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 2pbd_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRHXXXX XXXXXXXSYV 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 0.000 174.739 174.700 0.065 0.000 1.109 5 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 5 T CB 0.000 68.815 68.868 -0.088 0.000 0.612 6 T N 1.684 116.332 114.554 0.157 0.000 2.767 6 T HA 0.710 5.065 4.350 0.009 0.000 0.284 6 T C 0.425 175.336 174.700 0.351 0.000 0.973 6 T CA -0.482 61.783 62.100 0.275 0.000 0.996 6 T CB 1.140 70.208 68.868 0.332 0.000 0.927 6 T HN 0.969 nan 8.240 nan 0.000 0.456 7 A N 3.857 126.835 122.820 0.263 0.000 2.351 7 A HA 0.670 4.995 4.320 0.009 0.000 0.257 7 A C 0.000 177.699 177.584 0.192 0.000 1.087 7 A CA -0.562 51.621 52.037 0.244 0.000 0.798 7 A CB 0.112 19.346 19.000 0.390 0.000 1.033 7 A HN 0.856 nan 8.150 nan 0.000 0.488 8 L N 1.327 122.617 121.223 0.112 0.000 2.344 8 L HA 0.618 4.963 4.340 0.009 0.000 0.272 8 L C -0.753 176.159 176.870 0.070 0.000 1.035 8 L CA -0.873 53.963 54.840 -0.006 0.000 0.807 8 L CB 1.642 43.666 42.059 -0.058 0.000 1.237 8 L HN 0.387 nan 8.230 nan 0.000 0.442 9 V N 0.850 120.799 119.914 0.059 0.000 2.483 9 V HA 0.353 4.478 4.120 0.009 0.000 0.297 9 V C -0.766 175.455 176.094 0.213 0.000 1.027 9 V CA -0.479 61.832 62.300 0.019 0.000 0.855 9 V CB 1.794 33.399 31.823 -0.364 0.000 0.995 9 V HN 0.843 nan 8.190 nan 0.000 0.424 10 C N 3.266 122.656 119.300 0.151 0.000 2.344 10 C HA 0.510 4.975 4.460 0.009 0.000 0.326 10 C C -0.293 174.814 174.990 0.196 0.000 1.201 10 C CA -0.722 58.410 59.018 0.191 0.000 1.410 10 C CB 0.815 28.616 27.740 0.101 0.000 2.070 10 C HN 0.913 nan 8.230 nan 0.000 0.445 11 D N 2.633 123.179 120.400 0.243 0.000 2.412 11 D HA 0.214 4.859 4.640 0.009 0.000 0.224 11 D C -0.313 176.048 176.300 0.102 0.000 1.093 11 D CA 0.053 54.161 54.000 0.180 0.000 0.850 11 D CB 0.351 41.297 40.800 0.243 0.000 1.046 11 D HN 0.549 nan 8.370 nan 0.000 0.507 12 N N 2.459 121.220 118.700 0.102 0.000 2.500 12 N HA 0.504 5.249 4.740 0.009 0.000 0.236 12 N C 0.108 175.616 175.510 -0.002 0.000 1.022 12 N CA -0.590 52.480 53.050 0.034 0.000 0.935 12 N CB 1.717 40.249 38.487 0.076 0.000 1.147 12 N HN 0.390 nan 8.380 nan 0.000 0.512 13 G N -0.110 108.665 108.800 -0.042 0.000 2.462 13 G HA2 0.152 4.118 3.960 0.009 0.000 0.319 13 G HA3 0.152 4.118 3.960 0.009 0.000 0.319 13 G C 0.648 175.524 174.900 -0.039 0.000 1.171 13 G CA -0.594 44.486 45.100 -0.034 0.000 0.920 13 G HN 0.439 nan 8.290 nan 0.000 0.499 14 S N 0.123 115.812 115.700 -0.019 0.000 2.383 14 S HA -0.111 4.364 4.470 0.009 0.000 0.229 14 S C 2.237 176.872 174.600 0.060 0.000 1.030 