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 1sqk_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRHQGXX XXXXXKDSYV 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 AGPSIVH 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 0.000 174.730 174.700 0.049 0.000 1.109 5 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 5 T CB 0.000 68.830 68.868 -0.064 0.000 0.612 6 T N 1.046 115.694 114.554 0.157 0.000 2.882 6 T HA 0.784 5.132 4.350 -0.003 0.000 0.287 6 T C 0.266 175.113 174.700 0.245 0.000 0.992 6 T CA 0.139 62.353 62.100 0.190 0.000 1.076 6 T CB 0.835 69.796 68.868 0.154 0.000 0.961 6 T HN 1.001 nan 8.240 nan 0.000 0.490 7 A N 3.788 126.726 122.820 0.196 0.000 2.322 7 A HA 0.685 5.003 4.320 -0.003 0.000 0.269 7 A C 0.058 177.764 177.584 0.204 0.000 1.094 7 A CA -0.862 51.277 52.037 0.170 0.000 0.807 7 A CB 0.142 19.345 19.000 0.338 0.000 1.047 7 A HN 0.927 nan 8.150 nan 0.000 0.487 8 L N 1.277 122.583 121.223 0.139 0.000 2.334 8 L HA 0.610 4.948 4.340 -0.003 0.000 0.275 8 L C -0.819 176.105 176.870 0.090 0.000 1.036 8 L CA -0.834 54.044 54.840 0.064 0.000 0.807 8 L CB 1.839 43.915 42.059 0.029 0.000 1.231 8 L HN 0.391 nan 8.230 nan 0.000 0.438 9 V N 1.418 121.355 119.914 0.037 0.000 2.482 9 V HA 0.249 4.367 4.120 -0.003 0.000 0.295 9 V C -0.855 175.312 176.094 0.121 0.000 1.026 9 V CA -0.543 61.737 62.300 -0.033 0.000 0.856 9 V CB 1.793 33.347 31.823 -0.449 0.000 1.001 9 V HN 0.868 nan 8.190 nan 0.000 0.424 10 C N 4.508 123.853 119.300 0.076 0.000 2.321 10 C HA 0.543 5.001 4.460 -0.003 0.000 0.323 10 C C -0.352 174.717 174.990 0.133 0.000 1.191 10 C CA -0.575 58.514 59.018 0.118 0.000 1.455 10 C CB 0.156 27.920 27.740 0.041 0.000 2.083 10 C HN 0.930 nan 8.230 nan 0.000 0.442 11 D N 4.393 124.902 120.400 0.181 0.000 2.380 11 D HA 0.171 4.809 4.640 -0.003 0.000 0.230 11 D C 0.007 176.345 176.300 0.064 0.000 1.154 11 D CA 0.157 54.236 54.000 0.131 0.000 0.859 11 D CB 0.504 41.423 40.800 0.198 0.000 1.045 11 D HN 0.609 nan 8.370 nan 0.000 0.495 12 N N 3.359 122.105 118.700 0.077 0.000 2.895 12 N HA 0.188 4.926 4.740 -0.003 0.000 0.277 12 N C 0.511 176.007 175.510 -0.024 0.000 1.185 12 N CA -0.204 52.865 53.050 0.031 0.000 1.106 12 N CB 0.835 39.391 38.487 0.116 0.000 1.422 12 N HN 0.395 nan 8.380 nan 0.000 0.521 13 G N 0.067 108.831 108.800 -0.060 0.000 2.527 13 G HA2 0.079 4.037 3.960 -0.003 0.000 0.248 13 G HA3 0.079 4.037 3.960 -0.003 0.000 0.248 13 G C 1.068 175.909 174.900 -0.098 0.000 1.231 13 G CA -0.479 44.581 45.100 -0.067 0.000 0.838 13 G HN 0.380 nan 8.290 nan 0.000 0.570 14 S N 0.617 116.247 115.700 -0.117 0.000 2.447 14 S HA 0.015 4.483 4.470 -0.003 0.000 0.233 14 S C 1.888 176.325 174.600 -0.272 0.000 1.006 14 S CA 1.209 59.291 58.200 -0.197 0.000 0.957 14 S CB 0.127 63.196 63.200 -0.219 0.000 0.773 14 S HN 0.885 nan 8.310 nan 0.000 0.507 15 G N 0.242 108.939 108.800 -0.172 0.000 2.759 15 G HA2 0.522 4.480 3.960 -0.003 0.000 0.197 15 G HA3 0.522 4.480 3.960 -0.003 0.000 0.197 15 G C 0.091 174.977 174.900 -0.025 0.000 1.067 15 G CA -0.294 44.741 45.100 -0.108 0.000 0.742 15 G HN 0.414 nan 8.290 nan 0.000 0.651 16 L N 1.177 122.352 121.223 -0.079 0.000 2.431 16 L HA 0.545 4.883 4.340 -0.003 0.000 0.266 16 L C -1.034 175.702 176.870 -0.223 0.000 0.978 16 L CA -0.998 53.763 54.840 -0.131 0.000 0.822 16 L CB 3.052 45.062 42.059 -0.081 0.000 1.310 16 L HN -0.229 nan 8.230 nan 0.000 0.409 17 V N 2.517 122.148 119.914 -0.471 0.000 2.407 17 V HA 0.321 4.439 4.120 -0.003 0.000 0.278 17 V C -0.214 175.580 176.094 -0.499 0.000 1.037 17 V CA -0.560 61.407 62.300 -0.556 0.000 0.900 17 V CB 1.483 32.695 31.823 -1.019 0.000 0.983 17 V HN 0.552 nan 8.190 nan 0.000 0.459 18 K N 4.174 124.434 120.400 -0.234 0.000 2.293 18 K HA 0.780 5.098 4.320 -0.003 0.000 0.267 18 K C -0.323 176.191 176.600 -0.144 0.000 1.010 18 K CA 0.078 56.222 56.287 -0.238 0.000 0.875 18 K CB 1.747 34.168 32.500 -0.131 0.000 1.106 18 K HN 0.828 nan 8.250 nan 0.000 0.450 19 A N 1.716 124.389 122.820 -0.245 0.000 2.413 19 A HA 0.951 5.269 4.320 -0.003 0.000 0.307 19 A C -0.229 177.229 177.584 -0.210 0.000 1.087 19 A CA -0.171 51.832 52.037 -0.056 0.000 0.750 19 A CB 1.671 20.662 19.000 -0.014 0.000 1.296 19 A HN 0.696 nan 8.150 nan 0.000 0.423 20 G N -0.584 108.235 108.800 0.032 0.000 2.348 20 G HA2 0.549 4.507 3.960 -0.003 0.000 0.296 20 G HA3 0.549 4.507 3.960 -0.003 0.000 0.296 20 G C -1.644 173.168 174.900 -0.147 0.000 1.258 20 G CA -0.604 44.425 45.100 -0.118 0.000 0.868 20 G HN 0.666 nan 8.290 nan 0.000 0.488 21 F N 0.861 121.048 119.950 0.396 0.000 2.522 21 F HA 0.737 5.263 4.527 -0.003 0.000 0.324 21 F C 0.813 176.726 175.800 0.189 0.000 1.077 21 F CA -0.543 57.585 58.000 0.213 0.000 0.944 21 F CB 2.135 41.194 39.000 0.099 0.000 1.175 21 F HN 0.643 nan 8.300 nan 0.000 0.468 22 A N 1.208 124.170 122.820 0.237 0.000 2.491 22 A HA 0.476 4.794 4.320 -0.003 0.000 0.261 22 A C 1.053 178.707 177.584 0.117 0.000 1.101 22 A CA 0.819 52.900 52.037 0.072 0.000 0.772 22 A CB -0.895 18.153 19.000 0.080 0.000 1.043 22 A HN 1.535 nan 8.150 nan 0.000 0.501 23 G N 2.331 111.178 108.800 0.077 0.000 2.336 23 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.194 23 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.194 23 G C -0.188 174.796 174.900 0.141 0.000 0.999 23 G CA 0.069 45.224 45.100 0.091 0.000 0.669 23 G HN 0.702 nan 8.290 nan 0.000 0.482 24 D N 1.296 121.849 120.400 0.255 0.000 2.264 24 D HA 0.441 5.079 4.640 -0.003 0.000 0.249 24 D C 1.116 177.619 176.300 0.339 0.000 1.070 24 D CA 0.002 54.182 54.000 0.299 0.000 0.912 24 D CB 1.117 42.155 40.800 0.396 0.000 1.193 24 D HN 0.270 nan 8.370 nan 0.000 0.427 25 D N 0.037 120.567 120.400 0.218 0.000 2.349 25 D HA 0.120 4.758 4.640 -0.003 0.000 0.224 25 D C -0.058 176.366 176.300 0.207 0.000 1.029 25 D CA -0.137 53.981 54.000 0.197 0.000 0.879 25 D CB 0.181 41.050 40.800 0.115 0.000 0.906 25 D HN 0.263 nan 8.370 nan 0.000 0.528 26 A N 0.508 123.405 122.820 0.129 0.000 2.608 26 A HA 0.539 4.857 4.320 -0.003 0.000 0.292 26 A C -3.000 174.011 177.584 -0.956 0.000 1.066 26 A CA -1.356 50.527 52.037 -0.258 0.000 0.676 26 A CB 1.392 20.261 19.000 -0.219 0.000 1.277 26 A HN -0.090 nan 8.150 nan 0.000 0.413 27 P HA 0.201 nan 4.420 nan 0.000 0.276 27 P C 0.239 177.020 177.300 -0.865 0.000 1.243 27 P CA -0.043 61.925 63.100 -1.885 0.000 0.768 27 P CB 1.276 31.860 31.700 -1.860 0.000 0.856 28 R N 3.626 123.793 120.500 -0.555 0.000 2.096 28 R HA 0.012 4.350 4.340 -0.003 0.000 0.235 28 R C 0.593 176.774 176.300 -0.198 0.000 1.127 28 R CA 1.522 57.479 56.100 -0.238 0.000 0.968 28 R CB -0.594 29.672 30.300 -0.057 0.000 0.861 28 R HN 0.646 nan 8.270 nan 0.000 0.440 29 A N -0.772 121.912 122.820 -0.226 0.000 2.393 29 A HA 0.622 4.940 4.320 -0.003 0.000 0.306 29 A C -1.566 175.960 177.584 -0.096 0.000 1.050 29 A CA -0.590 51.410 52.037 -0.062 0.000 0.724 29 A CB 2.062 21.119 19.000 0.094 0.000 1.248 29 A HN 0.057 nan 8.150 nan 0.000 0.424 30 V N 3.988 123.894 119.914 -0.014 0.000 2.488 30 V HA 0.850 4.968 4.120 -0.003 0.000 0.293 30 V C -1.603 174.532 176.094 0.069 0.000 1.027 30 V CA -0.665 61.579 62.300 -0.093 0.000 0.862 30 V CB 0.673 32.436 31.823 -0.101 0.000 1.008 30 V HN 1.282 nan 8.190 nan 0.000 0.428 31 F N 4.581 124.529 119.950 -0.004 0.000 2.613 31 F HA 0.962 5.487 4.527 -0.003 0.000 0.314 31 F C -3.022 172.779 175.800 0.003 0.000 1.075 31 F CA -3.184 54.822 58.000 0.009 0.000 0.945 31 F CB 1.233 40.256 39.000 0.039 0.000 1.310 31 F HN 0.257 nan 8.300 nan 0.000 0.467 32 P HA 0.034 nan 4.420 nan 0.000 0.263 32 P C -0.055 177.327 177.300 0.137 0.000 1.195 32 P CA 0.141 63.309 63.100 0.114 0.000 0.762 32 P CB 0.983 32.734 31.700 0.085 0.000 0.799 33 S N 4.151 119.901 115.700 0.084 0.000 3.870 33 S HA 0.174 4.642 4.470 -0.003 0.000 0.198 33 S C 0.357 175.023 174.600 0.111 0.000 1.336 33 S CA -0.469 57.781 58.200 0.084 0.000 1.049 33 S CB -1.844 61.384 63.200 0.046 0.000 1.412 33 S HN 0.317 nan 8.310 nan 0.000 0.448 34 I N -1.126 119.451 120.570 0.012 0.000 2.785 34 I HA 0.812 4.980 4.170 -0.003 0.000 0.302 34 I C -1.139 174.927 176.117 -0.085 0.000 1.069 34 I CA -1.216 60.001 61.300 -0.137 0.000 1.045 34 I CB 2.359 40.191 38.000 -0.279 0.000 1.236 34 I HN -0.136 nan 8.210 nan 0.000 0.429 35 V N 3.238 123.092 119.914 -0.100 0.000 2.577 35 V HA 0.764 4.882 4.120 -0.003 0.000 0.303 35 V C 0.302 176.364 176.094 -0.054 0.000 1.042 35 V CA -0.321 61.944 62.300 -0.059 0.000 0.872 35 V CB 1.667 33.463 31.823 -0.045 0.000 0.998 35 V HN 1.026 nan 8.190 nan 0.000 0.423 36 G N 3.316 112.110 108.800 -0.009 0.000 2.461 36 G HA2 0.763 4.721 3.960 -0.003 0.000 0.323 36 G HA3 0.763 4.721 3.960 -0.003 0.000 0.323 36 G C -1.035 173.892 174.900 0.045 0.000 1.229 36 G CA -0.695 44.411 45.100 0.009 0.000 0.941 36 G HN 0.568 nan 8.290 nan 0.000 0.477 37 R N 1.541 122.050 120.500 0.015 0.000 2.803 37 R HA 0.570 4.908 4.340 -0.003 0.000 0.276 37 R C -2.632 173.675 176.300 0.012 0.000 0.978 37 R CA -1.913 54.194 56.100 0.012 0.000 0.939 37 R CB 2.045 32.336 30.300 -0.015 0.000 1.179 37 R HN 0.274 nan 8.270 nan 0.000 0.472 38 P HA -0.043 nan 4.420 nan 0.000 0.261 38 P C -0.482 176.790 177.300 -0.046 0.000 1.173 38 P CA 0.407 63.516 63.100 0.015 0.000 0.760 38 P CB 0.599 32.314 31.700 0.025 0.000 0.783 39 R N 3.378 123.816 120.500 -0.103 0.000 2.140 39 R HA 0.013 4.351 4.340 -0.003 0.000 0.213 39 R C 0.422 176.458 176.300 -0.440 0.000 1.059 39 R CA 0.859 56.787 56.100 -0.286 0.000 1.000 39 R CB 0.222 30.303 30.300 -0.365 0.000 0.910 39 R HN 0.593 nan 8.270 nan 0.000 0.455 40 H N -0.706 118.372 119.070 0.013 0.000 2.927 40 H HA 0.083 4.637 4.556 -0.003 0.000 0.316 40 H C -0.386 174.950 175.328 0.012 0.000 1.403 40 H CA 0.158 56.213 56.048 0.011 0.000 1.288 40 H CB 1.224 30.991 29.762 0.009 0.000 1.944 40 H HN 0.168 nan 8.280 nan 0.000 0.629 41 Q N -0.495 119.411 119.800 0.177 0.000 2.494 41 Q HA -0.150 4.188 4.340 -0.003 0.000 0.272 41 Q C 0.206 176.245 176.000 0.064 0.000 1.145 41 Q CA 0.735 56.590 55.803 0.087 0.000 0.943 41 Q CB -2.257 26.522 28.738 0.068 0.000 1.338 41 Q HN 0.878 nan 8.270 nan 0.000 0.492 51 D N 0.032 120.331 120.400 -0.169 0.000 2.643 51 D HA 0.471 5.109 4.640 -0.003 0.000 0.244 51 D C -0.949 175.266 176.300 -0.141 0.000 1.257 51 D CA -0.335 53.599 54.000 -0.110 0.000 0.831 51 D CB 0.540 41.300 40.800 -0.067 0.000 1.043 51 D HN 0.217 nan 8.370 nan 0.000 0.488 52 S N -0.888 114.646 115.700 -0.277 0.000 2.606 52 S HA 0.403 4.871 4.470 -0.003 0.000 0.290 52 S C -2.036 172.290 174.600 -0.456 0.000 1.103 52 S CA -0.776 57.284 58.200 -0.232 0.000 0.870 52 S CB 0.710 63.815 63.200 -0.158 0.000 1.077 52 S HN 0.166 nan 8.310 nan 0.000 0.448 53 Y N 0.644 120.921 120.300 -0.038 0.000 2.441 53 Y HA 0.603 5.151 4.550 -0.004 0.000 0.334 53 Y C -0.436 175.396 175.900 -0.113 0.000 1.061 53 Y CA -0.709 57.357 58.100 -0.056 0.000 1.032 53 Y CB 1.572 40.000 38.460 -0.052 0.000 1.266 53 Y HN 0.463 nan 8.280 nan 0.000 0.441 54 V N 2.581 122.458 119.914 -0.060 0.000 2.815 54 V HA 0.866 4.984 4.120 -0.003 0.000 0.314 54 V C 0.564 176.429 176.094 -0.382 0.000 1.064 54 V CA -0.102 62.037 62.300 -0.268 0.000 0.952 54 V CB 1.330 32.875 31.823 -0.463 0.000 1.020 54 V HN 1.084 nan 8.190 nan 0.000 0.439 55 G N 2.719 111.401 108.800 -0.196 0.000 2.547 55 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.271 55 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.271 55 G C 0.547 175.424 174.900 -0.037 0.000 1.209 55 G CA 0.588 45.657 45.100 -0.051 0.000 0.959 55 G HN 0.667 nan 8.290 nan 0.000 0.563 56 D N 0.457 120.856 120.400 -0.001 0.000 2.116 56 D HA -0.099 4.539 4.640 -0.003 0.000 0.193 56 D C 2.152 178.429 176.300 -0.038 0.000 0.998 56 D CA 1.597 55.595 54.000 -0.002 0.000 0.836 56 D CB -0.262 40.553 40.800 0.024 0.000 0.951 56 D HN 0.607 nan 8.370 nan 0.000 0.449 57 E N 0.643 120.819 120.200 -0.040 0.000 2.049 57 E HA -0.216 4.132 4.350 -0.003 0.000 0.198 57 E C 2.165 178.674 176.600 -0.151 0.000 1.007 57 E CA 1.117 57.470 56.400 -0.077 0.000 0.809 57 E CB -0.114 29.605 29.700 0.032 0.000 0.749 57 E HN 0.178 nan 8.360 nan 0.000 0.450 58 A N 1.050 123.829 122.820 -0.069 0.000 1.927 58 A HA -0.311 4.007 4.320 -0.003 0.000 0.220 58 A C 2.087 179.610 177.584 -0.102 0.000 1.185 58 A CA 2.200 54.202 52.037 -0.058 0.000 0.639 58 A CB -0.638 18.345 19.000 -0.028 0.000 0.820 58 A HN 0.216 nan 8.150 nan 0.000 0.451 59 Q N 0.265 120.012 119.800 -0.088 0.000 2.046 59 Q HA -0.097 4.241 4.340 -0.003 0.000 0.200 59 Q C 2.189 178.140 176.000 -0.081 0.000 0.975 59 Q CA 2.330 58.087 55.803 -0.077 0.000 0.836 59 Q CB -0.595 28.111 28.738 -0.052 0.000 0.896 59 Q HN 0.565 nan 8.270 nan 0.000 0.428 60 S N 0.790 116.435 115.700 -0.091 0.000 2.359 60 S HA -0.155 4.313 4.470 -0.003 0.000 0.223 60 S C 1.244 175.774 174.600 -0.115 0.000 1.039 60 S CA 1.765 59.910 58.200 -0.092 0.000 1.042 60 S CB -0.285 62.853 63.200 -0.103 0.000 0.915 60 S HN 0.418 nan 8.310 nan 0.000 0.439 61 K N 1.759 122.050 120.400 -0.182 0.000 2.627 61 K HA 0.103 4.421 4.320 -0.003 0.000 0.212 61 K C 1.746 178.270 176.600 -0.126 0.000 1.041 61 K CA -0.177 55.995 56.287 -0.191 0.000 1.205 61 K CB 0.011 32.292 32.500 -0.364 0.000 0.936 61 K HN 0.409 nan 8.250 nan 0.000 0.489 62 R N 0.017 120.462 120.500 -0.092 0.000 2.117 62 R HA -0.138 4.200 4.340 -0.003 0.000 0.243 62 R C 1.974 178.245 176.300 -0.048 0.000 1.143 62 R CA 1.739 57.798 56.100 -0.067 0.000 0.968 62 R CB -1.075 29.191 30.300 -0.056 0.000 0.863 62 R HN 0.192 nan 8.270 nan 0.000 0.444 63 G N 2.727 111.503 108.800 -0.040 0.000 2.517 63 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.222 63 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.222 63 G C 1.444 176.341 174.900 -0.006 0.000 1.109 63 G CA 1.126 46.215 45.100 -0.018 0.000 0.746 63 G HN 0.568 nan 8.290 nan 0.000 0.576 64 I N -1.947 118.613 120.570 -0.017 0.000 3.947 64 I HA 0.523 4.691 4.170 -0.003 0.000 0.327 64 I C -0.309 175.797 176.117 -0.018 0.000 1.519 64 I CA -0.393 60.909 61.300 0.002 0.000 1.122 64 I CB -0.757 37.257 38.000 0.023 0.000 1.146 64 I HN -0.074 nan 8.210 nan 0.000 0.442 65 L N 1.151 122.353 121.223 -0.035 0.000 2.327 65 L HA 0.614 4.952 4.340 -0.003 0.000 0.258 65 L C -0.019 176.816 176.870 -0.057 0.000 1.024 65 L CA -0.639 54.183 54.840 -0.031 0.000 0.825 65 L CB 2.299 44.358 42.059 0.000 0.000 1.386 65 L HN 0.127 nan 8.230 nan 0.000 0.417 66 T N -0.249 114.271 114.554 -0.058 0.000 2.788 66 T HA 0.618 4.966 4.350 -0.003 0.000 0.296 66 T C -0.303 174.360 174.700 -0.061 0.000 1.009 66 T CA -0.683 61.378 62.100 -0.065 0.000 0.949 66 T CB 0.464 69.290 68.868 -0.070 0.000 0.946 66 T HN 0.291 nan 8.240 nan 0.000 0.453 67 L N 2.787 123.963 121.223 -0.078 0.000 2.453 67 L HA 0.617 4.955 4.340 -0.003 0.000 0.261 67 L C 0.567 177.367 176.870 -0.117 0.000 1.179 67 L CA -0.867 53.906 54.840 -0.112 0.000 0.813 67 L CB 0.487 42.451 42.059 -0.158 0.000 1.110 67 L HN 0.501 nan 8.230 nan 0.000 0.466 68 K N 1.277 121.589 120.400 -0.146 0.000 2.512 68 K HA 0.413 4.731 4.320 -0.003 0.000 0.263 68 K C -1.560 174.954 176.600 -0.143 0.000 0.966 68 K CA -0.539 55.686 56.287 -0.104 0.000 0.851 68 K CB 2.176 34.640 32.500 -0.060 0.000 1.395 68 K HN 0.412 nan 8.250 nan 0.000 0.440 69 Y N 1.454 121.714 120.300 -0.067 0.000 2.555 69 Y HA 0.190 4.738 4.550 -0.004 0.000 0.326 69 Y C -1.561 174.274 175.900 -0.109 0.000 0.984 69 Y CA -1.939 56.111 58.100 -0.084 0.000 1.298 69 Y CB 1.693 40.105 38.460 -0.080 0.000 1.094 69 Y HN 0.377 nan 8.280 nan 0.000 0.500 70 P HA -0.081 nan 4.420 nan 0.000 0.222 70 P C 0.149 177.364 177.300 -0.142 0.000 1.147 70 P CA 1.545 64.584 63.100 -0.102 0.000 0.790 70 P CB 0.293 31.892 31.700 -0.168 0.000 0.780 71 I N -2.042 118.474 120.570 -0.089 0.000 3.176 71 I HA 0.196 4.364 4.170 -0.003 0.000 0.339 71 I C 1.475 177.491 176.117 -0.168 0.000 1.505 71 I CA -0.269 60.954 61.300 -0.128 0.000 0.969 71 I CB -0.036 37.887 38.000 -0.128 0.000 1.636 71 I HN -0.140 nan 8.210 nan 0.000 0.523 72 E N 1.770 121.874 120.200 -0.161 0.000 2.119 72 E HA -0.295 4.053 4.350 -0.003 0.000 0.221 72 E C 0.582 176.925 176.600 -0.428 0.000 1.062 72 E CA 2.126 58.343 56.400 -0.305 0.000 0.894 72 E CB 0.011 29.675 29.700 -0.059 0.000 0.785 72 E HN 0.656 nan 8.360 nan 0.000 0.472 73 H N -2.222 116.763 119.070 -0.141 0.000 2.472 73 H HA 0.326 4.882 4.556 0.000 0.000 0.287 73 H C 0.526 175.819 175.328 -0.058 0.000 1.112 73 H CA 0.453 56.437 56.048 -0.106 0.000 1.021 73 H CB 1.101 30.814 29.762 -0.082 0.000 1.635 73 H HN 0.460 nan 8.280 nan 0.000 0.559 74 G N 0.135 108.926 108.800 -0.015 0.000 2.258 74 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.233 74 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.233 74 G C 0.031 174.940 174.900 0.015 0.000 1.006 74 G CA -0.021 45.089 45.100 0.016 0.000 0.620 74 G HN 0.227 nan 8.290 nan 0.000 0.511 75 I N 1.784 122.363 120.570 0.014 0.000 2.412 75 I HA 0.495 4.663 4.170 -0.003 0.000 0.296 75 I C 0.736 176.801 176.117 -0.085 0.000 0.987 75 I CA -1.109 60.189 61.300 -0.003 0.000 1.180 75 I CB 1.636 39.649 38.000 0.021 0.000 1.340 75 I HN 0.107 nan 8.210 nan 0.000 0.455 76 I N 4.949 125.433 120.570 -0.145 0.000 2.452 76 I HA 0.093 4.261 4.170 -0.003 0.000 0.287 76 I C 1.047 176.855 176.117 -0.516 0.000 1.079 76 I CA 0.180 61.244 61.300 -0.393 0.000 1.387 76 I CB 0.543 38.200 38.000 -0.572 0.000 1.404 76 I HN 0.791 nan 8.210 nan 0.000 0.522 77 T N 0.752 115.038 114.554 -0.448 0.000 3.010 77 T HA 0.126 4.474 4.350 -0.003 0.000 0.257 77 T C 0.557 174.997 174.700 -0.433 0.000 1.020 77 T CA -0.229 61.657 62.100 -0.357 0.000 0.938 77 T CB 0.106 68.878 68.868 -0.161 0.000 1.049 77 T HN 0.498 nan 8.240 nan 0.000 0.522 78 N N -0.322 118.049 118.700 -0.549 0.000 2.504 78 N HA 0.237 4.975 4.740 -0.003 0.000 0.280 78 N C -0.752 174.493 175.510 -0.441 0.000 1.052 78 N CA -0.532 52.285 53.050 -0.388 0.000 0.887 78 N CB 1.304 39.680 38.487 -0.187 0.000 1.323 78 N HN 0.292 nan 8.380 nan 0.000 0.509 79 W N 1.678 122.991 121.300 0.021 0.000 2.518 79 W HA 0.065 4.723 4.660 -0.003 0.000 0.273 79 W C 1.574 178.120 176.519 0.045 0.000 1.247 79 W CA -0.086 57.284 57.345 0.042 0.000 1.288 79 W CB 0.404 29.914 29.460 0.082 0.000 1.107 79 W HN 0.468 nan 8.180 nan 0.000 0.586 80 D N 0.520 121.040 120.400 0.199 0.000 2.117 80 D HA -0.165 4.473 4.640 -0.003 0.000 0.198 80 D C 1.481 177.832 176.300 0.085 0.000 0.982 80 D CA 1.471 55.552 54.000 0.135 0.000 0.828 80 D CB -0.455 40.394 40.800 0.082 0.000 0.967 80 D HN 0.119 nan 8.370 nan 0.000 0.464 81 D N 0.316 120.727 120.400 0.019 0.000 2.097 81 D HA -0.130 4.508 4.640 -0.003 0.000 0.195 81 D C 2.018 178.286 176.300 -0.053 0.000 0.989 81 D CA 0.610 54.594 54.000 -0.026 0.000 0.827 81 D CB -0.256 40.501 40.800 -0.071 0.000 0.966 81 D HN 0.082 nan 8.370 nan 0.000 0.456 82 M N 1.098 120.625 119.600 -0.122 0.000 2.149 82 M HA -0.136 4.342 4.480 -0.003 0.000 0.261 82 M C 1.728 177.947 176.300 -0.135 0.000 1.064 82 M CA 1.409 56.519 55.300 -0.316 0.000 1.102 82 M CB -0.231 32.097 32.600 -0.452 0.000 1.369 82 M HN -0.052 nan 8.290 nan 0.000 0.408 83 E N -0.751 119.577 120.200 0.215 0.000 2.153 83 E HA -0.204 4.144 4.350 -0.003 0.000 0.194 83 E C 1.747 178.636 176.600 0.481 0.000 0.988 83 E CA 0.849 57.557 56.400 0.513 0.000 0.811 83 E CB 0.114 30.032 29.700 0.364 0.000 0.746 83 E HN 0.380 nan 8.360 nan 0.000 0.466 84 K N 0.421 120.963 120.400 0.237 0.000 2.062 84 K HA -0.092 4.226 4.320 -0.003 0.000 0.205 84 K C 2.080 178.821 176.600 0.235 0.000 1.051 84 K CA 0.601 57.012 56.287 0.206 0.000 0.941 84 K CB -0.194 32.350 32.500 0.074 0.000 0.719 84 K HN 0.195 nan 8.250 nan 0.000 0.440 85 I N -0.078 120.552 120.570 0.100 0.000 2.113 85 I HA -0.268 3.900 4.170 -0.003 0.000 0.238 85 I C 2.316 178.542 176.117 0.181 0.000 1.070 85 I CA 1.260 62.615 61.300 0.093 0.000 1.332 85 I CB -1.106 36.812 38.000 -0.136 0.000 1.044 85 I HN 0.187 nan 8.210 nan 0.000 0.402 86 W N 0.952 122.297 121.300 0.076 0.000 2.342 86 W HA -0.222 4.436 4.660 -0.003 0.000 0.297 86 W C 2.802 179.120 176.519 -0.336 0.000 1.213 86 W CA 1.545 58.699 57.345 -0.318 0.000 1.251 86 W CB -1.517 27.723 29.460 -0.367 0.000 1.136 86 W HN 0.425 nan 8.180 nan 0.000 0.526 87 H N -1.443 117.846 119.070 0.365 0.000 2.321 87 H HA -0.200 4.354 4.556 -0.003 0.000 0.300 87 H C 2.514 178.073 175.328 0.386 0.000 1.087 87 H CA 2.529 58.913 56.048 0.560 0.000 1.319 87 H CB -0.726 29.401 29.762 0.607 0.000 1.379 87 H HN 0.013 nan 8.280 nan 0.000 0.501 88 H N -0.300 118.930 119.070 0.266 0.000 2.321 88 H HA -0.117 4.437 4.556 -0.003 0.000 0.300 88 H C 1.651 176.916 175.328 -0.105 0.000 1.087 88 H CA 1.991 58.072 56.048 0.054 0.000 1.319 88 H CB -0.136 29.575 29.762 -0.086 0.000 1.379 88 H HN 0.451 nan 8.280 nan 0.000 0.501 89 T N 1.003 115.550 114.554 -0.011 0.000 2.607 89 T HA -0.196 4.152 4.350 -0.003 0.000 0.267 89 T C 1.987 176.581 174.700 -0.176 0.000 1.049 89 T CA 1.954 64.022 62.100 -0.053 0.000 1.162 89 T CB -0.828 68.004 68.868 -0.060 0.000 0.863 89 T HN 0.268 nan 8.240 nan 0.000 0.424 90 F N 0.046 119.855 119.950 -0.234 0.000 1.997 90 F HA -0.150 4.375 4.527 -0.003 0.000 0.296 90 F C 2.443 177.987 175.800 -0.426 0.000 1.160 90 F CA 1.383 59.116 58.000 -0.444 0.000 1.176 90 F CB -0.593 37.941 39.000 -0.777 0.000 0.964 90 F HN 0.173 nan 8.300 nan 0.000 0.484 91 Y N -0.208 120.078 120.300 -0.023 0.000 2.220 91 Y HA -0.140 4.408 4.550 -0.004 0.000 0.291 91 Y C 2.094 177.905 175.900 -0.149 0.000 1.129 91 Y CA 1.492 59.521 58.100 -0.118 0.000 1.161 91 Y CB -0.737 37.574 38.460 -0.247 0.000 0.997 91 Y HN 0.121 nan 8.280 nan 0.000 0.522 92 N N -0.638 117.985 118.700 -0.129 0.000 2.245 92 N HA -0.104 4.634 4.740 -0.003 0.000 0.185 92 N C 1.634 176.960 175.510 -0.306 0.000 1.036 92 N CA 0.625 53.508 53.050 -0.279 0.000 0.857 92 N CB 0.033 38.167 38.487 -0.589 0.000 1.015 92 N HN 0.167 nan 8.380 nan 0.000 0.436 93 E N 1.483 121.424 120.200 -0.431 0.000 2.006 93 E HA -0.065 4.283 4.350 -0.003 0.000 0.192 93 E C 2.106 178.651 176.600 -0.091 0.000 0.993 93 E CA 0.935 57.195 56.400 -0.233 0.000 0.808 93 E CB -0.333 29.267 29.700 -0.167 0.000 0.764 93 E HN 0.344 nan 8.360 nan 0.000 0.449 94 L N -0.030 121.144 121.223 -0.082 0.000 2.446 94 L HA 0.128 4.466 4.340 -0.003 0.000 0.219 94 L C 0.296 177.211 176.870 0.074 0.000 1.116 94 L CA 0.020 54.848 54.840 -0.020 0.000 0.844 94 L CB -0.106 41.861 42.059 -0.154 0.000 0.970 94 L HN 0.053 nan 8.230 nan 0.000 0.457 95 R N 0.696 121.210 120.500 0.023 0.000 3.146 95 R HA -0.130 4.208 4.340 -0.003 0.000 0.250 95 R C -0.793 175.557 176.300 0.084 0.000 0.912 95 R CA 0.626 56.762 56.100 0.059 0.000 0.633 95 R CB -1.978 28.360 30.300 0.062 0.000 1.180 95 R HN 0.345 nan 8.270 nan 0.000 0.464 96 V N -3.850 116.086 119.914 0.036 0.000 3.188 96 V HA 0.909 5.027 4.120 -0.003 0.000 0.305 96 V C -0.426 175.627 176.094 -0.068 0.000 1.232 96 V CA -0.619 61.717 62.300 0.061 0.000 1.043 96 V CB 2.456 34.309 31.823 0.050 0.000 1.068 96 V HN 0.298 nan 8.190 nan 0.000 0.439 97 A N 2.901 125.735 122.820 0.024 0.000 2.269 97 A HA 0.746 5.064 4.320 -0.003 0.000 0.302 97 A C -1.107 176.357 177.584 -0.200 0.000 1.266 97 A CA -1.446 50.549 52.037 -0.070 0.000 0.894 97 A CB 0.432 19.451 19.000 0.033 0.000 1.147 97 A HN 0.837 nan 8.150 nan 0.000 0.537 98 P HA -0.206 nan 4.420 nan 0.000 0.218 98 P C 0.426 177.521 177.300 -0.341 0.000 1.146 98 P CA 1.355 63.983 63.100 -0.787 0.000 0.813 98 P CB 0.276 31.105 31.700 -1.452 0.000 0.778 99 E N -0.018 120.071 120.200 -0.186 0.000 2.418 99 E HA -0.116 4.232 4.350 -0.003 0.000 0.197 99 E C 1.683 178.196 176.600 -0.147 0.000 1.026 99 E CA 0.748 57.086 56.400 -0.104 0.000 0.862 99 E CB -0.502 29.175 29.700 -0.038 0.000 0.799 99 E HN 0.411 nan 8.360 nan 0.000 0.518 100 E N 0.035 120.103 120.200 -0.221 0.000 2.364 100 E HA 0.062 4.410 4.350 -0.003 0.000 0.196 100 E C -0.096 176.150 176.600 -0.591 0.000 0.990 100 E CA 0.463 56.616 56.400 -0.411 0.000 0.886 100 E CB 0.091 29.470 29.700 -0.535 0.000 0.866 100 E HN 0.447 nan 8.360 nan 0.000 0.493 101 H N -0.080 118.889 119.070 -0.167 0.000 2.600 101 H HA 0.394 4.948 4.556 -0.003 0.000 0.357 101 H C -2.525 172.651 175.328 -0.254 0.000 1.106 101 H CA -2.319 53.625 56.048 -0.173 0.000 1.193 101 H CB 1.365 31.076 29.762 -0.084 0.000 1.594 101 H HN -0.194 nan 8.280 nan 0.000 0.526 102 P HA 0.105 nan 4.420 nan 0.000 0.271 102 P C -0.553 176.532 177.300 -0.357 0.000 1.216 102 P CA -0.124 62.609 63.100 -0.612 0.000 0.776 102 P CB 0.754 31.544 31.700 -1.518 0.000 0.881 103 T N 3.323 117.808 114.554 -0.114 0.000 2.812 103 T HA 0.438 4.786 4.350 -0.003 0.000 0.282 103 T C -0.644 174.298 174.700 0.402 0.000 0.990 103 T CA -0.402 61.775 62.100 0.128 0.000 0.960 103 T CB 0.609 69.510 68.868 0.056 0.000 0.948 103 T HN 0.126 nan 8.240 nan 0.000 0.438 104 L N 4.924 126.388 121.223 0.401 0.000 2.272 104 L HA 0.621 4.959 4.340 -0.003 0.000 0.289 104 L C -1.255 175.686 176.870 0.119 0.000 1.032 104 L CA -0.392 54.631 54.840 0.306 0.000 0.810 104 L CB 0.263 42.410 42.059 0.147 0.000 1.205 104 L HN 0.588 nan 8.230 