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 2vcp_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRHQGVM VGMGQKDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEXG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGPSIVHRKC F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.646 174.700 -0.089 0.000 1.109 5 T CA 0.000 62.028 62.100 -0.121 0.000 1.349 5 T CB 0.000 68.821 68.868 -0.079 0.000 0.612 6 T N 0.645 115.172 114.554 -0.044 0.000 2.847 6 T HA 0.844 5.195 4.350 0.001 0.000 0.279 6 T C 0.511 175.321 174.700 0.184 0.000 0.984 6 T CA -0.205 61.939 62.100 0.073 0.000 0.988 6 T CB 1.476 70.395 68.868 0.086 0.000 1.040 6 T HN 0.779 nan 8.240 nan 0.000 0.528 7 A N 0.937 123.921 122.820 0.272 0.000 2.281 7 A HA 0.768 5.089 4.320 0.001 0.000 0.329 7 A C -0.397 177.442 177.584 0.425 0.000 1.122 7 A CA -1.121 51.110 52.037 0.322 0.000 0.850 7 A CB 0.598 19.821 19.000 0.372 0.000 1.207 7 A HN 0.871 nan 8.150 nan 0.000 0.495 8 L N 0.800 122.235 121.223 0.353 0.000 2.325 8 L HA 0.598 4.938 4.340 0.001 0.000 0.278 8 L C -1.010 175.992 176.870 0.220 0.000 1.023 8 L CA -0.866 54.120 54.840 0.245 0.000 0.811 8 L CB 1.836 44.004 42.059 0.182 0.000 1.249 8 L HN 0.378 nan 8.230 nan 0.000 0.431 9 V N 1.942 121.962 119.914 0.178 0.000 2.443 9 V HA 0.274 4.395 4.120 0.001 0.000 0.293 9 V C -0.680 175.599 176.094 0.309 0.000 1.021 9 V CA -0.513 61.865 62.300 0.129 0.000 0.848 9 V CB 1.817 33.494 31.823 -0.244 0.000 0.998 9 V HN 0.859 nan 8.190 nan 0.000 0.424 10 C N 4.403 123.812 119.300 0.181 0.000 2.319 10 C HA 0.590 5.051 4.460 0.001 0.000 0.323 10 C C -0.489 174.631 174.990 0.217 0.000 1.277 10 C CA -0.454 58.672 59.018 0.179 0.000 1.517 10 C CB 0.642 28.389 27.740 0.011 0.000 2.206 10 C HN 0.926 nan 8.230 nan 0.000 0.486 11 D N 4.741 125.305 120.400 0.274 0.000 2.454 11 D HA 0.197 4.838 4.640 0.001 0.000 0.225 11 D C -0.309 176.047 176.300 0.093 0.000 1.081 11 D CA -0.020 54.107 54.000 0.211 0.000 0.864 11 D CB 0.427 41.423 40.800 0.326 0.000 1.040 11 D HN 0.604 nan 8.370 nan 0.000 0.517 12 N N 2.343 121.092 118.700 0.082 0.000 2.452 12 N HA 0.300 5.040 4.740 0.001 0.000 0.266 12 N C 0.271 175.764 175.510 -0.028 0.000 1.209 12 N CA 0.168 53.221 53.050 0.004 0.000 0.929 12 N CB 1.504 40.010 38.487 0.031 0.000 1.063 12 N HN 0.402 nan 8.380 nan 0.000 0.472 13 G N -0.334 108.419 108.800 -0.078 0.000 2.448 13 G HA2 0.263 4.224 3.960 0.001 0.000 0.324 13 G HA3 0.263 4.224 3.960 0.001 0.000 0.324 13 G C 0.550 175.398 174.900 -0.086 0.000 1.203 13 G CA -0.680 44.380 45.100 -0.068 0.000 0.954 13 G HN 0.426 nan 8.290 nan 0.000 0.480 14 S N 0.241 115.895 115.700 -0.078 0.000 2.660 14 S HA 0.164 4.634 4.470 0.001 0.000 0.223 14 S C 1.518 176.082 174.600 -0.059 0.000 0.963 14 S CA 0.569 58.722 58.200 -0.079 0.000 0.932 14 S CB 0.420 63.555 63.200 -0.108 0.000 0.775 14 S HN 0.949 nan 8.310 nan 0.000 0.531 15 G N 0.554 109.322 108.800 -0.054 0.000 2.633 15 G HA2 0.467 4.428 3.960 0.001 0.000 0.198 15 G HA3 0.467 4.428 3.960 0.001 0.000 0.198 15 G C -0.085 174.792 174.900 -0.038 0.000 1.198 15 G CA -0.351 44.739 45.100 -0.017 0.000 0.685 15 G HN 0.425 nan 8.290 nan 0.000 0.868 16 L N 1.554 122.713 121.223 -0.106 0.000 2.464 16 L HA 0.547 4.887 4.340 0.001 0.000 0.266 16 L C -0.969 175.724 176.870 -0.295 0.000 0.965 16 L CA -1.081 53.643 54.840 -0.193 0.000 0.833 16 L CB 2.709 44.701 42.059 -0.112 0.000 1.296 16 L HN -0.228 nan 8.230 nan 0.000 0.405 17 V N 2.285 121.838 119.914 -0.601 0.000 2.461 17 V HA 0.325 4.445 4.120 0.001 0.000 0.275 17 V C -0.175 175.648 176.094 -0.452 0.000 1.047 17 V CA -0.510 61.422 62.300 -0.613 0.000 0.955 17 V CB 1.217 32.394 31.823 -1.077 0.000 0.988 17 V HN 0.606 nan 8.190 nan 0.000 0.471 18 K N 4.078 124.349 120.400 -0.215 0.000 2.449 18 K HA 0.774 5.095 4.320 0.001 0.000 0.257 18 K C -0.391 176.047 176.600 -0.269 0.000 0.989 18 K CA 0.087 56.221 56.287 -0.255 0.000 0.916 18 K CB 1.879 34.270 32.500 -0.181 0.000 1.136 18 K HN 0.846 nan 8.250 nan 0.000 0.439 19 A N 1.590 124.230 122.820 -0.301 0.000 2.413 19 A HA 0.964 5.285 4.320 0.001 0.000 0.307 19 A C -0.244 177.137 177.584 -0.338 0.000 1.087 19 A CA -0.345 51.601 52.037 -0.152 0.000 0.750 19 A CB 1.668 20.630 19.000 -0.063 0.000 1.296 19 A HN 0.682 nan 8.150 nan 0.000 0.423 20 G N -0.730 108.063 108.800 -0.012 0.000 2.490 20 G HA2 0.550 4.510 3.960 0.001 0.000 0.308 20 G HA3 0.550 4.510 3.960 0.001 0.000 0.308 20 G C -1.682 173.298 174.900 0.134 0.000 1.286 20 G CA -0.617 44.458 45.100 -0.041 0.000 0.825 20 G HN 0.494 nan 8.290 nan 0.000 0.479 21 F N 1.243 121.427 119.950 0.391 0.000 2.422 21 F HA 0.698 5.226 4.527 0.001 0.000 0.333 21 F C 1.069 177.031 175.800 0.270 0.000 1.095 21 F CA -0.126 58.044 58.000 0.282 0.000 1.038 21 F CB 1.883 40.994 39.000 0.185 0.000 1.156 21 F HN 0.641 nan 8.300 nan 0.000 0.483 22 A N 1.405 124.439 122.820 0.357 0.000 2.483 22 A HA 0.447 4.768 4.320 0.001 0.000 0.238 22 A C 1.232 178.921 177.584 0.175 0.000 1.070 22 A CA 0.585 52.720 52.037 0.162 0.000 0.770 22 A CB -0.635 18.472 19.000 0.179 0.000 1.008 22 A HN 1.611 nan 8.150 nan 0.000 0.497 23 G N 0.873 109.726 108.800 0.089 0.000 2.217 23 G HA2 -0.171 3.790 3.960 0.001 0.000 0.246 23 G HA3 -0.171 3.790 3.960 0.001 0.000 0.246 23 G C -0.116 174.859 174.900 0.125 0.000 0.990 23 G CA 0.361 45.517 45.100 0.093 0.000 0.627 23 G HN 0.844 nan 8.290 nan 0.000 0.522 24 D N 0.732 121.256 120.400 0.207 0.000 2.198 24 D HA 0.407 5.048 4.640 0.001 0.000 0.247 24 D C 0.622 177.096 176.300 0.291 0.000 1.010 24 D CA 0.129 54.273 54.000 0.240 0.000 0.880 24 D CB 1.299 42.279 40.800 0.299 0.000 1.209 24 D HN 0.230 nan 8.370 nan 0.000 0.451 25 D N -0.283 120.245 120.400 0.213 0.000 2.352 25 D HA 0.165 4.805 4.640 0.001 0.000 0.232 25 D C -0.166 176.283 176.300 0.248 0.000 1.055 25 D CA -0.174 53.953 54.000 0.212 0.000 0.891 25 D CB 0.174 41.051 40.800 0.129 0.000 0.897 25 D HN 0.385 nan 8.370 nan 0.000 0.529 26 A N 0.288 123.247 122.820 0.232 0.000 2.583 26 A HA 0.497 4.818 4.320 0.001 0.000 0.298 26 A C -2.977 174.234 177.584 -0.622 0.000 1.055 26 A CA -1.336 50.646 52.037 -0.092 0.000 0.714 26 A CB 0.952 19.882 19.000 -0.115 0.000 1.277 26 A HN -0.004 nan 8.150 nan 0.000 0.406 27 P HA 0.093 nan 4.420 nan 0.000 0.263 27 P C 0.387 177.276 177.300 -0.684 0.000 1.195 27 P CA 0.101 62.338 63.100 -1.438 0.000 0.762 27 P CB 0.699 31.471 31.700 -1.547 0.000 0.799 28 R N 2.074 122.309 120.500 -0.443 0.000 2.115 28 R HA 0.066 4.407 4.340 0.001 0.000 0.230 28 R C 0.877 177.058 176.300 -0.198 0.000 1.111 28 R CA 1.077 57.045 56.100 -0.219 0.000 0.976 28 R CB 0.055 30.302 30.300 -0.089 0.000 0.870 28 R HN 0.590 nan 8.270 nan 0.000 0.445 29 A N 0.301 122.984 122.820 -0.228 0.000 2.435 29 A HA 0.632 4.953 4.320 0.001 0.000 0.304 29 A C -1.153 176.389 177.584 -0.069 0.000 1.064 29 A CA -0.523 51.458 52.037 -0.092 0.000 0.727 29 A CB 2.299 21.286 19.000 -0.021 0.000 1.284 29 A HN -0.051 nan 8.150 nan 0.000 0.415 30 V N 1.948 121.903 119.914 0.069 0.000 2.817 30 V HA 0.691 4.811 4.120 0.001 0.000 0.303 30 V C -1.077 175.144 176.094 0.212 0.000 1.151 30 V CA -0.363 61.950 62.300 0.022 0.000 0.929 30 V CB 1.273 33.040 31.823 -0.094 0.000 1.030 30 V HN 1.201 nan 8.190 nan 0.000 0.427 31 F N 2.981 122.898 119.950 -0.056 0.000 2.779 31 F HA 0.871 5.399 4.527 0.001 0.000 0.316 31 F C -3.190 172.585 175.800 -0.042 0.000 1.164 31 F CA -2.966 55.008 58.000 -0.042 0.000 0.924 31 F CB 1.464 40.441 39.000 -0.039 0.000 1.348 31 F HN 0.236 nan 8.300 nan 0.000 0.467 32 P HA 0.092 nan 4.420 nan 0.000 0.271 32 P C -0.148 177.088 177.300 -0.107 0.000 1.233 32 P CA 0.036 63.118 63.100 -0.029 0.000 0.764 32 P CB 1.242 32.953 31.700 0.019 0.000 0.825 33 S N 4.689 120.302 115.700 -0.146 0.000 3.870 33 S HA 0.142 4.613 4.470 0.001 0.000 0.198 33 S C 0.423 174.913 174.600 -0.184 0.000 1.336 33 S CA -0.471 57.629 58.200 -0.166 0.000 1.049 33 S CB -1.830 61.298 63.200 -0.120 0.000 1.412 33 S HN 0.310 nan 8.310 nan 0.000 0.448 34 I N -1.312 119.111 120.570 -0.245 0.000 2.957 34 I HA 0.799 4.969 4.170 0.001 0.000 0.310 34 I C -1.083 174.894 176.117 -0.234 0.000 1.063 34 I CA -1.367 59.690 61.300 -0.406 0.000 1.033 34 I CB 2.310 40.008 38.000 -0.504 0.000 1.230 34 I HN -0.114 nan 8.210 nan 0.000 0.447 35 V N 2.430 122.207 119.914 -0.229 0.000 2.462 35 V HA 0.544 4.665 4.120 0.001 0.000 0.288 35 V C 0.307 176.345 176.094 -0.092 0.000 1.020 35 V CA -0.378 61.848 62.300 -0.122 0.000 0.857 35 V CB 1.303 33.069 31.823 -0.095 0.000 1.013 35 V HN 0.992 nan 8.190 nan 0.000 0.431 36 G N 4.369 113.147 108.800 -0.037 0.000 2.319 36 G HA2 0.675 4.636 3.960 0.001 0.000 0.308 36 G HA3 0.675 4.636 3.960 0.001 0.000 0.308 36 G C -0.425 174.505 174.900 0.050 0.000 1.117 36 G CA -0.517 44.584 45.100 0.001 0.000 0.903 36 G HN 0.597 nan 8.290 nan 0.000 0.436 37 R N 2.712 123.221 120.500 0.014 0.000 2.670 37 R HA 0.361 4.702 4.340 0.001 0.000 0.289 37 R C -2.704 173.594 176.300 -0.002 0.000 0.965 37 R CA -1.847 54.256 56.100 0.006 0.000 0.899 37 R CB 2.402 32.692 30.300 -0.016 0.000 1.173 37 R HN 0.300 nan 8.270 nan 0.000 0.456 38 P HA -0.055 nan 4.420 nan 0.000 0.261 38 P C 0.115 177.352 177.300 -0.105 0.000 1.173 38 P CA 0.281 63.345 63.100 -0.059 0.000 0.760 38 P CB 0.544 32.214 31.700 -0.049 0.000 0.783 39 R N 2.006 122.387 120.500 -0.198 0.000 2.193 39 R HA -0.098 4.243 4.340 0.001 0.000 0.229 39 R C 0.513 176.759 176.300 -0.089 0.000 1.110 39 R CA 1.293 57.297 56.100 -0.160 0.000 0.988 39 R CB -0.499 29.705 30.300 -0.159 0.000 0.871 39 R HN 0.788 nan 8.270 nan 0.000 0.458 40 H N -5.350 113.729 119.070 0.015 0.000 2.902 40 H HA 0.165 4.721 4.556 0.001 0.000 0.297 40 H C 0.242 175.577 175.328 0.011 0.000 1.406 40 H CA -0.855 55.200 56.048 0.011 0.000 1.134 40 H CB 0.226 29.994 29.762 0.010 0.000 1.833 40 H HN -0.328 nan 8.280 nan 0.000 0.527 41 Q N 0.221 120.163 119.800 0.238 0.000 2.020 41 Q HA -0.080 4.260 4.340 0.001 0.000 0.202 41 Q C 2.147 178.252 176.000 0.176 0.000 0.982 41 Q CA 1.670 57.559 55.803 0.143 0.000 0.838 41 Q CB -0.573 28.216 28.738 0.085 0.000 0.899 41 Q HN 0.894 nan 8.270 nan 0.000 0.423 42 G N 0.798 109.770 108.800 0.288 0.000 2.605 42 G HA2 -0.231 3.729 3.960 0.001 0.000 0.222 42 G HA3 -0.231 3.729 3.960 0.001 0.000 0.222 42 G C 1.372 176.372 174.900 0.166 0.000 1.092 42 G CA 1.115 46.348 45.100 0.221 0.000 0.730 42 G HN 0.256 nan 8.290 nan 0.000 0.588 43 V N 0.005 119.987 119.914 0.113 0.000 3.354 43 V HA 0.118 4.239 4.120 0.001 0.000 0.258 43 V C 2.541 178.652 176.094 0.030 0.000 1.159 43 V CA 1.038 63.348 62.300 0.016 0.000 1.125 43 V CB 0.039 31.789 31.823 -0.121 0.000 0.774 43 V HN 0.382 nan 8.190 nan 0.000 0.464 44 M N -0.964 118.655 119.600 0.033 0.000 2.388 44 M HA -0.039 4.441 4.480 0.001 0.000 0.265 44 M C 2.144 178.455 176.300 0.019 0.000 1.088 44 M CA 0.839 56.149 55.300 0.017 0.000 1.134 44 M CB -0.186 32.420 32.600 0.010 0.000 1.384 44 M HN 0.207 nan 8.290 nan 0.000 0.447 45 V N 0.892 120.825 119.914 0.031 0.000 2.220 45 V HA -0.299 3.822 4.120 0.001 0.000 0.250 45 V C 2.412 178.519 176.094 0.021 0.000 1.053 45 V CA 2.509 64.824 62.300 0.026 0.000 1.019 45 V CB -1.490 30.352 31.823 0.033 0.000 0.646 45 V HN 0.628 nan 8.190 nan 0.000 0.455 46 G N -1.493 107.325 108.800 0.029 0.000 2.679 46 G HA2 -0.155 3.805 3.960 0.001 0.000 0.212 46 G HA3 -0.155 3.805 3.960 0.001 0.000 0.212 46 G C 1.407 176.325 174.900 0.030 0.000 1.137 46 G CA 0.412 45.529 45.100 0.028 0.000 0.787 46 G HN 0.289 nan 8.290 nan 0.000 0.534 47 M N 0.678 120.293 119.600 0.026 0.000 2.164 47 M HA -0.146 4.334 4.480 0.001 0.000 0.251 47 M C 2.080 178.378 176.300 -0.003 0.000 1.087 47 M CA 1.636 56.942 55.300 0.011 0.000 1.071 47 M CB -1.350 31.231 32.600 -0.032 0.000 1.347 47 M HN 0.617 nan 8.290 nan 0.000 0.399 48 G N 0.842 109.640 108.800 -0.004 0.000 2.171 48 G HA2 -0.304 3.657 3.960 0.001 0.000 0.238 48 G HA3 -0.304 3.657 3.960 0.001 0.000 0.238 48 G C 0.438 175.323 174.900 -0.024 0.000 1.039 48 G CA 1.471 46.567 45.100 -0.007 0.000 0.759 48 G HN 0.797 nan 8.290 nan 0.000 0.501 49 Q N -2.111 117.668 119.800 -0.034 0.000 2.404 49 Q HA -0.275 4.066 4.340 0.001 0.000 0.151 49 Q C 0.526 176.480 176.000 -0.077 0.000 0.589 49 Q CA 2.189 57.964 55.803 -0.046 0.000 1.298 49 Q CB -2.188 26.529 28.738 -0.036 0.000 1.175 49 Q HN 1.459 nan 8.270 nan 0.000 1.025 50 K N 2.173 122.509 120.400 -0.107 0.000 2.326 50 K HA 0.159 4.480 4.320 0.001 0.000 0.275 50 K C 0.680 177.157 176.600 -0.204 0.000 1.018 50 K CA 0.232 56.419 56.287 -0.166 0.000 0.962 50 K CB 0.857 33.227 32.500 -0.216 0.000 0.953 50 K HN 0.234 nan 8.250 nan 0.000 0.475 51 D N 2.308 122.592 120.400 -0.193 0.000 2.113 51 D HA -0.146 4.495 4.640 0.001 0.000 0.206 51 D C 0.625 176.792 176.300 -0.221 0.000 0.979 51 D CA 1.054 54.953 54.000 -0.169 0.000 0.862 51 D CB -0.292 40.435 40.800 -0.122 0.000 1.013 51 D HN 0.612 nan 8.370 nan 0.000 0.455 52 S N -1.853 113.702 115.700 -0.242 0.000 2.786 52 S HA 0.618 5.089 4.470 0.001 0.000 0.302 52 S C -1.002 173.376 174.600 -0.371 0.000 1.080 52 S CA -0.833 57.235 58.200 -0.221 0.000 0.925 52 S CB 1.221 64.367 63.200 -0.091 0.000 1.325 52 S HN 0.290 nan 8.310 nan 0.000 0.576 53 Y N -1.442 118.833 120.300 -0.041 0.000 2.571 53 Y HA 0.711 5.261 4.550 0.001 0.000 0.341 53 Y C -0.832 175.018 175.900 -0.083 0.000 1.076 53 Y CA -0.909 57.167 58.100 -0.040 0.000 1.029 53 Y CB 2.265 40.698 38.460 -0.044 0.000 1.308 53 Y HN 0.632 nan 8.280 nan 0.000 0.461 54 V N 1.111 121.054 119.914 0.048 0.000 2.971 54 V HA 0.825 4.946 4.120 0.001 0.000 0.309 54 V C 0.314 176.247 176.094 -0.269 0.000 1.130 54 V CA -0.482 61.707 62.300 -0.186 0.000 0.964 54 V CB 1.271 32.868 31.823 -0.378 0.000 1.029 54 V HN 1.153 nan 8.190 nan 0.000 0.427 55 G N 2.872 111.609 108.800 -0.105 0.000 2.547 55 G HA2 -0.252 3.708 3.960 0.001 0.000 0.271 55 G HA3 -0.252 3.708 3.960 0.001 0.000 0.271 55 G C 0.424 175.330 174.900 0.010 0.000 1.209 55 G CA 0.685 45.824 45.100 0.064 0.000 0.959 55 G HN 0.703 nan 8.290 nan 0.000 0.563 56 D N 0.508 120.930 120.400 0.037 0.000 2.190 56 D HA -0.068 4.572 4.640 0.001 0.000 0.200 56 D C 2.095 178.378 176.300 -0.028 0.000 0.992 56 D CA 1.549 55.556 54.000 0.012 0.000 0.854 56 D CB -0.232 40.582 40.800 0.024 0.000 0.936 56 D HN 0.657 nan 8.370 nan 0.000 0.462 57 E N -0.093 120.091 120.200 -0.026 0.000 2.268 57 E HA -0.051 4.300 4.350 0.001 0.000 0.195 57 E C 1.659 178.176 176.600 -0.138 0.000 0.995 57 E CA 0.553 56.923 56.400 -0.049 0.000 0.836 57 E CB 0.121 29.858 29.700 0.062 0.000 0.763 57 E HN 0.185 nan 8.360 nan 0.000 0.491 58 A N -0.031 122.739 122.820 -0.084 0.000 2.238 58 A HA 0.010 4.330 4.320 0.001 0.000 0.210 58 A C 1.715 179.233 177.584 -0.110 0.000 1.179 58 A CA 0.084 52.064 52.037 -0.094 0.000 0.827 58 A CB 0.161 19.135 19.000 -0.043 0.000 0.856 58 A HN 0.133 nan 8.150 nan 0.000 0.488 59 Q N 0.162 119.908 119.800 -0.089 0.000 1.879 59 Q HA -0.095 4.245 4.340 0.001 0.000 0.214 59 Q C 2.290 178.240 176.000 -0.084 0.000 0.973 59 Q CA 1.544 57.307 55.803 -0.068 0.000 0.856 59 Q CB -0.261 28.455 28.738 -0.037 0.000 0.907 59 Q HN 0.721 nan 8.270 nan 0.000 0.436 60 S N 0.812 116.464 115.700 -0.081 0.000 2.478 60 S HA -0.199 4.272 4.470 0.001 0.000 0.256 60 S C 1.078 175.608 174.600 -0.118 0.000 1.003 60 S CA 1.379 59.529 58.200 -0.083 0.000 0.976 60 S CB -0.258 62.896 63.200 -0.076 0.000 0.751 60 S HN 0.213 nan 8.310 nan 0.000 0.513 61 K N 0.108 120.404 120.400 -0.174 0.000 2.593 61 K HA 0.318 4.639 4.320 0.001 0.000 0.208 61 K C 1.419 177.928 176.600 -0.153 0.000 1.051 61 K CA -0.352 55.803 56.287 -0.221 0.000 1.111 61 K CB 0.305 32.530 32.500 -0.459 0.000 0.849 61 K HN 0.248 nan 8.250 nan 0.000 0.479 62 R N 0.188 120.628 120.500 -0.100 0.000 2.103 62 R HA -0.152 4.188 4.340 0.001 0.000 0.234 62 R C 2.278 178.547 176.300 -0.052 0.000 1.132 62 R CA 1.962 58.022 56.100 -0.067 0.000 0.925 62 R CB -0.604 29.671 30.300 -0.042 0.000 0.842 62 R HN 0.353 nan 8.270 nan 0.000 0.430 63 G N 2.103 110.878 108.800 -0.042 0.000 2.505 63 G HA2 -0.286 3.675 3.960 0.001 0.000 0.220 63 G HA3 -0.286 3.675 3.960 0.001 0.000 0.220 63 G C 1.478 176.352 174.900 -0.045 0.000 1.145 63 G CA 1.451 46.532 45.100 -0.031 0.000 0.761 63 G HN 0.529 nan 8.290 nan 0.000 0.571 64 I N -1.894 118.642 120.570 -0.057 0.000 2.928 64 I HA 0.300 4.471 4.170 0.001 0.000 0.266 64 I C 0.947 177.017 176.117 -0.078 0.000 1.234 64 I CA 0.105 61.360 61.300 -0.075 0.000 1.483 64 I CB -0.153 37.818 38.000 -0.048 0.000 1.097 64 I HN -0.007 nan 8.210 nan 0.000 0.455 65 L N 0.600 121.792 121.223 -0.050 0.000 2.376 65 L HA 0.494 4.835 4.340 0.001 0.000 0.267 65 L C -0.168 176.680 176.870 -0.036 0.000 1.035 65 L CA -0.611 54.213 54.840 -0.027 0.000 0.800 65 L CB 1.638 43.698 42.059 0.000 0.000 1.290 65 L HN -0.092 nan 8.230 nan 0.000 0.462 66 T N 2.297 116.834 114.554 -0.028 0.000 2.892 66 T HA 0.470 4.821 4.350 0.001 0.000 0.311 66 T C -0.302 174.374 174.700 -0.039 0.000 1.033 66 T CA -0.457 61.627 62.100 -0.027 0.000 0.991 66 T CB 0.444 69.301 68.868 -0.019 0.000 0.981 66 T HN 0.217 nan 8.240 nan 0.000 0.457 67 L N 3.328 124.518 121.223 -0.055 0.000 2.371 67 L HA 0.583 4.923 4.340 0.001 0.000 0.272 67 L C 0.464 177.259 176.870 -0.126 0.000 1.124 67 L CA -0.516 54.255 54.840 -0.116 0.000 0.816 67 L CB 0.675 42.637 42.059 -0.161 0.000 1.129 67 L HN 0.344 nan 8.230 nan 0.000 0.448 68 K N 2.076 122.359 120.400 -0.196 0.000 2.469 68 K HA 0.460 4.781 4.320 0.001 0.000 0.254 68 K C -1.692 174.755 176.600 -0.255 0.000 0.939 68 K CA -0.775 55.432 56.287 -0.133 0.000 0.812 68 K CB 2.482 34.944 32.500 -0.063 0.000 1.301 68 K HN 0.262 nan 8.250 nan 0.000 0.433 69 Y N 2.617 122.874 120.300 -0.071 0.000 2.385 69 Y HA 0.161 4.712 4.550 0.001 0.000 0.341 69 Y C -1.337 174.487 175.900 -0.127 0.000 0.965 69 Y CA -1.807 56.235 58.100 -0.098 0.000 1.180 69 Y CB 1.093 39.498 38.460 -0.092 0.000 1.139 69 Y HN 0.473 nan 8.280 nan 0.000 0.502 70 P HA -0.071 nan 4.420 nan 0.000 0.230 70 P C -0.111 177.065 177.300 -0.205 0.000 1.158 70 P CA 1.278 64.282 63.100 -0.159 0.000 0.769 70 P CB 0.788 32.351 31.700 -0.229 0.000 0.807 71 I N -0.038 120.459 120.570 -0.123 0.000 2.406 71 I HA 0.299 4.470 4.170 0.001 0.000 0.290 71 I C 0.504 176.562 176.117 -0.098 0.000 0.999 71 I CA -0.789 60.423 61.300 -0.147 0.000 1.124 71 I CB 2.235 40.152 38.000 -0.137 0.000 1.289 71 I HN -0.200 nan 8.210 nan 0.000 0.441 75 I N 3.084 123.632 120.570 -0.037 0.000 2.441 75 I HA 0.321 4.492 4.170 0.001 0.000 0.287 75 I C 0.380 176.405 176.117 -0.152 0.000 1.049 75 I CA -0.558 60.707 61.300 -0.058 0.000 1.381 75 I CB 1.476 39.462 38.000 -0.022 0.000 1.409 75 I HN 0.025 nan 8.210 nan 0.000 0.523 76 I N 5.469 125.887 120.570 -0.253 0.000 2.588 76 I HA 0.001 4.171 4.170 0.001 0.000 0.283 76 I C 1.323 177.108 176.117 -0.553 0.000 1.119 76 I CA 0.372 61.367 61.300 -0.509 0.000 1.419 76 I CB 0.887 38.353 38.000 -0.889 0.000 1.394 76 I HN 0.768 nan 8.210 nan 0.000 0.562 77 T N 0.457 114.722 114.554 -0.482 0.000 3.115 77 T HA 0.032 4.383 4.350 0.001 0.000 0.256 77 T C 0.857 175.386 174.700 -0.285 0.000 0.970 77 T CA -0.161 61.749 62.100 -0.316 0.000 1.010 77 T CB 0.047 68.833 68.868 -0.137 0.000 1.151 77 T HN 0.452 nan 8.240 nan 0.000 0.479 78 N N 0.589 119.129 118.700 -0.266 0.000 3.322 78 N HA 0.206 4.947 4.740 0.001 0.000 0.290 78 N C 0.234 175.679 175.510 -0.108 0.000 1.297 78 N CA -0.739 52.239 53.050 -0.119 0.000 1.167 78 N CB -0.737 37.704 38.487 -0.078 0.000 1.434 78 N HN 0.518 nan 8.380 nan 0.000 0.526 79 W N 1.240 122.544 121.300 0.006 0.000 2.284 79 W HA -0.279 4.381 4.660 0.001 0.000 0.337 79 W C 1.776 178.316 176.519 0.035 0.000 1.322 79 W CA 1.243 58.605 57.345 0.027 0.000 1.245 79 W CB -0.289 29.215 29.460 0.074 0.000 1.141 79 W HN 0.346 nan 8.180 nan 0.000 0.465 80 D N -0.478 120.106 120.400 0.307 0.000 2.280 80 D HA -0.179 4.462 4.640 0.001 0.000 0.206 80 D C 1.308 177.683 176.300 0.125 0.000 0.988 80 D CA 1.670 55.788 54.000 0.197 0.000 0.886 80 D CB -0.452 40.428 40.800 0.134 0.000 0.914 80 D HN 0.312 nan 8.370 nan 0.000 0.473 81 D N -0.569 119.868 120.400 0.062 0.000 2.346 81 D HA -0.008 4.632 4.640 0.001 0.000 0.206 81 D C 1.826 178.088 176.300 -0.064 0.000 1.001 81 D CA 0.057 54.054 54.000 -0.005 0.000 0.871 81 D CB 0.194 40.964 40.800 -0.049 0.000 0.943 81 D HN 0.125 nan 8.370 nan 0.000 0.518 82 M N 0.641 120.171 119.600 -0.118 0.000 2.388 82 M HA 0.002 4.483 4.480 0.001 0.000 0.265 82 M C 1.702 177.890 176.300 -0.187 0.000 1.088 82 M CA 1.091 56.145 55.300 -0.410 0.000 1.134 82 M CB 0.115 32.318 32.600 -0.662 0.000 1.384 82 M HN -0.149 nan 8.290 nan 0.000 0.447 83 E N -0.344 120.001 120.200 0.241 0.000 2.152 83 E HA -0.167 4.184 4.350 0.001 0.000 0.192 83 E C 1.612 178.528 176.600 0.526 0.000 0.983 83 E CA 0.924 57.675 56.400 0.584 0.000 0.818 83 E CB 0.122 30.083 29.700 0.434 0.000 0.758 83 E HN 0.464 nan 8.360 nan 0.000 0.467 84 K N 0.108 120.674 120.400 0.277 0.000 2.296 84 K HA -0.015 4.306 4.320 0.001 0.000 0.200 84 K C 2.029 178.801 176.600 0.286 0.000 1.048 84 K CA 0.479 56.907 56.287 0.234 0.000 0.966 84 K CB 0.176 32.728 32.500 0.087 0.000 0.754 84 K HN 0.244 nan 8.250 nan 0.000 0.466 85 I N -0.256 120.430 120.570 0.194 0.000 2.188 85 I HA -0.239 3.932 4.170 0.001 0.000 0.237 85 I C 2.059 178.407 176.117 0.385 0.000 1.073 85 I CA 0.839 62.247 61.300 0.179 0.000 1.359 85 I CB -0.262 37.688 38.000 -0.083 0.000 1.083 85 I HN 0.269 nan 8.210 nan 0.000 0.412 86 W N 1.114 122.593 121.300 0.300 0.000 2.290 86 W HA -0.316 4.345 4.660 0.001 0.000 0.318 86 W C 2.725 179.493 176.519 0.415 0.000 1.248 86 W CA 1.885 59.356 57.345 0.211 0.000 1.263 86 W CB -1.603 28.021 29.460 0.273 0.000 1.147 86 W HN 0.380 nan 8.180 nan 0.000 0.494 87 H N -0.694 118.922 119.070 0.911 0.000 2.254 87 H HA -0.230 4.327 4.556 0.001 0.000 0.294 87 H C 2.370 178.123 175.328 0.709 0.000 1.071 87 H CA 2.452 59.077 56.048 0.963 0.000 1.228 87 H CB -1.095 29.047 29.762 0.632 0.000 1.358 87 H HN 0.117 nan 8.280 nan 0.000 0.495 88 H N 0.259 119.720 119.070 0.653 0.000 2.362 88 H HA -0.139 4.418 4.556 0.001 0.000 0.294 88 H C 1.784 177.224 175.328 0.187 0.000 1.113 88 H CA 2.283 58.548 56.048 0.360 0.000 1.253 88 H CB -0.257 29.606 29.762 0.169 0.000 1.363 88 H HN 0.398 nan 8.280 nan 0.000 0.494 89 T N 0.792 115.555 114.554 0.349 0.000 2.595 89 T HA -0.156 4.195 4.350 0.001 0.000 0.264 89 T C 1.926 176.582 174.700 -0.073 0.000 1.058 89 T CA 1.777 63.944 62.100 0.111 0.000 1.166 89 T CB -0.691 68.195 68.868 0.030 0.000 0.863 89 T HN 0.179 nan 8.240 nan 0.000 0.415 90 F N 0.574 120.528 119.950 0.005 0.000 2.043 90 F HA -0.141 4.386 4.527 0.001 0.000 0.297 90 F C 2.272 177.899 175.800 -0.288 0.000 1.118 90 F CA 1.439 59.292 58.000 -0.245 0.000 1.202 90 F CB -1.072 37.652 39.000 -0.459 0.000 0.965 90 F HN 0.249 nan 8.300 nan 0.000 0.482 91 Y N -1.004 119.333 120.300 0.062 0.000 2.176 91 Y HA -0.040 4.511 4.550 0.001 0.000 0.291 91 Y C 2.221 178.073 175.900 -0.080 0.000 1.122 91 Y CA 1.380 59.470 58.100 -0.018 0.000 1.128 91 Y CB -1.238 37.201 38.460 -0.035 0.000 1.005 91 Y HN 0.047 nan 8.280 nan 0.000 0.509 92 N N -0.687 118.003 118.700 -0.017 0.000 2.333 92 N HA -0.101 4.640 4.740 0.001 0.000 0.178 92 N C 1.561 176.913 175.510 -0.264 0.000 1.018 92 N CA 0.676 53.571 53.050 -0.259 0.000 0.882 92 N CB 0.187 38.233 38.487 -0.735 0.000 0.984 92 N HN 0.239 nan 8.380 nan 0.000 0.434 93 E N 0.912 120.963 120.200 -0.249 0.000 2.038 93 E HA 0.064 4.414 4.350 0.001 0.000 0.190 93 E C 2.037 178.557 176.600 -0.133 0.000 0.967 93 E CA 0.518 56.795 56.400 -0.204 0.000 0.816 93 E CB -0.212 29.358 29.700 -0.218 0.000 0.784 93 E HN 0.280 nan 8.360 nan 0.000 0.456 94 L N 0.130 121.261 121.223 -0.152 0.000 2.240 94 L HA 0.083 4.423 4.340 0.001 0.000 0.211 94 L C 0.461 177.317 176.870 -0.023 0.000 1.106 94 L CA 0.274 55.010 54.840 -0.173 0.000 0.793 94 L CB -0.143 41.704 42.059 -0.353 0.000 0.927 94 L HN 0.106 nan 8.230 nan 0.000 0.446 95 R N 0.005 120.485 120.500 -0.033 0.000 3.332 95 R HA -0.125 4.216 4.340 0.001 0.000 0.263 95 R C -0.803 175.498 176.300 0.003 0.000 1.053 95 R CA 0.535 56.640 56.100 0.008 0.000 0.705 95 R CB -2.015 28.307 30.300 0.036 0.000 1.166 95 R HN 0.334 nan 8.270 nan 0.000 0.427 96 V N -3.919 115.940 119.914 -0.092 0.000 3.102 96 V HA 0.926 5.046 4.120 0.001 0.000 0.312 96 V C -0.002 175.902 176.094 -0.317 0.000 1.135 96 V CA -0.591 61.605 62.300 -0.173 0.000 1.022 96 V CB 2.347 33.989 31.823 -0.303 0.000 1.056 96 V HN 0.198 nan 8.190 nan 0.000 0.436 97 A N 2.957 125.644 122.820 -0.222 0.000 2.391 97 A HA 0.711 5.031 4.320 0.001 0.000 0.316 97 A C -1.343 176.117 177.584 -0.207 0.000 1.381 97 A CA -1.476 50.423 52.037 -0.230 0.000 0.998 97 A CB 0.143 19.124 19.000 -0.031 0.000 1.147 97 A HN 0.796 nan 8.150 nan 0.000 0.545 98 P HA -0.348 nan 4.420 nan 0.000 0.218 98 P C 1.424 178.580 177.300 -0.240 0.000 1.165 98 P CA 2.253 64.979 63.100 -0.622 0.000 0.922 98 P CB 0.072 31.190 31.700 -0.971 0.000 0.794 99 E N 0.649 120.768 120.200 -0.135 0.000 2.279 99 E HA -0.267 4.084 4.350 0.001 0.000 0.205 99 E C 0.829 177.422 176.600 -0.013 0.000 1.028 99 E CA 1.705 58.085 56.400 -0.034 0.000 0.830 99 E CB -0.883 28.821 29.700 0.008 0.000 0.736 99 E HN 0.509 nan 8.360 nan 0.000 0.478 100 E N -0.220 119.999 120.200 0.032 0.000 2.815 100 E HA 0.262 4.613 4.350 0.001 0.000 0.211 100 E C -0.994 175.490 176.600 -0.193 0.000 1.004 100 E CA -0.602 55.778 56.400 -0.035 0.000 1.173 100 E CB 0.138 29.815 29.700 -0.038 0.000 1.163 100 E HN 0.273 nan 8.360 nan 0.000 0.449 101 H N -0.096 118.909 119.070 -0.108 