14 S CA 1.673 59.874 58.200 0.002 0.000 1.002 14 S CB -0.119 63.071 63.200 -0.017 0.000 0.829 14 S HN 0.815 nan 8.310 nan 0.000 0.467 15 G N -0.411 108.408 108.800 0.030 0.000 2.720 15 G HA2 0.439 4.404 3.960 0.009 0.000 0.204 15 G HA3 0.439 4.404 3.960 0.009 0.000 0.204 15 G C 0.186 175.085 174.900 -0.001 0.000 1.113 15 G CA -0.158 44.984 45.100 0.070 0.000 0.805 15 G HN 0.334 nan 8.290 nan 0.000 0.536 16 L N 1.207 122.390 121.223 -0.067 0.000 2.410 16 L HA 0.508 4.853 4.340 0.009 0.000 0.270 16 L C -0.953 175.781 176.870 -0.227 0.000 0.983 16 L CA -0.918 53.836 54.840 -0.144 0.000 0.822 16 L CB 3.054 45.057 42.059 -0.094 0.000 1.285 16 L HN -0.206 nan 8.230 nan 0.000 0.409 17 V N 2.807 122.439 119.914 -0.470 0.000 2.509 17 V HA 0.361 4.487 4.120 0.009 0.000 0.284 17 V C -0.333 175.495 176.094 -0.443 0.000 1.047 17 V CA -0.562 61.418 62.300 -0.532 0.000 0.952 17 V CB 1.613 32.838 31.823 -0.997 0.000 0.988 17 V HN 0.601 nan 8.190 nan 0.000 0.469 18 K N 3.658 123.953 120.400 -0.175 0.000 2.413 18 K HA 0.841 5.167 4.320 0.009 0.000 0.257 18 K C -0.612 175.962 176.600 -0.044 0.000 0.946 18 K CA -0.037 56.173 56.287 -0.128 0.000 0.823 18 K CB 2.100 34.604 32.500 0.007 0.000 1.109 18 K HN 0.861 nan 8.250 nan 0.000 0.427 19 A N 1.471 124.197 122.820 -0.157 0.000 2.539 19 A HA 0.959 5.284 4.320 0.009 0.000 0.296 19 A C -0.457 177.082 177.584 -0.074 0.000 1.073 19 A CA -0.184 51.876 52.037 0.039 0.000 0.700 19 A CB 1.803 20.834 19.000 0.052 0.000 1.296 19 A HN 0.738 nan 8.150 nan 0.000 0.405 20 G N -0.689 108.218 108.800 0.179 0.000 2.356 20 G HA2 0.515 4.480 3.960 0.009 0.000 0.281 20 G HA3 0.515 4.480 3.960 0.009 0.000 0.281 20 G C -1.792 173.170 174.900 0.104 0.000 1.246 20 G CA -0.623 44.539 45.100 0.103 0.000 0.889 20 G HN 0.675 nan 8.290 nan 0.000 0.486 21 F N 1.581 121.767 119.950 0.393 0.000 2.458 21 F HA 0.686 5.218 4.527 0.010 0.000 0.336 21 F C 0.984 176.913 175.800 0.216 0.000 1.114 21 F CA -0.156 57.981 58.000 0.228 0.000 0.987 21 F CB 2.092 41.167 39.000 0.125 0.000 1.130 21 F HN 0.675 nan 8.300 nan 0.000 0.458 22 A N 2.054 125.013 122.820 0.231 0.000 2.540 22 A HA 0.412 4.738 4.320 0.009 0.000 0.239 22 A C 1.272 178.924 177.584 0.114 0.000 1.061 22 A CA 0.825 52.897 52.037 0.059 0.000 0.758 22 A CB -0.675 18.345 19.000 0.034 0.000 0.991 22 A HN 1.609 nan 8.150 nan 0.000 0.502 23 G N 1.823 110.647 108.800 0.040 0.000 2.217 23 G HA2 -0.184 3.781 3.960 0.009 0.000 0.246 23 G HA3 -0.184 3.781 3.960 0.009 0.000 0.246 23 G C -0.055 174.914 174.900 0.115 0.000 0.990 23 G CA 0.377 45.513 45.100 0.059 0.000 0.627 23 G HN 0.830 nan 8.290 nan 0.000 0.522 24 D N 0.715 121.252 