 0.000 0.986 152 V HN 0.542 nan 8.190 nan 0.000 0.462 153 L N 4.526 125.755 121.223 0.011 0.000 2.276 153 L HA 0.606 4.946 4.340 -0.000 0.000 0.286 153 L C -0.651 176.230 176.870 0.019 0.000 1.024 153 L CA 0.155 55.004 54.840 0.014 0.000 0.826 153 L CB 1.116 43.183 42.059 0.012 0.000 1.211 153 L HN 0.669 nan 8.230 nan 0.000 0.422 154 D N 2.865 123.286 120.400 0.035 0.000 2.381 154 D HA 0.433 5.073 4.640 -0.000 0.000 0.235 154 D C -1.326 175.001 176.300 0.044 0.000 1.068 154 D CA 0.079 54.103 54.000 0.039 0.000 0.832 154 D CB 1.617 42.445 40.800 0.048 0.000 1.101 154 D HN 0.402 nan 8.370 nan 0.000 0.515 155 S N 2.495 118.208 115.700 0.023 0.000 2.707 155 S HA 0.754 5.224 4.470 -0.000 0.000 0.303 155 S C 0.081 174.687 174.600 0.011 0.000 1.132 155 S CA -0.401 57.806 58.200 0.012 0.000 1.046 155 S CB 0.829 64.030 63.200 0.003 0.000 1.004 155 S HN 0.525 nan 8.310 nan 0.000 0.483 156 G N 2.604 111.412 108.800 0.013 0.000 3.247 156 G HA2 0.274 4.234 3.960 -0.000 0.000 0.163 156 G HA3 0.274 4.234 3.960 -0.000 0.000 0.163 156 G C 0.103 175.003 174.900 -0.001 0.000 1.206 156 G CA -0.101 45.000 45.100 0.003 0.000 0.918 156 G HN 0.616 nan 8.290 nan 0.000 0.625 157 D N -1.572 118.824 120.400 -0.006 0.000 2.301 157 D HA 0.160 4.800 4.640 -0.000 0.000 0.206 157 D C 2.046 178.341 176.300 -0.009 0.000 0.979 157 D CA 1.393 55.386 54.000 -0.013 0.000 0.874 157 D CB 0.154 40.939 40.800 -0.026 0.000 0.968 157 D HN 0.368 nan 8.370 nan 0.000 0.510 158 G N -0.696 108.109 108.800 0.007 0.000 2.727 158 G HA2 0.321 4.281 3.960 -0.000 0.000 0.207 158 G HA3 0.321 4.281 3.960 -0.000 0.000 0.207 158 G C -0.178 174.811 174.900 0.148 0.000 1.060 158 G CA 0.122 45.248 45.100 0.044 0.000 0.814 158 G HN 0.183 nan 8.290 nan 0.000 0.576 159 V N 0.169 120.124 119.914 0.067 0.000 3.087 159 V HA 0.729 4.849 4.120 -0.000 0.000 0.306 159 V C -1.423 174.632 176.094 -0.065 0.000 1.187 159 V CA -0.390 61.904 62.300 -0.012 0.000 0.999 159 V CB 2.438 34.264 31.823 0.004 0.000 1.049 159 V HN 0.047 nan 8.190 nan 0.000 0.431 160 T N 3.666 118.110 114.554 -0.183 0.000 2.841 160 T HA 0.711 5.061 4.350 -0.000 0.000 0.283 160 T C -1.397 173.125 174.700 -0.296 0.000 1.000 160 T CA -0.253 61.758 62.100 -0.147 0.000 0.977 160 T CB 1.076 69.874 68.868 -0.116 0.000 0.979 160 T HN 0.803 nan 8.240 nan 0.000 0.446 161 H N 1.160 120.209 119.070 -0.035 0.000 2.768 161 H HA 0.473 5.029 4.556 -0.000 0.000 0.371 161 H C -0.262 175.040 175.328 -0.044 0.000 1.151 161 H CA -0.825 55.199 56.048 -0.039 0.000 1.165 161 H CB 1.314 31.057 29.762 -0.031 0.000 1.722 161 H HN 0.338 nan 8.280 nan 0.000 0.543 162 N N 1.508 120.257 118.700 0.082 0.000 2.419 162 N HA 0.302 5.042 4.740 -0.000 0.000 0.277 162 N C -1.245 174.273 175.510 0.014 0.000 1.006 162 N CA -0.291 52.774 53.050 0.025 0.000 0.923 162 N CB 2.124 40.601 38.487 -0.016 0.000 1.140 162 N HN 0.188 nan 8.380 nan 0.000 0.488 163 V N 4.500 124.405 119.914 -0.014 0.000 2.398 163 V HA 0.315 4.435 4.120 -0.000 0.000 0.282 163 V C -2.299 173.763 176.094 -0.053 0.000 1.014 163 V CA -1.612 60.661 62.300 -0.045 0.000 0.838 163 V CB 1.667 33.452 31.823 -0.064 0.000 1.018 163 V HN 0.504 nan 8.190 nan 0.000 0.432 164 P HA 0.517 nan 4.420 nan 0.000 0.280 164 P C -0.762 176.527 177.300 -0.019 0.000 1.244 164 P CA -0.095 62.974 63.100 -0.052 0.000 0.784 164 P CB 1.305 32.952 31.700 -0.088 0.000 0.913 165 I N 3.204 123.789 120.570 0.025 0.000 2.569 165 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 165 I C -1.014 175.198 176.117 0.158 0.000 1.088 165 I CA -0.887 60.449 61.300 0.059 0.000 1.047 165 I CB 2.082 40.073 38.000 -0.015 0.000 1.237 165 I HN 0.268 nan 8.210 nan 0.000 0.421 166 Y N 5.447 125.780 120.300 0.056 0.000 2.338 166 Y HA 0.334 4.884 4.550 -0.000 0.000 0.333 166 Y C 0.293 176.266 175.900 0.123 0.000 0.968 166 Y CA -0.650 57.496 58.100 0.077 0.000 1.123 166 Y CB 1.075 39.584 38.460 0.080 0.000 1.165 166 Y HN 0.620 nan 8.280 nan 0.000 0.452 167 E N 4.220 124.194 120.200 -0.377 0.000 2.440 167 E HA -0.255 4.095 4.350 -0.000 0.000 0.246 167 E C 1.015 177.581 176.600 -0.056 0.000 1.165 167 E CA 1.450 57.701 56.400 -0.248 0.000 0.726 167 E CB -1.461 28.069 29.700 -0.285 0.000 1.271 167 E HN 1.273 nan 8.360 nan 0.000 0.397 168 G N -1.423 107.316 108.800 -0.102 0.000 2.194 168 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.236 168 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.236 168 G C -0.170 174.393 174.900 -0.561 0.000 0.987 168 G CA 0.229 45.167 45.100 -0.270 0.000 0.635 168 G HN 0.232 nan 8.290 nan 0.000 0.520 169 Y N 0.964 121.326 120.300 0.103 0.000 2.376 169 Y HA 0.719 5.269 4.550 -0.000 0.000 0.340 169 Y C 0.643 176.581 175.900 0.064 0.000 0.965 169 Y CA -0.539 57.614 58.100 0.087 0.000 1.078 169 Y CB 1.850 40.370 38.460 0.100 0.000 1.193 169 Y HN 0.441 nan 8.280 nan 0.000 0.452 170 A N 3.559 126.468 122.820 0.148 0.000 2.445 170 A HA 0.499 4.819 4.320 -0.000 0.000 0.242 170 A C -0.576 177.055 177.584 0.079 0.000 1.075 170 A CA -0.359 51.716 52.037 0.063 0.000 0.777 170 A CB 0.085 19.090 19.000 0.009 0.000 1.013 170 A HN 0.832 nan 8.150 nan 0.000 0.493 171 L N 3.457 124.681 121.223 0.002 0.000 2.321 171 L HA 0.265 4.605 4.340 -0.000 0.000 0.272 171 L C -1.721 175.042 176.870 -0.177 0.000 1.050 171 L CA -1.585 53.221 54.840 -0.056 0.000 0.893 171 L CB 1.422 43.402 42.059 -0.131 0.000 1.272 171 L HN 0.531 nan 8.230 nan 0.000 0.435 172 P HA -0.193 nan 4.420 nan 0.000 0.216 172 P C 1.236 178.508 177.300 -0.046 0.000 1.150 172 P CA 1.493 64.581 63.100 -0.021 0.000 0.837 172 P CB -0.014 31.716 31.700 0.050 0.000 0.786 173 H N -1.307 117.764 119.070 0.001 0.000 2.489 173 H HA 0.157 4.713 4.556 -0.000 0.000 0.293 173 H C 1.405 176.725 175.328 -0.014 0.000 1.066 173 H CA 1.285 57.329 56.048 -0.007 0.000 1.305 173 H CB -0.829 28.926 29.762 -0.012 0.000 1.386 173 H HN 0.093 nan 8.280 nan 0.000 0.551 174 A N 0.811 123.336 122.820 -0.492 0.000 2.390 174 A HA 0.298 4.618 4.320 -0.000 0.000 0.232 174 A C 0.500 177.982 177.584 -0.170 0.000 1.233 174 A CA -0.523 51.328 52.037 -0.310 0.000 0.907 174 A CB -0.070 18.675 19.000 -0.425 0.000 0.967 174 A HN 0.290 nan 8.150 nan 0.000 0.512 175 I N 0.922 121.416 120.570 -0.126 0.000 2.588 175 I HA 0.278 4.448 4.170 -0.000 0.000 0.283 175 I C 0.651 176.764 176.117 -0.007 0.000 1.119 175 I CA 0.261 61.532 61.300 -0.049 0.000 1.419 175 I CB 1.318 39.303 38.000 -0.025 0.000 1.394 175 I HN 0.332 nan 8.210 nan 0.000 0.562 176 M N 6.944 126.554 119.600 0.016 0.000 2.294 176 M HA 0.629 5.109 4.480 -0.000 0.000 0.335 176 M C -0.388 175.926 176.300 0.024 0.000 1.079 176 M CA -0.673 54.629 55.300 0.003 0.000 0.982 176 M CB 1.542 34.123 32.600 -0.032 0.000 1.651 176 M HN 0.714 nan 8.290 nan 0.000 0.437 177 R N 2.845 123.321 120.500 -0.040 0.000 2.445 177 R HA 0.869 5.209 4.340 -0.000 0.000 0.308 177 R C -2.086 174.081 176.300 -0.223 0.000 0.961 177 R CA -0.624 55.345 56.100 -0.218 0.000 0.862 177 R CB 1.344 31.555 30.300 -0.148 0.000 1.144 177 R HN 0.957 nan 8.270 nan 0.000 0.447 178 L N 3.795 124.845 121.223 -0.289 0.000 2.376 178 L HA 0.400 4.740 4.340 -0.000 0.000 0.275 178 L C -1.301 175.426 176.870 -0.238 0.000 0.987 178 L CA -0.275 54.437 54.840 -0.214 0.000 0.828 178 L CB 1.956 43.914 42.059 -0.168 0.000 1.249 178 L HN 0.622 nan 8.230 nan 0.000 0.409 179 D N 5.892 126.148 120.400 -0.240 0.000 2.845 179 D HA 0.285 4.925 4.640 -0.000 0.000 0.235 179 D C -0.782 175.425 176.300 -0.155 0.000 1.158 179 D CA 0.719 54.553 54.000 -0.277 0.000 0.990 179 D CB -0.101 40.425 40.800 -0.457 0.000 1.094 179 D HN 0.434 nan 8.370 nan 0.000 0.486 180 L N 0.428 121.579 121.223 -0.119 0.000 2.476 180 L HA 0.693 5.033 4.340 -0.000 0.000 0.269 180 L C -1.118 175.715 176.870 -0.061 0.000 0.965 180 L CA -0.294 54.497 54.840 -0.081 0.000 0.845 180 L CB 1.260 43.261 42.059 -0.098 0.000 1.259 180 L HN 0.188 nan 8.230 nan 0.000 0.403 181 A N 2.894 125.698 122.820 -0.026 0.000 3.136 181 A HA 