0.000 2.966 101 H HA 0.333 4.890 4.556 0.001 0.000 0.347 101 H C -2.773 172.449 175.328 -0.177 0.000 1.048 101 H CA -1.770 54.224 56.048 -0.091 0.000 1.295 101 H CB 1.865 31.628 29.762 0.001 0.000 1.744 101 H HN 0.097 nan 8.280 nan 0.000 0.513 102 P HA 0.166 nan 4.420 nan 0.000 0.270 102 P C -0.656 176.525 177.300 -0.198 0.000 1.223 102 P CA -0.138 62.617 63.100 -0.575 0.000 0.785 102 P CB 0.798 31.787 31.700 -1.185 0.000 0.923 103 T N 2.317 116.838 114.554 -0.055 0.000 3.011 103 T HA 0.332 4.683 4.350 0.001 0.000 0.303 103 T C -1.022 173.987 174.700 0.516 0.000 0.997 103 T CA -0.376 61.886 62.100 0.270 0.000 1.007 103 T CB 0.548 69.496 68.868 0.133 0.000 1.017 103 T HN 0.101 nan 8.240 nan 0.000 0.443 104 L N 4.753 126.273 121.223 0.494 0.000 2.265 104 L HA 0.633 4.974 4.340 0.001 0.000 0.288 104 L C -0.943 176.034 176.870 0.178 0.000 1.058 104 L CA -0.433 54.616 54.840 0.349 0.000 0.809 104 L CB 0.127 42.304 42.059 0.197 0.000 1.179 104 L HN 0.619 nan 8.230 nan 0.000 0.429 105 L N 3.255 124.558 121.223 0.134 0.000 2.332 105 L HA 0.698 5.039 4.340 0.001 0.000 0.269 105 L C 0.106 177.014 176.870 0.063 0.000 1.016 105 L CA -0.638 54.249 54.840 0.078 0.000 0.809 105 L CB 2.197 44.270 42.059 0.022 0.000 1.280 105 L HN 0.724 nan 8.230 nan 0.000 0.447 106 T N -1.432 113.170 114.554 0.079 0.000 2.841 106 T HA 0.541 4.892 4.350 0.001 0.000 0.283 106 T C -0.841 173.887 174.700 0.047 0.000 1.000 106 T CA -0.775 61.352 62.100 0.046 0.000 0.977 106 T CB 1.610 70.508 68.868 0.050 0.000 0.979 106 T HN 0.673 nan 8.240 nan 0.000 0.446 107 E N 2.733 122.934 120.200 0.002 0.000 2.212 107 E HA 0.697 5.048 4.350 0.001 0.000 0.268 107 E C -0.177 176.406 176.600 -0.028 0.000 0.902 107 E CA -1.412 54.988 56.400 -0.000 0.000 0.779 107 E CB 1.876 31.556 29.700 -0.032 0.000 1.172 107 E HN 0.836 nan 8.360 nan 0.000 0.409 108 A N 3.486 126.293 122.820 -0.022 0.000 2.327 108 A HA 0.417 4.738 4.320 0.001 0.000 0.255 108 A C -2.243 175.261 177.584 -0.134 0.000 1.099 108 A CA -1.267 50.738 52.037 -0.054 0.000 0.801 108 A CB -0.314 18.695 19.000 0.016 0.000 1.062 108 A HN 0.574 nan 8.150 nan 0.000 0.496 109 P HA 0.338 nan 4.420 nan 0.000 0.271 109 P C -0.232 176.932 177.300 -0.227 0.000 1.218 109 P CA 0.244 63.157 63.100 -0.312 0.000 0.780 109 P CB 0.265 31.655 31.700 -0.518 0.000 0.901 110 L N -1.340 119.805 121.223 -0.131 0.000 3.898 110 L HA -0.249 4.091 4.340 0.001 0.000 0.407 110 L C 0.246 177.100 176.870 -0.026 0.000 1.207 110 L CA -0.144 54.659 54.840 -0.062 0.000 0.931 110 L CB -2.118 39.917 42.059 -0.040 0.000 2.014 110 L HN 0.470 nan 8.230 nan 0.000 0.858 111 N N 1.686 120.367 118.700 -0.032 0.000 2.468 111 N HA 0.301 5.042 4.740 0.001 0.000 0.265 111 N C -2.114 173.420 175.510 0.039 0.000 1.199 111 N CA -0.971 52.084 53.050 0.008 0.000 0.928 111 N CB 0.780 39.266 38.487 -0.003 0.000 1.059 111 N HN -0.031 nan 8.380 nan 0.000 0.467 112 P HA -0.037 nan 4.420 nan 0.000 0.265 112 P C 0.274 177.649 177.300 0.124 0.000 1.187 112 P CA 0.015 63.170 63.100 0.092 0.000 0.766 112 P CB 0.523 32.292 31.700 0.114 0.000 0.820 113 K N 2.831 123.310 120.400 0.132 0.000 2.044 113 K HA -0.252 4.069 4.320 0.001 0.000 0.210 113 K C 1.697 178.418 176.600 0.200 0.000 1.049 113 K CA 2.009 58.436 56.287 0.234 0.000 0.927 113 K CB -1.083 31.490 32.500 0.122 0.000 0.713 113 K HN 0.329 nan 8.250 nan 0.000 0.443 114 A N 1.528 124.435 122.820 0.144 0.000 1.898 114 A HA -0.161 4.159 4.320 0.001 0.000 0.216 114 A C 1.801 179.465 177.584 0.134 0.000 1.181 114 A CA 1.845 53.950 52.037 0.114 0.000 0.620 114 A CB -0.780 18.278 19.000 0.096 0.000 0.819 114 A HN 0.500 nan 8.150 nan 0.000 0.442 115 N N -0.727 118.112 118.700 0.232 0.000 2.166 115 N HA -0.118 4.622 4.740 0.001 0.000 0.186 115 N C 1.858 177.556 175.510 0.314 0.000 1.019 115 N CA 1.339 54.642 53.050 0.423 0.000 0.856 115 N CB -0.259 38.462 38.487 0.390 0.000 0.993 115 N HN 0.524 nan 8.380 nan 0.000 0.426 116 R N 0.888 121.484 120.500 0.161 0.000 2.066 116 R HA -0.064 4.277 4.340 0.001 0.000 0.232 116 R C 1.603 177.905 176.300 0.003 0.000 1.131 116 R CA 1.384 57.518 56.100 0.056 0.000 0.955 116 R CB 0.033 30.312 30.300 -0.036 0.000 0.851 116 R HN 0.346 nan 8.270 nan 0.000 0.432 117 E N -0.029 120.167 120.200 -0.006 0.000 2.028 117 E HA -0.214 4.137 4.350 0.001 0.000 0.191 117 E C 1.895 178.468 176.600 -0.044 0.000 0.988 117 E CA 1.187 57.571 56.400 -0.026 0.000 0.799 117 E CB -0.006 29.706 29.700 0.019 0.000 0.755 117 E HN 0.037 nan 8.360 nan 0.000 0.447 118 K N 1.298 121.636 120.400 -0.104 0.000 2.059 118 K HA -0.247 4.074 4.320 0.001 0.000 0.212 118 K C 2.081 178.560 176.600 -0.203 0.000 1.050 118 K CA 1.905 58.001 56.287 -0.319 0.000 0.927 118 K CB -0.317 31.692 32.500 -0.818 0.000 0.714 118 K HN 0.120 nan 8.250 nan 0.000 0.447 119 M N -0.158 119.462 119.600 0.033 0.000 2.080 119 M HA -0.217 4.264 4.480 0.001 0.000 0.260 119 M C 1.668 177.949 176.300 -0.031 0.000 1.068 119 M CA 2.259 57.694 55.300 0.226 0.000 1.109 119 M CB -0.517 32.308 32.600 0.375 0.000 1.342 119 M HN 0.229 nan 8.290 nan 0.000 0.405 120 T N 0.579 115.089 114.554 -0.072 0.000 2.544 120 T HA -0.327 4.023 4.350 0.001 0.000 0.264 120 T C 1.533 176.114 174.700 -0.197 0.000 1.096 120 T CA 2.227 64.231 62.100 -0.160 0.000 1.181 120 T CB -0.579 68.222 68.868 -0.112 0.000 0.864 120 T HN 0.615 nan 8.240 nan 0.000 0.415 121 Q N 0.422 120.147 119.800 -0.124 0.000 2.007 121 Q HA -0.234 4.106 4.340 0.001 0.000 0.214 121 Q C 2.281 178.268 176.000 -0.020 0.000 1.031 121 Q CA 2.532 58.303 55.803 -0.053 0.000 0.886 121 Q CB -0.563 28.185 28.738 0.018 0.000 0.992 121 Q HN 0.627 nan 8.270 nan 0.000 0.415 122 I N 0.059 120.635 120.570 0.010 0.000 2.185 122 I HA -0.366 3.805 4.170 0.001 0.000 0.246 122 I C 2.605 178.797 176.117 0.126 0.000 1.088 122 I CA 1.225 62.586 61.300 0.101 0.000 1.347 122 I CB -0.494 37.657 38.000 0.251 0.000 1.041 122 I HN 0.436 nan 8.210 nan 0.000 0.415 123 M N -0.293 119.275 119.600 -0.053 0.000 2.117 123 M HA -0.174 4.307 4.480 0.001 0.000 0.262 123 M C 2.357 178.552 176.300 -0.175 0.000 1.065 123 M CA 2.053 57.245 55.300 -0.180 0.000 1.114 123 M CB -0.887 31.417 32.600 -0.494 0.000 1.361 123 M HN 0.171 nan 8.290 nan 0.000 0.408 124 F N 0.373 120.243 119.950 -0.133 0.000 2.219 124 F HA -0.027 4.500 4.527 0.001 0.000 0.294 124 F C 2.390 178.195 175.800 0.009 0.000 1.086 124 F CA 0.957 58.888 58.000 -0.114 0.000 1.330 124 F CB -0.532 38.266 39.000 -0.335 0.000 1.047 124 F HN 0.238 nan 8.300 nan 0.000 0.495 125 E N -1.079 119.259 120.200 0.229 0.000 2.170 125 E HA -0.062 4.288 4.350 0.001 0.000 0.191 125 E C 1.873 178.521 176.600 0.079 0.000 0.981 125 E CA 1.465 57.973 56.400 0.181 0.000 0.830 125 E CB -0.086 29.730 29.700 0.194 0.000 0.775 125 E HN 0.254 nan 8.360 nan 0.000 0.470 126 T N 0.045 114.615 114.554 0.027 0.000 2.953 126 T HA 0.034 4.384 4.350 0.001 0.000 0.247 126 T C 1.181 175.755 174.700 -0.210 0.000 1.029 126 T CA 0.559 62.583 62.100 -0.127 0.000 1.144 126 T CB -0.082 68.641 68.868 -0.243 0.000 0.870 126 T HN 0.032 nan 8.240 nan 0.000 0.446 127 F N 1.463 121.408 119.950 -0.009 0.000 2.754 127 F HA 0.357 4.885 4.527 0.001 0.000 0.297 127 F C 1.166 176.905 175.800 -0.102 0.000 1.122 127 F CA -0.446 57.497 58.000 -0.095 0.000 1.400 127 F CB -0.306 38.523 39.000 -0.285 0.000 1.117 127 F HN 0.053 nan 8.300 nan 0.000 0.587 128 N N 1.586 120.366 118.700 0.134 0.000 2.688 128 N HA -0.186 4.555 4.740 0.001 0.000 0.258 128 N C -0.415 175.160 175.510 0.109 0.000 1.016 128 N CA 0.673 53.812 53.050 0.148 0.000 0.747 128 N CB -1.017 37.530 38.487 0.101 0.000 0.895 128 N HN 0.179 nan 8.380 nan 0.000 0.543 129 V N -0.856 119.096 119.914 0.063 0.000 3.003 129 V HA 0.439 4.559 4.120 0.001 0.000 0.305 129 V C -0.596 175.600 176.094 0.169 0.000 1.078 129 V CA -0.718 61.556 62.300 -0.043 0.000 1.083 129 V CB 1.095 32.739 31.823 -0.299 0.000 1.039 129 V HN 0.141 nan 8.190 nan 0.000 0.481 130 P HA 0.136 nan 4.420 nan 0.000 0.219 130 P C 0.348 177.738 177.300 0.150 0.000 1.150 130 P CA 1.891 65.023 63.100 0.052 0.000 0.814 130 P CB 0.345 31.993 31.700 -0.086 0.000 0.787 131 A N -1.079 121.800 122.820 0.098 0.000 2.590 131 A HA 0.688 5.008 4.320 0.001 0.000 0.294 131 A C -1.190 176.317 177.584 -0.128 0.000 1.046 131 A CA -0.579 51.551 52.037 0.154 0.000 0.684 131 A CB 0.755 19.657 19.000 -0.164 0.000 1.279 131 A HN 0.119 nan 8.150 nan 0.000 0.415 132 M N 0.012 119.674 119.600 0.103 0.000 2.682 132 M HA 0.893 5.374 4.480 0.001 0.000 0.272 132 M C -1.256 175.386 176.300 0.571 0.000 1.232 132 M CA -0.569 54.844 55.300 0.188 0.000 0.849 132 M CB 1.191 33.592 32.600 -0.331 0.000 1.695 132 M HN 1.249 nan 8.290 nan 0.000 0.481 133 Y N -0.312 120.226 120.300 0.397 0.000 2.615 133 Y HA 0.890 5.440 4.550 0.001 0.000 0.341 133 Y C -2.010 173.958 175.900 0.113 0.000 1.089 133 Y CA -1.238 56.994 58.100 0.219 0.000 1.049 133 Y CB 2.141 40.668 38.460 0.112 0.000 1.296 133 Y HN 0.765 nan 8.280 nan 0.000 0.470 134 V N 3.163 122.721 119.914 -0.594 0.000 2.577 134 V HA 0.871 4.992 4.120 0.001 0.000 0.303 134 V C -0.837 174.980 176.094 -0.461 0.000 1.042 134 V CA -0.443 61.629 62.300 -0.381 0.000 0.872 134 V CB 1.262 32.905 31.823 -0.300 0.000 0.998 134 V HN 0.914 nan 8.190 nan 0.000 0.423 135 A N 5.056 127.810 122.820 -0.111 0.000 2.374 135 A HA 0.827 5.147 4.320 0.001 0.000 0.317 135 A C -0.562 177.003 177.584 -0.032 0.000 1.094 135 A CA -0.701 51.342 52.037 0.009 0.000 0.765 135 A CB 1.046 20.123 19.000 0.127 0.000 1.268 135 A HN 0.785 nan 8.150 nan 0.000 0.438 136 I N 2.783 123.340 120.570 -0.023 0.000 2.505 136 I HA -0.070 4.101 4.170 0.001 0.000 0.287 136 I C 1.561 177.644 176.117 -0.057 0.000 1.104 136 I CA 0.184 61.452 61.300 -0.054 0.000 1.387 136 I CB 0.889 38.862 38.000 -0.044 0.000 1.404 136 I HN 0.896 nan 8.210 nan 0.000 0.528 137 Q N 4.717 124.489 119.800 -0.047 0.000 2.207 137 Q HA -0.329 4.012 4.340 0.001 0.000 0.215 137 Q C 2.131 178.102 176.000 -0.048 0.000 1.006 137 Q CA 2.289 58.074 55.803 -0.030 0.000 0.903 137 Q CB -0.190 28.543 28.738 -0.009 0.000 0.947 137 Q HN 0.917 nan 8.270 nan 0.000 0.414 138 A N 0.339 123.116 122.820 -0.071 0.000 1.832 138 A HA -0.123 4.198 4.320 0.001 0.000 0.214 138 A C 2.362 179.870 177.584 -0.125 0.000 1.200 138 A CA 1.384 53.374 52.037 -0.078 0.000 0.610 138 A CB -0.878 18.074 19.000 -0.080 0.000 0.842 138 A HN 0.204 nan 8.150 nan 0.000 0.444 139 V N 0.813 120.622 119.914 -0.175 0.000 2.313 139 V HA -0.355 3.766 4.120 0.001 0.000 0.253 139 V C 2.590 178.361 176.094 -0.538 0.000 1.070 139 V CA 2.212 64.293 62.300 -0.365 0.000 1.057 139 V CB -1.005 30.588 31.823 -0.384 0.000 0.653 139 V HN 0.549 nan 8.190 nan 0.000 0.450 140 L N -0.305 120.712 121.223 -0.343 0.000 1.989 140 L HA -0.196 4.145 4.340 0.001 0.000 0.211 140 L C 2.663 179.466 176.870 -0.112 0.000 1.071 140 L CA 2.075 56.776 54.840 -0.232 0.000 0.749 140 L CB -1.074 40.916 42.059 -0.115 0.000 0.890 140 L HN 0.346 nan 8.230 nan 0.000 0.431 141 S N 0.303 115.959 115.700 -0.074 0.000 2.389 141 S HA -0.248 4.223 4.470 0.001 0.000 0.231 141 S C 1.849 176.445 174.600 -0.008 0.000 1.052 141 S CA 1.783 59.971 58.200 -0.021 0.000 1.053 141 S CB -0.483 62.706 63.200 -0.018 0.000 0.886 141 S HN 0.245 nan 8.310 nan 0.000 0.456 142 L N 0.636 121.834 121.223 -0.042 0.000 2.005 142 L HA -0.048 4.293 4.340 0.001 0.000 0.207 142 L C 2.045 178.980 176.870 0.108 0.000 1.072 142 L CA 1.795 56.640 54.840 0.008 0.000 0.744 142 L CB -1.022 41.019 42.059 -0.031 0.000 0.895 142 L HN 0.235 nan 8.230 nan 0.000 0.433 143 Y N 0.227 120.495 120.300 -0.054 0.000 2.151 143 Y HA -0.221 4.330 4.550 0.001 0.000 0.284 143 Y C 2.648 178.508 175.900 -0.067 0.000 1.166 143 Y CA 0.815 58.868 58.100 -0.078 0.000 1.163 143 Y CB -1.597 36.796 38.460 -0.112 0.000 0.974 143 Y HN 0.326 nan 8.280 nan 0.000 0.511 144 A N -0.340 122.549 122.820 0.116 0.000 2.076 144 A HA -0.182 4.139 4.320 0.001 0.000 0.220 144 A C 2.294 179.905 177.584 0.045 0.000 1.160 144 A CA 2.026 54.097 52.037 0.057 0.000 0.653 144 A CB -0.853 18.178 19.000 0.052 0.000 0.801 144 A HN 0.478 nan 8.150 nan 0.000 0.455 145 S N -2.531 113.199 115.700 0.049 0.000 2.556 145 S HA 0.413 4.884 4.470 0.001 0.000 0.216 145 S C 1.230 175.845 174.600 0.025 0.000 0.970 145 S CA 0.934 59.155 58.200 0.035 0.000 0.912 145 S CB -0.110 63.111 63.200 0.035 0.000 0.790 145 S HN 1.922 nan 8.310 nan 0.000 0.504 146 G N 1.265 110.078 108.800 0.021 0.000 2.149 146 G HA2 -0.219 3.741 3.960 0.001 0.000 0.235 146 G HA3 -0.219 3.741 3.960 0.001 0.000 0.235 146 G C -0.123 174.774 174.900 -0.005 0.000 1.018 146 G CA -0.308 44.786 45.100 -0.010 0.000 0.728 146 G HN 0.582 nan 8.290 nan 0.000 0.508 147 R N -0.478 120.042 120.500 0.034 0.000 2.562 147 R HA 0.618 4.959 4.340 0.001 0.000 0.298 147 R C 1.224 177.574 176.300 0.083 