120.400 0.228 0.000 2.312 24 D HA 0.461 5.106 4.640 0.009 0.000 0.248 24 D C 1.186 177.679 176.300 0.321 0.000 1.086 24 D CA 0.154 54.318 54.000 0.273 0.000 0.948 24 D CB 0.997 42.016 40.800 0.366 0.000 1.162 24 D HN 0.272 nan 8.370 nan 0.000 0.446 25 D N -0.641 119.885 120.400 0.210 0.000 2.340 25 D HA 0.209 4.855 4.640 0.009 0.000 0.220 25 D C -0.242 176.184 176.300 0.209 0.000 1.039 25 D CA -0.246 53.869 54.000 0.192 0.000 0.866 25 D CB 0.173 41.028 40.800 0.092 0.000 0.913 25 D HN 0.282 nan 8.370 nan 0.000 0.523 26 A N 0.285 123.187 122.820 0.138 0.000 2.604 26 A HA 0.587 4.913 4.320 0.009 0.000 0.295 26 A C -2.976 174.133 177.584 -0.792 0.000 1.067 26 A CA -1.405 50.504 52.037 -0.213 0.000 0.683 26 A CB 1.328 20.192 19.000 -0.226 0.000 1.281 26 A HN -0.057 nan 8.150 nan 0.000 0.407 27 P HA 0.232 nan 4.420 nan 0.000 0.271 27 P C 0.180 177.097 177.300 -0.638 0.000 1.216 27 P CA -0.065 62.114 63.100 -1.535 0.000 0.776 27 P CB 0.897 31.741 31.700 -1.427 0.000 0.881 28 R N 1.497 121.774 120.500 -0.372 0.000 2.148 28 R HA 0.143 4.488 4.340 0.009 0.000 0.223 28 R C 0.631 176.866 176.300 -0.109 0.000 1.088 28 R CA 0.864 56.880 56.100 -0.139 0.000 0.985 28 R CB 0.127 30.449 30.300 0.036 0.000 0.880 28 R HN 0.571 nan 8.270 nan 0.000 0.451 29 A N 0.473 123.220 122.820 -0.123 0.000 2.374 29 A HA 0.566 4.891 4.320 0.009 0.000 0.305 29 A C -1.147 176.445 177.584 0.013 0.000 1.053 29 A CA -0.526 51.530 52.037 0.032 0.000 0.726 29 A CB 1.949 21.049 19.000 0.167 0.000 1.229 29 A HN -0.038 nan 8.150 nan 0.000 0.431 30 V N 3.361 123.323 119.914 0.080 0.000 2.524 30 V HA 0.734 4.859 4.120 0.009 0.000 0.297 30 V C -1.030 175.147 176.094 0.138 0.000 1.035 30 V CA -0.337 61.967 62.300 0.007 0.000 0.867 30 V CB 0.752 32.580 31.823 0.008 0.000 1.004 30 V HN 1.021 nan 8.190 nan 0.000 0.426 31 F N 4.215 124.168 119.950 0.006 0.000 2.668 31 F HA 0.890 5.422 4.527 0.007 0.000 0.309 31 F C -3.103 172.689 175.800 -0.012 0.000 1.117 31 F CA -2.856 55.147 58.000 0.005 0.000 0.951 31 F CB 1.537 40.553 39.000 0.025 0.000 1.323 31 F HN 0.257 nan 8.300 nan 0.000 0.451 32 P HA 0.034 nan 4.420 nan 0.000 0.268 32 P C -0.183 177.108 177.300 -0.015 0.000 1.205 32 P CA 0.008 63.117 63.100 0.014 0.000 0.771 32 P CB 1.462 33.169 31.700 0.012 0.000 0.858 33 S N 3.258 118.886 115.700 -0.120 0.000 4.183 33 S HA 0.285 4.761 4.470 0.009 0.000 0.195 33 S C 0.381 174.837 174.600 -0.240 0.000 1.421 33 S CA -0.629 57.484 58.200 -0.144 0.000 0.920 33 S CB -1.991 61.136 63.200 -0.121 0.000 1.525 33 S HN 0.334 nan 8.310 nan 0.000 0.447 34 I N -0.422 120.004 120.570 -0.240 0.000 2.686 34 I HA 0.761 4.936 4.170 0.009 0.000 