nan 0.000 0.422 105 L N 4.103 125.382 121.223 0.094 0.000 2.334 105 L HA 0.631 4.969 4.340 -0.003 0.000 0.276 105 L C 0.291 177.199 176.870 0.063 0.000 1.014 105 L CA -0.714 54.158 54.840 0.054 0.000 0.815 105 L CB 2.142 44.202 42.059 0.002 0.000 1.268 105 L HN 0.705 nan 8.230 nan 0.000 0.428 106 T N -0.811 113.784 114.554 0.068 0.000 2.943 106 T HA 0.641 4.989 4.350 -0.003 0.000 0.284 106 T C -0.559 174.178 174.700 0.061 0.000 1.015 106 T CA -0.669 61.455 62.100 0.040 0.000 1.042 106 T CB 1.944 70.823 68.868 0.019 0.000 1.055 106 T HN 0.757 nan 8.240 nan 0.000 0.500 107 E N 0.705 120.920 120.200 0.026 0.000 2.408 107 E HA 0.654 5.002 4.350 -0.003 0.000 0.275 107 E C -0.808 175.779 176.600 -0.021 0.000 0.935 107 E CA -1.583 54.837 56.400 0.033 0.000 0.775 107 E CB 1.693 31.419 29.700 0.043 0.000 1.277 107 E HN 0.860 nan 8.360 nan 0.000 0.455 108 A N 2.238 125.042 122.820 -0.026 0.000 2.366 108 A HA 0.449 4.767 4.320 -0.003 0.000 0.249 108 A C -2.256 175.216 177.584 -0.188 0.000 1.084 108 A CA -1.197 50.778 52.037 -0.104 0.000 0.794 108 A CB -0.365 18.612 19.000 -0.039 0.000 1.034 108 A HN 0.507 nan 8.150 nan 0.000 0.491 109 P HA 0.293 nan 4.420 nan 0.000 0.268 109 P C 0.027 177.181 177.300 -0.243 0.000 1.205 109 P CA 0.247 63.120 63.100 -0.377 0.000 0.771 109 P CB 0.280 31.612 31.700 -0.613 0.000 0.858 110 L N -1.296 119.868 121.223 -0.099 0.000 4.140 110 L HA -0.252 4.086 4.340 -0.003 0.000 0.406 110 L C 0.325 177.201 176.870 0.010 0.000 1.175 110 L CA -0.100 54.728 54.840 -0.020 0.000 0.939 110 L CB -1.849 40.221 42.059 0.018 0.000 2.105 110 L HN 0.494 nan 8.230 nan 0.000 0.803 111 N N 1.781 120.486 118.700 0.007 0.000 2.475 111 N HA 0.327 5.065 4.740 -0.003 0.000 0.267 111 N C -2.076 173.476 175.510 0.069 0.000 1.169 111 N CA -0.955 52.124 53.050 0.048 0.000 0.947 111 N CB 0.829 39.350 38.487 0.057 0.000 1.061 111 N HN -0.036 nan 8.380 nan 0.000 0.466 112 P HA 0.016 nan 4.420 nan 0.000 0.267 112 P C 0.464 177.829 177.300 0.109 0.000 1.200 112 P CA -0.120 63.031 63.100 0.084 0.000 0.772 112 P CB 0.636 32.391 31.700 0.091 0.000 0.855 113 K N 2.046 122.496 120.400 0.083 0.000 2.044 113 K HA -0.210 4.108 4.320 -0.003 0.000 0.210 113 K C 1.902 178.618 176.600 0.193 0.000 1.049 113 K CA 2.027 58.391 56.287 0.128 0.000 0.927 113 K CB -0.770 31.693 32.500 -0.062 0.000 0.713 113 K HN 0.509 nan 8.250 nan 0.000 0.443 114 A N 2.211 125.110 122.820 0.132 0.000 1.986 114 A HA -0.243 4.075 4.320 -0.003 0.000 0.220 114 A C 2.003 179.671 177.584 0.140 0.000 1.171 114 A CA 1.802 53.915 52.037 0.126 0.000 0.640 114 A CB -0.603 18.461 19.000 0.107 0.000 0.811 114 A HN 0.353 nan 8.150 nan 0.000 0.451 115 N N -0.200 118.619 118.700 0.198 0.000 2.135 115 N HA -0.157 4.581 4.740 -0.003 0.000 0.186 115 N C 2.001 177.648 175.510 0.228 0.000 1.027 115 N CA 1.404 54.639 53.050 0.309 0.000 0.849 115 N CB -0.355 38.329 38.487 0.328 0.000 1.002 115 N HN 0.590 nan 8.380 nan 0.000 0.425 116 R N 0.966 121.571 120.500 0.176 0.000 2.096 116 R HA -0.063 4.275 4.340 -0.003 0.000 0.235 116 R C 1.660 177.975 176.300 0.026 0.000 1.127 116 R CA 1.277 57.443 56.100 0.109 0.000 0.968 116 R CB 0.018 30.382 30.300 0.107 0.000 0.861 116 R HN 0.374 nan 8.270 nan 0.000 0.440 117 E N -0.072 120.159 120.200 0.051 0.000 2.152 117 E HA -0.191 4.157 4.350 -0.003 0.000 0.192 117 E C 1.818 178.374 176.600 -0.074 0.000 0.983 117 E CA 0.899 57.302 56.400 0.005 0.000 0.818 117 E CB 0.070 29.824 29.700 0.090 0.000 0.758 117 E HN 0.076 nan 8.360 nan 0.000 0.467 118 K N 1.000 121.296 120.400 -0.173 0.000 2.167 118 K HA -0.008 4.310 4.320 -0.003 0.000 0.203 118 K C 1.880 178.213 176.600 -0.445 0.000 1.052 118 K CA 0.949 56.970 56.287 -0.444 0.000 0.956 118 K CB 0.006 31.954 32.500 -0.919 0.000 0.735 118 K HN 0.026 nan 8.250 nan 0.000 0.451 119 M N -0.293 119.168 119.600 -0.232 0.000 2.132 119 M HA -0.136 4.342 4.480 -0.003 0.000 0.263 119 M C 1.737 177.926 176.300 -0.184 0.000 1.065 119 M CA 1.883 57.176 55.300 -0.012 0.000 1.122 119 M CB -0.309 32.398 32.600 0.179 0.000 1.365 119 M HN 0.106 nan 8.290 nan 0.000 0.411 120 T N -0.216 114.217 114.554 -0.203 0.000 2.777 120 T HA -0.206 4.142 4.350 -0.003 0.000 0.266 120 T C 1.692 176.175 174.700 -0.361 0.000 1.040 120 T CA 1.368 63.280 62.100 -0.312 0.000 1.141 120 T CB -0.265 68.491 68.868 -0.187 0.000 0.868 120 T HN 0.459 nan 8.240 nan 0.000 0.444 121 Q N 0.269 119.942 119.800 -0.211 0.000 2.061 121 Q HA -0.134 4.204 4.340 -0.003 0.000 0.204 121 Q C 2.195 178.125 176.000 -0.115 0.000 0.984 121 Q CA 1.408 57.138 55.803 -0.122 0.000 0.846 121 Q CB -0.160 28.564 28.738 -0.024 0.000 0.902 121 Q HN 0.366 nan 8.270 nan 0.000 0.421 122 I N 0.487 120.990 120.570 -0.111 0.000 2.179 122 I HA -0.274 3.894 4.170 -0.003 0.000 0.242 122 I C 2.400 178.512 176.117 -0.008 0.000 1.088 122 I CA 1.214 62.505 61.300 -0.015 0.000 1.357 122 I CB -1.125 36.988 38.000 0.187 0.000 1.051 122 I HN 0.415 nan 8.210 nan 0.000 0.409 123 M N -0.044 119.480 119.600 -0.126 0.000 2.080 123 M HA -0.211 4.267 4.480 -0.003 0.000 0.260 123 M C 2.494 178.711 176.300 -0.140 0.000 1.068 123 M CA 1.916 57.127 55.300 -0.148 0.000 1.109 123 M CB -1.324 30.954 32.600 -0.536 0.000 1.342 123 M HN 0.141 nan 8.290 nan 0.000 0.405 124 F N 0.138 119.979 119.950 -0.182 0.000 2.149 124 F HA -0.107 4.418 4.527 -0.003 0.000 0.294 124 F C 2.457 178.222 175.800 -0.058 0.000 1.095 124 F CA 0.611 58.498 58.000 -0.188 0.000 1.276 124 F CB -0.150 38.534 39.000 -0.526 0.000 1.023 124 F HN 0.237 nan 8.300 nan 0.000 0.480 125 E N -0.446 119.839 120.200 0.141 0.000 2.122 125 E HA -0.084 4.264 4.350 -0.003 0.000 0.190 125 E C 1.973 178.586 176.600 0.022 0.000 0.977 125 E CA 1.559 58.029 56.400 0.117 0.000 0.820 125 E CB -0.197 29.580 29.700 0.129 0.000 0.770 125 E HN 0.300 nan 8.360 nan 0.000 0.462 126 T N 0.432 114.944 114.554 -0.070 0.000 2.852 126 T HA -0.000 4.348 4.350 -0.003 0.000 0.256 126 T C 1.169 175.677 174.700 -0.321 0.000 1.038 126 T CA 0.752 62.697 62.100 -0.259 0.000 1.141 126 T CB -0.103 68.476 68.868 -0.482 0.000 0.869 126 T HN 0.036 nan 8.240 nan 0.000 0.439 127 F N 1.365 121.376 119.950 0.102 0.000 2.695 127 F HA 0.378 4.903 4.527 -0.004 0.000 0.303 127 F C 0.855 176.649 175.800 -0.011 0.000 1.091 127 F CA -0.803 57.235 58.000 0.063 0.000 1.300 127 F CB -0.559 38.473 39.000 0.053 0.000 1.071 127 F HN 0.025 nan 8.300 nan 0.000 0.578 128 N N 1.108 119.902 118.700 0.157 0.000 2.708 128 N HA -0.164 4.574 4.740 -0.003 0.000 0.251 128 N C -0.133 175.447 175.510 0.117 0.000 1.017 128 N CA 0.876 54.011 53.050 0.141 0.000 0.742 128 N CB -1.571 36.973 38.487 0.095 0.000 0.943 128 N HN 0.255 nan 8.380 nan 0.000 0.539 129 V N -1.680 118.301 119.914 0.111 0.000 2.843 129 V HA 0.187 4.305 4.120 -0.003 0.000 0.305 129 V C -0.385 175.812 176.094 0.170 0.000 1.065 129 V CA -0.930 61.388 62.300 0.029 0.000 1.116 129 V CB 0.915 32.676 31.823 -0.102 0.000 0.968 129 V HN -0.030 nan 8.190 nan 0.000 0.487 130 P HA 0.110 nan 4.420 nan 0.000 0.217 130 P C 0.397 177.781 177.300 0.139 0.000 1.151 130 P CA 1.835 64.961 63.100 0.044 0.000 0.828 130 P CB 0.361 32.017 31.700 -0.073 0.000 0.788 131 A N -0.997 121.882 122.820 0.097 0.000 2.594 131 A HA 0.822 5.140 4.320 -0.003 0.000 0.291 131 A C -0.908 176.770 177.584 0.156 0.000 1.105 131 A CA -0.599 51.556 52.037 0.197 0.000 0.694 131 A CB 1.862 20.835 19.000 -0.046 0.000 1.291 131 A HN 0.072 nan 8.150 nan 0.000 0.410 132 M N 0.355 120.187 119.600 0.387 0.000 2.682 132 M HA 0.657 5.135 4.480 -0.003 0.000 0.272 132 M C -2.564 174.047 176.300 0.517 0.000 1.232 132 M CA -0.406 55.069 55.300 0.293 0.000 0.849 132 M CB 2.191 34.587 32.600 -0.340 0.000 1.695 132 M HN 1.077 nan 8.290 nan 0.000 0.481 133 Y N 0.942 121.392 120.300 0.251 0.000 2.558 133 Y HA 0.634 5.183 4.550 -0.003 0.000 0.333 133 Y C -1.945 173.976 175.900 0.035 0.000 1.125 133 Y CA -0.516 57.653 58.100 0.115 0.000 1.039 133 Y CB 1.910 40.398 38.460 0.047 0.000 1.331 133 Y HN 0.407 nan 8.280 nan 0.000 0.456 134 V N 4.860 124.559 119.914 -0.359 0.000 2.407 134 V HA 0.873 4.991 4.120 -0.003 0.000 0.291 134 V C -0.420 175.582 176.094 -0.152 0.000 1.018 134 V CA -0.341 61.863 62.300 -0.160 0.000 0.842 134 V CB 0.992 32.722 31.823 -0.156 0.000 0.996 134 V HN 0.880 nan 8.190 nan 0.000 0.426 135 A N 5.323 128.175 122.820 0.052 0.000 2.356 135 A HA 0.898 5.216 4.320 -0.003 0.000 0.323 135 A C -0.513 177.054 177.584 -0.028 0.000 1.119 135 A CA -0.783 51.292 52.037 0.063 0.000 0.790 135 A CB 0.992 20.069 19.000 0.127 0.000 1.273 135 A HN 0.768 nan 8.150 nan 0.000 0.452 136 I N 1.970 122.497 120.570 -0.073 0.000 2.471 136 I HA 0.008 4.176 4.170 -0.003 0.000 0.286 136 I C 1.421 177.461 176.117 -0.128 0.000 1.079 136 I CA 0.017 61.256 61.300 -0.101 0.000 1.398 136 I CB 0.935 38.863 38.000 -0.119 0.000 1.403 136 I HN 0.903 nan 8.210 nan 0.000 0.530 137 Q N 4.821 124.561 119.800 -0.100 0.000 1.998 137 Q HA -0.300 4.038 4.340 -0.003 0.000 0.209 137 Q C 2.331 178.262 176.000 -0.115 0.000 1.002 137 Q CA 2.534 58.285 55.803 -0.088 0.000 0.858 137 Q CB -0.278 28.427 28.738 -0.054 0.000 0.932 137 Q HN 0.918 nan 8.270 nan 0.000 0.416 138 A N 0.274 123.024 122.820 -0.116 0.000 1.903 138 A HA -0.241 4.077 4.320 -0.003 0.000 0.219 138 A C 2.377 179.858 177.584 -0.172 0.000 1.191 138 A CA 2.065 54.036 52.037 -0.110 0.000 0.638 138 A CB -1.109 17.834 19.000 -0.095 0.000 0.823 138 A HN 0.265 nan 8.150 nan 0.000 0.451 139 V N 0.029 119.794 119.914 -0.248 0.000 2.332 139 V HA -0.271 3.847 4.120 -0.003 0.000 0.248 139 V C 2.528 178.207 176.094 -0.691 0.000 1.055 139 V CA 1.961 63.990 62.300 -0.452 0.000 1.038 139 V CB -0.779 30.754 31.823 -0.482 0.000 0.651 139 V HN 0.580 nan 8.190 nan 0.000 0.450 140 L N -0.446 120.501 121.223 -0.460 0.000 2.131 140 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 140 L C 2.612 179.387 176.870 -0.158 0.000 1.092 140 L CA 1.414 56.056 54.840 -0.329 0.000 0.759 140 L CB -0.572 41.377 42.059 -0.185 0.000 0.903 140 L HN 0.305 nan 8.230 nan 0.000 0.435 141 S N 0.039 115.664 115.700 -0.126 0.000 2.368 141 S HA -0.159 4.309 4.470 -0.003 0.000 0.224 141 S C 1.854 176.442 174.600 -0.020 0.000 1.029 141 S CA 1.101 59.276 58.200 -0.041 0.000 0.988 141 S CB -0.220 62.961 63.200 -0.031 0.000 0.838 141 S HN 0.235 nan 8.310 nan 0.000 0.462 142 L N 0.787 121.973 121.223 -0.061 0.000 2.046 142 L HA -0.093 4.245 4.340 -0.003 0.000 0.208 142 L C 1.993 178.935 176.870 0.120 0.000 1.077 142 L CA 1.754 56.598 54.840 0.007 0.000 0.747 142 L CB -0.728 41.317 42.059 -0.023 0.000 0.896 142 L HN 0.256 nan 8.230 nan 0.000 0.432 143 Y N 0.009 120.282 120.300 -0.045 0.000 2.128 143 Y HA -0.216 4.332 4.550 -0.002 0.000 0.284 143 Y C 2.657 178.526 175.900 -0.052 0.000 1.154 143 Y CA 0.742 58.805 58.100 -0.063 0.000 1.149 143 Y CB -1.606 36.792 38.460 -0.103 0.000 0.976 143 Y HN 0.318 nan 8.280 nan 0.000 0.505 144 A N -0.136 122.762 122.820 0.131 0.000 1.986 144 A HA -0.202 4.116 4.320 -0.003 0.000 0.220 144 A C 2.336 179.955 177.584 0.059 0.000 1.171 144 A CA 2.156 54.235 52.037 0.071 0.000 0.640 144 A CB -0.961 18.076 19.000 0.061 0.000 0.811 144 A HN 0.484 nan 8.150 nan 0.000 0.451 145 S N -2.078 113.659 115.700 0.062 0.000 2.593 145 S HA 0.390 4.858 4.470 -0.003 0.000 0.217 145 S C 1.254 175.879 174.600 0.042 0.000 0.966 145 S CA 0.951 59.181 58.200 0.048 0.000 0.914 145 S CB -0.311 62.916 63.200 0.046 0.000 0.776 145 S HN 1.968 nan 8.310 nan 0.000 0.523 146 G N 1.053 109.878 108.800 0.042 0.000 2.142 146 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.225 146 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.225 146 G C -0.088 174.824 174.900 0.021 0.000 1.015 146 G CA -0.183 44.928 45.100 0.018 0.000 0.716 146 G HN 0.632 nan 8.290 nan 0.000 0.508 147 R N -1.308 119.225 120.500 0.056 0.000 2.854 147 R HA 0.750 5.088 4.340 -0.003 0.000 0.271 147 R C 1.108 177.477 176.300 0.116 0.000 0.994 147 R CA -0.227 55.908 56.100 0.058 0.000 0.945 147 R CB 1.423 31.757 30.300 0.056 0.000 1.194 147 R HN 0.328 nan 8.270 nan 0.000 0.476 148 T N -3.579 111.021 114.554 0.076 0.000 2.975 148 T HA 0.161 4.509 4.350 -0.003 0.000 0.261 148 T C 0.343 175.090 174.700 0.078 0.000 0.984 148 T CA 0.092 62.271 62.100 0.131 0.000 0.911 148 T CB 0.583 69.476 68.868 0.041 0.000 1.127 148 T HN 0.379 nan 8.240 nan 0.000 0.514 149 T N 1.062 115.628 114.554 0.021 0.000 2.861 149 T HA 0.752 5.100 4.350 -0.003 0.000 0.287 149 T C -0.147 174.581 174.700 0.047 0.000 1.003 149 T CA -0.033 62.072 62.100 0.007 0.000 0.977 149 T CB 1.545 70.361 68.868 -0.087 0.000 0.996 149 T HN 0.799 nan 8.240 nan 0.000 0.448 150 G N 1.560 110.399 108.800 0.066 0.000 2.337 150 G HA2 0.395 4.353 3.960 -0.003 0.000 0.298 150 G HA3 0.395 4.353 3.960 -0.003 0.000 0.298 150 G C -2.350 172.570 174.900 0.032 0.000 1.335 150 G CA -0.684 44.446 45.100 0.050 0.000 0.875 150 G HN 0.654 nan 8.290 nan 0.000 0.579 151 I N 1.194 121.772 120.570 0.013 0.000 2.439 151 I HA 0.618 4.786 4.170 -0.003 0.000 0.285 151 I C -0.274 175.841 176.117 -0.003 0.000 1.021 151 I CA -0.791 60.503 61.300 -0.010 0.000 1.091 151 I CB 1.089 39.062 38.000 -0.046 0.000 1.242 151 I HN 0.376 nan 8.210 nan 0.000 0.439 152 V N 7.873 127.782 119.914 -0.009 0.000 2.617 152 V HA 0.380 4.498 4.120 -0.003 0.000 0.298 152 V C -0.318 175.776 176.094 0.001 0.000 1.048 152 V CA -0.728 61.570 62.300 -0.005 0.000 0.964 152 V CB 2.036 33.847 31.823 -0.020 0.000 1.004 152 V HN 0.556 nan 8.190 nan 0.000 0.466 153 L N 3.975 125.202 121.223 0.008 0.000 2.366 153 L HA 0.575 4.913 4.340 -0.003 0.000 0.266 153 L C -0.764 176.111 176.870 0.008 0.000 1.010 153 L CA -0.048 54.796 54.840 0.007 0.000 0.879 153 L CB 1.139 43.203 42.059 0.008 0.000 1.228 153 L HN 0.647 nan 8.230 nan 0.000 0.439 154 D N 2.673 123.085 120.400 0.020 0.000 2.412 154 D HA 0.299 4.937 4.640 -0.003 0.000 0.224 154 D C -1.110 175.200 176.300 0.017 0.000 1.093 154 D CA 0.204 54.217 54.000 0.022 0.000 0.850 154 D CB 1.402 42.223 40.800 0.036 0.000 1.046 154 D HN 0.405 nan 8.370 nan 0.000 0.507 155 S N 2.648 118.344 115.700 -0.006 0.000 2.566 155 S HA 0.693 5.161 4.470 -0.003 0.000 0.324 155 S C 0.353 174.938 174.600 -0.026 0.000 1.081 155 S CA -0.480 57.706 58.200 -0.024 0.000 1.105 155 S CB 0.744 63.926 63.200 -0.030 0.000 0.981 155 S HN 0.527 nan 8.310 nan 0.000 0.464 156 G N 3.160 111.939 108.800 -0.034 0.000 3.392 156 G HA2 0.230 4.188 3.960 -0.003 0.000 0.188 156 G HA3 0.230 4.188 3.960 -0.003 0.000 0.188 156 G C 0.270 175.128 174.900 -0.071 0.000 1.485 156 G CA 0.091 45.162 45.100 -0.049 0.000 0.943 156 G HN 0.610 nan 8.290 nan 0.000 0.627 157 D N -1.449 118.890 120.400 -0.102 0.000 2.468 157 D HA 0.132 4.770 4.640 -0.003 0.000 0.243 157 D C 2.373 178.559 176.300 -0.191 0.000 0.994 157 D CA 1.260 55.178 54.000 -0.136 0.000 0.932 157 D CB -0.106 40.599 40.800 -0.159 0.000 1.078 157 D HN 0.347 nan 8.370 nan 0.000 0.473 158 G N -0.349 108.301 108.800 -0.251 0.000 2.662 158 G HA2 0.273 4.231 3.960 -0.003 0.000 0.212 158 G HA3 0.273 4.231 3.960 -0.003 0.000 0.212 158 G C 0.170 174.942 174.900 -0.213 0.000 1.141 158 G CA 0.411 45.293 45.100 -0.364 0.000 0.797 158 G HN 0.253 nan 8.290 nan 0.000 0.531 159 V N -1.088 118.757 119.914 -0.114 0.000 3.216 159 V HA 0.770 4.888 4.120 -0.003 0.000 0.302 159 V C -1.490 174.543 176.094 -0.101 0.000 1.286 159 V CA -0.277 61.974 62.300 -0.081 0.000 1.048 159 V CB 2.337 34.139 31.823 -0.035 0.000 1.081 159 V HN 0.092 nan 8.190 nan 0.000 0.442 160 T N 2.097 116.534 114.554 -0.195 0.000 2.886 160 T HA 0.763 5.111 4.350 -0.003 0.000 0.292 160 T C -1.409 173.111 174.700 -0.302 0.000 1.012 160 T CA -0.206 61.799 62.100 -0.158 0.000 0.982 160 T CB 0.872 69.663 68.868 -0.128 0.000 1.018 160 T HN 0.889 nan 8.240 nan 0.000 0.451 161 H N 2.407 121.447 119.070 -0.050 0.000 2.747 161 H HA 0.571 5.126 4.556 -0.003 0.000 0.371 161 H C -0.259 175.037 175.328 -0.053 0.000 1.161 161 H CA -0.877 55.141 56.048 -0.050 0.000 1.167 161 H CB 1.439 31.175 29.762 -0.043 0.000 1.732 161 H HN 0.411 nan 8.280 nan 0.000 0.544 162 N N 1.335 120.086 118.700 0.086 0.000 2.446 162 N HA 0.302 5.040 4.740 -0.003 0.000 0.265 162 N C -1.400 174.117 175.510 0.013 0.000 0.975 162 N CA -0.297 52.764 53.050 0.018 0.000 0.928 162 N CB 2.108 40.581 38.487 -0.025 0.000 1.160 162 N HN 0.184 nan 8.380 nan 0.000 0.495 163 V N 4.895 124.805 119.914 -0.007 0.000 2.380 163 V HA 0.356 4.474 4.120 -0.003 0.000 0.286 163 V C -2.240 173.835 176.094 -0.031 0.000 1.015 163 V CA -1.510 60.773 62.300 -0.028 0.000 0.834 163 V CB 1.946 33.741 31.823 -0.046 0.000 1.009 163 V HN 0.478 nan 8.190 nan 0.000 0.428 164 P HA 0.500 nan 4.420 nan 0.000 0.286 164 P C -0.857 176.461 177.300 0.030 0.000 1.269 164 P CA -0.128 62.961 63.100 -0.019 0.000 0.787 164 P CB 1.608 33.274 31.700 -0.057 0.000 0.920 165 I N 3.932 124.540 120.570 0.064 0.000 2.498 165 I HA 0.367 4.535 4.170 -0.003 0.000 0.290 165 I C -0.723 175.511 176.117 0.195 0.000 1.032 165 I CA -0.989 60.379 61.300 0.113 0.000 1.073 165 I CB 2.193 40.226 38.000 0.055 0.000 1.251 165 I HN 0.309 nan 8.210 nan 0.000 0.426 166 Y N 5.123 125.481 120.300 0.098 0.000 2.361 166 Y HA 0.285 4.833 4.550 -0.003 0.000 0.337 166 Y C 0.327 176.307 175.900 0.133 0.000 0.965 166 Y CA -0.420 57.733 58.100 0.090 0.000 1.091 166 Y CB 1.144 39.639 38.460 0.059 0.000 1.182 166 Y HN 0.615 nan 8.280 nan 0.000 0.450 167 E N 4.146 124.132 120.200 -0.357 0.000 2.440 167 E HA -0.275 4.073 4.350 -0.003 0.000 0.246 167 E C 1.036 177.747 176.600 0.186 0.000 1.165 167 E CA 1.451 57.747 56.400 -0.172 0.000 0.726 167 E CB -1.433 28.123 29.700 -0.239 0.000 1.271 167 E HN 1.242 nan 8.360 nan 0.000 0.397 168 G N -1.307 107.634 108.800 0.236 0.000 2.199 168 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.254 168 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.254 168 G C -0.216 174.858 174.900 0.289 0.000 0.982 168 G CA 0.409 45.715 45.100 0.343 0.000 0.632 168 G HN 0.214 nan 8.290 nan 0.000 0.529 169 Y N 1.375 121.740 120.300 0.108 0.000 2.335 169 Y HA 0.730 5.277 4.550 -0.004 0.000 0.338 169 Y C 0.752 176.701 175.900 0.083 0.000 0.977 169 Y CA -0.988 57.170 58.100 0.097 0.000 1.114 169 Y CB 1.497 40.021 38.460 0.107 0.000 1.182 169 Y HN 0.477 nan 8.280 nan 0.000 0.463 170 A N 3.962 126.866 122.820 0.139 0.000 2.445 170 A HA 0.452 4.770 4.320 -0.003 0.000 0.242 170 A C -0.389 177.274 177.584 0.131 0.000 1.075 170 A CA -0.360 51.727 52.037 0.085 0.000 0.777 170 A CB 0.027 19.031 19.000 0.006 0.000 1.013 170 A HN 0.832 nan 8.150 nan 0.000 0.493 171 L N 4.206 125.491 121.223 0.103 0.000 2.417 171 L HA 0.261 4.599 4.340 -0.003 0.000 0.258 171 L C -1.268 175.653 176.870 0.084 0.000 1.088 171 L CA -1.529 53.398 54.840 0.145 0.000 0.975 171 L CB 1.120 43.265 42.059 0.143 0.000 1.341 171 L HN 0.635 nan 8.230 nan 0.000 0.431 172 P HA -0.286 nan 4.420 nan 0.000 0.218 172 P C 1.280 178.612 177.300 0.052 0.000 1.152 172 P CA 1.773 64.912 63.100 0.065 0.000 0.857 172 P CB -0.156 31.591 31.700 0.079 0.000 0.787 173 H N -0.250 118.819 119.070 -0.001 0.000 2.491 173 H HA 0.168 4.722 4.556 -0.004 0.000 0.290 173 H C 1.375 176.692 175.328 -0.018 0.000 1.050 173 H CA 1.443 57.486 56.048 -0.010 0.000 1.309 173 H CB -0.721 29.032 29.762 -0.015 0.000 1.392 173 H HN 0.140 nan 8.280 nan 0.000 0.554 174 A N 1.232 123.616 122.820 -0.727 0.000 2.348 174 A HA 0.295 4.613 4.320 -0.003 0.000 0.224 174 A C 1.048 178.485 177.584 -0.244 0.000 1.227 174 A CA -0.523 51.174 52.037 -0.566 0.000 0.885 174 A CB -0.093 18.514 19.000 -0.656 0.000 0.933 174 A HN 0.242 nan 8.150 nan 0.000 0.506 175 I N 0.916 121.397 120.570 -0.148 0.000 2.618 175 I HA 0.087 4.255 4.170 -0.003 0.000 0.284 175 I C 0.064 176.163 176.117 -0.030 0.000 1.146 175 I CA 0.263 61.528 61.300 -0.058 0.000 1.425 175 I CB 0.801 38.790 38.000 -0.017 0.000 1.383 175 I HN 0.207 nan 8.210 nan 0.000 0.562 176 M N 7.306 126.900 119.600 -0.010 0.000 2.436 176 M HA 0.447 4.925 4.480 -0.003 0.000 0.331 176 M C -0.501 175.798 176.300 -0.002 0.000 1.135 176 M CA -0.303 54.983 55.300 -0.023 0.000 0.987 176 M CB 1.596 34.163 32.600 -0.056 0.000 1.687 176 M HN 0.410 nan 8.290 nan 0.000 0.445 177 R N 2.879 123.340 120.500 -0.064 0.000 2.621 177 R HA 0.784 5.122 4.340 -0.003 0.000 0.292 177 R C -2.121 174.052 176.300 -0.211 0.000 0.969 177 R CA -0.789 55.178 56.100 -0.220 0.000 0.887 177 R CB 1.433 31.629 30.300 -0.172 0.000 1.180 177 R HN 0.661 nan 8.270 nan 0.000 0.450 178 L N 3.537 124.597 121.223 -0.271 0.000 2.404 178 L HA 0.366 4.704 4.340 -0.003 0.000 0.272 178 L C -1.394 175.373 176.870 -0.172 0.000 0.980 178 L CA -0.207 54.522 54.840 -0.186 0.000 0.836 178 L CB 1.908 43.866 42.059 -0.168 0.000 1.238 178 L HN 0.645 nan 8.230 nan 0.000 0.408 179 D N 5.908 126.237 120.400 -0.119 0.000 2.608 179 D HA 0.435 5.073 4.640 -0.003 0.000 0.224 179 D C -0.773 175.510 176.300 -0.029 0.000 1.123 179 D CA 0.707 54.679 54.000 -0.046 0.000 1.030 179 D CB -0.001 40.759 40.800 -0.067 0.000 1.093 179 D HN 0.384 nan 8.370 nan 0.000 0.497 180 L N 0.974 122.161 121.223 -0.061 0.000 2.705 180 L HA 0.636 4.974 4.340 -0.003 0.000 0.260 180 L C -1.553 175.265 176.870 -0.086 0.000 0.921 180 L CA -0.214 54.583 54.840 -0.071 0.000 0.948 180 L CB 0.969 42.968 42.059 -0.100 0.000 1.427 180 L HN 0.304 nan 8.230 nan 0.000 0.432 181 A N 2.794 125.570 122.820 -0.073 0.000 3.201 181 A HA 0.710 5.028 4.320 -0.003 0.000 0.303 181 A C 0.845 178.410 177.584 -0.031 0.000 1.173 181 A CA 0.137 52.137 52.037 -0.062 0.000 0.621 181 A CB 0.009 18.962 19.000 -0.079 0.000 1.468 181 A HN 0.880 nan 8.150 nan 0.000 0.632 182 G N -0.225 108.564 108.800 -0.019 0.000 2.513 182 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.219 182 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.219 182 G C 1.483 176.377 174.900 -0.010 0.000 1.160 182 G CA 1.613 46.717 45.100 0.006 0.000 0.767 182 G HN 0.797 nan 8.290 nan 0.000 0.571 183 R N 0.598 121.067 120.500 -0.053 0.000 2.091 183 R HA -0.121 4.217 4.340 -0.003 0.000 0.238 183 R C 2.188 178.476 176.300 -0.020 0.000 1.136 183 R CA 2.111 58.179 56.100 -0.053 0.000 0.959 183 R CB -0.379 29.850 30.300 -0.118 0.000 0.856 183 R HN 0.424 nan 8.270 nan 0.000 0.437 184 D N -0.088 120.299 120.400 -0.021 0.000 2.178 184 D HA -0.128 4.511 4.640 -0.003 0.000 0.202 184 D C 1.631 177.963 176.300 0.053 0.000 0.974 184 D CA 0.677 54.682 54.000 0.008 0.000 0.841 184 D CB 0.061 40.850 40.800 -0.018 0.000 0.953 184 D HN 0.121 nan 8.370 nan 0.000 0.478 185 L N 0.501 121.755 121.223 0.052 0.000 2.093 185 L HA -0.096 4.242 4.340 -0.003 0.000 0.208 185 L C 2.329 179.260 176.870 0.100 0.000 1.085 185 L CA 1.580 56.482 54.840 0.103 0.000 0.755 185 L CB -0.917 41.210 42.059 0.113 0.000 0.904 185 L HN 0.043 nan 8.230 nan 0.000 0.435 186 T N -1.068 113.513 114.554 0.046 0.000 2.777 186 T HA -0.142 4.206 4.350 -0.003 0.000 0.266 186 T C 1.435 176.136 174.700 0.002 0.000 1.040 186 T CA 1.359 63.457 62.100 -0.003 0.000 1.141 186 T CB -0.205 68.649 68.868 -0.024 0.000 0.868 186 T HN 0.275 nan 8.240 nan 0.000 0.444 187 D N 0.106 120.531 120.400 0.041 0.000 2.178 187 D HA -0.073 4.565 4.640 -0.003 0.000 0.201 187 D C 1.655 178.019 176.300 0.107 0.000 0.980 187 D CA 0.826 54.862 54.000 0.060 0.000 0.842 187 D CB -0.296 40.544 40.800 0.067 0.000 0.948 187 D HN 0.377 nan 8.370 nan 0.000 0.472 188 Y N 1.124 121.415 120.300 -0.014 0.000 2.184 188 Y HA -0.098 4.450 4.550 -0.002 0.000 0.290 188 Y C 2.078 177.965 175.900 -0.022 0.000 1.129 188 Y CA 0.749 58.845 58.100 -0.007 0.000 1.144 188 Y CB -0.624 37.838 38.460 0.004 0.000 0.995 188 Y HN -0.083 nan 8.280 nan 0.000 0.513 189 L N 0.337 121.463 121.223 -0.161 0.000 2.083 189 L HA -0.191 4.147 4.340 -0.003 0.000 0.209 189 L C 2.516 179.258 176.870 -0.214 0.000 1.083 189 L CA 2.129 56.806 54.840 -0.273 0.000 0.752 189 L CB -0.858 41.085 42.059 -0.193 0.000 0.899 189 L HN 0.443 nan 8.230 nan 0.000 0.433 190 M N -0.907 118.611 119.600 -0.138 0.000 2.117 190 M HA -0.265 4.213 4.480 -0.003 0.000 0.262 190 M C 2.341 178.653 176.300 0.021 0.000 1.065 190 M CA 1.998 57.255 55.300 -0.072 0.000 1.114 190 M CB -0.194 32.391 32.600 -0.025 0.000 1.361 190 M HN 0.275 nan 8.290 nan 0.000 0.408 191 K N 0.897 121.288 120.400 -0.014 0.000 1.985 191 K HA -0.200 4.118 4.320 -0.003 0.000 0.210 191 K C 1.925 178.504 176.600 -0.034 0.000 1.047 191 K CA 2.239 58.529 56.287 0.004 0.000 0.932 191 K CB -0.610 31.909 32.500 0.031 0.000 0.716 191 K HN 0.670 nan 8.250 nan 0.000 0.439 192 I N -0.907 119.569 120.570 -0.157 0.000 2.286 192 I HA -0.245 3.923 4.170 -0.003 0.000 0.248 192 I C 1.957 178.053 176.117 -0.034 0.000 1.115 192 I CA 1.315 62.526 61.300 -0.148 0.000 1.392 192 I CB -0.470 37.351 38.000 -0.297 0.000 1.065 192 I HN 0.112 nan 8.210 nan 0.000 0.418 193 L N 0.940 122.166 121.223 0.006 0.000 2.093 193 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 193 L C 2.727 179.765 176.870 0.280 0.000 1.085 193 L CA 1.763 56.701 54.840 0.163 0.000 0.755 193 L CB -1.017 41.156 42.059 0.190 0.000 0.904 193 L HN 0.296 nan 8.230 nan 0.000 0.435 194 T N -0.665 114.027 114.554 0.230 0.000 