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 2pav_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRHQXXX XXXXXXDSYV 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 0.000 174.724 174.700 0.041 0.000 1.109 5 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 5 T CB 0.000 68.773 68.868 -0.159 0.000 0.612 6 T N 1.977 116.619 114.554 0.146 0.000 2.771 6 T HA 0.742 5.093 4.350 0.001 0.000 0.281 6 T C -0.028 174.875 174.700 0.338 0.000 0.982 6 T CA -0.071 62.178 62.100 0.248 0.000 0.978 6 T CB 1.170 70.206 68.868 0.280 0.000 0.930 6 T HN 0.846 nan 8.240 nan 0.000 0.447 7 A N 3.836 126.797 122.820 0.236 0.000 2.445 7 A HA 0.573 4.894 4.320 0.001 0.000 0.242 7 A C 0.124 177.821 177.584 0.188 0.000 1.075 7 A CA -0.388 51.777 52.037 0.213 0.000 0.777 7 A CB -0.041 19.173 19.000 0.357 0.000 1.013 7 A HN 0.855 nan 8.150 nan 0.000 0.493 8 L N 1.690 122.970 121.223 0.094 0.000 2.379 8 L HA 0.534 4.875 4.340 0.001 0.000 0.269 8 L C -0.593 176.287 176.870 0.017 0.000 1.084 8 L CA -0.780 54.038 54.840 -0.037 0.000 0.802 8 L CB 1.451 43.452 42.059 -0.096 0.000 1.175 8 L HN 0.391 nan 8.230 nan 0.000 0.448 9 V N 1.101 121.008 119.914 -0.011 0.000 2.407 9 V HA 0.310 4.431 4.120 0.001 0.000 0.291 9 V C -0.653 175.517 176.094 0.126 0.000 1.018 9 V CA -0.464 61.790 62.300 -0.078 0.000 0.842 9 V CB 1.638 33.140 31.823 -0.536 0.000 0.996 9 V HN 0.827 nan 8.190 nan 0.000 0.426 10 C N 3.509 122.858 119.300 0.082 0.000 2.316 10 C HA 0.516 4.977 4.460 0.001 0.000 0.324 10 C C -0.183 174.896 174.990 0.148 0.000 1.226 10 C CA -0.685 58.414 59.018 0.135 0.000 1.450 10 C CB 0.745 28.518 27.740 0.054 0.000 2.123 10 C HN 0.921 nan 8.230 nan 0.000 0.454 11 D N 2.786 123.311 120.400 0.208 0.000 2.454 11 D HA 0.214 4.855 4.640 0.001 0.000 0.225 11 D C -0.320 176.033 176.300 0.088 0.000 1.081 11 D CA -0.025 54.071 54.000 0.160 0.000 0.864 11 D CB 0.291 41.231 40.800 0.233 0.000 1.040 11 D HN 0.544 nan 8.370 nan 0.000 0.517 12 N N 2.364 121.114 118.700 0.084 0.000 2.420 12 N HA 0.508 5.249 4.740 0.001 0.000 0.249 12 N C 0.199 175.707 175.510 -0.003 0.000 1.033 12 N CA -0.524 52.533 53.050 0.013 0.000 0.944 12 N CB 1.693 40.200 38.487 0.034 0.000 1.113 12 N HN 0.400 nan 8.380 nan 0.000 0.502 13 G N -0.020 108.760 108.800 -0.034 0.000 2.488 13 G HA2 0.157 4.117 3.960 0.001 0.000 0.318 13 G HA3 0.157 4.117 3.960 0.001 0.000 0.318 13 G C 0.612 175.496 174.900 -0.027 0.000 1.188 13 G CA -0.618 44.471 45.100 -0.019 0.000 0.944 13 G HN 0.459 nan 8.290 nan 0.000 0.495 14 S N -0.203 115.489 115.700 -0.012 0.000 2.399 14 S HA -0.090 4.381 4.470 0.001 0.000 0.231 14 S C 2.177 176.809 174.600 0.054 0.000 1.022 14 S CA 1.585 59.783 58.200 -0.004 0.000 0.983 14 S CB -0.072 63.106 63.200 -0.037 0.000 0.803 14 S HN 0.815 nan 8.310 nan 0.000 0.480 15 G N -0.272 108.547 108.800 0.032 0.000 2.798 15 G HA2 0.449 4.409 3.960 0.001 0.000 0.200 15 G HA3 0.449 4.409 3.960 0.001 0.000 0.200 15 G C 0.160 175.084 174.900 0.039 0.000 1.092 15 G CA -0.185 44.962 45.100 0.079 0.000 0.800 15 G HN 0.327 nan 8.290 nan 0.000 0.566 16 L N 1.217 122.421 121.223 -0.032 0.000 2.408 16 L HA 0.530 4.871 4.340 0.001 0.000 0.268 16 L C -0.889 175.860 176.870 -0.202 0.000 0.986 16 L CA -1.021 53.753 54.840 -0.110 0.000 0.820 16 L CB 2.963 44.986 42.059 -0.060 0.000 1.303 16 L HN -0.212 nan 8.230 nan 0.000 0.411 17 V N 2.382 122.024 119.914 -0.454 0.000 2.509 17 V HA 0.357 4.477 4.120 0.001 0.000 0.284 17 V C -0.254 175.560 176.094 -0.468 0.000 1.047 17 V CA -0.557 61.409 62.300 -0.557 0.000 0.952 17 V CB 1.479 32.642 31.823 -1.101 0.000 0.988 17 V HN 0.578 nan 8.190 nan 0.000 0.469 18 K N 3.573 123.850 120.400 -0.206 0.000 2.413 18 K HA 0.818 5.138 4.320 0.001 0.000 0.257 18 K C -0.530 176.014 176.600 -0.092 0.000 0.946 18 K CA 0.015 56.198 56.287 -0.173 0.000 0.823 18 K CB 1.982 34.479 32.500 -0.004 0.000 1.109 18 K HN 0.881 nan 8.250 nan 0.000 0.427 19 A N 1.500 124.194 122.820 -0.210 0.000 2.469 19 A HA 0.966 5.287 4.320 0.001 0.000 0.299 19 A C -0.304 177.201 177.584 -0.132 0.000 1.098 19 A CA -0.151 51.884 52.037 -0.003 0.000 0.737 19 A CB 1.734 20.736 19.000 0.004 0.000 1.312 19 A HN 0.718 nan 8.150 nan 0.000 0.414 20 G N -0.735 108.138 108.800 0.123 0.000 2.392 20 G HA2 0.497 4.457 3.960 0.001 0.000 0.260 20 G HA3 0.497 4.457 3.960 0.001 0.000 0.260 20 G C -1.776 173.099 174.900 -0.042 0.000 1.226 20 G CA -0.617 44.469 45.100 -0.023 0.000 0.913 20 G HN 0.680 nan 8.290 nan 0.000 0.483 21 F N 1.577 121.760 119.950 0.389 0.000 2.458 21 F HA 0.702 5.229 4.527 0.001 0.000 0.336 21 F C 0.946 176.868 175.800 0.204 0.000 1.114 21 F CA -0.174 57.956 58.000 0.217 0.000 0.987 21 F CB 2.120 41.193 39.000 0.121 0.000 1.130 21 F HN 0.686 nan 8.300 nan 0.000 0.458 22 A N 2.006 124.944 122.820 0.196 0.000 2.567 22 A HA 0.407 4.727 4.320 0.001 0.000 0.240 22 A C 1.262 178.901 177.584 0.092 0.000 1.053 22 A CA 0.963 53.013 52.037 0.021 0.000 0.755 22 A CB -0.788 18.208 19.000 -0.007 0.000 0.978 22 A HN 1.616 nan 8.150 nan 0.000 0.507 23 G N 2.108 110.926 108.800 0.029 0.000 2.254 23 G HA2 -0.183 3.778 3.960 0.001 0.000 0.225 23 G HA3 -0.183 3.778 3.960 0.001 0.000 0.225 23 G C -0.014 174.954 174.900 0.113 0.000 1.003 23 G CA 0.272 45.406 45.100 0.056 0.000 0.622 23 G HN 0.808 nan 8.290 nan 0.000 0.507 24 D N 1.194 121.729 120.400 0.224 0.000 2.339 24 D HA 0.425 5.066 4.640 0.001 0.000 0.245 24 D C 1.249 177.732 176.300 0.305 0.000 1.115 24 D CA 0.307 54.467 54.000 0.265 0.000 0.917 24 D CB 0.979 41.996 40.800 0.362 0.000 1.192 24 D HN 0.358 nan 8.370 nan 0.000 0.428 25 D N -0.428 120.089 120.400 0.196 0.000 2.340 25 D HA 0.177 4.818 4.640 0.001 0.000 0.220 25 D C -0.127 176.298 176.300 0.209 0.000 1.039 25 D CA -0.209 53.904 54.000 0.187 0.000 0.866 25 D CB 0.182 41.042 40.800 0.099 0.000 0.913 25 D HN 0.283 nan 8.370 nan 0.000 0.523 26 A N 0.248 123.136 122.820 0.114 0.000 2.604 26 A HA 0.593 4.913 4.320 0.001 0.000 0.295 26 A C -2.950 174.105 177.584 -0.882 0.000 1.067 26 A CA -1.475 50.416 52.037 -0.244 0.000 0.683 26 A CB 1.290 20.141 19.000 -0.249 0.000 1.281 26 A HN -0.061 nan 8.150 nan 0.000 0.407 27 P HA 0.188 nan 4.420 nan 0.000 0.271 27 P C 0.259 177.103 177.300 -0.760 0.000 1.216 27 P CA -0.006 62.075 63.100 -1.699 0.000 0.771 27 P CB 0.853 31.618 31.700 -1.558 0.000 0.864 28 R N 2.016 122.235 120.500 -0.468 0.000 2.115 28 R HA 0.068 4.408 4.340 0.001 0.000 0.230 28 R C 0.681 176.884 176.300 -0.162 0.000 1.111 28 R CA 1.094 57.075 56.100 -0.197 0.000 0.976 28 R CB 0.061 30.362 30.300 0.001 0.000 0.870 28 R HN 0.575 nan 8.270 nan 0.000 0.445 29 A N 0.574 123.289 122.820 -0.174 0.000 2.359 29 A HA 0.558 4.878 4.320 0.001 0.000 0.303 29 A C -1.082 176.489 177.584 -0.022 0.000 1.066 29 A CA -0.525 51.511 52.037 -0.001 0.000 0.730 29 A CB 1.935 21.023 19.000 0.147 0.000 1.211 29 A HN -0.036 nan 8.150 nan 0.000 0.439 30 V N 3.250 123.193 119.914 0.048 0.000 2.525 30 V HA 0.764 4.884 4.120 0.001 0.000 0.299 30 V C -0.988 175.186 176.094 0.135 0.000 1.034 30 V CA -0.371 61.907 62.300 -0.036 0.000 0.863 30 V CB 0.838 32.627 31.823 -0.057 0.000 0.999 30 V HN 1.019 nan 8.190 nan 0.000 0.423 31 F N 3.962 123.910 119.950 -0.003 0.000 2.693 31 F HA 0.839 5.367 4.527 0.001 0.000 0.309 31 F C -3.076 172.720 175.800 -0.005 0.000 1.129 31 F CA -2.711 55.290 58.000 0.002 0.000 0.948 31 F CB 1.570 40.578 39.000 0.014 0.000 1.315 31 F HN 0.276 nan 8.300 nan 0.000 0.447 32 P HA 0.001 nan 4.420 nan 0.000 0.268 32 P C -0.197 177.124 177.300 0.034 0.000 1.204 32 P CA 0.111 63.248 63.100 0.062 0.000 0.768 32 P CB 1.490 33.224 31.700 0.057 0.000 0.842 33 S N 3.721 119.388 115.700 -0.056 0.000 4.139 33 S HA 0.276 4.746 4.470 0.001 0.000 0.215 33 S C 0.011 174.499 174.600 -0.185 0.000 1.390 33 S CA -0.509 57.637 58.200 -0.091 0.000 0.885 33 S CB -1.725 61.428 63.200 -0.079 0.000 1.560 33 S HN 0.237 nan 8.310 nan 0.000 0.449 34 I N 2.591 123.030 120.570 -0.218 0.000 2.647 34 I HA 0.486 4.657 4.170 0.001 0.000 0.295 34 I C -0.874 175.111 176.117 -0.219 0.000 1.078 34 I CA -1.068 59.999 61.300 -0.388 0.000 1.048 34 I CB 2.432 40.163 38.000 -0.450 0.000 1.239 34 I HN 0.006 nan 8.210 nan 0.000 0.421 35 V N 3.579 123.367 119.914 -0.210 0.000 2.487 35 V HA 0.690 4.810 4.120 0.001 0.000 0.298 35 V C 0.256 176.288 176.094 -0.103 0.000 1.028 35 V CA -0.466 61.756 62.300 -0.130 0.000 0.860 35 V CB 1.749 33.508 31.823 -0.108 0.000 0.991 35 V HN 0.913 nan 8.190 nan 0.000 0.427 36 G N 4.135 112.909 108.800 -0.043 0.000 2.416 36 G HA2 0.771 4.732 3.960 0.001 0.000 0.329 36 G HA3 0.771 4.732 3.960 0.001 0.000 0.329 36 G C -0.784 174.140 174.900 0.041 0.000 1.173 36 G CA -0.685 44.413 45.100 -0.003 0.000 0.929 36 G HN 0.617 nan 8.290 nan 0.000 0.475 37 R N 1.578 122.086 120.500 0.015 0.000 2.854 37 R HA 0.433 4.774 4.340 0.001 0.000 0.271 37 R C -2.736 173.570 176.300 0.010 0.000 0.994 37 R CA -1.797 54.311 56.100 0.013 0.000 0.945 37 R CB 2.389 32.679 30.300 -0.016 0.000 1.194 37 R HN 0.300 nan 8.270 nan 0.000 0.476 38 P HA 0.014 nan 4.420 nan 0.000 0.264 38 P C -0.023 177.222 177.300 -0.091 0.000 1.183 38 P CA 0.177 63.270 63.100 -0.010 0.000 0.763 38 P CB 0.585 32.296 31.700 0.017 0.000 0.807 39 R N 1.237 121.608 120.500 -0.216 0.000 2.120 39 R HA -0.092 4.248 4.340 0.001 0.000 0.234 39 R C 0.218 176.236 176.300 -0.470 0.000 1.123 39 R CA 1.215 57.062 56.100 -0.423 0.000 0.975 39 R CB -0.312 29.569 30.300 -0.698 0.000 0.866 39 R HN 0.721 nan 8.270 nan 0.000 0.446 40 H N -0.817 118.264 119.070 0.017 0.000 2.690 40 H HA 0.217 4.774 4.556 0.001 0.000 0.368 40 H C -0.315 175.022 175.328 0.015 0.000 1.150 40 H CA -1.011 55.046 56.048 0.014 0.000 1.174 40 H CB 1.368 31.138 29.762 0.013 0.000 1.684 40 H HN -0.127 nan 8.280 nan 0.000 0.538 52 S N -0.944 114.543 115.700 -0.356 0.000 2.547 52 S HA 0.692 5.162 4.470 0.001 0.000 0.270 52 S C -1.701 172.565 174.600 -0.558 0.000 1.150 52 S CA -0.836 57.183 58.200 -0.301 0.000 0.850 52 S CB 1.270 64.378 63.200 -0.153 0.000 1.118 52 S HN 0.205 nan 8.310 nan 0.000 0.461 53 Y N -0.119 120.136 120.300 -0.075 0.000 2.536 53 Y HA 0.772 5.323 4.550 0.000 0.000 0.347 53 Y C -0.296 175.499 175.900 -0.175 0.000 1.000 53 Y CA -1.022 57.014 58.100 -0.107 0.000 1.051 53 Y CB 2.189 40.593 38.460 -0.094 0.000 1.259 53 Y HN 0.679 nan 8.280 nan 0.000 0.468 54 V N 1.230 121.051 119.914 -0.154 0.000 2.823 54 V HA 0.809 4.929 4.120 0.001 0.000 0.312 54 V C 0.446 176.321 176.094 -0.365 0.000 1.072 54 V CA -0.230 61.863 62.300 -0.345 0.000 0.937 54 V CB 1.108 32.539 31.823 -0.653 0.000 1.013 54 V HN 1.111 nan 8.190 nan 0.000 0.430 55 G N 3.350 112.054 108.800 -0.160 0.000 2.531 55 G HA2 -0.260 3.700 3.960 0.001 0.000 0.274 55 G HA3 -0.260 3.700 3.960 0.001 0.000 0.274 55 G C 0.496 175.380 174.900 -0.027 0.000 1.159 55 G CA 0.633 45.732 45.100 -0.002 0.000 0.969 55 G HN 0.639 nan 8.290 nan 0.000 0.554 56 D N 0.510 120.901 120.400 -0.014 0.000 2.117 56 D HA -0.044 4.596 4.640 0.001 0.000 0.197 56 D C 2.136 178.413 176.300 -0.040 0.000 0.987 56 D CA 1.577 55.577 54.000 -0.001 0.000 0.829 56 D CB -0.271 40.537 40.800 0.013 0.000 0.961 56 D HN 0.647 nan 8.370 nan 0.000 0.460 57 E N 0.604 120.770 120.200 -0.056 0.000 2.110 57 E HA -0.144 4.206 4.350 0.001 0.000 0.193 57 E C 1.997 178.521 176.600 -0.127 0.000 0.988 57 E CA 1.027 57.385 56.400 -0.070 0.000 0.804 57 E CB 0.049 29.751 29.700 0.003 0.000 0.745 57 E HN 0.168 nan 8.360 nan 0.000 0.458 58 A N 0.587 123.361 122.820 -0.078 0.000 1.902 58 A HA -0.241 4.079 4.320 0.001 0.000 0.217 58 A C 2.109 179.633 177.584 -0.099 0.000 1.181 58 A CA 1.632 53.623 52.037 -0.076 0.000 0.623 58 A CB -0.558 18.410 19.000 -0.053 0.000 0.818 58 A HN 0.329 nan 8.150 nan 0.000 0.443 59 Q N -0.445 119.310 119.800 -0.076 0.000 2.084 59 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 59 Q C 2.416 178.379 176.000 -0.061 0.000 0.978 59 Q CA 1.711 57.480 55.803 -0.056 0.000 0.844 59 Q CB -0.112 28.611 28.738 -0.026 0.000 0.898 59 Q HN 0.655 nan 8.270 nan 0.000 0.426 60 S N 0.560 116.215 115.700 -0.074 0.000 2.383 60 S HA -0.114 4.356 4.470 0.001 0.000 0.229 60 S C 1.195 175.729 174.600 -0.110 0.000 1.030 60 S CA 1.207 59.360 58.200 -0.079 0.000 1.002 60 S CB -0.022 63.128 63.200 -0.083 0.000 0.829 60 S HN 0.285 nan 8.310 nan 0.000 0.467 61 K N 1.262 121.560 120.400 -0.171 0.000 2.446 61 K HA 0.124 4.445 4.320 0.001 0.000 0.203 61 K C 1.689 178.202 