0.000 0.961 147 R CA -0.016 56.108 56.100 0.039 0.000 0.881 147 R CB 1.236 31.563 30.300 0.046 0.000 1.159 147 R HN 0.299 nan 8.270 nan 0.000 0.450 148 T N -2.615 111.956 114.554 0.029 0.000 3.092 148 T HA 0.172 4.523 4.350 0.001 0.000 0.258 148 T C 0.255 174.968 174.700 0.023 0.000 1.031 148 T CA -0.023 62.099 62.100 0.037 0.000 0.925 148 T CB 0.380 69.195 68.868 -0.089 0.000 1.036 148 T HN 0.423 nan 8.240 nan 0.000 0.544 149 T N 0.280 114.856 114.554 0.036 0.000 2.982 149 T HA 0.703 5.054 4.350 0.001 0.000 0.321 149 T C -0.373 174.357 174.700 0.050 0.000 1.229 149 T CA -0.271 61.859 62.100 0.051 0.000 1.044 149 T CB 1.794 70.709 68.868 0.078 0.000 1.184 149 T HN 0.702 nan 8.240 nan 0.000 0.477 150 G N 0.923 109.751 108.800 0.045 0.000 2.337 150 G HA2 0.425 4.386 3.960 0.001 0.000 0.298 150 G HA3 0.425 4.386 3.960 0.001 0.000 0.298 150 G C -2.154 172.751 174.900 0.009 0.000 1.335 150 G CA -0.845 44.273 45.100 0.029 0.000 0.875 150 G HN 0.893 nan 8.290 nan 0.000 0.579 151 I N 1.134 121.702 120.570 -0.003 0.000 2.411 151 I HA 0.599 4.770 4.170 0.001 0.000 0.284 151 I C -0.545 175.566 176.117 -0.011 0.000 1.012 151 I CA -0.933 60.355 61.300 -0.021 0.000 1.119 151 I CB 1.134 39.104 38.000 -0.050 0.000 1.261 151 I HN 0.333 nan 8.210 nan 0.000 0.448 152 V N 7.828 127.734 119.914 -0.014 0.000 2.509 152 V HA 0.247 4.367 4.120 0.001 0.000 0.284 152 V C -0.083 176.009 176.094 -0.003 0.000 1.047 152 V CA -0.623 61.672 62.300 -0.009 0.000 0.952 152 V CB 1.678 33.489 31.823 -0.020 0.000 0.988 152 V HN 0.569 nan 8.190 nan 0.000 0.469 153 L N 4.684 125.908 121.223 0.001 0.000 2.314 153 L HA 0.450 4.791 4.340 0.001 0.000 0.275 153 L C -0.055 176.814 176.870 -0.002 0.000 1.068 153 L CA 0.312 55.152 54.840 0.000 0.000 0.894 153 L CB 0.487 42.543 42.059 -0.004 0.000 1.275 153 L HN 0.628 nan 8.230 nan 0.000 0.432 154 D N 2.470 122.879 120.400 0.016 0.000 2.316 154 D HA 0.161 4.802 4.640 0.001 0.000 0.245 154 D C -0.988 175.309 176.300 -0.004 0.000 1.171 154 D CA 0.186 54.194 54.000 0.015 0.000 0.856 154 D CB 1.358 42.184 40.800 0.045 0.000 1.090 154 D HN 0.431 nan 8.370 nan 0.000 0.476 155 S N 2.420 118.099 115.700 -0.034 0.000 2.745 155 S HA 0.572 5.043 4.470 0.001 0.000 0.283 155 S C 0.307 174.865 174.600 -0.070 0.000 1.170 155 S CA -0.624 57.538 58.200 -0.063 0.000 1.119 155 S CB 0.883 64.039 63.200 -0.072 0.000 1.035 155 S HN 0.556 nan 8.310 nan 0.000 0.483 156 G N 2.675 111.432 108.800 -0.072 0.000 3.387 156 G HA2 0.196 4.157 3.960 0.001 0.000 0.195 156 G HA3 0.196 4.157 3.960 0.001 0.000 0.195 156 G C 0.349 175.193 174.900 -0.092 0.000 1.853 156 G CA 0.390 45.443 45.100 -0.078 0.000 0.879 156 G HN 0.629 nan 8.290 nan 0.000 0.651 157 D N -2.093 118.249 120.400 -0.097 0.000 2.470 157 D HA 0.183 4.823 4.640 0.001 0.000 0.238 157 D C 2.127 178.351 176.300 -0.126 0.000 1.054 157 D CA 1.072 55.007 54.000 -0.108 0.000 0.896 157 D CB 0.226 40.959 40.800 -0.111 0.000 1.118 157 D HN 0.361 nan 8.370 nan 0.000 0.497 158 G N 0.041 108.763 108.800 -0.130 0.000 2.662 158 G HA2 0.234 4.194 3.960 0.001 0.000 0.207 158 G HA3 0.234 4.194 3.960 0.001 0.000 0.207 158 G C 0.206 175.019 174.900 -0.145 0.000 1.154 158 G CA 0.381 45.395 45.100 -0.144 0.000 0.837 158 G HN 0.204 nan 8.290 nan 0.000 0.580 159 V N 0.131 119.956 119.914 -0.150 0.000 2.960 159 V HA 0.762 4.883 4.120 0.001 0.000 0.315 159 V C -1.124 174.833 176.094 -0.229 0.000 1.087 159 V CA -0.476 61.690 62.300 -0.223 0.000 0.982 159 V CB 2.426 34.066 31.823 -0.305 0.000 1.039 159 V HN 0.077 nan 8.190 nan 0.000 0.437 160 T N 3.830 118.199 114.554 -0.308 0.000 2.864 160 T HA 0.562 4.912 4.350 0.001 0.000 0.299 160 T C -1.162 173.383 174.700 -0.258 0.000 1.011 160 T CA -0.090 61.878 62.100 -0.219 0.000 0.975 160 T CB 0.248 69.013 68.868 -0.172 0.000 0.962 160 T HN 0.830 nan 8.240 nan 0.000 0.448 161 H N 2.043 121.077 119.070 -0.060 0.000 2.495 161 H HA 0.448 5.005 4.556 0.001 0.000 0.348 161 H C -0.087 175.210 175.328 -0.051 0.000 1.113 161 H CA -0.939 55.077 56.048 -0.053 0.000 1.195 161 H CB 1.183 30.918 29.762 -0.046 0.000 1.521 161 H HN 0.324 nan 8.280 nan 0.000 0.509 162 N N 2.435 121.190 118.700 0.092 0.000 2.444 162 N HA 0.236 4.977 4.740 0.001 0.000 0.262 162 N C -1.286 174.227 175.510 0.005 0.000 0.974 162 N CA -0.246 52.819 53.050 0.024 0.000 0.933 162 N CB 1.987 40.475 38.487 0.000 0.000 1.137 162 N HN 0.188 nan 8.380 nan 0.000 0.498 163 V N 4.774 124.680 119.914 -0.013 0.000 2.483 163 V HA 0.466 4.587 4.120 0.001 0.000 0.297 163 V C -2.245 173.824 176.094 -0.041 0.000 1.027 163 V CA -1.563 60.714 62.300 -0.038 0.000 0.855 163 V CB 2.363 34.156 31.823 -0.050 0.000 0.995 163 V HN 0.506 nan 8.190 nan 0.000 0.424 164 P HA 0.665 nan 4.420 nan 0.000 0.298 164 P C -1.193 176.095 177.300 -0.019 0.000 1.314 164 P CA -0.521 62.550 63.100 -0.049 0.000 0.854 164 P CB 1.981 33.632 31.700 -0.082 0.000 1.019 165 I N 3.425 124.006 120.570 0.019 0.000 2.586 165 I HA 0.308 4.479 4.170 0.001 0.000 0.288 165 I C -1.161 175.033 176.117 0.128 0.000 1.147 165 I CA -0.904 60.431 61.300 0.059 0.000 1.047 165 I CB 2.221 40.232 38.000 0.018 0.000 1.244 165 I HN 0.283 nan 8.210 nan 0.000 0.429 166 Y N 5.595 125.896 120.300 0.001 0.000 2.331 166 Y HA 0.358 4.909 4.550 0.001 0.000 0.334 166 Y C 0.420 176.289 175.900 -0.051 0.000 0.960 166 Y CA -0.833 57.262 58.100 -0.009 0.000 1.130 166 Y CB 1.156 39.625 38.460 0.014 0.000 1.164 166 Y HN 0.711 nan 8.280 nan 0.000 0.458 167 E N 4.686 124.560 120.200 -0.543 0.000 2.228 167 E HA -0.305 4.045 4.350 0.001 0.000 0.213 167 E C 1.050 177.330 176.600 -0.534 0.000 1.282 167 E CA 0.929 56.955 56.400 -0.623 0.000 0.707 167 E CB -1.380 27.745 29.700 -0.958 0.000 1.150 167 E HN 1.266 nan 8.360 nan 0.000 0.362 168 G N -0.975 107.638 108.800 -0.312 0.000 2.579 168 G HA2 -0.373 3.588 3.960 0.001 0.000 0.222 168 G HA3 -0.373 3.588 3.960 0.001 0.000 0.222 168 G C 0.011 174.772 174.900 -0.231 0.000 1.201 168 G CA 0.227 45.146 45.100 -0.300 0.000 0.710 168 G HN 0.247 nan 8.290 nan 0.000 0.516 169 Y N 2.069 122.314 120.300 -0.090 0.000 2.326 169 Y HA 0.690 5.241 4.550 0.001 0.000 0.333 169 Y C 1.003 176.946 175.900 0.071 0.000 1.240 169 Y CA -0.706 57.420 58.100 0.043 0.000 1.365 169 Y CB 0.606 39.124 38.460 0.096 0.000 1.289 169 Y HN 0.621 nan 8.280 nan 0.000 0.548 170 A N 2.443 125.433 122.820 0.283 0.000 2.252 170 A HA 0.740 5.061 4.320 0.001 0.000 0.305 170 A C -0.814 176.809 177.584 0.065 0.000 1.097 170 A CA -0.807 51.299 52.037 0.115 0.000 0.849 170 A CB 0.310 19.350 19.000 0.067 0.000 1.142 170 A HN 0.778 nan 8.150 nan 0.000 0.499 171 L N 1.440 122.627 121.223 -0.061 0.000 2.387 171 L HA 0.314 4.654 4.340 0.001 0.000 0.259 171 L C -1.643 175.066 176.870 -0.268 0.000 1.050 171 L CA -1.475 53.229 54.840 -0.227 0.000 0.922 171 L CB 1.455 43.263 42.059 -0.418 0.000 1.280 171 L HN 0.589 nan 8.230 nan 0.000 0.449 172 P HA -0.214 nan 4.420 nan 0.000 0.227 172 P C 1.018 178.304 177.300 -0.024 0.000 1.145 172 P CA 1.433 64.491 63.100 -0.069 0.000 0.769 172 P CB -0.152 31.530 31.700 -0.031 0.000 0.769 173 H N -1.352 117.719 119.070 0.001 0.000 2.525 173 H HA 0.359 4.916 4.556 0.001 0.000 0.275 173 H C 1.027 176.351 175.328 -0.007 0.000 0.984 173 H CA 0.531 56.578 56.048 -0.003 0.000 1.264 173 H CB 0.039 29.799 29.762 -0.003 0.000 1.432 173 H HN 0.049 nan 8.280 nan 0.000 0.549 174 A N 1.662 124.411 122.820 -0.118 0.000 2.574 174 A HA 0.320 4.641 4.320 0.001 0.000 0.283 174 A C 0.399 177.957 177.584 -0.043 0.000 1.270 174 A CA -0.518 51.508 52.037 -0.018 0.000 0.945 174 A CB -0.268 18.669 19.000 -0.106 0.000 1.127 174 A HN 0.247 nan 8.150 nan 0.000 0.522 175 I N 1.437 121.987 120.570 -0.033 0.000 2.416 175 I HA 0.206 4.377 4.170 0.001 0.000 0.288 175 I C -0.300 175.832 176.117 0.024 0.000 1.051 175 I CA 0.134 61.423 61.300 -0.018 0.000 1.375 175 I CB 1.120 39.098 38.000 -0.036 0.000 1.407 175 I HN 0.213 nan 8.210 nan 0.000 0.516 176 M N 7.232 126.854 119.600 0.037 0.000 2.125 176 M HA 0.395 4.876 4.480 0.001 0.000 0.321 176 M C -0.371 175.970 176.300 0.068 0.000 0.983 176 M CA -0.432 54.891 55.300 0.038 0.000 0.934 176 M CB 1.554 34.158 32.600 0.007 0.000 1.542 176 M HN 0.531 nan 8.290 nan 0.000 0.424 177 R N 2.744 123.278 120.500 0.056 0.000 2.598 177 R HA 0.784 5.125 4.340 0.001 0.000 0.279 177 R C -1.573 174.667 176.300 -0.099 0.000 0.984 177 R CA -0.648 55.441 56.100 -0.020 0.000 0.999 177 R CB 1.319 31.626 30.300 0.012 0.000 1.114 177 R HN 0.560 nan 8.270 nan 0.000 0.493 178 L N 3.105 124.219 121.223 -0.182 0.000 2.620 178 L HA 0.287 4.628 4.340 0.001 0.000 0.261 178 L C -1.213 175.551 176.870 -0.176 0.000 0.978 178 L CA -0.114 54.635 54.840 -0.152 0.000 0.897 178 L CB 2.042 44.015 42.059 -0.142 0.000 1.207 178 L HN 0.736 nan 8.230 nan 0.000 0.425 179 D N 4.487 124.801 120.400 -0.143 0.000 2.636 179 D HA 0.080 4.720 4.640 0.001 0.000 0.256 179 D C -0.437 175.790 176.300 -0.122 0.000 1.280 179 D CA 0.522 54.441 54.000 -0.134 0.000 0.910 179 D CB 0.099 40.838 40.800 -0.102 0.000 1.045 179 D HN 0.267 nan 8.370 nan 0.000 0.472 180 L N -0.021 121.121 121.223 -0.135 0.000 2.406 180 L HA 0.614 4.955 4.340 0.001 0.000 0.272 180 L C -0.972 175.819 176.870 -0.133 0.000 0.980 180 L CA -0.371 54.393 54.840 -0.127 0.000 0.831 180 L CB 1.744 43.724 42.059 -0.132 0.000 1.253 180 L HN -0.032 nan 8.230 nan 0.000 0.406 181 A N 3.229 125.981 122.820 -0.114 0.000 3.251 181 A HA 0.662 4.983 4.320 0.001 0.000 0.303 181 A C 0.868 178.411 177.584 -0.068 0.000 1.144 181 A CA -0.041 51.938 52.037 -0.098 0.000 0.606 181 A CB -0.459 18.473 19.000 -0.112 0.000 1.494 181 A HN 1.032 nan 8.150 nan 0.000 0.653 182 G N 0.050 108.814 108.800 -0.060 0.000 2.719 182 G HA2 -0.341 3.620 3.960 0.001 0.000 0.219 182 G HA3 -0.341 3.620 3.960 0.001 0.000 0.219 182 G C 1.526 176.399 174.900 -0.045 0.000 1.234 182 G CA 2.129 47.202 45.100 -0.045 0.000 0.788 182 G HN 0.961 nan 8.290 nan 0.000 0.619 183 R N 0.311 120.764 120.500 -0.078 0.000 2.136 183 R HA -0.174 4.167 4.340 0.001 0.000 0.242 183 R C 2.392 178.663 176.300 -0.048 0.000 1.131 183 R CA 2.387 58.439 56.100 -0.080 0.000 0.937 183 R CB -0.568 29.657 30.300 -0.125 0.000 0.863 183 R HN 0.441 nan 8.270 nan 0.000 0.435 184 D N 0.339 120.707 120.400 -0.053 0.000 2.127 184 D HA -0.245 4.396 4.640 0.001 0.000 0.190 184 D C 2.045 178.352 176.300 0.011 0.000 1.000 184 D CA 1.890 55.872 54.000 -0.031 0.000 0.839 184 D CB -0.324 40.441 40.800 -0.059 0.000 0.955 184 D HN 0.320 nan 8.370 nan 0.000 0.446 185 L N 0.793 122.020 121.223 0.006 0.000 1.989 185 L HA -0.200 4.141 4.340 0.001 0.000 0.211 185 L C 2.772 179.688 176.870 0.077 0.000 1.071 185 L CA 1.458 56.329 54.840 0.051 0.000 0.749 185 L CB -0.976 41.121 42.059 0.064 0.000 0.890 185 L HN 0.070 nan 8.230 nan 0.000 0.431 186 T N -0.759 113.816 114.554 0.036 0.000 2.597 186 T HA -0.261 4.090 4.350 0.001 0.000 0.267 186 T C 1.529 176.227 174.700 -0.002 0.000 1.053 186 T CA 1.827 63.926 62.100 -0.002 0.000 1.165 186 T CB -0.417 68.432 68.868 -0.032 0.000 0.863 186 T HN 0.371 nan 8.240 nan 0.000 0.427 187 D N -0.268 120.141 120.400 0.015 0.000 2.133 187 D HA -0.125 4.515 4.640 0.001 0.000 0.195 187 D C 1.841 178.189 176.300 0.080 0.000 0.997 187 D CA 1.278 55.296 54.000 0.031 0.000 0.840 187 D CB -0.280 40.539 40.800 0.032 0.000 0.947 187 D HN 0.437 nan 8.370 nan 0.000 0.452 188 Y N 1.509 121.799 120.300 -0.017 0.000 2.163 188 Y HA -0.192 4.359 4.550 0.001 0.000 0.288 188 Y C 2.244 178.145 175.900 0.001 0.000 1.136 188 Y CA 0.789 58.891 58.100 0.004 0.000 1.147 188 Y CB -0.682 37.786 38.460 0.013 0.000 0.987 188 Y HN -0.118 nan 8.280 nan 0.000 0.509 189 L N 0.259 121.491 121.223 0.015 0.000 2.123 189 L HA -0.344 3.997 4.340 0.001 0.000 0.217 189 L C 2.290 179.064 176.870 -0.158 0.000 1.081 189 L CA 2.205 56.981 54.840 -0.107 0.000 0.772 189 L CB -0.771 41.246 42.059 -0.069 0.000 0.890 189 L HN 0.409 nan 8.230 nan 0.000 0.437 190 M N -1.478 118.053 119.600 -0.116 0.000 2.064 190 M HA -0.237 4.243 4.480 0.001 0.000 0.260 190 M C 2.297 178.591 176.300 -0.010 0.000 1.073 190 M CA 1.990 57.257 55.300 -0.054 0.000 1.124 190 M CB -0.352 32.242 32.600 -0.010 0.000 1.326 190 M HN 0.110 nan 8.290 nan 0.000 0.410 191 K N 1.349 121.710 120.400 -0.065 0.000 2.034 191 K HA -0.207 4.113 4.320 0.001 0.000 0.214 191 K C 1.561 178.071 176.600 -0.150 0.000 1.051 191 K CA 2.060 58.299 56.287 -0.080 0.000 0.931 191 K CB -0.763 31.694 32.500 -0.072 0.000 0.715 191 K HN 0.568 nan 8.250 nan 0.000 0.446 192 I N -2.166 118.195 120.570 -0.348 0.000 2.493 192 I HA -0.148 4.023 4.170 0.001 0.000 0.254 192 I C 1.871 177.936 176.117 -0.087 0.000 1.160 192 I CA 1.141 62.261 61.300 -0.300 0.000 1.445 192 I CB -0.243 37.459 38.000 -0.497 0.000 1.086 192 I HN 0.047 nan 8.210 nan 0.000 0.433 193 L N 0.807 122.034 