2.867 194 T HA -0.149 4.199 4.350 -0.003 0.000 0.268 194 T C 1.699 176.448 174.700 0.081 0.000 1.057 194 T CA 1.117 63.312 62.100 0.158 0.000 1.136 194 T CB -0.109 68.833 68.868 0.123 0.000 0.874 194 T HN 0.409 nan 8.240 nan 0.000 0.466 195 E N 0.918 121.156 120.200 0.063 0.000 2.150 195 E HA -0.031 4.317 4.350 -0.003 0.000 0.193 195 E C 2.237 178.857 176.600 0.032 0.000 0.985 195 E CA 0.602 57.019 56.400 0.029 0.000 0.814 195 E CB -0.094 29.612 29.700 0.009 0.000 0.752 195 E HN 0.367 nan 8.360 nan 0.000 0.466 196 R N -0.402 120.146 120.500 0.081 0.000 2.339 196 R HA -0.020 4.318 4.340 -0.003 0.000 0.199 196 R C 1.141 177.457 176.300 0.026 0.000 1.018 196 R CA 0.599 56.758 56.100 0.099 0.000 1.036 196 R CB 0.287 30.709 30.300 0.204 0.000 0.899 196 R HN 0.316 nan 8.270 nan 0.000 0.473 197 G N -0.637 108.151 108.800 -0.020 0.000 2.231 197 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.206 197 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.206 197 G C -0.362 174.355 174.900 -0.305 0.000 0.996 197 G CA -0.598 44.386 45.100 -0.192 0.000 0.645 197 G HN 0.246 nan 8.290 nan 0.000 0.498 198 Y N 1.960 122.211 120.300 -0.081 0.000 2.350 198 Y HA 0.625 5.172 4.550 -0.004 0.000 0.340 198 Y C 0.950 176.603 175.900 -0.411 0.000 1.006 198 Y CA -0.215 57.742 58.100 -0.238 0.000 1.166 198 Y CB 1.753 40.110 38.460 -0.172 0.000 1.168 198 Y HN 0.112 nan 8.280 nan 0.000 0.502 199 S N 5.243 120.735 115.700 -0.346 0.000 2.430 199 S HA 0.375 4.843 4.470 -0.003 0.000 0.282 199 S C -0.999 173.298 174.600 -0.505 0.000 1.186 199 S CA -0.295 57.721 58.200 -0.307 0.000 1.060 199 S CB -0.833 62.257 63.200 -0.184 0.000 0.966 199 S HN 0.501 nan 8.310 nan 0.000 0.501 200 F N 4.734 124.715 119.950 0.053 0.000 2.610 200 F HA 0.416 4.941 4.527 -0.004 0.000 0.355 200 F C 0.554 176.370 175.800 0.025 0.000 1.140 200 F CA -0.720 57.302 58.000 0.037 0.000 1.037 200 F CB 1.495 40.511 39.000 0.027 0.000 1.287 200 F HN 0.400 nan 8.300 nan 0.000 0.457 201 V N -0.367 119.643 119.914 0.161 0.000 3.264 201 V HA 0.008 4.126 4.120 -0.003 0.000 0.217 201 V C 1.071 177.216 176.094 0.086 0.000 1.236 201 V CA 0.645 63.005 62.300 0.100 0.000 1.287 201 V CB 0.337 32.192 31.823 0.054 0.000 1.241 201 V HN 0.681 nan 8.190 nan 0.000 0.518 202 T N 0.042 114.640 114.554 0.073 0.000 2.788 202 T HA -0.052 4.296 4.350 -0.003 0.000 0.333 202 T C 1.423 176.160 174.700 0.062 0.000 1.090 202 T CA 0.823 62.957 62.100 0.056 0.000 1.094 202 T CB 0.647 69.542 68.868 0.046 0.000 0.999 202 T HN 0.646 nan 8.240 nan 0.000 0.549 203 T N -0.813 113.765 114.554 0.040 0.000 2.867 203 T HA 0.008 4.356 4.350 -0.003 0.000 0.268 203 T C 2.285 177.007 174.700 0.036 0.000 1.057 203 T CA 0.888 63.009 62.100 0.034 0.000 1.136 203 T CB -0.885 67.990 68.868 0.010 0.000 0.874 203 T HN 0.873 nan 8.240 nan 0.000 0.466 204 A N 2.135 124.976 122.820 0.035 0.000 1.851 204 A HA -0.148 4.170 4.320 -0.003 0.000 0.216 204 A C 2.310 179.936 177.584 0.069 0.000 1.195 204 A CA 1.923 53.984 52.037 0.039 0.000 0.622 204 A CB -1.022 17.999 19.000 0.034 0.000 0.831 204 A HN 0.657 nan 8.150 nan 0.000 0.444 205 E N -1.022 119.240 120.200 0.103 0.000 2.097 205 E HA -0.251 4.097 4.350 -0.003 0.000 0.196 205 E C 2.266 178.963 176.600 0.162 0.000 1.000 205 E CA 1.331 57.843 56.400 0.188 0.000 0.804 205 E CB -0.193 29.651 29.700 0.240 0.000 0.740 205 E HN 0.576 nan 8.360 nan 0.000 0.454 206 R N 0.923 121.481 120.500 0.097 0.000 2.139 206 R HA -0.193 4.145 4.340 -0.003 0.000 0.243 206 R C 1.815 178.099 176.300 -0.027 0.000 1.145 206 R CA 1.290 57.402 56.100 0.021 0.000 0.976 206 R CB 0.075 30.393 30.300 0.030 0.000 0.866 206 R HN 0.070 nan 8.270 nan 0.000 0.449 207 E N 0.404 120.609 120.200 0.009 0.000 2.265 207 E HA -0.173 4.175 4.350 -0.003 0.000 0.196 207 E C 1.847 178.436 176.600 -0.019 0.000 0.996 207 E CA 0.705 57.104 56.400 -0.001 0.000 0.832 207 E CB -0.022 29.691 29.700 0.021 0.000 0.756 207 E HN 0.410 nan 8.360 nan 0.000 0.491 208 I N 0.236 120.799 120.570 -0.011 0.000 2.233 208 I HA -0.174 3.994 4.170 -0.003 0.000 0.243 208 I C 2.441 178.419 176.117 -0.231 0.000 1.093 208 I CA 0.659 61.952 61.300 -0.012 0.000 1.380 208 I CB -1.316 36.762 38.000 0.130 0.000 1.067 208 I HN -0.063 nan 8.210 nan 0.000 0.413 209 V N 1.171 120.841 119.914 -0.406 0.000 2.295 209 V HA -0.264 3.854 4.120 -0.003 0.000 0.246 209 V C 2.782 178.689 176.094 -0.311 0.000 1.049 209 V CA 1.888 63.876 62.300 -0.519 0.000 1.024 209 V CB -0.839 30.663 31.823 -0.536 0.000 0.648 209 V HN 0.387 nan 8.190 nan 0.000 0.447 210 R N 0.168 120.554 120.500 -0.190 0.000 2.096 210 R HA -0.279 4.059 4.340 -0.003 0.000 0.240 210 R C 2.133 178.357 176.300 -0.128 0.000 1.139 210 R CA 2.505 58.533 56.100 -0.121 0.000 0.952 210 R CB -0.504 29.755 30.300 -0.068 0.000 0.854 210 R HN 0.651 nan 8.270 nan 0.000 0.436 211 D N -0.196 120.130 120.400 -0.125 0.000 2.144 211 D HA -0.122 4.516 4.640 -0.003 0.000 0.199 211 D C 1.895 178.073 176.300 -0.205 0.000 0.984 211 D CA 1.233 55.178 54.000 -0.092 0.000 0.834 211 D CB 0.023 40.830 40.800 0.012 0.000 0.955 211 D HN 0.342 nan 8.370 nan 0.000 0.465 212 I N 0.126 120.437 120.570 -0.432 0.000 2.226 212 I HA -0.223 3.945 4.170 -0.003 0.000 0.245 212 I C 2.509 178.450 176.117 -0.294 0.000 1.100 212 I CA 0.912 61.830 61.300 -0.636 0.000 1.374 212 I CB -0.386 37.141 38.000 -0.787 0.000 1.057 212 I HN 0.064 nan 8.210 nan 0.000 0.413 213 K N 1.575 121.851 120.400 -0.207 0.000 2.001 213 K HA -0.253 4.065 4.320 -0.003 0.000 0.214 213 K C 1.957 178.550 176.600 -0.012 0.000 1.050 213 K CA 2.106 58.353 56.287 -0.066 0.000 0.934 213 K CB -0.136 32.346 32.500 -0.030 0.000 0.718 213 K HN 0.331 nan 8.250 nan 0.000 0.443 214 E N 0.119 120.279 120.200 -0.068 0.000 2.160 214 E HA -0.193 4.155 4.350 -0.003 0.000 0.195 214 E C 1.977 178.552 176.600 -0.043 0.000 0.991 214 E CA 1.341 57.685 56.400 -0.092 0.000 0.810 214 E CB 0.062 29.701 29.700 -0.101 0.000 0.742 214 E HN 0.347 nan 8.360 nan 0.000 0.466 215 K N -0.248 120.138 120.400 -0.023 0.000 2.284 215 K HA 0.036 4.354 4.320 -0.003 0.000 0.198 215 K C 1.434 178.068 176.600 0.056 0.000 1.048 215 K CA 0.440 56.741 56.287 0.023 0.000 0.987 215 K CB 0.411 32.945 32.500 0.057 0.000 0.800 215 K HN -0.002 nan 8.250 nan 0.000 0.486 216 L N -0.387 120.862 121.223 0.043 0.000 2.717 216 L HA 0.152 4.490 4.340 -0.003 0.000 0.239 216 L C 0.417 177.388 176.870 0.169 0.000 1.086 216 L CA 0.064 54.960 54.840 0.093 0.000 0.897 216 L CB 0.383 42.461 42.059 0.031 0.000 1.214 216 L HN -0.011 nan 8.230 nan 0.000 0.508 217 C N 0.751 120.148 119.300 0.161 0.000 2.605 217 C HA 0.487 4.945 4.460 -0.003 0.000 0.404 217 C C -0.076 175.154 174.990 0.400 0.000 1.284 217 C CA -0.438 58.700 59.018 0.199 0.000 2.199 217 C CB -0.632 27.245 27.740 0.228 0.000 2.647 217 C HN 0.450 nan 8.230 nan 0.000 0.604 218 Y N -0.665 119.783 120.300 0.246 0.000 2.638 218 Y HA 0.710 5.258 4.550 -0.002 0.000 0.335 218 Y C -1.171 174.823 175.900 0.156 0.000 1.155 218 Y CA -1.411 56.836 58.100 0.244 0.000 1.046 218 Y CB 0.267 38.839 38.460 0.186 0.000 1.303 218 Y HN 0.299 nan 8.280 nan 0.000 0.460 219 V N 2.536 122.653 119.914 0.338 0.000 2.439 219 V HA 0.768 4.886 4.120 -0.003 0.000 0.282 219 V C 0.340 176.596 176.094 0.271 0.000 1.039 219 V CA -0.247 62.159 62.300 0.178 0.000 0.913 219 V CB 0.928 32.842 31.823 0.152 0.000 0.983 219 V HN 1.053 nan 8.190 nan 0.000 0.460 220 A N 3.770 126.666 122.820 0.125 0.000 2.327 220 A HA 0.557 4.875 4.320 -0.003 0.000 0.283 220 A C 0.698 178.239 177.584 -0.072 0.000 1.127 220 A CA -0.409 51.660 52.037 0.053 0.000 0.810 220 A CB 0.683 19.597 19.000 -0.143 0.000 1.066 220 A HN 0.852 nan 8.150 nan 0.000 0.492 221 L N 0.608 121.785 121.223 -0.076 0.000 2.141 221 L HA 0.074 4.412 4.340 -0.003 0.000 0.209 221 L C 0.136 176.927 176.870 -0.132 0.000 1.094 221 L CA 2.027 56.799 54.840 -0.114 0.000 0.763 221 L CB -0.084 41.926 42.059 -0.083 0.000 0.908 221 L HN 0.736 nan 8.230 nan 0.000 0.437 222 D N -1.934 118.400 120.400 -0.109 0.000 2.386 222 D HA 0.021 4.659 4.640 -0.003 0.000 0.247 222 D C 0.635 176.903 176.300 -0.053 0.000 1.336 222 D CA -0.508 53.444 54.000 -0.081 0.000 0.976 222 D CB 0.425 41.178 40.800 -0.079 0.000 1.257 222 D HN -0.001 nan 8.370 nan 0.000 0.570 223 F N 3.272 123.130 119.950 -0.154 0.000 2.115 223 F HA -0.164 4.362 4.527 -0.002 0.000 0.300 223 F C 1.733 177.510 175.800 -0.038 0.000 1.092 223 F CA 1.875 59.823 58.000 -0.087 0.000 1.245 223 F CB 0.249 39.252 39.000 0.005 0.000 0.995 223 F HN 0.478 nan 8.300 nan 0.000 0.481 224 E N -0.558 119.606 120.200 -0.060 0.000 2.072 224 E HA -0.247 4.101 4.350 -0.003 0.000 0.191 224 E C 1.972 178.481 176.600 -0.153 0.000 0.985 224 E CA 1.224 57.546 56.400 -0.130 0.000 0.801 224 E CB -0.369 29.319 29.700 -0.020 0.000 0.750 224 E HN 0.498 nan 8.360 nan 0.000 0.452 225 N N 0.897 119.521 118.700 -0.127 0.000 2.084 225 N HA -0.228 4.510 4.740 -0.003 0.000 0.190 225 N C 1.801 177.210 175.510 -0.168 0.000 1.030 225 N CA 1.479 54.457 53.050 -0.120 0.000 0.849 225 N CB 0.043 38.470 38.487 -0.099 0.000 1.012 225 N HN -0.046 nan 8.380 nan 0.000 0.423 226 E N -0.285 119.749 120.200 -0.277 0.000 2.077 226 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 226 E C 1.814 178.230 176.600 -0.307 0.000 0.989 226 E CA 1.013 57.148 56.400 -0.442 0.000 0.800 226 E CB -0.268 28.873 29.700 -0.933 0.000 0.746 226 E HN 0.389 nan 8.360 nan 0.000 0.452 227 M N -0.173 119.254 119.600 -0.288 0.000 2.117 227 M HA -0.057 4.421 4.480 -0.003 0.000 0.262 227 M C 1.925 178.200 176.300 -0.043 0.000 1.065 227 M CA 1.845 57.082 55.300 -0.106 0.000 1.114 227 M CB -0.446 31.937 32.600 -0.362 0.000 1.361 227 M HN 0.180 nan 8.290 nan 0.000 0.408 228 A N -1.644 121.129 122.820 -0.078 0.000 1.897 228 A HA -0.107 4.211 4.320 -0.003 0.000 0.215 228 A C 2.166 179.739 177.584 -0.017 0.000 1.181 228 A CA 2.051 54.063 52.037 -0.043 0.000 0.620 228 A CB -1.245 17.725 19.000 -0.050 0.000 0.821 228 A HN 0.518 nan 8.150 nan 0.000 0.443 229 T N 0.540 115.081 114.554 -0.023 0.000 2.684 229 T HA -0.077 4.271 4.350 -0.003 0.000 0.267 229 T C 2.203 176.928 174.700 0.042 0.000 1.036 229 T CA 1.668 63.768 62.100 0.000 0.000 1.148 229 T CB -0.461 68.399 68.868 -0.013 0.000 0.863 229 T HN 0.587 nan 8.240 nan 0.000 0.436 230 A N 1.244 124.118 122.820 0.090 0.000 1.972 230 A HA 0.174 4.492 4.320 -0.003 0.000 0.219 230 A C 2.541 180.161 177.584 0.061 0.000 1.169 230 A CA 1.741 53.852 52.037 0.124 0.000 0.635 230 A CB -0.865 18.270 19.000 0.225 0.000 0.810 230 A HN 0.519 nan 8.150 nan 0.000 0.446 231 A N -0.311 122.532 122.820 0.037 0.000 2.067 231 A HA 0.114 4.432 4.320 -0.003 0.000 0.217 231 A C 2.113 179.704 177.584 0.011 0.000 1.156 231 A CA 1.722 53.768 52.037 0.016 0.000 0.683 231 A CB -0.394 18.607 19.000 0.002 0.000 0.808 231 A HN 0.989 nan 8.150 nan 0.000 0.455 232 S N -2.293 113.414 115.700 0.012 0.000 2.578 232 S HA 0.449 4.917 4.470 -0.003 0.000 0.231 232 S C 0.330 174.938 174.600 0.012 0.000 0.994 232 S CA 0.440 58.644 58.200 0.008 0.000 0.956 232 S CB -0.088 63.113 63.200 0.001 0.000 0.870 232 S HN 0.487 nan 8.310 nan 0.000 0.494 233 S N 0.575 116.287 115.700 0.021 0.000 2.688 233 S HA 0.627 5.095 4.470 -0.003 0.000 0.275 233 S C -0.173 174.447 174.600 0.033 0.000 1.175 233 S CA 0.152 58.365 58.200 0.023 0.000 0.818 233 S CB 1.169 64.382 63.200 0.022 0.000 1.157 233 S HN 0.577 nan 8.310 nan 0.000 0.482 234 S N 0.228 115.948 115.700 0.034 0.000 2.819 234 S HA 0.159 4.627 4.470 -0.003 0.000 0.249 234 S C 1.238 175.866 174.600 0.047 0.000 1.030 234 S CA 0.625 58.849 58.200 0.041 0.000 1.052 234 S CB -0.192 63.027 63.200 0.032 0.000 1.017 234 S HN 0.981 nan 8.310 nan 0.000 0.576 235 S N 1.156 116.883 115.700 0.045 0.000 2.507 235 S HA 0.110 4.578 4.470 -0.003 0.000 0.235 235 S C 1.153 175.792 174.600 0.064 0.000 0.988 235 S CA 0.368 58.594 58.200 0.043 0.000 0.944 235 S CB -0.475 62.741 63.200 0.027 0.000 0.762 235 S HN 0.391 nan 8.310 nan 0.000 0.526 236 L N 1.484 122.767 121.223 0.100 0.000 2.667 236 L HA 0.408 4.746 4.340 -0.003 0.000 0.232 236 L C 0.247 177.210 176.870 0.155 0.000 1.138 236 L CA 0.129 55.066 54.840 0.163 0.000 0.921 236 L CB -0.465 41.753 42.059 0.264 0.000 1.180 236 L HN 0.330 nan 8.230 nan 0.000 0.487 237 E N 0.571 120.831 120.200 0.101 0.000 2.289 237 E HA 0.292 4.640 4.350 -0.003 0.000 0.278 237 E C -0.193 176.453 176.600 0.076 0.000 1.032 237 E CA -0.298 56.150 56.400 0.080 0.000 0.854 237 E CB 1.112 30.846 29.700 0.057 0.000 1.046 237 E HN -0.096 nan 8.360 nan 0.000 0.409 238 K N 1.359 