176.600 -0.145 0.000 1.027 61 K CA -0.198 55.963 56.287 -0.209 0.000 1.166 61 K CB 0.159 32.407 32.500 -0.421 0.000 0.869 61 K HN 0.377 nan 8.250 nan 0.000 0.504 62 R N 0.078 120.520 120.500 -0.097 0.000 2.200 62 R HA -0.092 4.248 4.340 0.001 0.000 0.234 62 R C 1.740 178.008 176.300 -0.054 0.000 1.127 62 R CA 1.583 57.643 56.100 -0.067 0.000 0.989 62 R CB -0.665 29.610 30.300 -0.042 0.000 0.869 62 R HN 0.122 nan 8.270 nan 0.000 0.459 63 G N 2.302 111.072 108.800 -0.051 0.000 2.471 63 G HA2 -0.120 3.840 3.960 0.001 0.000 0.219 63 G HA3 -0.120 3.840 3.960 0.001 0.000 0.219 63 G C 1.465 176.343 174.900 -0.037 0.000 1.125 63 G CA 0.747 45.827 45.100 -0.034 0.000 0.775 63 G HN 0.576 nan 8.290 nan 0.000 0.548 64 I N -2.628 117.908 120.570 -0.056 0.000 4.009 64 I HA 0.529 4.699 4.170 0.001 0.000 0.331 64 I C -0.382 175.690 176.117 -0.075 0.000 1.462 64 I CA -0.399 60.867 61.300 -0.056 0.000 1.117 64 I CB 0.233 38.210 38.000 -0.037 0.000 1.091 64 I HN -0.165 nan 8.210 nan 0.000 0.410 65 L N 0.343 121.523 121.223 -0.072 0.000 2.333 65 L HA 0.585 4.925 4.340 0.001 0.000 0.263 65 L C -0.322 176.508 176.870 -0.066 0.000 1.014 65 L CA -0.718 54.088 54.840 -0.056 0.000 0.820 65 L CB 2.268 44.311 42.059 -0.027 0.000 1.352 65 L HN -0.095 nan 8.230 nan 0.000 0.421 66 T N 2.818 117.336 114.554 -0.059 0.000 2.743 66 T HA 0.519 4.869 4.350 0.001 0.000 0.292 66 T C -0.198 174.477 174.700 -0.041 0.000 0.972 66 T CA -0.346 61.725 62.100 -0.047 0.000 0.967 66 T CB 0.351 69.191 68.868 -0.046 0.000 0.926 66 T HN 0.221 nan 8.240 nan 0.000 0.459 67 L N 4.101 125.298 121.223 -0.043 0.000 2.312 67 L HA 0.564 4.904 4.340 0.001 0.000 0.281 67 L C 0.412 177.237 176.870 -0.076 0.000 1.070 67 L CA -0.618 54.171 54.840 -0.086 0.000 0.805 67 L CB 1.003 42.998 42.059 -0.106 0.000 1.174 67 L HN 0.395 nan 8.230 nan 0.000 0.434 68 K N 2.462 122.781 120.400 -0.135 0.000 2.426 68 K HA 0.468 4.789 4.320 0.001 0.000 0.251 68 K C -1.672 174.809 176.600 -0.198 0.000 0.941 68 K CA -0.801 55.444 56.287 -0.069 0.000 0.808 68 K CB 2.446 34.923 32.500 -0.038 0.000 1.265 68 K HN 0.234 nan 8.250 nan 0.000 0.432 69 Y N 1.752 122.015 120.300 -0.063 0.000 2.434 69 Y HA 0.198 4.748 4.550 0.001 0.000 0.341 69 Y C -1.706 174.125 175.900 -0.115 0.000 0.965 69 Y CA -2.133 55.918 58.100 -0.081 0.000 1.205 69 Y CB 1.047 39.465 38.460 -0.070 0.000 1.121 69 Y HN 0.493 nan 8.280 nan 0.000 0.507 70 P HA -0.023 nan 4.420 nan 0.000 0.229 70 P C -0.175 177.012 177.300 -0.189 0.000 1.160 70 P CA 1.195 64.198 63.100 -0.161 0.000 0.777 70 P CB 0.582 32.130 31.700 -0.253 0.000 0.814 71 I N -0.193 120.311 120.570 -0.110 0.000 2.339 71 I HA 0.305 4.475 4.170 0.001 0.000 0.290 71 I C 0.571 176.660 176.117 -0.046 0.000 0.994 71 I CA -0.762 60.473 61.300 -0.107 0.000 1.191 71 I CB 1.627 39.567 38.000 -0.099 0.000 1.343 71 I HN -0.149 nan 8.210 nan 0.000 0.458 75 I N 2.466 123.040 120.570 0.007 0.000 2.377 75 I HA 0.454 4.624 4.170 0.001 0.000 0.293 75 I C 0.286 176.349 176.117 -0.091 0.000 0.987 75 I CA -1.316 59.983 61.300 -0.002 0.000 1.185 75 I CB 1.406 39.424 38.000 0.030 0.000 1.341 75 I HN -0.050 nan 8.210 nan 0.000 0.455 76 I N 5.814 126.286 120.570 -0.163 0.000 2.587 76 I HA -0.019 4.152 4.170 0.001 0.000 0.284 76 I C 1.355 177.185 176.117 -0.479 0.000 1.134 76 I CA 0.446 61.478 61.300 -0.447 0.000 1.410 76 I CB 0.607 38.126 38.000 -0.802 0.000 1.392 76 I HN 0.748 nan 8.210 nan 0.000 0.545 77 T N 0.570 114.866 114.554 -0.430 0.000 2.958 77 T HA 0.111 4.461 4.350 0.001 0.000 0.256 77 T C 0.533 175.055 174.700 -0.297 0.000 0.983 77 T CA -0.271 61.667 62.100 -0.270 0.000 0.924 77 T CB 0.141 68.947 68.868 -0.103 0.000 1.136 77 T HN 0.460 nan 8.240 nan 0.000 0.506 78 N N -0.063 118.393 118.700 -0.406 0.000 2.569 78 N HA 0.257 4.998 4.740 0.001 0.000 0.254 78 N C -0.564 174.754 175.510 -0.320 0.000 1.004 78 N CA -0.683 52.221 53.050 -0.243 0.000 0.904 78 N CB 0.874 39.280 38.487 -0.134 0.000 1.165 78 N HN 0.298 nan 8.380 nan 0.000 0.513 79 W N 1.814 123.120 121.300 0.010 0.000 2.418 79 W HA 0.022 4.682 4.660 0.001 0.000 0.292 79 W C 1.596 178.134 176.519 0.031 0.000 1.213 79 W CA 0.206 57.569 57.345 0.029 0.000 1.283 79 W CB 0.270 29.777 29.460 0.078 0.000 1.119 79 W HN 0.449 nan 8.180 nan 0.000 0.542 80 D N 0.343 120.872 120.400 0.215 0.000 2.104 80 D HA -0.180 4.461 4.640 0.001 0.000 0.194 80 D C 1.454 177.790 176.300 0.061 0.000 0.994 80 D CA 1.663 55.743 54.000 0.132 0.000 0.830 80 D CB -0.587 40.266 40.800 0.089 0.000 0.959 80 D HN 0.110 nan 8.370 nan 0.000 0.452 81 D N -0.291 120.103 120.400 -0.011 0.000 2.183 81 D HA -0.087 4.554 4.640 0.001 0.000 0.203 81 D C 1.946 178.169 176.300 -0.128 0.000 0.969 81 D CA 0.358 54.320 54.000 -0.064 0.000 0.842 81 D CB -0.191 40.553 40.800 -0.094 0.000 0.957 81 D HN 0.090 nan 8.370 nan 0.000 0.484 82 M N 0.799 120.269 119.600 -0.216 0.000 2.159 82 M HA -0.114 4.366 4.480 0.001 0.000 0.263 82 M C 1.830 177.917 176.300 -0.354 0.000 1.063 82 M CA 1.454 56.464 55.300 -0.484 0.000 1.110 82 M CB -0.167 31.991 32.600 -0.736 0.000 1.374 82 M HN -0.064 nan 8.290 nan 0.000 0.411 83 E N -0.527 119.725 120.200 0.086 0.000 2.110 83 E HA -0.215 4.136 4.350 0.001 0.000 0.193 83 E C 1.688 178.534 176.600 0.411 0.000 0.988 83 E CA 1.030 57.711 56.400 0.469 0.000 0.804 83 E CB 0.107 30.071 29.700 0.440 0.000 0.745 83 E HN 0.349 nan 8.360 nan 0.000 0.458 84 K N 0.437 120.949 120.400 0.186 0.000 2.097 84 K HA -0.124 4.197 4.320 0.001 0.000 0.206 84 K C 2.183 178.894 176.600 0.184 0.000 1.049 84 K CA 0.891 57.278 56.287 0.168 0.000 0.933 84 K CB -0.280 32.245 32.500 0.043 0.000 0.717 84 K HN 0.338 nan 8.250 nan 0.000 0.442 85 I N -0.438 120.155 120.570 0.038 0.000 2.142 85 I HA -0.281 3.889 4.170 0.001 0.000 0.240 85 I C 2.343 178.526 176.117 0.110 0.000 1.078 85 I CA 1.169 62.481 61.300 0.020 0.000 1.343 85 I CB -0.355 37.536 38.000 -0.182 0.000 1.046 85 I HN 0.206 nan 8.210 nan 0.000 0.405 86 W N 0.701 122.018 121.300 0.029 0.000 2.355 86 W HA -0.222 4.439 4.660 0.001 0.000 0.309 86 W C 2.733 179.045 176.519 -0.344 0.000 1.206 86 W CA 1.368 58.517 57.345 -0.325 0.000 1.284 86 W CB -1.482 27.793 29.460 -0.310 0.000 1.145 86 W HN 0.339 nan 8.180 nan 0.000 0.502 87 H N -0.771 118.527 119.070 0.381 0.000 2.319 87 H HA -0.216 4.340 4.556 0.001 0.000 0.299 87 H C 2.163 177.733 175.328 0.405 0.000 1.092 87 H CA 2.406 58.804 56.048 0.583 0.000 1.302 87 H CB -0.480 29.671 29.762 0.649 0.000 1.373 87 H HN 0.227 nan 8.280 nan 0.000 0.497 88 H N -0.037 119.225 119.070 0.319 0.000 2.352 88 H HA -0.094 4.463 4.556 0.001 0.000 0.299 88 H C 2.072 177.397 175.328 -0.005 0.000 1.097 88 H CA 2.512 58.647 56.048 0.145 0.000 1.311 88 H CB -0.083 29.701 29.762 0.037 0.000 1.377 88 H HN 0.235 nan 8.280 nan 0.000 0.504 89 T N 0.220 114.765 114.554 -0.016 0.000 2.708 89 T HA -0.138 4.212 4.350 0.001 0.000 0.266 89 T C 1.556 176.110 174.700 -0.245 0.000 1.037 89 T CA 1.592 63.623 62.100 -0.115 0.000 1.146 89 T CB -0.411 68.385 68.868 -0.119 0.000 0.865 89 T HN 0.194 nan 8.240 nan 0.000 0.435 90 F N 0.154 119.974 119.950 -0.217 0.000 2.084 90 F HA 0.066 4.593 4.527 0.001 0.000 0.296 90 F C 2.170 177.701 175.800 -0.448 0.000 1.111 90 F CA 0.575 58.317 58.000 -0.430 0.000 1.224 90 F CB -1.114 37.476 39.000 -0.682 0.000 0.991 90 F HN 0.185 nan 8.300 nan 0.000 0.471 91 Y N -0.334 119.941 120.300 -0.042 0.000 2.286 91 Y HA -0.050 4.501 4.550 0.001 0.000 0.293 91 Y C 2.023 177.851 175.900 -0.120 0.000 1.124 91 Y CA 1.420 59.463 58.100 -0.096 0.000 1.178 91 Y CB -0.865 37.489 38.460 -0.176 0.000 1.010 91 Y HN 0.095 nan 8.280 nan 0.000 0.536 92 N N -1.135 117.501 118.700 -0.107 0.000 2.436 92 N HA -0.063 4.677 4.740 0.001 0.000 0.178 92 N C 1.515 176.847 175.510 -0.297 0.000 1.026 92 N CA 0.565 53.467 53.050 -0.248 0.000 0.880 92 N CB 0.208 38.409 38.487 -0.477 0.000 1.061 92 N HN 0.129 nan 8.380 nan 0.000 0.434 93 E N 0.884 120.851 120.200 -0.389 0.000 2.075 93 E HA 0.075 4.426 4.350 0.001 0.000 0.190 93 E C 1.867 178.404 176.600 -0.104 0.000 0.969 93 E CA 0.646 56.894 56.400 -0.254 0.000 0.815 93 E CB 0.166 29.710 29.700 -0.259 0.000 0.776 93 E HN 0.335 nan 8.360 nan 0.000 0.457 94 L N -0.011 121.154 121.223 -0.097 0.000 2.354 94 L HA 0.170 4.511 4.340 0.001 0.000 0.212 94 L C 0.296 177.197 176.870 0.050 0.000 1.091 94 L CA 0.038 54.859 54.840 -0.032 0.000 0.828 94 L CB 0.091 42.041 42.059 -0.183 0.000 0.973 94 L HN -0.009 nan 8.230 nan 0.000 0.461 95 R N 0.507 121.002 120.500 -0.008 0.000 3.332 95 R HA -0.111 4.230 4.340 0.001 0.000 0.263 95 R C -0.670 175.649 176.300 0.031 0.000 1.053 95 R CA 0.631 56.746 56.100 0.025 0.000 0.705 95 R CB -2.439 27.889 30.300 0.046 0.000 1.166 95 R HN 0.332 nan 8.270 nan 0.000 0.427 96 V N -3.649 116.229 119.914 -0.061 0.000 3.001 96 V HA 0.946 5.066 4.120 0.001 0.000 0.314 96 V C 0.148 176.103 176.094 -0.231 0.000 1.099 96 V CA -0.653 61.607 62.300 -0.066 0.000 0.989 96 V CB 2.441 34.151 31.823 -0.188 0.000 1.040 96 V HN 0.283 nan 8.190 nan 0.000 0.434 97 A N 3.395 126.163 122.820 -0.087 0.000 2.252 97 A HA 0.753 5.074 4.320 0.001 0.000 0.309 97 A C -1.263 176.202 177.584 -0.198 0.000 1.285 97 A CA -1.626 50.313 52.037 -0.164 0.000 0.900 97 A CB 0.617 19.625 19.000 0.013 0.000 1.157 97 A HN 0.807 nan 8.150 nan 0.000 0.536 98 P HA -0.206 nan 4.420 nan 0.000 0.222 98 P C 1.003 178.116 177.300 -0.311 0.000 1.147 98 P CA 1.237 63.923 63.100 -0.689 0.000 0.790 98 P CB 0.200 31.144 31.700 -1.260 0.000 0.780 99 E N 1.039 121.138 120.200 -0.168 0.000 2.409 99 E HA -0.178 4.172 4.350 0.001 0.000 0.198 99 E C 1.147 177.668 176.600 -0.132 0.000 1.024 99 E CA 1.004 57.341 56.400 -0.105 0.000 0.861 99 E CB -0.649 29.028 29.700 -0.038 0.000 0.788 99 E HN 0.395 nan 8.360 nan 0.000 0.521 100 E N 0.008 120.110 120.200 -0.163 0.000 2.474 100 E HA 0.059 4.410 4.350 0.001 0.000 0.194 100 E C -0.067 176.211 176.600 -0.536 0.000 1.041 100 E CA 0.178 56.382 56.400 -0.326 0.000 0.874 100 E CB 0.217 29.689 29.700 -0.380 0.000 0.914 100 E HN 0.356 nan 8.360 nan 0.000 0.498 101 H N 0.404 119.358 119.070 -0.193 0.000 2.744 101 H HA 0.260 4.817 4.556 0.001 0.000 0.339 101 H C -2.577 172.583 175.328 -0.281 0.000 1.004 101 H CA -2.434 53.498 56.048 -0.193 0.000 1.257 101 H CB 1.585 31.262 29.762 -0.143 0.000 1.552 101 H HN -0.089 nan 8.280 nan 0.000 0.522 102 P HA 0.006 nan 4.420 nan 0.000 0.266 102 P C -0.272 176.843 177.300 -0.309 0.000 1.195 102 P CA 0.274 63.006 63.100 -0.613 0.000 0.768 102 P CB 0.632 31.518 31.700 -1.355 0.000 0.838 103 T N 3.734 118.213 114.554 -0.125 0.000 2.847 103 T HA 0.369 4.719 4.350 0.001 0.000 0.291 103 T C -0.586 174.335 174.700 0.367 0.000 0.998 103 T CA -0.393 61.770 62.100 0.105 0.000 0.967 103 T CB 0.411 69.261 68.868 -0.030 0.000 0.954 103 T HN 0.138 nan 8.240 nan 0.000 0.441 104 L N 5.787 127.232 121.223 0.370 0.000 2.265 104 L HA 0.592 4.932 4.340 0.001 0.000 0.288 104 L C -0.996 175.937 176.870 0.104 0.000 1.058 104 L CA -0.182 54.812 54.840 0.256 0.000 0.809 104 L CB -0.006 42.075 42.059 0.037 0.000 1.179 104 L HN 0.571 nan 8.230 nan 0.000 0.429 105 L N 3.764 125.050 121.223 0.105 0.000 2.332 105 L HA 0.690 5.031 4.340 0.001 0.000 0.269 105 L C 0.400 177.323 176.870 0.089 0.000 1.016 105 L CA -0.742 54.143 54.840 0.075 0.000 0.809 105 L CB 1.998 44.081 42.059 0.041 0.000 1.280 105 L HN 0.727 nan 8.230 nan 0.000 0.447 106 T N -1.660 112.954 114.554 0.100 0.000 2.932 106 T HA 0.671 5.022 4.350 0.001 0.000 0.289 106 T C -0.736 174.028 174.700 0.107 0.000 1.039 106 T CA -0.739 61.413 62.100 0.086 0.000 1.024 106 T CB 2.220 71.128 68.868 0.067 0.000 1.090 106 T HN 0.769 nan 8.240 nan 0.000 0.496 107 E N 0.578 120.829 120.200 0.085 0.000 2.408 107 E HA 0.656 5.007 4.350 0.001 0.000 0.275 107 E C -0.790 175.838 176.600 0.046 0.000 0.935 107 E CA -1.624 54.828 56.400 0.086 0.000 0.775 107 E CB 1.692 31.451 29.700 0.098 0.000 1.277 107 E HN 0.880 nan 8.360 nan 0.000 0.455 108 A N 1.986 124.828 122.820 0.037 0.000 2.425 108 A HA 0.398 4.718 4.320 0.001 0.000 0.242 108 A C -2.217 175.305 177.584 -0.103 0.000 1.077 108 A CA -1.129 50.895 52.037 -0.022 0.000 0.781 108 A CB -0.506 18.516 19.000 0.037 0.000 1.020 108 A HN 0.480 nan 8.150 nan 0.000 0.494 109 P HA 0.166 nan 4.420 nan 0.000 0.264 109 P C 0.163 177.345 177.300 -0.197 0.000 1.183 109 P CA 0.496 63.406 63.100 -0.317 0.000 0.763 109 P CB 0.112 31.414 31.700 -0.663 0.000 0.807 110 