121.223 0.007 0.000 2.068 193 L HA -0.078 4.262 4.340 0.001 0.000 0.204 193 L C 2.766 179.780 176.870 0.241 0.000 1.076 193 L CA 1.573 56.543 54.840 0.218 0.000 0.753 193 L CB -0.752 41.515 42.059 0.348 0.000 0.910 193 L HN 0.241 nan 8.230 nan 0.000 0.439 194 T N -0.382 114.290 114.554 0.197 0.000 2.665 194 T HA -0.248 4.103 4.350 0.001 0.000 0.268 194 T C 1.640 176.355 174.700 0.026 0.000 1.035 194 T CA 1.607 63.779 62.100 0.121 0.000 1.151 194 T CB -0.276 68.650 68.868 0.097 0.000 0.862 194 T HN 0.384 nan 8.240 nan 0.000 0.438 195 E N 0.377 120.578 120.200 0.002 0.000 2.171 195 E HA -0.192 4.158 4.350 0.001 0.000 0.197 195 E C 2.423 178.996 176.600 -0.045 0.000 0.997 195 E CA 0.863 57.245 56.400 -0.029 0.000 0.810 195 E CB -0.143 29.531 29.700 -0.044 0.000 0.738 195 E HN 0.148 nan 8.360 nan 0.000 0.467 196 R N -0.311 120.173 120.500 -0.027 0.000 2.148 196 R HA -0.099 4.241 4.340 0.001 0.000 0.227 196 R C 1.439 177.601 176.300 -0.231 0.000 1.103 196 R CA 1.790 57.849 56.100 -0.068 0.000 0.983 196 R CB -0.109 30.230 30.300 0.065 0.000 0.874 196 R HN 0.287 nan 8.270 nan 0.000 0.451 197 G N -3.262 105.402 108.800 -0.227 0.000 2.705 197 G HA2 -0.206 3.755 3.960 0.001 0.000 0.193 197 G HA3 -0.206 3.755 3.960 0.001 0.000 0.193 197 G C -0.282 174.423 174.900 -0.326 0.000 1.015 197 G CA -0.114 44.797 45.100 -0.316 0.000 0.743 197 G HN 0.161 nan 8.290 nan 0.000 0.476 198 Y N 1.317 121.580 120.300 -0.062 0.000 2.321 198 Y HA 0.536 5.087 4.550 0.001 0.000 0.353 198 Y C 1.230 176.982 175.900 -0.247 0.000 1.276 198 Y CA 0.672 58.658 58.100 -0.189 0.000 1.545 198 Y CB 0.666 39.025 38.460 -0.168 0.000 1.377 198 Y HN 0.159 nan 8.280 nan 0.000 0.650 199 S N 1.053 116.576 115.700 -0.294 0.000 2.524 199 S HA 0.468 4.939 4.470 0.001 0.000 0.227 199 S C -1.719 172.664 174.600 -0.362 0.000 1.304 199 S CA -0.597 57.467 58.200 -0.228 0.000 1.185 199 S CB -0.852 62.267 63.200 -0.134 0.000 1.104 199 S HN 0.383 nan 8.310 nan 0.000 0.475 200 F N 4.561 124.551 119.950 0.065 0.000 2.291 200 F HA 0.336 4.864 4.527 0.001 0.000 0.368 200 F C 1.112 176.932 175.800 0.033 0.000 1.085 200 F CA -0.591 57.437 58.000 0.047 0.000 1.165 200 F CB 1.130 40.156 39.000 0.043 0.000 1.429 200 F HN 0.430 nan 8.300 nan 0.000 0.503 201 V N -1.375 118.628 119.914 0.148 0.000 2.939 201 V HA 0.152 4.272 4.120 0.001 0.000 0.228 201 V C 1.087 177.234 176.094 0.090 0.000 1.162 201 V CA 0.485 62.843 62.300 0.098 0.000 1.222 201 V CB -0.695 31.159 31.823 0.052 0.000 1.053 201 V HN 0.515 nan 8.190 nan 0.000 0.504 202 T N 0.084 114.683 114.554 0.075 0.000 2.848 202 T HA -0.061 4.290 4.350 0.001 0.000 0.340 202 T C 1.075 175.820 174.700 0.074 0.000 1.091 202 T CA 1.039 63.178 62.100 0.064 0.000 1.123 202 T CB -0.104 68.798 68.868 0.056 0.000 1.042 202 T HN 0.593 nan 8.240 nan 0.000 0.544 203 T N 1.297 115.884 114.554 0.055 0.000 2.977 203 T HA 0.062 4.412 4.350 0.001 0.000 0.271 203 T C 2.277 177.010 174.700 0.055 0.000 1.105 203 T CA 0.834 62.965 62.100 0.051 0.000 1.116 203 T CB -0.526 68.365 68.868 0.038 0.000 0.878 203 T HN 0.814 nan 8.240 nan 0.000 0.509 204 A N 1.900 124.758 122.820 0.062 0.000 1.874 204 A HA -0.018 4.303 4.320 0.001 0.000 0.214 204 A C 2.227 179.872 177.584 0.101 0.000 1.189 204 A CA 0.961 53.038 52.037 0.067 0.000 0.615 204 A CB -0.386 18.650 19.000 0.060 0.000 0.830 204 A HN 0.476 nan 8.150 nan 0.000 0.443 205 E N -0.672 119.619 120.200 0.151 0.000 2.204 205 E HA -0.181 4.170 4.350 0.001 0.000 0.195 205 E C 2.213 178.904 176.600 0.152 0.000 0.990 205 E CA 0.750 57.315 56.400 0.275 0.000 0.821 205 E CB -0.121 29.856 29.700 0.461 0.000 0.750 205 E HN 0.549 nan 8.360 nan 0.000 0.477 206 R N 1.025 121.578 120.500 0.089 0.000 2.073 206 R HA -0.144 4.197 4.340 0.001 0.000 0.234 206 R C 1.830 178.116 176.300 -0.024 0.000 1.134 206 R CA 1.171 57.278 56.100 0.011 0.000 0.952 206 R CB 0.108 30.425 30.300 0.028 0.000 0.850 206 R HN 0.012 nan 8.270 nan 0.000 0.433 207 E N 0.323 120.529 120.200 0.010 0.000 2.472 207 E HA -0.129 4.222 4.350 0.001 0.000 0.200 207 E C 1.744 178.339 176.600 -0.009 0.000 1.046 207 E CA 0.722 57.122 56.400 0.000 0.000 0.871 207 E CB 0.089 29.801 29.700 0.020 0.000 0.806 207 E HN 0.515 nan 8.360 nan 0.000 0.533 208 I N -0.500 120.071 120.570 0.002 0.000 2.585 208 I HA -0.131 4.040 4.170 0.001 0.000 0.254 208 I C 2.004 178.035 176.117 -0.143 0.000 1.129 208 I CA 0.285 61.600 61.300 0.025 0.000 1.455 208 I CB 0.203 38.308 38.000 0.176 0.000 1.111 208 I HN -0.121 nan 8.210 nan 0.000 0.433 209 V N 0.932 120.674 119.914 -0.286 0.000 3.041 209 V HA -0.136 3.985 4.120 0.001 0.000 0.260 209 V C 2.466 178.417 176.094 -0.238 0.000 1.105 209 V CA 1.339 63.390 62.300 -0.416 0.000 1.125 209 V CB -0.700 30.796 31.823 -0.546 0.000 0.730 209 V HN 0.362 nan 8.190 nan 0.000 0.479 210 R N 0.508 120.912 120.500 -0.161 0.000 2.075 210 R HA -0.141 4.199 4.340 0.001 0.000 0.226 210 R C 2.130 178.350 176.300 -0.134 0.000 1.114 210 R CA 1.808 57.838 56.100 -0.117 0.000 0.972 210 R CB -0.233 30.019 30.300 -0.079 0.000 0.869 210 R HN 0.632 nan 8.270 nan 0.000 0.437 211 D N 0.153 120.465 120.400 -0.147 0.000 2.097 211 D HA -0.169 4.471 4.640 0.001 0.000 0.195 211 D C 1.853 177.972 176.300 -0.302 0.000 0.989 211 D CA 1.607 55.501 54.000 -0.177 0.000 0.827 211 D CB -0.020 40.701 40.800 -0.131 0.000 0.966 211 D HN 0.264 nan 8.370 nan 0.000 0.456 212 I N 0.386 120.697 120.570 -0.433 0.000 2.087 212 I HA -0.335 3.835 4.170 0.001 0.000 0.240 212 I C 2.615 178.577 176.117 -0.258 0.000 1.054 212 I CA 1.631 62.615 61.300 -0.527 0.000 1.311 212 I CB -0.503 37.240 38.000 -0.429 0.000 1.024 212 I HN 0.138 nan 8.210 nan 0.000 0.402 213 K N 1.222 121.522 120.400 -0.166 0.000 2.000 213 K HA -0.280 4.041 4.320 0.001 0.000 0.218 213 K C 1.974 178.568 176.600 -0.011 0.000 1.053 213 K CA 2.235 58.499 56.287 -0.038 0.000 0.946 213 K CB -0.271 32.224 32.500 -0.009 0.000 0.723 213 K HN 0.311 nan 8.250 nan 0.000 0.446 214 E N 0.112 120.267 120.200 -0.076 0.000 2.136 214 E HA -0.247 4.103 4.350 0.001 0.000 0.202 214 E C 1.794 178.350 176.600 -0.073 0.000 1.019 214 E CA 1.850 58.190 56.400 -0.100 0.000 0.819 214 E CB -0.036 29.594 29.700 -0.117 0.000 0.739 214 E HN 0.425 nan 8.360 nan 0.000 0.458 215 K N -0.367 119.982 120.400 -0.085 0.000 2.353 215 K HA 0.171 4.491 4.320 0.001 0.000 0.195 215 K C 1.169 177.762 176.600 -0.012 0.000 1.031 215 K CA 0.111 56.364 56.287 -0.058 0.000 1.079 215 K CB 0.769 33.215 32.500 -0.090 0.000 0.857 215 K HN 0.068 nan 8.250 nan 0.000 0.535 216 L N 0.128 121.359 121.223 0.014 0.000 3.333 216 L HA 0.306 4.646 4.340 0.001 0.000 0.299 216 L C -0.283 176.708 176.870 0.202 0.000 1.256 216 L CA -0.442 54.444 54.840 0.077 0.000 1.037 216 L CB 0.719 42.804 42.059 0.043 0.000 1.423 216 L HN 0.004 nan 8.230 nan 0.000 0.605 217 C N 0.688 120.136 119.300 0.247 0.000 2.435 217 C HA 0.805 5.266 4.460 0.001 0.000 0.333 217 C C -0.153 175.152 174.990 0.526 0.000 1.202 217 C CA -0.512 58.731 59.018 0.375 0.000 1.830 217 C CB 1.232 29.167 27.740 0.325 0.000 2.326 217 C HN 0.459 nan 8.230 nan 0.000 0.507 218 Y N -0.838 119.589 120.300 0.211 0.000 2.840 218 Y HA 0.803 5.354 4.550 0.001 0.000 0.324 218 Y C -1.335 174.655 175.900 0.149 0.000 1.378 218 Y CA -1.678 56.541 58.100 0.197 0.000 1.077 218 Y CB 0.383 38.932 38.460 0.148 0.000 1.361 218 Y HN 0.233 nan 8.280 nan 0.000 0.459 219 V N 2.169 122.155 119.914 0.120 0.000 2.349 219 V HA 0.736 4.856 4.120 0.001 0.000 0.284 219 V C 0.261 176.370 176.094 0.024 0.000 1.014 219 V CA -0.676 61.638 62.300 0.024 0.000 0.826 219 V CB 0.450 32.374 31.823 0.168 0.000 1.009 219 V HN 1.102 nan 8.190 nan 0.000 0.431 220 A N 4.917 127.665 122.820 -0.119 0.000 2.520 220 A HA 0.351 4.672 4.320 0.001 0.000 0.235 220 A C 1.072 178.607 177.584 -0.082 0.000 1.065 220 A CA 0.010 51.971 52.037 -0.127 0.000 0.764 220 A CB 0.199 18.999 19.000 -0.333 0.000 1.002 220 A HN 0.672 nan 8.150 nan 0.000 0.502 221 L N 0.992 122.176 121.223 -0.066 0.000 2.022 221 L HA 0.074 4.414 4.340 0.001 0.000 0.204 221 L C 1.013 177.827 176.870 -0.094 0.000 1.076 221 L CA 1.671 56.464 54.840 -0.079 0.000 0.749 221 L CB -1.098 40.931 42.059 -0.051 0.000 0.903 221 L HN 0.706 nan 8.230 nan 0.000 0.439 222 D N -0.495 119.860 120.400 -0.076 0.000 2.473 222 D HA 0.040 4.681 4.640 0.001 0.000 0.226 222 D C 0.968 177.248 176.300 -0.034 0.000 1.089 222 D CA -0.360 53.608 54.000 -0.053 0.000 0.883 222 D CB 1.101 41.868 40.800 -0.055 0.000 1.029 222 D HN -0.045 nan 8.370 nan 0.000 0.517 223 F N 3.594 123.453 119.950 -0.152 0.000 2.032 223 F HA -0.244 4.284 4.527 0.001 0.000 0.297 223 F C 1.799 177.575 175.800 -0.039 0.000 1.125 223 F CA 1.855 59.789 58.000 -0.111 0.000 1.202 223 F CB 0.023 39.007 39.000 -0.026 0.000 0.958 223 F HN 0.402 nan 8.300 nan 0.000 0.491 224 E N -0.216 119.902 120.200 -0.136 0.000 2.331 224 E HA -0.217 4.133 4.350 0.001 0.000 0.199 224 E C 1.936 178.425 176.600 -0.185 0.000 1.008 224 E CA 0.615 56.861 56.400 -0.256 0.000 0.843 224 E CB -0.296 29.370 29.700 -0.055 0.000 0.761 224 E HN 0.472 nan 8.360 nan 0.000 0.507 225 N N 0.897 119.509 118.700 -0.146 0.000 2.124 225 N HA -0.143 4.597 4.740 0.001 0.000 0.188 225 N C 1.730 177.148 175.510 -0.153 0.000 1.045 225 N CA 0.940 53.921 53.050 -0.116 0.000 0.846 225 N CB 0.014 38.447 38.487 -0.090 0.000 1.020 225 N HN 0.038 nan 8.380 nan 0.000 0.432 226 E N 0.250 120.303 120.200 -0.245 0.000 2.209 226 E HA -0.085 4.266 4.350 0.001 0.000 0.196 226 E C 1.909 178.375 176.600 -0.223 0.000 0.993 226 E CA 0.866 57.056 56.400 -0.350 0.000 0.819 226 E CB 0.004 29.252 29.700 -0.753 0.000 0.745 226 E HN 0.223 nan 8.360 nan 0.000 0.477 227 M N -0.477 118.986 119.600 -0.228 0.000 2.099 227 M HA -0.033 4.447 4.480 0.001 0.000 0.262 227 M C 2.231 178.518 176.300 -0.022 0.000 1.067 227 M CA 1.646 56.923 55.300 -0.038 0.000 1.124 227 M CB -0.998 31.294 32.600 -0.514 0.000 1.353 227 M HN 0.242 nan 8.290 nan 0.000 0.410 228 A N -0.749 122.022 122.820 -0.082 0.000 1.898 228 A HA -0.120 4.200 4.320 0.001 0.000 0.216 228 A C 2.142 179.719 177.584 -0.011 0.000 1.181 228 A CA 2.142 54.153 52.037 -0.043 0.000 0.620 228 A CB -1.049 17.919 19.000 -0.052 0.000 0.819 228 A HN 0.522 nan 8.150 nan 0.000 0.442 229 T N 0.070 114.616 114.554 -0.013 0.000 2.995 229 T HA 0.153 4.504 4.350 0.001 0.000 0.269 229 T C 2.049 176.779 174.700 0.050 0.000 1.091 229 T CA 1.026 63.131 62.100 0.007 0.000 1.128 229 T CB -0.198 68.662 68.868 -0.012 0.000 0.891 229 T HN 0.549 nan 8.240 nan 0.000 0.492 230 A N 1.215 124.094 122.820 0.099 0.000 1.968 230 A HA 0.391 4.712 4.320 0.001 0.000 0.217 230 A C 2.392 180.037 177.584 0.102 0.000 1.169 230 A CA 1.331 53.468 52.037 0.166 0.000 0.638 230 A CB -0.571 18.633 19.000 0.340 0.000 0.812 230 A HN 0.488 nan 8.150 nan 0.000 0.446 231 A N -0.347 122.512 122.820 0.066 0.000 2.267 231 A HA 0.259 4.580 4.320 0.001 0.000 0.213 231 A C 2.153 179.753 177.584 0.027 0.000 1.192 231 A CA 1.223 53.284 52.037 0.039 0.000 0.851 231 A CB -0.339 18.675 19.000 0.023 0.000 0.881 231 A HN 0.727 nan 8.150 nan 0.000 0.494 232 S N -0.222 115.493 115.700 0.025 0.000 2.441 232 S HA 0.121 4.592 4.470 0.001 0.000 0.224 232 S C 0.825 175.436 174.600 0.019 0.000 1.043 232 S CA 0.670 58.879 58.200 0.016 0.000 0.948 232 S CB -0.374 62.831 63.200 0.009 0.000 0.810 232 S HN 0.813 nan 8.310 nan 0.000 0.504 233 S N 1.128 116.844 115.700 0.027 0.000 2.547 233 S HA 0.549 5.019 4.470 0.001 0.000 0.281 233 S C 0.285 174.909 174.600 0.040 0.000 1.118 233 S CA -0.172 58.044 58.200 0.027 0.000 0.947 233 S CB 1.764 64.977 63.200 0.021 0.000 1.053 233 S HN 0.395 nan 8.310 nan 0.000 0.482 234 S N 1.141 116.864 115.700 0.038 0.000 2.660 234 S HA -0.075 4.395 4.470 0.001 0.000 0.228 234 S C 1.718 176.349 174.600 0.051 0.000 0.966 234 S CA 0.419 58.648 58.200 0.048 0.000 0.940 234 S CB -1.002 62.224 63.200 0.042 0.000 0.773 234 S HN 1.103 nan 8.310 nan 0.000 0.535 235 S N 1.943 117.669 115.700 0.043 0.000 2.440 235 S HA -0.025 4.445 4.470 0.001 0.000 0.240 235 S C 1.312 175.940 174.600 0.047 0.000 1.014 235 S CA 0.858 59.080 58.200 0.037 0.000 0.980 235 S CB -0.727 62.488 63.200 0.026 0.000 0.775 235 S HN 0.630 nan 8.310 nan 0.000 0.499 236 L N 1.026 122.295 121.223 0.076 0.000 2.741 236 L HA 0.303 4.644 4.340 0.001 0.000 0.237 236 L C 0.423 177.367 176.870 0.125 0.000 1.178 236 L CA -0.224 54.678 54.840 0.104 0.000 0.973 236 L CB -0.044 42.118 42.059 0.171 0.000 1.255 236 L HN 0.233 nan 8.230 nan 0.000 0.498 237 E N 1.055 121.313 120.200 0.097 0.000 2.376 237 E HA 0.391 4.742 4.350 0.001 0.000 0.254 237 E C -0.245 176.404 176.600 0.082 0.000 1.213 237 E CA -0.114 56.345 56.400 0.098 0.000 0.945 237 E CB 1.292 31.042 29.700 0.083 0.000 1.057 237 E HN -0.107 nan 8.360 nan 0.000 0.479 238 K N -0.324 120.128 120.400 0.087 0.000 