121.804 120.400 0.076 0.000 2.385 238 K HA 0.501 4.819 4.320 -0.003 0.000 0.248 238 K C -0.762 175.880 176.600 0.070 0.000 0.955 238 K CA -0.803 55.530 56.287 0.077 0.000 0.816 238 K CB 2.304 34.861 32.500 0.095 0.000 1.250 238 K HN 0.346 nan 8.250 nan 0.000 0.434 239 S N 0.820 116.567 115.700 0.079 0.000 2.532 239 S HA 0.551 5.019 4.470 -0.003 0.000 0.301 239 S C -1.421 173.268 174.600 0.149 0.000 1.083 239 S CA -0.668 57.585 58.200 0.088 0.000 1.025 239 S CB 1.070 64.305 63.200 0.058 0.000 1.056 239 S HN 0.515 nan 8.310 nan 0.000 0.494 240 Y N 1.367 121.656 120.300 -0.018 0.000 2.457 240 Y HA 0.398 4.946 4.550 -0.003 0.000 0.343 240 Y C -0.626 175.269 175.900 -0.009 0.000 0.994 240 Y CA -0.664 57.425 58.100 -0.018 0.000 1.031 240 Y CB 1.305 39.741 38.460 -0.039 0.000 1.246 240 Y HN 0.713 nan 8.280 nan 0.000 0.449 241 E N 6.578 126.520 120.200 -0.431 0.000 2.115 241 E HA 0.359 4.707 4.350 -0.003 0.000 0.282 241 E C -1.025 175.383 176.600 -0.320 0.000 0.987 241 E CA -0.436 55.803 56.400 -0.269 0.000 0.797 241 E CB 0.688 30.261 29.700 -0.212 0.000 1.086 241 E HN 0.740 nan 8.360 nan 0.000 0.397 242 L N 6.121 127.325 121.223 -0.031 0.000 2.464 242 L HA 0.167 4.505 4.340 -0.003 0.000 0.264 242 L C -1.165 175.724 176.870 0.031 0.000 1.199 242 L CA -1.489 53.408 54.840 0.096 0.000 0.818 242 L CB 0.389 42.565 42.059 0.194 0.000 1.102 242 L HN 0.594 nan 8.230 nan 0.000 0.473 243 P HA -0.140 nan 4.420 nan 0.000 0.225 243 P C 0.341 177.660 177.300 0.031 0.000 1.148 243 P CA 0.938 64.061 63.100 0.037 0.000 0.779 243 P CB -0.014 31.724 31.700 0.063 0.000 0.780 244 D N -1.483 118.944 120.400 0.045 0.000 2.328 244 D HA 0.128 4.766 4.640 -0.003 0.000 0.221 244 D C 1.463 177.778 176.300 0.025 0.000 1.072 244 D CA 0.309 54.327 54.000 0.030 0.000 0.850 244 D CB -0.664 40.154 40.800 0.030 0.000 0.922 244 D HN 0.230 nan 8.370 nan 0.000 0.516 245 G N -0.201 108.612 108.800 0.021 0.000 2.241 245 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.244 245 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.244 245 G C 0.221 175.140 174.900 0.031 0.000 0.998 245 G CA 0.062 45.171 45.100 0.014 0.000 0.621 245 G HN 0.471 nan 8.290 nan 0.000 0.519 246 Q N -0.179 119.659 119.800 0.063 0.000 2.421 246 Q HA 0.466 4.804 4.340 -0.003 0.000 0.255 246 Q C -0.030 176.030 176.000 0.099 0.000 1.013 246 Q CA 0.246 56.113 55.803 0.106 0.000 0.895 246 Q CB 1.864 30.715 28.738 0.188 0.000 1.271 246 Q HN 0.242 nan 8.270 nan 0.000 0.460 247 V N 3.716 123.695 119.914 0.108 0.000 2.225 247 V HA 0.110 4.228 4.120 -0.003 0.000 0.264 247 V C -0.295 175.851 176.094 0.087 0.000 1.067 247 V CA -0.544 61.801 62.300 0.075 0.000 0.903 247 V CB 0.346 32.198 31.823 0.048 0.000 1.136 247 V HN 0.589 nan 8.190 nan 0.000 0.456 248 I N 3.749 124.339 120.570 0.033 0.000 2.648 248 I HA 0.354 4.522 4.170 -0.003 0.000 0.284 248 I C 0.579 176.683 176.117 -0.021 0.000 1.153 248 I CA 1.049 62.275 61.300 -0.124 0.000 1.426 248 I CB 1.345 39.031 38.000 -0.524 0.000 1.381 248 I HN 0.612 nan 8.210 nan 0.000 0.571 249 T N 7.784 122.336 114.554 -0.005 0.000 2.863 249 T HA 0.756 5.104 4.350 -0.003 0.000 0.285 249 T C -0.514 174.182 174.700 -0.007 0.000 1.009 249 T CA -0.732 61.379 62.100 0.019 0.000 0.989 249 T CB 0.668 69.561 68.868 0.042 0.000 1.004 249 T HN 0.575 nan 8.240 nan 0.000 0.455 250 I N 0.847 121.412 120.570 -0.009 0.000 2.934 250 I HA 0.916 5.084 4.170 -0.003 0.000 0.306 250 I C 0.388 176.498 176.117 -0.013 0.000 1.110 250 I CA -1.248 60.031 61.300 -0.035 0.000 1.019 250 I CB 1.875 39.826 38.000 -0.081 0.000 1.227 250 I HN 0.758 nan 8.210 nan 0.000 0.434 251 G N 2.357 111.130 108.800 -0.044 0.000 2.477 251 G HA2 0.039 3.997 3.960 -0.003 0.000 0.197 251 G HA3 0.039 3.997 3.960 -0.003 0.000 0.197 251 G C 0.611 175.426 174.900 -0.142 0.000 1.860 251 G CA 0.445 45.535 45.100 -0.016 0.000 0.714 251 G HN 0.715 nan 8.290 nan 0.000 0.782 252 N N 2.048 120.599 118.700 -0.249 0.000 2.381 252 N HA -0.083 4.655 4.740 -0.003 0.000 0.182 252 N C 1.634 176.609 175.510 -0.892 0.000 1.025 252 N CA 1.725 54.329 53.050 -0.743 0.000 0.888 252 N CB -0.392 37.857 38.487 -0.396 0.000 0.965 252 N HN 0.553 nan 8.380 nan 0.000 0.438 253 E N 0.695 120.626 120.200 -0.449 0.000 2.409 253 E HA -0.147 4.201 4.350 -0.003 0.000 0.198 253 E C 1.625 178.011 176.600 -0.356 0.000 1.024 253 E CA 0.382 56.572 56.400 -0.350 0.000 0.861 253 E CB -0.263 29.290 29.700 -0.245 0.000 0.788 253 E HN 0.414 nan 8.360 nan 0.000 0.521 254 R N 0.351 120.612 120.500 -0.398 0.000 2.081 254 R HA -0.106 4.232 4.340 -0.003 0.000 0.235 254 R C 1.932 177.984 176.300 -0.414 0.000 1.131 254 R CA 2.114 58.045 56.100 -0.282 0.000 0.960 254 R CB -0.196 30.052 30.300 -0.088 0.000 0.856 254 R HN 0.382 nan 8.270 nan 0.000 0.436 255 F N -2.574 117.140 119.950 -0.395 0.000 2.720 255 F HA 0.389 4.914 4.527 -0.004 0.000 0.301 255 F C 1.587 177.373 175.800 -0.023 0.000 1.103 255 F CA -0.549 57.195 58.000 -0.427 0.000 1.291 255 F CB -0.128 38.518 39.000 -0.589 0.000 1.086 255 F HN -0.278 nan 8.300 nan 0.000 0.592 256 R N 0.217 120.610 120.500 -0.178 0.000 2.092 256 R HA -0.107 4.231 4.340 -0.003 0.000 0.231 256 R C 2.365 178.836 176.300 0.285 0.000 1.119 256 R CA 1.401 57.655 56.100 0.257 0.000 0.970 256 R CB -0.984 29.389 30.300 0.121 0.000 0.864 256 R HN 0.567 nan 8.270 nan 0.000 0.440 257 C N 1.438 120.798 119.300 0.100 0.000 2.413 257 C HA -0.040 4.418 4.460 -0.003 0.000 0.278 257 C C -0.613 174.416 174.990 0.066 0.000 1.224 257 C CA 0.890 60.015 59.018 0.178 0.000 1.732 257 C CB -1.019 26.722 27.740 0.001 0.000 2.050 257 C HN 0.266 nan 8.230 nan 0.000 0.463 258 P HA -0.052 nan 4.420 nan 0.000 0.221 258 P C 1.300 178.484 177.300 -0.194 0.000 1.150 258 P CA 1.487 64.358 63.100 -0.382 0.000 0.800 258 P CB -0.272 30.962 31.700 -0.777 0.000 0.787 259 E N -0.182 119.947 120.200 -0.118 0.000 2.233 259 E HA -0.193 4.155 4.350 -0.003 0.000 0.199 259 E C 1.559 177.883 176.600 -0.460 0.000 1.004 259 E CA 1.749 57.991 56.400 -0.264 0.000 0.819 259 E CB -1.391 28.023 29.700 -0.476 0.000 0.738 259 E HN 0.138 nan 8.360 nan 0.000 0.478 260 T N 0.575 114.899 114.554 -0.384 0.000 2.759 260 T HA -0.158 4.190 4.350 -0.003 0.000 0.269 260 T C 1.736 176.224 174.700 -0.354 0.000 1.042 260 T CA 1.375 63.214 62.100 -0.435 0.000 1.140 260 T CB -0.249 68.437 68.868 -0.304 0.000 0.864 260 T HN 0.200 nan 8.240 nan 0.000 0.455 261 L N -0.595 120.441 121.223 -0.311 0.000 2.127 261 L HA -0.054 4.284 4.340 -0.003 0.000 0.211 261 L C 2.018 178.565 176.870 -0.537 0.000 1.089 261 L CA 1.332 55.929 54.840 -0.404 0.000 0.757 261 L CB -0.498 41.276 42.059 -0.475 0.000 0.899 261 L HN 0.261 nan 8.230 nan 0.000 0.434 262 F N -0.930 118.876 119.950 -0.239 0.000 2.619 262 F HA 0.084 4.610 4.527 -0.003 0.000 0.293 262 F C 1.014 176.688 175.800 -0.209 0.000 1.119 262 F CA 0.233 58.126 58.000 -0.179 0.000 1.445 262 F CB 0.292 39.098 39.000 -0.323 0.000 1.119 262 F HN 0.003 nan 8.300 nan 0.000 0.573 263 Q N 0.129 119.749 119.800 -0.299 0.000 3.090 263 Q HA 0.198 4.536 4.340 -0.003 0.000 0.241 263 Q C -2.189 173.560 176.000 -0.418 0.000 0.958 263 Q CA -1.539 54.022 55.803 -0.403 0.000 0.715 263 Q CB 1.440 29.736 28.738 -0.737 0.000 1.298 263 Q HN -0.013 nan 8.270 nan 0.000 0.468 264 P HA -0.221 nan 4.420 nan 0.000 0.221 264 P C 1.343 178.575 177.300 -0.114 0.000 1.145 264 P CA 1.389 64.379 63.100 -0.184 0.000 0.795 264 P CB 0.234 31.853 31.700 -0.136 0.000 0.775 265 S N -1.801 113.864 115.700 -0.058 0.000 2.465 265 S HA -0.168 4.300 4.470 -0.003 0.000 0.241 265 S C 1.800 176.484 174.600 0.140 0.000 1.000 265 S CA 0.879 59.104 58.200 0.041 0.000 0.964 265 S CB -1.864 61.383 63.200 0.079 0.000 0.763 265 S HN 0.196 nan 8.310 nan 0.000 0.512 266 F N 0.336 120.165 119.950 -0.202 0.000 2.333 266 F HA 0.070 4.594 4.527 -0.005 0.000 0.300 266 F C 1.423 176.994 175.800 -0.382 0.000 1.083 266 F CA 0.225 58.053 58.000 -0.286 0.000 1.395 266 F CB -0.013 38.715 39.000 -0.454 0.000 1.056 266 F HN 0.278 nan 8.300 nan 0.000 0.529 267 I N -0.555 119.931 120.570 -0.139 0.000 3.976 267 I HA 0.214 4.382 4.170 -0.003 0.000 0.337 267 I C 1.300 177.387 176.117 -0.051 0.000 1.359 267 I CA 0.217 61.428 61.300 -0.148 0.000 1.098 267 I CB 0.026 37.915 38.000 -0.186 0.000 1.027 267 I HN 0.108 nan 8.210 nan 0.000 0.394 268 G N 1.022 109.809 108.800 -0.022 0.000 2.160 268 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.244 268 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.244 268 G C 0.320 175.209 174.900 -0.018 0.000 1.022 268 G CA 0.026 45.122 45.100 -0.007 0.000 0.741 268 G HN 0.282 nan 8.290 nan 0.000 0.508 269 M N 0.090 119.671 119.600 -0.033 0.000 2.364 269 M HA 0.366 4.844 4.480 -0.003 0.000 0.334 269 M C 1.164 177.442 176.300 -0.037 0.000 1.107 269 M CA -0.457 54.818 55.300 -0.041 0.000 0.988 269 M CB 1.416 33.979 32.600 -0.062 0.000 1.673 269 M HN 0.359 nan 8.290 nan 0.000 0.441 270 E N 0.509 120.690 120.200 -0.032 0.000 2.465 270 E HA 0.089 4.437 4.350 -0.003 0.000 0.191 270 E C -0.088 176.489 176.600 -0.039 0.000 1.053 270 E CA -0.279 56.104 56.400 -0.027 0.000 0.869 270 E CB 0.162 29.851 29.700 -0.018 0.000 0.977 270 E HN 0.600 nan 8.360 nan 0.000 0.483 271 S N 0.607 116.275 115.700 -0.053 0.000 2.593 271 S HA 0.454 4.922 4.470 -0.003 0.000 0.269 271 S C 0.601 175.157 174.600 -0.074 0.000 1.334 271 S CA -0.518 57.643 58.200 -0.064 0.000 1.015 271 S CB 1.340 64.494 63.200 -0.076 0.000 0.912 271 S HN 0.347 nan 8.310 nan 0.000 0.541 272 A N 1.576 124.347 122.820 -0.081 0.000 2.425 272 A HA 0.583 4.901 4.320 -0.003 0.000 0.242 272 A C 0.934 178.443 177.584 -0.124 0.000 1.077 272 A CA -0.096 51.881 52.037 -0.101 0.000 0.781 272 A CB -0.722 18.214 19.000 -0.106 0.000 1.020 272 A HN 1.268 nan 8.150 nan 0.000 0.494 273 G N -0.481 108.237 108.800 -0.135 0.000 2.616 273 G HA2 0.399 4.357 3.960 -0.003 0.000 0.268 273 G HA3 0.399 4.357 3.960 -0.003 0.000 0.268 273 G C 1.029 175.840 174.900 -0.148 0.000 1.213 273 G CA -0.052 44.988 45.100 -0.100 0.000 0.926 273 G HN 1.159 nan 8.290 nan 0.000 0.523 274 I N -1.530 118.932 120.570 -0.180 0.000 2.361 274 I HA -0.183 3.985 4.170 -0.003 0.000 0.251 274 I C 2.256 178.350 176.117 -0.038 0.000 1.133 274 I CA 1.728 62.918 61.300 -0.183 0.000 1.413 274 I CB -0.601 37.197 38.000 -0.337 0.000 1.073 274 I HN 0.630 nan 8.210 nan 0.000 0.424 275 H N 1.626 120.669 119.070 -0.045 0.000 2.395 275 H HA -0.009 4.546 4.556 -0.003 0.000 0.299 275 H C 1.559 176.944 175.328 0.095 0.000 1.070 275 H CA 1.563 57.677 56.048 0.110 0.000 1.356 275 H CB -0.855 29.056 29.762 0.249 0.000 1.401 275 H HN 0.532 nan 8.280 nan 0.000 0.524 276 E N 0.797 120.649 120.200 -0.580 0.000 2.072 276 E HA -0.094 4.254 4.350 -0.003 0.000 0.190 276 E C 2.372 178.925 176.600 -0.079 0.000 0.982 276 E CA 1.718 57.925 56.400 -0.322 0.000 0.803 276 E CB -0.016 29.442 29.700 -0.403 0.000 0.755 276 E HN 0.712 nan 8.360 nan 0.000 0.453 277 T N -0.784 113.705 114.554 -0.109 0.000 2.833 277 T HA -0.129 4.219 4.350 -0.003 0.000 0.269 277 T C 2.039 176.715 174.700 -0.040 0.000 1.054 277 T CA 1.570 63.628 62.100 -0.071 0.000 1.135 277 T CB -0.554 68.260 68.868 -0.091 0.000 0.869 277 T HN -0.014 nan 8.240 nan 0.000 0.466 278 T N 0.685 115.234 114.554 -0.007 0.000 2.857 278 T HA -0.002 4.346 4.350 -0.003 0.000 0.266 278 T C 1.477 176.188 174.700 0.017 0.000 1.048 278 T CA 1.146 63.251 62.100 0.008 0.000 1.139 278 T CB -0.525 68.376 68.868 0.054 0.000 0.874 278 T HN 0.537 nan 8.240 nan 0.000 0.455 279 Y N 2.903 123.177 120.300 -0.043 0.000 2.163 279 Y HA -0.126 4.422 4.550 -0.004 0.000 0.288 279 Y C 2.185 178.052 175.900 -0.055 0.000 1.136 279 Y CA 1.168 59.256 58.100 -0.020 0.000 1.147 279 Y CB -0.519 37.957 38.460 0.027 0.000 0.987 279 Y HN 0.079 nan 8.280 nan 0.000 0.509 280 N N -0.284 118.379 118.700 -0.062 0.000 2.104 280 N HA -0.213 4.525 4.740 -0.003 0.000 0.190 280 N C 2.178 177.567 175.510 -0.201 0.000 1.024 280 N CA 1.524 54.480 53.050 -0.156 0.000 0.853 280 N CB -0.867 37.588 38.487 -0.054 0.000 1.008 280 N HN 0.401 nan 8.380 nan 0.000 0.424 281 S N 0.545 116.148 115.700 -0.161 0.000 2.383 281 S HA -0.035 4.433 4.470 -0.003 0.000 0.229 281 S C 1.877 176.344 174.600 -0.222 0.000 1.030 281 S CA 0.580 58.676 58.200 -0.174 0.000 1.002 281 S CB -0.081 63.041 63.200 -0.129 0.000 0.829 281 S HN 0.126 nan 8.310 nan 0.000 0.467 282 I N 1.601 122.006 120.570 -0.276 0.000 2.163 282 I HA -0.095 4.073 4.170 -0.003 0.000 0.240 282 I C 2.313 178.245 176.117 -0.308 0.000 1.081 282 I CA 1.215 62.308 61.300 -0.344 0.000 1.353 282 