L N -1.455 119.730 121.223 -0.063 0.000 4.291 110 L HA -0.279 4.062 4.340 0.001 0.000 0.413 110 L C 0.568 177.463 176.870 0.042 0.000 1.162 110 L CA -0.073 54.771 54.840 0.006 0.000 0.961 110 L CB -2.068 40.004 42.059 0.021 0.000 2.095 110 L HN 0.482 nan 8.230 nan 0.000 0.838 111 N N 2.028 120.757 118.700 0.048 0.000 2.359 111 N HA 0.151 4.892 4.740 0.001 0.000 0.261 111 N C -2.058 173.520 175.510 0.114 0.000 1.267 111 N CA -0.699 52.406 53.050 0.091 0.000 0.864 111 N CB 0.599 39.150 38.487 0.107 0.000 1.063 111 N HN -0.001 nan 8.380 nan 0.000 0.474 112 P HA 0.011 nan 4.420 nan 0.000 0.267 112 P C 0.459 177.852 177.300 0.155 0.000 1.200 112 P CA -0.027 63.145 63.100 0.121 0.000 0.772 112 P CB 0.558 32.335 31.700 0.128 0.000 0.855 113 K N 2.298 122.771 120.400 0.121 0.000 2.059 113 K HA -0.264 4.056 4.320 0.001 0.000 0.212 113 K C 1.923 178.682 176.600 0.265 0.000 1.050 113 K CA 2.240 58.642 56.287 0.192 0.000 0.927 113 K CB -0.641 31.831 32.500 -0.046 0.000 0.714 113 K HN 0.498 nan 8.250 nan 0.000 0.447 114 A N 1.531 124.452 122.820 0.168 0.000 1.972 114 A HA -0.205 4.116 4.320 0.001 0.000 0.219 114 A C 1.976 179.643 177.584 0.138 0.000 1.169 114 A CA 1.548 53.666 52.037 0.136 0.000 0.635 114 A CB -0.541 18.516 19.000 0.096 0.000 0.810 114 A HN 0.325 nan 8.150 nan 0.000 0.446 115 N N 0.543 119.381 118.700 0.229 0.000 2.106 115 N HA -0.181 4.560 4.740 0.001 0.000 0.188 115 N C 2.014 177.718 175.510 0.325 0.000 1.029 115 N CA 1.650 54.923 53.050 0.372 0.000 0.848 115 N CB -0.253 38.475 38.487 0.402 0.000 1.007 115 N HN 0.711 nan 8.380 nan 0.000 0.423 116 R N 0.672 121.323 120.500 0.252 0.000 2.115 116 R HA 0.011 4.351 4.340 0.001 0.000 0.230 116 R C 1.641 178.002 176.300 0.101 0.000 1.111 116 R CA 0.920 57.135 56.100 0.191 0.000 0.976 116 R CB -0.509 29.887 30.300 0.161 0.000 0.870 116 R HN 0.283 nan 8.270 nan 0.000 0.445 117 E N 1.513 121.757 120.200 0.073 0.000 2.085 117 E HA -0.158 4.192 4.350 0.001 0.000 0.194 117 E C 1.903 178.515 176.600 0.020 0.000 0.994 117 E CA 1.487 57.900 56.400 0.021 0.000 0.801 117 E CB 0.016 29.746 29.700 0.050 0.000 0.743 117 E HN 0.410 nan 8.360 nan 0.000 0.453 118 K N 0.401 120.762 120.400 -0.065 0.000 2.097 118 K HA -0.096 4.225 4.320 0.001 0.000 0.205 118 K C 2.217 178.786 176.600 -0.053 0.000 1.050 118 K CA 1.082 57.217 56.287 -0.254 0.000 0.938 118 K CB -0.132 31.828 32.500 -0.899 0.000 0.718 118 K HN 0.152 nan 8.250 nan 0.000 0.442 119 M N 0.837 120.535 119.600 0.163 0.000 2.117 119 M HA -0.189 4.291 4.480 0.001 0.000 0.262 119 M C 1.592 177.924 176.300 0.054 0.000 1.065 119 M CA 1.765 57.245 55.300 0.299 0.000 1.114 119 M CB -0.226 32.600 32.600 0.378 0.000 1.361 119 M HN 0.060 nan 8.290 nan 0.000 0.408 120 T N 0.404 114.989 114.554 0.052 0.000 2.708 120 T HA -0.244 4.107 4.350 0.001 0.000 0.266 120 T C 1.657 176.375 174.700 0.030 0.000 1.037 120 T CA 1.898 64.020 62.100 0.038 0.000 1.146 120 T CB -0.354 68.604 68.868 0.150 0.000 0.865 120 T HN 0.561 nan 8.240 nan 0.000 0.435 121 Q N 0.310 120.171 119.800 0.102 0.000 2.061 121 Q HA -0.091 4.250 4.340 0.001 0.000 0.204 121 Q C 2.310 178.327 176.000 0.028 0.000 0.984 121 Q CA 1.445 57.314 55.803 0.110 0.000 0.846 121 Q CB -0.312 28.503 28.738 0.127 0.000 0.902 121 Q HN 0.532 nan 8.270 nan 0.000 0.421 122 I N 0.143 120.746 120.570 0.055 0.000 2.226 122 I HA -0.306 3.865 4.170 0.001 0.000 0.245 122 I C 2.404 178.566 176.117 0.075 0.000 1.100 122 I CA 0.794 62.158 61.300 0.106 0.000 1.374 122 I CB -0.243 37.948 38.000 0.319 0.000 1.057 122 I HN 0.372 nan 8.210 nan 0.000 0.413 123 M N -0.226 119.346 119.600 -0.047 0.000 2.080 123 M HA -0.200 4.280 4.480 0.001 0.000 0.260 123 M C 2.374 178.534 176.300 -0.233 0.000 1.068 123 M CA 2.092 57.298 55.300 -0.155 0.000 1.109 123 M CB -1.070 31.256 32.600 -0.457 0.000 1.342 123 M HN 0.137 nan 8.290 nan 0.000 0.405 124 F N 0.431 120.231 119.950 -0.250 0.000 2.187 124 F HA -0.076 4.451 4.527 0.001 0.000 0.295 124 F C 2.443 178.114 175.800 -0.214 0.000 1.091 124 F CA 1.086 58.874 58.000 -0.353 0.000 1.308 124 F CB -0.609 37.866 39.000 -0.874 0.000 1.030 124 F HN 0.263 nan 8.300 nan 0.000 0.487 125 E N -0.921 119.285 120.200 0.010 0.000 2.086 125 E HA -0.076 4.275 4.350 0.001 0.000 0.190 125 E C 1.984 178.570 176.600 -0.024 0.000 0.975 125 E CA 1.567 57.986 56.400 0.031 0.000 0.813 125 E CB -0.199 29.544 29.700 0.071 0.000 0.768 125 E HN 0.264 nan 8.360 nan 0.000 0.457 126 T N 0.204 114.699 114.554 -0.098 0.000 2.901 126 T HA 0.017 4.368 4.350 0.001 0.000 0.252 126 T C 1.220 175.709 174.700 -0.352 0.000 1.035 126 T CA 0.657 62.590 62.100 -0.278 0.000 1.142 126 T CB -0.088 68.518 68.868 -0.437 0.000 0.869 126 T HN 0.030 nan 8.240 nan 0.000 0.442 127 F N 1.218 121.194 119.950 0.044 0.000 2.754 127 F HA 0.354 4.882 4.527 0.001 0.000 0.297 127 F C 1.198 176.948 175.800 -0.084 0.000 1.122 127 F CA -0.482 57.512 58.000 -0.010 0.000 1.400 127 F CB -0.544 38.416 39.000 -0.068 0.000 1.117 127 F HN 0.053 nan 8.300 nan 0.000 0.587 128 N N 0.777 119.514 118.700 0.062 0.000 2.735 128 N HA -0.186 4.555 4.740 0.001 0.000 0.248 128 N C -0.304 175.210 175.510 0.005 0.000 1.083 128 N CA 0.629 53.710 53.050 0.051 0.000 0.703 128 N CB -1.413 37.101 38.487 0.044 0.000 1.005 128 N HN 0.140 nan 8.380 nan 0.000 0.550 129 V N -2.014 117.849 119.914 -0.084 0.000 2.963 129 V HA 0.321 4.442 4.120 0.001 0.000 0.306 129 V C -0.612 175.459 176.094 -0.038 0.000 1.077 129 V CA -0.334 61.861 62.300 -0.176 0.000 1.124 129 V CB 0.872 32.485 31.823 -0.350 0.000 0.987 129 V HN 0.117 nan 8.190 nan 0.000 0.487 130 P HA 0.249 nan 4.420 nan 0.000 0.227 130 P C 0.266 177.613 177.300 0.078 0.000 1.161 130 P CA 1.412 64.512 63.100 0.001 0.000 0.788 130 P CB 0.425 32.060 31.700 -0.108 0.000 0.822 131 A N -0.329 122.466 122.820 -0.041 0.000 2.599 131 A HA 0.745 5.065 4.320 0.001 0.000 0.294 131 A C -0.987 176.529 177.584 -0.113 0.000 1.055 131 A CA -0.668 51.379 52.037 0.016 0.000 0.683 131 A CB 1.000 19.831 19.000 -0.282 0.000 1.278 131 A HN 0.091 nan 8.150 nan 0.000 0.412 132 M N 0.076 119.783 119.600 0.179 0.000 2.644 132 M HA 0.877 5.358 4.480 0.001 0.000 0.273 132 M C -1.627 175.001 176.300 0.546 0.000 1.253 132 M CA -0.656 54.789 55.300 0.241 0.000 0.852 132 M CB 2.013 34.455 32.600 -0.264 0.000 1.708 132 M HN 1.071 nan 8.290 nan 0.000 0.471 133 Y N 0.182 120.673 120.300 0.318 0.000 2.544 133 Y HA 0.735 5.286 4.550 0.001 0.000 0.342 133 Y C -2.107 173.853 175.900 0.099 0.000 1.062 133 Y CA -0.807 57.387 58.100 0.156 0.000 1.023 133 Y CB 2.255 40.737 38.460 0.037 0.000 1.308 133 Y HN 0.654 nan 8.280 nan 0.000 0.457 134 V N 4.786 124.479 119.914 -0.368 0.000 2.378 134 V HA 0.822 4.942 4.120 0.001 0.000 0.288 134 V C -0.363 175.659 176.094 -0.121 0.000 1.016 134 V CA -0.432 61.792 62.300 -0.127 0.000 0.840 134 V CB 0.907 32.677 31.823 -0.089 0.000 0.994 134 V HN 0.866 nan 8.190 nan 0.000 0.431 135 A N 5.484 128.388 122.820 0.141 0.000 2.337 135 A HA 0.845 5.166 4.320 0.001 0.000 0.329 135 A C -0.327 177.315 177.584 0.097 0.000 1.146 135 A CA -0.731 51.425 52.037 0.198 0.000 0.800 135 A CB 0.701 19.828 19.000 0.212 0.000 1.220 135 A HN 0.794 nan 8.150 nan 0.000 0.472 136 I N 2.149 122.772 120.570 0.088 0.000 2.618 136 I HA -0.075 4.096 4.170 0.001 0.000 0.284 136 I C 1.451 177.592 176.117 0.039 0.000 1.146 136 I CA 0.208 61.538 61.300 0.050 0.000 1.425 136 I CB 0.708 38.733 38.000 0.041 0.000 1.383 136 I HN 0.899 nan 8.210 nan 0.000 0.562 137 Q N 4.778 124.593 119.800 0.025 0.000 2.030 137 Q HA -0.237 4.104 4.340 0.001 0.000 0.204 137 Q C 2.310 178.328 176.000 0.030 0.000 0.986 137 Q CA 2.262 58.083 55.803 0.031 0.000 0.843 137 Q CB -0.194 28.565 28.738 0.036 0.000 0.904 137 Q HN 0.909 nan 8.270 nan 0.000 0.420 138 A N 0.139 122.968 122.820 0.015 0.000 1.978 138 A HA -0.175 4.146 4.320 0.001 0.000 0.220 138 A C 2.323 179.920 177.584 0.022 0.000 1.170 138 A CA 1.503 53.551 52.037 0.017 0.000 0.636 138 A CB -0.773 18.228 19.000 0.001 0.000 0.810 138 A HN 0.240 nan 8.150 nan 0.000 0.448 139 V N 0.132 120.065 119.914 0.032 0.000 2.343 139 V HA -0.270 3.850 4.120 0.001 0.000 0.247 139 V C 2.548 178.719 176.094 0.128 0.000 1.051 139 V CA 1.977 64.307 62.300 0.050 0.000 1.036 139 V CB -0.756 31.111 31.823 0.074 0.000 0.654 139 V HN 0.596 nan 8.190 nan 0.000 0.451 140 L N -0.230 121.061 121.223 0.115 0.000 2.083 140 L HA -0.163 4.177 4.340 0.001 0.000 0.209 140 L C 2.618 179.545 176.870 0.094 0.000 1.083 140 L CA 1.662 56.565 54.840 0.105 0.000 0.752 140 L CB -0.723 41.327 42.059 -0.015 0.000 0.899 140 L HN 0.310 nan 8.230 nan 0.000 0.433 141 S N 0.134 115.870 115.700 0.059 0.000 2.382 141 S HA -0.182 4.288 4.470 0.001 0.000 0.228 141 S C 1.867 176.486 174.600 0.032 0.000 1.027 141 S CA 1.201 59.430 58.200 0.048 0.000 0.991 141 S CB -0.320 62.903 63.200 0.038 0.000 0.823 141 S HN 0.232 nan 8.310 nan 0.000 0.469 142 L N 0.662 121.885 121.223 0.000 0.000 2.017 142 L HA -0.066 4.274 4.340 0.001 0.000 0.208 142 L C 1.882 178.691 176.870 -0.102 0.000 1.073 142 L CA 1.740 56.536 54.840 -0.072 0.000 0.745 142 L CB -0.788 41.190 42.059 -0.135 0.000 0.894 142 L HN 0.285 nan 8.230 nan 0.000 0.432 143 Y N -0.525 119.736 120.300 -0.065 0.000 2.193 143 Y HA -0.303 4.248 4.550 0.001 0.000 0.285 143 Y C 2.505 178.367 175.900 -0.064 0.000 1.166 143 Y CA 1.520 59.571 58.100 -0.083 0.000 1.181 143 Y CB -0.659 37.724 38.460 -0.129 0.000 0.976 143 Y HN 0.335 nan 8.280 nan 0.000 0.520 144 A N -1.361 121.524 122.820 0.109 0.000 1.972 144 A HA -0.161 4.159 4.320 0.001 0.000 0.219 144 A C 2.178 179.790 177.584 0.047 0.000 1.169 144 A CA 1.900 53.976 52.037 0.065 0.000 0.635 144 A CB -0.684 18.355 19.000 0.066 0.000 0.810 144 A HN 0.305 nan 8.150 nan 0.000 0.446 145 S N -1.308 114.409 115.700 0.028 0.000 2.634 145 S HA 0.373 4.844 4.470 0.001 0.000 0.221 145 S C 1.182 175.784 174.600 0.003 0.000 0.952 145 S CA 0.629 58.839 58.200 0.016 0.000 0.930 145 S CB -0.264 62.941 63.200 0.008 0.000 0.780 145 S HN 1.541 nan 8.310 nan 0.000 0.498 146 G N 2.038 110.841 108.800 0.005 0.000 2.221 146 G HA2 -0.257 3.703 3.960 0.001 0.000 0.265 146 G HA3 -0.257 3.703 3.960 0.001 0.000 0.265 146 G C -0.065 174.811 174.900 -0.041 0.000 1.041 146 G CA 0.048 45.146 45.100 -0.003 0.000 0.807 146 G HN 0.476 nan 8.290 nan 0.000 0.502 147 R N -1.664 118.777 120.500 -0.098 0.000 2.837 147 R HA 0.734 5.075 4.340 0.001 0.000 0.271 147 R C 1.066 177.195 176.300 -0.283 0.000 0.993 147 R CA -0.203 55.817 56.100 -0.132 0.000 0.931 147 R CB 1.374 31.618 30.300 -0.092 0.000 1.206 147 R HN 0.292 nan 8.270 nan 0.000 0.474 148 T N -3.653 110.749 114.554 -0.253 0.000 3.058 148 T HA 0.180 4.531 4.350 0.001 0.000 0.278 148 T C 0.205 174.788 174.700 -0.194 0.000 0.974 148 T CA -0.083 61.802 62.100 -0.359 0.000 0.893 148 T CB 0.582 69.256 68.868 -0.323 0.000 1.138 148 T HN 0.383 nan 8.240 nan 0.000 0.529 149 T N 1.330 115.828 114.554 -0.094 0.000 2.841 149 T HA 0.751 5.102 4.350 0.001 0.000 0.285 149 T C -0.098 174.600 174.700 -0.003 0.000 0.991 149 T CA -0.253 61.849 62.100 0.004 0.000 0.966 149 T CB 1.560 70.485 68.868 0.096 0.000 0.962 149 T HN 0.703 nan 8.240 nan 0.000 0.438 150 G N 1.597 110.399 108.800 0.004 0.000 2.315 150 G HA2 0.482 4.442 3.960 0.001 0.000 0.294 150 G HA3 0.482 4.442 3.960 0.001 0.000 0.294 150 G C -2.169 172.722 174.900 -0.016 0.000 1.300 150 G CA -0.772 44.324 45.100 -0.006 0.000 0.843 150 G HN 0.823 nan 8.290 nan 0.000 0.527 151 I N 0.550 121.107 120.570 -0.023 0.000 2.436 151 I HA 0.655 4.826 4.170 0.001 0.000 0.289 151 I C -0.750 175.358 176.117 -0.015 0.000 1.010 151 I CA -1.043 60.238 61.300 -0.032 0.000 1.098 151 I CB 1.722 39.682 38.000 -0.066 0.000 1.266 151 I HN 0.336 nan 8.210 nan 0.000 0.434 152 V N 7.776 127.683 119.914 -0.010 0.000 2.427 152 V HA 0.320 4.440 4.120 0.001 0.000 0.286 152 V C -0.277 175.824 176.094 0.011 0.000 1.034 152 V CA -0.666 61.636 62.300 0.003 0.000 0.893 152 V CB 1.600 33.426 31.823 0.005 0.000 0.982 152 V HN 0.539 nan 8.190 nan 0.000 0.452 153 L N 4.564 125.798 121.223 0.017 0.000 2.262 153 L HA 0.614 4.954 4.340 0.001 0.000 0.288 153 L C -0.637 176.246 176.870 0.022 0.000 1.035 153 L CA 0.240 55.089 54.840 0.015 0.000 0.820 153 L CB 1.016 43.080 42.059 0.009 0.000 1.204 153 L HN 0.670 nan 8.230 nan 0.000 0.424 154 D N 2.779 123.202 120.400 0.038 0.000 2.344 154 D HA 0.491 5.131 4.640 0.001 0.000 0.239 154 D C -1.352 174.968 