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_B 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 0.000 174.639 174.700 -0.102 0.000 1.109 5 T CA 0.000 62.021 62.100 -0.131 0.000 1.349 5 T CB 0.000 68.820 68.868 -0.081 0.000 0.612 6 T N 0.590 115.107 114.554 -0.061 0.000 2.902 6 T HA 0.863 5.215 4.350 0.003 0.000 0.280 6 T C 0.495 175.297 174.700 0.170 0.000 0.992 6 T CA -0.229 61.908 62.100 0.063 0.000 1.015 6 T CB 1.579 70.498 68.868 0.085 0.000 1.044 6 T HN 0.774 nan 8.240 nan 0.000 0.520 7 A N 1.063 124.046 122.820 0.271 0.000 2.281 7 A HA 0.777 5.099 4.320 0.003 0.000 0.329 7 A C -0.429 177.406 177.584 0.419 0.000 1.122 7 A CA -1.119 51.114 52.037 0.326 0.000 0.850 7 A CB 0.562 19.790 19.000 0.379 0.000 1.207 7 A HN 0.872 nan 8.150 nan 0.000 0.495 8 L N 0.803 122.227 121.223 0.335 0.000 2.329 8 L HA 0.588 4.929 4.340 0.003 0.000 0.279 8 L C -1.023 175.956 176.870 0.183 0.000 1.014 8 L CA -0.852 54.112 54.840 0.208 0.000 0.814 8 L CB 1.830 43.973 42.059 0.140 0.000 1.257 8 L HN 0.377 nan 8.230 nan 0.000 0.424 9 V N 1.934 121.935 119.914 0.145 0.000 2.444 9 V HA 0.300 4.421 4.120 0.003 0.000 0.294 9 V C -0.699 175.557 176.094 0.270 0.000 1.022 9 V CA -0.515 61.841 62.300 0.094 0.000 0.850 9 V CB 1.848 33.503 31.823 -0.279 0.000 0.992 9 V HN 0.872 nan 8.190 nan 0.000 0.426 10 C N 4.454 123.842 119.300 0.146 0.000 2.344 10 C HA 0.531 4.993 4.460 0.003 0.000 0.326 10 C C -0.461 174.639 174.990 0.184 0.000 1.201 10 C CA -0.580 58.528 59.018 0.150 0.000 1.410 10 C CB 0.302 28.027 27.740 -0.025 0.000 2.070 10 C HN 0.937 nan 8.230 nan 0.000 0.445 11 D N 4.738 125.296 120.400 0.265 0.000 2.428 11 D HA 0.165 4.807 4.640 0.003 0.000 0.221 11 D C -0.058 176.297 176.300 0.093 0.000 1.123 11 D CA 0.074 54.193 54.000 0.198 0.000 0.869 11 D CB 0.397 41.374 40.800 0.296 0.000 1.032 11 D HN 0.594 nan 8.370 nan 0.000 0.506 12 N N 2.627 121.378 118.700 0.084 0.000 2.434 12 N HA 0.252 4.994 4.740 0.003 0.000 0.268 12 N C 0.246 175.742 175.510 -0.023 0.000 1.256 12 N CA 0.227 53.286 53.050 0.014 0.000 0.914 12 N CB 1.332 39.851 38.487 0.054 0.000 1.088 12 N HN 0.413 nan 8.380 nan 0.000 0.478 13 G N -0.185 108.570 108.800 -0.075 0.000 2.461 13 G HA2 0.233 4.194 3.960 0.003 0.000 0.323 13 G HA3 0.233 4.194 3.960 0.003 0.000 0.323 13 G C 0.622 175.469 174.900 -0.088 0.000 1.229 13 G CA -0.693 44.366 45.100 -0.068 0.000 0.941 13 G HN 0.432 nan 8.290 nan 0.000 0.477 14 S N 0.668 116.319 115.700 -0.082 0.000 2.727 14 S HA 0.184 4.656 4.470 0.003 0.000 0.226 14 S C 1.471 176.028 174.600 -0.071 0.000 0.963 14 S CA 0.534 58.682 58.200 -0.087 0.000 0.950 14 S CB 0.242 63.372 63.200 -0.116 0.000 0.779 14 S HN 1.085 nan 8.310 nan 0.000 0.532 15 G N 0.148 108.914 108.800 -0.056 0.000 2.529 15 G HA2 0.415 4.377 3.960 0.003 0.000 0.174 15 G HA3 0.415 4.377 3.960 0.003 0.000 0.174 15 G C -0.213 174.665 174.900 -0.038 0.000 1.373 15 G CA -0.367 44.725 45.100 -0.013 0.000 0.820 15 G HN 0.425 nan 8.290 nan 0.000 0.962 16 L N 1.510 122.670 121.223 -0.104 0.000 2.493 16 L HA 0.560 4.902 4.340 0.003 0.000 0.265 16 L C -0.984 175.720 176.870 -0.276 0.000 0.954 16 L CA -1.074 53.660 54.840 -0.176 0.000 0.844 16 L CB 2.751 44.757 42.059 -0.089 0.000 1.302 16 L HN -0.214 nan 8.230 nan 0.000 0.405 17 V N 2.294 121.870 119.914 -0.564 0.000 2.407 17 V HA 0.416 4.538 4.120 0.003 0.000 0.278 17 V C -0.296 175.543 176.094 -0.424 0.000 1.037 17 V CA -0.620 61.313 62.300 -0.610 0.000 0.900 17 V CB 1.420 32.540 31.823 -1.172 0.000 0.983 17 V HN 0.605 nan 8.190 nan 0.000 0.459 18 K N 3.832 124.110 120.400 -0.202 0.000 2.483 18 K HA 0.807 5.129 4.320 0.003 0.000 0.256 18 K C -0.536 175.924 176.600 -0.234 0.000 0.961 18 K CA 0.035 56.177 56.287 -0.242 0.000 0.873 18 K CB 2.041 34.416 32.500 -0.209 0.000 1.107 18 K HN 0.866 nan 8.250 nan 0.000 0.432 19 A N 1.661 124.316 122.820 -0.273 0.000 2.435 19 A HA 0.945 5.266 4.320 0.003 0.000 0.304 19 A C -0.361 177.042 177.584 -0.302 0.000 1.064 19 A CA -0.356 51.605 52.037 -0.127 0.000 0.727 19 A CB 1.697 20.674 19.000 -0.038 0.000 1.284 19 A HN 0.698 nan 8.150 nan 0.000 0.415 20 G N -0.449 108.364 108.800 0.022 0.000 2.731 20 G HA2 0.618 4.579 3.960 0.003 0.000 0.309 20 G HA3 0.618 4.579 3.960 0.003 0.000 0.309 20 G C -1.658 173.289 174.900 0.079 0.000 1.273 20 G CA -0.526 44.569 45.100 -0.009 0.000 0.798 20 G HN 0.475 nan 8.290 nan 0.000 0.509 21 F N 1.028 121.214 119.950 0.394 0.000 2.458 21 F HA 0.706 5.234 4.527 0.003 0.000 0.330 21 F C 0.969 176.929 175.800 0.266 0.000 1.082 21 F CA -0.379 57.787 58.000 0.277 0.000 0.995 21 F CB 2.028 41.140 39.000 0.187 0.000 1.170 21 F HN 0.609 nan 8.300 nan 0.000 0.478 22 A N 1.275 124.303 122.820 0.345 0.000 2.483 22 A HA 0.456 4.777 4.320 0.003 0.000 0.238 22 A C 1.178 178.863 177.584 0.168 0.000 1.070 22 A CA 0.648 52.776 52.037 0.152 0.000 0.770 22 A CB -0.603 18.491 19.000 0.156 0.000 1.008 22 A HN 1.622 nan 8.150 nan 0.000 0.497 23 G N 1.421 110.271 108.800 0.083 0.000 2.213 23 G HA2 -0.179 3.783 3.960 0.003 0.000 0.236 23 G HA3 -0.179 3.783 3.960 0.003 0.000 0.236 23 G C -0.239 174.736 174.900 0.124 0.000 0.991 23 G CA 0.447 45.600 45.100 0.088 0.000 0.629 23 G HN 0.879 nan 8.290 nan 0.000 0.517 24 D N 0.590 121.117 120.400 0.211 0.000 2.181 24 D HA 0.494 5.136 4.640 0.003 0.000 0.248 24 D C 0.786 177.267 176.300 0.302 0.000 1.020 24 D CA 0.005 54.151 54.000 0.244 0.000 0.891 24 D CB 1.138 42.118 40.800 0.299 0.000 1.187 24 D HN 0.173 nan 8.370 nan 0.000 0.443 25 D N 0.235 120.765 120.400 0.217 0.000 2.338 25 D HA 0.204 4.845 4.640 0.003 0.000 0.239 25 D C -0.460 175.980 176.300 0.235 0.000 1.095 25 D CA -0.327 53.803 54.000 0.217 0.000 0.888 25 D CB -0.124 40.754 40.800 0.131 0.000 0.899 25 D HN 0.345 nan 8.370 nan 0.000 0.525 26 A N 0.368 123.313 122.820 0.208 0.000 2.585 26 A HA 0.478 4.800 4.320 0.003 0.000 0.299 26 A C -3.011 174.173 177.584 -0.668 0.000 1.047 26 A CA -1.309 50.646 52.037 -0.137 0.000 0.723 26 A CB 0.880 19.811 19.000 -0.114 0.000 1.275 26 A HN 0.009 nan 8.150 nan 0.000 0.408 27 P HA 0.116 nan 4.420 nan 0.000 0.266 27 P C 0.527 177.436 177.300 -0.652 0.000 1.215 27 P CA 0.054 62.346 63.100 -1.346 0.000 0.763 27 P CB 0.666 31.463 31.700 -1.506 0.000 0.806 28 R N 2.155 122.405 120.500 -0.416 0.000 2.159 28 R HA -0.005 4.337 4.340 0.003 0.000 0.237 28 R C 0.884 177.073 176.300 -0.186 0.000 1.131 28 R CA 1.221 57.200 56.100 -0.201 0.000 0.982 28 R CB -0.004 30.255 30.300 -0.069 0.000 0.868 28 R HN 0.585 nan 8.270 nan 0.000 0.453 29 A N 0.068 122.755 122.820 -0.221 0.000 2.498 29 A HA 0.626 4.948 4.320 0.003 0.000 0.298 29 A C -1.202 176.341 177.584 -0.068 0.000 1.075 29 A CA -0.549 51.429 52.037 -0.098 0.000 0.714 29 A CB 2.348 21.323 19.000 -0.041 0.000 1.299 29 A HN -0.057 nan 8.150 nan 0.000 0.407 30 V N 1.880 121.838 119.914 0.073 0.000 2.697 30 V HA 0.633 4.754 4.120 0.003 0.000 0.300 30 V C -1.034 175.212 176.094 0.255 0.000 1.115 30 V CA -0.357 61.981 62.300 0.063 0.000 0.912 30 V CB 1.014 32.780 31.823 -0.096 0.000 1.024 30 V HN 1.141 nan 8.190 nan 0.000 0.431 31 F N 3.052 122.964 119.950 -0.064 0.000 2.715 31 F HA 0.912 5.441 4.527 0.003 0.000 0.318 31 F C -3.128 172.644 175.800 -0.048 0.000 1.141 31 F CA -3.104 54.866 58.000 -0.050 0.000 0.950 31 F CB 1.529 40.499 39.000 -0.051 0.000 1.374 31 F HN 0.226 nan 8.300 nan 0.000 0.477 32 P HA 0.083 nan 4.420 nan 0.000 0.271 32 P C -0.359 176.862 177.300 -0.131 0.000 1.226 32 P CA -0.057 63.024 63.100 -0.031 0.000 0.765 32 P CB 1.311 33.020 31.700 0.014 0.000 0.835 33 S N 4.668 120.277 115.700 -0.152 0.000 4.175 33 S HA 0.271 4.742 4.470 0.003 0.000 0.193 33 S C 0.213 174.693 174.600 -0.200 0.000 1.373 33 S CA -0.507 57.582 58.200 -0.185 0.000 0.908 33 S CB -1.838 61.285 63.200 -0.129 0.000 1.547 33 S HN 0.326 nan 8.310 nan 0.000 0.440 34 I N -0.698 119.711 120.570 -0.268 0.000 3.042 34 I HA 0.826 4.997 4.170 0.003 0.000 0.310 34 I C -1.343 174.628 176.117 -0.244 0.000 1.117 34 I CA -1.346 59.699 61.300 -0.425 0.000 1.003 34 I CB 2.423 40.093 38.000 -0.550 0.000 1.228 34 I HN -0.058 nan 8.210 nan 0.000 0.443 35 V N 2.301 122.076 119.914 -0.232 0.000 2.524 35 V HA 0.659 4.781 4.120 0.003 0.000 0.297 35 V C 0.230 176.265 176.094 -0.098 0.000 1.035 35 V CA -0.352 61.873 62.300 -0.125 0.000 0.867 35 V CB 1.533 33.297 31.823 -0.100 0.000 1.004 35 V HN 1.010 nan 8.190 nan 0.000 0.426 36 G N 4.281 113.061 108.800 -0.033 0.000 2.335 36 G HA2 0.706 4.668 3.960 0.003 0.000 0.316 36 G HA3 0.706 4.668 3.960 0.003 0.000 0.316 36 G C -0.562 174.364 174.900 0.044 0.000 1.129 36 G CA -0.603 44.498 45.100 0.003 0.000 0.899 36 G HN 0.609 nan 8.290 nan 0.000 0.448 37 R N 2.718 123.222 120.500 0.006 0.000 2.670 37 R HA 0.383 4.724 4.340 0.003 0.000 0.289 37 R C -2.666 173.627 176.300 -0.012 0.000 0.965 37 R CA -1.807 54.288 56.100 -0.008 0.000 0.899 37 R CB 2.354 32.638 30.300 -0.027 0.000 1.173 37 R HN 0.308 nan 8.270 nan 0.000 0.456 38 P HA -0.068 nan 4.420 nan 0.000 0.264 38 P C 0.056 177.291 177.300 -0.107 0.000 1.179 38 P CA 0.268 63.325 63.100 -0.072 0.000 0.763 38 P CB 0.567 32.223 31.700 -0.073 0.000 0.806 39 R N 1.701 122.083 120.500 -0.196 0.000 2.280 39 R HA -0.040 4.301 4.340 0.003 0.000 0.207 39 R C 0.373 176.625 176.300 -0.080 0.000 1.043 39 R CA 0.925 56.939 56.100 -0.144 0.000 1.006 39 R CB -0.494 29.733 30.300 -0.122 0.000 0.885 39 R HN 0.793 nan 8.270 nan 0.000 0.467 40 H N -5.493 113.585 119.070 0.013 0.000 2.876 40 H HA 0.129 4.687 4.556 0.003 0.000 0.284 40 H C 0.194 175.527 175.328 0.008 0.000 1.445 40 H CA -0.852 55.202 56.048 0.009 0.000 1.141 40 H CB 0.208 29.975 29.762 0.009 0.000 1.816 40 H HN -0.337 nan 8.280 nan 0.000 0.511 41 Q N 0.384 120.326 119.800 0.236 0.000 2.014 41 Q HA -0.116 4.226 4.340 0.003 0.000 0.207 41 Q C 2.156 178.260 176.000 0.172 0.000 0.993 41 Q CA 1.927 57.815 55.803 0.142 0.000 0.850 41 Q CB -0.716 28.074 28.738 0.087 0.000 0.916 41 Q HN 0.902 nan 8.270 nan 0.000 0.417 42 G N 0.652 109.623 108.800 0.286 0.000 2.631 42 G HA2 -0.212 3.750 3.960 0.003 0.000 0.221 42 G HA3 -0.212 3.750 3.960 0.003 0.000 0.221 42 G C 1.330 176.324 174.900 0.157 0.000 1.095 42 G CA 1.061 46.292 45.100 0.218 0.000 0.727 42 G HN 0.253 nan 8.290 nan 0.000 0.587 43 V N -0.090 119.876 119.914 0.086 0.000 3.590 43 V HA 0.148 4.269 4.120 0.003 0.000 0.265 43 V C 2.443 178.543 176.094 0.011 0.000 1.239 43 V CA 0.921 63.215 62.300 -0.010 0.000 1.117 43 V CB 0.082 31.812 31.823 -0.155 0.000 0.818 43 V HN 0.392 nan 8.190 nan 0.000 0.451 44 M N -1.138 118.472 119.600 0.018 0.000 2.476 44 M HA -0.005 4.477 4.480 0.003 0.000 0.262 44 M C 2.093 178.399 176.300 0.010 0.000 1.111 44 M CA 0.631 55.933 55.300 0.003 0.000 1.127 44 M CB -0.004 32.594 32.600 -0.004 0.000 1.376 44 M HN 0.197 nan 8.290 nan 0.000 0.465 45 V N 0.925 120.854 119.914 0.025 0.000 2.218 45 V HA -0.301 3.821 4.120 0.003 0.000 0.251 45 V C 2.394 178.498 176.094 0.016 0.000 1.057 45 V CA 2.525 64.838 62.300 0.022 0.000 1.022 45 V CB -1.457 30.384 31.823 0.030 0.000 0.645 45 V HN 0.633 nan 8.190 nan 0.000 0.451 46 G N -1.627 107.187 108.800 0.023 0.000 2.744 46 G HA2 -0.133 3.829 3.960 0.003 0.000 0.211 46 G HA3 -0.133 3.829 3.960 0.003 0.000 0.211 46 G C 1.401 176.314 174.900 0.023 0.000 1.143 46 G CA 0.348 45.462 45.100 0.023 0.000 0.788 46 G HN 0.285 nan 8.290 nan 0.000 0.534 47 M N 0.706 120.316 119.600 0.017 0.000 2.164 47 M HA -0.157 4.324 4.480 0.003 0.000 0.251 47 M C 2.083 178.377 176.300 -0.010 0.000 1.087 47 M CA 1.644 56.944 55.300 -0.001 0.000 1.071 47 M CB -1.315 31.255 32.600 -0.049 0.000 1.347 47 M HN 0.614 nan 8.290 nan 0.000 0.399 48 G N 0.802 109.596 108.800 -0.009 0.000 2.171 48 G HA2 -0.307 3.655 3.960 0.003 0.000 0.238 48 G HA3 -0.307 3.655 3.960 0.003 0.000 0.238 48 G C 0.430 175.314 174.900 -0.027 0.000 1.039 48 G CA 1.454 46.548 45.100 -0.010 0.000 0.759 48 G HN 0.805 nan 8.290 nan 0.000 0.501 49 Q N -2.076 117.701 119.800 -0.038 0.000 2.347 49 Q HA -0.267 4.075 4.340 0.003 0.000 0.159 49 Q C 0.462 176.414 176.000 -0.079 0.000 0.568 49 Q CA 2.170 57.943 55.803 -0.050 0.000 1.340 49 Q CB -2.230 26.486 28.738 -0.037 0.000 1.236 49 Q HN 1.413 nan 8.270 nan 0.000 0.988 50 K N 2.003 122.338 120.400 -0.108 0.000 2.270 50 K HA 0.183 4.504 4.320 0.003 0.000 0.276 50 K C 0.687 177.164 176.600 -0.205 0.000 1.023 50 K CA 0.168 56.358 56.287 -0.162 0.000 0.955 50 K CB 0.872 33.251 32.500 -0.202 0.000 0.975 50 K HN 0.220 nan 8.250 nan 0.000 0.471 51 D N 2.153 122.438 120.400 -0.192 0.000 2.107 51 D HA -0.144 4.498 4.640 0.003 0.000 0.204 51 D C 0.599 176.761 176.300 -0.229 0.000 0.978 51 D CA 1.030 54.926 54.000 -0.173 0.000 0.852 51 D CB -0.224 40.502 40.800 -0.124 0.000 1.008 51 D HN 0.603 nan 8.370 nan 0.000 0.458 52 S N -1.811 113.740 115.700 -0.249 