2.578 238 K HA 0.457 4.778 4.320 0.001 0.000 0.287 238 K C -1.176 175.476 176.600 0.087 0.000 1.010 238 K CA -0.674 55.660 56.287 0.077 0.000 0.889 238 K CB 2.042 34.589 32.500 0.078 0.000 1.514 238 K HN 0.405 nan 8.250 nan 0.000 0.424 239 S N 0.425 116.179 115.700 0.090 0.000 2.548 239 S HA 0.557 5.028 4.470 0.001 0.000 0.286 239 S C -1.727 172.964 174.600 0.151 0.000 1.098 239 S CA -0.695 57.563 58.200 0.097 0.000 0.930 239 S CB 1.483 64.722 63.200 0.065 0.000 1.070 239 S HN 0.492 nan 8.310 nan 0.000 0.480 240 Y N 1.939 122.233 120.300 -0.010 0.000 2.409 240 Y HA 0.502 5.053 4.550 0.001 0.000 0.343 240 Y C -0.515 175.378 175.900 -0.012 0.000 0.973 240 Y CA -1.103 56.989 58.100 -0.012 0.000 1.064 240 Y CB 1.256 39.703 38.460 -0.021 0.000 1.207 240 Y HN 0.756 nan 8.280 nan 0.000 0.452 241 E N 6.952 126.737 120.200 -0.691 0.000 2.109 241 E HA 0.392 4.743 4.350 0.001 0.000 0.278 241 E C -1.012 175.031 176.600 -0.927 0.000 0.954 241 E CA -0.445 55.594 56.400 -0.601 0.000 0.779 241 E CB 0.719 30.255 29.700 -0.274 0.000 1.093 241 E HN 0.810 nan 8.360 nan 0.000 0.401 242 L N 5.044 125.912 121.223 -0.592 0.000 2.482 242 L HA 0.194 4.535 4.340 0.001 0.000 0.242 242 L C -1.439 175.322 176.870 -0.182 0.000 1.210 242 L CA -1.701 52.927 54.840 -0.353 0.000 0.819 242 L CB -0.063 41.910 42.059 -0.142 0.000 1.203 242 L HN 0.539 nan 8.230 nan 0.000 0.495 243 P HA -0.144 nan 4.420 nan 0.000 0.219 243 P C 0.087 177.365 177.300 -0.037 0.000 1.146 243 P CA 1.162 64.243 63.100 -0.033 0.000 0.808 243 P CB 0.029 31.732 31.700 0.004 0.000 0.779 244 D N -2.025 118.350 120.400 -0.042 0.000 2.587 244 D HA 0.174 4.815 4.640 0.001 0.000 0.233 244 D C 1.189 177.462 176.300 -0.044 0.000 1.213 244 D CA 0.032 54.011 54.000 -0.034 0.000 0.827 244 D CB -0.666 40.119 40.800 -0.024 0.000 1.006 244 D HN 0.162 nan 8.370 nan 0.000 0.490 245 G N 0.955 109.719 108.800 -0.061 0.000 2.189 245 G HA2 -0.356 3.604 3.960 0.001 0.000 0.267 245 G HA3 -0.356 3.604 3.960 0.001 0.000 0.267 245 G C 0.187 175.046 174.900 -0.069 0.000 0.975 245 G CA 0.356 45.420 45.100 -0.061 0.000 0.644 245 G HN 0.562 nan 8.290 nan 0.000 0.537 246 Q N 0.249 120.002 119.800 -0.079 0.000 2.286 246 Q HA 0.551 4.892 4.340 0.001 0.000 0.257 246 Q C -0.281 175.652 176.000 -0.111 0.000 0.941 246 Q CA -0.470 55.290 55.803 -0.072 0.000 0.912 246 Q CB 1.207 29.912 28.738 -0.055 0.000 1.192 246 Q HN 0.188 nan 8.270 nan 0.000 0.410 247 V N 6.179 126.048 119.914 -0.075 0.000 2.547 247 V HA 0.484 4.604 4.120 0.001 0.000 0.299 247 V C 0.138 176.204 176.094 -0.047 0.000 1.040 247 V CA -0.551 61.699 62.300 -0.084 0.000 0.913 247 V CB 1.477 33.274 31.823 -0.043 0.000 0.992 247 V HN 0.790 nan 8.190 nan 0.000 0.449 248 I N 1.496 122.016 120.570 -0.083 0.000 3.067 248 I HA 0.864 5.035 4.170 0.001 0.000 0.312 248 I C -0.596 175.498 176.117 -0.038 0.000 1.073 248 I CA -0.383 60.819 61.300 -0.163 0.000 1.016 248 I CB 2.892 40.627 38.000 -0.442 0.000 1.227 248 I HN 0.511 nan 8.210 nan 0.000 0.456 249 T N 4.558 119.110 114.554 -0.004 0.000 2.949 249 T HA 0.406 4.757 4.350 0.001 0.000 0.300 249 T C -0.560 174.211 174.700 0.118 0.000 0.988 249 T CA -0.197 61.959 62.100 0.093 0.000 0.993 249 T CB 1.273 70.222 68.868 0.136 0.000 0.984 249 T HN 0.631 nan 8.240 nan 0.000 0.442 250 I N 3.462 124.089 120.570 0.095 0.000 2.337 250 I HA 0.542 4.713 4.170 0.001 0.000 0.291 250 I C 0.974 177.156 176.117 0.109 0.000 1.046 250 I CA 0.103 61.461 61.300 0.098 0.000 1.324 250 I CB 0.384 38.425 38.000 0.068 0.000 1.409 250 I HN 0.744 nan 8.210 nan 0.000 0.494 251 G N 5.196 114.057 108.800 0.101 0.000 3.056 251 G HA2 -0.125 3.836 3.960 0.001 0.000 0.175 251 G HA3 -0.125 3.836 3.960 0.001 0.000 0.175 251 G C 0.690 175.623 174.900 0.055 0.000 1.894 251 G CA 0.465 45.617 45.100 0.086 0.000 0.910 251 G HN 0.759 nan 8.290 nan 0.000 0.462 252 N N 0.425 119.099 118.700 -0.043 0.000 2.467 252 N HA 0.058 4.799 4.740 0.001 0.000 0.184 252 N C 1.355 176.566 175.510 -0.498 0.000 1.106 252 N CA 0.850 53.713 53.050 -0.311 0.000 0.892 252 N CB 0.052 38.327 38.487 -0.354 0.000 0.969 252 N HN 0.329 nan 8.380 nan 0.000 0.454 253 E N 0.957 121.040 120.200 -0.194 0.000 2.273 253 E HA -0.114 4.236 4.350 0.001 0.000 0.198 253 E C 1.622 178.139 176.600 -0.138 0.000 1.002 253 E CA 0.719 57.033 56.400 -0.143 0.000 0.828 253 E CB -0.153 29.520 29.700 -0.045 0.000 0.747 253 E HN 0.444 nan 8.360 nan 0.000 0.491 254 R N -0.667 119.785 120.500 -0.080 0.000 2.105 254 R HA -0.144 4.197 4.340 0.001 0.000 0.239 254 R C 1.511 177.780 176.300 -0.051 0.000 1.135 254 R CA 1.735 57.887 56.100 0.086 0.000 0.967 254 R CB -0.230 30.328 30.300 0.429 0.000 0.861 254 R HN 0.408 nan 8.270 nan 0.000 0.442 255 F N -3.042 116.801 119.950 -0.179 0.000 2.706 255 F HA 0.407 4.935 4.527 0.001 0.000 0.313 255 F C 1.586 177.336 175.800 -0.083 0.000 1.096 255 F CA -0.685 57.103 58.000 -0.352 0.000 1.219 255 F CB 0.060 38.697 39.000 -0.605 0.000 1.051 255 F HN -0.335 nan 8.300 nan 0.000 0.568 256 R N -0.244 120.071 120.500 -0.309 0.000 2.200 256 R HA 0.005 4.346 4.340 0.001 0.000 0.208 256 R C 2.094 178.482 176.300 0.146 0.000 1.033 256 R CA 1.002 57.117 56.100 0.025 0.000 1.000 256 R CB -0.455 29.865 30.300 0.034 0.000 0.906 256 R HN 0.588 nan 8.270 nan 0.000 0.462 257 C N 0.857 120.173 119.300 0.028 0.000 2.518 257 C HA 0.152 4.613 4.460 0.001 0.000 0.279 257 C C -0.708 174.187 174.990 -0.158 0.000 1.279 257 C CA 0.102 59.173 59.018 0.088 0.000 1.703 257 C CB -0.550 27.199 27.740 0.016 0.000 2.072 257 C HN 0.284 nan 8.230 nan 0.000 0.487 258 P HA -0.023 nan 4.420 nan 0.000 0.236 258 P C 1.030 178.068 177.300 -0.437 0.000 1.177 258 P CA 1.226 63.917 63.100 -0.681 0.000 0.773 258 P CB -0.219 30.753 31.700 -1.213 0.000 0.878 259 E N 0.671 120.652 120.200 -0.365 0.000 2.204 259 E HA -0.123 4.228 4.350 0.001 0.000 0.195 259 E C 1.705 177.933 176.600 -0.619 0.000 0.990 259 E CA 1.523 57.653 56.400 -0.450 0.000 0.821 259 E CB -1.275 28.022 29.700 -0.671 0.000 0.750 259 E HN 0.074 nan 8.360 nan 0.000 0.477 260 T N 1.020 115.182 114.554 -0.654 0.000 2.684 260 T HA -0.160 4.191 4.350 0.001 0.000 0.267 260 T C 1.766 176.219 174.700 -0.412 0.000 1.036 260 T CA 1.517 63.250 62.100 -0.612 0.000 1.148 260 T CB -0.324 68.246 68.868 -0.497 0.000 0.863 260 T HN 0.192 nan 8.240 nan 0.000 0.436 261 L N -0.337 120.643 121.223 -0.404 0.000 2.089 261 L HA -0.143 4.197 4.340 0.001 0.000 0.213 261 L C 2.104 178.720 176.870 -0.423 0.000 1.079 261 L CA 1.492 56.072 54.840 -0.434 0.000 0.758 261 L CB -0.643 41.085 42.059 -0.552 0.000 0.891 261 L HN 0.264 nan 8.230 nan 0.000 0.433 262 F N -1.123 118.714 119.950 -0.187 0.000 2.754 262 F HA 0.076 4.604 4.527 0.001 0.000 0.297 262 F C 1.276 177.016 175.800 -0.099 0.000 1.122 262 F CA 0.349 58.316 58.000 -0.055 0.000 1.400 262 F CB 0.136 39.053 39.000 -0.139 0.000 1.117 262 F HN 0.047 nan 8.300 nan 0.000 0.587 263 Q N 0.010 119.732 119.800 -0.130 0.000 3.230 263 Q HA 0.183 4.524 4.340 0.001 0.000 0.303 263 Q C -2.101 173.815 176.000 -0.139 0.000 0.884 263 Q CA -1.326 54.388 55.803 -0.148 0.000 0.859 263 Q CB 1.128 29.672 28.738 -0.323 0.000 1.432 263 Q HN 0.059 nan 8.270 nan 0.000 0.403 264 P HA -0.205 nan 4.420 nan 0.000 0.224 264 P C 1.189 178.482 177.300 -0.011 0.000 1.142 264 P CA 1.406 64.456 63.100 -0.082 0.000 0.778 264 P CB 0.193 31.848 31.700 -0.075 0.000 0.764 265 S N -2.454 113.282 115.700 0.059 0.000 2.469 265 S HA -0.147 4.324 4.470 0.001 0.000 0.238 265 S C 1.596 176.279 174.600 0.138 0.000 0.998 265 S CA 0.746 59.002 58.200 0.092 0.000 0.957 265 S CB -1.343 61.922 63.200 0.109 0.000 0.764 265 S HN 0.014 nan 8.310 nan 0.000 0.514 266 F N 2.523 122.379 119.950 -0.157 0.000 2.075 266 F HA 0.088 4.615 4.527 0.001 0.000 0.297 266 F C 2.074 177.738 175.800 -0.226 0.000 1.113 266 F CA 0.803 58.671 58.000 -0.220 0.000 1.218 266 F CB -0.529 38.210 39.000 -0.434 0.000 0.984 266 F HN 0.309 nan 8.300 nan 0.000 0.472 267 I N -1.601 118.933 120.570 -0.060 0.000 3.812 267 I HA 0.380 4.551 4.170 0.001 0.000 0.320 267 I C 0.824 176.930 176.117 -0.018 0.000 1.276 267 I CA 0.596 61.858 61.300 -0.065 0.000 1.164 267 I CB -0.583 37.350 38.000 -0.112 0.000 1.009 267 I HN 0.211 nan 8.210 nan 0.000 0.431 268 G N 2.726 111.521 108.800 -0.008 0.000 2.643 268 G HA2 -0.193 3.768 3.960 0.001 0.000 0.280 268 G HA3 -0.193 3.768 3.960 0.001 0.000 0.280 268 G C -0.454 174.437 174.900 -0.014 0.000 1.120 268 G CA -0.091 45.006 45.100 -0.005 0.000 1.165 268 G HN 0.402 nan 8.290 nan 0.000 0.540 269 M N 0.153 119.743 119.600 -0.017 0.000 2.151 269 M HA 0.264 4.744 4.480 0.001 0.000 0.290 269 M C 0.885 177.174 176.300 -0.018 0.000 0.965 269 M CA -0.587 54.698 55.300 -0.026 0.000 0.930 269 M CB 1.639 34.210 32.600 -0.047 0.000 1.560 269 M HN 0.297 nan 8.290 nan 0.000 0.438 270 E N 0.634 120.826 120.200 -0.014 0.000 2.515 270 E HA -0.025 4.325 4.350 0.001 0.000 0.201 270 E C 0.587 177.179 176.600 -0.015 0.000 1.071 270 E CA 0.121 56.516 56.400 -0.008 0.000 0.880 270 E CB 0.313 30.009 29.700 -0.006 0.000 0.828 270 E HN 0.470 nan 8.360 nan 0.000 0.540 271 S N 0.361 116.045 115.700 -0.027 0.000 2.585 271 S HA 0.341 4.812 4.470 0.001 0.000 0.273 271 S C 0.004 174.578 174.600 -0.043 0.000 1.339 271 S CA -0.546 57.631 58.200 -0.039 0.000 1.028 271 S CB 0.748 63.914 63.200 -0.055 0.000 0.906 271 S HN 0.238 nan 8.310 nan 0.000 0.528 272 A N 2.914 125.702 122.820 -0.054 0.000 2.371 272 A HA 0.582 4.903 4.320 0.001 0.000 0.257 272 A C 0.819 178.323 177.584 -0.133 0.000 1.089 272 A CA -0.084 51.908 52.037 -0.075 0.000 0.794 272 A CB -0.227 18.727 19.000 -0.077 0.000 1.029 272 A HN 1.084 nan 8.150 nan 0.000 0.488 273 G N 1.032 109.736 108.800 -0.160 0.000 2.305 273 G HA2 0.324 4.285 3.960 0.001 0.000 0.243 273 G HA3 0.324 4.285 3.960 0.001 0.000 0.243 273 G C 1.080 175.724 174.900 -0.426 0.000 1.288 273 G CA 0.194 45.182 45.100 -0.186 0.000 0.901 273 G HN 1.158 nan 8.290 nan 0.000 0.516 274 I N 0.860 121.293 120.570 -0.228 0.000 2.182 274 I HA -0.388 3.782 4.170 0.001 0.000 0.248 274 I C 2.485 178.527 176.117 -0.124 0.000 1.073 274 I CA 2.271 63.453 61.300 -0.196 0.000 1.335 274 I CB -0.899 36.947 38.000 -0.256 0.000 1.031 274 I HN 0.761 nan 8.210 nan 0.000 0.420 275 H N 1.421 120.609 119.070 0.196 0.000 2.321 275 H HA -0.198 4.359 4.556 0.001 0.000 0.295 275 H C 1.777 177.197 175.328 0.153 0.000 1.102 275 H CA 2.167 58.364 56.048 0.249 0.000 1.266 275 H CB -1.019 28.917 29.762 0.290 0.000 1.363 275 H HN 0.567 nan 8.280 nan 0.000 0.492 276 E N 0.509 120.274 120.200 -0.725 0.000 2.015 276 E HA -0.122 4.228 4.350 0.001 0.000 0.191 276 E C 2.559 179.111 176.600 -0.079 0.000 0.991 276 E CA 2.000 58.236 56.400 -0.275 0.000 0.802 276 E CB -0.060 29.433 29.700 -0.346 0.000 0.759 276 E HN 0.727 nan 8.360 nan 0.000 0.447 277 T N -1.274 113.190 114.554 -0.149 0.000 2.918 277 T HA -0.168 4.182 4.350 0.001 0.000 0.271 277 T C 1.825 176.515 174.700 -0.016 0.000 1.104 277 T CA 1.705 63.767 62.100 -0.063 0.000 1.114 277 T CB -0.448 68.368 68.868 -0.086 0.000 0.855 277 T HN -0.006 nan 8.240 nan 0.000 0.518 278 T N 0.070 114.628 114.554 0.007 0.000 2.894 278 T HA 0.102 4.452 4.350 0.001 0.000 0.258 278 T C 1.358 176.090 174.700 0.053 0.000 1.043 278 T CA 0.814 62.933 62.100 0.031 0.000 1.141 278 T CB -0.452 68.455 68.868 0.065 0.000 0.873 278 T HN 0.557 nan 8.240 nan 0.000 0.449 279 Y N 2.591 122.885 120.300 -0.010 0.000 2.114 279 Y HA -0.157 4.394 4.550 0.001 0.000 0.284 279 Y C 2.068 177.953 175.900 -0.026 0.000 1.143 279 Y CA 1.546 59.651 58.100 0.008 0.000 1.135 279 Y CB -0.730 37.778 38.460 0.080 0.000 0.980 279 Y HN 0.217 nan 8.280 nan 0.000 0.499 280 N N -0.790 118.038 118.700 0.214 0.000 2.242 280 N HA -0.281 4.460 4.740 0.001 0.000 0.191 280 N C 1.963 177.459 175.510 -0.022 0.000 1.005 280 N CA 1.313 54.426 53.050 0.104 0.000 0.877 280 N CB -0.288 38.251 38.487 0.086 0.000 0.983 280 N HN 0.320 nan 8.380 nan 0.000 0.439 281 S N 0.678 116.346 115.700 -0.053 0.000 2.356 281 S HA 0.109 4.580 4.470 0.001 0.000 0.219 281 S C 1.774 176.284 174.600 -0.150 0.000 1.036 281 S CA 0.196 58.350 58.200 -0.076 0.000 0.965 281 S CB -0.080 63.084 63.200 -0.060 0.000 0.864 281 S HN 0.187 nan 8.310 nan 0.000 0.471 282 I N 1.938 122.353 120.570 -0.259 0.000 2.502 282 I HA -0.191 3.979 4.170 0.001 0.000 0.258 282 I C 1.959 177.859 176.117 -0.362 0.000 1.172 282 I CA 0.796 61.856 61.300 -0.400 0.000 1.430 282 I CB -0.292 37.236 38.000 -0.787 0.000 1.086 282 I HN 0.370 nan 8.210 nan 0.000 0.440 283 M N 0.015 119.418 119.600 -0.328 0.000 2.334 283 M HA -0.042 4.439 4.480 0.001 0.000 0.266 283 M C 1.816 178.052 176.300 -0.106 0.000 1.082 283 M CA 1.265 56.419 55.300 -0.243 0.000 1.141 283 M CB -0.882 31.549 32.600 -0.283 0.000 1.380 283 M HN 0.059 nan 8.290 nan 0.000 0.440 284 K N -0.150 120.215 