176.300 0.033 0.000 1.064 154 D CA 0.083 54.108 54.000 0.043 0.000 0.829 154 D CB 1.627 42.466 40.800 0.066 0.000 1.129 154 D HN 0.414 nan 8.370 nan 0.000 0.506 155 S N 2.435 118.140 115.700 0.009 0.000 2.733 155 S HA 0.729 5.200 4.470 0.001 0.000 0.294 155 S C 0.061 174.653 174.600 -0.014 0.000 1.149 155 S CA -0.378 57.814 58.200 -0.013 0.000 1.034 155 S CB 0.714 63.901 63.200 -0.022 0.000 1.015 155 S HN 0.520 nan 8.310 nan 0.000 0.486 156 G N 2.562 111.351 108.800 -0.018 0.000 3.310 156 G HA2 0.279 4.239 3.960 0.001 0.000 0.176 156 G HA3 0.279 4.239 3.960 0.001 0.000 0.176 156 G C 0.104 174.984 174.900 -0.034 0.000 1.307 156 G CA -0.048 45.036 45.100 -0.026 0.000 0.935 156 G HN 0.600 nan 8.290 nan 0.000 0.628 157 D N -1.582 118.794 120.400 -0.039 0.000 2.338 157 D HA 0.171 4.812 4.640 0.001 0.000 0.208 157 D C 2.045 178.303 176.300 -0.071 0.000 0.997 157 D CA 1.280 55.249 54.000 -0.052 0.000 0.880 157 D CB 0.247 41.016 40.800 -0.051 0.000 0.980 157 D HN 0.363 nan 8.370 nan 0.000 0.509 158 G N -0.662 108.098 108.800 -0.066 0.000 2.727 158 G HA2 0.341 4.302 3.960 0.001 0.000 0.207 158 G HA3 0.341 4.302 3.960 0.001 0.000 0.207 158 G C -0.176 174.676 174.900 -0.079 0.000 1.060 158 G CA 0.140 45.191 45.100 -0.081 0.000 0.814 158 G HN 0.176 nan 8.290 nan 0.000 0.576 159 V N 0.063 119.933 119.914 -0.074 0.000 3.120 159 V HA 0.718 4.838 4.120 0.001 0.000 0.303 159 V C -1.504 174.500 176.094 -0.149 0.000 1.238 159 V CA -0.387 61.836 62.300 -0.129 0.000 1.008 159 V CB 2.380 34.138 31.823 -0.110 0.000 1.064 159 V HN 0.059 nan 8.190 nan 0.000 0.434 160 T N 3.566 117.959 114.554 -0.269 0.000 2.861 160 T HA 0.739 5.090 4.350 0.001 0.000 0.287 160 T C -1.434 173.026 174.700 -0.399 0.000 1.003 160 T CA -0.311 61.658 62.100 -0.218 0.000 0.977 160 T CB 1.244 70.009 68.868 -0.172 0.000 0.996 160 T HN 0.816 nan 8.240 nan 0.000 0.448 161 H N 0.923 119.967 119.070 -0.043 0.000 2.821 161 H HA 0.488 5.045 4.556 0.001 0.000 0.373 161 H C -0.673 174.629 175.328 -0.045 0.000 1.165 161 H CA -0.859 55.165 56.048 -0.041 0.000 1.154 161 H CB 1.318 31.064 29.762 -0.026 0.000 1.765 161 H HN 0.488 nan 8.280 nan 0.000 0.549 162 N N 0.919 119.668 118.700 0.081 0.000 2.425 162 N HA 0.452 5.193 4.740 0.001 0.000 0.268 162 N C -1.434 174.087 175.510 0.018 0.000 0.991 162 N CA -0.536 52.528 53.050 0.024 0.000 0.931 162 N CB 1.960 40.434 38.487 -0.021 0.000 1.130 162 N HN 0.126 nan 8.380 nan 0.000 0.493 163 V N 3.538 123.453 119.914 0.002 0.000 2.380 163 V HA 0.468 4.589 4.120 0.001 0.000 0.286 163 V C -2.261 173.814 176.094 -0.030 0.000 1.015 163 V CA -1.600 60.689 62.300 -0.020 0.000 0.834 163 V CB 1.533 33.346 31.823 -0.018 0.000 1.009 163 V HN 0.613 nan 8.190 nan 0.000 0.428 164 P HA 0.609 nan 4.420 nan 0.000 0.288 164 P C -0.948 176.355 177.300 0.005 0.000 1.267 164 P CA -0.378 62.697 63.100 -0.042 0.000 0.815 164 P CB 1.773 33.423 31.700 -0.085 0.000 0.989 165 I N 3.126 123.718 120.570 0.036 0.000 2.569 165 I HA 0.319 4.489 4.170 0.001 0.000 0.290 165 I C -1.062 175.149 176.117 0.157 0.000 1.088 165 I CA -0.938 60.410 61.300 0.078 0.000 1.047 165 I CB 2.268 40.270 38.000 0.003 0.000 1.237 165 I HN 0.264 nan 8.210 nan 0.000 0.421 166 Y N 5.725 126.067 120.300 0.071 0.000 2.326 166 Y HA 0.349 4.899 4.550 0.001 0.000 0.331 166 Y C 0.340 176.334 175.900 0.156 0.000 0.962 166 Y CA -1.033 57.120 58.100 0.089 0.000 1.167 166 Y CB 0.835 39.357 38.460 0.103 0.000 1.148 166 Y HN 0.647 nan 8.280 nan 0.000 0.463 167 E N 4.425 124.482 120.200 -0.238 0.000 2.360 167 E HA -0.252 4.098 4.350 0.001 0.000 0.238 167 E C 1.087 177.595 176.600 -0.154 0.000 1.186 167 E CA 1.389 57.640 56.400 -0.247 0.000 0.719 167 E CB -1.442 28.017 29.700 -0.400 0.000 1.236 167 E HN 1.292 nan 8.360 nan 0.000 0.386 168 G N -1.013 107.652 108.800 -0.224 0.000 2.179 168 G HA2 -0.360 3.600 3.960 0.001 0.000 0.260 168 G HA3 -0.360 3.600 3.960 0.001 0.000 0.260 168 G C -0.151 174.496 174.900 -0.422 0.000 0.977 168 G CA 0.463 45.353 45.100 -0.351 0.000 0.641 168 G HN 0.281 nan 8.290 nan 0.000 0.533 169 Y N 1.342 121.646 120.300 0.005 0.000 2.353 169 Y HA 0.656 5.207 4.550 0.001 0.000 0.340 169 Y C 0.885 176.858 175.900 0.121 0.000 0.972 169 Y CA -0.424 57.731 58.100 0.093 0.000 1.157 169 Y CB 1.301 39.851 38.460 0.149 0.000 1.157 169 Y HN 0.456 nan 8.280 nan 0.000 0.495 170 A N 4.282 127.227 122.820 0.209 0.000 2.483 170 A HA 0.370 4.691 4.320 0.001 0.000 0.238 170 A C -0.350 177.346 177.584 0.187 0.000 1.070 170 A CA -0.262 51.865 52.037 0.151 0.000 0.770 170 A CB 0.082 19.142 19.000 0.100 0.000 1.008 170 A HN 0.865 nan 8.150 nan 0.000 0.497 171 L N 4.149 125.431 121.223 0.099 0.000 2.360 171 L HA 0.275 4.615 4.340 0.001 0.000 0.265 171 L C -1.434 175.405 176.870 -0.053 0.000 1.066 171 L CA -1.513 53.370 54.840 0.072 0.000 0.929 171 L CB 1.390 43.459 42.059 0.017 0.000 1.306 171 L HN 0.604 nan 8.230 nan 0.000 0.434 172 P HA -0.212 nan 4.420 nan 0.000 0.220 172 P C 1.352 178.638 177.300 -0.024 0.000 1.148 172 P CA 1.353 64.459 63.100 0.009 0.000 0.803 172 P CB -0.145 31.588 31.700 0.054 0.000 0.782 173 H N 0.029 119.104 119.070 0.008 0.000 2.518 173 H HA 0.073 4.629 4.556 0.001 0.000 0.292 173 H C 1.117 176.438 175.328 -0.011 0.000 1.068 173 H CA 1.528 57.573 56.048 -0.005 0.000 1.275 173 H CB -0.450 29.305 29.762 -0.013 0.000 1.375 173 H HN 0.118 nan 8.280 nan 0.000 0.563 174 A N 1.021 123.475 122.820 -0.610 0.000 2.469 174 A HA 0.313 4.634 4.320 0.001 0.000 0.245 174 A C 0.961 178.410 177.584 -0.224 0.000 1.221 174 A CA -0.521 51.221 52.037 -0.491 0.000 0.946 174 A CB 0.245 18.823 19.000 -0.704 0.000 1.049 174 A HN 0.209 nan 8.150 nan 0.000 0.529 175 I N 2.195 122.674 120.570 -0.151 0.000 2.588 175 I HA 0.127 4.298 4.170 0.001 0.000 0.283 175 I C -0.131 175.979 176.117 -0.011 0.000 1.119 175 I CA 0.299 61.563 61.300 -0.060 0.000 1.419 175 I CB 0.863 38.842 38.000 -0.035 0.000 1.394 175 I HN 0.218 nan 8.210 nan 0.000 0.562 176 M N 6.693 126.303 119.600 0.017 0.000 2.436 176 M HA 0.469 4.950 4.480 0.001 0.000 0.331 176 M C -0.424 175.915 176.300 0.065 0.000 1.135 176 M CA -0.516 54.792 55.300 0.014 0.000 0.987 176 M CB 1.752 34.333 32.600 -0.031 0.000 1.687 176 M HN 0.521 nan 8.290 nan 0.000 0.445 177 R N 2.179 122.681 120.500 0.003 0.000 2.599 177 R HA 0.732 5.072 4.340 0.001 0.000 0.295 177 R C -1.972 174.225 176.300 -0.172 0.000 0.963 177 R CA -0.724 55.290 56.100 -0.143 0.000 0.883 177 R CB 1.670 31.928 30.300 -0.070 0.000 1.171 177 R HN 0.628 nan 8.270 nan 0.000 0.450 178 L N 3.634 124.708 121.223 -0.248 0.000 2.319 178 L HA 0.408 4.748 4.340 0.001 0.000 0.281 178 L C -1.172 175.577 176.870 -0.202 0.000 1.005 178 L CA -0.112 54.614 54.840 -0.190 0.000 0.828 178 L CB 1.869 43.820 42.059 -0.179 0.000 1.227 178 L HN 0.680 nan 8.230 nan 0.000 0.415 179 D N 5.276 125.586 120.400 -0.150 0.000 2.994 179 D HA 0.372 5.013 4.640 0.001 0.000 0.240 179 D C -0.907 175.323 176.300 -0.117 0.000 1.195 179 D CA 0.404 54.327 54.000 -0.129 0.000 0.957 179 D CB -0.230 40.515 40.800 -0.093 0.000 1.105 179 D HN 0.417 nan 8.370 nan 0.000 0.477 180 L N -1.998 119.146 121.223 -0.132 0.000 2.505 180 L HA 0.933 5.273 4.340 0.001 0.000 0.259 180 L C -1.011 175.791 176.870 -0.114 0.000 0.952 180 L CA -0.912 53.858 54.840 -0.116 0.000 0.840 180 L CB 1.525 43.509 42.059 -0.125 0.000 1.358 180 L HN -0.077 nan 8.230 nan 0.000 0.409 181 A N 2.190 124.958 122.820 -0.087 0.000 5.168 181 A HA 0.770 5.091 4.320 0.001 0.000 0.202 181 A C 0.908 178.474 177.584 -0.030 0.000 0.857 181 A CA 0.011 52.011 52.037 -0.062 0.000 0.757 181 A CB -0.359 18.602 19.000 -0.065 0.000 1.957 181 A HN 1.269 nan 8.150 nan 0.000 0.959 182 G N -0.422 108.369 108.800 -0.016 0.000 2.422 182 G HA2 -0.143 3.817 3.960 0.001 0.000 0.218 182 G HA3 -0.143 3.817 3.960 0.001 0.000 0.218 182 G C 1.444 176.340 174.900 -0.007 0.000 1.146 182 G CA 1.297 46.403 45.100 0.010 0.000 0.769 182 G HN 0.505 nan 8.290 nan 0.000 0.547 183 R N 0.828 121.302 120.500 -0.043 0.000 2.075 183 R HA -0.062 4.279 4.340 0.001 0.000 0.232 183 R C 2.041 178.320 176.300 -0.035 0.000 1.126 183 R CA 1.464 57.528 56.100 -0.059 0.000 0.963 183 R CB -0.548 29.683 30.300 -0.116 0.000 0.858 183 R HN 0.340 nan 8.270 nan 0.000 0.435 184 D N 0.590 120.970 120.400 -0.034 0.000 2.117 184 D HA -0.162 4.479 4.640 0.001 0.000 0.197 184 D C 2.048 178.368 176.300 0.033 0.000 0.987 184 D CA 0.990 54.980 54.000 -0.016 0.000 0.829 184 D CB -0.058 40.714 40.800 -0.047 0.000 0.961 184 D HN 0.254 nan 8.370 nan 0.000 0.460 185 L N 0.824 122.069 121.223 0.037 0.000 2.056 185 L HA -0.133 4.207 4.340 0.001 0.000 0.207 185 L C 2.652 179.579 176.870 0.095 0.000 1.078 185 L CA 1.004 55.899 54.840 0.091 0.000 0.749 185 L CB -0.727 41.391 42.059 0.098 0.000 0.901 185 L HN 0.000 nan 8.230 nan 0.000 0.433 186 T N -0.673 113.907 114.554 0.044 0.000 2.684 186 T HA -0.199 4.151 4.350 0.001 0.000 0.267 186 T C 1.448 176.145 174.700 -0.006 0.000 1.036 186 T CA 1.708 63.807 62.100 -0.002 0.000 1.148 186 T CB -0.274 68.579 68.868 -0.025 0.000 0.863 186 T HN 0.310 nan 8.240 nan 0.000 0.436 187 D N -0.104 120.308 120.400 0.021 0.000 2.144 187 D HA -0.077 4.564 4.640 0.001 0.000 0.199 187 D C 1.695 178.043 176.300 0.080 0.000 0.984 187 D CA 0.886 54.907 54.000 0.035 0.000 0.834 187 D CB -0.402 40.420 40.800 0.037 0.000 0.955 187 D HN 0.405 nan 8.370 nan 0.000 0.465 188 Y N 1.030 121.315 120.300 -0.025 0.000 2.200 188 Y HA -0.105 4.445 4.550 0.001 0.000 0.290 188 Y C 2.072 177.957 175.900 -0.025 0.000 1.137 188 Y CA 0.720 58.811 58.100 -0.016 0.000 1.163 188 Y CB -0.491 37.967 38.460 -0.003 0.000 0.988 188 Y HN -0.069 nan 8.280 nan 0.000 0.518 189 L N 0.176 121.338 121.223 -0.102 0.000 2.083 189 L HA -0.204 4.137 4.340 0.001 0.000 0.209 189 L C 2.474 179.220 176.870 -0.207 0.000 1.083 189 L CA 2.129 56.845 54.840 -0.207 0.000 0.752 189 L CB -0.851 41.132 42.059 -0.128 0.000 0.899 189 L HN 0.413 nan 8.230 nan 0.000 0.433 190 M N -0.639 118.875 119.600 -0.144 0.000 2.080 190 M HA -0.289 4.192 4.480 0.001 0.000 0.260 190 M C 2.379 178.663 176.300 -0.027 0.000 1.068 190 M CA 2.195 57.447 55.300 -0.080 0.000 1.109 190 M CB -0.257 32.328 32.600 -0.025 0.000 1.342 190 M HN 0.279 nan 8.290 nan 0.000 0.405 191 K N 0.585 120.940 120.400 -0.075 0.000 2.009 191 K HA -0.208 4.112 4.320 0.001 0.000 0.210 191 K C 1.833 178.351 176.600 -0.137 0.000 1.049 191 K CA 2.222 58.463 56.287 -0.077 0.000 0.929 191 K CB -0.562 31.901 32.500 -0.060 0.000 0.714 191 K HN 0.689 nan 8.250 nan 0.000 0.440 192 I N -1.511 118.880 120.570 -0.297 0.000 2.439 192 I HA -0.156 4.014 4.170 0.001 0.000 0.251 192 I C 1.918 177.966 176.117 -0.114 0.000 1.139 192 I CA 0.948 62.084 61.300 -0.274 0.000 1.438 192 I CB -0.318 37.403 38.000 -0.465 0.000 1.085 192 I HN 0.064 nan 8.210 nan 0.000 0.427 193 L N 1.188 122.385 121.223 -0.044 0.000 2.131 193 L HA -0.134 4.206 4.340 0.001 0.000 0.210 193 L C 2.693 179.695 176.870 0.219 0.000 1.092 193 L CA 1.752 56.688 54.840 0.160 0.000 0.759 193 L CB -0.884 41.306 42.059 0.218 0.000 0.903 193 L HN 0.325 nan 8.230 nan 0.000 0.435 194 T N -0.927 113.716 114.554 0.148 0.000 2.777 194 T HA -0.178 4.172 4.350 0.001 0.000 0.266 194 T C 1.702 176.405 174.700 0.005 0.000 1.040 194 T CA 1.187 63.342 62.100 0.091 0.000 1.141 194 T CB -0.139 68.774 68.868 0.076 0.000 0.868 194 T HN 0.381 nan 8.240 nan 0.000 0.444 195 E N 0.723 120.908 120.200 -0.025 0.000 2.118 195 E HA -0.167 4.183 4.350 0.001 0.000 0.195 195 E C 2.395 178.953 176.600 -0.071 0.000 0.992 195 E CA 0.797 57.166 56.400 -0.052 0.000 0.804 195 E CB -0.128 29.530 29.700 -0.069 0.000 0.741 195 E HN 0.331 nan 8.360 nan 0.000 0.458 196 R N -0.560 119.897 120.500 -0.072 0.000 2.120 196 R HA -0.130 4.210 4.340 0.001 0.000 0.234 196 R C 1.219 177.376 176.300 -0.239 0.000 1.123 196 R CA 1.546 57.570 56.100 -0.127 0.000 0.975 196 R CB 0.119 30.371 30.300 -0.080 0.000 0.866 196 R HN 0.306 nan 8.270 nan 0.000 0.446 197 G N -2.487 106.172 108.800 -0.235 0.000 2.370 197 G HA2 -0.148 3.812 3.960 0.001 0.000 0.174 197 G HA3 -0.148 3.812 3.960 0.001 0.000 0.174 197 G C -0.638 174.095 174.900 -0.278 0.000 1.002 197 G CA -0.455 44.485 45.100 -0.266 0.000 0.730 197 G HN 0.148 nan 8.290 nan 0.000 0.497 198 Y N 2.035 122.324 120.300 -0.019 0.000 2.316 198 Y HA 0.568 5.118 4.550 0.001 0.000 0.324 198 Y C 1.055 176.850 175.900 -0.176 0.000 1.267 198 Y CA -0.554 57.488 