0.649 4.969 4.320 -0.000 0.000 0.299 181 A C 0.804 178.397 177.584 0.014 0.000 1.197 181 A CA 0.169 52.202 52.037 -0.007 0.000 0.640 181 A CB -0.001 18.998 19.000 -0.000 0.000 1.440 181 A HN 0.741 nan 8.150 nan 0.000 0.614 182 G N -0.211 108.604 108.800 0.024 0.000 2.440 182 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 182 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 182 G C 1.669 176.582 174.900 0.022 0.000 1.154 182 G CA 2.710 47.833 45.100 0.038 0.000 0.767 182 G HN 1.437 nan 8.290 nan 0.000 0.552 183 R N 0.534 121.033 120.500 -0.001 0.000 2.096 183 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 183 R C 1.992 178.292 176.300 -0.001 0.000 1.127 183 R CA 1.848 57.938 56.100 -0.016 0.000 0.968 183 R CB -1.550 28.721 30.300 -0.049 0.000 0.861 183 R HN 0.489 nan 8.270 nan 0.000 0.440 184 D N 1.008 121.411 120.400 0.005 0.000 2.117 184 D HA -0.007 4.633 4.640 -0.000 0.000 0.197 184 D C 2.193 178.519 176.300 0.043 0.000 0.987 184 D CA 1.735 55.742 54.000 0.011 0.000 0.829 184 D CB -0.158 40.634 40.800 -0.013 0.000 0.961 184 D HN 0.343 nan 8.370 nan 0.000 0.460 185 L N 0.864 122.115 121.223 0.047 0.000 2.056 185 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 185 L C 2.649 179.566 176.870 0.079 0.000 1.078 185 L CA 1.053 55.944 54.840 0.086 0.000 0.749 185 L CB -0.861 41.253 42.059 0.092 0.000 0.901 185 L HN 0.000 nan 8.230 nan 0.000 0.433 186 T N -0.655 113.923 114.554 0.040 0.000 2.684 186 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 186 T C 1.462 176.160 174.700 -0.004 0.000 1.036 186 T CA 1.689 63.787 62.100 -0.003 0.000 1.148 186 T CB -0.259 68.599 68.868 -0.017 0.000 0.863 186 T HN 0.310 nan 8.240 nan 0.000 0.436 187 D N -0.108 120.308 120.400 0.027 0.000 2.144 187 D HA -0.066 4.574 4.640 -0.000 0.000 0.199 187 D C 1.695 178.044 176.300 0.081 0.000 0.984 187 D CA 0.829 54.852 54.000 0.040 0.000 0.834 187 D CB -0.403 40.421 40.800 0.040 0.000 0.955 187 D HN 0.400 nan 8.370 nan 0.000 0.465 188 Y N 1.075 121.352 120.300 -0.038 0.000 2.200 188 Y HA -0.121 4.429 4.550 -0.000 0.000 0.290 188 Y C 2.057 177.919 175.900 -0.064 0.000 1.137 188 Y CA 0.750 58.825 58.100 -0.042 0.000 1.163 188 Y CB -0.477 37.955 38.460 -0.048 0.000 0.988 188 Y HN -0.080 nan 8.280 nan 0.000 0.518 189 L N 0.073 121.211 121.223 -0.142 0.000 2.046 189 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 189 L C 2.237 178.965 176.870 -0.236 0.000 1.077 189 L CA 1.866 56.547 54.840 -0.264 0.000 0.747 189 L CB -0.760 41.176 42.059 -0.204 0.000 0.896 189 L HN 0.309 nan 8.230 nan 0.000 0.432 190 M N -0.753 118.758 119.600 -0.148 0.000 2.080 190 M HA -0.285 4.195 4.480 -0.000 0.000 0.260 190 M C 2.338 178.635 176.300 -0.004 0.000 1.068 190 M CA 2.180 57.441 55.300 -0.066 0.000 1.109 190 M CB -0.469 32.136 32.600 0.009 0.000 1.342 190 M HN 0.221 nan 8.290 nan 0.000 0.405 191 K N 1.303 121.680 120.400 -0.039 0.000 2.002 191 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 191 K C 1.790 178.343 176.600 -0.077 0.000 1.048 191 K CA 1.845 58.117 56.287 -0.024 0.000 0.930 191 K CB -0.351 32.157 32.500 0.013 0.000 0.714 191 K HN 0.535 nan 8.250 nan 0.000 0.438 192 I N -1.433 118.999 120.570 -0.231 0.000 2.439 192 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 192 I C 1.831 177.885 176.117 -0.104 0.000 1.139 192 I CA 0.960 62.118 61.300 -0.237 0.000 1.438 192 I CB -0.276 37.442 38.000 -0.470 0.000 1.085 192 I HN 0.065 nan 8.210 nan 0.000 0.427 193 L N 1.083 122.276 121.223 -0.051 0.000 2.141 193 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 193 L C 2.672 179.701 176.870 0.266 0.000 1.094 193 L CA 1.530 56.456 54.840 0.143 0.000 0.763 193 L CB -0.839 41.289 42.059 0.115 0.000 0.908 193 L HN 0.286 nan 8.230 nan 0.000 0.437 194 T N -0.734 113.937 114.554 0.194 0.000 2.777 194 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 194 T C 1.694 176.425 174.700 0.053 0.000 1.040 194 T CA 1.264 63.452 62.100 0.146 0.000 1.141 194 T CB -0.148 68.788 68.868 0.113 0.000 0.868 194 T HN 0.376 nan 8.240 nan 0.000 0.444 195 E N 0.569 120.781 120.200 0.020 0.000 2.160 195 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 195 E C 2.335 178.915 176.600 -0.033 0.000 0.991 195 E CA 0.707 57.101 56.400 -0.010 0.000 0.810 195 E CB -0.088 29.601 29.700 -0.018 0.000 0.742 195 E HN 0.124 nan 8.360 nan 0.000 0.466 196 R N -0.125 120.356 120.500 -0.032 0.000 2.189 196 R HA -0.082 4.258 4.340 -0.000 0.000 0.223 196 R C 1.234 177.413 176.300 -0.201 0.000 1.092 196 R CA 1.600 57.649 56.100 -0.086 0.000 0.989 196 R CB -0.061 30.223 30.300 -0.027 0.000 0.876 196 R HN 0.247 nan 8.270 nan 0.000 0.457 197 G N -3.276 105.414 108.800 -0.183 0.000 2.227 197 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.168 197 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.168 197 G C -0.354 174.388 174.900 -0.262 0.000 1.006 197 G CA -0.107 44.854 45.100 -0.232 0.000 0.684 197 G HN 0.187 nan 8.290 nan 0.000 0.489 198 Y N 0.886 121.188 120.300 0.004 0.000 2.286 198 Y HA 0.718 5.268 4.550 -0.000 0.000 0.347 198 Y C 1.092 176.923 175.900 -0.115 0.000 1.351 198 Y CA -0.288 57.779 58.100 -0.056 0.000 1.640 198 Y CB 1.032 39.521 38.460 0.048 0.000 1.560 198 Y HN 0.127 nan 8.280 nan 0.000 0.574 199 S N 0.669 116.291 115.700 -0.131 0.000 2.746 199 S HA 0.529 4.999 4.470 -0.000 0.000 0.273 199 S C -1.841 172.526 174.600 -0.389 0.000 1.172 199 S CA -0.500 57.605 58.200 -0.159 0.000 1.116 199 S CB -0.733 62.394 63.200 -0.121 0.000 1.057 199 S HN 0.392 nan 8.310 nan 0.000 0.483 200 F N 4.457 124.427 119.950 0.033 0.000 2.434 200 F HA 0.388 4.915 4.527 -0.000 0.000 0.367 200 F C 0.916 176.717 175.800 0.001 0.000 1.093 200 F CA -0.573 57.430 58.000 0.005 0.000 1.085 200 F CB 1.759 40.748 39.000 -0.019 0.000 1.322 200 F HN 0.433 nan 8.300 nan 0.000 0.452 201 V N -1.804 118.183 119.914 0.122 0.000 3.294 201 V HA 0.180 4.300 4.120 -0.000 0.000 0.255 201 V C 0.693 176.823 176.094 0.060 0.000 1.528 201 V CA 0.419 62.765 62.300 0.077 0.000 1.086 201 V CB 0.119 31.966 31.823 0.041 0.000 0.906 201 V HN 0.506 nan 8.190 nan 0.000 0.433 202 T N -0.484 114.105 114.554 0.058 0.000 2.847 202 T HA 0.312 4.662 4.350 -0.000 0.000 0.279 202 T C 1.487 176.218 174.700 0.052 0.000 0.984 202 T CA 0.741 62.867 62.100 0.044 0.000 0.988 202 T CB 1.174 70.061 68.868 0.031 0.000 1.040 202 T HN 0.623 nan 8.240 nan 0.000 0.528 203 T N -1.135 113.443 114.554 0.041 0.000 2.788 203 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 203 T C 2.293 177.022 174.700 0.047 0.000 1.044 203 T CA 1.011 63.135 62.100 0.041 0.000 1.139 203 T CB -1.014 67.876 68.868 0.038 0.000 0.867 203 T HN 0.834 nan 8.240 nan 0.000 0.454 204 A N 1.725 124.573 122.820 0.048 0.000 1.969 204 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 204 A C 2.273 179.906 177.584 0.082 0.000 1.169 204 A CA 1.453 53.522 52.037 0.054 0.000 0.635 204 A CB -0.617 18.410 19.000 0.045 0.000 0.810 204 A HN 0.661 nan 8.150 nan 0.000 0.445 205 E N -0.820 119.444 120.200 0.107 0.000 2.208 205 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 205 E C 2.201 178.891 176.600 0.150 0.000 0.988 205 E CA 0.815 57.336 56.400 0.201 0.000 0.828 205 E CB -0.111 29.738 29.700 0.248 0.000 0.763 205 E HN 0.631 nan 8.360 nan 0.000 0.478 206 R N 1.138 121.688 120.500 0.083 0.000 2.081 206 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 206 R C 1.833 178.135 176.300 0.004 0.000 1.131 206 R CA 1.334 57.451 56.100 0.029 0.000 0.960 206 R CB 0.104 30.418 30.300 0.024 0.000 0.856 206 R HN 0.037 nan 8.270 nan 0.000 0.436 207 E N 0.655 120.871 120.200 0.026 0.000 2.110 207 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 207 E C 2.088 178.695 176.600 0.013 0.000 0.988 207 E CA 1.230 57.643 56.400 0.021 0.000 0.804 207 E CB -0.191 29.531 29.700 0.037 0.000 0.745 207 E HN 0.489 nan 8.360 nan 0.000 0.458 208 I N 0.583 121.173 120.570 0.034 0.000 2.226 208 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 