I CB -1.220 36.442 38.000 -0.564 0.000 1.054 282 I HN 0.378 nan 8.210 nan 0.000 0.407 283 M N 0.388 119.756 119.600 -0.387 0.000 2.446 283 M HA -0.167 4.311 4.480 -0.003 0.000 0.263 283 M C 1.822 178.012 176.300 -0.184 0.000 1.066 283 M CA 1.219 56.331 55.300 -0.314 0.000 1.087 283 M CB -1.197 31.126 32.600 -0.461 0.000 1.406 283 M HN 0.077 nan 8.290 nan 0.000 0.459 284 K N -0.425 119.866 120.400 -0.182 0.000 2.426 284 K HA 0.076 4.394 4.320 -0.003 0.000 0.193 284 K C -0.037 176.527 176.600 -0.061 0.000 1.028 284 K CA 0.173 56.384 56.287 -0.126 0.000 1.047 284 K CB 0.115 32.500 32.500 -0.193 0.000 0.821 284 K HN 0.272 nan 8.250 nan 0.000 0.513 285 C N 1.004 120.253 119.300 -0.085 0.000 2.351 285 C HA 0.248 4.706 4.460 -0.003 0.000 0.359 285 C C 0.032 175.012 174.990 -0.018 0.000 1.193 285 C CA -1.619 57.390 59.018 -0.016 0.000 2.270 285 C CB 0.940 28.634 27.740 -0.076 0.000 2.369 285 C HN 0.449 nan 8.230 nan 0.000 0.553 286 D N 1.051 121.437 120.400 -0.024 0.000 2.662 286 D HA -0.093 4.545 4.640 -0.003 0.000 0.233 286 D C 1.003 177.263 176.300 -0.065 0.000 1.129 286 D CA 0.454 54.412 54.000 -0.069 0.000 0.851 286 D CB 0.413 41.127 40.800 -0.144 0.000 1.152 286 D HN 0.637 nan 8.370 nan 0.000 0.507 287 I N 3.263 123.808 120.570 -0.042 0.000 2.530 287 I HA -0.256 3.912 4.170 -0.003 0.000 0.257 287 I C 0.967 177.078 176.117 -0.011 0.000 1.179 287 I CA 1.145 62.434 61.300 -0.018 0.000 1.440 287 I CB 0.184 38.181 38.000 -0.006 0.000 1.087 287 I HN 0.299 nan 8.210 nan 0.000 0.440 288 D N 0.817 121.195 120.400 -0.037 0.000 2.349 288 D HA 0.028 4.666 4.640 -0.003 0.000 0.224 288 D C 1.482 177.768 176.300 -0.023 0.000 1.029 288 D CA 0.921 54.905 54.000 -0.027 0.000 0.879 288 D CB 0.221 40.993 40.800 -0.045 0.000 0.906 288 D HN 0.668 nan 8.370 nan 0.000 0.528 289 I N -3.716 116.830 120.570 -0.041 0.000 4.310 289 I HA 0.257 4.425 4.170 -0.003 0.000 0.328 289 I C 1.444 177.585 176.117 0.041 0.000 1.406 289 I CA -0.435 60.869 61.300 0.007 0.000 1.174 289 I CB 0.515 38.442 38.000 -0.121 0.000 1.279 289 I HN -0.325 nan 8.210 nan 0.000 0.471 290 R N 1.900 122.418 120.500 0.031 0.000 2.115 290 R HA -0.001 4.337 4.340 -0.003 0.000 0.230 290 R C 1.808 178.218 176.300 0.185 0.000 1.111 290 R CA 1.321 57.440 56.100 0.032 0.000 0.976 290 R CB -0.133 30.211 30.300 0.073 0.000 0.870 290 R HN 0.435 nan 8.270 nan 0.000 0.445 291 K N 0.397 120.920 120.400 0.205 0.000 2.057 291 K HA -0.124 4.194 4.320 -0.003 0.000 0.206 291 K C 1.455 178.168 176.600 0.189 0.000 1.050 291 K CA 1.445 57.870 56.287 0.229 0.000 0.935 291 K CB -0.015 32.569 32.500 0.141 0.000 0.715 291 K HN 0.110 nan 8.250 nan 0.000 0.439 292 D N 1.166 121.653 120.400 0.145 0.000 2.117 292 D HA -0.137 4.501 4.640 -0.003 0.000 0.197 292 D C 1.968 178.333 176.300 0.108 0.000 0.987 292 D CA 0.992 55.069 54.000 0.129 0.000 0.829 292 D CB -0.252 40.644 40.800 0.159 0.000 0.961 292 D HN 0.106 nan 8.370 nan 0.000 0.460 293 L N -0.416 120.848 121.223 0.069 0.000 1.994 293 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 293 L C 2.459 179.335 176.870 0.011 0.000 1.071 293 L CA 1.068 55.903 54.840 -0.009 0.000 0.745 293 L CB -0.580 41.400 42.059 -0.131 0.000 0.892 293 L HN 0.039 nan 8.230 nan 0.000 0.431 294 Y N 0.161 120.494 120.300 0.056 0.000 2.207 294 Y HA -0.239 4.309 4.550 -0.003 0.000 0.287 294 Y C 2.562 178.495 175.900 0.056 0.000 1.156 294 Y CA 1.218 59.354 58.100 0.060 0.000 1.182 294 Y CB -0.634 37.863 38.460 0.062 0.000 0.979 294 Y HN 0.143 nan 8.280 nan 0.000 0.521 295 A N -0.778 122.170 122.820 0.215 0.000 2.169 295 A HA 0.000 4.318 4.320 -0.003 0.000 0.212 295 A C 0.520 178.165 177.584 0.101 0.000 1.153 295 A CA 0.797 52.916 52.037 0.136 0.000 0.756 295 A CB -0.454 18.612 19.000 0.110 0.000 0.813 295 A HN 0.447 nan 8.150 nan 0.000 0.471 296 N N 0.492 119.248 118.700 0.094 0.000 2.679 296 N HA 0.123 4.861 4.740 -0.003 0.000 0.302 296 N C -0.965 174.580 175.510 0.058 0.000 1.941 296 N CA -0.300 52.791 53.050 0.069 0.000 0.875 296 N CB 0.334 38.856 38.487 0.059 0.000 1.278 296 N HN 0.128 nan 8.380 nan 0.000 0.490 297 N N 1.193 119.934 118.700 0.069 0.000 2.439 297 N HA 0.157 4.895 4.740 -0.003 0.000 0.243 297 N C -0.974 174.567 175.510 0.053 0.000 1.088 297 N CA 0.005 53.089 53.050 0.058 0.000 0.940 297 N CB 0.679 39.215 38.487 0.083 0.000 1.180 297 N HN -0.016 nan 8.380 nan 0.000 0.505 298 V N 4.879 124.816 119.914 0.039 0.000 2.439 298 V HA 0.393 4.511 4.120 -0.003 0.000 0.282 298 V C 0.701 176.813 176.094 0.030 0.000 1.039 298 V CA -0.515 61.806 62.300 0.035 0.000 0.913 298 V CB 1.353 33.193 31.823 0.028 0.000 0.983 298 V HN 0.506 nan 8.190 nan 0.000 0.460 299 M N 4.380 124.000 119.600 0.033 0.000 2.363 299 M HA 0.628 5.106 4.480 -0.003 0.000 0.343 299 M C -0.101 176.210 176.300 0.018 0.000 1.165 299 M CA -0.109 55.208 55.300 0.029 0.000 1.046 299 M CB 1.955 34.580 32.600 0.042 0.000 1.648 299 M HN 0.816 nan 8.290 nan 0.000 0.452 300 S N 0.972 116.677 115.700 0.010 0.000 2.579 300 S HA 0.974 5.442 4.470 -0.003 0.000 0.272 300 S C -0.470 174.125 174.600 -0.009 0.000 1.141 300 S CA -0.191 58.009 58.200 0.001 0.000 0.843 300 S CB 2.098 65.301 63.200 0.005 0.000 1.122 300 S HN 1.355 nan 8.310 nan 0.000 0.468 301 G N -0.169 108.617 108.800 -0.023 0.000 2.650 301 G HA2 0.357 4.315 3.960 -0.003 0.000 0.686 301 G HA3 0.357 4.315 3.960 -0.003 0.000 0.686 301 G C 0.620 175.476 174.900 -0.074 0.000 1.205 301 G CA -0.107 44.971 45.100 -0.037 0.000 0.781 301 G HN 1.766 nan 8.290 nan 0.000 0.648 302 G N -0.850 107.892 108.800 -0.097 0.000 2.448 302 G HA2 0.104 4.062 3.960 -0.003 0.000 0.219 302 G HA3 0.104 4.062 3.960 -0.003 0.000 0.219 302 G C 1.577 176.379 174.900 -0.164 0.000 1.127 302 G CA 2.126 47.139 45.100 -0.144 0.000 0.766 302 G HN 1.291 nan 8.290 nan 0.000 0.552 303 T N 0.646 115.145 114.554 -0.093 0.000 3.148 303 T HA 0.039 4.387 4.350 -0.003 0.000 0.253 303 T C 2.183 176.917 174.700 0.056 0.000 1.134 303 T CA 1.336 63.418 62.100 -0.029 0.000 1.051 303 T CB -0.079 68.822 68.868 0.055 0.000 0.959 303 T HN 0.503 nan 8.240 nan 0.000 0.525 304 T N -1.324 113.228 114.554 -0.004 0.000 3.134 304 T HA 0.274 4.622 4.350 -0.003 0.000 0.260 304 T C 1.525 176.237 174.700 0.020 0.000 1.027 304 T CA -0.325 61.807 62.100 0.054 0.000 0.913 304 T CB -0.148 68.737 68.868 0.029 0.000 1.046 304 T HN 0.044 nan 8.240 nan 0.000 0.553 305 M N 0.503 120.044 119.600 -0.099 0.000 2.541 305 M HA 0.286 4.764 4.480 -0.003 0.000 0.252 305 M C -0.240 176.011 176.300 -0.082 0.000 1.125 305 M CA -0.254 54.971 55.300 -0.124 0.000 1.091 305 M CB -0.910 31.565 32.600 -0.208 0.000 1.420 305 M HN 0.330 nan 8.290 nan 0.000 0.486 306 Y N 1.889 122.217 120.300 0.047 0.000 2.810 306 Y HA -0.026 4.522 4.550 -0.003 0.000 0.332 306 Y C -1.708 174.256 175.900 0.107 0.000 1.243 306 Y CA -1.370 56.783 58.100 0.089 0.000 1.537 306 Y CB -0.659 37.868 38.460 0.113 0.000 1.265 306 Y HN 0.081 nan 8.280 nan 0.000 0.572 307 P HA 0.073 nan 4.420 nan 0.000 0.267 307 P C 0.695 178.123 177.300 0.213 0.000 1.205 307 P CA 1.410 64.622 63.100 0.186 0.000 0.765 307 P CB 0.728 32.514 31.700 0.144 0.000 0.828 308 G N 3.255 112.137 108.800 0.136 0.000 2.195 308 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.246 308 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.246 308 G C 0.936 175.910 174.900 0.122 0.000 0.984 308 G CA 0.173 45.340 45.100 0.112 0.000 0.633 308 G HN 0.551 nan 8.290 nan 0.000 0.525 309 I N 0.949 121.628 120.570 0.183 0.000 2.286 309 I HA 0.060 4.228 4.170 -0.003 0.000 0.248 309 I C 2.864 179.088 176.117 0.178 0.000 1.115 309 I CA 2.165 63.599 61.300 0.225 0.000 1.392 309 I CB -0.200 37.968 38.000 0.280 0.000 1.065 309 I HN 0.383 nan 8.210 nan 0.000 0.418 310 A N 0.378 123.273 122.820 0.125 0.000 1.855 310 A HA -0.232 4.086 4.320 -0.003 0.000 0.215 310 A C 1.958 179.586 177.584 0.074 0.000 1.191 310 A CA 1.966 54.062 52.037 0.098 0.000 0.613 310 A CB -0.763 18.280 19.000 0.073 0.000 0.829 310 A HN 0.423 nan 8.150 nan 0.000 0.442 311 D N -0.674 119.755 120.400 0.048 0.000 2.123 311 D HA -0.174 4.464 4.640 -0.003 0.000 0.196 311 D C 2.085 178.379 176.300 -0.010 0.000 0.992 311 D CA 1.648 55.658 54.000 0.017 0.000 0.833 311 D CB -0.271 40.530 40.800 0.002 0.000 0.954 311 D HN 0.359 nan 8.370 nan 0.000 0.455 312 R N 0.178 120.659 120.500 -0.032 0.000 2.092 312 R HA -0.017 4.321 4.340 -0.003 0.000 0.231 312 R C 2.100 178.349 176.300 -0.085 0.000 1.119 312 R CA 0.901 56.911 56.100 -0.151 0.000 0.970 312 R CB -0.442 29.666 30.300 -0.320 0.000 0.864 312 R HN 0.055 nan 8.270 nan 0.000 0.440 313 M N 0.194 119.846 119.600 0.085 0.000 2.132 313 M HA -0.131 4.347 4.480 -0.003 0.000 0.263 313 M C 2.166 178.536 176.300 0.117 0.000 1.065 313 M CA 1.750 57.159 55.300 0.183 0.000 1.122 313 M CB -0.739 31.990 32.600 0.214 0.000 1.365 313 M HN 0.282 nan 8.290 nan 0.000 0.411 314 Q N 0.417 120.264 119.800 0.077 0.000 2.135 314 Q HA -0.228 4.110 4.340 -0.003 0.000 0.204 314 Q C 1.988 178.009 176.000 0.035 0.000 0.981 314 Q CA 2.158 57.998 55.803 0.061 0.000 0.856 314 Q CB -0.055 28.708 28.738 0.042 0.000 0.902 314 Q HN 0.451 nan 8.270 nan 0.000 0.425 315 K N -0.496 119.904 120.400 -0.000 0.000 2.031 315 K HA -0.153 4.165 4.320 -0.003 0.000 0.205 315 K C 1.796 178.383 176.600 -0.023 0.000 1.049 315 K CA 1.341 57.611 56.287 -0.029 0.000 0.939 315 K CB 0.038 32.496 32.500 -0.071 0.000 0.717 315 K HN 0.118 nan 8.250 nan 0.000 0.438 316 E N 0.948 121.134 120.200 -0.024 0.000 2.110 316 E HA -0.158 4.190 4.350 -0.003 0.000 0.193 316 E C 2.083 178.745 176.600 0.104 0.000 0.988 316 E CA 1.078 57.490 56.400 0.020 0.000 0.804 316 E CB -0.122 29.580 29.700 0.004 0.000 0.745 316 E HN 0.459 nan 8.360 nan 0.000 0.458 317 I N 1.256 121.906 120.570 0.132 0.000 2.286 317 I HA -0.207 3.961 4.170 -0.003 0.000 0.245 317 I C 2.489 178.660 176.117 0.089 0.000 1.104 317 I CA 1.556 62.956 61.300 0.166 0.000 1.397 317 I CB -0.537 37.607 38.000 0.240 0.000 1.072 317 I HN 0.154 nan 8.210 nan 0.000 0.417 318 T N -0.535 114.043 114.554 0.041 0.000 2.833 318 T HA -0.106 4.242 4.350 -0.003 0.000 0.269 318 T C 1.940 176.619 174.700 -0.035 0.000 1.054 318 T CA 1.024 63.116 62.100 -0.014 0.000 1.135 318 T CB -0.427 68.431 68.868 -0.017 0.000 0.869 318 T HN 0.341 nan 8.240 nan 0.000 0.466 319 A N 1.191 123.995 122.820 -0.028 0.000 1.969 319 A HA 0.276 4.594 4.320 -0.003 0.000 0.218 319 A C 2.368 179.899 177.584 -0.088 0.000 1.169 319 A CA 0.928 52.938 52.037 -0.046 0.000 0.635 319 A CB -0.642 18.337 19.000 -0.035 0.000 0.810 319 A HN 0.543 nan 8.150 nan 0.000 0.445 320 L N -1.099 120.044 121.223 -0.134 0.000 2.202 320 L HA 0.155 4.493 4.340 -0.003 0.000 0.205 320 L C 1.764 178.466 176.870 -0.279 0.000 1.083 320 L CA 0.283 54.907 54.840 -0.360 0.000 0.790 320 L CB -0.469 41.190 42.059 -0.666 0.000 0.942 320 L HN 0.392 nan 8.230 nan 0.000 0.452 321 A N 0.682 123.476 122.820 -0.044 0.000 2.280 321 A HA 0.391 4.710 4.320 -0.003 0.000 0.268 321 A C -2.181 175.380 177.584 -0.037 0.000 1.111 321 A CA -0.982 51.091 52.037 0.059 0.000 0.814 321 A CB -0.624 18.223 19.000 -0.254 0.000 1.093 321 A HN -0.019 nan 8.150 nan 0.000 0.498 322 P HA 0.109 nan 4.420 nan 0.000 0.276 322 P C 0.739 177.993 177.300 -0.076 0.000 1.230 322 P CA 0.303 63.380 63.100 -0.039 0.000 0.776 322 P CB 1.164 32.857 31.700 -0.013 0.000 0.888 323 S N 2.150 117.820 115.700 -0.050 0.000 2.400 323 S HA -0.266 4.202 4.470 -0.003 0.000 0.234 323 S C 1.788 176.357 174.600 -0.051 0.000 1.049 323 S CA 2.292 60.464 58.200 -0.048 0.000 1.039 323 S CB -2.075 61.107 63.200 -0.030 0.000 0.856 323 S HN 0.687 nan 8.310 nan 0.000 0.465 324 T N -0.115 114.411 114.554 -0.047 0.000 2.643 324 T HA -0.028 4.320 4.350 -0.003 0.000 0.264 324 T C 0.894 175.558 174.700 -0.061 0.000 1.045 324 T CA 0.805 62.880 62.100 -0.040 0.000 1.155 324 T CB -0.862 67.990 68.868 -0.026 0.000 0.863 324 T HN 0.321 nan 8.240 nan 0.000 0.420 325 M N 2.636 122.175 119.600 -0.103 0.000 2.207 325 M HA 0.042 4.520 4.480 -0.003 0.000 0.392 325 M C 0.128 176.349 176.300 -0.131 0.000 1.286 325 M CA -0.011 55.191 55.300 -0.164 0.000 0.828 325 M CB 0.014 32.378 32.600 -0.394 0.000 1.903 325 M HN 0.202 nan 8.290 nan 0.000 0.499 326 K N 5.231 125.588 120.400 -0.071 0.000 2.253 326 K HA 0.313 4.631 4.320 -0.003 0.000 0.277 326 K C -1.579 175.024 176.600 0.006 0.000 1.053 326 K CA -0.370 55.904 56.287 -0.021 0.000 0.892 326 K CB 0.155 32.664 32.500 0.014 0.000 1.102 326 K HN 0.568 nan 8.250 nan 0.000 0.469 327 I N 4.341 124.917 120.570 0.009 0.000 2.330 327 I HA 0.299 4.467 