58.100 -0.097 0.000 1.311 198 Y CB 1.541 39.999 38.460 -0.003 0.000 1.267 198 Y HN 0.239 nan 8.280 nan 0.000 0.516 199 S N 1.905 117.494 115.700 -0.185 0.000 2.423 199 S HA 0.627 5.097 4.470 0.001 0.000 0.317 199 S C -1.236 173.096 174.600 -0.446 0.000 1.065 199 S CA -0.595 57.480 58.200 -0.210 0.000 1.111 199 S CB -0.702 62.410 63.200 -0.147 0.000 0.968 199 S HN 0.384 nan 8.310 nan 0.000 0.474 200 F N 2.623 122.598 119.950 0.041 0.000 2.610 200 F HA 0.442 4.970 4.527 0.001 0.000 0.355 200 F C 0.752 176.557 175.800 0.008 0.000 1.140 200 F CA -0.938 57.072 58.000 0.016 0.000 1.037 200 F CB 1.876 40.875 39.000 -0.002 0.000 1.287 200 F HN 0.509 nan 8.300 nan 0.000 0.457 201 V N -1.905 118.103 119.914 0.156 0.000 3.165 201 V HA 0.163 4.284 4.120 0.001 0.000 0.231 201 V C 0.853 176.995 176.094 0.080 0.000 1.365 201 V CA 0.429 62.787 62.300 0.096 0.000 1.286 201 V CB 0.083 31.937 31.823 0.052 0.000 1.081 201 V HN 0.526 nan 8.190 nan 0.000 0.477 202 T N -1.022 113.578 114.554 0.077 0.000 2.788 202 T HA 0.213 4.564 4.350 0.001 0.000 0.287 202 T C 1.181 175.922 174.700 0.069 0.000 1.007 202 T CA 0.912 63.049 62.100 0.061 0.000 1.005 202 T CB 1.030 69.928 68.868 0.050 0.000 1.012 202 T HN 0.267 nan 8.240 nan 0.000 0.530 203 T N 1.258 115.844 114.554 0.054 0.000 2.746 203 T HA -0.018 4.332 4.350 0.001 0.000 0.267 203 T C 2.386 177.119 174.700 0.057 0.000 1.039 203 T CA 1.403 63.535 62.100 0.052 0.000 1.142 203 T CB -0.872 68.023 68.868 0.045 0.000 0.866 203 T HN 0.800 nan 8.240 nan 0.000 0.444 204 A N 1.338 124.193 122.820 0.058 0.000 1.969 204 A HA -0.101 4.220 4.320 0.001 0.000 0.218 204 A C 2.176 179.815 177.584 0.093 0.000 1.169 204 A CA 1.488 53.563 52.037 0.063 0.000 0.635 204 A CB -0.449 18.584 19.000 0.054 0.000 0.810 204 A HN 0.555 nan 8.150 nan 0.000 0.445 205 E N -0.860 119.415 120.200 0.125 0.000 2.107 205 E HA -0.145 4.205 4.350 0.001 0.000 0.191 205 E C 2.256 178.951 176.600 0.158 0.000 0.982 205 E CA 0.819 57.358 56.400 0.233 0.000 0.809 205 E CB -0.132 29.744 29.700 0.294 0.000 0.756 205 E HN 0.608 nan 8.360 nan 0.000 0.459 206 R N 1.085 121.638 120.500 0.088 0.000 2.091 206 R HA -0.184 4.157 4.340 0.001 0.000 0.238 206 R C 1.792 178.083 176.300 -0.015 0.000 1.136 206 R CA 1.487 57.598 56.100 0.018 0.000 0.959 206 R CB 0.059 30.374 30.300 0.025 0.000 0.856 206 R HN 0.058 nan 8.270 nan 0.000 0.437 207 E N 0.699 120.910 120.200 0.018 0.000 2.110 207 E HA -0.197 4.153 4.350 0.001 0.000 0.193 207 E C 2.090 178.686 176.600 -0.005 0.000 0.988 207 E CA 1.203 57.611 56.400 0.014 0.000 0.804 207 E CB -0.302 29.420 29.700 0.036 0.000 0.745 207 E HN 0.510 nan 8.360 nan 0.000 0.458 208 I N 0.714 121.288 120.570 0.007 0.000 2.202 208 I HA -0.220 3.950 4.170 0.001 0.000 0.242 208 I C 2.385 178.370 176.117 -0.220 0.000 1.091 208 I CA 0.750 62.045 61.300 -0.009 0.000 1.368 208 I CB -0.295 37.776 38.000 0.118 0.000 1.058 208 I HN -0.073 nan 8.210 nan 0.000 0.410 209 V N 0.937 120.649 119.914 -0.336 0.000 2.407 209 V HA -0.284 3.836 4.120 0.001 0.000 0.248 209 V C 2.621 178.546 176.094 -0.282 0.000 1.055 209 V CA 1.946 63.958 62.300 -0.480 0.000 1.049 209 V CB -0.870 30.650 31.823 -0.505 0.000 0.662 209 V HN 0.435 nan 8.190 nan 0.000 0.455 210 R N 0.261 120.664 120.500 -0.162 0.000 2.096 210 R HA -0.240 4.101 4.340 0.001 0.000 0.235 210 R C 2.078 178.321 176.300 -0.094 0.000 1.127 210 R CA 2.291 58.333 56.100 -0.096 0.000 0.968 210 R CB -0.408 29.862 30.300 -0.049 0.000 0.861 210 R HN 0.590 nan 8.270 nan 0.000 0.440 211 D N -0.012 120.332 120.400 -0.092 0.000 2.117 211 D HA -0.118 4.523 4.640 0.001 0.000 0.198 211 D C 1.889 178.115 176.300 -0.124 0.000 0.982 211 D CA 1.378 55.351 54.000 -0.044 0.000 0.828 211 D CB 0.025 40.867 40.800 0.070 0.000 0.967 211 D HN 0.304 nan 8.370 nan 0.000 0.464 212 I N 0.316 120.655 120.570 -0.385 0.000 2.163 212 I HA -0.264 3.906 4.170 0.001 0.000 0.243 212 I C 2.489 178.486 176.117 -0.201 0.000 1.085 212 I CA 1.084 62.070 61.300 -0.524 0.000 1.347 212 I CB -0.342 37.208 38.000 -0.751 0.000 1.044 212 I HN 0.053 nan 8.210 nan 0.000 0.408 213 K N 1.298 121.608 120.400 -0.150 0.000 2.020 213 K HA -0.248 4.072 4.320 0.001 0.000 0.212 213 K C 1.918 178.534 176.600 0.028 0.000 1.050 213 K CA 1.989 58.270 56.287 -0.011 0.000 0.929 213 K CB -0.085 32.419 32.500 0.006 0.000 0.714 213 K HN 0.366 nan 8.250 nan 0.000 0.443 214 E N -0.278 119.900 120.200 -0.037 0.000 2.274 214 E HA -0.122 4.228 4.350 0.001 0.000 0.194 214 E C 1.734 178.320 176.600 -0.022 0.000 0.996 214 E CA 0.894 57.251 56.400 -0.072 0.000 0.840 214 E CB 0.235 29.891 29.700 -0.073 0.000 0.772 214 E HN 0.293 nan 8.360 nan 0.000 0.491 215 K N -0.285 120.131 120.400 0.025 0.000 2.335 215 K HA 0.169 4.489 4.320 0.001 0.000 0.195 215 K C 1.551 178.210 176.600 0.099 0.000 1.058 215 K CA 0.286 56.615 56.287 0.069 0.000 0.988 215 K CB 0.639 33.212 32.500 0.121 0.000 0.880 215 K HN 0.022 nan 8.250 nan 0.000 0.513 216 L N -0.143 121.143 121.223 0.106 0.000 2.781 216 L HA 0.225 4.565 4.340 0.001 0.000 0.245 216 L C 0.410 177.425 176.870 0.242 0.000 1.118 216 L CA -0.415 54.516 54.840 0.151 0.000 0.918 216 L CB 0.799 42.931 42.059 0.122 0.000 1.246 216 L HN 0.043 nan 8.230 nan 0.000 0.526 217 C N 0.631 120.083 119.300 0.253 0.000 2.580 217 C HA 0.420 4.880 4.460 0.001 0.000 0.371 217 C C -0.003 175.301 174.990 0.524 0.000 1.308 217 C CA -0.282 58.943 59.018 0.346 0.000 2.428 217 C CB -0.013 27.946 27.740 0.365 0.000 2.529 217 C HN 0.425 nan 8.230 nan 0.000 0.657 218 Y N -1.987 118.482 120.300 0.282 0.000 2.677 218 Y HA 0.636 5.186 4.550 0.001 0.000 0.334 218 Y C -1.357 174.652 175.900 0.182 0.000 1.196 218 Y CA -1.286 56.968 58.100 0.257 0.000 1.059 218 Y CB 0.361 38.935 38.460 0.190 0.000 1.315 218 Y HN 0.279 nan 8.280 nan 0.000 0.455 219 V N 2.917 122.977 119.914 0.243 0.000 2.383 219 V HA 0.727 4.847 4.120 0.001 0.000 0.275 219 V C 0.483 176.634 176.094 0.095 0.000 1.036 219 V CA -0.219 62.118 62.300 0.062 0.000 0.889 219 V CB 0.764 32.641 31.823 0.090 0.000 0.985 219 V HN 1.021 nan 8.190 nan 0.000 0.459 220 A N 4.741 127.533 122.820 -0.048 0.000 2.407 220 A HA 0.471 4.792 4.320 0.001 0.000 0.248 220 A C 1.096 178.621 177.584 -0.099 0.000 1.082 220 A CA -0.257 51.739 52.037 -0.069 0.000 0.785 220 A CB 0.304 19.143 19.000 -0.269 0.000 1.020 220 A HN 0.920 nan 8.150 nan 0.000 0.489 221 L N 0.185 121.363 121.223 -0.076 0.000 2.093 221 L HA -0.018 4.322 4.340 0.001 0.000 0.208 221 L C 0.391 177.185 176.870 -0.127 0.000 1.085 221 L CA 1.289 56.066 54.840 -0.105 0.000 0.755 221 L CB 0.128 42.146 42.059 -0.068 0.000 0.904 221 L HN 0.796 nan 8.230 nan 0.000 0.435 222 D N -1.573 118.761 120.400 -0.109 0.000 2.473 222 D HA 0.031 4.671 4.640 0.001 0.000 0.253 222 D C 0.378 176.641 176.300 -0.061 0.000 1.233 222 D CA -0.528 53.424 54.000 -0.080 0.000 0.908 222 D CB 1.197 41.950 40.800 -0.077 0.000 1.170 222 D HN -0.039 nan 8.370 nan 0.000 0.558 223 F N 3.869 123.734 119.950 -0.143 0.000 2.075 223 F HA -0.127 4.400 4.527 0.001 0.000 0.297 223 F C 1.799 177.596 175.800 -0.005 0.000 1.113 223 F CA 1.526 59.483 58.000 -0.071 0.000 1.218 223 F CB 0.296 39.303 39.000 0.011 0.000 0.984 223 F HN 0.344 nan 8.300 nan 0.000 0.472 224 E N 0.316 120.474 120.200 -0.070 0.000 2.085 224 E HA -0.263 4.088 4.350 0.001 0.000 0.194 224 E C 1.966 178.457 176.600 -0.183 0.000 0.994 224 E CA 1.415 57.722 56.400 -0.155 0.000 0.801 224 E CB -0.910 28.795 29.700 0.008 0.000 0.743 224 E HN 0.464 nan 8.360 nan 0.000 0.453 225 N N 0.900 119.515 118.700 -0.141 0.000 2.120 225 N HA -0.181 4.560 4.740 0.001 0.000 0.188 225 N C 1.701 177.098 175.510 -0.189 0.000 1.024 225 N CA 1.430 54.400 53.050 -0.133 0.000 0.852 225 N CB -0.025 38.402 38.487 -0.100 0.000 1.003 225 N HN -0.014 nan 8.380 nan 0.000 0.424 226 E N -0.416 119.598 120.200 -0.309 0.000 2.110 226 E HA -0.102 4.249 4.350 0.001 0.000 0.193 226 E C 1.834 178.262 176.600 -0.286 0.000 0.988 226 E CA 1.082 57.196 56.400 -0.478 0.000 0.804 226 E CB -0.084 29.005 29.700 -1.018 0.000 0.745 226 E HN 0.363 nan 8.360 nan 0.000 0.458 227 M N -0.327 119.125 119.600 -0.247 0.000 2.086 227 M HA -0.112 4.368 4.480 0.001 0.000 0.261 227 M C 2.355 178.627 176.300 -0.046 0.000 1.067 227 M CA 1.623 56.872 55.300 -0.085 0.000 1.116 227 M CB -1.026 31.394 32.600 -0.300 0.000 1.348 227 M HN 0.244 nan 8.290 nan 0.000 0.407 228 A N -0.212 122.556 122.820 -0.087 0.000 1.933 228 A HA -0.131 4.190 4.320 0.001 0.000 0.218 228 A C 2.298 179.865 177.584 -0.030 0.000 1.175 228 A CA 2.196 54.203 52.037 -0.050 0.000 0.628 228 A CB -1.047 17.920 19.000 -0.055 0.000 0.814 228 A HN 0.484 nan 8.150 nan 0.000 0.444 229 T N 0.206 114.735 114.554 -0.042 0.000 2.737 229 T HA 0.007 4.357 4.350 0.001 0.000 0.265 229 T C 2.267 176.982 174.700 0.024 0.000 1.038 229 T CA 1.547 63.635 62.100 -0.020 0.000 1.144 229 T CB -0.497 68.343 68.868 -0.047 0.000 0.866 229 T HN 0.600 nan 8.240 nan 0.000 0.434 230 A N 1.364 124.228 122.820 0.073 0.000 1.986 230 A HA 0.036 4.357 4.320 0.001 0.000 0.220 230 A C 2.493 180.121 177.584 0.074 0.000 1.171 230 A CA 1.940 54.058 52.037 0.134 0.000 0.640 230 A CB -0.894 18.264 19.000 0.263 0.000 0.811 230 A HN 0.527 nan 8.150 nan 0.000 0.451 231 A N -0.506 122.341 122.820 0.043 0.000 2.123 231 A HA 0.128 4.449 4.320 0.001 0.000 0.214 231 A C 2.255 179.848 177.584 0.015 0.000 1.152 231 A CA 1.713 53.763 52.037 0.021 0.000 0.728 231 A CB -0.446 18.557 19.000 0.006 0.000 0.814 231 A HN 0.977 nan 8.150 nan 0.000 0.464 232 S N -1.291 114.417 115.700 0.015 0.000 2.511 232 S HA 0.306 4.777 4.470 0.001 0.000 0.214 232 S C 0.620 175.228 174.600 0.013 0.000 0.997 232 S CA 0.788 58.993 58.200 0.008 0.000 0.908 232 S CB -0.289 62.911 63.200 0.000 0.000 0.803 232 S HN 1.211 nan 8.310 nan 0.000 0.504 233 S N 0.488 116.201 115.700 0.022 0.000 2.661 233 S HA 0.503 4.973 4.470 0.001 0.000 0.268 233 S C -0.019 174.605 174.600 0.039 0.000 1.162 233 S CA 0.087 58.302 58.200 0.025 0.000 0.817 233 S CB 0.686 63.898 63.200 0.019 0.000 1.141 233 S HN 0.637 nan 8.310 nan 0.000 0.477 234 S N 0.044 115.767 115.700 0.038 0.000 2.568 234 S HA 0.185 4.655 4.470 0.001 0.000 0.232 234 S C 1.462 176.094 174.600 0.054 0.000 0.975 234 S CA 0.515 58.745 58.200 0.050 0.000 0.949 234 S CB -0.457 62.769 63.200 0.043 0.000 0.829 234 S HN 1.364 nan 8.310 nan 0.000 0.479 235 S N 1.593 117.320 115.700 0.045 0.000 2.469 235 S HA 0.118 4.588 4.470 0.001 0.000 0.238 235 S C 1.390 176.023 174.600 0.055 0.000 0.998 235 S CA 0.445 58.668 58.200 0.038 0.000 0.957 235 S CB -0.681 62.532 63.200 0.021 0.000 0.764 235 S HN 0.604 nan 8.310 nan 0.000 0.514 236 L N 0.379 121.658 121.223 0.094 0.000 2.616 236 L HA 0.322 4.662 4.340 0.001 0.000 0.229 236 L C 0.553 177.529 176.870 0.177 0.000 1.110 236 L CA -0.026 54.907 54.840 0.156 0.000 0.884 236 L CB -0.105 42.103 42.059 0.248 0.000 1.115 236 L HN 0.273 nan 8.230 nan 0.000 0.481 237 E N 1.673 121.950 120.200 0.129 0.000 2.392 237 E HA 0.161 4.512 4.350 0.001 0.000 0.264 237 E C -0.353 176.313 176.600 0.109 0.000 1.024 237 E CA 0.256 56.728 56.400 0.120 0.000 0.903 237 E CB 0.780 30.538 29.700 0.097 0.000 0.963 237 E HN -0.021 nan 8.360 nan 0.000 0.432 238 K N 1.230 121.701 120.400 0.118 0.000 2.426 238 K HA 0.317 4.638 4.320 0.001 0.000 0.251 238 K C -0.564 176.105 176.600 0.114 0.000 0.941 238 K CA -0.671 55.681 56.287 0.109 0.000 0.808 238 K CB 2.087 34.660 32.500 0.121 0.000 1.265 238 K HN 0.610 nan 8.250 nan 0.000 0.432 239 S N 0.825 116.587 115.700 0.103 0.000 2.617 239 S HA 0.548 5.018 4.470 0.001 0.000 0.283 239 S C -0.837 173.853 174.600 0.151 0.000 1.189 239 S CA -0.579 57.686 58.200 0.108 0.000 1.036 239 S CB 0.933 64.175 63.200 0.071 0.000 1.014 239 S HN 0.596 nan 8.310 nan 0.000 0.522 240 Y N 0.478 120.777 120.300 -0.003 0.000 2.421 240 Y HA 0.452 5.002 4.550 0.001 0.000 0.339 240 Y C -0.709 175.183 175.900 -0.013 0.000 0.996 240 Y CA -0.663 57.430 58.100 -0.012 0.000 1.046 240 Y CB 1.681 40.123 38.460 -0.030 0.000 1.226 240 Y HN 0.938 nan 8.280 nan 0.000 0.445 241 E N 6.951 126.855 120.200 -0.493 0.000 2.081 241 E HA 0.376 4.726 4.350 0.001 0.000 0.281 241 E C -1.124 175.234 176.600 -0.403 0.000 0.986 241 E CA -0.459 55.747 56.400 -0.324 0.000 0.796 241 E CB 0.617 30.177 29.700 -0.235 0.000 1.085 241 E HN 0.747 nan 8.360 nan 0.000 0.398 242 L N 5.878 127.056 121.223 -0.076 0.000 2.464 242 L HA 0.155 4.495 4.340 0.001 