0.000 2.786 52 S HA 0.618 5.089 4.470 0.003 0.000 0.302 52 S C -1.050 173.327 174.600 -0.371 0.000 1.080 52 S CA -0.844 57.215 58.200 -0.235 0.000 0.925 52 S CB 1.236 64.376 63.200 -0.099 0.000 1.325 52 S HN 0.267 nan 8.310 nan 0.000 0.576 53 Y N -1.278 118.997 120.300 -0.040 0.000 2.544 53 Y HA 0.697 5.249 4.550 0.003 0.000 0.342 53 Y C -0.789 175.064 175.900 -0.079 0.000 1.062 53 Y CA -0.932 57.146 58.100 -0.037 0.000 1.023 53 Y CB 2.205 40.639 38.460 -0.044 0.000 1.308 53 Y HN 0.634 nan 8.280 nan 0.000 0.457 54 V N 1.220 121.170 119.914 0.060 0.000 3.007 54 V HA 0.846 4.968 4.120 0.003 0.000 0.311 54 V C 0.410 176.362 176.094 -0.237 0.000 1.120 54 V CA -0.507 61.691 62.300 -0.170 0.000 0.980 54 V CB 1.303 32.899 31.823 -0.379 0.000 1.033 54 V HN 1.126 nan 8.190 nan 0.000 0.429 55 G N 2.503 111.244 108.800 -0.099 0.000 2.596 55 G HA2 -0.276 3.686 3.960 0.003 0.000 0.295 55 G HA3 -0.276 3.686 3.960 0.003 0.000 0.295 55 G C 0.472 175.373 174.900 0.002 0.000 1.240 55 G CA 0.769 45.908 45.100 0.064 0.000 0.985 55 G HN 0.732 nan 8.290 nan 0.000 0.555 56 D N 0.480 120.895 120.400 0.025 0.000 2.190 56 D HA -0.072 4.570 4.640 0.003 0.000 0.200 56 D C 2.097 178.374 176.300 -0.038 0.000 0.992 56 D CA 1.548 55.548 54.000 0.001 0.000 0.854 56 D CB -0.232 40.574 40.800 0.011 0.000 0.936 56 D HN 0.667 nan 8.370 nan 0.000 0.462 57 E N -0.012 120.164 120.200 -0.040 0.000 2.204 57 E HA -0.044 4.308 4.350 0.003 0.000 0.194 57 E C 1.733 178.236 176.600 -0.160 0.000 0.989 57 E CA 0.561 56.918 56.400 -0.072 0.000 0.824 57 E CB 0.108 29.827 29.700 0.033 0.000 0.756 57 E HN 0.180 nan 8.360 nan 0.000 0.477 58 A N 0.104 122.867 122.820 -0.095 0.000 2.218 58 A HA -0.028 4.294 4.320 0.003 0.000 0.209 58 A C 1.721 179.238 177.584 -0.111 0.000 1.168 58 A CA 0.231 52.209 52.037 -0.099 0.000 0.804 58 A CB 0.089 19.059 19.000 -0.051 0.000 0.834 58 A HN 0.156 nan 8.150 nan 0.000 0.482 59 Q N 0.035 119.778 119.800 -0.094 0.000 1.940 59 Q HA -0.093 4.248 4.340 0.003 0.000 0.200 59 Q C 2.378 178.328 176.000 -0.083 0.000 0.977 59 Q CA 1.511 57.272 55.803 -0.070 0.000 0.841 59 Q CB -0.249 28.465 28.738 -0.040 0.000 0.901 59 Q HN 0.732 nan 8.270 nan 0.000 0.446 60 S N 1.017 116.667 115.700 -0.084 0.000 2.448 60 S HA -0.210 4.261 4.470 0.003 0.000 0.247 60 S C 1.140 175.670 174.600 -0.116 0.000 1.033 60 S CA 1.434 59.583 58.200 -0.086 0.000 1.003 60 S CB -0.290 62.861 63.200 -0.081 0.000 0.786 60 S HN 0.195 nan 8.310 nan 0.000 0.495 61 K N 0.358 120.652 120.400 -0.176 0.000 2.814 61 K HA 0.327 4.649 4.320 0.003 0.000 0.213 61 K C 1.499 178.021 176.600 -0.131 0.000 1.113 61 K CA -0.312 55.853 56.287 -0.202 0.000 1.145 61 K CB 0.248 32.496 32.500 -0.420 0.000 0.948 61 K HN 0.254 nan 8.250 nan 0.000 0.464 62 R N -0.064 120.385 120.500 -0.086 0.000 2.070 62 R HA -0.107 4.235 4.340 0.003 0.000 0.232 62 R C 2.267 178.542 176.300 -0.042 0.000 1.138 62 R CA 1.807 57.873 56.100 -0.057 0.000 0.936 62 R CB -0.397 29.882 30.300 -0.036 0.000 0.839 62 R HN 0.386 nan 8.270 nan 0.000 0.429 63 G N 1.813 110.593 108.800 -0.034 0.000 2.469 63 G HA2 -0.256 3.706 3.960 0.003 0.000 0.220 63 G HA3 -0.256 3.706 3.960 0.003 0.000 0.220 63 G C 1.437 176.317 174.900 -0.034 0.000 1.136 63 G CA 1.133 46.220 45.100 -0.022 0.000 0.759 63 G HN 0.514 nan 8.290 nan 0.000 0.562 64 I N -1.953 118.591 120.570 -0.044 0.000 3.111 64 I HA 0.336 4.508 4.170 0.003 0.000 0.272 64 I C 0.705 176.784 176.117 -0.063 0.000 1.268 64 I CA 0.092 61.356 61.300 -0.060 0.000 1.467 64 I CB -0.041 37.939 38.000 -0.033 0.000 1.087 64 I HN -0.017 nan 8.210 nan 0.000 0.467 65 L N 0.335 121.536 121.223 -0.036 0.000 2.299 65 L HA 0.549 4.891 4.340 0.003 0.000 0.268 65 L C -0.251 176.601 176.870 -0.030 0.000 1.012 65 L CA -0.753 54.077 54.840 -0.017 0.000 0.816 65 L CB 1.827 43.898 42.059 0.019 0.000 1.355 65 L HN -0.135 nan 8.230 nan 0.000 0.457 66 T N 2.086 116.625 114.554 -0.025 0.000 2.930 66 T HA 0.489 4.841 4.350 0.003 0.000 0.313 66 T C -0.423 174.254 174.700 -0.037 0.000 1.019 66 T CA -0.445 61.641 62.100 -0.023 0.000 1.004 66 T CB 0.600 69.458 68.868 -0.017 0.000 0.987 66 T HN 0.209 nan 8.240 nan 0.000 0.456 67 L N 3.293 124.484 121.223 -0.052 0.000 2.375 67 L HA 0.607 4.949 4.340 0.003 0.000 0.271 67 L C 0.420 177.217 176.870 -0.122 0.000 1.107 67 L CA -0.612 54.159 54.840 -0.115 0.000 0.806 67 L CB 0.811 42.772 42.059 -0.163 0.000 1.146 67 L HN 0.350 nan 8.230 nan 0.000 0.447 68 K N 1.945 122.227 120.400 -0.197 0.000 2.464 68 K HA 0.454 4.775 4.320 0.003 0.000 0.253 68 K C -1.720 174.724 176.600 -0.260 0.000 0.933 68 K CA -0.758 55.448 56.287 -0.134 0.000 0.801 68 K CB 2.484 34.945 32.500 -0.065 0.000 1.271 68 K HN 0.270 nan 8.250 nan 0.000 0.430 69 Y N 2.714 122.969 120.300 -0.075 0.000 2.385 69 Y HA 0.163 4.714 4.550 0.002 0.000 0.341 69 Y C -1.333 174.488 175.900 -0.132 0.000 0.965 69 Y CA -1.805 56.233 58.100 -0.103 0.000 1.180 69 Y CB 1.078 39.481 38.460 -0.096 0.000 1.139 69 Y HN 0.474 nan 8.280 nan 0.000 0.502 70 P HA -0.086 nan 4.420 nan 0.000 0.230 70 P C -0.071 177.108 177.300 -0.202 0.000 1.158 70 P CA 1.298 64.299 63.100 -0.165 0.000 0.769 70 P CB 0.781 32.333 31.700 -0.248 0.000 0.807 71 I N 0.131 120.628 120.570 -0.121 0.000 2.406 71 I HA 0.292 4.464 4.170 0.003 0.000 0.290 71 I C 0.549 176.610 176.117 -0.093 0.000 0.999 71 I CA -0.781 60.436 61.300 -0.140 0.000 1.124 71 I CB 2.021 39.939 38.000 -0.136 0.000 1.289 71 I HN -0.178 nan 8.210 nan 0.000 0.441 75 I N 3.005 123.559 120.570 -0.027 0.000 2.529 75 I HA 0.288 4.459 4.170 0.003 0.000 0.284 75 I C 0.411 176.453 176.117 -0.124 0.000 1.082 75 I CA -0.412 60.867 61.300 -0.035 0.000 1.406 75 I CB 1.352 39.354 38.000 0.003 0.000 1.405 75 I HN 0.043 nan 8.210 nan 0.000 0.548 76 I N 5.381 125.819 120.570 -0.220 0.000 2.588 76 I HA 0.006 4.178 4.170 0.003 0.000 0.283 76 I C 1.302 177.130 176.117 -0.482 0.000 1.119 76 I CA 0.345 61.357 61.300 -0.479 0.000 1.419 76 I CB 0.913 38.357 38.000 -0.928 0.000 1.394 76 I HN 0.768 nan 8.210 nan 0.000 0.562 77 T N 0.331 114.633 114.554 -0.420 0.000 3.057 77 T HA 0.045 4.396 4.350 0.003 0.000 0.254 77 T C 0.837 175.415 174.700 -0.204 0.000 0.965 77 T CA -0.159 61.802 62.100 -0.232 0.000 0.978 77 T CB 0.073 68.888 68.868 -0.088 0.000 1.169 77 T HN 0.446 nan 8.240 nan 0.000 0.489 78 N N 0.559 119.119 118.700 -0.234 0.000 3.322 78 N HA 0.212 4.954 4.740 0.003 0.000 0.290 78 N C 0.138 175.574 175.510 -0.123 0.000 1.297 78 N CA -0.681 52.307 53.050 -0.104 0.000 1.167 78 N CB -0.545 37.898 38.487 -0.073 0.000 1.434 78 N HN 0.480 nan 8.380 nan 0.000 0.526 79 W N 1.374 122.676 121.300 0.003 0.000 2.284 79 W HA -0.259 4.403 4.660 0.003 0.000 0.337 79 W C 1.805 178.338 176.519 0.023 0.000 1.322 79 W CA 1.206 58.564 57.345 0.022 0.000 1.245 79 W CB -0.335 29.168 29.460 0.072 0.000 1.141 79 W HN 0.355 nan 8.180 nan 0.000 0.465 80 D N -0.429 120.148 120.400 0.295 0.000 2.280 80 D HA -0.183 4.459 4.640 0.003 0.000 0.206 80 D C 1.336 177.699 176.300 0.105 0.000 0.988 80 D CA 1.720 55.831 54.000 0.184 0.000 0.886 80 D CB -0.440 40.437 40.800 0.127 0.000 0.914 80 D HN 0.325 nan 8.370 nan 0.000 0.473 81 D N -0.549 119.875 120.400 0.039 0.000 2.327 81 D HA -0.016 4.625 4.640 0.003 0.000 0.205 81 D C 1.911 178.151 176.300 -0.101 0.000 0.989 81 D CA 0.063 54.045 54.000 -0.029 0.000 0.873 81 D CB 0.128 40.890 40.800 -0.065 0.000 0.955 81 D HN 0.118 nan 8.370 nan 0.000 0.515 82 M N 1.067 120.556 119.600 -0.184 0.000 2.200 82 M HA -0.065 4.417 4.480 0.003 0.000 0.265 82 M C 1.811 177.933 176.300 -0.296 0.000 1.066 82 M CA 1.326 56.326 55.300 -0.500 0.000 1.127 82 M CB -0.097 32.037 32.600 -0.776 0.000 1.379 82 M HN -0.125 nan 8.290 nan 0.000 0.420 83 E N -0.298 119.984 120.200 0.137 0.000 2.077 83 E HA -0.223 4.129 4.350 0.003 0.000 0.193 83 E C 1.689 178.552 176.600 0.439 0.000 0.989 83 E CA 1.201 57.890 56.400 0.481 0.000 0.800 83 E CB 0.019 29.950 29.700 0.386 0.000 0.746 83 E HN 0.483 nan 8.360 nan 0.000 0.452 84 K N 0.044 120.574 120.400 0.217 0.000 2.365 84 K HA -0.044 4.277 4.320 0.003 0.000 0.199 84 K C 2.006 178.752 176.600 0.244 0.000 1.045 84 K CA 0.481 56.884 56.287 0.193 0.000 0.962 84 K CB 0.136 32.674 32.500 0.064 0.000 0.759 84 K HN 0.278 nan 8.250 nan 0.000 0.469 85 I N -0.436 120.221 120.570 0.146 0.000 2.270 85 I HA -0.215 3.957 4.170 0.003 0.000 0.239 85 I C 2.007 178.322 176.117 0.331 0.000 1.080 85 I CA 0.729 62.102 61.300 0.122 0.000 1.383 85 I CB -0.202 37.695 38.000 -0.173 0.000 1.097 85 I HN 0.278 nan 8.210 nan 0.000 0.420 86 W N 1.080 122.565 121.300 0.309 0.000 2.304 86 W HA -0.289 4.372 4.660 0.002 0.000 0.315 86 W C 2.684 179.473 176.519 0.450 0.000 1.233 86 W CA 1.650 59.123 57.345 0.212 0.000 1.261 86 W CB -1.580 28.019 29.460 0.232 0.000 1.150 86 W HN 0.360 nan 8.180 nan 0.000 0.494 87 H N -0.495 119.165 119.070 0.982 0.000 2.280 87 H HA -0.245 4.313 4.556 0.003 0.000 0.294 87 H C 2.352 178.101 175.328 0.702 0.000 1.064 87 H CA 2.495 59.141 56.048 0.997 0.000 1.208 87 H CB -1.118 29.012 29.762 0.614 0.000 1.365 87 H HN 0.098 nan 8.280 nan 0.000 0.511 88 H N 0.213 119.672 119.070 0.649 0.000 2.368 88 H HA -0.145 4.413 4.556 0.003 0.000 0.292 88 H C 1.793 177.254 175.328 0.222 0.000 1.117 88 H CA 2.304 58.575 56.048 0.372 0.000 1.231 88 H CB -0.267 29.616 29.762 0.202 0.000 1.359 88 H HN 0.405 nan 8.280 nan 0.000 0.490 89 T N 0.711 115.512 114.554 0.412 0.000 2.588 89 T HA -0.142 4.210 4.350 0.003 0.000 0.261 89 T C 1.911 176.624 174.700 0.023 0.000 1.069 89 T CA 1.640 63.855 62.100 0.191 0.000 1.172 89 T CB -0.729 68.224 68.868 0.143 0.000 0.863 89 T HN 0.174 nan 8.240 nan 0.000 0.408 90 F N 0.704 120.690 119.950 0.059 0.000 2.045 90 F HA -0.197 4.332 4.527 0.002 0.000 0.297 90 F C 2.263 177.949 175.800 -0.189 0.000 1.114 90 F CA 1.618 59.517 58.000 -0.169 0.000 1.207 90 F CB -1.025 37.762 39.000 -0.355 0.000 0.964 90 F HN 0.272 nan 8.300 nan 0.000 0.486 91 Y N -1.517 118.838 120.300 0.091 0.000 2.262 91 Y HA 0.018 4.569 4.550 0.002 0.000 0.295 91 Y C 2.167 178.030 175.900 -0.062 0.000 1.121 91 Y CA 1.124 59.225 58.100 0.002 0.000 1.144 91 Y CB -1.185 37.267 38.460 -0.012 0.000 1.043 91 Y HN 0.054 nan 8.280 nan 0.000 0.528 92 N N -0.618 118.086 118.700 0.007 0.000 2.368 92 N HA -0.093 4.649 4.740 0.003 0.000 0.176 92 N C 1.532 176.904 175.510 -0.230 0.000 1.021 92 N CA 0.572 53.481 53.050 -0.236 0.000 0.888 92 N CB 0.224 38.285 38.487 -0.710 0.000 0.995 92 N HN 0.217 nan 8.380 nan 0.000 0.437 93 E N 0.856 120.932 120.200 -0.207 0.000 2.065 93 E HA 0.073 4.424 4.350 0.003 0.000 0.191 93 E C 1.915 178.448 176.600 -0.111 0.000 0.960 93 E CA 0.555 56.846 56.400 -0.182 0.000 0.824 93 E CB -0.092 29.477 29.700 -0.218 0.000 0.793 93 E HN 0.291 nan 8.360 nan 0.000 0.459 94 L N 0.116 121.268 121.223 -0.119 0.000 2.418 94 L HA 0.136 4.477 4.340 0.003 0.000 0.218 94 L C 0.343 177.232 176.870 0.031 0.000 1.125 94 L CA 0.126 54.889 54.840 -0.129 0.000 0.835 94 L CB -0.094 41.764 42.059 -0.336 0.000 0.953 94 L HN 0.066 nan 8.230 nan 0.000 0.454 95 R N 0.161 120.666 120.500 0.009 0.000 3.336 95 R HA -0.133 4.208 4.340 0.003 0.000 0.260 95 R C -0.697 175.618 176.300 0.025 0.000 1.032 95 R CA 0.572 56.694 56.100 0.037 0.000 0.693 95 R CB -1.977 28.355 30.300 0.054 0.000 1.134 95 R HN 0.341 nan 8.270 nan 0.000 0.433 96 V N -4.138 115.737 119.914 -0.064 0.000 3.141 96 V HA 0.943 5.064 4.120 0.003 0.000 0.312 96 V C -0.180 175.713 176.094 -0.334 0.000 1.157 96 V CA -0.553 61.644 62.300 -0.173 0.000 1.041 96 V CB 2.413 34.072 31.823 -0.273 0.000 1.071 96 V HN 0.179 nan 8.190 nan 0.000 0.441 97 A N 2.103 124.739 122.820 -0.305 0.000 2.444 97 A HA 0.745 5.066 4.320 0.003 0.000 0.332 97 A C -1.410 175.998 177.584 -0.292 0.000 1.430 97 A CA -1.581 50.267 52.037 -0.315 0.000 0.975 97 A CB 0.328 19.274 19.000 -0.090 0.000 1.147 97 A HN 0.773 nan 8.150 nan 0.000 0.524 98 P HA -0.349 nan 4.420 nan 0.000 0.222 98 P C 1.407 178.550 177.300 -0.261 0.000 1.159 98 P CA 2.254 64.953 63.100 -0.668 0.000 0.920 98 P CB 0.124 31.103 31.700 -1.202 0.000 0.793 99 E N 0.678 120.783 120.200 -0.158 0.000 2.233 99 E HA -0.248 4.103 4.350 0.003 0.000 0.199 99 E C 0.911 177.510 176.600 -0.002 0.000 1.004 99 E CA 1.508 57.885 56.400 -0.039 0.000 0.819 99 E CB -0.825 28.874 29.700 -0.002 0.000 0.738 99 E HN 0.494 nan 8.360 nan 0.000 0.478 100 E N -0.180 120.054 120.200 0.056 0.000 2.815 100 E HA 0.247 4.598 4.350 0.003 0.000 0.211 100 E C -0.964 175.600 176.600 -0.061 0.000 1.004 100 E CA -0.583 55.835 56.400 0.030 0.000 1.173 100 E CB 0.122 29.842 29.700 0.032 0.000 1.163 100 E HN 0.256 nan 8.360 nan 0.000 0.449 101 H N -0.159 118.850 119.070 -0.101 0.000 2.966 101 H HA 0.336 4.894 4.556 0.002 0.000 0.347 101 H C -2.752 172.473 175.328 -0.172 0.000 1.048 101 H CA -1.822 54.174 