120.400 -0.058 0.000 2.643 284 K HA 0.025 4.345 4.320 0.001 0.000 0.193 284 K C -0.063 176.588 176.600 0.086 0.000 1.027 284 K CA -0.107 56.194 56.287 0.024 0.000 1.033 284 K CB -0.280 32.276 32.500 0.093 0.000 0.827 284 K HN 0.283 nan 8.250 nan 0.000 0.500 285 C N 0.512 119.822 119.300 0.016 0.000 2.486 285 C HA 0.183 4.644 4.460 0.001 0.000 0.348 285 C C 0.243 175.226 174.990 -0.010 0.000 1.203 285 C CA -1.581 57.460 59.018 0.038 0.000 1.911 285 C CB 1.265 28.986 27.740 -0.031 0.000 2.340 285 C HN 0.436 nan 8.230 nan 0.000 0.511 286 D N 1.121 121.513 120.400 -0.013 0.000 2.586 286 D HA -0.078 4.563 4.640 0.001 0.000 0.234 286 D C 1.066 177.334 176.300 -0.053 0.000 1.132 286 D CA 0.310 54.284 54.000 -0.044 0.000 0.860 286 D CB 0.414 41.167 40.800 -0.079 0.000 1.159 286 D HN 0.631 nan 8.370 nan 0.000 0.490 287 I N 3.331 123.880 120.570 -0.036 0.000 2.145 287 I HA -0.323 3.847 4.170 0.001 0.000 0.244 287 I C 1.074 177.179 176.117 -0.020 0.000 1.075 287 I CA 1.562 62.849 61.300 -0.021 0.000 1.332 287 I CB 0.105 38.098 38.000 -0.011 0.000 1.033 287 I HN 0.386 nan 8.210 nan 0.000 0.410 288 D N 0.713 121.091 120.400 -0.036 0.000 2.350 288 D HA -0.108 4.533 4.640 0.001 0.000 0.216 288 D C 1.944 178.216 176.300 -0.047 0.000 0.968 288 D CA 1.708 55.688 54.000 -0.034 0.000 0.894 288 D CB 0.070 40.847 40.800 -0.038 0.000 0.909 288 D HN 0.698 nan 8.370 nan 0.000 0.520 289 I N -2.166 118.354 120.570 -0.083 0.000 3.172 289 I HA 0.085 4.256 4.170 0.001 0.000 0.278 289 I C 2.053 178.149 176.117 -0.035 0.000 1.174 289 I CA -0.141 61.101 61.300 -0.097 0.000 1.445 289 I CB -0.008 37.840 38.000 -0.253 0.000 1.175 289 I HN -0.327 nan 8.210 nan 0.000 0.447 290 R N 2.078 122.555 120.500 -0.038 0.000 2.208 290 R HA -0.293 4.048 4.340 0.001 0.000 0.262 290 R C 2.236 178.596 176.300 0.099 0.000 1.166 290 R CA 2.442 58.520 56.100 -0.036 0.000 0.987 290 R CB -0.860 29.420 30.300 -0.034 0.000 0.887 290 R HN 0.494 nan 8.270 nan 0.000 0.459 291 K N 0.890 121.371 120.400 0.135 0.000 2.052 291 K HA -0.250 4.071 4.320 0.001 0.000 0.215 291 K C 1.411 178.091 176.600 0.134 0.000 1.053 291 K CA 2.318 58.695 56.287 0.151 0.000 0.934 291 K CB -0.118 32.426 32.500 0.074 0.000 0.717 291 K HN 0.276 nan 8.250 nan 0.000 0.450 292 D N 0.503 120.953 120.400 0.085 0.000 2.123 292 D HA -0.139 4.501 4.640 0.001 0.000 0.200 292 D C 2.166 178.512 176.300 0.077 0.000 0.976 292 D CA 1.079 55.125 54.000 0.076 0.000 0.831 292 D CB -0.084 40.759 40.800 0.070 0.000 0.974 292 D HN 0.282 nan 8.370 nan 0.000 0.469 293 L N 0.152 121.405 121.223 0.051 0.000 1.961 293 L HA -0.226 4.115 4.340 0.001 0.000 0.210 293 L C 2.610 179.508 176.870 0.047 0.000 1.072 293 L CA 1.253 56.097 54.840 0.007 0.000 0.749 293 L CB -0.894 41.109 42.059 -0.093 0.000 0.889 293 L HN -0.010 nan 8.230 nan 0.000 0.432 294 Y N 0.298 120.603 120.300 0.009 0.000 2.172 294 Y HA -0.367 4.183 4.550 0.001 0.000 0.280 294 Y C 2.544 178.461 175.900 0.029 0.000 1.209 294 Y CA 1.658 59.770 58.100 0.019 0.000 1.171 294 Y CB -0.631 37.838 38.460 0.015 0.000 0.965 294 Y HN 0.227 nan 8.280 nan 0.000 0.520 295 A N -0.672 122.263 122.820 0.191 0.000 1.984 295 A HA -0.012 4.309 4.320 0.001 0.000 0.214 295 A C 1.166 178.801 177.584 0.086 0.000 1.173 295 A CA 0.817 52.925 52.037 0.118 0.000 0.673 295 A CB -0.199 18.854 19.000 0.088 0.000 0.830 295 A HN 0.374 nan 8.150 nan 0.000 0.453 296 N N 1.415 120.160 118.700 0.074 0.000 2.714 296 N HA 0.071 4.812 4.740 0.001 0.000 0.298 296 N C -0.758 174.779 175.510 0.045 0.000 1.298 296 N CA -0.144 52.939 53.050 0.054 0.000 1.007 296 N CB -0.306 38.209 38.487 0.047 0.000 1.318 296 N HN 0.349 nan 8.380 nan 0.000 0.516 297 N N 0.400 119.133 118.700 0.055 0.000 2.405 297 N HA 0.122 4.863 4.740 0.001 0.000 0.260 297 N C -1.061 174.474 175.510 0.043 0.000 1.152 297 N CA -0.010 53.068 53.050 0.047 0.000 0.948 297 N CB 0.651 39.180 38.487 0.070 0.000 1.111 297 N HN -0.098 nan 8.380 nan 0.000 0.485 298 V N 4.854 124.785 119.914 0.030 0.000 2.495 298 V HA 0.410 4.530 4.120 0.001 0.000 0.298 298 V C 0.104 176.210 176.094 0.019 0.000 1.031 298 V CA -0.639 61.676 62.300 0.026 0.000 0.871 298 V CB 1.537 33.373 31.823 0.022 0.000 0.988 298 V HN 0.651 nan 8.190 nan 0.000 0.432 299 M N 4.231 123.843 119.600 0.020 0.000 2.363 299 M HA 0.629 5.110 4.480 0.001 0.000 0.343 299 M C -0.066 176.233 176.300 -0.002 0.000 1.165 299 M CA -0.037 55.269 55.300 0.010 0.000 1.046 299 M CB 2.042 34.651 32.600 0.016 0.000 1.648 299 M HN 0.822 nan 8.290 nan 0.000 0.452 300 S N 1.472 117.165 115.700 -0.011 0.000 2.651 300 S HA 0.994 5.464 4.470 0.001 0.000 0.279 300 S C -0.413 174.164 174.600 -0.038 0.000 1.148 300 S CA -0.216 57.972 58.200 -0.020 0.000 0.837 300 S CB 2.001 65.197 63.200 -0.007 0.000 1.138 300 S HN 1.348 nan 8.310 nan 0.000 0.478 301 G N -0.326 108.442 108.800 -0.054 0.000 2.907 301 G HA2 0.322 4.282 3.960 0.001 0.000 0.686 301 G HA3 0.322 4.282 3.960 0.001 0.000 0.686 301 G C 0.774 175.601 174.900 -0.122 0.000 1.115 301 G CA -0.098 44.957 45.100 -0.075 0.000 0.760 301 G HN 1.818 nan 8.290 nan 0.000 0.620 302 G N 0.189 108.900 108.800 -0.148 0.000 2.550 302 G HA2 -0.115 3.845 3.960 0.001 0.000 0.222 302 G HA3 -0.115 3.845 3.960 0.001 0.000 0.222 302 G C 1.690 176.451 174.900 -0.231 0.000 1.113 302 G CA 2.280 47.263 45.100 -0.196 0.000 0.748 302 G HN 1.385 nan 8.290 nan 0.000 0.585 303 T N 0.473 114.916 114.554 -0.185 0.000 3.113 303 T HA 0.048 4.398 4.350 0.001 0.000 0.256 303 T C 2.149 176.761 174.700 -0.147 0.000 1.131 303 T CA 1.365 63.345 62.100 -0.200 0.000 1.074 303 T CB -0.092 68.736 68.868 -0.066 0.000 0.944 303 T HN 0.522 nan 8.240 nan 0.000 0.516 304 T N -0.689 113.794 114.554 -0.118 0.000 3.223 304 T HA 0.294 4.645 4.350 0.001 0.000 0.259 304 T C 1.469 176.129 174.700 -0.067 0.000 1.015 304 T CA -0.277 61.797 62.100 -0.044 0.000 0.908 304 T CB -0.178 68.672 68.868 -0.030 0.000 1.054 304 T HN 0.053 nan 8.240 nan 0.000 0.567 305 M N 0.349 119.834 119.600 -0.192 0.000 2.514 305 M HA 0.255 4.736 4.480 0.001 0.000 0.258 305 M C -0.287 175.939 176.300 -0.125 0.000 1.119 305 M CA -0.075 55.119 55.300 -0.178 0.000 1.111 305 M CB -0.738 31.713 32.600 -0.248 0.000 1.390 305 M HN 0.302 nan 8.290 nan 0.000 0.475 306 Y N 1.891 122.191 120.300 -0.001 0.000 2.881 306 Y HA -0.021 4.530 4.550 0.001 0.000 0.335 306 Y C -1.821 174.123 175.900 0.072 0.000 1.263 306 Y CA -1.354 56.770 58.100 0.040 0.000 1.572 306 Y CB -0.906 37.574 38.460 0.033 0.000 1.237 306 Y HN 0.076 nan 8.280 nan 0.000 0.568 307 P HA 0.188 nan 4.420 nan 0.000 0.276 307 P C 0.557 177.995 177.300 0.231 0.000 1.235 307 P CA 0.964 64.180 63.100 0.192 0.000 0.772 307 P CB 0.921 32.716 31.700 0.159 0.000 0.871 308 G N 3.061 111.963 108.800 0.169 0.000 2.141 308 G HA2 -0.273 3.688 3.960 0.001 0.000 0.231 308 G HA3 -0.273 3.688 3.960 0.001 0.000 0.231 308 G C 0.657 175.655 174.900 0.163 0.000 0.984 308 G CA 0.133 45.328 45.100 0.157 0.000 0.660 308 G HN 0.580 nan 8.290 nan 0.000 0.525 309 I N -0.117 120.566 120.570 0.188 0.000 2.584 309 I HA 0.322 4.493 4.170 0.001 0.000 0.255 309 I C 2.513 178.752 176.117 0.204 0.000 1.145 309 I CA 1.739 63.182 61.300 0.239 0.000 1.462 309 I CB -0.076 38.054 38.000 0.216 0.000 1.102 309 I HN 0.278 nan 8.210 nan 0.000 0.433 310 A N 0.268 123.170 122.820 0.137 0.000 1.898 310 A HA -0.147 4.173 4.320 0.001 0.000 0.214 310 A C 1.793 179.431 177.584 0.089 0.000 1.183 310 A CA 1.492 53.594 52.037 0.108 0.000 0.622 310 A CB -0.541 18.507 19.000 0.079 0.000 0.824 310 A HN 0.424 nan 8.150 nan 0.000 0.444 311 D N -1.026 119.419 120.400 0.076 0.000 2.378 311 D HA -0.069 4.572 4.640 0.001 0.000 0.222 311 D C 1.851 178.163 176.300 0.020 0.000 0.980 311 D CA 0.864 54.891 54.000 0.046 0.000 0.907 311 D CB 0.065 40.891 40.800 0.044 0.000 0.899 311 D HN 0.376 nan 8.370 nan 0.000 0.527 312 R N -0.240 120.281 120.500 0.035 0.000 2.221 312 R HA 0.188 4.529 4.340 0.001 0.000 0.195 312 R C 1.724 177.989 176.300 -0.057 0.000 0.956 312 R CA 0.261 56.320 56.100 -0.069 0.000 1.064 312 R CB -0.426 29.810 30.300 -0.106 0.000 1.049 312 R HN -0.084 nan 8.270 nan 0.000 0.534 313 M N 0.668 120.334 119.600 0.110 0.000 2.132 313 M HA -0.021 4.460 4.480 0.001 0.000 0.263 313 M C 1.911 178.268 176.300 0.095 0.000 1.065 313 M CA 1.681 57.083 55.300 0.169 0.000 1.122 313 M CB -0.379 32.345 32.600 0.206 0.000 1.365 313 M HN 0.179 nan 8.290 nan 0.000 0.411 314 Q N 0.584 120.424 119.800 0.068 0.000 1.935 314 Q HA -0.276 4.064 4.340 0.001 0.000 0.212 314 Q C 2.032 178.044 176.000 0.020 0.000 1.008 314 Q CA 2.665 58.498 55.803 0.050 0.000 0.868 314 Q CB -0.569 28.188 28.738 0.033 0.000 0.946 314 Q HN 0.482 nan 8.270 nan 0.000 0.418 315 K N -0.745 119.642 120.400 -0.022 0.000 2.148 315 K HA -0.291 4.029 4.320 0.001 0.000 0.213 315 K C 1.739 178.294 176.600 -0.074 0.000 1.050 315 K CA 1.995 58.245 56.287 -0.062 0.000 0.932 315 K CB -0.028 32.406 32.500 -0.110 0.000 0.717 315 K HN 0.277 nan 8.250 nan 0.000 0.462 316 E N 0.079 120.235 120.200 -0.073 0.000 2.057 316 E HA -0.032 4.319 4.350 0.001 0.000 0.191 316 E C 2.077 178.711 176.600 0.057 0.000 0.959 316 E CA 0.275 56.641 56.400 -0.057 0.000 0.828 316 E CB -0.225 29.402 29.700 -0.122 0.000 0.800 316 E HN 0.237 nan 8.360 nan 0.000 0.460 317 I N 2.004 122.661 120.570 0.144 0.000 2.502 317 I HA -0.226 3.945 4.170 0.001 0.000 0.258 317 I C 2.123 178.357 176.117 0.195 0.000 1.172 317 I CA 1.214 62.653 61.300 0.232 0.000 1.430 317 I CB -1.005 37.159 38.000 0.273 0.000 1.086 317 I HN 0.115 nan 8.210 nan 0.000 0.440 318 T N 1.013 115.627 114.554 0.100 0.000 2.612 318 T HA -0.101 4.249 4.350 0.001 0.000 0.259 318 T C 1.969 176.684 174.700 0.026 0.000 1.065 318 T CA 1.740 63.870 62.100 0.050 0.000 1.167 318 T CB -0.217 68.662 68.868 0.018 0.000 0.863 318 T HN 0.465 nan 8.240 nan 0.000 0.407 319 A N 0.810 123.628 122.820 -0.003 0.000 2.084 319 A HA -0.026 4.295 4.320 0.001 0.000 0.221 319 A C 2.162 179.720 177.584 -0.043 0.000 1.161 319 A CA 1.271 53.291 52.037 -0.029 0.000 0.653 319 A CB -0.794 18.174 19.000 -0.052 0.000 0.802 319 A HN 0.555 nan 8.150 nan 0.000 0.457 320 L N -1.574 119.623 121.223 -0.044 0.000 2.202 320 L HA 0.199 4.539 4.340 0.001 0.000 0.205 320 L C 1.755 178.647 176.870 0.036 0.000 1.083 320 L CA 0.271 54.989 54.840 -0.203 0.000 0.790 320 L CB -0.733 41.027 42.059 -0.499 0.000 0.942 320 L HN 0.352 nan 8.230 nan 0.000 0.452 321 A N 0.269 123.249 122.820 0.268 0.000 2.267 321 A HA 0.426 4.746 4.320 0.001 0.000 0.271 321 A C -2.147 175.461 177.584 0.040 0.000 1.131 321 A CA -0.977 51.224 52.037 0.273 0.000 0.818 321 A CB -0.743 18.197 19.000 -0.099 0.000 1.118 321 A HN -0.025 nan 8.150 nan 0.000 0.501 322 P HA 0.043 nan 4.420 nan 0.000 0.267 322 P C 0.924 178.181 177.300 -0.071 0.000 1.200 322 P CA 0.693 63.757 63.100 -0.060 0.000 0.772 322 P CB 0.641 32.279 31.700 -0.103 0.000 0.855 323 S N 0.815 116.492 115.700 -0.038 0.000 2.419 323 S HA -0.198 4.272 4.470 0.001 0.000 0.235 323 S C 1.582 176.156 174.600 -0.042 0.000 1.019 323 S CA 1.929 60.108 58.200 -0.035 0.000 0.982 323 S CB -1.502 61.686 63.200 -0.021 0.000 0.789 323 S HN 0.630 nan 8.310 nan 0.000 0.490 324 T N -2.030 112.494 114.554 -0.050 0.000 3.051 324 T HA 0.295 4.645 4.350 0.001 0.000 0.255 324 T C 0.680 175.339 174.700 -0.067 0.000 1.085 324 T CA -0.093 61.979 62.100 -0.047 0.000 1.109 324 T CB -0.491 68.356 68.868 -0.035 0.000 0.921 324 T HN 0.282 nan 8.240 nan 0.000 0.488 325 M N 2.448 121.979 119.600 -0.115 0.000 2.235 325 M HA 0.332 4.813 4.480 0.001 0.000 0.316 325 M C -0.176 176.055 176.300 -0.115 0.000 1.035 325 M CA -0.153 55.044 55.300 -0.172 0.000 1.084 325 M CB 0.243 32.609 32.600 -0.389 0.000 1.529 325 M HN 0.149 nan 8.290 nan 0.000 0.440 326 K N 4.477 124.825 120.400 -0.087 0.000 2.358 326 K HA 0.574 4.895 4.320 0.001 0.000 0.260 326 K C -1.813 174.791 176.600 0.007 0.000 0.956 326 K CA -0.297 55.974 56.287 -0.027 0.000 0.834 326 K CB 0.567 33.066 32.500 -0.003 0.000 1.102 326 K HN 0.586 nan 8.250 nan 0.000 0.431 327 I N 3.343 123.929 120.570 0.026 0.000 2.530 327 I HA 0.470 4.641 4.170 0.001 0.000 0.297 327 I C -0.615 175.544 176.117 0.070 0.000 1.011 327 I CA -0.758 60.591 61.300 0.082 0.000 1.107 327 I CB 1.849 39.909 38.000 0.099 0.000 1.285 327 I HN 0.624 nan 8.210 nan 0.000 0.436 328 K N 5.651 126.101 120.400 0.084 0.000 2.695 328 K HA 0.402 4.723 4.320 0.001 0.000 0.255 328 K C -1.317 175.325 176.600 0.069 0.000 1.016 328 K CA -0.561 55.765 56.287 0.065 0.000 0.928 328 K CB 1.646 34.177 32.500 0.052 0.000 1.235 328 K HN 0.345 nan 8.250 nan 0.000 0.467 329 I N 5.418 126.029 120.570 0.068 0.000 2.363 329 I HA 0.145 4.315 4.170 0.001 0.000 0.292 329 I C 0.205 176.355 176.117 0.054 0.000 1.075 329 I CA -0.570 60.771 61.300 0.068 0.000 1.333 329 I CB 0.017 38.063 38.000 