0.295 34 I C -1.190 174.800 176.117 -0.211 0.000 1.114 34 I CA -1.181 59.891 61.300 -0.381 0.000 1.038 34 I CB 2.297 39.977 38.000 -0.533 0.000 1.238 34 I HN -0.109 nan 8.210 nan 0.000 0.420 35 V N 3.863 123.663 119.914 -0.189 0.000 2.540 35 V HA 0.821 4.947 4.120 0.009 0.000 0.302 35 V C 0.390 176.436 176.094 -0.079 0.000 1.035 35 V CA -0.329 61.902 62.300 -0.115 0.000 0.873 35 V CB 1.744 33.509 31.823 -0.097 0.000 0.992 35 V HN 1.006 nan 8.190 nan 0.000 0.428 36 G N 3.203 111.992 108.800 -0.018 0.000 2.530 36 G HA2 0.721 4.687 3.960 0.009 0.000 0.316 36 G HA3 0.721 4.687 3.960 0.009 0.000 0.316 36 G C -1.055 173.889 174.900 0.074 0.000 1.298 36 G CA -0.716 44.402 45.100 0.030 0.000 0.948 36 G HN 0.599 nan 8.290 nan 0.000 0.486 37 R N 2.255 122.780 120.500 0.041 0.000 2.711 37 R HA 0.642 4.987 4.340 0.009 0.000 0.284 37 R C -2.535 173.795 176.300 0.051 0.000 0.968 37 R CA -1.907 54.212 56.100 0.031 0.000 0.924 37 R CB 2.428 32.722 30.300 -0.010 0.000 1.162 37 R HN 0.328 nan 8.270 nan 0.000 0.465 38 P HA 0.197 nan 4.420 nan 0.000 0.281 38 P C -0.685 176.617 177.300 0.003 0.000 1.286 38 P CA 0.005 63.138 63.100 0.056 0.000 0.772 38 P CB 1.772 33.526 31.700 0.091 0.000 0.862 39 R N 2.606 123.072 120.500 -0.056 0.000 1.935 39 R HA -0.149 4.197 4.340 0.009 0.000 0.176 39 R C -0.855 175.274 176.300 -0.284 0.000 0.821 39 R CA 1.775 57.812 56.100 -0.104 0.000 1.819 39 R CB -2.036 28.267 30.300 0.005 0.000 0.897 39 R HN 0.665 nan 8.270 nan 0.000 0.625 53 Y N 0.445 120.699 120.300 -0.076 0.000 2.509 53 Y HA 0.788 5.345 4.550 0.011 0.000 0.341 53 Y C -0.015 175.778 175.900 -0.178 0.000 1.038 53 Y CA -0.832 57.203 58.100 -0.109 0.000 1.089 53 Y CB 1.471 39.878 38.460 -0.089 0.000 1.241 53 Y HN 0.419 nan 8.280 nan 0.000 0.468 54 V N 1.417 121.239 119.914 -0.153 0.000 2.789 54 V HA 0.788 4.913 4.120 0.009 0.000 0.311 54 V C 0.407 176.255 176.094 -0.410 0.000 1.073 54 V CA -0.299 61.791 62.300 -0.350 0.000 0.921 54 V CB 1.189 32.652 31.823 -0.600 0.000 1.009 54 V HN 1.101 nan 8.190 nan 0.000 0.426 55 G N 3.526 112.209 108.800 -0.195 0.000 2.527 55 G HA2 -0.263 3.702 3.960 0.009 0.000 0.268 55 G HA3 -0.263 3.702 3.960 0.009 0.000 0.268 55 G C 0.502 175.384 174.900 -0.030 0.000 1.175 55 G CA 0.632 45.720 45.100 -0.021 0.000 0.962 55 G HN 0.650 nan 8.290 nan 0.000 0.560 56 D N 0.436 120.835 120.400 -0.001 0.000 2.116 56 D HA -0.092 4.553 4.640 0.009 0.000 0.193 56 D C 2.098 178.379 176.300 -0.033 0.000 0.998 56 D CA 1.755 55.759 54.000 0.006 0.000 0.836 56 D CB -0.290 40.525 40.800 0.025 0.000 0.951 56 D HN 0.654 nan 8.370 nan 0.000 0.449 57 E N 0.216 120.388 120.200 -0.046 0.000 2.106 57 