56.048 -0.086 0.000 1.295 101 H CB 1.798 31.566 29.762 0.009 0.000 1.744 101 H HN 0.070 nan 8.280 nan 0.000 0.513 102 P HA 0.165 nan 4.420 nan 0.000 0.271 102 P C -0.659 176.519 177.300 -0.202 0.000 1.233 102 P CA -0.102 62.621 63.100 -0.627 0.000 0.789 102 P CB 0.727 31.647 31.700 -1.301 0.000 0.951 103 T N 1.700 116.223 114.554 -0.053 0.000 3.335 103 T HA 0.274 4.626 4.350 0.003 0.000 0.321 103 T C -1.110 173.891 174.700 0.501 0.000 0.960 103 T CA -0.363 61.897 62.100 0.267 0.000 1.034 103 T CB 0.361 69.301 68.868 0.120 0.000 1.040 103 T HN 0.112 nan 8.240 nan 0.000 0.454 104 L N 5.065 126.582 121.223 0.490 0.000 2.283 104 L HA 0.603 4.945 4.340 0.003 0.000 0.287 104 L C -0.838 176.118 176.870 0.143 0.000 1.073 104 L CA -0.285 54.753 54.840 0.329 0.000 0.822 104 L CB -0.167 41.997 42.059 0.175 0.000 1.186 104 L HN 0.604 nan 8.230 nan 0.000 0.436 105 L N 3.536 124.817 121.223 0.097 0.000 2.365 105 L HA 0.705 5.047 4.340 0.003 0.000 0.267 105 L C 0.258 177.148 176.870 0.033 0.000 1.033 105 L CA -0.552 54.307 54.840 0.031 0.000 0.802 105 L CB 2.014 44.049 42.059 -0.040 0.000 1.267 105 L HN 0.730 nan 8.230 nan 0.000 0.457 106 T N -1.620 112.966 114.554 0.053 0.000 2.861 106 T HA 0.536 4.888 4.350 0.003 0.000 0.287 106 T C -0.911 173.817 174.700 0.047 0.000 1.003 106 T CA -0.828 61.294 62.100 0.037 0.000 0.977 106 T CB 1.647 70.544 68.868 0.049 0.000 0.996 106 T HN 0.669 nan 8.240 nan 0.000 0.448 107 E N 2.578 122.785 120.200 0.011 0.000 2.199 107 E HA 0.674 5.026 4.350 0.003 0.000 0.269 107 E C -0.242 176.357 176.600 -0.002 0.000 0.899 107 E CA -1.404 55.004 56.400 0.013 0.000 0.772 107 E CB 1.873 31.562 29.700 -0.018 0.000 1.155 107 E HN 0.858 nan 8.360 nan 0.000 0.408 108 A N 4.028 126.857 122.820 0.015 0.000 2.425 108 A HA 0.355 4.677 4.320 0.003 0.000 0.242 108 A C -2.191 175.353 177.584 -0.067 0.000 1.077 108 A CA -1.192 50.854 52.037 0.015 0.000 0.781 108 A CB -0.361 18.698 19.000 0.097 0.000 1.020 108 A HN 0.565 nan 8.150 nan 0.000 0.494 109 P HA 0.170 nan 4.420 nan 0.000 0.266 109 P C -0.063 177.116 177.300 -0.202 0.000 1.193 109 P CA 0.468 63.407 63.100 -0.267 0.000 0.770 109 P CB 0.115 31.520 31.700 -0.491 0.000 0.836 110 L N -1.799 119.348 121.223 -0.128 0.000 3.730 110 L HA -0.250 4.091 4.340 0.003 0.000 0.410 110 L C 0.279 177.138 176.870 -0.018 0.000 1.234 110 L CA -0.129 54.672 54.840 -0.064 0.000 0.911 110 L CB -2.030 39.993 42.059 -0.059 0.000 1.942 110 L HN 0.479 nan 8.230 nan 0.000 0.860 111 N N 1.659 120.348 118.700 -0.019 0.000 2.452 111 N HA 0.333 5.075 4.740 0.003 0.000 0.266 111 N C -2.138 173.399 175.510 0.045 0.000 1.175 111 N CA -1.106 51.958 53.050 0.022 0.000 0.945 111 N CB 0.833 39.325 38.487 0.009 0.000 1.063 111 N HN -0.020 nan 8.380 nan 0.000 0.472 112 P HA 0.012 nan 4.420 nan 0.000 0.268 112 P C 0.349 177.723 177.300 0.123 0.000 1.205 112 P CA -0.141 63.015 63.100 0.092 0.000 0.771 112 P CB 0.607 32.373 31.700 0.112 0.000 0.858 113 K N 2.742 123.220 120.400 0.130 0.000 2.034 113 K HA -0.275 4.047 4.320 0.003 0.000 0.214 113 K C 1.713 178.427 176.600 0.191 0.000 1.051 113 K CA 2.111 58.532 56.287 0.224 0.000 0.931 113 K CB -1.254 31.319 32.500 0.122 0.000 0.715 113 K HN 0.317 nan 8.250 nan 0.000 0.446 114 A N 1.384 124.283 122.820 0.132 0.000 1.933 114 A HA -0.200 4.122 4.320 0.003 0.000 0.218 114 A C 1.827 179.467 177.584 0.094 0.000 1.175 114 A CA 2.005 54.096 52.037 0.090 0.000 0.628 114 A CB -0.855 18.184 19.000 0.065 0.000 0.814 114 A HN 0.553 nan 8.150 nan 0.000 0.444 115 N N -0.817 118.004 118.700 0.203 0.000 2.142 115 N HA -0.113 4.628 4.740 0.003 0.000 0.186 115 N C 1.878 177.573 175.510 0.308 0.000 1.023 115 N CA 1.382 54.673 53.050 0.402 0.000 0.852 115 N CB -0.263 38.475 38.487 0.417 0.000 0.998 115 N HN 0.530 nan 8.380 nan 0.000 0.424 116 R N 0.959 121.554 120.500 0.158 0.000 2.080 116 R HA -0.109 4.232 4.340 0.003 0.000 0.236 116 R C 1.726 178.031 176.300 0.008 0.000 1.137 116 R CA 1.589 57.721 56.100 0.053 0.000 0.943 116 R CB -0.049 30.220 30.300 -0.052 0.000 0.846 116 R HN 0.333 nan 8.270 nan 0.000 0.431 117 E N -0.051 120.142 120.200 -0.012 0.000 2.031 117 E HA -0.240 4.112 4.350 0.003 0.000 0.193 117 E C 1.918 178.493 176.600 -0.042 0.000 0.994 117 E CA 1.417 57.803 56.400 -0.025 0.000 0.800 117 E CB -0.018 29.694 29.700 0.020 0.000 0.752 117 E HN 0.067 nan 8.360 nan 0.000 0.447 118 K N 1.219 121.552 120.400 -0.110 0.000 2.034 118 K HA -0.240 4.082 4.320 0.003 0.000 0.214 118 K C 2.091 178.606 176.600 -0.140 0.000 1.051 118 K CA 1.956 58.057 56.287 -0.310 0.000 0.931 118 K CB -0.352 31.613 32.500 -0.891 0.000 0.715 118 K HN 0.118 nan 8.250 nan 0.000 0.446 119 M N -0.033 119.625 119.600 0.097 0.000 2.082 119 M HA -0.235 4.247 4.480 0.003 0.000 0.258 119 M C 1.691 177.983 176.300 -0.013 0.000 1.069 119 M CA 2.338 57.808 55.300 0.282 0.000 1.102 119 M CB -0.575 32.262 32.600 0.395 0.000 1.336 119 M HN 0.258 nan 8.290 nan 0.000 0.404 120 T N 0.576 115.092 114.554 -0.063 0.000 2.516 120 T HA -0.337 4.015 4.350 0.003 0.000 0.261 120 T C 1.514 176.100 174.700 -0.190 0.000 1.130 120 T CA 2.290 64.292 62.100 -0.163 0.000 1.193 120 T CB -0.587 68.211 68.868 -0.117 0.000 0.864 120 T HN 0.624 nan 8.240 nan 0.000 0.410 121 Q N 0.401 120.134 119.800 -0.111 0.000 2.007 121 Q HA -0.242 4.100 4.340 0.003 0.000 0.214 121 Q C 2.270 178.277 176.000 0.012 0.000 1.031 121 Q CA 2.632 58.416 55.803 -0.033 0.000 0.886 121 Q CB -0.584 28.177 28.738 0.038 0.000 0.992 121 Q HN 0.642 nan 8.270 nan 0.000 0.415 122 I N 0.025 120.628 120.570 0.055 0.000 2.181 122 I HA -0.374 3.798 4.170 0.003 0.000 0.247 122 I C 2.625 178.855 176.117 0.188 0.000 1.081 122 I CA 1.253 62.645 61.300 0.153 0.000 1.340 122 I CB -0.515 37.677 38.000 0.320 0.000 1.036 122 I HN 0.436 nan 8.210 nan 0.000 0.417 123 M N -0.103 119.504 119.600 0.012 0.000 2.067 123 M HA -0.175 4.307 4.480 0.003 0.000 0.260 123 M C 2.412 178.660 176.300 -0.087 0.000 1.069 123 M CA 2.086 57.330 55.300 -0.094 0.000 1.117 123 M CB -0.968 31.360 32.600 -0.453 0.000 1.334 123 M HN 0.150 nan 8.290 nan 0.000 0.407 124 F N 0.542 120.444 119.950 -0.081 0.000 2.149 124 F HA -0.076 4.453 4.527 0.003 0.000 0.294 124 F C 2.458 178.287 175.800 0.047 0.000 1.095 124 F CA 1.110 59.071 58.000 -0.065 0.000 1.276 124 F CB -0.795 38.052 39.000 -0.255 0.000 1.023 124 F HN 0.266 nan 8.300 nan 0.000 0.480 125 E N -0.986 119.374 120.200 0.268 0.000 2.112 125 E HA -0.087 4.264 4.350 0.003 0.000 0.190 125 E C 1.909 178.571 176.600 0.103 0.000 0.979 125 E CA 1.595 58.120 56.400 0.207 0.000 0.814 125 E CB -0.150 29.677 29.700 0.213 0.000 0.762 125 E HN 0.295 nan 8.360 nan 0.000 0.460 126 T N -0.116 114.471 114.554 0.055 0.000 2.983 126 T HA 0.043 4.395 4.350 0.003 0.000 0.250 126 T C 1.138 175.731 174.700 -0.177 0.000 1.037 126 T CA 0.466 62.510 62.100 -0.094 0.000 1.142 126 T CB -0.038 68.709 68.868 -0.202 0.000 0.876 126 T HN 0.027 nan 8.240 nan 0.000 0.455 127 F N 1.488 121.446 119.950 0.013 0.000 2.749 127 F HA 0.371 4.900 4.527 0.003 0.000 0.300 127 F C 1.164 176.900 175.800 -0.107 0.000 1.103 127 F CA -0.602 57.341 58.000 -0.096 0.000 1.342 127 F CB -0.306 38.533 39.000 -0.269 0.000 1.098 127 F HN 0.036 nan 8.300 nan 0.000 0.586 128 N N 1.677 120.467 118.700 0.150 0.000 2.689 128 N HA -0.188 4.553 4.740 0.003 0.000 0.263 128 N C -0.373 175.208 175.510 0.118 0.000 0.987 128 N CA 0.686 53.832 53.050 0.161 0.000 0.782 128 N CB -0.958 37.592 38.487 0.106 0.000 0.903 128 N HN 0.175 nan 8.380 nan 0.000 0.547 129 V N -1.085 118.883 119.914 0.089 0.000 3.003 129 V HA 0.422 4.544 4.120 0.003 0.000 0.305 129 V C -0.603 175.600 176.094 0.181 0.000 1.078 129 V CA -0.793 61.502 62.300 -0.008 0.000 1.083 129 V CB 1.056 32.753 31.823 -0.210 0.000 1.039 129 V HN 0.113 nan 8.190 nan 0.000 0.481 130 P HA 0.119 nan 4.420 nan 0.000 0.217 130 P C 0.361 177.752 177.300 0.152 0.000 1.151 130 P CA 1.981 65.112 63.100 0.053 0.000 0.828 130 P CB 0.334 31.986 31.700 -0.081 0.000 0.788 131 A N -1.141 121.732 122.820 0.089 0.000 2.597 131 A HA 0.737 5.059 4.320 0.003 0.000 0.292 131 A C -1.295 176.230 177.584 -0.098 0.000 1.057 131 A CA -0.560 51.573 52.037 0.159 0.000 0.674 131 A CB 1.001 19.910 19.000 -0.150 0.000 1.278 131 A HN 0.125 nan 8.150 nan 0.000 0.416 132 M N -0.245 119.432 119.600 0.129 0.000 2.643 132 M HA 0.827 5.309 4.480 0.003 0.000 0.276 132 M C -1.369 175.254 176.300 0.538 0.000 1.200 132 M CA -0.503 54.915 55.300 0.197 0.000 0.863 132 M CB 1.059 33.477 32.600 -0.304 0.000 1.711 132 M HN 1.122 nan 8.290 nan 0.000 0.492 133 Y N 0.065 120.616 120.300 0.417 0.000 2.638 133 Y HA 0.918 5.469 4.550 0.003 0.000 0.339 133 Y C -1.873 174.096 175.900 0.115 0.000 1.084 133 Y CA -1.314 56.920 58.100 0.223 0.000 1.068 133 Y CB 2.196 40.725 38.460 0.116 0.000 1.294 133 Y HN 0.777 nan 8.280 nan 0.000 0.480 134 V N 3.094 122.685 119.914 -0.537 0.000 2.577 134 V HA 0.840 4.961 4.120 0.003 0.000 0.303 134 V C -0.853 175.004 176.094 -0.394 0.000 1.042 134 V CA -0.533 61.568 62.300 -0.332 0.000 0.872 134 V CB 1.317 32.982 31.823 -0.263 0.000 0.998 134 V HN 0.914 nan 8.190 nan 0.000 0.423 135 A N 5.239 128.009 122.820 -0.083 0.000 2.355 135 A HA 0.829 5.151 4.320 0.003 0.000 0.324 135 A C -0.547 177.030 177.584 -0.012 0.000 1.117 135 A CA -0.675 51.383 52.037 0.034 0.000 0.785 135 A CB 0.967 20.028 19.000 0.102 0.000 1.254 135 A HN 0.785 nan 8.150 nan 0.000 0.453 136 I N 2.662 123.233 120.570 0.002 0.000 2.436 136 I HA -0.039 4.133 4.170 0.003 0.000 0.289 136 I C 1.467 177.564 176.117 -0.035 0.000 1.083 136 I CA 0.109 61.390 61.300 -0.032 0.000 1.372 136 I CB 1.041 39.024 38.000 -0.029 0.000 1.408 136 I HN 0.891 nan 8.210 nan 0.000 0.516 137 Q N 4.461 124.248 119.800 -0.022 0.000 2.294 137 Q HA -0.323 4.019 4.340 0.003 0.000 0.215 137 Q C 1.999 177.983 176.000 -0.027 0.000 1.000 137 Q CA 2.125 57.924 55.803 -0.007 0.000 0.916 137 Q CB -0.167 28.583 28.738 0.020 0.000 0.932 137 Q HN 0.908 nan 8.270 nan 0.000 0.420 138 A N 0.285 123.075 122.820 -0.050 0.000 1.831 138 A HA -0.091 4.231 4.320 0.003 0.000 0.213 138 A C 2.309 179.817 177.584 -0.127 0.000 1.223 138 A CA 1.095 53.092 52.037 -0.068 0.000 0.604 138 A CB -0.849 18.107 19.000 -0.072 0.000 0.878 138 A HN 0.173 nan 8.150 nan 0.000 0.450 139 V N 1.088 120.896 119.914 -0.177 0.000 2.280 139 V HA -0.391 3.730 4.120 0.003 0.000 0.258 139 V C 2.577 178.329 176.094 -0.569 0.000 1.081 139 V CA 2.343 64.405 62.300 -0.396 0.000 1.070 139 V CB -1.240 30.351 31.823 -0.386 0.000 0.666 139 V HN 0.549 nan 8.190 nan 0.000 0.450 140 L N -0.325 120.696 121.223 -0.337 0.000 1.955 140 L HA -0.214 4.128 4.340 0.003 0.000 0.213 140 L C 2.657 179.455 176.870 -0.120 0.000 1.072 140 L CA 2.155 56.871 54.840 -0.206 0.000 0.755 140 L CB -1.296 40.703 42.059 -0.100 0.000 0.888 140 L HN 0.332 nan 8.230 nan 0.000 0.432 141 S N 0.249 115.904 115.700 -0.076 0.000 2.408 141 S HA -0.278 4.193 4.470 0.003 0.000 0.241 141 S C 1.833 176.419 174.600 -0.023 0.000 1.080 141 S CA 2.216 60.399 58.200 -0.028 0.000 1.109 141 S CB -0.566 62.619 63.200 -0.025 0.000 0.966 141 S HN 0.281 nan 8.310 nan 0.000 0.449 142 L N 0.321 121.502 121.223 -0.069 0.000 2.027 142 L HA -0.004 4.338 4.340 0.003 0.000 0.206 142 L C 2.005 178.916 176.870 0.068 0.000 1.074 142 L CA 1.774 56.597 54.840 -0.029 0.000 0.745 142 L CB -0.998 41.014 42.059 -0.080 0.000 0.898 142 L HN 0.262 nan 8.230 nan 0.000 0.433 143 Y N 0.206 120.474 120.300 -0.054 0.000 2.207 143 Y HA -0.183 4.368 4.550 0.002 0.000 0.287 143 Y C 2.646 178.506 175.900 -0.067 0.000 1.156 143 Y CA 0.648 58.701 58.100 -0.078 0.000 1.182 143 Y CB -1.610 36.783 38.460 -0.113 0.000 0.979 143 Y HN 0.310 nan 8.280 nan 0.000 0.521 144 A N 0.011 122.899 122.820 0.113 0.000 1.927 144 A HA -0.244 4.078 4.320 0.003 0.000 0.220 144 A C 2.321 179.933 177.584 0.046 0.000 1.185 144 A CA 2.464 54.535 52.037 0.057 0.000 0.639 144 A CB -1.074 17.955 19.000 0.047 0.000 0.820 144 A HN 0.471 nan 8.150 nan 0.000 0.451 145 S N -1.750 113.979 115.700 0.048 0.000 2.671 145 S HA 0.401 4.872 4.470 0.003 0.000 0.220 145 S C 1.186 175.803 174.600 0.030 0.000 0.951 145 S CA 0.917 59.139 58.200 0.035 0.000 0.932 145 S CB -0.497 62.722 63.200 0.032 0.000 0.777 145 S HN 2.032 nan 8.310 nan 0.000 0.508 146 G N 1.162 109.981 108.800 0.031 0.000 2.182 146 G HA2 -0.247 3.714 3.960 0.003 0.000 0.248 146 G HA3 -0.247 3.714 3.960 0.003 0.000 0.248 146 G C -0.117 174.791 174.900 0.012 0.000 1.042 146 G CA -0.170 44.934 45.100 0.006 0.000 0.775 146 G HN 0.619 nan 8.290 nan 0.000 0.501 147 R N -0.763 119.766 120.500 0.048 0.000 2.599 147 R HA 0.619 4.960 4.340 0.003 0.000 0.295 147 R C 1.140 177.497 176.300 0.095 0.000 0.963 147 R CA -0.077 56.052 56.100 0.047 0.000 0.883 147 R CB 1.270 31.596 30.300 0.044 0.000 1.171 