0.000 0.264 242 L C -1.407 175.466 176.870 0.005 0.000 1.199 242 L CA -1.644 53.238 54.840 0.070 0.000 0.818 242 L CB 0.139 42.279 42.059 0.136 0.000 1.102 242 L HN 0.559 nan 8.230 nan 0.000 0.473 243 P HA -0.224 nan 4.420 nan 0.000 0.216 243 P C 0.949 178.254 177.300 0.009 0.000 1.157 243 P CA 1.491 64.603 63.100 0.021 0.000 0.880 243 P CB -0.058 31.669 31.700 0.045 0.000 0.791 244 D N -1.543 118.869 120.400 0.019 0.000 2.265 244 D HA -0.100 4.541 4.640 0.001 0.000 0.208 244 D C 1.566 177.866 176.300 -0.000 0.000 0.977 244 D CA 1.919 55.924 54.000 0.009 0.000 0.871 244 D CB -0.940 39.867 40.800 0.012 0.000 0.925 244 D HN 0.354 nan 8.370 nan 0.000 0.485 245 G N -0.347 108.449 108.800 -0.007 0.000 2.352 245 G HA2 -0.240 3.720 3.960 0.001 0.000 0.204 245 G HA3 -0.240 3.720 3.960 0.001 0.000 0.204 245 G C 0.148 175.039 174.900 -0.015 0.000 1.004 245 G CA 0.130 45.220 45.100 -0.017 0.000 0.648 245 G HN 0.745 nan 8.290 nan 0.000 0.491 246 Q N 0.842 120.642 119.800 -0.001 0.000 2.392 246 Q HA 0.618 4.959 4.340 0.001 0.000 0.262 246 Q C -0.316 175.689 176.000 0.009 0.000 1.003 246 Q CA -0.366 55.442 55.803 0.008 0.000 0.888 246 Q CB 1.856 30.605 28.738 0.017 0.000 1.260 246 Q HN 0.357 nan 8.270 nan 0.000 0.435 247 V N 4.229 124.153 119.914 0.017 0.000 2.417 247 V HA 0.500 4.620 4.120 0.001 0.000 0.291 247 V C 0.052 176.177 176.094 0.051 0.000 1.024 247 V CA -0.711 61.602 62.300 0.022 0.000 0.861 247 V CB 0.806 32.636 31.823 0.012 0.000 0.985 247 V HN 0.852 nan 8.190 nan 0.000 0.436 248 I N 1.297 121.897 120.570 0.050 0.000 2.910 248 I HA 0.799 4.970 4.170 0.001 0.000 0.310 248 I C -0.191 175.972 176.117 0.076 0.000 1.043 248 I CA -0.393 60.913 61.300 0.011 0.000 1.053 248 I CB 2.557 40.342 38.000 -0.359 0.000 1.242 248 I HN 0.414 nan 8.210 nan 0.000 0.452 249 T N 4.753 119.419 114.554 0.186 0.000 2.794 249 T HA 0.544 4.894 4.350 0.001 0.000 0.280 249 T C -0.543 174.283 174.700 0.211 0.000 0.987 249 T CA -0.294 61.920 62.100 0.190 0.000 0.993 249 T CB 1.164 70.143 68.868 0.186 0.000 0.939 249 T HN 0.537 nan 8.240 nan 0.000 0.449 250 I N 2.617 123.270 120.570 0.139 0.000 2.406 250 I HA 0.661 4.831 4.170 0.001 0.000 0.290 250 I C 0.467 176.646 176.117 0.105 0.000 0.999 250 I CA -0.248 61.119 61.300 0.112 0.000 1.124 250 I CB 1.163 39.192 38.000 0.048 0.000 1.289 250 I HN 0.764 nan 8.210 nan 0.000 0.441 251 G N 4.507 113.352 108.800 0.075 0.000 3.345 251 G HA2 0.013 3.973 3.960 0.001 0.000 0.202 251 G HA3 0.013 3.973 3.960 0.001 0.000 0.202 251 G C 0.657 175.564 174.900 0.010 0.000 1.740 251 G CA 0.313 45.456 45.100 0.071 0.000 0.806 251 G HN 0.655 nan 8.290 nan 0.000 0.718 252 N N 0.934 119.575 118.700 -0.098 0.000 2.453 252 N HA -0.027 4.713 4.740 0.001 0.000 0.183 252 N C 1.431 176.512 175.510 -0.715 0.000 1.041 252 N CA 1.486 54.248 53.050 -0.481 0.000 0.900 252 N CB -0.270 38.015 38.487 -0.338 0.000 0.961 252 N HN 0.457 nan 8.380 nan 0.000 0.443 253 E N 0.666 120.671 120.200 -0.326 0.000 2.160 253 E HA -0.101 4.250 4.350 0.001 0.000 0.195 253 E C 1.857 178.316 176.600 -0.234 0.000 0.991 253 E CA 1.005 57.253 56.400 -0.252 0.000 0.810 253 E CB -0.137 29.482 29.700 -0.135 0.000 0.742 253 E HN 0.459 nan 8.360 nan 0.000 0.466 254 R N -0.374 120.020 120.500 -0.177 0.000 2.105 254 R HA -0.146 4.195 4.340 0.001 0.000 0.239 254 R C 1.922 178.135 176.300 -0.145 0.000 1.135 254 R CA 1.762 57.845 56.100 -0.030 0.000 0.967 254 R CB -0.321 30.112 30.300 0.222 0.000 0.861 254 R HN 0.401 nan 8.270 nan 0.000 0.442 255 F N -1.746 118.046 119.950 -0.262 0.000 2.717 255 F HA 0.360 4.888 4.527 0.001 0.000 0.297 255 F C 1.718 177.510 175.800 -0.014 0.000 1.113 255 F CA -0.534 57.240 58.000 -0.376 0.000 1.319 255 F CB -0.121 38.448 39.000 -0.718 0.000 1.097 255 F HN -0.329 nan 8.300 nan 0.000 0.595 256 R N 0.284 120.615 120.500 -0.282 0.000 2.115 256 R HA -0.097 4.244 4.340 0.001 0.000 0.230 256 R C 2.372 178.814 176.300 0.237 0.000 1.111 256 R CA 1.323 57.510 56.100 0.144 0.000 0.976 256 R CB -0.958 29.368 30.300 0.043 0.000 0.870 256 R HN 0.592 nan 8.270 nan 0.000 0.445 257 C N 1.806 121.158 119.300 0.087 0.000 2.455 257 C HA 0.006 4.467 4.460 0.001 0.000 0.281 257 C C -0.506 174.498 174.990 0.022 0.000 1.237 257 C CA 0.752 59.872 59.018 0.168 0.000 1.726 257 C CB -0.982 26.784 27.740 0.043 0.000 2.068 257 C HN 0.285 nan 8.230 nan 0.000 0.466 258 P HA -0.036 nan 4.420 nan 0.000 0.233 258 P C 1.085 178.265 177.300 -0.200 0.000 1.167 258 P CA 1.444 64.286 63.100 -0.429 0.000 0.770 258 P CB -0.320 30.744 31.700 -1.059 0.000 0.837 259 E N 0.696 120.820 120.200 -0.127 0.000 2.219 259 E HA -0.150 4.200 4.350 0.001 0.000 0.198 259 E C 1.646 177.970 176.600 -0.460 0.000 0.998 259 E CA 1.653 57.910 56.400 -0.238 0.000 0.818 259 E CB -1.292 28.140 29.700 -0.447 0.000 0.741 259 E HN 0.109 nan 8.360 nan 0.000 0.477 260 T N 0.671 114.975 114.554 -0.418 0.000 2.778 260 T HA -0.177 4.173 4.350 0.001 0.000 0.269 260 T C 1.690 176.156 174.700 -0.391 0.000 1.050 260 T CA 1.363 63.172 62.100 -0.485 0.000 1.137 260 T CB -0.242 68.422 68.868 -0.340 0.000 0.860 260 T HN 0.184 nan 8.240 nan 0.000 0.468 261 L N -0.588 120.436 121.223 -0.331 0.000 2.083 261 L HA -0.018 4.322 4.340 0.001 0.000 0.209 261 L C 2.091 178.637 176.870 -0.539 0.000 1.083 261 L CA 1.327 55.910 54.840 -0.429 0.000 0.752 261 L CB -0.483 41.262 42.059 -0.524 0.000 0.899 261 L HN 0.254 nan 8.230 nan 0.000 0.433 262 F N -0.785 119.012 119.950 -0.254 0.000 2.416 262 F HA 0.008 4.536 4.527 0.001 0.000 0.296 262 F C 1.148 176.825 175.800 -0.206 0.000 1.099 262 F CA 0.477 58.367 58.000 -0.184 0.000 1.427 262 F CB 0.107 38.906 39.000 -0.335 0.000 1.079 262 F HN 0.033 nan 8.300 nan 0.000 0.536 263 Q N 0.182 119.783 119.800 -0.331 0.000 3.064 263 Q HA 0.191 4.532 4.340 0.001 0.000 0.258 263 Q C -2.138 173.586 176.000 -0.459 0.000 0.972 263 Q CA -1.536 53.993 55.803 -0.457 0.000 0.761 263 Q CB 1.191 29.405 28.738 -0.873 0.000 1.281 263 Q HN 0.029 nan 8.270 nan 0.000 0.455 264 P HA -0.207 nan 4.420 nan 0.000 0.223 264 P C 1.391 178.617 177.300 -0.123 0.000 1.144 264 P CA 1.288 64.263 63.100 -0.207 0.000 0.783 264 P CB 0.205 31.812 31.700 -0.156 0.000 0.771 265 S N -1.923 113.742 115.700 -0.059 0.000 2.465 265 S HA -0.185 4.286 4.470 0.001 0.000 0.241 265 S C 1.699 176.387 174.600 0.147 0.000 1.000 265 S CA 0.842 59.069 58.200 0.045 0.000 0.964 265 S CB -1.537 61.713 63.200 0.085 0.000 0.763 265 S HN -0.046 nan 8.310 nan 0.000 0.512 266 F N 2.634 122.464 119.950 -0.199 0.000 2.202 266 F HA 0.101 4.628 4.527 0.001 0.000 0.301 266 F C 1.911 177.495 175.800 -0.359 0.000 1.082 266 F CA 0.282 58.112 58.000 -0.283 0.000 1.313 266 F CB -0.603 38.114 39.000 -0.471 0.000 1.024 266 F HN 0.425 nan 8.300 nan 0.000 0.495 267 I N -3.162 117.314 120.570 -0.157 0.000 3.889 267 I HA 0.514 4.685 4.170 0.001 0.000 0.332 267 I C 1.203 177.288 176.117 -0.054 0.000 1.493 267 I CA 0.419 61.636 61.300 -0.139 0.000 1.158 267 I CB -0.306 37.583 38.000 -0.186 0.000 1.117 267 I HN 0.144 nan 8.210 nan 0.000 0.411 268 G N 1.935 110.720 108.800 -0.025 0.000 2.176 268 G HA2 -0.271 3.689 3.960 0.001 0.000 0.252 268 G HA3 -0.271 3.689 3.960 0.001 0.000 0.252 268 G C -0.018 174.867 174.900 -0.024 0.000 1.024 268 G CA 0.241 45.334 45.100 -0.012 0.000 0.755 268 G HN 0.497 nan 8.290 nan 0.000 0.507 269 M N -0.669 118.906 119.600 -0.042 0.000 2.264 269 M HA 0.410 4.891 4.480 0.001 0.000 0.352 269 M C 1.145 177.420 176.300 -0.042 0.000 1.173 269 M CA -0.534 54.736 55.300 -0.049 0.000 1.075 269 M CB 1.356 33.911 32.600 -0.074 0.000 1.621 269 M HN 0.056 nan 8.290 nan 0.000 0.457 270 E N 0.803 120.982 120.200 -0.035 0.000 2.511 270 E HA 0.042 4.393 4.350 0.001 0.000 0.196 270 E C -0.288 176.289 176.600 -0.039 0.000 1.066 270 E CA 0.240 56.623 56.400 -0.029 0.000 0.871 270 E CB 0.293 29.981 29.700 -0.020 0.000 0.863 270 E HN 0.536 nan 8.360 nan 0.000 0.520 271 S N 0.403 116.070 115.700 -0.055 0.000 2.585 271 S HA 0.460 4.931 4.470 0.001 0.000 0.273 271 S C 0.238 174.792 174.600 -0.077 0.000 1.339 271 S CA -0.362 57.798 58.200 -0.067 0.000 1.028 271 S CB 1.346 64.496 63.200 -0.083 0.000 0.906 271 S HN 0.314 nan 8.310 nan 0.000 0.528 272 A N 1.629 124.400 122.820 -0.081 0.000 2.366 272 A HA 0.608 4.928 4.320 0.001 0.000 0.249 272 A C 0.902 178.407 177.584 -0.132 0.000 1.084 272 A CA -0.122 51.854 52.037 -0.101 0.000 0.794 272 A CB -0.387 18.549 19.000 -0.107 0.000 1.034 272 A HN 0.912 nan 8.150 nan 0.000 0.491 273 G N -0.617 108.100 108.800 -0.138 0.000 2.651 273 G HA2 0.384 4.345 3.960 0.001 0.000 0.260 273 G HA3 0.384 4.345 3.960 0.001 0.000 0.260 273 G C 0.986 175.787 174.900 -0.166 0.000 1.216 273 G CA 0.004 45.042 45.100 -0.104 0.000 0.913 273 G HN 1.121 nan 8.290 nan 0.000 0.535 274 I N -1.508 118.947 120.570 -0.192 0.000 2.454 274 I HA -0.162 4.008 4.170 0.001 0.000 0.254 274 I C 2.264 178.353 176.117 -0.046 0.000 1.156 274 I CA 1.597 62.784 61.300 -0.189 0.000 1.433 274 I CB -0.593 37.213 38.000 -0.324 0.000 1.082 274 I HN 0.629 nan 8.210 nan 0.000 0.432 275 H N 1.475 120.509 119.070 -0.060 0.000 2.363 275 H HA -0.109 4.448 4.556 0.001 0.000 0.301 275 H C 1.857 177.239 175.328 0.090 0.000 1.074 275 H CA 1.774 57.877 56.048 0.092 0.000 1.354 275 H CB -0.805 29.091 29.762 0.224 0.000 1.397 275 H HN 0.586 nan 8.280 nan 0.000 0.516 276 E N 1.349 121.154 120.200 -0.659 0.000 2.072 276 E HA -0.132 4.219 4.350 0.001 0.000 0.191 276 E C 2.146 178.692 176.600 -0.091 0.000 0.985 276 E CA 2.039 58.222 56.400 -0.361 0.000 0.801 276 E CB 0.086 29.519 29.700 -0.446 0.000 0.750 276 E HN 0.631 nan 8.360 nan 0.000 0.452 277 T N -2.332 112.149 114.554 -0.120 0.000 2.951 277 T HA -0.060 4.291 4.350 0.001 0.000 0.268 277 T C 1.885 176.561 174.700 -0.040 0.000 1.073 277 T CA 1.357 63.416 62.100 -0.068 0.000 1.134 277 T CB -0.484 68.332 68.868 -0.087 0.000 0.884 277 T HN 0.013 nan 8.240 nan 0.000 0.479 278 T N 0.961 115.508 114.554 -0.013 0.000 2.708 278 T HA -0.085 4.265 4.350 0.001 0.000 0.266 278 T C 1.434 176.134 174.700 -0.000 0.000 1.037 278 T CA 1.577 63.677 62.100 0.000 0.000 1.146 278 T CB -0.659 68.240 68.868 0.052 0.000 0.865 278 T HN 0.539 nan 8.240 nan 0.000 0.435 279 Y N 2.782 123.053 120.300 -0.048 0.000 2.145 279 Y HA -0.181 4.369 4.550 0.001 0.000 0.286 279 Y C 2.232 178.101 175.900 -0.052 0.000 1.145 279 Y CA 1.346 59.430 58.100 -0.027 0.000 1.148 279 Y CB -0.555 37.921 38.460 0.028 0.000 0.981 279 Y HN 0.100 nan 8.280 nan 0.000 0.507 280 N N -0.435 118.214 118.700 -0.085 0.000 2.166 280 N HA -0.186 4.555 4.740 0.001 0.000 0.186 280 N C 2.168 177.563 175.510 -0.191 0.000 1.019 280 N CA 1.367 54.320 53.050 -0.162 0.000 0.856 280 N CB -0.693 37.769 38.487 -0.042 0.000 0.993 280 N HN 0.400 nan 8.380 nan 0.000 0.426 281 S N 0.673 116.280 115.700 -0.155 0.000 2.356 281 S HA 0.029 4.499 4.470 0.001 0.000 0.223 281 S C 2.003 176.481 174.600 -0.203 0.000 1.032 281 S CA 0.595 58.700 58.200 -0.157 0.000 1.005 281 S CB -0.223 62.904 63.200 -0.122 0.000 0.867 281 S HN 0.218 nan 8.310 nan 0.000 0.449 282 I N 1.423 121.836 120.570 -0.262 0.000 2.208 282 I HA -0.177 3.993 4.170 0.001 0.000 0.245 282 I C 2.177 178.125 176.117 -0.282 0.000 1.097 282 I CA 1.065 62.176 61.300 -0.316 0.000 1.363 282 I CB -0.245 37.443 38.000 -0.520 0.000 1.051 282 I HN 0.359 nan 8.210 nan 0.000 0.413 283 M N -0.013 119.371 119.600 -0.359 0.000 2.557 283 M HA -0.093 4.387 4.480 0.001 0.000 0.259 283 M C 1.815 178.025 176.300 -0.151 0.000 1.086 283 M CA 1.341 56.461 55.300 -0.300 0.000 1.096 283 M CB -0.890 31.428 32.600 -0.470 0.000 1.424 283 M HN 0.162 nan 8.290 nan 0.000 0.488 284 K N -0.811 119.518 120.400 -0.118 0.000 2.459 284 K HA 0.064 4.385 4.320 0.001 0.000 0.193 284 K C 0.545 177.213 176.600 0.115 0.000 1.030 284 K CA -0.028 56.256 56.287 -0.005 0.000 1.026 284 K CB 0.231 32.721 32.500 -0.016 0.000 0.809 284 K HN 0.265 nan 8.250 nan 0.000 0.504 285 C N 1.370 120.680 119.300 0.017 0.000 2.325 285 C HA 0.229 4.689 4.460 0.001 0.000 0.370 285 C C 0.268 175.260 174.990 0.004 0.000 1.217 285 C CA -1.172 57.882 59.018 0.059 0.000 2.254 285 C CB 0.734 28.446 27.740 -0.047 0.000 2.282 285 C HN 0.352 nan 8.230 nan 0.000 0.564 286 D N 0.749 121.135 120.400 -0.023 0.000 2.493 286 D HA 0.065 4.705 4.640 0.001 0.000 0.240 286 D C 1.222 177.484 176.300 -0.063 0.000 1.142 286 D CA 0.349 54.309 54.000 -0.066 0.000 0.872 286 D CB 0.379 41.105 40.800 -0.124 0.000 