E HA -0.097 4.259 4.350 0.009 0.000 0.192 57 E C 2.009 178.532 176.600 -0.129 0.000 0.984 57 E CA 0.810 57.172 56.400 -0.062 0.000 0.806 57 E CB 0.051 29.764 29.700 0.023 0.000 0.750 57 E HN 0.185 nan 8.360 nan 0.000 0.458 58 A N 0.703 123.479 122.820 -0.074 0.000 1.902 58 A HA -0.253 4.072 4.320 0.009 0.000 0.217 58 A C 2.105 179.630 177.584 -0.098 0.000 1.181 58 A CA 1.695 53.684 52.037 -0.080 0.000 0.623 58 A CB -0.593 18.375 19.000 -0.053 0.000 0.818 58 A HN 0.260 nan 8.150 nan 0.000 0.443 59 Q N 0.361 120.116 119.800 -0.076 0.000 2.030 59 Q HA -0.143 4.202 4.340 0.009 0.000 0.204 59 Q C 2.254 178.220 176.000 -0.057 0.000 0.986 59 Q CA 2.456 58.227 55.803 -0.053 0.000 0.843 59 Q CB -0.507 28.216 28.738 -0.024 0.000 0.904 59 Q HN 0.568 nan 8.270 nan 0.000 0.420 60 S N 0.039 115.696 115.700 -0.071 0.000 2.399 60 S HA -0.090 4.386 4.470 0.009 0.000 0.231 60 S C 1.113 175.651 174.600 -0.103 0.000 1.022 60 S CA 1.389 59.544 58.200 -0.075 0.000 0.983 60 S CB -0.097 63.056 63.200 -0.079 0.000 0.803 60 S HN 0.346 nan 8.310 nan 0.000 0.480 61 K N 1.079 121.383 120.400 -0.160 0.000 2.437 61 K HA 0.147 4.472 4.320 0.009 0.000 0.205 61 K C 1.709 178.237 176.600 -0.120 0.000 1.026 61 K CA -0.233 55.943 56.287 -0.185 0.000 1.153 61 K CB 0.252 32.532 32.500 -0.367 0.000 0.863 61 K HN 0.366 nan 8.250 nan 0.000 0.502 62 R N 0.080 120.533 120.500 -0.077 0.000 2.105 62 R HA -0.099 4.247 4.340 0.009 0.000 0.239 62 R C 1.922 178.208 176.300 -0.023 0.000 1.135 62 R CA 1.726 57.800 56.100 -0.043 0.000 0.967 62 R CB -0.880 29.406 30.300 -0.022 0.000 0.861 62 R HN 0.130 nan 8.270 nan 0.000 0.442 63 G N 2.435 111.222 108.800 -0.021 0.000 2.462 63 G HA2 -0.231 3.735 3.960 0.009 0.000 0.220 63 G HA3 -0.231 3.735 3.960 0.009 0.000 0.220 63 G C 1.521 176.420 174.900 -0.001 0.000 1.121 63 G CA 1.082 46.178 45.100 -0.006 0.000 0.758 63 G HN 0.620 nan 8.290 nan 0.000 0.559 64 I N -2.474 118.089 120.570 -0.012 0.000 4.018 64 I HA 0.503 4.678 4.170 0.009 0.000 0.337 64 I C -0.052 176.077 176.117 0.019 0.000 1.327 64 I CA -0.375 60.929 61.300 0.007 0.000 1.100 64 I CB 0.244 38.243 38.000 -0.001 0.000 1.025 64 I HN -0.138 nan 8.210 nan 0.000 0.396 65 L N 0.528 121.755 121.223 0.006 0.000 2.319 65 L HA 0.522 4.867 4.340 0.009 0.000 0.267 65 L C -0.124 176.751 176.870 0.010 0.000 1.011 65 L CA -0.833 54.020 54.840 0.021 0.000 0.818 65 L CB 1.973 44.048 42.059 0.027 0.000 1.316 65 L HN -0.096 nan 8.230 nan 0.000 0.432 66 T N 3.216 117.773 114.554 0.004 0.000 2.739 66 T HA 0.370 4.726 4.350 0.009 0.000 0.298 66 T C 0.061 174.760 174.700 -0.001 0.000 0.929 66 T CA -0.264 61.834 62.100 -0.003 0.000 1.014 66 T