147 R HN 0.281 nan 8.270 nan 0.000 0.450 148 T N -2.638 111.944 114.554 0.046 0.000 3.092 148 T HA 0.196 4.548 4.350 0.003 0.000 0.258 148 T C 0.296 175.013 174.700 0.028 0.000 1.031 148 T CA -0.068 62.070 62.100 0.063 0.000 0.925 148 T CB 0.345 69.178 68.868 -0.058 0.000 1.036 148 T HN 0.424 nan 8.240 nan 0.000 0.544 149 T N 0.151 114.727 114.554 0.036 0.000 2.889 149 T HA 0.704 5.055 4.350 0.003 0.000 0.315 149 T C -0.453 174.273 174.700 0.044 0.000 1.291 149 T CA -0.199 61.928 62.100 0.046 0.000 1.028 149 T CB 1.838 70.752 68.868 0.076 0.000 1.235 149 T HN 0.736 nan 8.240 nan 0.000 0.491 150 G N 0.530 109.354 108.800 0.038 0.000 2.353 150 G HA2 0.361 4.323 3.960 0.003 0.000 0.308 150 G HA3 0.361 4.323 3.960 0.003 0.000 0.308 150 G C -1.885 173.015 174.900 -0.000 0.000 1.418 150 G CA -0.894 44.219 45.100 0.022 0.000 0.966 150 G HN 0.926 nan 8.290 nan 0.000 0.638 151 I N 1.811 122.373 120.570 -0.012 0.000 2.442 151 I HA 0.505 4.676 4.170 0.003 0.000 0.279 151 I C 0.147 176.253 176.117 -0.019 0.000 1.081 151 I CA -0.783 60.499 61.300 -0.030 0.000 1.197 151 I CB 0.365 38.329 38.000 -0.059 0.000 1.394 151 I HN 0.364 nan 8.210 nan 0.000 0.488 152 V N 6.992 126.894 119.914 -0.020 0.000 2.843 152 V HA 0.022 4.144 4.120 0.003 0.000 0.305 152 V C 0.153 176.243 176.094 -0.007 0.000 1.065 152 V CA -0.294 61.998 62.300 -0.014 0.000 1.116 152 V CB 1.461 33.268 31.823 -0.026 0.000 0.968 152 V HN 0.570 nan 8.190 nan 0.000 0.487 153 L N 4.318 125.542 121.223 0.001 0.000 2.387 153 L HA 0.440 4.782 4.340 0.003 0.000 0.259 153 L C -0.082 176.790 176.870 0.004 0.000 1.050 153 L CA 0.200 55.044 54.840 0.005 0.000 0.922 153 L CB 0.674 42.735 42.059 0.002 0.000 1.280 153 L HN 0.655 nan 8.230 nan 0.000 0.449 154 D N 2.038 122.453 120.400 0.025 0.000 2.317 154 D HA 0.129 4.771 4.640 0.003 0.000 0.252 154 D C -0.808 175.490 176.300 -0.003 0.000 1.174 154 D CA 0.289 54.303 54.000 0.022 0.000 0.866 154 D CB 1.303 42.141 40.800 0.063 0.000 1.127 154 D HN 0.431 nan 8.370 nan 0.000 0.467 155 S N 2.678 118.358 115.700 -0.034 0.000 2.389 155 S HA 0.506 4.977 4.470 0.003 0.000 0.201 155 S C 0.297 174.854 174.600 -0.071 0.000 1.422 155 S CA -0.610 57.552 58.200 -0.064 0.000 1.216 155 S CB 0.515 63.676 63.200 -0.065 0.000 1.130 155 S HN 0.552 nan 8.310 nan 0.000 0.465 156 G N 2.296 111.049 108.800 -0.077 0.000 3.348 156 G HA2 0.189 4.151 3.960 0.003 0.000 0.180 156 G HA3 0.189 4.151 3.960 0.003 0.000 0.180 156 G C 0.394 175.238 174.900 -0.093 0.000 1.915 156 G CA 0.478 45.530 45.100 -0.081 0.000 0.937 156 G HN 0.606 nan 8.290 nan 0.000 0.564 157 D N -2.063 118.277 120.400 -0.100 0.000 2.514 157 D HA 0.182 4.824 4.640 0.003 0.000 0.249 157 D C 2.162 178.384 176.300 -0.131 0.000 1.036 157 D CA 1.061 54.995 54.000 -0.111 0.000 0.911 157 D CB 0.158 40.889 40.800 -0.115 0.000 1.145 157 D HN 0.357 nan 8.370 nan 0.000 0.495 158 G N 0.354 109.071 108.800 -0.138 0.000 2.664 158 G HA2 0.149 4.110 3.960 0.003 0.000 0.216 158 G HA3 0.149 4.110 3.960 0.003 0.000 0.216 158 G C 0.376 175.180 174.900 -0.159 0.000 1.243 158 G CA 0.432 45.440 45.100 -0.153 0.000 0.859 158 G HN 0.207 nan 8.290 nan 0.000 0.574 159 V N 0.204 120.008 119.914 -0.182 0.000 2.973 159 V HA 0.710 4.832 4.120 0.003 0.000 0.314 159 V C -0.685 175.245 176.094 -0.273 0.000 1.066 159 V CA -0.353 61.783 62.300 -0.274 0.000 1.021 159 V CB 2.121 33.692 31.823 -0.419 0.000 1.076 159 V HN 0.215 nan 8.190 nan 0.000 0.462 160 T N 3.771 118.124 114.554 -0.334 0.000 2.847 160 T HA 0.538 4.889 4.350 0.003 0.000 0.291 160 T C -1.170 173.403 174.700 -0.211 0.000 0.998 160 T CA -0.106 61.865 62.100 -0.214 0.000 0.967 160 T CB 0.255 69.032 68.868 -0.152 0.000 0.954 160 T HN 0.861 nan 8.240 nan 0.000 0.441 161 H N 2.203 121.242 119.070 -0.051 0.000 2.538 161 H HA 0.435 4.993 4.556 0.002 0.000 0.353 161 H C -0.228 175.073 175.328 -0.044 0.000 1.109 161 H CA -1.066 54.955 56.048 -0.045 0.000 1.192 161 H CB 1.268 31.006 29.762 -0.041 0.000 1.555 161 H HN 0.342 nan 8.280 nan 0.000 0.518 162 N N 2.472 121.228 118.700 0.095 0.000 2.419 162 N HA 0.272 5.014 4.740 0.003 0.000 0.277 162 N C -1.206 174.297 175.510 -0.012 0.000 1.006 162 N CA -0.283 52.780 53.050 0.022 0.000 0.923 162 N CB 2.345 40.834 38.487 0.004 0.000 1.140 162 N HN 0.170 nan 8.380 nan 0.000 0.488 163 V N 4.228 124.125 119.914 -0.028 0.000 2.577 163 V HA 0.495 4.617 4.120 0.003 0.000 0.303 163 V C -2.330 173.732 176.094 -0.053 0.000 1.042 163 V CA -1.496 60.771 62.300 -0.054 0.000 0.872 163 V CB 2.672 34.457 31.823 -0.063 0.000 0.998 163 V HN 0.539 nan 8.190 nan 0.000 0.423 164 P HA 0.724 nan 4.420 nan 0.000 0.296 164 P C -1.309 175.976 177.300 -0.024 0.000 1.301 164 P CA -0.635 62.431 63.100 -0.057 0.000 0.862 164 P CB 2.215 33.859 31.700 -0.093 0.000 1.046 165 I N 2.960 123.539 120.570 0.016 0.000 2.649 165 I HA 0.315 4.487 4.170 0.003 0.000 0.289 165 I C -1.265 174.930 176.117 0.131 0.000 1.222 165 I CA -0.850 60.485 61.300 0.059 0.000 1.046 165 I CB 2.340 40.347 38.000 0.012 0.000 1.272 165 I HN 0.289 nan 8.210 nan 0.000 0.425 166 Y N 5.437 125.745 120.300 0.013 0.000 2.350 166 Y HA 0.378 4.930 4.550 0.003 0.000 0.338 166 Y C 0.319 176.210 175.900 -0.015 0.000 0.961 166 Y CA -0.773 57.332 58.100 0.009 0.000 1.100 166 Y CB 1.299 39.775 38.460 0.027 0.000 1.179 166 Y HN 0.724 nan 8.280 nan 0.000 0.454 167 E N 4.627 124.514 120.200 -0.522 0.000 2.269 167 E HA -0.304 4.048 4.350 0.003 0.000 0.223 167 E C 1.032 177.352 176.600 -0.468 0.000 1.244 167 E CA 0.945 57.003 56.400 -0.569 0.000 0.713 167 E CB -1.420 27.755 29.700 -0.875 0.000 1.178 167 E HN 1.281 nan 8.360 nan 0.000 0.370 168 G N -1.035 107.592 108.800 -0.288 0.000 2.527 168 G HA2 -0.357 3.605 3.960 0.003 0.000 0.218 168 G HA3 -0.357 3.605 3.960 0.003 0.000 0.218 168 G C -0.045 174.680 174.900 -0.291 0.000 1.177 168 G CA 0.155 45.059 45.100 -0.328 0.000 0.695 168 G HN 0.233 nan 8.290 nan 0.000 0.517 169 Y N 2.061 122.316 120.300 -0.074 0.000 2.304 169 Y HA 0.728 5.279 4.550 0.003 0.000 0.327 169 Y C 0.984 176.950 175.900 0.110 0.000 1.209 169 Y CA -0.594 57.564 58.100 0.096 0.000 1.299 169 Y CB 0.887 39.432 38.460 0.142 0.000 1.249 169 Y HN 0.599 nan 8.280 nan 0.000 0.519 170 A N 2.358 125.379 122.820 0.335 0.000 2.239 170 A HA 0.785 5.106 4.320 0.003 0.000 0.303 170 A C -0.974 176.660 177.584 0.083 0.000 1.114 170 A CA -0.760 51.360 52.037 0.139 0.000 0.871 170 A CB 0.447 19.496 19.000 0.082 0.000 1.201 170 A HN 0.766 nan 8.150 nan 0.000 0.506 171 L N 0.856 122.053 121.223 -0.044 0.000 2.417 171 L HA 0.324 4.666 4.340 0.003 0.000 0.259 171 L C -1.709 175.032 176.870 -0.214 0.000 1.023 171 L CA -1.463 53.273 54.840 -0.173 0.000 0.901 171 L CB 2.119 43.962 42.059 -0.360 0.000 1.227 171 L HN 0.581 nan 8.230 nan 0.000 0.454 172 P HA -0.189 nan 4.420 nan 0.000 0.229 172 P C 0.963 178.252 177.300 -0.019 0.000 1.150 172 P CA 1.321 64.383 63.100 -0.063 0.000 0.765 172 P CB -0.124 31.558 31.700 -0.030 0.000 0.783 173 H N -1.323 117.741 119.070 -0.010 0.000 2.525 173 H HA 0.356 4.914 4.556 0.003 0.000 0.275 173 H C 1.153 176.473 175.328 -0.014 0.000 0.984 173 H CA 0.571 56.612 56.048 -0.011 0.000 1.264 173 H CB 0.048 29.804 29.762 -0.010 0.000 1.432 173 H HN 0.021 nan 8.280 nan 0.000 0.549 174 A N 1.610 124.279 122.820 -0.251 0.000 2.423 174 A HA 0.310 4.632 4.320 0.003 0.000 0.246 174 A C 0.594 178.129 177.584 -0.082 0.000 1.278 174 A CA -0.478 51.494 52.037 -0.109 0.000 0.903 174 A CB -0.126 18.718 19.000 -0.260 0.000 0.997 174 A HN 0.262 nan 8.150 nan 0.000 0.510 175 I N 1.619 122.147 120.570 -0.071 0.000 2.342 175 I HA 0.317 4.489 4.170 0.003 0.000 0.291 175 I C -0.399 175.715 176.117 -0.005 0.000 1.010 175 I CA 0.063 61.331 61.300 -0.054 0.000 1.308 175 I CB 1.264 39.211 38.000 -0.089 0.000 1.400 175 I HN 0.330 nan 8.210 nan 0.000 0.488 176 M N 6.613 126.224 119.600 0.018 0.000 2.263 176 M HA 0.536 5.018 4.480 0.003 0.000 0.295 176 M C -0.545 175.807 176.300 0.087 0.000 1.028 176 M CA -0.692 54.632 55.300 0.041 0.000 0.921 176 M CB 2.259 34.871 32.600 0.021 0.000 1.601 176 M HN 0.429 nan 8.290 nan 0.000 0.440 177 R N 2.366 122.923 120.500 0.094 0.000 2.500 177 R HA 0.775 5.117 4.340 0.003 0.000 0.277 177 R C -1.602 174.689 176.300 -0.016 0.000 1.026 177 R CA -0.613 55.538 56.100 0.084 0.000 1.058 177 R CB 1.203 31.555 30.300 0.087 0.000 1.078 177 R HN 0.781 nan 8.270 nan 0.000 0.509 178 L N 3.550 124.721 121.223 -0.087 0.000 2.485 178 L HA 0.322 4.663 4.340 0.003 0.000 0.260 178 L C -1.076 175.713 176.870 -0.135 0.000 0.998 178 L CA -0.082 54.700 54.840 -0.097 0.000 0.883 178 L CB 1.753 43.755 42.059 -0.094 0.000 1.196 178 L HN 0.765 nan 8.230 nan 0.000 0.443 179 D N 4.097 124.430 120.400 -0.112 0.000 2.636 179 D HA 0.039 4.680 4.640 0.003 0.000 0.256 179 D C -0.348 175.888 176.300 -0.107 0.000 1.280 179 D CA 0.545 54.475 54.000 -0.115 0.000 0.910 179 D CB 0.034 40.784 40.800 -0.084 0.000 1.045 179 D HN 0.281 nan 8.370 nan 0.000 0.472 180 L N -0.237 120.916 121.223 -0.117 0.000 2.406 180 L HA 0.618 4.959 4.340 0.003 0.000 0.272 180 L C -0.859 175.938 176.870 -0.122 0.000 0.980 180 L CA -0.327 54.446 54.840 -0.112 0.000 0.831 180 L CB 1.752 43.742 42.059 -0.115 0.000 1.253 180 L HN -0.049 nan 8.230 nan 0.000 0.406 181 A N 3.338 126.093 122.820 -0.108 0.000 4.812 181 A HA 0.669 4.991 4.320 0.003 0.000 0.246 181 A C 0.869 178.415 177.584 -0.063 0.000 0.986 181 A CA 0.013 51.993 52.037 -0.095 0.000 0.616 181 A CB -0.536 18.397 19.000 -0.111 0.000 1.826 181 A HN 0.963 nan 8.150 nan 0.000 0.887 182 G N -0.011 108.754 108.800 -0.057 0.000 2.721 182 G HA2 -0.289 3.672 3.960 0.003 0.000 0.218 182 G HA3 -0.289 3.672 3.960 0.003 0.000 0.218 182 G C 1.515 176.388 174.900 -0.044 0.000 1.265 182 G CA 1.973 47.048 45.100 -0.041 0.000 0.796 182 G HN 0.902 nan 8.290 nan 0.000 0.620 183 R N 0.306 120.760 120.500 -0.077 0.000 2.154 183 R HA -0.176 4.165 4.340 0.003 0.000 0.236 183 R C 2.439 178.711 176.300 -0.046 0.000 1.121 183 R CA 2.403 58.456 56.100 -0.078 0.000 0.915 183 R CB -0.611 29.617 30.300 -0.121 0.000 0.856 183 R HN 0.427 nan 8.270 nan 0.000 0.431 184 D N 0.301 120.670 120.400 -0.052 0.000 2.204 184 D HA -0.263 4.379 4.640 0.003 0.000 0.189 184 D C 2.019 178.322 176.300 0.005 0.000 1.006 184 D CA 1.963 55.945 54.000 -0.029 0.000 0.855 184 D CB -0.344 40.422 40.800 -0.056 0.000 0.946 184 D HN 0.337 nan 8.370 nan 0.000 0.448 185 L N 0.709 121.929 121.223 -0.004 0.000 2.012 185 L HA -0.177 4.164 4.340 0.003 0.000 0.210 185 L C 2.778 179.687 176.870 0.064 0.000 1.073 185 L CA 1.346 56.202 54.840 0.028 0.000 0.748 185 L CB -0.842 41.241 42.059 0.040 0.000 0.891 185 L HN 0.058 nan 8.230 nan 0.000 0.431 186 T N -0.841 113.732 114.554 0.032 0.000 2.665 186 T HA -0.230 4.121 4.350 0.003 0.000 0.268 186 T C 1.515 176.212 174.700 -0.005 0.000 1.035 186 T CA 1.683 63.783 62.100 -0.000 0.000 1.151 186 T CB -0.311 68.539 68.868 -0.030 0.000 0.862 186 T HN 0.352 nan 8.240 nan 0.000 0.438 187 D N -0.226 120.183 120.400 0.016 0.000 2.104 187 D HA -0.101 4.541 4.640 0.003 0.000 0.194 187 D C 1.820 178.162 176.300 0.070 0.000 0.994 187 D CA 1.166 55.183 54.000 0.029 0.000 0.830 187 D CB -0.318 40.502 40.800 0.032 0.000 0.959 187 D HN 0.439 nan 8.370 nan 0.000 0.452 188 Y N 1.476 121.764 120.300 -0.021 0.000 2.114 188 Y HA -0.207 4.344 4.550 0.002 0.000 0.284 188 Y C 2.270 178.165 175.900 -0.008 0.000 1.143 188 Y CA 0.939 59.038 58.100 -0.002 0.000 1.135 188 Y CB -0.619 37.846 38.460 0.008 0.000 0.980 188 Y HN -0.116 nan 8.280 nan 0.000 0.499 189 L N 0.238 121.508 121.223 0.077 0.000 2.123 189 L HA -0.345 3.997 4.340 0.003 0.000 0.217 189 L C 2.279 179.062 176.870 -0.144 0.000 1.081 189 L CA 2.182 56.992 54.840 -0.050 0.000 0.772 189 L CB -0.718 41.317 42.059 -0.041 0.000 0.890 189 L HN 0.431 nan 8.230 nan 0.000 0.437 190 M N -1.553 117.975 119.600 -0.121 0.000 2.064 190 M HA -0.221 4.260 4.480 0.003 0.000 0.260 190 M C 2.283 178.558 176.300 -0.043 0.000 1.073 190 M CA 1.899 57.149 55.300 -0.083 0.000 1.124 190 M CB -0.314 32.267 32.600 -0.031 0.000 1.326 190 M HN 0.101 nan 8.290 nan 0.000 0.410 191 K N 1.369 121.708 120.400 -0.101 0.000 2.032 191 K HA -0.214 4.107 4.320 0.003 0.000 0.218 191 K C 1.550 178.026 176.600 -0.205 0.000 1.054 191 K CA 2.193 58.398 56.287 -0.138 0.000 0.941 191 K CB -0.864 31.526 32.500 -0.183 0.000 0.720 191 K HN 0.559 nan 8.250 nan 0.000 0.449 192 I N -1.993 118.326 120.570 -0.418 0.000 2.454 192 I HA -0.166 4.006 4.170 0.003 0.000 0.254 192 I C 1.853 177.917 176.117 -0.089 0.000 1.156 192 I CA 1.278 62.378 61.300 -0.332 0.000 1.433 192 I CB -0.273 37.432 38.000 -0.491 0.000 1.082 192 I HN 0.047 nan 8.210 nan 0.000 0.432 193 L N 0.642 121.864 121.223 -0.002 0.000 2.162 193 L HA -0.042 4.300 4.340 0.003 0.000 0.205 193 L C 2.666 