1.173 286 D HN 0.353 nan 8.370 nan 0.000 0.467 287 I N 1.741 122.284 120.570 -0.044 0.000 2.181 287 I HA -0.336 3.834 4.170 0.001 0.000 0.247 287 I C 1.483 177.585 176.117 -0.025 0.000 1.081 287 I CA 1.315 62.601 61.300 -0.024 0.000 1.340 287 I CB -0.058 37.933 38.000 -0.014 0.000 1.036 287 I HN 0.374 nan 8.210 nan 0.000 0.417 288 D N 0.210 120.580 120.400 -0.050 0.000 2.310 288 D HA -0.096 4.544 4.640 0.001 0.000 0.212 288 D C 1.957 178.222 176.300 -0.059 0.000 0.965 288 D CA 1.080 55.050 54.000 -0.050 0.000 0.879 288 D CB 0.080 40.839 40.800 -0.067 0.000 0.921 288 D HN 0.444 nan 8.370 nan 0.000 0.510 289 I N 0.019 120.535 120.570 -0.090 0.000 3.941 289 I HA 0.023 4.194 4.170 0.001 0.000 0.321 289 I C 1.771 177.871 176.117 -0.029 0.000 1.284 289 I CA 0.001 61.249 61.300 -0.087 0.000 1.226 289 I CB 0.269 38.157 38.000 -0.187 0.000 1.045 289 I HN -0.217 nan 8.210 nan 0.000 0.420 290 R N 0.928 121.421 120.500 -0.013 0.000 2.096 290 R HA -0.161 4.179 4.340 0.001 0.000 0.235 290 R C 2.045 178.426 176.300 0.135 0.000 1.127 290 R CA 1.407 57.514 56.100 0.013 0.000 0.968 290 R CB -0.223 30.106 30.300 0.048 0.000 0.861 290 R HN 0.316 nan 8.270 nan 0.000 0.440 291 K N 0.432 120.923 120.400 0.152 0.000 2.057 291 K HA -0.135 4.186 4.320 0.001 0.000 0.207 291 K C 1.575 178.268 176.600 0.155 0.000 1.049 291 K CA 1.458 57.859 56.287 0.190 0.000 0.931 291 K CB -0.066 32.499 32.500 0.109 0.000 0.714 291 K HN 0.174 nan 8.250 nan 0.000 0.440 292 D N 1.101 121.557 120.400 0.093 0.000 2.144 292 D HA -0.132 4.508 4.640 0.001 0.000 0.199 292 D C 1.970 178.307 176.300 0.062 0.000 0.984 292 D CA 0.966 55.011 54.000 0.075 0.000 0.834 292 D CB -0.106 40.736 40.800 0.070 0.000 0.955 292 D HN 0.165 nan 8.370 nan 0.000 0.465 293 L N -0.419 120.817 121.223 0.022 0.000 2.056 293 L HA -0.176 4.165 4.340 0.001 0.000 0.207 293 L C 2.414 179.275 176.870 -0.015 0.000 1.078 293 L CA 0.947 55.761 54.840 -0.043 0.000 0.749 293 L CB -0.528 41.439 42.059 -0.154 0.000 0.901 293 L HN 0.023 nan 8.230 nan 0.000 0.433 294 Y N 0.156 120.475 120.300 0.032 0.000 2.352 294 Y HA -0.131 4.420 4.550 0.001 0.000 0.292 294 Y C 2.498 178.421 175.900 0.038 0.000 1.136 294 Y CA 0.982 59.108 58.100 0.042 0.000 1.227 294 Y CB -0.418 38.071 38.460 0.048 0.000 0.991 294 Y HN 0.114 nan 8.280 nan 0.000 0.545 295 A N -0.823 122.114 122.820 0.194 0.000 2.238 295 A HA 0.063 4.384 4.320 0.001 0.000 0.208 295 A C 0.681 178.313 177.584 0.081 0.000 1.177 295 A CA 0.452 52.560 52.037 0.119 0.000 0.804 295 A CB -0.208 18.848 19.000 0.094 0.000 0.823 295 A HN 0.341 nan 8.150 nan 0.000 0.482 296 N N 0.563 119.306 118.700 0.071 0.000 2.664 296 N HA 0.061 4.802 4.740 0.001 0.000 0.287 296 N C -1.285 174.244 175.510 0.032 0.000 1.869 296 N CA -0.205 52.870 53.050 0.041 0.000 0.832 296 N CB 0.338 38.840 38.487 0.025 0.000 1.293 296 N HN 0.358 nan 8.380 nan 0.000 0.498 297 N N 0.510 119.239 118.700 0.048 0.000 2.419 297 N HA 0.262 5.003 4.740 0.001 0.000 0.264 297 N C -1.025 174.508 175.510 0.038 0.000 1.031 297 N CA -0.078 52.996 53.050 0.040 0.000 0.951 297 N CB 1.039 39.563 38.487 0.062 0.000 1.101 297 N HN -0.133 nan 8.380 nan 0.000 0.488 298 V N 4.827 124.757 119.914 0.025 0.000 2.495 298 V HA 0.400 4.520 4.120 0.001 0.000 0.298 298 V C 0.071 176.182 176.094 0.028 0.000 1.031 298 V CA -0.678 61.637 62.300 0.025 0.000 0.871 298 V CB 1.495 33.326 31.823 0.012 0.000 0.988 298 V HN 0.680 nan 8.190 nan 0.000 0.432 299 M N 3.592 123.213 119.600 0.035 0.000 2.264 299 M HA 0.561 5.041 4.480 0.001 0.000 0.352 299 M C -0.098 176.217 176.300 0.026 0.000 1.173 299 M CA 0.056 55.377 55.300 0.035 0.000 1.075 299 M CB 1.716 34.345 32.600 0.047 0.000 1.621 299 M HN 0.640 nan 8.290 nan 0.000 0.457 300 S N 1.633 117.345 115.700 0.021 0.000 2.546 300 S HA 0.902 5.373 4.470 0.001 0.000 0.274 300 S C -0.598 174.002 174.600 0.000 0.000 1.121 300 S CA 0.227 58.435 58.200 0.014 0.000 0.887 300 S CB 1.861 65.076 63.200 0.024 0.000 1.094 300 S HN 1.206 nan 8.310 nan 0.000 0.474 301 G N 1.770 110.555 108.800 -0.024 0.000 2.629 301 G HA2 0.182 4.143 3.960 0.001 0.000 0.686 301 G HA3 0.182 4.143 3.960 0.001 0.000 0.686 301 G C 0.692 175.543 174.900 -0.082 0.000 1.232 301 G CA -0.057 45.016 45.100 -0.045 0.000 0.803 301 G HN 1.518 nan 8.290 nan 0.000 0.638 302 G N -0.847 107.885 108.800 -0.113 0.000 2.450 302 G HA2 0.028 3.989 3.960 0.001 0.000 0.220 302 G HA3 0.028 3.989 3.960 0.001 0.000 0.220 302 G C 1.665 176.482 174.900 -0.138 0.000 1.130 302 G CA 2.275 47.285 45.100 -0.149 0.000 0.760 302 G HN 1.321 nan 8.290 nan 0.000 0.557 303 T N 0.664 115.178 114.554 -0.067 0.000 3.160 303 T HA 0.012 4.362 4.350 0.001 0.000 0.257 303 T C 2.348 177.107 174.700 0.097 0.000 1.147 303 T CA 1.403 63.511 62.100 0.012 0.000 1.064 303 T CB -0.160 68.751 68.868 0.070 0.000 0.949 303 T HN 0.534 nan 8.240 nan 0.000 0.526 304 T N -0.811 113.761 114.554 0.030 0.000 3.188 304 T HA 0.202 4.553 4.350 0.001 0.000 0.250 304 T C 1.552 176.278 174.700 0.042 0.000 1.077 304 T CA -0.137 62.008 62.100 0.076 0.000 0.967 304 T CB -0.254 68.640 68.868 0.044 0.000 1.006 304 T HN 0.063 nan 8.240 nan 0.000 0.552 305 M N 0.600 120.150 119.600 -0.084 0.000 2.556 305 M HA 0.277 4.758 4.480 0.001 0.000 0.245 305 M C -0.391 175.842 176.300 -0.111 0.000 1.128 305 M CA -0.337 54.889 55.300 -0.124 0.000 1.069 305 M CB -0.959 31.520 32.600 -0.202 0.000 1.469 305 M HN 0.313 nan 8.290 nan 0.000 0.494 306 Y N 1.736 122.072 120.300 0.060 0.000 2.717 306 Y HA 0.042 4.592 4.550 0.001 0.000 0.330 306 Y C -1.675 174.293 175.900 0.113 0.000 1.217 306 Y CA -1.619 56.540 58.100 0.099 0.000 1.506 306 Y CB -0.784 37.750 38.460 0.123 0.000 1.268 306 Y HN 0.099 nan 8.280 nan 0.000 0.561 307 P HA 0.046 nan 4.420 nan 0.000 0.266 307 P C 0.793 178.241 177.300 0.247 0.000 1.195 307 P CA 1.568 64.789 63.100 0.201 0.000 0.768 307 P CB 0.612 32.410 31.700 0.163 0.000 0.838 308 G N 2.472 111.372 108.800 0.166 0.000 2.199 308 G HA2 -0.340 3.620 3.960 0.001 0.000 0.254 308 G HA3 -0.340 3.620 3.960 0.001 0.000 0.254 308 G C 0.916 175.898 174.900 0.136 0.000 0.982 308 G CA 0.249 45.436 45.100 0.145 0.000 0.632 308 G HN 0.562 nan 8.290 nan 0.000 0.529 309 I N 0.910 121.594 120.570 0.190 0.000 2.315 309 I HA 0.127 4.298 4.170 0.001 0.000 0.248 309 I C 2.893 179.117 176.117 0.177 0.000 1.117 309 I CA 2.067 63.501 61.300 0.224 0.000 1.404 309 I CB -0.213 37.959 38.000 0.287 0.000 1.071 309 I HN 0.345 nan 8.210 nan 0.000 0.419 310 A N 0.266 123.165 122.820 0.131 0.000 1.902 310 A HA -0.235 4.085 4.320 0.001 0.000 0.217 310 A C 1.928 179.560 177.584 0.080 0.000 1.181 310 A CA 2.005 54.105 52.037 0.104 0.000 0.623 310 A CB -0.664 18.385 19.000 0.081 0.000 0.818 310 A HN 0.440 nan 8.150 nan 0.000 0.443 311 D N -0.680 119.755 120.400 0.059 0.000 2.117 311 D HA -0.151 4.490 4.640 0.001 0.000 0.197 311 D C 2.121 178.421 176.300 0.001 0.000 0.987 311 D CA 1.580 55.597 54.000 0.027 0.000 0.829 311 D CB -0.250 40.560 40.800 0.017 0.000 0.961 311 D HN 0.394 nan 8.370 nan 0.000 0.460 312 R N 0.195 120.680 120.500 -0.025 0.000 2.075 312 R HA -0.027 4.313 4.340 0.001 0.000 0.232 312 R C 2.101 178.368 176.300 -0.055 0.000 1.126 312 R CA 0.941 56.955 56.100 -0.145 0.000 0.963 312 R CB -0.461 29.623 30.300 -0.360 0.000 0.858 312 R HN 0.021 nan 8.270 nan 0.000 0.435 313 M N 0.414 120.078 119.600 0.107 0.000 2.117 313 M HA -0.151 4.329 4.480 0.001 0.000 0.262 313 M C 2.130 178.505 176.300 0.126 0.000 1.065 313 M CA 1.795 57.211 55.300 0.193 0.000 1.114 313 M CB -0.835 31.894 32.600 0.215 0.000 1.361 313 M HN 0.250 nan 8.290 nan 0.000 0.408 314 Q N 0.596 120.447 119.800 0.085 0.000 2.030 314 Q HA -0.214 4.127 4.340 0.001 0.000 0.204 314 Q C 1.994 178.021 176.000 0.045 0.000 0.986 314 Q CA 2.330 58.173 55.803 0.067 0.000 0.843 314 Q CB -0.300 28.466 28.738 0.047 0.000 0.904 314 Q HN 0.444 nan 8.270 nan 0.000 0.420 315 K N -0.494 119.913 120.400 0.012 0.000 2.032 315 K HA -0.217 4.104 4.320 0.001 0.000 0.209 315 K C 1.862 178.463 176.600 0.001 0.000 1.048 315 K CA 1.684 57.963 56.287 -0.013 0.000 0.927 315 K CB -0.068 32.400 32.500 -0.055 0.000 0.712 315 K HN 0.214 nan 8.250 nan 0.000 0.441 316 E N 0.662 120.869 120.200 0.012 0.000 2.072 316 E HA -0.142 4.208 4.350 0.001 0.000 0.190 316 E C 2.118 178.796 176.600 0.129 0.000 0.982 316 E CA 0.761 57.196 56.400 0.059 0.000 0.803 316 E CB -0.102 29.635 29.700 0.062 0.000 0.755 316 E HN 0.365 nan 8.360 nan 0.000 0.453 317 I N 1.370 122.034 120.570 0.156 0.000 2.252 317 I HA -0.176 3.995 4.170 0.001 0.000 0.245 317 I C 2.207 178.393 176.117 0.115 0.000 1.102 317 I CA 1.162 62.577 61.300 0.192 0.000 1.385 317 I CB -1.596 36.550 38.000 0.243 0.000 1.064 317 I HN 0.050 nan 8.210 nan 0.000 0.414 318 T N 1.481 116.070 114.554 0.059 0.000 2.759 318 T HA -0.148 4.203 4.350 0.001 0.000 0.269 318 T C 2.018 176.705 174.700 -0.022 0.000 1.042 318 T CA 1.629 63.728 62.100 -0.000 0.000 1.140 318 T CB -0.244 68.622 68.868 -0.003 0.000 0.864 318 T HN 0.472 nan 8.240 nan 0.000 0.455 319 A N 0.731 123.546 122.820 -0.009 0.000 1.968 319 A HA 0.118 4.438 4.320 0.001 0.000 0.217 319 A C 2.250 179.793 177.584 -0.068 0.000 1.169 319 A CA 0.961 52.980 52.037 -0.030 0.000 0.638 319 A CB -0.601 18.390 19.000 -0.015 0.000 0.812 319 A HN 0.471 nan 8.150 nan 0.000 0.446 320 L N -0.675 120.501 121.223 -0.077 0.000 2.095 320 L HA 0.067 4.408 4.340 0.001 0.000 0.204 320 L C 1.814 178.569 176.870 -0.190 0.000 1.080 320 L CA 0.387 55.077 54.840 -0.249 0.000 0.759 320 L CB -0.545 41.354 42.059 -0.267 0.000 0.914 320 L HN 0.391 nan 8.230 nan 0.000 0.439 321 A N -0.140 122.660 122.820 -0.034 0.000 2.327 321 A HA 0.387 4.708 4.320 0.001 0.000 0.255 321 A C -2.144 175.380 177.584 -0.100 0.000 1.099 321 A CA -1.054 50.936 52.037 -0.078 0.000 0.801 321 A CB -0.614 18.111 19.000 -0.459 0.000 1.062 321 A HN -0.026 nan 8.150 nan 0.000 0.496 322 P HA 0.040 nan 4.420 nan 0.000 0.267 322 P C 0.943 178.186 177.300 -0.095 0.000 1.200 322 P CA 0.619 63.678 63.100 -0.068 0.000 0.772 322 P CB 0.603 32.272 31.700 -0.052 0.000 0.855 323 S N 0.347 116.011 115.700 -0.059 0.000 2.419 323 S HA -0.145 4.326 4.470 0.001 0.000 0.233 323 S C 1.307 175.873 174.600 -0.057 0.000 1.016 323 S CA 1.685 59.853 58.200 -0.054 0.000 0.974 323 S CB -1.361 61.818 63.200 -0.035 0.000 0.786 323 S HN 0.604 nan 8.310 nan 0.000 0.492 324 T N -1.658 112.861 114.554 -0.058 0.000 3.186 324 T HA 0.457 4.808 4.350 0.001 0.000 0.257 324 T C 0.159 174.817 174.700 -0.070 0.000 1.029 324 T CA -0.591 61.478 62.100 -0.052 0.000 0.916 324 T CB -0.386 68.462 68.868 -0.033 0.000 1.041 324 T HN 0.283 nan 8.240 nan 0.000 0.562 325 M N 2.861 122.387 119.600 -0.123 0.000 2.228 325 M HA 0.286 4.766 4.480 0.001 0.000 0.351 325 M C 0.170 176.401 176.300 -0.116 0.000 1.233 325 M CA -0.399 54.799 55.300 -0.171 0.000 1.129 325 M CB 0.532 32.887 32.600 -0.408 0.000 1.604 325 M HN 0.085 nan 8.290 nan 0.000 0.457 326 K N 5.344 125.709 120.400 -0.059 0.000 2.349 326 K HA 0.288 4.609 4.320 0.001 0.000 0.288 326 K C -1.424 175.186 176.600 0.016 0.000 1.058 326 K CA -0.224 56.056 56.287 -0.013 0.000 0.953 326 K CB 0.277 32.785 32.500 0.014 0.000 0.997 326 K HN 0.608 nan 8.250 nan 0.000 0.477 327 I N 4.761 125.347 120.570 0.027 0.000 2.418 327 I HA 0.325 4.496 4.170 0.001 0.000 0.287 327 I C -0.412 175.751 176.117 0.078 0.000 1.008 327 I CA -0.566 60.782 61.300 0.080 0.000 1.104 327 I CB 1.335 39.371 38.000 0.061 0.000 1.264 327 I HN 0.641 nan 8.210 nan 0.000 0.438 328 K N 6.944 127.402 120.400 0.096 0.000 2.443 328 K HA 0.706 5.027 4.320 0.001 0.000 0.252 328 K C -1.662 174.985 176.600 0.078 0.000 0.933 328 K CA -0.536 55.795 56.287 0.072 0.000 0.792 328 K CB 2.331 34.867 32.500 0.059 0.000 1.185 328 K HN 0.530 nan 8.250 nan 0.000 0.425 329 I N 5.131 125.742 120.570 0.069 0.000 2.406 329 I HA 0.324 4.495 4.170 0.001 0.000 0.290 329 I C -0.671 175.479 176.117 0.055 0.000 0.999 329 I CA -0.996 60.345 61.300 0.068 0.000 1.124 329 I CB 1.626 39.674 38.000 0.079 0.000 1.289 329 I HN 0.479 nan 8.210 nan 0.000 0.441 330 I N 6.063 126.662 120.570 0.049 0.000 2.330 330 I HA 0.479 4.649 4.170 0.001 0.000 0.289 330 I C 0.215 176.357 176.117 0.041 0.000 1.001 330 I CA 0.091 61.415 61.300 0.040 0.000 1.193 330 I CB 1.612 39.631 38.000 0.032 0.000 1.345 330 I HN 0.626 nan 8.210 nan 0.000 0.461 331 A N 7.873 130.717 122.820 0.041 0.000 2.709 331 A HA 0.712 5.032 