CB -0.194 68.663 68.868 -0.019 0.000 0.914 66 T HN 0.216 nan 8.240 nan 0.000 0.509 67 L N 4.373 125.598 121.223 0.003 0.000 2.305 67 L HA 0.412 4.757 4.340 0.009 0.000 0.281 67 L C 0.596 177.467 176.870 0.001 0.000 1.085 67 L CA -0.516 54.310 54.840 -0.023 0.000 0.813 67 L CB 0.581 42.621 42.059 -0.031 0.000 1.157 67 L HN 0.328 nan 8.230 nan 0.000 0.436 68 K N 3.973 124.340 120.400 -0.054 0.000 2.292 68 K HA 0.377 4.702 4.320 0.009 0.000 0.257 68 K C -1.306 175.245 176.600 -0.082 0.000 0.940 68 K CA -0.566 55.712 56.287 -0.015 0.000 0.811 68 K CB 2.067 34.544 32.500 -0.038 0.000 1.120 68 K HN 0.334 nan 8.250 nan 0.000 0.428 69 Y N 2.470 122.729 120.300 -0.067 0.000 2.593 69 Y HA 0.193 4.748 4.550 0.009 0.000 0.331 69 Y C -1.452 174.377 175.900 -0.118 0.000 0.986 69 Y CA -1.891 56.159 58.100 -0.084 0.000 1.262 69 Y CB 1.223 39.640 38.460 -0.071 0.000 1.098 69 Y HN 0.470 nan 8.280 nan 0.000 0.506 70 P HA -0.053 nan 4.420 nan 0.000 0.226 70 P C -0.264 176.919 177.300 -0.195 0.000 1.153 70 P CA 1.277 64.280 63.100 -0.161 0.000 0.777 70 P CB 0.435 31.985 31.700 -0.251 0.000 0.794 71 I N -0.021 120.476 120.570 -0.122 0.000 2.355 71 I HA 0.223 4.398 4.170 0.009 0.000 0.288 71 I C 0.589 176.676 176.117 -0.051 0.000 0.999 71 I CA -0.562 60.668 61.300 -0.117 0.000 1.163 71 I CB 1.537 39.470 38.000 -0.111 0.000 1.316 71 I HN -0.153 nan 8.210 nan 0.000 0.454 75 I N 2.532 123.103 120.570 0.000 0.000 2.354 75 I HA 0.457 4.632 4.170 0.009 0.000 0.292 75 I C 0.213 176.274 176.117 -0.094 0.000 0.989 75 I CA -1.383 59.914 61.300 -0.006 0.000 1.188 75 I CB 1.347 39.361 38.000 0.022 0.000 1.342 75 I HN -0.036 nan 8.210 nan 0.000 0.457 76 I N 5.842 126.311 120.570 -0.169 0.000 2.517 76 I HA -0.002 4.173 4.170 0.009 0.000 0.285 76 I C 1.426 177.247 176.117 -0.493 0.000 1.106 76 I CA 0.357 61.377 61.300 -0.466 0.000 1.402 76 I CB 0.621 38.100 38.000 -0.869 0.000 1.399 76 I HN 0.730 nan 8.210 nan 0.000 0.535 77 T N 0.522 114.817 114.554 -0.432 0.000 2.975 77 T HA 0.118 4.473 4.350 0.009 0.000 0.257 77 T C 0.480 175.008 174.700 -0.286 0.000 1.003 77 T CA -0.240 61.703 62.100 -0.261 0.000 0.932 77 T CB 0.055 68.855 68.868 -0.113 0.000 1.087 77 T HN 0.470 nan 8.240 nan 0.000 0.512 78 N N -0.105 118.338 118.700 -0.428 0.000 2.617 78 N HA 0.280 5.025 4.740 0.009 0.000 0.263 78 N C -0.531 174.781 175.510 -0.331 0.000 1.074 78 N CA -0.972 51.932 53.050 -0.244 0.000 0.841 78 N CB 0.627 39.027 38.487 -0.145 0.000 1.221 78 N HN 0.265 nan 8.380 nan 0.000 0.529 79 W N 1.609 122.915 121.300 0.010 0.000 2.418 79 W HA 0.038 4.707 4.660 0.016 0.000 0.292 79 W C 1.466 178.005 176.519 0.033 0.000 1.213 79 W CA 0.259 