179.703 176.870 0.279 0.000 1.086 193 L CA 1.142 56.103 54.840 0.202 0.000 0.778 193 L CB -0.577 41.635 42.059 0.255 0.000 0.928 193 L HN 0.226 nan 8.230 nan 0.000 0.446 194 T N -0.441 114.229 114.554 0.193 0.000 2.708 194 T HA -0.195 4.157 4.350 0.003 0.000 0.266 194 T C 1.648 176.376 174.700 0.046 0.000 1.037 194 T CA 1.416 63.599 62.100 0.138 0.000 1.146 194 T CB -0.182 68.746 68.868 0.101 0.000 0.865 194 T HN 0.379 nan 8.240 nan 0.000 0.435 195 E N 0.665 120.872 120.200 0.012 0.000 2.130 195 E HA -0.201 4.151 4.350 0.003 0.000 0.196 195 E C 2.377 178.968 176.600 -0.014 0.000 0.998 195 E CA 0.918 57.307 56.400 -0.017 0.000 0.806 195 E CB -0.164 29.512 29.700 -0.039 0.000 0.738 195 E HN 0.140 nan 8.360 nan 0.000 0.459 196 R N -0.136 120.380 120.500 0.026 0.000 2.193 196 R HA -0.119 4.223 4.340 0.003 0.000 0.229 196 R C 1.390 177.618 176.300 -0.120 0.000 1.110 196 R CA 1.805 57.923 56.100 0.030 0.000 0.988 196 R CB -0.184 30.235 30.300 0.198 0.000 0.871 196 R HN 0.302 nan 8.270 nan 0.000 0.458 197 G N -3.295 105.420 108.800 -0.142 0.000 2.545 197 G HA2 -0.221 3.741 3.960 0.003 0.000 0.195 197 G HA3 -0.221 3.741 3.960 0.003 0.000 0.195 197 G C -0.201 174.497 174.900 -0.336 0.000 1.009 197 G CA -0.087 44.842 45.100 -0.284 0.000 0.703 197 G HN 0.195 nan 8.290 nan 0.000 0.479 198 Y N 1.244 121.525 120.300 -0.031 0.000 2.245 198 Y HA 0.562 5.114 4.550 0.003 0.000 0.355 198 Y C 1.207 176.992 175.900 -0.191 0.000 1.278 198 Y CA 0.759 58.776 58.100 -0.139 0.000 1.593 198 Y CB 0.730 39.139 38.460 -0.085 0.000 1.393 198 Y HN 0.151 nan 8.280 nan 0.000 0.662 199 S N 0.926 116.474 115.700 -0.254 0.000 2.652 199 S HA 0.480 4.952 4.470 0.003 0.000 0.252 199 S C -1.732 172.654 174.600 -0.357 0.000 1.219 199 S CA -0.598 57.480 58.200 -0.204 0.000 1.151 199 S CB -0.707 62.413 63.200 -0.134 0.000 1.080 199 S HN 0.395 nan 8.310 nan 0.000 0.481 200 F N 4.741 124.729 119.950 0.064 0.000 2.293 200 F HA 0.350 4.879 4.527 0.002 0.000 0.370 200 F C 1.073 176.892 175.800 0.033 0.000 1.090 200 F CA -0.565 57.464 58.000 0.048 0.000 1.133 200 F CB 1.248 40.276 39.000 0.046 0.000 1.360 200 F HN 0.439 nan 8.300 nan 0.000 0.489 201 V N -1.426 118.575 119.914 0.144 0.000 3.097 201 V HA 0.171 4.292 4.120 0.003 0.000 0.223 201 V C 1.017 177.162 176.094 0.085 0.000 1.199 201 V CA 0.443 62.800 62.300 0.093 0.000 1.260 201 V CB -0.551 31.301 31.823 0.047 0.000 1.155 201 V HN 0.506 nan 8.190 nan 0.000 0.509 202 T N 0.137 114.733 114.554 0.070 0.000 2.854 202 T HA -0.016 4.335 4.350 0.003 0.000 0.336 202 T C 1.103 175.848 174.700 0.074 0.000 1.095 202 T CA 0.946 63.082 62.100 0.061 0.000 1.118 202 T CB 0.089 68.987 68.868 0.050 0.000 1.025 202 T HN 0.590 nan 8.240 nan 0.000 0.549 203 T N 1.312 115.900 114.554 0.057 0.000 2.929 203 T HA 0.017 4.368 4.350 0.003 0.000 0.271 203 T C 2.292 177.029 174.700 0.061 0.000 1.085 203 T CA 0.892 63.025 62.100 0.055 0.000 1.125 203 T CB -0.550 68.342 68.868 0.041 0.000 0.874 203 T HN 0.821 nan 8.240 nan 0.000 0.494 204 A N 1.707 124.567 122.820 0.066 0.000 1.897 204 A HA -0.025 4.297 4.320 0.003 0.000 0.215 204 A C 2.246 179.896 177.584 0.110 0.000 1.181 204 A CA 1.047 53.127 52.037 0.072 0.000 0.620 204 A CB -0.362 18.674 19.000 0.061 0.000 0.821 204 A HN 0.489 nan 8.150 nan 0.000 0.443 205 E N -0.786 119.507 120.200 0.156 0.000 2.208 205 E HA -0.136 4.216 4.350 0.003 0.000 0.193 205 E C 2.230 178.947 176.600 0.196 0.000 0.988 205 E CA 0.538 57.109 56.400 0.285 0.000 0.828 205 E CB -0.092 29.871 29.700 0.438 0.000 0.763 205 E HN 0.553 nan 8.360 nan 0.000 0.478 206 R N 1.058 121.629 120.500 0.119 0.000 2.083 206 R HA -0.159 4.183 4.340 0.003 0.000 0.237 206 R C 1.727 178.030 176.300 0.004 0.000 1.137 206 R CA 1.257 57.382 56.100 0.042 0.000 0.951 206 R CB 0.085 30.410 30.300 0.043 0.000 0.851 206 R HN 0.013 nan 8.270 nan 0.000 0.434 207 E N 0.247 120.465 120.200 0.030 0.000 2.515 207 E HA -0.115 4.237 4.350 0.003 0.000 0.201 207 E C 1.674 178.280 176.600 0.009 0.000 1.071 207 E CA 0.669 57.077 56.400 0.014 0.000 0.880 207 E CB 0.105 29.822 29.700 0.028 0.000 0.828 207 E HN 0.523 nan 8.360 nan 0.000 0.540 208 I N -0.648 119.942 120.570 0.032 0.000 2.867 208 I HA -0.116 4.055 4.170 0.003 0.000 0.265 208 I C 1.992 178.055 176.117 -0.090 0.000 1.162 208 I CA 0.225 61.563 61.300 0.064 0.000 1.471 208 I CB 0.265 38.408 38.000 0.238 0.000 1.123 208 I HN -0.121 nan 8.210 nan 0.000 0.440 209 V N 0.887 120.665 119.914 -0.226 0.000 2.871 209 V HA -0.137 3.984 4.120 0.003 0.000 0.256 209 V C 2.500 178.468 176.094 -0.211 0.000 1.082 209 V CA 1.409 63.488 62.300 -0.368 0.000 1.105 209 V CB -0.636 30.879 31.823 -0.514 0.000 0.713 209 V HN 0.352 nan 8.190 nan 0.000 0.473 210 R N 0.209 120.624 120.500 -0.142 0.000 2.075 210 R HA -0.135 4.206 4.340 0.003 0.000 0.226 210 R C 2.248 178.472 176.300 -0.127 0.000 1.114 210 R CA 1.609 57.645 56.100 -0.106 0.000 0.972 210 R CB -0.334 29.922 30.300 -0.073 0.000 0.869 210 R HN 0.646 nan 8.270 nan 0.000 0.437 211 D N 0.514 120.826 120.400 -0.147 0.000 2.084 211 D HA -0.181 4.461 4.640 0.003 0.000 0.194 211 D C 1.916 178.036 176.300 -0.300 0.000 0.990 211 D CA 1.413 55.296 54.000 -0.195 0.000 0.826 211 D CB -0.038 40.651 40.800 -0.186 0.000 0.971 211 D HN 0.272 nan 8.370 nan 0.000 0.453 212 I N 1.056 121.394 120.570 -0.388 0.000 2.087 212 I HA -0.320 3.851 4.170 0.003 0.000 0.240 212 I C 2.865 178.855 176.117 -0.211 0.000 1.054 212 I CA 1.533 62.583 61.300 -0.415 0.000 1.311 212 I CB -0.440 37.381 38.000 -0.298 0.000 1.024 212 I HN 0.088 nan 8.210 nan 0.000 0.402 213 K N 1.149 121.464 120.400 -0.142 0.000 1.977 213 K HA -0.273 4.048 4.320 0.003 0.000 0.218 213 K C 1.989 178.580 176.600 -0.015 0.000 1.051 213 K CA 2.168 58.437 56.287 -0.030 0.000 0.953 213 K CB -0.254 32.242 32.500 -0.007 0.000 0.727 213 K HN 0.287 nan 8.250 nan 0.000 0.445 214 E N 0.143 120.293 120.200 -0.083 0.000 2.172 214 E HA -0.277 4.075 4.350 0.003 0.000 0.213 214 E C 1.941 178.488 176.600 -0.090 0.000 1.051 214 E CA 2.154 58.484 56.400 -0.117 0.000 0.860 214 E CB -0.083 29.538 29.700 -0.131 0.000 0.755 214 E HN 0.427 nan 8.360 nan 0.000 0.462 215 K N -0.326 120.019 120.400 -0.092 0.000 2.334 215 K HA 0.126 4.447 4.320 0.003 0.000 0.195 215 K C 1.348 177.939 176.600 -0.016 0.000 1.045 215 K CA 0.262 56.510 56.287 -0.065 0.000 1.004 215 K CB 0.554 32.994 32.500 -0.100 0.000 0.837 215 K HN 0.110 nan 8.250 nan 0.000 0.510 216 L N 0.444 121.671 121.223 0.007 0.000 3.110 216 L HA 0.324 4.666 4.340 0.003 0.000 0.266 216 L C -0.255 176.729 176.870 0.191 0.000 1.257 216 L CA -0.518 54.361 54.840 0.066 0.000 1.038 216 L CB 0.488 42.571 42.059 0.041 0.000 1.395 216 L HN -0.003 nan 8.230 nan 0.000 0.566 217 C N 0.685 120.133 119.300 0.247 0.000 2.561 217 C HA 0.838 5.300 4.460 0.003 0.000 0.319 217 C C -0.434 174.896 174.990 0.566 0.000 1.198 217 C CA -0.506 58.760 59.018 0.412 0.000 1.665 217 C CB 1.582 29.543 27.740 0.367 0.000 2.258 217 C HN 0.499 nan 8.230 nan 0.000 0.493 218 Y N -0.408 120.028 120.300 0.227 0.000 2.725 218 Y HA 0.746 5.297 4.550 0.003 0.000 0.333 218 Y C -1.454 174.543 175.900 0.161 0.000 1.242 218 Y CA -1.584 56.641 58.100 0.208 0.000 1.059 218 Y CB 0.340 38.896 38.460 0.159 0.000 1.306 218 Y HN 0.237 nan 8.280 nan 0.000 0.454 219 V N 2.621 122.584 119.914 0.083 0.000 2.313 219 V HA 0.738 4.859 4.120 0.003 0.000 0.278 219 V C 0.450 176.536 176.094 -0.014 0.000 1.017 219 V CA -0.507 61.784 62.300 -0.016 0.000 0.823 219 V CB 0.384 32.288 31.823 0.136 0.000 1.010 219 V HN 1.101 nan 8.190 nan 0.000 0.443 220 A N 4.923 127.651 122.820 -0.154 0.000 2.520 220 A HA 0.336 4.658 4.320 0.003 0.000 0.235 220 A C 1.055 178.571 177.584 -0.113 0.000 1.065 220 A CA -0.059 51.888 52.037 -0.150 0.000 0.764 220 A CB 0.190 18.968 19.000 -0.370 0.000 1.002 220 A HN 0.666 nan 8.150 nan 0.000 0.502 221 L N 0.941 122.114 121.223 -0.084 0.000 1.982 221 L HA 0.043 4.384 4.340 0.003 0.000 0.206 221 L C 1.114 177.915 176.870 -0.115 0.000 1.078 221 L CA 1.748 56.532 54.840 -0.093 0.000 0.749 221 L CB -0.969 41.056 42.059 -0.058 0.000 0.894 221 L HN 0.722 nan 8.230 nan 0.000 0.436 222 D N -0.550 119.794 120.400 -0.094 0.000 2.485 222 D HA 0.029 4.670 4.640 0.003 0.000 0.229 222 D C 1.034 177.298 176.300 -0.060 0.000 1.101 222 D CA -0.325 53.632 54.000 -0.072 0.000 0.906 222 D CB 0.845 41.605 40.800 -0.067 0.000 1.019 222 D HN -0.028 nan 8.370 nan 0.000 0.516 223 F N 3.505 123.337 119.950 -0.198 0.000 2.037 223 F HA -0.272 4.257 4.527 0.002 0.000 0.296 223 F C 1.776 177.510 175.800 -0.111 0.000 1.132 223 F CA 1.901 59.793 58.000 -0.180 0.000 1.211 223 F CB -0.061 38.880 39.000 -0.100 0.000 0.951 223 F HN 0.398 nan 8.300 nan 0.000 0.503 224 E N -0.262 119.802 120.200 -0.226 0.000 2.396 224 E HA -0.219 4.132 4.350 0.003 0.000 0.200 224 E C 1.926 178.398 176.600 -0.213 0.000 1.023 224 E CA 0.623 56.833 56.400 -0.317 0.000 0.857 224 E CB -0.314 29.314 29.700 -0.121 0.000 0.775 224 E HN 0.477 nan 8.360 nan 0.000 0.525 225 N N 0.830 119.428 118.700 -0.171 0.000 2.176 225 N HA -0.131 4.611 4.740 0.003 0.000 0.187 225 N C 1.731 177.144 175.510 -0.162 0.000 1.043 225 N CA 0.860 53.832 53.050 -0.130 0.000 0.851 225 N CB 0.072 38.499 38.487 -0.100 0.000 1.018 225 N HN 0.028 nan 8.380 nan 0.000 0.436 226 E N 0.444 120.492 120.200 -0.254 0.000 2.118 226 E HA -0.105 4.246 4.350 0.003 0.000 0.195 226 E C 1.994 178.445 176.600 -0.249 0.000 0.992 226 E CA 0.996 57.188 56.400 -0.348 0.000 0.804 226 E CB -0.029 29.233 29.700 -0.729 0.000 0.741 226 E HN 0.223 nan 8.360 nan 0.000 0.458 227 M N -0.298 119.140 119.600 -0.270 0.000 2.059 227 M HA -0.111 4.371 4.480 0.003 0.000 0.259 227 M C 2.310 178.604 176.300 -0.009 0.000 1.072 227 M CA 1.824 57.106 55.300 -0.029 0.000 1.117 227 M CB -1.137 31.209 32.600 -0.424 0.000 1.320 227 M HN 0.255 nan 8.290 nan 0.000 0.408 228 A N -0.797 121.972 122.820 -0.084 0.000 1.933 228 A HA -0.140 4.182 4.320 0.003 0.000 0.218 228 A C 2.132 179.710 177.584 -0.009 0.000 1.175 228 A CA 2.236 54.246 52.037 -0.043 0.000 0.628 228 A CB -1.061 17.904 19.000 -0.057 0.000 0.814 228 A HN 0.557 nan 8.150 nan 0.000 0.444 229 T N -0.201 114.346 114.554 -0.012 0.000 3.055 229 T HA 0.221 4.573 4.350 0.003 0.000 0.265 229 T C 2.014 176.748 174.700 0.057 0.000 1.111 229 T CA 0.893 62.999 62.100 0.010 0.000 1.118 229 T CB -0.119 68.744 68.868 -0.009 0.000 0.909 229 T HN 0.554 nan 8.240 nan 0.000 0.501 230 A N 1.244 124.127 122.820 0.106 0.000 1.968 230 A HA 0.408 4.730 4.320 0.003 0.000 0.217 230 A C 2.373 180.027 177.584 0.116 0.000 1.169 230 A CA 1.281 53.427 52.037 0.181 0.000 0.638 230 A CB -0.543 18.675 19.000 0.364 0.000 0.812 230 A HN 0.478 nan 8.150 nan 0.000 0.446 231 A N -0.325 122.543 122.820 0.080 0.000 2.267 231 A HA 0.266 4.588 4.320 0.003 0.000 0.213 231 A C 2.141 179.747 177.584 0.036 0.000 1.192 231 A CA 1.225 53.294 52.037 0.052 0.000 0.851 231 A CB -0.339 18.684 19.000 0.038 0.000 0.881 231 A HN 0.726 nan 8.150 nan 0.000 0.494 232 S N -0.226 115.493 115.700 0.032 0.000 2.427 232 S HA 0.112 4.584 4.470 0.003 0.000 0.224 232 S C 0.840 175.455 174.600 0.024 0.000 1.047 232 S CA 0.675 58.888 58.200 0.021 0.000 0.953 232 S CB -0.395 62.813 63.200 0.013 0.000 0.824 232 S HN 0.805 nan 8.310 nan 0.000 0.502 233 S N 1.311 117.030 115.700 0.032 0.000 2.557 233 S HA 0.541 5.012 4.470 0.003 0.000 0.291 233 S C 0.356 174.982 174.600 0.044 0.000 1.116 233 S CA -0.147 58.072 58.200 0.032 0.000 0.992 233 S CB 1.747 64.962 63.200 0.025 0.000 1.028 233 S HN 0.430 nan 8.310 nan 0.000 0.484 234 S N 1.428 117.153 115.700 0.041 0.000 2.653 234 S HA -0.100 4.372 4.470 0.003 0.000 0.233 234 S C 1.718 176.349 174.600 0.051 0.000 0.970 234 S CA 0.495 58.725 58.200 0.050 0.000 0.947 234 S CB -1.027 62.199 63.200 0.043 0.000 0.771 234 S HN 1.140 nan 8.310 nan 0.000 0.538 235 S N 1.617 117.344 115.700 0.045 0.000 2.440 235 S HA 0.009 4.481 4.470 0.003 0.000 0.240 235 S C 1.247 175.875 174.600 0.047 0.000 1.014 235 S CA 0.744 58.967 58.200 0.039 0.000 0.980 235 S CB -0.681 62.536 63.200 0.028 0.000 0.775 235 S HN 0.640 nan 8.310 nan 0.000 0.499 236 L N 1.035 122.303 121.223 0.076 0.000 2.818 236 L HA 0.339 4.681 4.340 0.003 0.000 0.243 236 L C 0.298 177.238 176.870 0.116 0.000 1.185 236 L CA -0.249 54.651 54.840 0.101 0.000 0.988 236 L CB 0.042 42.205 42.059 0.173 0.000 1.292 236 L HN 0.237 nan 8.230 nan 0.000 0.519 237 E N 0.992 121.245 120.200 0.088 0.000 2.351 237 E HA 0.445 4.797 4.350 0.003 0.000 0.255 237 E C -0.319 176.323 176.600 0.069 0.000 1.188 237 E CA -0.290 56.163 56.400 0.087 0.000 0.940 237 E CB 1.554 31.299 29.700 0.076 0.000 1.094 237 E HN -0.116 nan 8.360 nan 0.000 0.474 238 K N -0.170 120.272 120.400 0.071 0.000 2.579 238 K HA 0.453 4.775 4.320 0.003 0.000 0.284 238 K