208 I C 2.409 178.437 176.117 -0.147 0.000 1.100 208 I CA 0.748 62.067 61.300 0.031 0.000 1.374 208 I CB -0.223 37.862 38.000 0.143 0.000 1.057 208 I HN -0.081 nan 8.210 nan 0.000 0.413 209 V N 0.673 120.455 119.914 -0.221 0.000 2.515 209 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 209 V C 2.593 178.543 176.094 -0.240 0.000 1.058 209 V CA 1.616 63.686 62.300 -0.384 0.000 1.064 209 V CB -0.774 30.795 31.823 -0.423 0.000 0.675 209 V HN 0.393 nan 8.190 nan 0.000 0.461 210 R N 0.218 120.639 120.500 -0.131 0.000 2.091 210 R HA -0.248 4.092 4.340 -0.000 0.000 0.238 210 R C 2.087 178.338 176.300 -0.082 0.000 1.136 210 R CA 2.311 58.362 56.100 -0.082 0.000 0.959 210 R CB -0.364 29.912 30.300 -0.041 0.000 0.856 210 R HN 0.592 nan 8.270 nan 0.000 0.437 211 D N -0.066 120.289 120.400 -0.074 0.000 2.117 211 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 211 D C 1.871 178.112 176.300 -0.098 0.000 0.987 211 D CA 1.309 55.292 54.000 -0.028 0.000 0.829 211 D CB 0.019 40.864 40.800 0.075 0.000 0.961 211 D HN 0.278 nan 8.370 nan 0.000 0.460 212 I N 0.268 120.644 120.570 -0.325 0.000 2.163 212 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 212 I C 2.496 178.487 176.117 -0.211 0.000 1.085 212 I CA 1.082 62.088 61.300 -0.490 0.000 1.347 212 I CB -0.348 37.197 38.000 -0.757 0.000 1.044 212 I HN 0.068 nan 8.210 nan 0.000 0.408 213 K N 1.353 121.657 120.400 -0.160 0.000 2.032 213 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 213 K C 1.886 178.490 176.600 0.006 0.000 1.048 213 K CA 1.875 58.141 56.287 -0.035 0.000 0.927 213 K CB -0.070 32.424 32.500 -0.009 0.000 0.712 213 K HN 0.357 nan 8.250 nan 0.000 0.441 214 E N -0.168 120.005 120.200 -0.046 0.000 2.274 214 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 214 E C 1.750 178.333 176.600 -0.029 0.000 0.996 214 E CA 0.897 57.253 56.400 -0.073 0.000 0.840 214 E CB 0.226 29.885 29.700 -0.069 0.000 0.772 214 E HN 0.292 nan 8.360 nan 0.000 0.491 215 K N -0.269 120.137 120.400 0.010 0.000 2.276 215 K HA 0.158 4.478 4.320 -0.000 0.000 0.198 215 K C 1.577 178.222 176.600 0.075 0.000 1.052 215 K CA 0.353 56.671 56.287 0.051 0.000 0.984 215 K CB 0.595 33.157 32.500 0.103 0.000 0.836 215 K HN 0.019 nan 8.250 nan 0.000 0.490 216 L N -0.208 121.061 121.223 0.077 0.000 2.878 216 L HA 0.218 4.558 4.340 -0.000 0.000 0.253 216 L C 0.260 177.250 176.870 0.199 0.000 1.135 216 L CA -0.411 54.500 54.840 0.117 0.000 0.943 216 L CB 0.962 43.067 42.059 0.077 0.000 1.307 216 L HN 0.058 nan 8.230 nan 0.000 0.545 217 C N 0.647 120.071 119.300 0.207 0.000 2.595 217 C HA 0.426 4.886 4.460 -0.000 0.000 0.384 217 C C -0.055 175.213 174.990 0.463 0.000 1.289 217 C CA -0.311 58.875 59.018 0.280 0.000 2.372 217 C CB -0.068 27.862 27.740 0.317 0.000 2.593 217 C HN 0.406 nan 8.230 nan 0.000 0.639 218 Y N -1.696 118.750 120.300 0.244 0.000 2.677 218 Y HA 0.646 5.196 4.550 -0.000 0.000 0.334 218 Y C -1.283 174.716 175.900 0.165 0.000 1.196 218 Y CA -1.306 56.936 58.100 0.235 0.000 1.059 218 Y CB 0.364 38.922 38.460 0.164 0.000 1.315 218 Y HN 0.272 nan 8.280 nan 0.000 0.455 219 V N 2.992 123.050 119.914 0.239 0.000 2.383 219 V HA 0.696 4.816 4.120 -0.000 0.000 0.275 219 V C 0.501 176.668 176.094 0.122 0.000 1.036 219 V CA -0.219 62.139 62.300 0.096 0.000 0.889 219 V CB 0.646 32.564 31.823 0.158 0.000 0.985 219 V HN 1.010 nan 8.190 nan 0.000 0.459 220 A N 4.316 127.117 122.820 -0.031 0.000 2.425 220 A HA 0.406 4.726 4.320 -0.000 0.000 0.249 220 A C 0.914 178.443 177.584 -0.092 0.000 1.084 220 A CA -0.282 51.708 52.037 -0.078 0.000 0.781 220 A CB 0.325 19.111 19.000 -0.357 0.000 1.019 220 A HN 0.868 nan 8.150 nan 0.000 0.490 221 L N 0.753 121.932 121.223 -0.074 0.000 2.141 221 L HA 0.083 4.423 4.340 -0.000 0.000 0.209 221 L C 0.378 177.172 176.870 -0.126 0.000 1.094 221 L CA 2.151 56.931 54.840 -0.100 0.000 0.763 221 L CB -0.278 41.742 42.059 -0.066 0.000 0.908 221 L HN 0.810 nan 8.230 nan 0.000 0.437 222 D N -2.621 117.709 120.400 -0.117 0.000 2.736 222 D HA 0.097 4.737 4.640 -0.000 0.000 0.243 222 D C 0.508 176.760 176.300 -0.079 0.000 1.304 222 D CA -0.483 53.467 54.000 -0.084 0.000 0.934 222 D CB 0.711 41.466 40.800 -0.074 0.000 1.382 222 D HN 0.009 nan 8.370 nan 0.000 0.571 223 F N 3.426 123.293 119.950 -0.138 0.000 2.095 223 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 223 F C 1.899 177.670 175.800 -0.048 0.000 1.104 223 F CA 2.010 59.962 58.000 -0.080 0.000 1.232 223 F CB 0.079 39.101 39.000 0.037 0.000 0.987 223 F HN 0.590 nan 8.300 nan 0.000 0.475 224 E N 0.000 120.178 120.200 -0.037 0.000 2.047 224 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 224 E C 2.038 178.533 176.600 -0.174 0.000 0.987 224 E CA 1.642 57.971 56.400 -0.119 0.000 0.799 224 E CB -0.428 29.286 29.700 0.024 0.000 0.752 224 E HN 0.611 nan 8.360 nan 0.000 0.449 225 N N -0.092 118.524 118.700 -0.140 0.000 2.094 225 N HA -0.220 4.520 4.740 -0.000 0.000 0.191 225 N C 1.830 177.215 175.510 -0.207 0.000 1.023 225 N CA 1.234 54.201 53.050 -0.139 0.000 0.857 225 N CB -0.091 38.326 38.487 -0.116 0.000 1.013 225 N HN 0.128 nan 8.380 nan 0.000 0.426 226 E N 0.586 120.572 120.200 -0.356 0.000 2.106 226 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 226 E C 1.924 178.316 176.600 -0.347 0.000 0.984 226 E CA 0.888 56.957 56.400 -0.552 0.000 0.806 226 E CB 0.093 29.059 29.700 -1.222 0.000 0.750 226 E HN 0.212 nan 8.360 nan 0.000 0.458 227 M N -0.159 119.265 119.600 -0.293 0.000 2.159 227 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 227 M C 2.265 178.530 176.300 -0.057 0.000 1.063 227 M CA 1.566 56.812 55.300 -0.090 0.000 1.110 227 M CB -1.108 31.309 32.600 -0.306 0.000 1.374 227 M HN 0.225 nan 8.290 nan 0.000 0.411 228 A N -0.236 122.528 122.820 -0.093 0.000 1.898 228 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 228 A C 2.318 179.883 177.584 -0.032 0.000 1.181 228 A CA 2.164 54.169 52.037 -0.053 0.000 0.620 228 A CB -1.085 17.882 19.000 -0.055 0.000 0.819 228 A HN 0.462 nan 8.150 nan 0.000 0.442 229 T N 0.411 114.939 114.554 -0.044 0.000 2.684 229 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 229 T C 2.192 176.904 174.700 0.020 0.000 1.036 229 T CA 1.703 63.792 62.100 -0.019 0.000 1.148 229 T CB -0.451 68.395 68.868 -0.036 0.000 0.863 229 T HN 0.593 nan 8.240 nan 0.000 0.436 230 A N 1.171 124.024 122.820 0.056 0.000 1.969 230 A HA 0.225 4.545 4.320 -0.000 0.000 0.218 230 A C 2.543 180.154 177.584 0.045 0.000 1.169 230 A CA 1.639 53.730 52.037 0.091 0.000 0.635 230 A CB -0.842 18.264 19.000 0.177 0.000 0.810 230 A HN 0.508 nan 8.150 nan 0.000 0.445 231 A N -0.159 122.675 122.820 0.024 0.000 2.066 231 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 231 A C 2.146 179.735 177.584 0.008 0.000 1.157 231 A CA 1.873 53.916 52.037 0.010 0.000 0.670 231 A CB -0.406 18.595 19.000 0.001 0.000 0.804 231 A HN 0.985 nan 8.150 nan 0.000 0.453 232 S N -1.590 114.115 115.700 0.008 0.000 2.603 232 S HA 0.369 4.839 4.470 -0.000 0.000 0.232 232 S C 0.361 174.965 174.600 0.007 0.000 1.016 232 S CA 0.505 58.708 58.200 0.004 0.000 0.976 232 S CB -0.311 62.888 63.200 -0.002 0.000 0.921 232 S HN 1.051 nan 8.310 nan 0.000 0.516 233 S N 0.678 116.386 115.700 0.014 0.000 2.588 233 S HA 0.551 5.021 4.470 -0.000 0.000 0.269 233 S C 0.081 174.696 174.600 0.026 0.000 1.157 233 S CA -0.005 58.205 58.200 0.016 0.000 0.824 233 S CB 1.041 64.248 63.200 0.012 0.000 1.126 233 S HN 0.480 nan 8.310 nan 0.000 0.464 234 S N 0.104 115.820 115.700 0.026 0.000 2.597 234 S HA 0.102 4.572 4.470 -0.000 0.000 0.224 234 S C 1.519 176.143 174.600 0.039 0.000 0.955 234 S CA 0.388 58.608 58.200 0.035 0.000 0.933 234 S CB -0.711 62.507 63.200 0.030 0.000 0.788 234 S HN 1.211 nan 8.310 nan 0.000 0.488 235 S N 1.775 117.495 115.700 0.034 0.000 2.442 235 S HA 0.097 4.567 4.470 -0.000 0.000 0.236 235 S C 1.405 176.030 174.600 0.042 0.000 1.007 235 S CA 0.490 58.707 58.200 0.028 0.000 0.965 235 S CB -0.700 62.508 