4.170 -0.003 0.000 0.289 327 I C 0.109 176.275 176.117 0.082 0.000 1.001 327 I CA -0.171 61.173 61.300 0.074 0.000 1.193 327 I CB 1.297 39.332 38.000 0.058 0.000 1.345 327 I HN 0.392 nan 8.210 nan 0.000 0.461 328 K N 7.116 127.580 120.400 0.107 0.000 2.463 328 K HA 0.566 4.884 4.320 -0.003 0.000 0.255 328 K C -1.394 175.259 176.600 0.088 0.000 0.942 328 K CA -0.588 55.749 56.287 0.082 0.000 0.814 328 K CB 1.259 33.802 32.500 0.071 0.000 1.122 328 K HN 0.371 nan 8.250 nan 0.000 0.425 329 I N 5.835 126.451 120.570 0.077 0.000 2.336 329 I HA 0.300 4.468 4.170 -0.003 0.000 0.292 329 I C -0.020 176.133 176.117 0.061 0.000 0.991 329 I CA -0.859 60.487 61.300 0.076 0.000 1.227 329 I CB 1.129 39.178 38.000 0.082 0.000 1.366 329 I HN 0.501 nan 8.210 nan 0.000 0.466 330 I N 5.545 126.149 120.570 0.057 0.000 2.330 330 I HA 0.448 4.616 4.170 -0.003 0.000 0.289 330 I C 0.423 176.567 176.117 0.044 0.000 1.001 330 I CA -0.622 60.706 61.300 0.047 0.000 1.193 330 I CB 1.272 39.298 38.000 0.044 0.000 1.345 330 I HN 0.606 nan 8.210 nan 0.000 0.461 331 A N 9.266 132.109 122.820 0.040 0.000 2.763 331 A HA 0.661 4.979 4.320 -0.003 0.000 0.325 331 A C -2.450 175.149 177.584 0.026 0.000 1.209 331 A CA -1.124 50.934 52.037 0.035 0.000 0.764 331 A CB 0.249 19.274 19.000 0.042 0.000 1.120 331 A HN 0.468 nan 8.150 nan 0.000 0.463 332 P HA 0.209 nan 4.420 nan 0.000 0.271 332 P C -2.282 175.024 177.300 0.011 0.000 1.218 332 P CA -1.038 62.076 63.100 0.022 0.000 0.780 332 P CB 0.858 32.576 31.700 0.030 0.000 0.901 333 P HA -0.153 nan 4.420 nan 0.000 0.219 333 P C 1.079 178.368 177.300 -0.018 0.000 1.146 333 P CA 1.481 64.579 63.100 -0.003 0.000 0.808 333 P CB -0.047 31.658 31.700 0.009 0.000 0.779 334 E N -0.638 119.567 120.200 0.007 0.000 2.403 334 E HA -0.017 4.331 4.350 -0.003 0.000 0.187 334 E C 1.527 178.117 176.600 -0.017 0.000 1.073 334 E CA -0.065 56.345 56.400 0.018 0.000 0.888 334 E CB -0.559 29.201 29.700 0.099 0.000 1.035 334 E HN 0.183 nan 8.360 nan 0.000 0.471 335 R N 1.656 122.131 120.500 -0.042 0.000 2.140 335 R HA -0.177 4.161 4.340 -0.003 0.000 0.250 335 R C 1.924 178.167 176.300 -0.095 0.000 1.150 335 R CA 2.203 58.275 56.100 -0.046 0.000 0.966 335 R CB -0.083 30.187 30.300 -0.051 0.000 0.869 335 R HN 0.131 nan 8.270 nan 0.000 0.445 336 K N -1.134 119.123 120.400 -0.239 0.000 2.281 336 K HA -0.172 4.146 4.320 -0.003 0.000 0.203 336 K C 0.515 176.934 176.600 -0.302 0.000 1.046 336 K CA 1.156 57.209 56.287 -0.389 0.000 0.938 336 K CB 0.097 32.171 32.500 -0.710 0.000 0.737 336 K HN 0.330 nan 8.250 nan 0.000 0.458 337 Y N -1.048 119.269 120.300 0.028 0.000 2.707 337 Y HA 0.242 4.790 4.550 -0.003 0.000 0.249 337 Y C 1.604 177.579 175.900 0.126 0.000 1.166 337 Y CA -0.812 57.335 58.100 0.078 0.000 1.184 337 Y CB 0.205 38.707 38.460 0.070 0.000 1.240 337 Y HN -0.127 nan 8.280 nan 0.000 0.547 338 S N 0.076 115.890 115.700 0.189 0.000 2.372 338 S HA -0.197 4.271 4.470 -0.003 0.000 0.227 338 S C 2.206 176.876 174.600 0.117 0.000 1.044 338 S CA 1.930 60.209 58.200 0.132 0.000 1.050 338 S CB -0.422 62.817 63.200 0.065 0.000 0.901 338 S HN 0.291 nan 8.310 nan 0.000 0.447 339 V N 0.078 120.056 119.914 0.107 0.000 2.231 339 V HA -0.237 3.881 4.120 -0.003 0.000 0.248 339 V C 1.846 177.977 176.094 0.063 0.000 1.054 339 V CA 2.154 64.488 62.300 0.057 0.000 1.015 339 V CB -0.819 31.040 31.823 0.060 0.000 0.638 339 V HN 0.699 nan 8.190 nan 0.000 0.444 340 W N 0.504 121.812 121.300 0.014 0.000 2.317 340 W HA -0.237 4.421 4.660 -0.004 0.000 0.318 340 W C 2.312 178.824 176.519 -0.012 0.000 1.227 340 W CA 2.233 59.570 57.345 -0.013 0.000 1.269 340 W CB -0.328 29.110 29.460 -0.037 0.000 1.155 340 W HN 0.199 nan 8.180 nan 0.000 0.484 341 I N 0.571 121.288 120.570 0.246 0.000 2.423 341 I HA -0.237 3.931 4.170 -0.003 0.000 0.254 341 I C 2.553 178.617 176.117 -0.089 0.000 1.151 341 I CA 1.399 62.765 61.300 0.110 0.000 1.421 341 I CB -1.239 36.897 38.000 0.228 0.000 1.079 341 I HN 0.214 nan 8.210 nan 0.000 0.431 342 G N 0.606 109.362 108.800 -0.074 0.000 2.404 342 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.215 342 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.215 342 G C 1.726 176.513 174.900 -0.187 0.000 1.174 342 G CA 0.766 45.823 45.100 -0.072 0.000 0.780 342 G HN 0.476 nan 8.290 nan 0.000 0.537 343 G N 0.305 108.916 108.800 -0.316 0.000 2.402 343 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.216 343 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.216 343 G C 2.071 176.666 174.900 -0.508 0.000 1.162 343 G CA 1.537 46.386 45.100 -0.419 0.000 0.777 343 G HN 0.480 nan 8.290 nan 0.000 0.539 344 S N 0.194 115.487 115.700 -0.678 0.000 2.359 344 S HA -0.098 4.370 4.470 -0.003 0.000 0.224 344 S C 2.406 176.825 174.600 -0.303 0.000 1.035 344 S CA 1.264 59.109 58.200 -0.592 0.000 1.018 344 S CB -0.284 62.474 63.200 -0.737 0.000 0.876 344 S HN 0.374 nan 8.310 nan 0.000 0.448 345 I N 0.837 121.259 120.570 -0.246 0.000 2.179 345 I HA -0.147 4.021 4.170 -0.003 0.000 0.242 345 I C 2.346 178.313 176.117 -0.251 0.000 1.088 345 I CA 0.898 62.092 61.300 -0.176 0.000 1.357 345 I CB -0.422 37.504 38.000 -0.124 0.000 1.051 345 I HN 0.330 nan 8.210 nan 0.000 0.409 346 L N 1.605 122.616 121.223 -0.353 0.000 1.943 346 L HA -0.184 4.154 4.340 -0.003 0.000 0.215 346 L C 2.451 178.850 176.870 -0.784 0.000 1.074 346 L CA 2.390 56.874 54.840 -0.593 0.000 0.759 346 L CB -0.984 40.665 42.059 -0.683 0.000 0.888 346 L HN 0.207 nan 8.230 nan 0.000 0.433 347 A N -1.447 120.919 122.820 -0.756 0.000 2.272 347 A HA -0.137 4.182 4.320 -0.003 0.000 0.213 347 A C 2.270 179.845 177.584 -0.014 0.000 1.183 347 A CA 1.606 53.383 52.037 -0.432 0.000 0.719 347 A CB -0.944 17.976 19.000 -0.134 0.000 0.771 347 A HN 0.723 nan 8.150 nan 0.000 0.484 348 S N -1.251 114.391 115.700 -0.096 0.000 2.502 348 S HA 0.296 4.764 4.470 -0.003 0.000 0.215 348 S C 0.616 175.228 174.600 0.020 0.000 1.009 348 S CA -0.421 57.785 58.200 0.010 0.000 0.908 348 S CB -0.443 62.745 63.200 -0.020 0.000 0.801 348 S HN 0.359 nan 8.310 nan 0.000 0.505 349 L N 2.818 124.020 121.223 -0.036 0.000 2.492 349 L HA 0.118 4.456 4.340 -0.003 0.000 0.280 349 L C 1.988 178.902 176.870 0.074 0.000 1.240 349 L CA 0.122 54.959 54.840 -0.005 0.000 0.831 349 L CB 0.489 42.516 42.059 -0.054 0.000 1.100 349 L HN 0.455 nan 8.230 nan 0.000 0.505 350 S N -0.931 114.799 115.700 0.050 0.000 2.362 350 S HA -0.170 4.298 4.470 -0.003 0.000 0.221 350 S C 1.744 176.379 174.600 0.058 0.000 1.032 350 S CA 1.008 59.244 58.200 0.060 0.000 0.973 350 S CB -0.389 62.831 63.200 0.033 0.000 0.849 350 S HN 0.832 nan 8.310 nan 0.000 0.465 351 T N 0.078 114.654 114.554 0.037 0.000 3.098 351 T HA 0.038 4.386 4.350 -0.003 0.000 0.266 351 T C 1.100 175.809 174.700 0.016 0.000 1.145 351 T CA 0.549 62.660 62.100 0.018 0.000 1.092 351 T CB -0.806 68.064 68.868 0.002 0.000 0.908 351 T HN 0.392 nan 8.240 nan 0.000 0.526 352 F N 1.322 121.197 119.950 -0.126 0.000 2.512 352 F HA 0.211 4.736 4.527 -0.004 0.000 0.296 352 F C 2.226 177.894 175.800 -0.219 0.000 1.110 352 F CA 0.384 58.242 58.000 -0.237 0.000 1.446 352 F CB -0.172 38.620 39.000 -0.346 0.000 1.092 352 F HN 0.098 nan 8.300 nan 0.000 0.554 353 Q N 0.138 119.889 119.800 -0.081 0.000 2.248 353 Q HA -0.239 4.099 4.340 -0.003 0.000 0.208 353 Q C 1.601 177.575 176.000 -0.043 0.000 0.984 353 Q CA 1.221 57.058 55.803 0.057 0.000 0.875 353 Q CB -0.547 28.289 28.738 0.164 0.000 0.910 353 Q HN 0.446 nan 8.270 nan 0.000 0.433 354 Q N -1.040 118.675 119.800 -0.141 0.000 2.415 354 Q HA 0.110 4.448 4.340 -0.003 0.000 0.206 354 Q C 1.264 177.150 176.000 -0.189 0.000 0.946 354 Q CA 0.420 56.160 55.803 -0.103 0.000 0.951 354 Q CB 0.236 28.934 28.738 -0.067 0.000 1.026 354 Q HN 0.286 nan 8.270 nan 0.000 0.510 355 M N -2.448 116.866 119.600 -0.476 0.000 2.461 355 M HA 0.118 4.596 4.480 -0.003 0.000 0.255 355 M C -0.373 175.715 176.300 -0.353 0.000 1.137 355 M CA 0.062 55.013 55.300 -0.581 0.000 1.086 355 M CB -0.192 31.619 32.600 -1.315 0.000 1.356 355 M HN 0.180 nan 8.290 nan 0.000 0.487 356 W N 2.890 123.998 121.300 -0.320 0.000 2.655 356 W HA 0.210 4.868 4.660 -0.003 0.000 0.333 356 W C 0.162 176.722 176.519 0.068 0.000 1.382 356 W CA -0.415 56.901 57.345 -0.047 0.000 1.398 356 W CB -0.562 28.882 29.460 -0.027 0.000 1.481 356 W HN 0.040 nan 8.180 nan 0.000 0.526 357 I N 4.380 125.186 120.570 0.394 0.000 2.742 357 I HA -0.073 4.095 4.170 -0.003 0.000 0.287 357 I C 1.261 177.611 176.117 0.388 0.000 1.186 357 I CA 0.428 61.916 61.300 0.313 0.000 1.417 357 I CB -0.226 37.961 38.000 0.311 0.000 1.377 357 I HN 0.353 nan 8.210 nan 0.000 0.556 358 T N 2.446 117.122 114.554 0.202 0.000 2.927 358 T HA 0.291 4.640 4.350 -0.003 0.000 0.281 358 T C 1.036 175.619 174.700 -0.194 0.000 0.998 358 T CA -0.975 61.184 62.100 0.098 0.000 1.019 358 T CB 1.721 70.612 68.868 0.038 0.000 1.061 358 T HN 0.738 nan 8.240 nan 0.000 0.518 359 K N 0.473 120.679 120.400 -0.323 0.000 2.147 359 K HA -0.224 4.094 4.320 -0.003 0.000 0.205 359 K C 2.147 178.574 176.600 -0.288 0.000 1.049 359 K CA 1.225 57.146 56.287 -0.610 0.000 0.936 359 K CB -0.325 31.994 32.500 -0.301 0.000 0.722 359 K HN 0.733 nan 8.250 nan 0.000 0.446 360 Q N 1.494 121.201 119.800 -0.156 0.000 2.096 360 Q HA -0.217 4.121 4.340 -0.003 0.000 0.204 360 Q C 1.625 177.565 176.000 -0.100 0.000 0.982 360 Q CA 1.906 57.648 55.803 -0.102 0.000 0.850 360 Q CB 0.002 28.703 28.738 -0.061 0.000 0.901 360 Q HN 0.571 nan 8.270 nan 0.000 0.422 361 E N -0.634 119.514 120.200 -0.086 0.000 2.072 361 E HA -0.191 4.157 4.350 -0.003 0.000 0.191 361 E C 1.787 178.349 176.600 -0.064 0.000 0.985 361 E CA 1.108 57.477 56.400 -0.050 0.000 0.801 361 E CB -0.217 29.484 29.700 0.002 0.000 0.750 361 E HN 0.423 nan 8.360 nan 0.000 0.452 362 Y N 2.078 122.213 120.300 -0.276 0.000 2.200 362 Y HA -0.188 4.360 4.550 -0.004 0.000 0.290 362 Y C 1.606 177.386 175.900 -0.201 0.000 1.137 362 Y CA 1.518 59.447 58.100 -0.284 0.000 1.163 362 Y CB -0.018 38.042 38.460 -0.665 0.000 0.988 362 Y HN -0.070 nan 8.280 nan 0.000 0.518 363 D N -0.044 120.174 120.400 -0.304 0.000 2.310 363 D HA -0.116 4.522 4.640 -0.003 0.000 0.212 363 D C 1.825 177.979 176.300 -0.244 0.000 0.965 363 D CA 1.148 54.968 54.000 -0.300 0.000 0.879 363 D CB 0.010 40.714 40.800 -0.160 0.000 0.921 363 D HN 0.587 nan 8.370 nan 0.000 0.510 364 E N -0.779 119.307 120.200 -0.191 0.000 2.127 364 E HA 0.147 4.495 4.350 -0.003 0.000 0.191 364 E C 1.586 178.111 176.600 -0.126 0.000 0.964 364 E CA 0.403 56.724 56.400 -0.131 0.000 0.832 364 E CB 0.366 30.015 29.700 -0.085 0.000 0.790 364 E HN 0.135 nan 8.360 nan 0.000 0.465 365 A N 0.196 122.940 122.820 -0.127 0.000 2.167 365 A HA 0.483 4.801 4.320 -0.003 0.000 0.208 365 A C 0.892 178.413 177.584 -0.106 0.000 1.198 365 A CA 0.840 52.825 52.037 -0.085 0.000 0.863 365 A CB 0.629 19.611 19.000 -0.030 0.000 0.904 365 A HN 0.327 nan 8.150 nan 0.000 0.484 366 G N -0.640 108.031 108.800 -0.215 0.000 2.498 366 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.651 366 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.651 366 G C -1.890 173.055 174.900 0.075 0.000 1.284 366 G CA -0.154 44.809 45.100 -0.228 0.000 0.950 366 G HN 0.071 nan 8.290 nan 0.000 0.511 367 P HA -0.060 nan 4.420 nan 0.000 0.219 367 P C 1.888 179.258 177.300 0.118 0.000 1.150 367 P CA 2.256 65.562 63.100 0.344 0.000 0.814 367 P CB -0.239 31.626 31.700 0.275 0.000 0.787 368 S N -0.724 115.045 115.700 0.114 0.000 2.584 368 S HA -0.107 4.361 4.470 -0.003 0.000 0.240 368 S C 1.813 176.431 174.600 0.031 0.000 0.975 368 S CA 0.293 58.577 58.200 0.139 0.000 0.949 368 S CB -1.462 61.872 63.200 0.224 0.000 0.761 368 S HN -0.020 nan 8.310 nan 0.000 0.536 369 I N 1.881 122.469 120.570 0.029 0.000 2.756 369 I HA -0.046 4.122 4.170 -0.003 0.000 0.262 369 I C 1.872 177.960 176.117 -0.049 0.000 1.225 369 I CA 0.477 61.796 61.300 0.032 0.000 1.472 369 I CB -0.239 37.815 38.000 0.090 0.000 1.094 369 I HN 0.203 nan 8.210 nan 0.000 0.454 370 V N 0.161 119.952 119.914 -0.205 0.000 2.626 370 V HA -0.187 3.931 4.120 -0.003 0.000 0.252 370 V C 1.284 177.184 176.094 -0.323 0.000 1.067 370 V CA 1.052 63.175 62.300 -0.296 0.000 1.081 370 V CB -1.610 29.993 31.823 -0.367 0.000 0.686 370 V HN 0.420 nan 8.190 nan 0.000 0.468 371 H N 0.000 119.065 119.070 -0.008 0.000 2.539 371 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 371 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 371 H CB 0.000 29.769 29.762 0.012 0.000 1.292 371 H HN 0.000 nan 8.280 nan 0.000 0.496