4.320 0.001 0.000 0.332 331 A C -2.584 175.021 177.584 0.035 0.000 1.241 331 A CA -1.372 50.689 52.037 0.041 0.000 0.782 331 A CB -0.235 18.795 19.000 0.049 0.000 1.109 331 A HN 0.394 nan 8.150 nan 0.000 0.472 332 P HA 0.200 nan 4.420 nan 0.000 0.268 332 P C -1.962 175.357 177.300 0.031 0.000 1.204 332 P CA -0.954 62.167 63.100 0.035 0.000 0.768 332 P CB 0.632 32.355 31.700 0.040 0.000 0.842 333 P HA -0.194 nan 4.420 nan 0.000 0.217 333 P C 0.963 178.283 177.300 0.033 0.000 1.148 333 P CA 1.388 64.505 63.100 0.030 0.000 0.828 333 P CB -0.117 31.604 31.700 0.035 0.000 0.783 334 E N 0.572 120.805 120.200 0.054 0.000 2.403 334 E HA -0.067 4.284 4.350 0.001 0.000 0.188 334 E C 1.292 177.927 176.600 0.058 0.000 1.056 334 E CA -0.036 56.419 56.400 0.091 0.000 0.892 334 E CB -0.570 29.210 29.700 0.132 0.000 1.049 334 E HN 0.376 nan 8.360 nan 0.000 0.465 335 R N 1.244 121.746 120.500 0.004 0.000 2.328 335 R HA 0.001 4.341 4.340 0.001 0.000 0.207 335 R C 1.402 177.639 176.300 -0.106 0.000 1.056 335 R CA 0.566 56.655 56.100 -0.018 0.000 1.016 335 R CB -0.370 29.926 30.300 -0.007 0.000 0.872 335 R HN -0.003 nan 8.270 nan 0.000 0.471 336 K N 0.058 120.303 120.400 -0.258 0.000 2.283 336 K HA -0.107 4.214 4.320 0.001 0.000 0.202 336 K C 0.183 176.412 176.600 -0.618 0.000 1.048 336 K CA 1.168 57.137 56.287 -0.529 0.000 0.948 336 K CB 0.082 32.054 32.500 -0.879 0.000 0.742 336 K HN 0.309 nan 8.250 nan 0.000 0.458 337 Y N -0.917 119.409 120.300 0.043 0.000 2.682 337 Y HA 0.103 4.654 4.550 0.001 0.000 0.251 337 Y C 1.642 177.625 175.900 0.139 0.000 1.172 337 Y CA -0.565 57.587 58.100 0.087 0.000 1.186 337 Y CB 0.171 38.670 38.460 0.065 0.000 1.216 337 Y HN 0.003 nan 8.280 nan 0.000 0.540 338 S N -1.797 114.010 115.700 0.178 0.000 2.428 338 S HA -0.108 4.362 4.470 0.001 0.000 0.230 338 S C 1.831 176.512 174.600 0.135 0.000 1.014 338 S CA 1.019 59.310 58.200 0.152 0.000 0.957 338 S CB -0.821 62.433 63.200 0.089 0.000 0.784 338 S HN 0.174 nan 8.310 nan 0.000 0.499 339 V N 0.484 120.478 119.914 0.133 0.000 2.295 339 V HA -0.165 3.955 4.120 0.001 0.000 0.246 339 V C 2.166 178.313 176.094 0.089 0.000 1.049 339 V CA 2.061 64.419 62.300 0.097 0.000 1.024 339 V CB -1.041 30.840 31.823 0.096 0.000 0.648 339 V HN 0.742 nan 8.190 nan 0.000 0.447 340 W N 0.499 121.824 121.300 0.043 0.000 2.355 340 W HA -0.153 4.507 4.660 0.001 0.000 0.309 340 W C 2.264 178.781 176.519 -0.003 0.000 1.206 340 W CA 1.802 59.157 57.345 0.018 0.000 1.284 340 W CB -0.213 29.268 29.460 0.036 0.000 1.145 340 W HN 0.171 nan 8.180 nan 0.000 0.502 341 I N 0.607 121.372 120.570 0.324 0.000 2.264 341 I HA -0.247 3.923 4.170 0.001 0.000 0.248 341 I C 2.602 178.652 176.117 -0.110 0.000 1.111 341 I CA 1.629 63.020 61.300 0.152 0.000 1.382 341 I CB -1.246 36.901 38.000 0.247 0.000 1.060 341 I HN 0.202 nan 8.210 nan 0.000 0.418 342 G N 0.303 109.057 108.800 -0.077 0.000 2.422 342 G HA2 -0.143 3.818 3.960 0.001 0.000 0.218 342 G HA3 -0.143 3.818 3.960 0.001 0.000 0.218 342 G C 1.712 176.423 174.900 -0.314 0.000 1.140 342 G CA 0.739 45.773 45.100 -0.110 0.000 0.775 342 G HN 0.500 nan 8.290 nan 0.000 0.545 343 G N 0.442 108.994 108.800 -0.414 0.000 2.402 343 G HA2 -0.188 3.772 3.960 0.001 0.000 0.216 343 G HA3 -0.188 3.772 3.960 0.001 0.000 0.216 343 G C 2.061 176.546 174.900 -0.692 0.000 1.162 343 G CA 1.496 46.250 45.100 -0.577 0.000 0.777 343 G HN 0.474 nan 8.290 nan 0.000 0.539 344 S N 0.070 115.286 115.700 -0.807 0.000 2.368 344 S HA -0.054 4.417 4.470 0.001 0.000 0.225 344 S C 2.402 176.762 174.600 -0.400 0.000 1.030 344 S CA 1.092 58.899 58.200 -0.654 0.000 0.999 344 S CB -0.262 62.504 63.200 -0.724 0.000 0.844 344 S HN 0.368 nan 8.310 nan 0.000 0.459 345 I N 0.792 121.157 120.570 -0.342 0.000 2.202 345 I HA -0.130 4.041 4.170 0.001 0.000 0.242 345 I C 2.336 178.221 176.117 -0.386 0.000 1.091 345 I CA 0.958 62.104 61.300 -0.257 0.000 1.368 345 I CB -0.325 37.582 38.000 -0.155 0.000 1.058 345 I HN 0.334 nan 8.210 nan 0.000 0.410 346 L N 1.266 122.133 121.223 -0.593 0.000 2.027 346 L HA -0.089 4.251 4.340 0.001 0.000 0.206 346 L C 2.458 178.750 176.870 -0.962 0.000 1.074 346 L CA 2.093 56.419 54.840 -0.857 0.000 0.745 346 L CB -0.772 40.598 42.059 -1.149 0.000 0.898 346 L HN 0.170 nan 8.230 nan 0.000 0.433 347 A N -1.726 120.466 122.820 -1.046 0.000 2.125 347 A HA -0.103 4.217 4.320 0.001 0.000 0.219 347 A C 2.233 179.617 177.584 -0.334 0.000 1.156 347 A CA 1.614 53.072 52.037 -0.965 0.000 0.671 347 A CB -0.635 17.966 19.000 -0.665 0.000 0.794 347 A HN 0.535 nan 8.150 nan 0.000 0.459 348 S N -0.736 114.800 115.700 -0.273 0.000 2.548 348 S HA 0.286 4.756 4.470 0.001 0.000 0.215 348 S C 0.476 175.027 174.600 -0.081 0.000 0.976 348 S CA -0.256 57.877 58.200 -0.112 0.000 0.908 348 S CB -0.178 62.961 63.200 -0.102 0.000 0.781 348 S HN 0.465 nan 8.310 nan 0.000 0.519 349 L N 1.292 122.436 121.223 -0.130 0.000 2.371 349 L HA 0.257 4.597 4.340 0.001 0.000 0.272 349 L C 1.414 178.279 176.870 -0.008 0.000 1.124 349 L CA -0.398 54.398 54.840 -0.074 0.000 0.816 349 L CB 0.886 42.875 42.059 -0.116 0.000 1.129 349 L HN 0.059 nan 8.230 nan 0.000 0.448 350 S N 0.138 115.838 115.700 0.001 0.000 2.383 350 S HA -0.213 4.257 4.470 0.001 0.000 0.229 350 S C 1.851 176.455 174.600 0.007 0.000 1.030 350 S CA 1.959 60.168 58.200 0.016 0.000 1.002 350 S CB -0.156 63.050 63.200 0.009 0.000 0.829 350 S HN 0.878 nan 8.310 nan 0.000 0.467 351 T N 0.449 114.996 114.554 -0.012 0.000 2.929 351 T HA -0.047 4.304 4.350 0.001 0.000 0.271 351 T C 1.255 175.910 174.700 -0.074 0.000 1.085 351 T CA 0.764 62.842 62.100 -0.036 0.000 1.125 351 T CB -0.390 68.457 68.868 -0.035 0.000 0.874 351 T HN 0.411 nan 8.240 nan 0.000 0.494 352 F N 1.270 121.064 119.950 -0.260 0.000 2.512 352 F HA 0.144 4.671 4.527 0.001 0.000 0.296 352 F C 2.224 177.800 175.800 -0.374 0.000 1.110 352 F CA 0.443 58.184 58.000 -0.431 0.000 1.446 352 F CB -0.073 38.594 39.000 -0.556 0.000 1.092 352 F HN 0.097 nan 8.300 nan 0.000 0.554 353 Q N 0.663 120.402 119.800 -0.103 0.000 2.170 353 Q HA -0.245 4.095 4.340 0.001 0.000 0.203 353 Q C 2.119 178.098 176.000 -0.035 0.000 0.976 353 Q CA 1.764 57.591 55.803 0.041 0.000 0.858 353 Q CB -0.955 27.875 28.738 0.153 0.000 0.907 353 Q HN 0.710 nan 8.270 nan 0.000 0.433 354 Q N -0.743 118.979 119.800 -0.130 0.000 2.364 354 Q HA -0.040 4.301 4.340 0.001 0.000 0.207 354 Q C 1.749 177.633 176.000 -0.194 0.000 0.970 354 Q CA 0.977 56.715 55.803 -0.108 0.000 0.888 354 Q CB -0.177 28.508 28.738 -0.089 0.000 0.951 354 Q HN 0.323 nan 8.270 nan 0.000 0.469 355 M N -0.500 118.794 119.600 -0.511 0.000 2.435 355 M HA 0.092 4.572 4.480 0.001 0.000 0.265 355 M C -0.162 175.909 176.300 -0.382 0.000 1.104 355 M CA 0.189 55.129 55.300 -0.599 0.000 1.140 355 M CB 0.121 31.971 32.600 -1.250 0.000 1.372 355 M HN 0.147 nan 8.290 nan 0.000 0.456 356 W N 1.785 122.817 121.300 -0.445 0.000 2.314 356 W HA 0.028 4.688 4.660 0.001 0.000 0.339 356 W C -0.181 176.367 176.519 0.049 0.000 1.293 356 W CA -0.439 56.838 57.345 -0.112 0.000 1.288 356 W CB -0.025 29.391 29.460 -0.073 0.000 1.186 356 W HN 0.041 nan 8.180 nan 0.000 0.566 357 I N 3.881 124.721 120.570 0.449 0.000 2.416 357 I HA 0.083 4.253 4.170 0.001 0.000 0.288 357 I C 0.994 177.365 176.117 0.423 0.000 1.051 357 I CA -0.381 61.139 61.300 0.366 0.000 1.375 357 I CB 0.365 38.608 38.000 0.405 0.000 1.407 357 I HN 0.366 nan 8.210 nan 0.000 0.516 358 T N 1.919 116.620 114.554 0.244 0.000 2.874 358 T HA 0.215 4.566 4.350 0.001 0.000 0.281 358 T C 0.940 175.645 174.700 0.007 0.000 0.994 358 T CA -0.810 61.391 62.100 0.169 0.000 1.015 358 T CB 1.814 70.727 68.868 0.074 0.000 1.028 358 T HN 0.504 nan 8.240 nan 0.000 0.523 359 K N 0.547 120.944 120.400 -0.004 0.000 2.063 359 K HA -0.181 4.139 4.320 0.001 0.000 0.208 359 K C 2.330 178.808 176.600 -0.202 0.000 1.048 359 K CA 1.805 57.925 56.287 -0.279 0.000 0.928 359 K CB -0.769 31.711 32.500 -0.032 0.000 0.713 359 K HN 0.714 nan 8.250 nan 0.000 0.442 360 Q N 1.032 120.779 119.800 -0.088 0.000 2.096 360 Q HA -0.149 4.192 4.340 0.001 0.000 0.204 360 Q C 1.636 177.587 176.000 -0.082 0.000 0.982 360 Q CA 2.154 57.916 55.803 -0.068 0.000 0.850 360 Q CB -0.134 28.583 28.738 -0.034 0.000 0.901 360 Q HN 0.554 nan 8.270 nan 0.000 0.422 361 E N -1.375 118.784 120.200 -0.068 0.000 2.106 361 E HA -0.192 4.158 4.350 0.001 0.000 0.192 361 E C 1.699 178.235 176.600 -0.107 0.000 0.984 361 E CA 1.020 57.388 56.400 -0.054 0.000 0.806 361 E CB -0.275 29.429 29.700 0.007 0.000 0.750 361 E HN 0.469 nan 8.360 nan 0.000 0.458 362 Y N 2.169 122.261 120.300 -0.346 0.000 2.200 362 Y HA -0.213 4.338 4.550 0.001 0.000 0.290 362 Y C 1.665 177.397 175.900 -0.281 0.000 1.137 362 Y CA 1.655 59.497 58.100 -0.430 0.000 1.163 362 Y CB -0.007 37.809 38.460 -1.073 0.000 0.988 362 Y HN -0.067 nan 8.280 nan 0.000 0.518 363 D N 0.177 120.434 120.400 -0.239 0.000 2.149 363 D HA -0.164 4.476 4.640 0.001 0.000 0.198 363 D C 1.896 178.068 176.300 -0.213 0.000 0.990 363 D CA 1.770 55.648 54.000 -0.204 0.000 0.839 363 D CB -0.108 40.634 40.800 -0.098 0.000 0.948 363 D HN 0.591 nan 8.370 nan 0.000 0.460 364 E N -0.370 119.724 120.200 -0.176 0.000 2.122 364 E HA 0.088 4.439 4.350 0.001 0.000 0.190 364 E C 1.722 178.233 176.600 -0.148 0.000 0.977 364 E CA 0.805 57.127 56.400 -0.130 0.000 0.820 364 E CB 0.198 29.847 29.700 -0.085 0.000 0.770 364 E HN 0.175 nan 8.360 nan 0.000 0.462 365 A N 0.450 123.157 122.820 -0.188 0.000 2.167 365 A HA 0.462 4.783 4.320 0.001 0.000 0.208 365 A C 1.073 178.517 177.584 -0.234 0.000 1.198 365 A CA 0.665 52.604 52.037 -0.163 0.000 0.863 365 A CB 0.204 19.146 19.000 -0.096 0.000 0.904 365 A HN 0.271 nan 8.150 nan 0.000 0.484 366 G N -0.650 107.874 108.800 -0.460 0.000 2.741 366 G HA2 -0.153 3.807 3.960 0.001 0.000 0.222 366 G HA3 -0.153 3.807 3.960 0.001 0.000 0.222 366 G C -1.585 173.090 174.900 -0.376 0.000 1.364 366 G CA -0.218 44.522 45.100 -0.600 0.000 0.866 366 G HN 0.049 nan 8.290 nan 0.000 0.555 367 P HA -0.083 nan 4.420 nan 0.000 0.218 367 P C 2.121 179.418 177.300 -0.004 0.000 1.146 367 P CA 2.478 65.668 63.100 0.150 0.000 0.813 367 P CB -0.123 31.657 31.700 0.133 0.000 0.778 368 S N -1.391 114.285 115.700 -0.040 0.000 2.555 368 S HA -0.104 4.366 4.470 0.001 0.000 0.230 368 S C 1.797 176.359 174.600 -0.063 0.000 0.978 368 S CA 0.233 58.401 58.200 -0.053 0.000 0.934 368 S CB -1.427 61.843 63.200 0.117 0.000 0.766 368 S HN -0.025 nan 8.310 nan 0.000 0.533 369 I N 1.743 122.297 120.570 -0.026 0.000 2.315 369 I HA -0.127 4.044 4.170 0.001 0.000 0.251 369 I C 2.263 178.388 176.117 0.014 0.000 1.125 369 I CA 0.804 62.116 61.300 0.020 0.000 1.392 369 I CB -0.517 37.515 38.000 0.052 0.000 1.065 369 I HN 0.294 nan 8.210 nan 0.000 0.424 370 V N 0.572 120.441 119.914 -0.076 0.000 2.594 370 V HA -0.283 3.837 4.120 0.001 0.000 0.253 370 V C 2.415 178.464 176.094 -0.075 0.000 1.069 370 V CA 2.032 64.269 62.300 -0.105 0.000 1.082 370 V CB -0.905 30.829 31.823 -0.148 0.000 0.680 370 V HN 0.531 nan 8.190 nan 0.000 0.469 371 H N 0.165 119.283 119.070 0.080 0.000 2.462 371 H HA 0.068 4.625 4.556 0.001 0.000 0.292 371 H C 2.448 177.834 175.328 0.097 0.000 1.049 371 H CA 1.119 57.210 56.048 0.071 0.000 1.334 371 H CB -0.095 29.689 29.762 0.036 0.000 1.404 371 H HN 0.414 nan 8.280 nan 0.000 0.544 372 R N 0.940 121.560 120.500 0.200 0.000 2.062 372 R HA 0.025 4.365 4.340 0.001 0.000 0.226 372 R C 1.976 178.457 176.300 0.302 0.000 1.125 372 R CA 0.625 56.843 56.100 0.197 0.000 0.966 372 R CB -0.066 30.315 30.300 0.136 0.000 0.861 372 R HN 0.289 nan 8.270 nan 0.000 0.433 373 K N -0.250 120.281 120.400 0.217 0.000 2.323 373 K HA 0.139 4.460 4.320 0.001 0.000 0.197 373 K C 0.189 176.881 176.600 0.154 0.000 1.043 373 K CA 0.284 56.684 56.287 0.189 0.000 0.997 373 K CB 0.531 33.106 32.500 0.126 0.000 0.807 373 K HN 0.037 nan 8.250 nan 0.000 0.497 374 C N 2.167 121.532 119.300 0.108 0.000 2.301 374 C HA 0.507 4.968 4.460 0.001 0.000 0.313 374 C C -0.482 174.638 174.990 0.217 0.000 1.121 374 C CA -1.091 57.847 59.018 -0.134 0.000 1.507 374 C CB -1.570 25.884 27.740 -0.478 0.000 1.975 374 C HN 0.349 nan 8.230 nan 0.000 0.425 375 F N 0.000 120.034 119.950 0.140 0.000 2.286 375 F HA 0.000 4.527 4.527 0.001 0.000 0.279 375 F CA 0.000 58.115 58.000 0.192 0.000 1.383 375 F CB 0.000 39.120 39.000 0.199 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574