63.200 0.014 0.000 0.773 235 S HN 0.613 nan 8.310 nan 0.000 0.504 236 L N 0.535 121.804 121.223 0.076 0.000 2.640 236 L HA 0.337 4.677 4.340 -0.000 0.000 0.230 236 L C 0.380 177.330 176.870 0.132 0.000 1.123 236 L CA -0.042 54.874 54.840 0.127 0.000 0.900 236 L CB -0.125 42.068 42.059 0.222 0.000 1.146 236 L HN 0.265 nan 8.230 nan 0.000 0.484 237 E N 1.645 121.901 120.200 0.093 0.000 2.338 237 E HA 0.246 4.596 4.350 -0.000 0.000 0.272 237 E C -0.345 176.303 176.600 0.079 0.000 1.029 237 E CA 0.016 56.468 56.400 0.086 0.000 0.872 237 E CB 0.990 30.732 29.700 0.070 0.000 1.015 237 E HN -0.022 nan 8.360 nan 0.000 0.417 238 K N 1.314 121.765 120.400 0.086 0.000 2.426 238 K HA 0.403 4.723 4.320 -0.000 0.000 0.251 238 K C -0.775 175.880 176.600 0.091 0.000 0.941 238 K CA -0.758 55.579 56.287 0.082 0.000 0.808 238 K CB 2.296 34.851 32.500 0.092 0.000 1.265 238 K HN 0.320 nan 8.250 nan 0.000 0.432 239 S N 1.014 116.765 115.700 0.085 0.000 2.585 239 S HA 0.423 4.893 4.470 -0.000 0.000 0.277 239 S C -1.122 173.557 174.600 0.132 0.000 1.241 239 S CA -0.467 57.786 58.200 0.090 0.000 1.041 239 S CB 0.404 63.635 63.200 0.051 0.000 0.987 239 S HN 0.496 nan 8.310 nan 0.000 0.512 240 Y N 1.457 121.749 120.300 -0.014 0.000 2.396 240 Y HA 0.345 4.895 4.550 -0.000 0.000 0.332 240 Y C -0.587 175.301 175.900 -0.021 0.000 1.034 240 Y CA -0.580 57.505 58.100 -0.024 0.000 1.057 240 Y CB 1.121 39.551 38.460 -0.050 0.000 1.220 240 Y HN 0.668 nan 8.280 nan 0.000 0.440 241 E N 6.571 126.452 120.200 -0.531 0.000 2.167 241 E HA 0.374 4.724 4.350 -0.000 0.000 0.284 241 E C -0.935 175.444 176.600 -0.369 0.000 1.016 241 E CA -0.452 55.754 56.400 -0.324 0.000 0.817 241 E CB 0.740 30.298 29.700 -0.237 0.000 1.080 241 E HN 0.739 nan 8.360 nan 0.000 0.397 242 L N 5.657 126.844 121.223 -0.059 0.000 2.466 242 L HA 0.158 4.498 4.340 -0.000 0.000 0.257 242 L C -1.434 175.436 176.870 0.000 0.000 1.189 242 L CA -1.604 53.276 54.840 0.066 0.000 0.813 242 L CB 0.087 42.218 42.059 0.121 0.000 1.118 242 L HN 0.533 nan 8.230 nan 0.000 0.471 243 P HA -0.210 nan 4.420 nan 0.000 0.216 243 P C 0.654 177.954 177.300 -0.000 0.000 1.154 243 P CA 1.383 64.490 63.100 0.012 0.000 0.865 243 P CB -0.018 31.702 31.700 0.035 0.000 0.789 244 D N -2.343 118.061 120.400 0.007 0.000 2.349 244 D HA 0.064 4.704 4.640 -0.000 0.000 0.224 244 D C 1.433 177.729 176.300 -0.006 0.000 1.029 244 D CA 0.829 54.830 54.000 0.000 0.000 0.879 244 D CB -0.708 40.094 40.800 0.003 0.000 0.906 244 D HN 0.284 nan 8.370 nan 0.000 0.528 245 G N -0.046 108.746 108.800 -0.014 0.000 2.213 245 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.226 245 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.226 245 G C 0.113 175.005 174.900 -0.013 0.000 0.992 245 G CA 0.090 45.178 45.100 -0.021 0.000 0.632 245 G HN 0.587 nan 8.290 nan 0.000 0.511 246 Q N 0.628 120.429 119.800 0.001 0.000 2.315 246 Q HA 0.507 4.847 4.340 -0.000 0.000 0.289 246 Q C 0.254 176.264 176.000 0.017 0.000 1.044 246 Q CA 0.562 56.374 55.803 0.015 0.000 0.920 246 Q CB 0.878 29.630 28.738 0.024 0.000 1.214 246 Q HN 1.207 nan 8.270 nan 0.000 0.392 247 V N 5.584 125.515 119.914 0.027 0.000 2.398 247 V HA 0.509 4.629 4.120 -0.000 0.000 0.286 247 V C -0.095 176.037 176.094 0.064 0.000 1.026 247 V CA -0.665 61.655 62.300 0.032 0.000 0.868 247 V CB 0.993 32.831 31.823 0.025 0.000 0.982 247 V HN 0.812 nan 8.190 nan 0.000 0.443 248 I N 1.532 122.134 120.570 0.054 0.000 3.023 248 I HA 0.917 5.087 4.170 -0.000 0.000 0.312 248 I C -0.120 176.047 176.117 0.083 0.000 1.056 248 I CA -0.718 60.589 61.300 0.012 0.000 1.033 248 I CB 2.340 40.096 38.000 -0.408 0.000 1.233 248 I HN 0.388 nan 8.210 nan 0.000 0.462 249 T N 4.156 118.814 114.554 0.174 0.000 2.792 249 T HA 0.521 4.871 4.350 -0.000 0.000 0.280 249 T C -0.538 174.256 174.700 0.156 0.000 0.990 249 T CA -0.250 61.947 62.100 0.162 0.000 0.960 249 T CB 1.262 70.233 68.868 0.171 0.000 0.939 249 T HN 0.525 nan 8.240 nan 0.000 0.439 250 I N 2.916 123.537 120.570 0.085 0.000 2.378 250 I HA 0.644 4.814 4.170 -0.000 0.000 0.291 250 I C 0.585 176.731 176.117 0.049 0.000 0.992 250 I CA -0.101 61.223 61.300 0.040 0.000 1.154 250 I CB 0.895 38.876 38.000 -0.031 0.000 1.315 250 I HN 0.768 nan 8.210 nan 0.000 0.448 251 G N 4.474 113.286 108.800 0.021 0.000 3.345 251 G HA2 0.008 3.968 3.960 -0.000 0.000 0.202 251 G HA3 0.008 3.968 3.960 -0.000 0.000 0.202 251 G C 0.676 175.546 174.900 -0.051 0.000 1.740 251 G CA 0.250 45.364 45.100 0.024 0.000 0.806 251 G HN 0.645 nan 8.290 nan 0.000 0.718 252 N N 1.072 119.684 118.700 -0.147 0.000 2.443 252 N HA -0.046 4.694 4.740 -0.000 0.000 0.184 252 N C 1.410 176.426 175.510 -0.823 0.000 1.037 252 N CA 1.540 54.270 53.050 -0.534 0.000 0.896 252 N CB -0.327 37.904 38.487 -0.427 0.000 0.959 252 N HN 0.470 nan 8.380 nan 0.000 0.442 253 E N 0.702 120.641 120.200 -0.434 0.000 2.209 253 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 253 E C 1.852 178.222 176.600 -0.383 0.000 0.993 253 E CA 0.914 57.075 56.400 -0.398 0.000 0.819 253 E CB -0.162 29.382 29.700 -0.261 0.000 0.745 253 E HN 0.466 nan 8.360 nan 0.000 0.477 254 R N -0.218 120.106 120.500 -0.294 0.000 2.103 254 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 254 R C 2.042 178.159 176.300 -0.304 0.000 1.142 254 R CA 1.897 57.905 56.100 -0.153 0.000 0.960 254 R CB -0.429 29.942 30.300 0.118 0.000 0.858 254 R HN 0.417 nan 8.270 nan 0.000 0.439 255 F N -1.360 118.322 119.950 -0.446 0.000 2.678 255 F HA 0.342 4.869 4.527 -0.000 0.000 0.291 255 F C 1.785 177.442 175.800 -0.238 0.000 1.123 255 F CA -0.458 57.222 58.000 -0.533 0.000 1.395 255 F CB -0.191 38.345 39.000 -0.773 0.000 1.121 255 F HN -0.322 nan 8.300 nan 0.000 0.592 256 R N 0.327 120.440 120.500 -0.644 0.000 2.096 256 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 256 R C 2.397 178.596 176.300 -0.169 0.000 1.127 256 R CA 1.442 57.348 56.100 -0.323 0.000 0.968 256 R CB -1.077 28.975 30.300 -0.413 0.000 0.861 256 R HN 0.588 nan 8.270 nan 0.000 0.440 257 C N 1.677 120.864 119.300 -0.188 0.000 2.418 257 C HA -0.021 4.439 4.460 -0.000 0.000 0.280 257 C C -0.486 174.450 174.990 -0.090 0.000 1.223 257 C CA 0.884 59.877 59.018 -0.041 0.000 1.736 257 C CB -1.006 26.667 27.740 -0.111 0.000 2.056 257 C HN 0.306 nan 8.230 nan 0.000 0.459 258 P HA -0.039 nan 4.420 nan 0.000 0.233 258 P C 1.108 178.320 177.300 -0.147 0.000 1.167 258 P CA 1.468 64.302 63.100 -0.443 0.000 0.770 258 P CB -0.316 30.754 31.700 -1.050 0.000 0.837 259 E N 0.681 120.842 120.200 -0.066 0.000 2.219 259 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 259 E C 1.634 178.264 176.600 0.050 0.000 0.998 259 E CA 1.713 58.132 56.400 0.032 0.000 0.818 259 E CB -1.310 28.318 29.700 -0.120 0.000 0.741 259 E HN 0.129 nan 8.360 nan 0.000 0.477 260 T N 0.702 115.223 114.554 -0.054 0.000 2.778 260 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 260 T C 1.719 176.393 174.700 -0.044 0.000 1.050 260 T CA 1.283 63.353 62.100 -0.050 0.000 1.137 260 T CB -0.236 68.510 68.868 -0.203 0.000 0.860 260 T HN 0.186 nan 8.240 nan 0.000 0.468 261 L N -0.579 120.591 121.223 -0.089 0.000 2.083 261 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 261 L C 2.071 178.774 176.870 -0.278 0.000 1.083 261 L CA 1.370 56.078 54.840 -0.221 0.000 0.752 261 L CB -0.509 41.338 42.059 -0.354 0.000 0.899 261 L HN 0.256 nan 8.230 nan 0.000 0.433 262 F N -1.241 118.724 119.950 0.024 0.000 2.473 262 F HA 0.026 4.552 4.527 -0.000 0.000 0.294 262 F C 1.388 177.256 175.800 0.114 0.000 1.103 262 F CA 0.202 58.257 58.000 0.091 0.000 1.442 262 F CB 0.184 39.156 39.000 -0.046 0.000 1.097 262 F HN 0.006 nan 8.300 nan 0.000 0.547 263 Q N 0.101 120.019 119.800 0.196 0.000 3.090 263 Q HA 0.315 4.655 4.340 -0.000 0.000 0.241 263 Q C -2.345 173.674 176.000 0.031 0.000 0.958 263 Q CA -2.264 53.595 55.803 0.093 0.000 0.715 263 Q CB 1.034 29.808 28.738 0.060 0.000 1.298 263 Q HN -0.082 nan 8.270 nan 0.000 