57.624 57.345 0.032 0.000 1.283 79 W CB 0.279 29.787 29.460 0.080 0.000 1.119 79 W HN 0.441 nan 8.180 nan 0.000 0.542 80 D N 0.271 120.798 120.400 0.211 0.000 2.097 80 D HA -0.173 4.472 4.640 0.009 0.000 0.195 80 D C 1.481 177.817 176.300 0.061 0.000 0.989 80 D CA 1.590 55.668 54.000 0.130 0.000 0.827 80 D CB -0.557 40.295 40.800 0.087 0.000 0.966 80 D HN 0.111 nan 8.370 nan 0.000 0.456 81 D N -0.251 120.145 120.400 -0.008 0.000 2.183 81 D HA -0.088 4.558 4.640 0.009 0.000 0.203 81 D C 1.953 178.180 176.300 -0.122 0.000 0.969 81 D CA 0.350 54.314 54.000 -0.060 0.000 0.842 81 D CB -0.161 40.589 40.800 -0.084 0.000 0.957 81 D HN 0.119 nan 8.370 nan 0.000 0.484 82 M N 0.885 120.360 119.600 -0.209 0.000 2.175 82 M HA -0.087 4.398 4.480 0.009 0.000 0.264 82 M C 1.644 177.772 176.300 -0.288 0.000 1.063 82 M CA 1.410 56.436 55.300 -0.457 0.000 1.119 82 M CB -0.071 32.091 32.600 -0.730 0.000 1.377 82 M HN -0.125 nan 8.290 nan 0.000 0.415 83 E N -0.358 119.909 120.200 0.112 0.000 2.085 83 E HA -0.233 4.122 4.350 0.009 0.000 0.194 83 E C 1.943 178.792 176.600 0.414 0.000 0.994 83 E CA 1.500 58.174 56.400 0.456 0.000 0.801 83 E CB -0.121 29.803 29.700 0.373 0.000 0.743 83 E HN 0.524 nan 8.360 nan 0.000 0.453 84 K N 0.357 120.869 120.400 0.187 0.000 2.057 84 K HA -0.118 4.207 4.320 0.009 0.000 0.207 84 K C 2.142 178.848 176.600 0.178 0.000 1.049 84 K CA 1.021 57.403 56.287 0.158 0.000 0.931 84 K CB -0.106 32.416 32.500 0.037 0.000 0.714 84 K HN 0.138 nan 8.250 nan 0.000 0.440 85 I N -0.218 120.381 120.570 0.047 0.000 2.179 85 I HA -0.282 3.893 4.170 0.009 0.000 0.242 85 I C 2.108 178.314 176.117 0.147 0.000 1.088 85 I CA 1.114 62.441 61.300 0.045 0.000 1.357 85 I CB -0.272 37.641 38.000 -0.145 0.000 1.051 85 I HN 0.326 nan 8.210 nan 0.000 0.409 86 W N 0.385 121.735 121.300 0.083 0.000 2.388 86 W HA -0.169 4.492 4.660 0.002 0.000 0.294 86 W C 2.679 179.064 176.519 -0.222 0.000 1.212 86 W CA 1.125 58.331 57.345 -0.231 0.000 1.271 86 W CB -1.292 28.032 29.460 -0.227 0.000 1.126 86 W HN 0.325 nan 8.180 nan 0.000 0.535 87 H N -0.891 118.429 119.070 0.415 0.000 2.353 87 H HA -0.188 4.372 4.556 0.007 0.000 0.300 87 H C 2.108 177.668 175.328 0.387 0.000 1.090 87 H CA 2.301 58.674 56.048 0.541 0.000 1.327 87 H CB -0.325 29.731 29.762 0.491 0.000 1.383 87 H HN 0.187 nan 8.280 nan 0.000 0.508 88 H N 0.007 119.252 119.070 0.293 0.000 2.353 88 H HA -0.090 4.471 4.556 0.007 0.000 0.300 88 H C 2.047 177.375 175.328 -0.001 0.000 1.090 88 H CA 2.383 58.503 56.048 0.120 0.000 1.327 88 H CB -0.044 29.716 29.762 -0.004 0.000 1.383 88 H HN 0.208 nan 8.280 nan 0.000 0.508 89 T N 0.205 114.763 114.554 0.006 