C -1.203 175.439 176.600 0.071 0.000 0.990 238 K CA -0.661 55.663 56.287 0.062 0.000 0.880 238 K CB 2.142 34.678 32.500 0.060 0.000 1.488 238 K HN 0.424 nan 8.250 nan 0.000 0.425 239 S N 0.510 116.255 115.700 0.075 0.000 2.548 239 S HA 0.555 5.026 4.470 0.003 0.000 0.286 239 S C -1.655 173.027 174.600 0.137 0.000 1.098 239 S CA -0.717 57.533 58.200 0.083 0.000 0.930 239 S CB 1.483 64.716 63.200 0.055 0.000 1.070 239 S HN 0.497 nan 8.310 nan 0.000 0.480 240 Y N 1.859 122.152 120.300 -0.012 0.000 2.446 240 Y HA 0.530 5.081 4.550 0.002 0.000 0.345 240 Y C -0.534 175.364 175.900 -0.002 0.000 0.984 240 Y CA -1.226 56.869 58.100 -0.009 0.000 1.058 240 Y CB 1.273 39.722 38.460 -0.018 0.000 1.220 240 Y HN 0.762 nan 8.280 nan 0.000 0.455 241 E N 6.783 126.547 120.200 -0.728 0.000 2.134 241 E HA 0.397 4.749 4.350 0.003 0.000 0.278 241 E C -1.060 174.921 176.600 -1.031 0.000 0.959 241 E CA -0.480 55.524 56.400 -0.659 0.000 0.783 241 E CB 0.772 30.322 29.700 -0.251 0.000 1.095 241 E HN 0.821 nan 8.360 nan 0.000 0.399 242 L N 5.106 125.925 121.223 -0.674 0.000 2.475 242 L HA 0.182 4.524 4.340 0.003 0.000 0.250 242 L C -1.449 175.324 176.870 -0.162 0.000 1.224 242 L CA -1.645 52.974 54.840 -0.368 0.000 0.821 242 L CB -0.007 41.955 42.059 -0.162 0.000 1.141 242 L HN 0.545 nan 8.230 nan 0.000 0.494 243 P HA -0.147 nan 4.420 nan 0.000 0.219 243 P C 0.063 177.349 177.300 -0.024 0.000 1.146 243 P CA 1.170 64.264 63.100 -0.010 0.000 0.808 243 P CB 0.017 31.730 31.700 0.022 0.000 0.779 244 D N -1.898 118.481 120.400 -0.035 0.000 2.722 244 D HA 0.170 4.812 4.640 0.003 0.000 0.239 244 D C 1.157 177.433 176.300 -0.041 0.000 1.249 244 D CA -0.050 53.932 54.000 -0.030 0.000 0.830 244 D CB -0.770 40.016 40.800 -0.022 0.000 1.025 244 D HN 0.155 nan 8.370 nan 0.000 0.486 245 G N 0.923 109.691 108.800 -0.054 0.000 2.196 245 G HA2 -0.362 3.599 3.960 0.003 0.000 0.268 245 G HA3 -0.362 3.599 3.960 0.003 0.000 0.268 245 G C 0.174 175.034 174.900 -0.066 0.000 0.975 245 G CA 0.417 45.484 45.100 -0.055 0.000 0.648 245 G HN 0.568 nan 8.290 nan 0.000 0.538 246 Q N 0.125 119.877 119.800 -0.080 0.000 2.267 246 Q HA 0.559 4.900 4.340 0.003 0.000 0.255 246 Q C -0.234 175.696 176.000 -0.117 0.000 0.923 246 Q CA -0.546 55.213 55.803 -0.074 0.000 0.925 246 Q CB 1.277 29.980 28.738 -0.058 0.000 1.195 246 Q HN 0.167 nan 8.270 nan 0.000 0.417 247 V N 6.110 125.978 119.914 -0.077 0.000 2.532 247 V HA 0.481 4.603 4.120 0.003 0.000 0.295 247 V C 0.130 176.204 176.094 -0.033 0.000 1.041 247 V CA -0.493 61.756 62.300 -0.085 0.000 0.926 247 V CB 1.443 33.241 31.823 -0.042 0.000 0.992 247 V HN 0.782 nan 8.190 nan 0.000 0.457 248 I N 1.530 122.059 120.570 -0.069 0.000 3.067 248 I HA 0.853 5.024 4.170 0.003 0.000 0.312 248 I C -0.595 175.492 176.117 -0.050 0.000 1.073 248 I CA -0.340 60.896 61.300 -0.107 0.000 1.016 248 I CB 2.912 40.712 38.000 -0.334 0.000 1.227 248 I HN 0.500 nan 8.210 nan 0.000 0.456 249 T N 4.946 119.465 114.554 -0.059 0.000 3.050 249 T HA 0.386 4.738 4.350 0.003 0.000 0.310 249 T C -0.511 174.214 174.700 0.041 0.000 0.978 249 T CA -0.188 61.936 62.100 0.041 0.000 1.013 249 T CB 1.014 69.945 68.868 0.105 0.000 1.000 249 T HN 0.651 nan 8.240 nan 0.000 0.447 250 I N 3.397 123.986 120.570 0.033 0.000 2.471 250 I HA 0.528 4.700 4.170 0.003 0.000 0.286 250 I C 0.947 177.108 176.117 0.073 0.000 1.079 250 I CA 0.276 61.600 61.300 0.042 0.000 1.398 250 I CB 0.416 38.436 38.000 0.033 0.000 1.403 250 I HN 0.713 nan 8.210 nan 0.000 0.530 251 G N 5.019 113.862 108.800 0.070 0.000 3.287 251 G HA2 -0.078 3.884 3.960 0.003 0.000 0.172 251 G HA3 -0.078 3.884 3.960 0.003 0.000 0.172 251 G C 0.636 175.555 174.900 0.032 0.000 1.922 251 G CA 0.335 45.477 45.100 0.069 0.000 0.952 251 G HN 0.756 nan 8.290 nan 0.000 0.520 252 N N 0.571 119.237 118.700 -0.057 0.000 2.461 252 N HA 0.049 4.790 4.740 0.003 0.000 0.188 252 N C 1.323 176.481 175.510 -0.586 0.000 1.134 252 N CA 0.804 53.642 53.050 -0.354 0.000 0.878 252 N CB 0.034 38.353 38.487 -0.281 0.000 0.972 252 N HN 0.350 nan 8.380 nan 0.000 0.456 253 E N 0.968 121.033 120.200 -0.225 0.000 2.273 253 E HA -0.096 4.255 4.350 0.003 0.000 0.198 253 E C 1.610 178.112 176.600 -0.163 0.000 1.002 253 E CA 0.710 57.018 56.400 -0.154 0.000 0.828 253 E CB -0.155 29.516 29.700 -0.049 0.000 0.747 253 E HN 0.440 nan 8.360 nan 0.000 0.491 254 R N -0.640 119.790 120.500 -0.117 0.000 2.127 254 R HA -0.132 4.210 4.340 0.003 0.000 0.238 254 R C 1.391 177.646 176.300 -0.076 0.000 1.134 254 R CA 1.647 57.797 56.100 0.084 0.000 0.975 254 R CB -0.189 30.392 30.300 0.469 0.000 0.865 254 R HN 0.409 nan 8.270 nan 0.000 0.447 255 F N -3.446 116.389 119.950 -0.191 0.000 2.746 255 F HA 0.408 4.937 4.527 0.002 0.000 0.320 255 F C 1.569 177.282 175.800 -0.146 0.000 1.097 255 F CA -0.735 57.010 58.000 -0.425 0.000 1.195 255 F CB 0.087 38.644 39.000 -0.738 0.000 1.056 255 F HN -0.347 nan 8.300 nan 0.000 0.562 256 R N -0.232 120.037 120.500 -0.385 0.000 2.240 256 R HA 0.013 4.355 4.340 0.003 0.000 0.203 256 R C 2.008 178.353 176.300 0.075 0.000 1.011 256 R CA 0.995 57.083 56.100 -0.021 0.000 1.007 256 R CB -0.445 29.868 30.300 0.022 0.000 0.911 256 R HN 0.578 nan 8.270 nan 0.000 0.468 257 C N 0.719 120.010 119.300 -0.016 0.000 2.500 257 C HA 0.146 4.607 4.460 0.003 0.000 0.279 257 C C -0.753 174.099 174.990 -0.230 0.000 1.288 257 C CA 0.095 59.131 59.018 0.030 0.000 1.710 257 C CB -0.451 27.298 27.740 0.014 0.000 2.052 257 C HN 0.308 nan 8.230 nan 0.000 0.488 258 P HA 0.002 nan 4.420 nan 0.000 0.245 258 P C 0.941 177.943 177.300 -0.496 0.000 1.206 258 P CA 1.137 63.794 63.100 -0.737 0.000 0.781 258 P CB -0.160 30.848 31.700 -1.153 0.000 0.994 259 E N 0.548 120.492 120.200 -0.426 0.000 2.338 259 E HA -0.083 4.269 4.350 0.003 0.000 0.197 259 E C 1.606 177.796 176.600 -0.682 0.000 1.007 259 E CA 1.280 57.374 56.400 -0.511 0.000 0.849 259 E CB -1.152 28.108 29.700 -0.733 0.000 0.774 259 E HN 0.045 nan 8.360 nan 0.000 0.506 260 T N 0.847 115.005 114.554 -0.659 0.000 2.777 260 T HA -0.092 4.260 4.350 0.003 0.000 0.266 260 T C 1.735 176.183 174.700 -0.420 0.000 1.040 260 T CA 1.304 63.045 62.100 -0.598 0.000 1.141 260 T CB -0.237 68.329 68.868 -0.503 0.000 0.868 260 T HN 0.181 nan 8.240 nan 0.000 0.444 261 L N -0.156 120.805 121.223 -0.436 0.000 2.051 261 L HA -0.146 4.195 4.340 0.003 0.000 0.214 261 L C 2.219 178.833 176.870 -0.427 0.000 1.076 261 L CA 1.568 56.136 54.840 -0.454 0.000 0.758 261 L CB -0.739 40.957 42.059 -0.605 0.000 0.890 261 L HN 0.246 nan 8.230 nan 0.000 0.433 262 F N -0.915 118.886 119.950 -0.248 0.000 2.512 262 F HA 0.011 4.540 4.527 0.002 0.000 0.296 262 F C 1.507 177.171 175.800 -0.226 0.000 1.110 262 F CA 0.571 58.446 58.000 -0.208 0.000 1.446 262 F CB -0.002 38.781 39.000 -0.362 0.000 1.092 262 F HN 0.067 nan 8.300 nan 0.000 0.554 263 Q N 0.004 119.686 119.800 -0.197 0.000 2.831 263 Q HA 0.182 4.524 4.340 0.003 0.000 0.366 263 Q C -2.028 173.894 176.000 -0.130 0.000 0.899 263 Q CA -1.380 54.305 55.803 -0.197 0.000 0.987 263 Q CB 0.900 29.394 28.738 -0.408 0.000 1.382 263 Q HN 0.081 nan 8.270 nan 0.000 0.403 264 P HA -0.221 nan 4.420 nan 0.000 0.221 264 P C 1.209 178.521 177.300 0.020 0.000 1.141 264 P CA 1.446 64.512 63.100 -0.056 0.000 0.794 264 P CB 0.147 31.818 31.700 -0.048 0.000 0.764 265 S N -2.648 113.102 115.700 0.082 0.000 2.469 265 S HA -0.143 4.329 4.470 0.003 0.000 0.238 265 S C 1.590 176.277 174.600 0.144 0.000 0.998 265 S CA 0.749 59.012 58.200 0.106 0.000 0.957 265 S CB -1.331 61.941 63.200 0.121 0.000 0.764 265 S HN 0.019 nan 8.310 nan 0.000 0.514 266 F N 2.335 122.205 119.950 -0.133 0.000 2.113 266 F HA 0.196 4.724 4.527 0.003 0.000 0.297 266 F C 1.966 177.669 175.800 -0.163 0.000 1.103 266 F CA 0.554 58.446 58.000 -0.181 0.000 1.248 266 F CB -0.394 38.369 39.000 -0.395 0.000 0.999 266 F HN 0.314 nan 8.300 nan 0.000 0.475 267 I N -1.404 119.163 120.570 -0.004 0.000 3.810 267 I HA 0.392 4.564 4.170 0.003 0.000 0.322 267 I C 0.745 176.873 176.117 0.018 0.000 1.288 267 I CA 0.428 61.727 61.300 -0.001 0.000 1.143 267 I CB -0.652 37.320 38.000 -0.047 0.000 1.012 267 I HN 0.193 nan 8.210 nan 0.000 0.423 268 G N 2.735 111.547 108.800 0.020 0.000 2.531 268 G HA2 -0.229 3.733 3.960 0.003 0.000 0.283 268 G HA3 -0.229 3.733 3.960 0.003 0.000 0.283 268 G C -0.532 174.372 174.900 0.006 0.000 1.068 268 G CA 0.025 45.134 45.100 0.015 0.000 1.273 268 G HN 0.464 nan 8.290 nan 0.000 0.532 269 M N 0.137 119.740 119.600 0.005 0.000 2.165 269 M HA 0.259 4.741 4.480 0.003 0.000 0.283 269 M C 1.026 177.326 176.300 0.002 0.000 0.978 269 M CA -0.653 54.644 55.300 -0.004 0.000 0.948 269 M CB 1.435 34.022 32.600 -0.021 0.000 1.599 269 M HN 0.333 nan 8.290 nan 0.000 0.450 270 E N 0.388 120.588 120.200 0.001 0.000 2.463 270 E HA -0.057 4.295 4.350 0.003 0.000 0.201 270 E C 0.699 177.300 176.600 0.001 0.000 1.045 270 E CA 0.200 56.602 56.400 0.005 0.000 0.872 270 E CB 0.196 29.898 29.700 0.004 0.000 0.797 270 E HN 0.528 nan 8.360 nan 0.000 0.538 271 S N 0.380 116.076 115.700 -0.006 0.000 2.593 271 S HA 0.348 4.819 4.470 0.003 0.000 0.269 271 S C -0.011 174.584 174.600 -0.007 0.000 1.334 271 S CA -0.411 57.782 58.200 -0.012 0.000 1.015 271 S CB 0.850 64.036 63.200 -0.024 0.000 0.912 271 S HN 0.210 nan 8.310 nan 0.000 0.541 272 A N 2.410 125.222 122.820 -0.014 0.000 2.302 272 A HA 0.655 4.976 4.320 0.003 0.000 0.285 272 A C 0.793 178.369 177.584 -0.012 0.000 1.105 272 A CA -0.207 51.822 52.037 -0.014 0.000 0.816 272 A CB -0.094 18.878 19.000 -0.047 0.000 1.067 272 A HN 1.207 nan 8.150 nan 0.000 0.489 273 G N 0.616 109.455 108.800 0.065 0.000 2.321 273 G HA2 0.279 4.241 3.960 0.003 0.000 0.237 273 G HA3 0.279 4.241 3.960 0.003 0.000 0.237 273 G C 1.057 176.015 174.900 0.097 0.000 1.282 273 G CA 0.300 45.533 45.100 0.222 0.000 0.886 273 G HN 1.300 nan 8.290 nan 0.000 0.528 274 I N 0.776 121.378 120.570 0.053 0.000 2.229 274 I HA -0.353 3.819 4.170 0.003 0.000 0.250 274 I C 2.237 178.389 176.117 0.058 0.000 1.096 274 I CA 2.402 63.687 61.300 -0.026 0.000 1.358 274 I CB -0.793 37.112 38.000 -0.159 0.000 1.047 274 I HN 0.820 nan 8.210 nan 0.000 0.422 275 H N 1.126 120.292 119.070 0.160 0.000 2.319 275 H HA -0.231 4.326 4.556 0.003 0.000 0.297 275 H C 2.172 177.581 175.328 0.135 0.000 1.097 275 H CA 1.721 57.904 56.048 0.225 0.000 1.285 275 H CB -0.581 29.360 29.762 0.298 0.000 1.368 275 H HN 0.647 nan 8.280 nan 0.000 0.495 276 E N 1.100 120.688 120.200 -1.020 0.000 2.107 276 E HA -0.119 4.233 4.350 0.003 0.000 0.191 276 E C 1.884 178.369 176.600 -0.192 0.000 0.982 276 E CA 1.595 57.627 56.400 -0.614 0.000 0.809 276 E CB -0.046 29.234 29.700 -0.700 0.000 0.756 276 E HN 0.694 nan 8.360 nan 0.000 0.459 277 T N -2.436 112.025 114.554 -0.154 0.000 3.160 277 T HA 0.029 4.381 4.350 0.003 0.000 0.257 277 T C 1.599 176.293 174.700 -0.009 0.000 1.147 277 T CA 0.983 63.054 62.100 -0.049 0.000 1.064 277 T CB 0.026 68.866 68.868 -0.048 0.000 0.949 277 T HN 0.008 nan 8.240 nan 0.000 0.526 278 T N 0.600 115.157 114.554 0.005 0.000 2.866 278 T HA 0.087 4.439 4.350 0.003 0.000 0.250 278 T C 1.385 176.108 174.700 0.039 0.000 1.033 278 T CA 0.649 62.764 62.100 0.025 0.000 1.145 278 T CB -0.487 68.417 68.868 0.061 0.000 0.866 278 T HN 0.572 nan 8.240 nan 0.000 0.434 279 Y N 2.470 122.734 120.300 -0.060 0.000 2.274 279 Y HA -0.148 4.404 4.550 0.003 0.000 0.290 279 Y C 2.218 178.080 175.900 -0.064 0.000 1.145 279 Y CA 0.909 58.977 58.100 -0.054 0.000 1.203 279 Y CB -0.276 38.194 38.460 0.017 0.000 0.984 279 Y HN 0.082 nan 8.280 nan 0.000 0.533 280 N N -0.003 118.853 118.700 0.260 0.000 2.137 280 N HA -0.228 4.513 4.740 0.003 0.000 0.190 280 N C 2.069 177.588 175.510 0.015 0.000 1.017 280 N CA 1.514 54.659 53.050 0.159 0.000 0.859 280 N CB -0.523 38.011 38.487 0.079 0.000 1.002 280 N HN 0.409 nan 8.380 nan 0.000 0.428 281 S N 0.663 116.344 115.700 -0.032 0.000 2.335 281 S HA 0.083 4.555 4.470 0.003 0.000 0.217 281 S C 2.068 176.578 174.600 -0.149 0.000 1.032 281 S CA 0.298 58.455 58.200 -0.072 0.000 0.985 281 S CB -0.234 62.923 63.200 -0.070 0.000 0.896 281 S HN 0.196 nan 8.310 nan 0.000 0.445 282 I N 1.564 121.976 120.570 -0.263 0.000 2.229 282 I HA -0.245 3.926 4.170 0.003 0.000 0.250 282 I C 2.150 178.062 176.117 -0.342 0.000 1.096 282 I CA 1.291 62.343 61.300 -0.414 0.000 1.358 282 I CB -0.312 37.180 38.000 -0.846 0.000 1.047 282 I HN 0.401 nan 8.210 nan 0.000 0.422 283 M N -0.239 119.156 119.600 -0.342 0.000 2.492 283 M HA -0.104 4.378 4.480 0.003 0.000 0.262 283 M C 1.865 178.115 176.300 -0.084 0.000 1.090 283 M CA 1.192 56.356 55.300 -0.227 0.000 1.110 283 M CB -0.961 31.491 32.600 -0.247 0.000 1.407 283 M HN 0.092 nan 8.290 nan 0.000 0.470 284 K N -0.279 120.098 120.400 -0.039 0.000 2.476 284 K HA 0.067 