0.468 264 P HA -0.078 nan 4.420 nan 0.000 0.223 264 P C 0.659 177.889 177.300 -0.118 0.000 1.144 264 P CA 0.989 64.042 63.100 -0.080 0.000 0.783 264 P CB 0.451 32.099 31.700 -0.087 0.000 0.771 265 S N -1.464 114.138 115.700 -0.164 0.000 2.442 265 S HA -0.121 4.349 4.470 -0.000 0.000 0.236 265 S C 1.321 175.772 174.600 -0.248 0.000 1.007 265 S CA 0.878 58.948 58.200 -0.216 0.000 0.965 265 S CB -1.089 61.953 63.200 -0.264 0.000 0.773 265 S HN 0.131 nan 8.310 nan 0.000 0.504 266 F N 1.691 121.517 119.950 -0.208 0.000 2.250 266 F HA -0.035 4.492 4.527 -0.000 0.000 0.301 266 F C 1.656 177.244 175.800 -0.353 0.000 1.077 266 F CA 0.710 58.549 58.000 -0.268 0.000 1.348 266 F CB -0.402 38.377 39.000 -0.368 0.000 1.040 266 F HN 0.295 nan 8.300 nan 0.000 0.509 267 I N -3.618 116.831 120.570 -0.201 0.000 3.877 267 I HA 0.541 4.711 4.170 -0.000 0.000 0.332 267 I C 1.247 177.308 176.117 -0.093 0.000 1.525 267 I CA 0.369 61.562 61.300 -0.177 0.000 1.146 267 I CB -0.066 37.792 38.000 -0.237 0.000 1.137 267 I HN 0.100 nan 8.210 nan 0.000 0.424 268 G N 1.821 110.568 108.800 -0.089 0.000 2.143 268 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 268 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 268 G C 0.073 174.928 174.900 -0.075 0.000 0.991 268 G CA 0.256 45.313 45.100 -0.071 0.000 0.689 268 G HN 0.476 nan 8.290 nan 0.000 0.522 269 M N 0.325 119.871 119.600 -0.089 0.000 2.188 269 M HA 0.340 4.820 4.480 -0.000 0.000 0.357 269 M C 1.175 177.422 176.300 -0.088 0.000 1.204 269 M CA -0.284 54.965 55.300 -0.085 0.000 1.095 269 M CB 1.293 33.838 32.600 -0.092 0.000 1.604 269 M HN 0.044 nan 8.290 nan 0.000 0.464 270 E N 0.623 120.777 120.200 -0.077 0.000 2.478 270 E HA 0.005 4.354 4.350 -0.000 0.000 0.194 270 E C 0.820 177.377 176.600 -0.072 0.000 1.045 270 E CA -0.066 56.290 56.400 -0.073 0.000 0.868 270 E CB 0.531 30.194 29.700 -0.061 0.000 0.885 270 E HN 0.770 nan 8.360 nan 0.000 0.505 271 S N 0.734 116.388 115.700 -0.077 0.000 2.558 271 S HA 0.257 4.727 4.470 -0.000 0.000 0.287 271 S C 0.539 175.093 174.600 -0.078 0.000 1.321 271 S CA 0.080 58.233 58.200 -0.078 0.000 1.048 271 S CB 0.465 63.612 63.200 -0.089 0.000 0.844 271 S HN 0.516 nan 8.310 nan 0.000 0.512 272 A N 3.931 126.703 122.820 -0.080 0.000 2.555 272 A HA 0.487 4.807 4.320 -0.000 0.000 0.233 272 A C 1.026 178.547 177.584 -0.106 0.000 1.060 272 A CA 0.204 52.183 52.037 -0.098 0.000 0.759 272 A CB -0.618 18.320 19.000 -0.104 0.000 0.995 272 A HN 1.190 nan 8.150 nan 0.000 0.506 273 G N 0.114 108.851 108.800 -0.106 0.000 2.651 273 G HA2 0.384 4.344 3.960 -0.000 0.000 0.260 273 G HA3 0.384 4.344 3.960 -0.000 0.000 0.260 273 G C 1.044 175.875 174.900 -0.116 0.000 1.216 273 G CA -0.052 45.018 45.100 -0.049 0.000 0.913 273 G HN 1.215 nan 8.290 nan 0.000 0.535 274 I N -1.573 118.927 120.570 -0.118 0.000 2.454 274 I HA -0.179 3.991 4.170 -0.000 0.000 0.254 274 I C 2.282 178.399 176.117 0.001 0.000 1.156 274 I CA 1.707 62.926 61.300 -0.135 0.000 1.433 274 I CB -0.575 37.258 38.000 -0.278 0.000 1.082 274 I HN 0.630 nan 8.210 nan 0.000 0.432 275 H N 1.567 120.639 119.070 0.003 0.000 2.389 275 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 275 H C 1.570 176.972 175.328 0.124 0.000 1.081 275 H CA 1.704 57.834 56.048 0.137 0.000 1.345 275 H CB -0.899 29.017 29.762 0.256 0.000 1.393 275 H HN 0.521 nan 8.280 nan 0.000 0.520 276 E N 0.640 120.529 120.200 -0.517 0.000 2.072 276 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 276 E C 2.446 179.014 176.600 -0.053 0.000 0.982 276 E CA 1.790 58.023 56.400 -0.278 0.000 0.803 276 E CB 0.031 29.498 29.700 -0.389 0.000 0.755 276 E HN 0.731 nan 8.360 nan 0.000 0.453 277 T N -1.154 113.349 114.554 -0.085 0.000 2.788 277 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 277 T C 2.063 176.749 174.700 -0.022 0.000 1.044 277 T CA 1.600 63.670 62.100 -0.050 0.000 1.139 277 T CB -0.606 68.220 68.868 -0.070 0.000 0.867 277 T HN -0.032 nan 8.240 nan 0.000 0.454 278 T N 0.871 115.429 114.554 0.006 0.000 2.674 278 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 278 T C 1.480 176.185 174.700 0.009 0.000 1.039 278 T CA 1.534 63.642 62.100 0.014 0.000 1.150 278 T CB -0.681 68.224 68.868 0.062 0.000 0.864 278 T HN 0.540 nan 8.240 nan 0.000 0.427 279 Y N 2.839 123.117 120.300 -0.036 0.000 2.128 279 Y HA -0.201 4.348 4.550 -0.000 0.000 0.284 279 Y C 2.222 178.093 175.900 -0.048 0.000 1.154 279 Y CA 1.412 59.498 58.100 -0.023 0.000 1.149 279 Y CB -0.550 37.936 38.460 0.043 0.000 0.976 279 Y HN 0.107 nan 8.280 nan 0.000 0.505 280 N N -0.407 118.264 118.700 -0.049 0.000 2.166 280 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 280 N C 2.168 177.575 175.510 -0.172 0.000 1.019 280 N CA 1.413 54.385 53.050 -0.129 0.000 0.856 280 N CB -0.728 37.748 38.487 -0.019 0.000 0.993 280 N HN 0.411 nan 8.380 nan 0.000 0.426 281 S N 0.630 116.246 115.700 -0.140 0.000 2.355 281 S HA 0.039 4.509 4.470 -0.000 0.000 0.222 281 S C 2.003 176.491 174.600 -0.186 0.000 1.031 281 S CA 0.508 58.625 58.200 -0.139 0.000 0.993 281 S CB -0.224 62.912 63.200 -0.107 0.000 0.859 281 S HN 0.216 nan 8.310 nan 0.000 0.453 282 I N 1.510 121.929 120.570 -0.252 0.000 2.208 282 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 282 I C 2.232 178.184 176.117 -0.275 0.000 1.097 282 I CA 1.180 62.293 61.300 -0.313 0.000 1.363 282 I CB -0.303 37.382 38.000 -0.526 0.000 1.051 282 I HN 0.363 nan 8.210 nan 0.000 0.413 283 M N -0.095 119.299 119.600 -0.344 0.000 2.557 283 M HA -0.093 4.386 4.480 -0.000 0.000 0.259 283 M C 2.076 178.293 176.300 -0.138 0.000 1.086 283 M CA 1.055 56.192 55.300 -0.271 0.000 1.096 283 M CB -0.881 31.478 32.600 -0.402 0.000 1.424 283 M HN 0.038 nan 8.290 nan 0.000 0.488 284 K N -0.705 119.629 120.400 -0.109 0.000 2.418 284 K HA 0.076 4.396 4.320 -0.000 0.000 0.195 284 K C 0.859 177.496 176.600 0.062 0.000 1.035 284 K CA 0.149 56.427 56.287 -0.015 0.000 1.003 284 K CB -0.755 31.739 32.500 -0.011 0.000 0.793 284 K HN 0.441 nan 8.250 nan 0.000 0.494 285 C N 1.643 120.940 119.300 -0.006 0.000 2.362 285 C HA 0.330 4.789 4.460 -0.000 0.000 0.363 285 C C 0.635 175.626 174.990 0.003 0.000 1.220 285 C CA -1.451 57.591 59.018 0.040 0.000 2.379 285 C CB 0.490 28.202 27.740 -0.047 0.000 2.351 285 C HN 0.519 nan 8.230 nan 0.000 0.582 286 D N 0.770 121.165 120.400 -0.007 0.000 2.586 286 D HA -0.074 4.566 4.640 -0.000 0.000 0.234 286 D C 1.055 177.324 176.300 -0.052 0.000 1.132 286 D CA 0.365 54.336 54.000 -0.049 0.000 0.860 286 D CB 0.436 41.182 40.800 -0.090 0.000 1.159 286 D HN 0.609 nan 8.370 nan 0.000 0.490 287 I N 3.461 124.011 120.570 -0.032 0.000 2.300 287 I HA -0.331 3.839 4.170 -0.000 0.000 0.252 287 I C 1.624 177.735 176.117 -0.010 0.000 1.119 287 I CA 1.525 62.818 61.300 -0.012 0.000 1.384 287 I CB 0.059 38.058 38.000 -0.001 0.000 1.062 287 I HN 0.435 nan 8.210 nan 0.000 0.426 288 D N 0.384 120.764 120.400 -0.033 0.000 2.218 288 D HA -0.172 4.468 4.640 -0.000 0.000 0.204 288 D C 1.806 178.086 176.300 -0.033 0.000 0.976 288 D CA 1.547 55.530 54.000 -0.029 0.000 0.853 288 D CB -0.145 40.628 40.800 -0.045 0.000 0.939 288 D HN 0.666 nan 8.370 nan 0.000 0.481 289 I N -3.672 116.850 120.570 -0.080 0.000 3.956 289 I HA 0.272 4.442 4.170 -0.000 0.000 0.333 289 I C 1.669 177.791 176.117 0.008 0.000 1.302 289 I CA -0.349 60.911 61.300 -0.066 0.000 1.122 289 I CB 0.167 38.006 38.000 -0.269 0.000 1.013 289 I HN -0.249 nan 8.210 nan 0.000 0.405 290 R N 2.111 122.619 120.500 0.014 0.000 2.096 290 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 290 R C 1.938 178.335 176.300 0.162 0.000 1.127 290 R CA 1.531 57.651 56.100 0.032 0.000 0.968 290 R CB -0.280 30.056 30.300 0.061 0.000 0.861 290 R HN 0.455 nan 8.270 nan 0.000 0.440 291 K N 0.383 120.897 120.400 0.190 0.000 2.097 291 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 291 K C 1.434 178.146 176.600 0.187 0.000 1.050 291 K CA 1.235 57.659 56.287 0.228 0.000 0.938 291 K CB -0.038 32.547 32.500 0.141 0.000 0.718 291 K HN 0.162 nan 8.250 nan 0.000 0.442 292 D N 1.334 121.820 120.400 0.143 0.000 2.144 292 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 292 D C 2.007 178.377 176.300 0.116 0.000 0.984 292 D CA 1.009 55.091 54.000 0.136 0.000 0.834 292 D CB -0.154 40.751 40.800 0.175 0.000 0.955 292 D HN 0.152 nan 8.370 nan 0.000 0.465 293 L N -0.586 120.684 121.223 0.078 0.000 2.027 293 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 293 L C 2.476 179.359 176.870 0.021 0.000 1.074 293 L CA 0.944 55.788 54.840 0.006 0.000 0.745 293 L CB -0.655 41.344 42.059 -0.100 0.000 0.898 293 L HN 0.044 nan 8.230 nan 0.000 0.433 294 Y N 0.193 120.527 120.300 0.056 0.000 2.256 294 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 294 Y C 2.527 178.464 175.900 0.061 0.000 1.155 294 Y CA 0.922 59.060 58.100 0.064 0.000 1.203 294 Y CB -0.199 38.301 38.460 0.067 0.000 0.980 294 Y HN 0.173 nan 8.280 nan 0.000 0.530 295 A N -0.834 122.115 122.820 0.215 0.000 2.251 295 A HA 0.050 4.370 4.320 -0.000 0.000 0.209 295 A C 0.555 178.202 177.584 0.105 0.000 1.187 295 A CA 0.420 52.542 52.037 0.141 0.000 0.823 295 A CB -0.116 18.953 19.000 0.116 0.000 0.846 295 A HN 0.368 nan 8.150 nan 0.000 0.486 296 N N 0.464 119.222 118.700 0.098 0.000 2.664 296 N HA 0.062 4.802 4.740 -0.000 0.000 0.287 296 N C -1.338 174.207 175.510 0.058 0.000 1.869 296 N CA -0.128 52.965 53.050 0.071 0.000 0.832 296 N CB 0.216 38.740 38.487 0.062 0.000 1.293 296 N HN 0.437 nan 8.380 nan 0.000 0.498 297 N N 0.872 119.613 118.700 0.069 0.000 2.402 297 N HA 0.183 4.923 4.740 -0.000 0.000 0.252 297 N C -0.757 174.786 175.510 0.054 0.000 1.118 297 N CA -0.125 52.960 53.050 0.059 0.000 0.945 297 N CB 0.891 39.429 38.487 0.085 0.000 1.147 297 N HN -0.085 nan 8.380 nan 0.000 0.495 298 V N 5.002 124.938 119.914 0.037 0.000 2.398 298 V HA 0.317 4.437 4.120 -0.000 0.000 0.286 298 V C 0.343 176.455 176.094 0.030 0.000 1.026 298 V CA -0.600 61.720 62.300 0.033 0.000 0.868 298 V CB 1.555 33.390 31.823 0.021 0.000 0.982 298 V HN 0.653 nan 8.190 nan 0.000 0.443 299 M N 4.616 124.239 119.600 0.037 0.000 2.188 299 M HA 0.554 5.034 4.480 -0.000 0.000 0.357 299 M C 0.006 176.319 176.300 0.022 0.000 1.204 299 M CA 0.035 55.357 55.300 0.035 0.000 1.095 299 M CB 1.578 34.209 32.600 0.051 0.000 1.604 299 M HN 0.766 nan 8.290 nan 0.000 0.464 300 S N 1.682 117.390 115.700 0.014 0.000 2.588 300 S HA 0.967 5.437 4.470 -0.000 0.000 0.275 300 S C -0.334 174.264 174.600 -0.003 0.000 1.130 300 S CA -0.019 58.183 58.200 0.004 0.000 0.855 300 S CB 2.263 65.466 63.200 0.004 0.000 1.116 300 S HN 1.338 nan 8.310 nan 0.000 0.472 301 G N 0.288 109.074 108.800 -0.023 0.000 2.663 301 G HA2 0.297 4.257 3.960 -0.000 0.000 0.686 301 G HA3 0.297 4.257 3.960 -0.000 0.000 0.686 301 G C 0.656 175.512 174.900 -0.073 0.000 1.246 301 G CA -0.110 44.967 45.100 -0.037 0.000 0.795 301 G HN 1.768 nan 8.290 nan 0.000 0.627 302 G N -0.945 107.795 108.800 -0.100 0.000 2.432 302 G HA2 0.063 4.023 3.960 -0.000 0.000 0.219 302 G HA3 0.063 4.023 3.960 -0.000 0.000 0.219 302 G C 1.645 176.464 174.900 -0.136 0.000 1.135 302 G CA 2.215 47.229 45.100 -0.143 0.000 0.767 302 G HN 1.301 nan 8.290 nan 0.000 0.550 303 T N 0.611 115.133 114.554 -0.054 0.000 3.148 303 T HA 0.012 4.362 4.350 -0.000 0.000 0.253 303 T C 2.377 177.146 174.700 0.115 0.000 1.134 303 T CA 1.405 63.525 62.100 0.034 0.000 1.051 303 T CB -0.130 68.788 68.868 0.084 0.000 0.959 303 T HN 0.531 nan 8.240 nan 0.000 0.525 304 T N -0.834 113.742 114.554 0.037 0.000 3.144 304 T HA 0.200 4.550 4.350 -0.000 0.000 0.249 304 T C 1.657 176.381 174.700 0.040 0.000 1.089 304 T CA -0.154 61.996 62.100 0.083 0.000 0.989 304 T CB -0.262 68.637 68.868 0.051 0.000 0.992 304 T HN 0.071 nan 8.240 nan 0.000 0.540 305 M N 0.801 120.333 119.600 -0.113 0.000 2.619 305 M HA 0.210 4.690 4.480 -0.000 0.000 0.251 305 M C -0.392 175.827 176.300 -0.136 0.000 1.106 305 M CA 0.047 55.252 55.300 -0.158 0.000 1.086 305 M CB -1.023 31.433 32.600 -0.241 0.000 1.465 305 M HN 0.333 nan 8.290 nan 0.000 0.506 306 Y N 1.666 122.001 120.300 0.058 0.000 2.632 306 Y HA 0.062 4.612 4.550 -0.000 0.000 0.329 306 Y C -1.719 174.249 175.900 0.112 0.000 1.174 306 Y CA -1.916 56.241 58.100 0.095 0.000 1.469 306 Y CB -0.814 37.716 38.460 0.117 0.000 1.242 306 Y HN 0.098 nan 8.280 nan 0.000 0.540 307 P HA 0.078 nan 4.420 nan 0.000 0.265 307 P C 0.826 178.266 177.300 0.234 0.000 1.193 307 P CA 1.425 64.637 63.100 0.187 0.000 0.765 307 P CB 0.689 32.472 31.700 0.140 0.000 0.823 308 G N 2.696 111.595 108.800 0.165 0.000 2.213 308 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.236 308 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.236 308 G C 0.907 175.895 174.900 0.147 0.000 0.991 308 G CA 0.176 45.365 45.100 0.147 0.000 0.629 308 G HN 0.554 nan 8.290 nan 0.000 0.517 309 I N 1.071 121.761 120.570 0.200 0.000 2.394 309 I HA 0.120 4.290 4.170 -0.000 0.000 0.251 309 I C 2.850 179.090 176.117 0.204 0.000 1.136 309 I CA 2.081 63.531 61.300 0.249 0.000 1.425 309 I CB -0.159 38.019 38.000 0.297 0.000 1.079 309 I HN 0.366 nan 8.210 nan 0.000 0.425 310 A N 0.159 123.065 122.820 0.145 0.000 1.873 310 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 310 A C 1.925 179.565 177.584 0.093 0.000 1.186 310 A CA 1.954 54.061 52.037 0.117 0.000 0.616 310 A CB -0.683 18.371 19.000 0.090 0.000 0.823 310 A HN 0.396 nan 8.150 nan 0.000 0.442 311 D N -0.781 119.660 120.400 0.068 0.000 2.117 311 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 311 D C 2.116 178.422 176.300 0.010 0.000 0.987 311 D CA 1.409 55.430 54.000 0.036 0.000 0.829 311 D CB -0.207 40.605 40.800 0.021 0.000 0.961 311 D HN 0.351 nan 8.370 nan 0.000 0.460 312 R N 0.167 120.663 120.500 -0.008 0.000 2.075 312 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 312 R C 2.010 178.278 176.300 -0.053 0.000 1.126 312 R CA 1.080 57.103 56.100 -0.128 0.000 0.963 312 R CB -0.640 29.477 30.300 -0.304 0.000 0.858 312 R HN 0.076 nan 8.270 nan 0.000 0.435 313 M N 0.417 120.096 119.600 0.133 0.000 2.117 313 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 313 M C 2.070 178.457 176.300 0.144 0.000 1.065 313 M CA 1.911 57.348 55.300 0.228 0.000 1.114 313 M CB -0.456 32.298 32.600 0.257 0.000 1.361 313 M HN 0.269 nan 8.290 nan 0.000 0.408 314 Q N 0.307 120.166 119.800 0.099 0.000 2.061 314 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 314 Q C 2.095 178.127 176.000 0.054 0.000 0.984 314 Q CA 2.429 58.280 55.803 0.080 0.000 0.846 314 Q CB -0.397 28.376 28.738 0.059 0.000 0.902 314 Q HN 0.615 nan 8.270 nan 0.000 0.421 315 K N -0.480 119.930 120.400 0.017 0.000 2.026 315 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 315 K C 1.836 178.433 176.600 -0.005 0.000 1.048 315 K CA 1.592 57.871 56.287 -0.013 0.000 0.929 315 K CB -0.035 32.431 32.500 -0.056 0.000 0.713 315 K HN 0.214 nan 8.250 nan 0.000 0.439 316 E N 0.741 120.938 120.200 -0.005 0.000 2.072 316 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 316 E C 2.110 178.788 176.600 0.129 0.000 0.985 316 E CA 0.756 57.170 56.400 0.024 0.000 0.801 316 E CB -0.098 29.573 29.700 -0.047 0.000 0.750 316 E HN 0.358 nan 8.360 nan 0.000 0.452 317 I N 1.394 122.067 120.570 0.171 0.000 2.286 317 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 317 I C 2.203 178.398 176.117 0.131 0.000 1.115 317 I CA 1.149 62.576 61.300 0.212 0.000 1.392 317 I CB -1.502 36.661 38.000 0.273 0.000 1.065 317 I HN 0.053 nan 8.210 nan 0.000 0.418 318 T N 1.456 116.055 114.554 0.075 0.000 2.720 318 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 318 T C 2.010 176.708 174.700 -0.004 0.000 1.037 318 T CA 1.579 63.690 62.100 0.018 0.000 1.144 318 T CB -0.242 68.632 68.868 0.009 0.000 0.864 318 T HN 0.466 nan 8.240 nan 0.000 0.444 319 A N 0.631 123.452 122.820 0.002 0.000 2.015 319 A HA 0.095 4.415 4.320 -0.000 0.000 0.219 319 A C 2.179 179.732 177.584 -0.051 0.000 