0.077 0.000 1.415 329 I HN 0.422 nan 8.210 nan 0.000 0.502 330 I N 6.300 126.899 120.570 0.048 0.000 2.291 330 I HA 0.315 4.485 4.170 0.001 0.000 0.292 330 I C 0.636 176.775 176.117 0.036 0.000 1.064 330 I CA 0.140 61.464 61.300 0.039 0.000 1.269 330 I CB 0.933 38.954 38.000 0.035 0.000 1.418 330 I HN 0.617 nan 8.210 nan 0.000 0.485 331 A N 8.318 131.159 122.820 0.034 0.000 2.360 331 A HA 0.801 5.122 4.320 0.001 0.000 0.309 331 A C -2.559 175.038 177.584 0.022 0.000 1.311 331 A CA -1.309 50.746 52.037 0.029 0.000 0.805 331 A CB -0.059 18.963 19.000 0.037 0.000 1.144 331 A HN 0.427 nan 8.150 nan 0.000 0.486 332 P HA 0.353 nan 4.420 nan 0.000 0.285 332 P C -2.142 175.163 177.300 0.008 0.000 1.259 332 P CA -1.450 61.660 63.100 0.017 0.000 0.794 332 P CB 0.945 32.658 31.700 0.022 0.000 0.940 333 P HA -0.208 nan 4.420 nan 0.000 0.216 333 P C 0.707 177.999 177.300 -0.013 0.000 1.154 333 P CA 1.546 64.647 63.100 0.002 0.000 0.865 333 P CB -0.062 31.645 31.700 0.013 0.000 0.789 334 E N 0.346 120.548 120.200 0.004 0.000 2.338 334 E HA -0.010 4.341 4.350 0.001 0.000 0.231 334 E C 0.969 177.555 176.600 -0.023 0.000 1.231 334 E CA -0.216 56.182 56.400 -0.002 0.000 1.490 334 E CB -0.776 28.968 29.700 0.073 0.000 1.360 334 E HN 0.380 nan 8.360 nan 0.000 0.435 335 R N 0.678 121.151 120.500 -0.045 0.000 2.357 335 R HA -0.014 4.326 4.340 0.001 0.000 0.202 335 R C 1.606 177.853 176.300 -0.090 0.000 1.047 335 R CA 0.691 56.766 56.100 -0.042 0.000 1.034 335 R CB -0.062 30.216 30.300 -0.036 0.000 0.875 335 R HN 0.066 nan 8.270 nan 0.000 0.473 336 K N 0.373 120.660 120.400 -0.189 0.000 2.029 336 K HA -0.065 4.256 4.320 0.001 0.000 0.205 336 K C 0.326 176.780 176.600 -0.243 0.000 1.042 336 K CA 0.807 56.901 56.287 -0.321 0.000 0.949 336 K CB 0.076 32.214 32.500 -0.603 0.000 0.740 336 K HN 0.190 nan 8.250 nan 0.000 0.442 337 Y N 1.745 122.063 120.300 0.030 0.000 2.506 337 Y HA 0.133 4.684 4.550 0.001 0.000 0.333 337 Y C 1.681 177.663 175.900 0.136 0.000 1.177 337 Y CA -0.307 57.843 58.100 0.082 0.000 1.292 337 Y CB -0.423 38.077 38.460 0.066 0.000 1.124 337 Y HN 0.101 nan 8.280 nan 0.000 0.507 338 S N -0.471 115.326 115.700 0.162 0.000 2.349 338 S HA -0.180 4.291 4.470 0.001 0.000 0.216 338 S C 2.287 176.966 174.600 0.132 0.000 1.033 338 S CA 1.520 59.793 58.200 0.121 0.000 1.021 338 S CB -0.712 62.520 63.200 0.053 0.000 0.968 338 S HN 0.310 nan 8.310 nan 0.000 0.426 339 V N 0.761 120.741 119.914 0.110 0.000 2.226 339 V HA -0.300 3.821 4.120 0.001 0.000 0.254 339 V C 1.905 178.065 176.094 0.110 0.000 1.065 339 V CA 2.414 64.765 62.300 0.085 0.000 1.039 339 V CB -0.987 30.889 31.823 0.089 0.000 0.653 339 V HN 0.669 nan 8.190 nan 0.000 0.450 340 W N 0.252 121.582 121.300 0.050 0.000 2.317 340 W HA -0.246 4.414 4.660 0.001 0.000 0.318 340 W C 2.365 178.906 176.519 0.036 0.000 1.227 340 W CA 2.384 59.753 57.345 0.041 0.000 1.269 340 W CB -0.391 29.095 29.460 0.043 0.000 1.155 340 W HN 0.206 nan 8.180 nan 0.000 0.484 341 I N 0.404 121.113 120.570 0.232 0.000 2.151 341 I HA -0.321 3.850 4.170 0.001 0.000 0.243 341 I C 2.655 178.688 176.117 -0.140 0.000 1.080 341 I CA 1.695 63.030 61.300 0.059 0.000 1.339 341 I CB -1.476 36.627 38.000 0.171 0.000 1.039 341 I HN 0.206 nan 8.210 nan 0.000 0.409 342 G N 0.759 109.516 108.800 -0.071 0.000 2.628 342 G HA2 -0.300 3.661 3.960 0.001 0.000 0.217 342 G HA3 -0.300 3.661 3.960 0.001 0.000 0.217 342 G C 1.702 176.484 174.900 -0.196 0.000 1.240 342 G CA 1.131 46.185 45.100 -0.076 0.000 0.792 342 G HN 0.502 nan 8.290 nan 0.000 0.593 343 G N 0.530 109.170 108.800 -0.265 0.000 2.547 343 G HA2 -0.305 3.656 3.960 0.001 0.000 0.221 343 G HA3 -0.305 3.656 3.960 0.001 0.000 0.221 343 G C 2.181 176.816 174.900 -0.441 0.000 1.140 343 G CA 2.516 47.411 45.100 -0.342 0.000 0.760 343 G HN 0.854 nan 8.290 nan 0.000 0.583 344 S N 0.860 116.180 115.700 -0.634 0.000 2.398 344 S HA -0.178 4.293 4.470 0.001 0.000 0.220 344 S C 2.356 176.774 174.600 -0.304 0.000 1.038 344 S CA 1.601 59.468 58.200 -0.556 0.000 1.080 344 S CB -0.576 62.217 63.200 -0.678 0.000 1.039 344 S HN 0.378 nan 8.310 nan 0.000 0.419 345 I N 1.473 121.897 120.570 -0.244 0.000 2.093 345 I HA -0.267 3.904 4.170 0.001 0.000 0.239 345 I C 2.632 178.590 176.117 -0.265 0.000 1.026 345 I CA 1.929 63.118 61.300 -0.184 0.000 1.295 345 I CB -0.746 37.170 38.000 -0.140 0.000 1.007 345 I HN 0.400 nan 8.210 nan 0.000 0.401 346 L N 1.346 122.353 121.223 -0.359 0.000 1.991 346 L HA -0.283 4.058 4.340 0.001 0.000 0.221 346 L C 2.542 178.875 176.870 -0.896 0.000 1.079 346 L CA 2.542 56.993 54.840 -0.648 0.000 0.778 346 L CB -0.927 40.713 42.059 -0.698 0.000 0.893 346 L HN 0.275 nan 8.230 nan 0.000 0.437 347 A N -1.845 120.581 122.820 -0.656 0.000 1.972 347 A HA -0.155 4.166 4.320 0.001 0.000 0.219 347 A C 2.250 179.893 177.584 0.099 0.000 1.169 347 A CA 1.824 53.737 52.037 -0.207 0.000 0.635 347 A CB -0.819 18.209 19.000 0.047 0.000 0.810 347 A HN 0.567 nan 8.150 nan 0.000 0.446 348 S N -0.400 115.290 115.700 -0.016 0.000 2.607 348 S HA 0.246 4.716 4.470 0.001 0.000 0.224 348 S C 0.483 175.103 174.600 0.034 0.000 0.969 348 S CA -0.090 58.137 58.200 0.045 0.000 0.927 348 S CB -0.346 62.859 63.200 0.009 0.000 0.772 348 S HN 0.425 nan 8.310 nan 0.000 0.533 349 L N 0.793 122.020 121.223 0.006 0.000 2.375 349 L HA 0.278 4.619 4.340 0.001 0.000 0.271 349 L C 1.601 178.523 176.870 0.086 0.000 1.107 349 L CA -0.296 54.549 54.840 0.008 0.000 0.806 349 L CB 1.102 43.116 42.059 -0.074 0.000 1.146 349 L HN 0.127 nan 8.230 nan 0.000 0.447 350 S N 0.721 116.446 115.700 0.042 0.000 2.345 350 S HA -0.147 4.323 4.470 0.001 0.000 0.220 350 S C 1.789 176.411 174.600 0.036 0.000 1.031 350 S CA 1.851 60.076 58.200 0.043 0.000 0.996 350 S CB -0.069 63.141 63.200 0.015 0.000 0.882 350 S HN 0.910 nan 8.310 nan 0.000 0.445 351 T N -1.248 113.314 114.554 0.014 0.000 3.077 351 T HA -0.036 4.314 4.350 0.001 0.000 0.269 351 T C 1.272 175.986 174.700 0.023 0.000 1.146 351 T CA 0.779 62.878 62.100 -0.002 0.000 1.091 351 T CB -0.490 68.358 68.868 -0.034 0.000 0.892 351 T HN 0.410 nan 8.240 nan 0.000 0.533 352 F N 1.488 121.344 119.950 -0.157 0.000 2.582 352 F HA 0.255 4.783 4.527 0.001 0.000 0.290 352 F C 2.179 177.828 175.800 -0.252 0.000 1.115 352 F CA -0.103 57.736 58.000 -0.270 0.000 1.445 352 F CB -0.083 38.706 39.000 -0.352 0.000 1.126 352 F HN -0.052 nan 8.300 nan 0.000 0.574 353 Q N 0.694 120.420 119.800 -0.124 0.000 2.077 353 Q HA -0.266 4.074 4.340 0.001 0.000 0.206 353 Q C 2.010 177.995 176.000 -0.026 0.000 0.989 353 Q CA 1.828 57.652 55.803 0.035 0.000 0.853 353 Q CB -1.076 27.736 28.738 0.123 0.000 0.907 353 Q HN 0.536 nan 8.270 nan 0.000 0.418 354 Q N -0.648 119.112 119.800 -0.068 0.000 2.508 354 Q HA -0.017 4.324 4.340 0.001 0.000 0.214 354 Q C 1.595 177.535 176.000 -0.099 0.000 0.979 354 Q CA 0.615 56.388 55.803 -0.050 0.000 0.911 354 Q CB -0.005 28.714 28.738 -0.032 0.000 0.969 354 Q HN 0.430 nan 8.270 nan 0.000 0.504 355 M N -1.959 117.464 119.600 -0.295 0.000 2.461 355 M HA 0.050 4.531 4.480 0.001 0.000 0.255 355 M C -0.071 176.034 176.300 -0.325 0.000 1.137 355 M CA -0.053 55.040 55.300 -0.345 0.000 1.086 355 M CB 0.357 32.653 32.600 -0.508 0.000 1.356 355 M HN 0.108 nan 8.290 nan 0.000 0.487 356 W N 1.490 122.501 121.300 -0.482 0.000 2.073 356 W HA 0.112 4.773 4.660 0.001 0.000 0.358 356 W C 0.106 176.630 176.519 0.009 0.000 1.321 356 W CA -0.082 57.115 57.345 -0.247 0.000 1.317 356 W CB 0.340 29.684 29.460 -0.193 0.000 1.226 356 W HN -0.050 nan 8.180 nan 0.000 0.622 357 I N 2.239 123.102 120.570 0.488 0.000 2.330 357 I HA 0.144 4.314 4.170 0.001 0.000 0.289 357 I C 0.419 176.782 176.117 0.410 0.000 1.001 357 I CA -0.641 60.890 61.300 0.385 0.000 1.193 357 I CB 0.810 39.066 38.000 0.428 0.000 1.345 357 I HN 0.310 nan 8.210 nan 0.000 0.461 358 T N 2.011 116.682 114.554 0.195 0.000 2.922 358 T HA 0.223 4.574 4.350 0.001 0.000 0.285 358 T C 0.977 175.560 174.700 -0.195 0.000 1.005 358 T CA -0.732 61.416 62.100 0.079 0.000 1.061 358 T CB 2.098 70.975 68.868 0.015 0.000 1.007 358 T HN 0.574 nan 8.240 nan 0.000 0.502 359 K N 1.349 121.594 120.400 -0.258 0.000 2.059 359 K HA -0.263 4.057 4.320 0.001 0.000 0.212 359 K C 2.223 178.629 176.600 -0.325 0.000 1.050 359 K CA 2.290 58.269 56.287 -0.513 0.000 0.927 359 K CB -0.720 31.701 32.500 -0.132 0.000 0.714 359 K HN 0.818 nan 8.250 nan 0.000 0.447 360 Q N -0.294 119.405 119.800 -0.168 0.000 2.291 360 Q HA -0.114 4.227 4.340 0.001 0.000 0.205 360 Q C 1.492 177.427 176.000 -0.108 0.000 0.970 360 Q CA 1.416 57.149 55.803 -0.118 0.000 0.876 360 Q CB 0.091 28.785 28.738 -0.074 0.000 0.935 360 Q HN 0.535 nan 8.270 nan 0.000 0.455 361 E N -0.831 119.312 120.200 -0.096 0.000 2.170 361 E HA -0.160 4.190 4.350 0.001 0.000 0.191 361 E C 1.359 177.933 176.600 -0.042 0.000 0.981 361 E CA 0.535 56.909 56.400 -0.044 0.000 0.830 361 E CB -0.022 29.686 29.700 0.012 0.000 0.775 361 E HN 0.381 nan 8.360 nan 0.000 0.470 362 Y N 2.042 122.179 120.300 -0.272 0.000 2.439 362 Y HA -0.123 4.428 4.550 0.001 0.000 0.292 362 Y C 1.364 177.154 175.900 -0.182 0.000 1.130 362 Y CA 1.044 58.982 58.100 -0.269 0.000 1.254 362 Y CB 0.155 38.255 38.460 -0.601 0.000 1.000 362 Y HN -0.064 nan 8.280 nan 0.000 0.554 363 D N -0.157 120.035 120.400 -0.346 0.000 2.323 363 D HA -0.096 4.545 4.640 0.001 0.000 0.209 363 D C 1.616 177.767 176.300 -0.249 0.000 0.973 363 D CA 1.247 55.029 54.000 -0.364 0.000 0.874 363 D CB 0.138 40.801 40.800 -0.228 0.000 0.930 363 D HN 0.725 nan 8.370 nan 0.000 0.521 364 E N 0.291 120.387 120.200 -0.174 0.000 2.389 364 E HA 0.171 4.522 4.350 0.001 0.000 0.199 364 E C 1.467 178.009 176.600 -0.097 0.000 0.978 364 E CA 0.373 56.704 56.400 -0.115 0.000 0.912 364 E CB 0.168 29.824 29.700 -0.074 0.000 0.907 364 E HN 0.008 nan 8.360 nan 0.000 0.494 365 A N 0.577 123.339 122.820 -0.097 0.000 2.288 365 A HA 0.650 4.971 4.320 0.001 0.000 0.216 365 A C 1.291 178.845 177.584 -0.051 0.000 1.199 365 A CA 0.330 52.338 52.037 -0.047 0.000 0.891 365 A CB -0.128 18.874 19.000 0.003 0.000 0.923 365 A HN 0.565 nan 8.150 nan 0.000 0.500 366 G N -0.068 108.639 108.800 -0.155 0.000 2.760 366 G HA2 -0.154 3.807 3.960 0.001 0.000 0.246 366 G HA3 -0.154 3.807 3.960 0.001 0.000 0.246 366 G C -1.668 173.324 174.900 0.153 0.000 1.359 366 G CA -0.115 44.898 45.100 -0.144 0.000 0.861 366 G HN 0.168 nan 8.290 nan 0.000 0.541 367 P HA 0.025 nan 4.420 nan 0.000 0.236 367 P C 1.668 179.069 177.300 0.169 0.000 1.177 367 P CA 1.599 64.942 63.100 0.404 0.000 0.773 367 P CB -0.075 31.832 31.700 0.345 0.000 0.878 368 S N -0.616 115.169 115.700 0.141 0.000 2.595 368 S HA -0.088 4.382 4.470 0.001 0.000 0.235 368 S C 1.727 176.404 174.600 0.128 0.000 0.974 368 S CA 0.113 58.401 58.200 0.146 0.000 0.942 368 S CB -1.370 61.915 63.200 0.141 0.000 0.766 368 S HN -0.012 nan 8.310 nan 0.000 0.536 369 I N 1.140 121.774 120.570 0.108 0.000 2.614 369 I HA 0.004 4.175 4.170 0.001 0.000 0.258 369 I C 2.155 178.291 176.117 0.031 0.000 1.189 369 I CA 0.422 61.781 61.300 0.098 0.000 1.462 369 I CB -0.391 37.698 38.000 0.149 0.000 1.092 369 I HN 0.251 nan 8.210 nan 0.000 0.442 370 V N 1.110 120.969 119.914 -0.092 0.000 2.453 370 V HA -0.323 3.798 4.120 0.001 0.000 0.252 370 V C 2.335 178.265 176.094 -0.273 0.000 1.068 370 V CA 2.248 64.409 62.300 -0.231 0.000 1.070 370 V CB -0.878 30.713 31.823 -0.386 0.000 0.664 370 V HN 0.550 nan 8.190 nan 0.000 0.461 371 H N -0.431 118.641 119.070 0.003 0.000 2.548 371 H HA 0.119 4.676 4.556 0.001 0.000 0.268 371 H C 2.253 177.591 175.328 0.017 0.000 0.975 371 H CA 0.829 56.868 56.048 -0.015 0.000 1.195 371 H CB 0.131 29.887 29.762 -0.010 0.000 1.397 371 H HN 0.459 nan 8.280 nan 0.000 0.572 372 R N -0.066 120.512 120.500 0.129 0.000 2.282 372 R HA 0.066 4.406 4.340 0.001 0.000 0.195 372 R C 1.565 177.948 176.300 0.138 0.000 0.909 372 R CA 0.085 56.260 56.100 0.124 0.000 1.039 372 R CB 0.655 31.020 30.300 0.108 0.000 1.015 372 R HN -0.020 nan 8.270 nan 0.000 0.513 373 K N 0.022 120.505 120.400 0.139 0.000 2.240 373 K HA 0.154 4.475 4.320 0.001 0.000 0.202 373 K C 1.051 177.836 176.600 0.309 0.000 1.053 373 K CA 0.574 56.985 56.287 0.206 0.000 0.973 373 K CB 0.210 32.834 32.500 0.208 0.000 0.924 373 K HN 0.013 nan 8.250 nan 0.000 0.477 374 C N 4.173 123.570 119.300 0.161 0.000 2.554 374 C HA 0.230 4.691 4.460 0.001 0.000 0.434 374 C C 0.198 175.159 174.990 -0.047 0.000 1.316 374 C CA -1.388 57.671 59.018 0.069 0.000 1.671 374 C CB -2.872 24.595 27.740 -0.456 0.000 2.172 374 C HN 0.456 nan 8.230 nan 0.000 0.601 375 F N 0.000 120.041 119.950 0.152 0.000 2.286 375 F HA 0.000 4.528 4.527 0.001 0.000 0.279 375 F CA 0.000 58.080 58.000 0.133 0.000 1.383 375 F CB 0.000 39.150 39.000 0.249 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574