4.388 4.320 0.003 0.000 0.196 284 K C -0.710 175.974 176.600 0.140 0.000 1.025 284 K CA -0.059 56.258 56.287 0.049 0.000 1.138 284 K CB 0.184 32.742 32.500 0.097 0.000 0.860 284 K HN 0.236 nan 8.250 nan 0.000 0.515 285 C N 0.779 120.109 119.300 0.049 0.000 2.456 285 C HA 0.234 4.696 4.460 0.003 0.000 0.325 285 C C -0.307 174.684 174.990 0.001 0.000 1.217 285 C CA -1.653 57.406 59.018 0.068 0.000 1.687 285 C CB 1.168 28.896 27.740 -0.021 0.000 2.270 285 C HN 0.471 nan 8.230 nan 0.000 0.499 286 D N 1.610 122.012 120.400 0.003 0.000 2.752 286 D HA -0.107 4.534 4.640 0.003 0.000 0.225 286 D C 1.184 177.454 176.300 -0.049 0.000 1.104 286 D CA 0.496 54.474 54.000 -0.036 0.000 0.832 286 D CB 0.531 41.295 40.800 -0.060 0.000 1.161 286 D HN 0.705 nan 8.370 nan 0.000 0.505 287 I N 3.710 124.259 120.570 -0.035 0.000 2.185 287 I HA -0.334 3.837 4.170 0.003 0.000 0.246 287 I C 1.324 177.427 176.117 -0.022 0.000 1.088 287 I CA 1.512 62.799 61.300 -0.021 0.000 1.347 287 I CB 0.075 38.068 38.000 -0.012 0.000 1.041 287 I HN 0.414 nan 8.210 nan 0.000 0.415 288 D N 0.744 121.120 120.400 -0.041 0.000 2.263 288 D HA -0.156 4.485 4.640 0.003 0.000 0.208 288 D C 2.001 178.270 176.300 -0.051 0.000 0.971 288 D CA 1.948 55.923 54.000 -0.042 0.000 0.867 288 D CB 0.007 40.774 40.800 -0.055 0.000 0.929 288 D HN 0.697 nan 8.370 nan 0.000 0.492 289 I N -2.222 118.296 120.570 -0.087 0.000 3.339 289 I HA 0.097 4.269 4.170 0.003 0.000 0.285 289 I C 1.975 178.075 176.117 -0.029 0.000 1.201 289 I CA -0.133 61.113 61.300 -0.091 0.000 1.434 289 I CB -0.037 37.826 38.000 -0.228 0.000 1.152 289 I HN -0.297 nan 8.210 nan 0.000 0.443 290 R N 2.241 122.723 120.500 -0.029 0.000 2.153 290 R HA -0.249 4.093 4.340 0.003 0.000 0.252 290 R C 2.215 178.588 176.300 0.121 0.000 1.158 290 R CA 2.190 58.276 56.100 -0.023 0.000 0.975 290 R CB -0.752 29.531 30.300 -0.029 0.000 0.871 290 R HN 0.469 nan 8.270 nan 0.000 0.450 291 K N 1.038 121.521 120.400 0.138 0.000 2.052 291 K HA -0.253 4.069 4.320 0.003 0.000 0.215 291 K C 1.411 178.091 176.600 0.133 0.000 1.053 291 K CA 2.298 58.672 56.287 0.146 0.000 0.934 291 K CB -0.114 32.427 32.500 0.068 0.000 0.717 291 K HN 0.232 nan 8.250 nan 0.000 0.450 292 D N 0.676 121.129 120.400 0.087 0.000 2.084 292 D HA -0.163 4.478 4.640 0.003 0.000 0.196 292 D C 2.178 178.527 176.300 0.081 0.000 0.985 292 D CA 1.300 55.348 54.000 0.079 0.000 0.826 292 D CB -0.223 40.623 40.800 0.078 0.000 0.978 292 D HN 0.267 nan 8.370 nan 0.000 0.456 293 L N 0.197 121.452 121.223 0.053 0.000 1.971 293 L HA -0.255 4.087 4.340 0.003 0.000 0.215 293 L C 2.675 179.568 176.870 0.038 0.000 1.072 293 L CA 1.472 56.316 54.840 0.006 0.000 0.758 293 L CB -0.977 41.027 42.059 -0.091 0.000 0.889 293 L HN 0.042 nan 8.230 nan 0.000 0.433 294 Y N 0.112 120.410 120.300 -0.003 0.000 2.271 294 Y HA -0.311 4.241 4.550 0.003 0.000 0.284 294 Y C 2.502 178.413 175.900 0.018 0.000 1.189 294 Y CA 1.450 59.553 58.100 0.005 0.000 1.229 294 Y CB -0.522 37.936 38.460 -0.002 0.000 0.973 294 Y HN 0.217 nan 8.280 nan 0.000 0.537 295 A N -0.751 122.173 122.820 0.174 0.000 2.044 295 A HA 0.027 4.349 4.320 0.003 0.000 0.213 295 A C 0.977 178.608 177.584 0.078 0.000 1.169 295 A CA 0.571 52.672 52.037 0.108 0.000 0.724 295 A CB -0.088 18.961 19.000 0.082 0.000 0.840 295 A HN 0.302 nan 8.150 nan 0.000 0.463 296 N N 1.491 120.232 118.700 0.068 0.000 3.025 296 N HA 0.104 4.846 4.740 0.003 0.000 0.315 296 N C -0.912 174.622 175.510 0.039 0.000 1.511 296 N CA -0.172 52.907 53.050 0.049 0.000 1.097 296 N CB -0.145 38.367 38.487 0.043 0.000 1.395 296 N HN 0.289 nan 8.380 nan 0.000 0.511 297 N N 0.460 119.188 118.700 0.048 0.000 2.402 297 N HA 0.155 4.897 4.740 0.003 0.000 0.252 297 N C -1.093 174.439 175.510 0.038 0.000 1.118 297 N CA -0.076 52.999 53.050 0.041 0.000 0.945 297 N CB 0.630 39.154 38.487 0.062 0.000 1.147 297 N HN -0.076 nan 8.380 nan 0.000 0.495 298 V N 4.721 124.650 119.914 0.025 0.000 2.459 298 V HA 0.434 4.556 4.120 0.003 0.000 0.295 298 V C 0.172 176.276 176.094 0.016 0.000 1.029 298 V CA -0.630 61.683 62.300 0.022 0.000 0.874 298 V CB 1.518 33.350 31.823 0.016 0.000 0.985 298 V HN 0.616 nan 8.190 nan 0.000 0.438 299 M N 4.092 123.702 119.600 0.017 0.000 2.404 299 M HA 0.619 5.100 4.480 0.003 0.000 0.338 299 M C -0.028 176.272 176.300 -0.001 0.000 1.150 299 M CA -0.100 55.205 55.300 0.010 0.000 1.016 299 M CB 2.139 34.749 32.600 0.017 0.000 1.672 299 M HN 0.836 nan 8.290 nan 0.000 0.448 300 S N 1.205 116.899 115.700 -0.009 0.000 2.732 300 S HA 0.996 5.468 4.470 0.003 0.000 0.293 300 S C -0.307 174.272 174.600 -0.034 0.000 1.159 300 S CA -0.263 57.927 58.200 -0.017 0.000 0.847 300 S CB 1.909 65.107 63.200 -0.005 0.000 1.169 300 S HN 1.307 nan 8.310 nan 0.000 0.501 301 G N -0.541 108.229 108.800 -0.049 0.000 3.190 301 G HA2 0.295 4.256 3.960 0.003 0.000 0.686 301 G HA3 0.295 4.256 3.960 0.003 0.000 0.686 301 G C 0.798 175.629 174.900 -0.115 0.000 1.033 301 G CA -0.095 44.963 45.100 -0.070 0.000 0.797 301 G HN 1.783 nan 8.290 nan 0.000 0.567 302 G N 0.703 109.418 108.800 -0.143 0.000 2.550 302 G HA2 -0.162 3.799 3.960 0.003 0.000 0.222 302 G HA3 -0.162 3.799 3.960 0.003 0.000 0.222 302 G C 1.723 176.488 174.900 -0.225 0.000 1.113 302 G CA 2.282 47.266 45.100 -0.194 0.000 0.748 302 G HN 1.356 nan 8.290 nan 0.000 0.585 303 T N 0.504 114.955 114.554 -0.172 0.000 3.088 303 T HA 0.019 4.371 4.350 0.003 0.000 0.259 303 T C 2.307 176.936 174.700 -0.118 0.000 1.122 303 T CA 1.453 63.449 62.100 -0.172 0.000 1.095 303 T CB -0.143 68.702 68.868 -0.038 0.000 0.930 303 T HN 0.546 nan 8.240 nan 0.000 0.508 304 T N -0.499 113.996 114.554 -0.097 0.000 3.188 304 T HA 0.261 4.612 4.350 0.003 0.000 0.250 304 T C 1.523 176.193 174.700 -0.051 0.000 1.077 304 T CA -0.162 61.923 62.100 -0.026 0.000 0.967 304 T CB -0.215 68.640 68.868 -0.022 0.000 1.006 304 T HN 0.090 nan 8.240 nan 0.000 0.552 305 M N 0.540 120.032 119.600 -0.179 0.000 2.558 305 M HA 0.233 4.714 4.480 0.003 0.000 0.255 305 M C -0.347 175.874 176.300 -0.132 0.000 1.113 305 M CA 0.026 55.221 55.300 -0.175 0.000 1.097 305 M CB -0.719 31.735 32.600 -0.245 0.000 1.426 305 M HN 0.306 nan 8.290 nan 0.000 0.488 306 Y N 1.823 122.119 120.300 -0.006 0.000 2.805 306 Y HA 0.009 4.561 4.550 0.003 0.000 0.331 306 Y C -1.810 174.131 175.900 0.067 0.000 1.241 306 Y CA -1.548 56.573 58.100 0.035 0.000 1.546 306 Y CB -0.770 37.705 38.460 0.025 0.000 1.248 306 Y HN 0.074 nan 8.280 nan 0.000 0.559 307 P HA 0.172 nan 4.420 nan 0.000 0.271 307 P C 0.602 178.033 177.300 0.219 0.000 1.226 307 P CA 1.015 64.226 63.100 0.186 0.000 0.765 307 P CB 0.787 32.580 31.700 0.155 0.000 0.835 308 G N 3.342 112.237 108.800 0.159 0.000 2.176 308 G HA2 -0.280 3.682 3.960 0.003 0.000 0.232 308 G HA3 -0.280 3.682 3.960 0.003 0.000 0.232 308 G C 0.721 175.707 174.900 0.144 0.000 0.986 308 G CA 0.137 45.324 45.100 0.145 0.000 0.643 308 G HN 0.570 nan 8.290 nan 0.000 0.522 309 I N 0.285 120.962 120.570 0.179 0.000 2.439 309 I HA 0.263 4.435 4.170 0.003 0.000 0.251 309 I C 2.600 178.835 176.117 0.195 0.000 1.139 309 I CA 1.942 63.382 61.300 0.233 0.000 1.438 309 I CB -0.132 37.996 38.000 0.215 0.000 1.085 309 I HN 0.296 nan 8.210 nan 0.000 0.427 310 A N 0.504 123.402 122.820 0.130 0.000 1.854 310 A HA -0.184 4.138 4.320 0.003 0.000 0.214 310 A C 1.859 179.491 177.584 0.080 0.000 1.192 310 A CA 1.745 53.842 52.037 0.100 0.000 0.611 310 A CB -0.701 18.343 19.000 0.074 0.000 0.832 310 A HN 0.453 nan 8.150 nan 0.000 0.442 311 D N -0.986 119.454 120.400 0.067 0.000 2.351 311 D HA -0.103 4.539 4.640 0.003 0.000 0.216 311 D C 1.921 178.228 176.300 0.011 0.000 0.968 311 D CA 1.093 55.117 54.000 0.039 0.000 0.899 311 D CB -0.058 40.766 40.800 0.039 0.000 0.907 311 D HN 0.387 nan 8.370 nan 0.000 0.514 312 R N -0.164 120.347 120.500 0.018 0.000 2.206 312 R HA 0.166 4.508 4.340 0.003 0.000 0.198 312 R C 1.759 178.007 176.300 -0.086 0.000 0.986 312 R CA 0.345 56.388 56.100 -0.096 0.000 1.029 312 R CB -0.404 29.790 30.300 -0.175 0.000 0.966 312 R HN -0.071 nan 8.270 nan 0.000 0.487 313 M N 0.491 120.139 119.600 0.080 0.000 2.175 313 M HA -0.002 4.480 4.480 0.003 0.000 0.264 313 M C 1.884 178.237 176.300 0.089 0.000 1.063 313 M CA 1.556 56.943 55.300 0.145 0.000 1.119 313 M CB -0.277 32.438 32.600 0.191 0.000 1.377 313 M HN 0.169 nan 8.290 nan 0.000 0.415 314 Q N 0.474 120.310 119.800 0.059 0.000 1.948 314 Q HA -0.238 4.104 4.340 0.003 0.000 0.205 314 Q C 2.013 178.028 176.000 0.025 0.000 0.992 314 Q CA 2.512 58.344 55.803 0.049 0.000 0.849 314 Q CB -0.471 28.286 28.738 0.032 0.000 0.918 314 Q HN 0.470 nan 8.270 nan 0.000 0.421 315 K N -0.604 119.786 120.400 -0.017 0.000 2.108 315 K HA -0.313 4.009 4.320 0.003 0.000 0.219 315 K C 1.855 178.431 176.600 -0.040 0.000 1.054 315 K CA 2.120 58.378 56.287 -0.048 0.000 0.945 315 K CB -0.133 32.304 32.500 -0.105 0.000 0.728 315 K HN 0.254 nan 8.250 nan 0.000 0.462 316 E N 0.210 120.383 120.200 -0.045 0.000 2.024 316 E HA -0.083 4.269 4.350 0.003 0.000 0.190 316 E C 2.138 178.802 176.600 0.107 0.000 0.974 316 E CA 0.577 56.983 56.400 0.009 0.000 0.810 316 E CB -0.268 29.423 29.700 -0.014 0.000 0.775 316 E HN 0.317 nan 8.360 nan 0.000 0.453 317 I N 1.883 122.550 120.570 0.162 0.000 2.399 317 I HA -0.225 3.947 4.170 0.003 0.000 0.254 317 I C 2.163 178.401 176.117 0.201 0.000 1.146 317 I CA 1.155 62.594 61.300 0.232 0.000 1.412 317 I CB -1.123 37.029 38.000 0.254 0.000 1.076 317 I HN 0.114 nan 8.210 nan 0.000 0.432 318 T N 1.130 115.753 114.554 0.115 0.000 2.564 318 T HA -0.160 4.192 4.350 0.003 0.000 0.259 318 T C 2.005 176.739 174.700 0.056 0.000 1.087 318 T CA 2.006 64.145 62.100 0.066 0.000 1.184 318 T CB -0.298 68.588 68.868 0.031 0.000 0.864 318 T HN 0.468 nan 8.240 nan 0.000 0.403 319 A N 0.918 123.760 122.820 0.036 0.000 2.042 319 A HA -0.103 4.219 4.320 0.003 0.000 0.222 319 A C 2.245 179.843 177.584 0.023 0.000 1.167 319 A CA 1.551 53.598 52.037 0.017 0.000 0.649 319 A CB -0.930 18.069 19.000 -0.003 0.000 0.809 319 A HN 0.572 nan 8.150 nan 0.000 0.457 320 L N -1.435 119.818 121.223 0.050 0.000 2.162 320 L HA 0.127 4.468 4.340 0.003 0.000 0.205 320 L C 1.786 178.772 176.870 0.193 0.000 1.086 320 L CA 0.313 55.142 54.840 -0.020 0.000 0.778 320 L CB -0.757 41.211 42.059 -0.151 0.000 0.928 320 L HN 0.396 nan 8.230 nan 0.000 0.446 321 A N 0.025 123.028 122.820 0.305 0.000 2.280 321 A HA 0.443 4.765 4.320 0.003 0.000 0.268 321 A C -2.124 175.477 177.584 0.028 0.000 1.111 321 A CA -1.087 51.086 52.037 0.227 0.000 0.814 321 A CB -0.617 18.319 19.000 -0.107 0.000 1.093 321 A HN -0.033 nan 8.150 nan 0.000 0.498 322 P HA 0.020 nan 4.420 nan 0.000 0.269 322 P C 0.833 178.091 177.300 -0.070 0.000 1.211 322 P CA 0.660 63.721 63.100 -0.066 0.000 0.781 322 P CB 0.436 32.073 31.700 -0.106 0.000 0.877 323 S N -0.466 115.210 115.700 -0.040 0.000 2.402 323 S HA -0.153 4.319 4.470 0.003 0.000 0.229 323 S C 1.614 176.188 174.600 -0.044 0.000 1.021 323 S CA 1.664 59.844 58.200 -0.034 0.000 0.974 323 S CB -1.465 61.724 63.200 -0.019 0.000 0.800 323 S HN 0.672 nan 8.310 nan 0.000 0.484 324 T N -1.539 112.983 114.554 -0.054 0.000 3.051 324 T HA 0.285 4.637 4.350 0.003 0.000 0.255 324 T C 0.608 175.263 174.700 -0.076 0.000 1.085 324 T CA -0.212 61.857 62.100 -0.052 0.000 1.109 324 T CB -0.493 68.350 68.868 -0.041 0.000 0.921 324 T HN 0.242 nan 8.240 nan 0.000 0.488 325 M N 2.595 122.118 119.600 -0.128 0.000 2.250 325 M HA 0.357 4.839 4.480 0.003 0.000 0.337 325 M C -0.204 176.013 176.300 -0.139 0.000 1.161 325 M CA -0.301 54.880 55.300 -0.198 0.000 1.088 325 M CB 0.426 32.770 32.600 -0.427 0.000 1.639 325 M HN 0.102 nan 8.290 nan 0.000 0.447 326 K N 5.746 126.087 120.400 -0.100 0.000 2.293 326 K HA 0.526 4.848 4.320 0.003 0.000 0.267 326 K C -1.496 175.108 176.600 0.006 0.000 1.010 326 K CA -0.243 56.023 56.287 -0.035 0.000 0.875 326 K CB 0.340 32.836 32.500 -0.007 0.000 1.106 326 K HN 0.685 nan 8.250 nan 0.000 0.450 327 I N 2.990 123.575 120.570 0.024 0.000 2.707 327 I HA 0.482 4.654 4.170 0.003 0.000 0.309 327 I C -0.353 175.804 176.117 0.067 0.000 1.001 327 I CA -0.987 60.363 61.300 0.083 0.000 1.129 327 I CB 1.785 39.844 38.000 0.099 0.000 1.308 327 I HN 0.604 nan 8.210 nan 0.000 0.466 328 K N 4.195 124.643 120.400 0.080 0.000 2.610 328 K HA 0.338 4.659 4.320 0.003 0.000 0.274 328 K C -1.602 175.037 176.600 0.066 0.000 1.049 328 K CA -0.529 55.795 56.287 0.062 0.000 0.945 328 K CB 1.725 34.255 32.500 0.050 0.000 1.313 328 K HN 0.351 nan 8.250 nan 0.000 0.463 329 I N 5.102 125.710 120.570 0.064 0.000 2.352 329 I HA 0.208 4.380 4.170 0.003 0.000 0.290 329 I C 0.235 176.382 176.117 0.050 0.000 1.036 329 I CA -0.685 60.653 61.300 0.063 0.000 1.336 329 I CB 0.541 38.584 38.000 0.072 0.000 1.407 329 I HN 