1.163 319 A CA 1.033 53.059 52.037 -0.019 0.000 0.646 319 A CB -0.551 18.443 19.000 -0.010 0.000 0.806 319 A HN 0.498 nan 8.150 nan 0.000 0.448 320 L N -1.356 119.824 121.223 -0.071 0.000 2.298 320 L HA 0.205 4.545 4.340 -0.000 0.000 0.209 320 L C 1.582 178.342 176.870 -0.183 0.000 1.084 320 L CA 0.235 54.927 54.840 -0.246 0.000 0.816 320 L CB -0.318 41.486 42.059 -0.425 0.000 0.967 320 L HN 0.370 nan 8.230 nan 0.000 0.460 321 A N 0.090 122.898 122.820 -0.020 0.000 2.272 321 A HA 0.507 4.827 4.320 -0.000 0.000 0.275 321 A C -2.213 175.342 177.584 -0.048 0.000 1.096 321 A CA -1.140 50.902 52.037 0.007 0.000 0.822 321 A CB -0.434 18.413 19.000 -0.255 0.000 1.088 321 A HN -0.063 nan 8.150 nan 0.000 0.495 322 P HA 0.077 nan 4.420 nan 0.000 0.268 322 P C 0.896 178.152 177.300 -0.073 0.000 1.208 322 P CA 0.446 63.519 63.100 -0.045 0.000 0.777 322 P CB 0.638 32.319 31.700 -0.031 0.000 0.875 323 S N -0.009 115.665 115.700 -0.043 0.000 2.442 323 S HA -0.149 4.321 4.470 -0.000 0.000 0.236 323 S C 1.399 175.973 174.600 -0.043 0.000 1.007 323 S CA 1.640 59.816 58.200 -0.040 0.000 0.965 323 S CB -1.508 61.678 63.200 -0.024 0.000 0.773 323 S HN 0.610 nan 8.310 nan 0.000 0.504 324 T N -1.553 112.975 114.554 -0.044 0.000 3.129 324 T HA 0.353 4.703 4.350 -0.000 0.000 0.251 324 T C 0.334 175.000 174.700 -0.056 0.000 1.117 324 T CA -0.268 61.809 62.100 -0.038 0.000 1.034 324 T CB -0.433 68.422 68.868 -0.023 0.000 0.968 324 T HN 0.311 nan 8.240 nan 0.000 0.526 325 M N 3.210 122.747 119.600 -0.106 0.000 2.162 325 M HA 0.333 4.812 4.480 -0.000 0.000 0.356 325 M C 0.002 176.234 176.300 -0.114 0.000 1.303 325 M CA -0.519 54.683 55.300 -0.164 0.000 1.116 325 M CB 0.992 33.353 32.600 -0.397 0.000 1.632 325 M HN -0.017 nan 8.290 nan 0.000 0.469 326 K N 6.129 126.498 120.400 -0.052 0.000 2.297 326 K HA 0.526 4.846 4.320 -0.000 0.000 0.286 326 K C -1.077 175.539 176.600 0.027 0.000 1.053 326 K CA -0.080 56.206 56.287 -0.003 0.000 0.940 326 K CB -0.458 32.057 32.500 0.024 0.000 1.019 326 K HN 0.745 nan 8.250 nan 0.000 0.475 327 I N 3.654 124.248 120.570 0.040 0.000 2.498 327 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 327 I C -0.184 175.989 176.117 0.093 0.000 1.032 327 I CA -0.675 60.683 61.300 0.098 0.000 1.073 327 I CB 2.250 40.303 38.000 0.089 0.000 1.251 327 I HN 0.554 nan 8.210 nan 0.000 0.426 328 K N 6.694 127.161 120.400 0.113 0.000 2.535 328 K HA 0.549 4.869 4.320 -0.000 0.000 0.250 328 K C -1.665 174.992 176.600 0.095 0.000 0.948 328 K CA -0.614 55.726 56.287 0.089 0.000 0.796 328 K CB 1.634 34.179 32.500 0.075 0.000 1.216 328 K HN 0.393 nan 8.250 nan 0.000 0.432 329 I N 5.498 126.120 120.570 0.086 0.000 2.354 329 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 329 I C -0.239 175.919 176.117 0.069 0.000 0.989 329 I CA -0.932 60.419 61.300 0.085 0.000 1.188 329 I CB 0.970 39.027 38.000 0.095 0.000 1.342 329 I HN 0.531 nan 8.210 nan 0.000 0.457 330 I N 5.544 126.152 120.570 0.063 0.000 2.355 330 I HA 0.512 4.682 4.170 -0.000 0.000 0.288 330 I C 0.349 176.496 176.117 0.051 0.000 0.999 330 I CA -0.062 61.269 61.300 0.053 0.000 1.163 330 I CB 1.709 39.737 38.000 0.047 0.000 1.316 330 I HN 0.679 nan 8.210 nan 0.000 0.454 331 A N 7.869 130.719 122.820 0.050 0.000 2.978 331 A HA 0.705 5.025 4.320 -0.000 0.000 0.341 331 A C -2.563 175.044 177.584 0.039 0.000 1.105 331 A CA -1.306 50.760 52.037 0.048 0.000 0.819 331 A CB -0.391 18.645 19.000 0.060 0.000 1.080 331 A HN 0.383 nan 8.150 nan 0.000 0.476 332 P HA 0.219 nan 4.420 nan 0.000 0.268 332 P C -2.026 175.290 177.300 0.027 0.000 1.205 332 P CA -1.189 61.931 63.100 0.034 0.000 0.771 332 P CB 0.534 32.258 31.700 0.039 0.000 0.858 333 P HA -0.149 nan 4.420 nan 0.000 0.219 333 P C 0.625 177.937 177.300 0.020 0.000 1.146 333 P CA 1.384 64.496 63.100 0.021 0.000 0.808 333 P CB 0.042 31.759 31.700 0.028 0.000 0.779 334 E N -0.677 119.549 120.200 0.042 0.000 2.494 334 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 334 E C 1.819 178.440 176.600 0.035 0.000 1.074 334 E CA 0.047 56.490 56.400 0.073 0.000 0.867 334 E CB -0.656 29.111 29.700 0.111 0.000 0.924 334 E HN 0.407 nan 8.360 nan 0.000 0.502 335 R N 0.765 121.258 120.500 -0.012 0.000 2.285 335 R HA -0.028 4.312 4.340 -0.000 0.000 0.213 335 R C 1.222 177.461 176.300 -0.101 0.000 1.068 335 R CA 0.846 56.930 56.100 -0.027 0.000 1.004 335 R CB -0.194 30.097 30.300 -0.015 0.000 0.873 335 R HN 0.044 nan 8.270 nan 0.000 0.467 336 K N 0.053 120.305 120.400 -0.247 0.000 2.209 336 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 336 K C 0.278 176.570 176.600 -0.514 0.000 1.048 336 K CA 1.276 57.267 56.287 -0.493 0.000 0.940 336 K CB 0.034 32.009 32.500 -0.875 0.000 0.729 336 K HN 0.319 nan 8.250 nan 0.000 0.451 337 Y N -0.863 119.462 120.300 0.041 0.000 2.675 337 Y HA 0.096 4.646 4.550 -0.000 0.000 0.248 337 Y C 1.798 177.791 175.900 0.156 0.000 1.161 337 Y CA -0.589 57.564 58.100 0.089 0.000 1.203 337 Y CB 0.090 38.580 38.460 0.050 0.000 1.262 337 Y HN 0.004 nan 8.280 nan 0.000 0.544 338 S N -1.415 114.400 115.700 0.193 0.000 2.399 338 S HA -0.137 4.332 4.470 -0.000 0.000 0.231 338 S C 1.879 176.555 174.600 0.127 0.000 1.022 338 S CA 1.281 59.571 58.200 0.150 0.000 0.983 338 S CB -0.909 62.338 63.200 0.078 0.000 0.803 338 S HN 0.167 nan 8.310 nan 0.000 0.480 339 V N 0.499 120.486 119.914 0.122 0.000 2.295 339 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 339 V C 2.171 178.326 176.094 0.101 0.000 1.049 339 V CA 2.059 64.407 62.300 0.079 0.000 1.024 339 V CB -1.061 30.809 31.823 0.079 0.000 0.648 339 V HN 0.739 nan 8.190 nan 0.000 0.447 340 W N 0.527 121.860 121.300 0.054 0.000 2.335 340 W HA -0.203 4.457 4.660 -0.000 0.000 0.311 340 W C 2.264 178.803 176.519 0.034 0.000 1.213 340 W CA 2.022 59.395 57.345 0.046 0.000 1.274 340 W CB -0.252 29.244 29.460 0.059 0.000 1.148 340 W HN 0.183 nan 8.180 nan 0.000 0.498 341 I N 0.610 121.368 120.570 0.313 0.000 2.163 341 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 341 I C 2.666 178.727 176.117 -0.094 0.000 1.085 341 I CA 1.687 63.070 61.300 0.139 0.000 1.347 341 I CB -1.361 36.778 38.000 0.231 0.000 1.044 341 I HN 0.205 nan 8.210 nan 0.000 0.408 342 G N 0.444 109.212 108.800 -0.053 0.000 2.440 342 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 342 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 342 G C 1.713 176.506 174.900 -0.179 0.000 1.154 342 G CA 0.904 45.966 45.100 -0.065 0.000 0.767 342 G HN 0.516 nan 8.290 nan 0.000 0.552 343 G N 0.227 108.852 108.800 -0.291 0.000 2.402 343 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 343 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 343 G C 2.086 176.694 174.900 -0.487 0.000 1.162 343 G CA 1.569 46.436 45.100 -0.388 0.000 0.777 343 G HN 0.518 nan 8.290 nan 0.000 0.539 344 S N 0.839 116.148 115.700 -0.652 0.000 2.356 344 S HA -0.136 4.334 4.470 -0.000 0.000 0.223 344 S C 2.498 176.921 174.600 -0.295 0.000 1.032 344 S CA 1.504 59.366 58.200 -0.564 0.000 1.005 344 S CB -0.387 62.357 63.200 -0.760 0.000 0.867 344 S HN 0.545 nan 8.310 nan 0.000 0.449 345 I N -0.559 119.867 120.570 -0.241 0.000 2.439 345 I HA 0.016 4.186 4.170 -0.000 0.000 0.251 345 I C 2.296 178.262 176.117 -0.251 0.000 1.139 345 I CA 1.084 62.280 61.300 -0.174 0.000 1.438 345 I CB -0.486 37.446 38.000 -0.113 0.000 1.085 345 I HN 0.305 nan 8.210 nan 0.000 0.427 346 L N 2.306 123.311 121.223 -0.362 0.000 2.027 346 L HA 0.029 4.369 4.340 -0.000 0.000 0.206 346 L C 2.673 179.045 176.870 -0.831 0.000 1.074 346 L CA 2.145 56.619 54.840 -0.611 0.000 0.745 346 L CB -0.840 40.801 42.059 -0.697 0.000 0.898 346 L HN 0.278 nan 8.230 nan 0.000 0.433 347 A N -1.185 121.232 122.820 -0.673 0.000 2.015 347 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 347 A C 2.440 180.048 177.584 0.040 0.000 1.163 347 A CA 1.634 53.458 52.037 -0.356 0.000 0.646 347 A CB -0.922 18.058 19.000 -0.033 0.000 0.806 347 A HN 0.647 nan 8.150 nan 