0.454 nan 8.210 nan 0.000 0.497 330 I N 6.314 126.910 120.570 0.044 0.000 2.282 330 I HA 0.271 4.443 4.170 0.003 0.000 0.290 330 I C 0.636 176.772 176.117 0.032 0.000 1.090 330 I CA 0.098 61.419 61.300 0.036 0.000 1.231 330 I CB 0.792 38.811 38.000 0.032 0.000 1.434 330 I HN 0.602 nan 8.210 nan 0.000 0.487 331 A N 8.212 131.051 122.820 0.032 0.000 2.394 331 A HA 0.762 5.083 4.320 0.003 0.000 0.333 331 A C -2.450 175.145 177.584 0.020 0.000 1.397 331 A CA -1.303 50.751 52.037 0.027 0.000 0.884 331 A CB -0.352 18.669 19.000 0.035 0.000 1.147 331 A HN 0.383 nan 8.150 nan 0.000 0.505 332 P HA 0.285 nan 4.420 nan 0.000 0.276 332 P C -2.097 175.206 177.300 0.004 0.000 1.235 332 P CA -1.268 61.840 63.100 0.014 0.000 0.772 332 P CB 0.869 32.581 31.700 0.019 0.000 0.871 333 P HA -0.213 nan 4.420 nan 0.000 0.216 333 P C 0.763 178.052 177.300 -0.018 0.000 1.157 333 P CA 1.562 64.660 63.100 -0.003 0.000 0.880 333 P CB -0.108 31.597 31.700 0.008 0.000 0.791 334 E N 0.557 120.758 120.200 0.000 0.000 2.351 334 E HA -0.052 4.300 4.350 0.003 0.000 0.236 334 E C 1.105 177.687 176.600 -0.030 0.000 1.341 334 E CA -0.121 56.274 56.400 -0.008 0.000 1.579 334 E CB -0.934 28.806 29.700 0.066 0.000 1.393 334 E HN 0.377 nan 8.360 nan 0.000 0.438 335 R N 0.994 121.464 120.500 -0.049 0.000 2.377 335 R HA -0.072 4.270 4.340 0.003 0.000 0.207 335 R C 1.602 177.845 176.300 -0.096 0.000 1.075 335 R CA 0.930 57.002 56.100 -0.048 0.000 1.035 335 R CB -0.041 30.235 30.300 -0.040 0.000 0.857 335 R HN 0.105 nan 8.270 nan 0.000 0.475 336 K N 0.144 120.424 120.400 -0.200 0.000 2.063 336 K HA -0.054 4.268 4.320 0.003 0.000 0.204 336 K C 0.149 176.598 176.600 -0.252 0.000 1.039 336 K CA 0.648 56.734 56.287 -0.334 0.000 0.957 336 K CB 0.136 32.258 32.500 -0.629 0.000 0.764 336 K HN 0.184 nan 8.250 nan 0.000 0.447 337 Y N 1.679 121.993 120.300 0.024 0.000 2.873 337 Y HA 0.180 4.732 4.550 0.002 0.000 0.375 337 Y C 1.455 177.431 175.900 0.127 0.000 1.070 337 Y CA -0.384 57.760 58.100 0.073 0.000 1.644 337 Y CB -0.264 38.225 38.460 0.050 0.000 1.495 337 Y HN 0.089 nan 8.280 nan 0.000 0.494 338 S N -0.595 115.204 115.700 0.164 0.000 2.325 338 S HA -0.141 4.330 4.470 0.003 0.000 0.213 338 S C 2.256 176.942 174.600 0.144 0.000 1.031 338 S CA 1.231 59.508 58.200 0.128 0.000 0.984 338 S CB -0.504 62.728 63.200 0.054 0.000 0.939 338 S HN 0.326 nan 8.310 nan 0.000 0.438 339 V N 0.891 120.875 119.914 0.118 0.000 2.226 339 V HA -0.308 3.813 4.120 0.003 0.000 0.254 339 V C 1.875 178.044 176.094 0.126 0.000 1.065 339 V CA 2.463 64.819 62.300 0.094 0.000 1.039 339 V CB -0.948 30.933 31.823 0.095 0.000 0.653 339 V HN 0.687 nan 8.190 nan 0.000 0.450 340 W N 0.226 121.555 121.300 0.047 0.000 2.302 340 W HA -0.262 4.400 4.660 0.003 0.000 0.320 340 W C 2.356 178.893 176.519 0.029 0.000 1.241 340 W CA 2.481 59.846 57.345 0.034 0.000 1.264 340 W CB -0.412 29.067 29.460 0.032 0.000 1.154 340 W HN 0.211 nan 8.180 nan 0.000 0.483 341 I N 0.463 121.193 120.570 0.267 0.000 2.087 341 I HA -0.374 3.798 4.170 0.003 0.000 0.240 341 I C 2.668 178.706 176.117 -0.132 0.000 1.054 341 I CA 1.927 63.280 61.300 0.088 0.000 1.311 341 I CB -1.568 36.536 38.000 0.174 0.000 1.024 341 I HN 0.240 nan 8.210 nan 0.000 0.402 342 G N 0.543 109.306 108.800 -0.062 0.000 2.574 342 G HA2 -0.311 3.650 3.960 0.003 0.000 0.220 342 G HA3 -0.311 3.650 3.960 0.003 0.000 0.220 342 G C 1.657 176.440 174.900 -0.195 0.000 1.173 342 G CA 1.213 46.267 45.100 -0.077 0.000 0.772 342 G HN 0.548 nan 8.290 nan 0.000 0.585 343 G N 0.409 109.036 108.800 -0.289 0.000 2.440 343 G HA2 -0.219 3.742 3.960 0.003 0.000 0.218 343 G HA3 -0.219 3.742 3.960 0.003 0.000 0.218 343 G C 2.146 176.765 174.900 -0.469 0.000 1.154 343 G CA 2.079 46.957 45.100 -0.370 0.000 0.767 343 G HN 0.737 nan 8.290 nan 0.000 0.552 344 S N 0.785 116.102 115.700 -0.638 0.000 2.363 344 S HA -0.166 4.305 4.470 0.003 0.000 0.218 344 S C 2.359 176.774 174.600 -0.309 0.000 1.035 344 S CA 1.487 59.365 58.200 -0.537 0.000 1.043 344 S CB -0.525 62.294 63.200 -0.635 0.000 0.986 344 S HN 0.356 nan 8.310 nan 0.000 0.423 345 I N 1.459 121.878 120.570 -0.251 0.000 2.094 345 I HA -0.275 3.897 4.170 0.003 0.000 0.236 345 I C 2.594 178.537 176.117 -0.290 0.000 1.016 345 I CA 1.935 63.119 61.300 -0.195 0.000 1.294 345 I CB -0.815 37.095 38.000 -0.151 0.000 1.006 345 I HN 0.403 nan 8.210 nan 0.000 0.397 346 L N 1.314 122.299 121.223 -0.397 0.000 2.030 346 L HA -0.320 4.021 4.340 0.003 0.000 0.222 346 L C 2.484 178.725 176.870 -1.049 0.000 1.082 346 L CA 2.649 57.053 54.840 -0.727 0.000 0.785 346 L CB -0.870 40.728 42.059 -0.768 0.000 0.895 346 L HN 0.314 nan 8.230 nan 0.000 0.439 347 A N -2.076 120.297 122.820 -0.746 0.000 2.015 347 A HA -0.107 4.214 4.320 0.003 0.000 0.219 347 A C 2.187 179.810 177.584 0.065 0.000 1.163 347 A CA 1.611 53.493 52.037 -0.258 0.000 0.646 347 A CB -0.708 18.301 19.000 0.014 0.000 0.806 347 A HN 0.561 nan 8.150 nan 0.000 0.448 348 S N -0.222 115.453 115.700 -0.042 0.000 2.650 348 S HA 0.250 4.721 4.470 0.003 0.000 0.219 348 S C 0.404 175.012 174.600 0.013 0.000 0.960 348 S CA -0.076 58.139 58.200 0.025 0.000 0.925 348 S CB -0.327 62.869 63.200 -0.006 0.000 0.775 348 S HN 0.415 nan 8.310 nan 0.000 0.525 349 L N 1.169 122.386 121.223 -0.010 0.000 2.326 349 L HA 0.266 4.608 4.340 0.003 0.000 0.278 349 L C 1.617 178.529 176.870 0.070 0.000 1.092 349 L CA -0.278 54.561 54.840 -0.001 0.000 0.810 349 L CB 1.308 43.322 42.059 -0.075 0.000 1.153 349 L HN 0.171 nan 8.230 nan 0.000 0.439 350 S N 1.657 117.374 115.700 0.027 0.000 2.354 350 S HA -0.187 4.285 4.470 0.003 0.000 0.219 350 S C 1.779 176.386 174.600 0.011 0.000 1.035 350 S CA 2.228 60.442 58.200 0.024 0.000 1.037 350 S CB -0.116 63.084 63.200 0.001 0.000 0.956 350 S HN 0.893 nan 8.310 nan 0.000 0.428 351 T N -1.637 112.911 114.554 -0.010 0.000 3.139 351 T HA -0.035 4.317 4.350 0.003 0.000 0.267 351 T C 1.087 175.771 174.700 -0.027 0.000 1.164 351 T CA 0.847 62.928 62.100 -0.032 0.000 1.075 351 T CB -0.552 68.283 68.868 -0.055 0.000 0.904 351 T HN 0.445 nan 8.240 nan 0.000 0.540 352 F N 0.805 120.642 119.950 -0.189 0.000 2.694 352 F HA 0.331 4.859 4.527 0.003 0.000 0.292 352 F C 2.052 177.657 175.800 -0.325 0.000 1.121 352 F CA -0.374 57.435 58.000 -0.318 0.000 1.352 352 F CB 0.181 38.949 39.000 -0.387 0.000 1.107 352 F HN -0.045 nan 8.300 nan 0.000 0.597 353 Q N 0.584 120.269 119.800 -0.192 0.000 2.050 353 Q HA -0.207 4.135 4.340 0.003 0.000 0.202 353 Q C 1.896 177.860 176.000 -0.060 0.000 0.980 353 Q CA 1.584 57.377 55.803 -0.016 0.000 0.840 353 Q CB -0.931 27.868 28.738 0.101 0.000 0.898 353 Q HN 0.524 nan 8.270 nan 0.000 0.424 354 Q N -0.562 119.177 119.800 -0.100 0.000 2.561 354 Q HA 0.008 4.350 4.340 0.003 0.000 0.217 354 Q C 1.545 177.465 176.000 -0.134 0.000 0.980 354 Q CA 0.560 56.318 55.803 -0.075 0.000 0.927 354 Q CB 0.031 28.735 28.738 -0.057 0.000 0.980 354 Q HN 0.403 nan 8.270 nan 0.000 0.525 355 M N -2.038 117.355 119.600 -0.346 0.000 2.421 355 M HA 0.056 4.538 4.480 0.003 0.000 0.258 355 M C -0.037 176.018 176.300 -0.409 0.000 1.122 355 M CA -0.063 54.977 55.300 -0.434 0.000 1.078 355 M CB 0.375 32.581 32.600 -0.657 0.000 1.380 355 M HN 0.106 nan 8.290 nan 0.000 0.499 356 W N 1.583 122.577 121.300 -0.511 0.000 1.959 356 W HA 0.090 4.751 4.660 0.002 0.000 0.352 356 W C 0.125 176.655 176.519 0.019 0.000 1.348 356 W CA 0.043 57.248 57.345 -0.233 0.000 1.411 356 W CB 0.234 29.605 29.460 -0.149 0.000 1.318 356 W HN -0.060 nan 8.180 nan 0.000 0.669 357 I N 1.555 122.420 120.570 0.491 0.000 2.389 357 I HA 0.177 4.349 4.170 0.003 0.000 0.288 357 I C 0.314 176.671 176.117 0.400 0.000 0.999 357 I CA -0.748 60.782 61.300 0.384 0.000 1.129 357 I CB 1.238 39.494 38.000 0.426 0.000 1.288 357 I HN 0.302 nan 8.210 nan 0.000 0.444 358 T N 1.910 116.579 114.554 0.191 0.000 2.928 358 T HA 0.249 4.600 4.350 0.003 0.000 0.284 358 T C 0.926 175.508 174.700 -0.196 0.000 1.008 358 T CA -0.700 61.442 62.100 0.070 0.000 1.057 358 T CB 2.089 70.965 68.868 0.014 0.000 1.018 358 T HN 0.600 nan 8.240 nan 0.000 0.493 359 K N 1.318 121.561 120.400 -0.262 0.000 2.059 359 K HA -0.246 4.076 4.320 0.003 0.000 0.212 359 K C 2.279 178.695 176.600 -0.305 0.000 1.050 359 K CA 2.272 58.256 56.287 -0.505 0.000 0.927 359 K CB -0.705 31.706 32.500 -0.149 0.000 0.714 359 K HN 0.806 nan 8.250 nan 0.000 0.447 360 Q N -0.095 119.610 119.800 -0.158 0.000 2.170 360 Q HA -0.159 4.183 4.340 0.003 0.000 0.203 360 Q C 1.739 177.677 176.000 -0.102 0.000 0.976 360 Q CA 1.755 57.491 55.803 -0.112 0.000 0.858 360 Q CB 0.024 28.720 28.738 -0.069 0.000 0.907 360 Q HN 0.533 nan 8.270 nan 0.000 0.433 361 E N -0.678 119.473 120.200 -0.082 0.000 2.106 361 E HA -0.202 4.150 4.350 0.003 0.000 0.192 361 E C 1.586 178.169 176.600 -0.028 0.000 0.984 361 E CA 0.892 57.272 56.400 -0.033 0.000 0.806 361 E CB -0.168 29.545 29.700 0.022 0.000 0.750 361 E HN 0.405 nan 8.360 nan 0.000 0.458 362 Y N 2.177 122.331 120.300 -0.243 0.000 2.403 362 Y HA -0.170 4.382 4.550 0.003 0.000 0.291 362 Y C 1.382 177.185 175.900 -0.162 0.000 1.143 362 Y CA 1.139 59.096 58.100 -0.239 0.000 1.257 362 Y CB 0.049 38.177 38.460 -0.554 0.000 0.984 362 Y HN -0.045 nan 8.280 nan 0.000 0.550 363 D N -0.236 119.959 120.400 -0.342 0.000 2.289 363 D HA -0.101 4.541 4.640 0.003 0.000 0.207 363 D C 1.719 177.875 176.300 -0.241 0.000 0.966 363 D CA 1.317 55.103 54.000 -0.357 0.000 0.868 363 D CB 0.089 40.753 40.800 -0.226 0.000 0.943 363 D HN 0.732 nan 8.370 nan 0.000 0.514 364 E N 0.313 120.416 120.200 -0.162 0.000 2.389 364 E HA 0.170 4.521 4.350 0.003 0.000 0.199 364 E C 1.450 177.998 176.600 -0.088 0.000 0.978 364 E CA 0.429 56.765 56.400 -0.106 0.000 0.912 364 E CB 0.165 29.825 29.700 -0.067 0.000 0.907 364 E HN 0.014 nan 8.360 nan 0.000 0.494 365 A N 0.532 123.302 122.820 -0.084 0.000 2.288 365 A HA 0.651 4.973 4.320 0.003 0.000 0.216 365 A C 1.315 178.881 177.584 -0.030 0.000 1.199 365 A CA 0.319 52.337 52.037 -0.032 0.000 0.891 365 A CB -0.167 18.844 19.000 0.019 0.000 0.923 365 A HN 0.546 nan 8.150 nan 0.000 0.500 366 G N 0.132 108.850 108.800 -0.137 0.000 2.693 366 G HA2 -0.184 3.777 3.960 0.003 0.000 0.226 366 G HA3 -0.184 3.777 3.960 0.003 0.000 0.226 366 G C -1.555 173.485 174.900 0.233 0.000 1.354 366 G CA -0.032 44.993 45.100 -0.126 0.000 0.873 366 G HN 0.210 nan 8.290 nan 0.000 0.562 367 P HA 0.046 nan 4.420 nan 0.000 0.235 367 P C 1.684 179.093 177.300 0.181 0.000 1.177 367 P CA 1.675 65.020 63.100 0.408 0.000 0.785 367 P CB -0.018 31.883 31.700 0.334 0.000 0.885 368 S N -0.523 115.272 115.700 0.158 0.000 2.595 368 S HA -0.090 4.382 4.470 0.003 0.000 0.235 368 S C 1.752 176.440 174.600 0.146 0.000 0.974 368 S CA 0.129 58.426 58.200 0.162 0.000 0.942 368 S CB -1.389 61.902 63.200 0.151 0.000 0.766 368 S HN -0.030 nan 8.310 nan 0.000 0.536 369 I N 1.242 121.888 120.570 0.126 0.000 2.493 369 I HA -0.016 4.155 4.170 0.003 0.000 0.254 369 I C 2.177 178.320 176.117 0.043 0.000 1.160 369 I CA 0.479 61.847 61.300 0.113 0.000 1.445 369 I CB -0.502 37.596 38.000 0.162 0.000 1.086 369 I HN 0.241 nan 8.210 nan 0.000 0.433 370 V N 1.158 121.028 119.914 -0.072 0.000 2.527 370 V HA -0.335 3.787 4.120 0.003 0.000 0.255 370 V C 2.217 178.135 176.094 -0.293 0.000 1.081 370 V CA 2.252 64.415 62.300 -0.229 0.000 1.092 370 V CB -0.965 30.629 31.823 -0.383 0.000 0.673 370 V HN 0.556 nan 8.190 nan 0.000 0.470 371 H N -0.791 118.288 119.070 0.016 0.000 2.548 371 H HA 0.185 4.742 4.556 0.003 0.000 0.265 371 H C 2.138 177.484 175.328 0.030 0.000 0.969 371 H CA 0.523 56.570 56.048 -0.000 0.000 1.155 371 H CB 0.238 30.000 29.762 -0.001 0.000 1.394 371 H HN 0.452 nan 8.280 nan 0.000 0.570 372 R N -0.192 120.391 120.500 0.138 0.000 2.335 372 R HA 0.086 4.428 4.340 0.003 0.000 0.210 372 R C 1.422 177.810 176.300 0.146 0.000 0.892 372 R CA 0.024 56.203 56.100 0.133 0.000 1.048 372 R CB 0.751 31.120 30.300 0.114 0.000 1.067 372 R HN -0.050 nan 8.270 nan 0.000 0.524 373 K N 0.022 120.510 120.400 0.147 0.000 2.273 373 K HA 0.167 4.489 4.320 0.003 0.000 0.206 373 K C 1.010 177.795 176.600 0.309 0.000 1.072 373 K CA 0.600 57.013 56.287 0.209 0.000 0.953 373 K CB 0.231 32.858 32.500 0.211 0.000 1.043 373 K HN 0.008 nan 8.250 nan 0.000 0.477 374 C N 4.357 123.759 119.300 0.170 0.000 2.554 374 C HA 0.256 4.718 4.460 0.003 0.000 0.434 374 C C 0.252 175.272 174.990 0.050 0.000 1.316 374 C CA -1.461 57.615 59.018 0.097 0.000 1.671 374 C CB -2.870 24.616 27.740 -0.424 0.000 2.172 374 C HN 0.459 nan 8.230 nan 0.000 0.601 375 F N 0.000 120.046 119.950 0.160 0.000 2.286 375 F HA 0.000 4.528 4.527 0.002 0.000 0.279 375 F CA 0.000 58.104 58.000 0.173 0.000 1.383 375 F CB 0.000 39.188 39.000 0.314 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574