0.000 0.448 348 S N -1.306 114.365 115.700 -0.048 0.000 2.496 348 S HA 0.155 4.625 4.470 -0.000 0.000 0.224 348 S C 0.549 175.166 174.600 0.029 0.000 0.996 348 S CA -0.090 58.127 58.200 0.030 0.000 0.927 348 S CB -0.492 62.704 63.200 -0.007 0.000 0.774 348 S HN 0.290 nan 8.310 nan 0.000 0.524 349 L N 3.489 124.698 121.223 -0.023 0.000 2.367 349 L HA 0.340 4.679 4.340 -0.000 0.000 0.275 349 L C 1.570 178.476 176.870 0.060 0.000 1.129 349 L CA 0.353 55.184 54.840 -0.015 0.000 0.839 349 L CB 0.742 42.746 42.059 -0.091 0.000 1.133 349 L HN 0.376 nan 8.230 nan 0.000 0.453 350 S N 1.418 117.143 115.700 0.041 0.000 2.374 350 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 350 S C 1.560 176.191 174.600 0.052 0.000 1.037 350 S CA 1.624 59.856 58.200 0.053 0.000 1.024 350 S CB -1.114 62.104 63.200 0.030 0.000 0.861 350 S HN 0.875 nan 8.310 nan 0.000 0.456 351 T N -2.164 112.408 114.554 0.030 0.000 3.072 351 T HA 0.085 4.435 4.350 -0.000 0.000 0.266 351 T C 1.272 175.986 174.700 0.022 0.000 1.127 351 T CA 0.595 62.704 62.100 0.015 0.000 1.107 351 T CB -0.696 68.168 68.868 -0.008 0.000 0.910 351 T HN 0.393 nan 8.240 nan 0.000 0.513 352 F N 1.873 121.739 119.950 -0.139 0.000 2.615 352 F HA 0.188 4.715 4.527 -0.000 0.000 0.297 352 F C 2.217 177.887 175.800 -0.216 0.000 1.124 352 F CA 0.211 58.061 58.000 -0.250 0.000 1.451 352 F CB -0.169 38.608 39.000 -0.371 0.000 1.103 352 F HN 0.002 nan 8.300 nan 0.000 0.569 353 Q N 0.679 120.452 119.800 -0.045 0.000 2.226 353 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 353 Q C 2.043 178.070 176.000 0.045 0.000 0.975 353 Q CA 1.669 57.535 55.803 0.105 0.000 0.866 353 Q CB -0.826 28.030 28.738 0.196 0.000 0.915 353 Q HN 0.730 nan 8.270 nan 0.000 0.440 354 Q N -1.030 118.728 119.800 -0.071 0.000 2.436 354 Q HA 0.022 4.362 4.340 -0.000 0.000 0.209 354 Q C 1.560 177.482 176.000 -0.130 0.000 0.965 354 Q CA 0.609 56.379 55.803 -0.054 0.000 0.910 354 Q CB 0.003 28.719 28.738 -0.036 0.000 0.980 354 Q HN 0.267 nan 8.270 nan 0.000 0.491 355 M N -0.678 118.675 119.600 -0.411 0.000 2.510 355 M HA 0.115 4.595 4.480 -0.000 0.000 0.256 355 M C -0.284 175.812 176.300 -0.340 0.000 1.132 355 M CA 0.050 55.069 55.300 -0.469 0.000 1.105 355 M CB -0.068 32.018 32.600 -0.857 0.000 1.375 355 M HN 0.176 nan 8.290 nan 0.000 0.477 356 W N 1.928 123.006 121.300 -0.370 0.000 2.231 356 W HA 0.084 4.744 4.660 -0.000 0.000 0.341 356 W C 0.160 176.732 176.519 0.088 0.000 1.298 356 W CA -0.342 56.974 57.345 -0.047 0.000 1.266 356 W CB 0.038 29.483 29.460 -0.024 0.000 1.172 356 W HN 0.014 nan 8.180 nan 0.000 0.568 357 I N 3.628 124.483 120.570 0.474 0.000 2.379 357 I HA 0.063 4.233 4.170 -0.000 0.000 0.290 357 I C 1.001 177.369 176.117 0.418 0.000 1.063 357 I CA -0.301 61.219 61.300 0.367 0.000 1.351 357 I CB 0.020 38.256 38.000 0.394 0.000 1.410 357 I HN 0.358 nan 8.210 nan 0.000 0.505 358 T N 1.949 116.647 114.554 0.240 0.000 2.874 358 T HA 0.195 4.545 4.350 -0.000 0.000 0.281 358 T C 1.042 175.785 174.700 0.072 0.000 0.994 358 T CA -0.786 61.425 62.100 0.184 0.000 1.015 358 T CB 1.663 70.585 68.868 0.090 0.000 1.028 358 T HN 0.677 nan 8.240 nan 0.000 0.523 359 K N 0.282 120.756 120.400 0.122 0.000 2.103 359 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 359 K C 2.333 178.872 176.600 -0.102 0.000 1.048 359 K CA 1.827 58.094 56.287 -0.033 0.000 0.930 359 K CB -0.221 32.351 32.500 0.120 0.000 0.716 359 K HN 0.805 nan 8.250 nan 0.000 0.444 360 Q N 0.688 120.466 119.800 -0.038 0.000 2.050 360 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 360 Q C 1.662 177.618 176.000 -0.073 0.000 0.980 360 Q CA 1.897 57.675 55.803 -0.042 0.000 0.840 360 Q CB 0.076 28.802 28.738 -0.020 0.000 0.898 360 Q HN 0.401 nan 8.270 nan 0.000 0.424 361 E N -0.697 119.464 120.200 -0.066 0.000 2.085 361 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 361 E C 1.719 178.235 176.600 -0.140 0.000 0.994 361 E CA 1.293 57.650 56.400 -0.071 0.000 0.801 361 E CB -0.239 29.452 29.700 -0.016 0.000 0.743 361 E HN 0.457 nan 8.360 nan 0.000 0.453 362 Y N 2.105 122.167 120.300 -0.396 0.000 2.145 362 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 362 Y C 1.731 177.445 175.900 -0.311 0.000 1.145 362 Y CA 1.804 59.595 58.100 -0.515 0.000 1.148 362 Y CB -0.042 37.680 38.460 -1.230 0.000 0.981 362 Y HN -0.053 nan 8.280 nan 0.000 0.507 363 D N 0.137 120.406 120.400 -0.218 0.000 2.218 363 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 363 D C 1.407 177.576 176.300 -0.219 0.000 0.976 363 D CA 1.640 55.526 54.000 -0.190 0.000 0.853 363 D CB -0.162 40.602 40.800 -0.060 0.000 0.939 363 D HN 0.613 nan 8.370 nan 0.000 0.481 364 E N -1.017 119.068 120.200 -0.192 0.000 2.481 364 E HA 0.304 4.654 4.350 -0.000 0.000 0.198 364 E C 1.076 177.581 176.600 -0.157 0.000 1.027 364 E CA 0.031 56.345 56.400 -0.144 0.000 0.900 364 E CB 0.836 30.480 29.700 -0.094 0.000 0.993 364 E HN 0.156 nan 8.360 nan 0.000 0.482 365 A N 0.401 123.084 122.820 -0.229 0.000 2.150 365 A HA 0.527 4.847 4.320 -0.000 0.000 0.191 365 A C 0.971 178.391 177.584 -0.274 0.000 1.591 365 A CA 0.417 52.335 52.037 -0.198 0.000 1.142 365 A CB 0.511 19.427 19.000 -0.139 0.000 1.326 365 A HN 0.238 nan 8.150 nan 0.000 0.470 366 G N -0.318 108.171 108.800 -0.519 0.000 2.760 366 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.246 366 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.246 366 G C -1.751 172.898 174.900 -0.419 0.000 1.359 366 G CA -0.194 44.523 45.100 -0.638 0.000 0.861 366 G HN 0.073 nan 8.290 nan 0.000 0.541 367 P HA -0.056 nan 4.420 nan 0.000 0.219 367 P C 2.026 179.312 177.300 -0.024 0.000 1.146 367 P CA 2.270 65.443 63.100 0.122 0.000 0.808 367 P CB -0.135 31.649 31.700 0.140 0.000 0.779 368 S N -1.301 114.368 115.700 -0.052 0.000 2.603 368 S HA -0.066 4.404 4.470 -0.000 0.000 0.229 368 S C 1.777 176.322 174.600 -0.093 0.000 0.972 368 S CA 0.104 58.269 58.200 -0.058 0.000 0.935 368 S CB -1.544 61.741 63.200 0.142 0.000 0.769 368 S HN 0.086 nan 8.310 nan 0.000 0.536 369 I N 1.098 121.623 120.570 -0.076 0.000 2.423 369 I HA -0.132 4.038 4.170 -0.000 0.000 0.254 369 I C 2.240 178.318 176.117 -0.065 0.000 1.151 369 I CA 0.805 62.078 61.300 -0.045 0.000 1.421 369 I CB -0.135 37.850 38.000 -0.026 0.000 1.079 369 I HN 0.295 nan 8.210 nan 0.000 0.431 370 V N 0.995 120.813 119.914 -0.160 0.000 2.594 370 V HA -0.300 3.820 4.120 -0.000 0.000 0.253 370 V C 2.294 178.271 176.094 -0.195 0.000 1.069 370 V CA 2.098 64.284 62.300 -0.191 0.000 1.082 370 V CB -0.857 30.839 31.823 -0.211 0.000 0.680 370 V HN 0.537 nan 8.190 nan 0.000 0.469 371 H N 0.392 119.473 119.070 0.018 0.000 2.462 371 H HA 0.042 4.598 4.556 -0.000 0.000 0.292 371 H C 2.471 177.804 175.328 0.009 0.000 1.049 371 H CA 1.668 57.724 56.048 0.013 0.000 1.334 371 H CB -0.320 29.451 29.762 0.015 0.000 1.404 371 H HN 0.574 nan 8.280 nan 0.000 0.544 372 R N 1.838 122.398 120.500 0.100 0.000 2.066 372 R HA 0.050 4.390 4.340 -0.000 0.000 0.224 372 R C 2.151 178.480 176.300 0.047 0.000 1.122 372 R CA 1.067 57.206 56.100 0.064 0.000 0.974 372 R CB -0.478 29.849 30.300 0.045 0.000 0.871 372 R HN 0.276 nan 8.270 nan 0.000 0.435 373 K N -0.938 119.480 120.400 0.030 0.000 2.262 373 K HA 0.117 4.437 4.320 -0.000 0.000 0.200 373 K C 0.006 176.620 176.600 0.024 0.000 1.049 373 K CA 0.595 56.910 56.287 0.047 0.000 0.979 373 K CB 0.299 32.836 32.500 0.062 0.000 0.773 373 K HN 0.364 nan 8.250 nan 0.000 0.474 374 C N 1.348 120.597 119.300 -0.085 0.000 2.566 374 C HA 0.635 5.095 4.460 -0.000 0.000 0.300 374 C C -0.135 174.848 174.990 -0.011 0.000 1.147 374 C CA -0.786 58.097 59.018 -0.225 0.000 1.644 374 C CB -1.717 25.738 27.740 -0.475 0.000 1.691 374 C HN 0.278 nan 8.230 nan 0.000 0.440 375 F N 0.000 120.016 119.950 0.109 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 375 F CA 0.000 nan 58.000 nan 0.000 1.383 375 F CB 0.000 nan 39.000 nan 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574