0.000 2.684 89 T HA -0.149 4.206 4.350 0.009 0.000 0.267 89 T C 1.542 176.127 174.700 -0.191 0.000 1.036 89 T CA 1.660 63.702 62.100 -0.097 0.000 1.148 89 T CB -0.411 68.393 68.868 -0.107 0.000 0.863 89 T HN 0.199 nan 8.240 nan 0.000 0.436 90 F N -0.048 119.849 119.950 -0.089 0.000 2.098 90 F HA 0.105 4.636 4.527 0.006 0.000 0.294 90 F C 2.160 177.783 175.800 -0.295 0.000 1.107 90 F CA 0.510 58.358 58.000 -0.254 0.000 1.234 90 F CB -1.076 37.704 39.000 -0.367 0.000 1.002 90 F HN 0.188 nan 8.300 nan 0.000 0.472 91 Y N -0.243 120.036 120.300 -0.034 0.000 2.365 91 Y HA -0.061 4.494 4.550 0.008 0.000 0.293 91 Y C 2.103 177.950 175.900 -0.088 0.000 1.119 91 Y CA 0.985 59.044 58.100 -0.068 0.000 1.203 91 Y CB -0.256 38.135 38.460 -0.116 0.000 1.026 91 Y HN 0.012 nan 8.280 nan 0.000 0.549 92 N N -1.032 117.628 118.700 -0.067 0.000 2.545 92 N HA -0.043 4.702 4.740 0.009 0.000 0.190 92 N C 1.467 176.818 175.510 -0.265 0.000 1.043 92 N CA 0.720 53.644 53.050 -0.209 0.000 0.879 92 N CB 0.036 38.277 38.487 -0.411 0.000 1.210 92 N HN 0.301 nan 8.380 nan 0.000 0.437 93 E N 1.143 121.132 120.200 -0.353 0.000 2.030 93 E HA 0.114 4.469 4.350 0.009 0.000 0.189 93 E C 2.056 178.602 176.600 -0.089 0.000 0.974 93 E CA 0.475 56.738 56.400 -0.227 0.000 0.807 93 E CB -0.062 29.499 29.700 -0.231 0.000 0.771 93 E HN 0.244 nan 8.360 nan 0.000 0.451 94 L N 0.089 121.263 121.223 -0.081 0.000 2.341 94 L HA 0.114 4.459 4.340 0.009 0.000 0.214 94 L C 0.354 177.241 176.870 0.029 0.000 1.115 94 L CA 0.122 54.943 54.840 -0.032 0.000 0.820 94 L CB -0.202 41.751 42.059 -0.177 0.000 0.944 94 L HN 0.051 nan 8.230 nan 0.000 0.452 95 R N 0.384 120.867 120.500 -0.028 0.000 3.205 95 R HA -0.124 4.222 4.340 0.009 0.000 0.249 95 R C -0.789 175.497 176.300 -0.024 0.000 0.937 95 R CA 0.465 56.552 56.100 -0.021 0.000 0.641 95 R CB -2.077 28.232 30.300 0.015 0.000 1.114 95 R HN 0.326 nan 8.270 nan 0.000 0.451 96 V N -3.311 116.532 119.914 -0.119 0.000 2.914 96 V HA 0.912 5.037 4.120 0.009 0.000 0.314 96 V C 0.182 176.093 176.094 -0.305 0.000 1.084 96 V CA -0.695 61.528 62.300 -0.128 0.000 0.963 96 V CB 2.334 34.011 31.823 -0.243 0.000 1.025 96 V HN 0.272 nan 8.190 nan 0.000 0.432 97 A N 4.175 126.899 122.820 -0.161 0.000 2.310 97 A HA 0.699 5.024 4.320 0.009 0.000 0.300 97 A C -1.205 176.258 177.584 -0.201 0.000 1.269 97 A CA -1.447 50.443 52.037 -0.245 0.000 0.909 97 A CB 0.257 19.196 19.000 -0.101 0.000 1.144 97 A HN 0.820 nan 8.150 nan 0.000 0.540 98 P HA -0.197 nan 4.420 nan 0.000 0.220 98 P C 1.089 178.207 177.300 -0.303 0.000 1.148 98 P CA 1.196 63.922 63.100 -0.623 0.000 0.803 98 P CB 0.189 31.176 31.700 -1.187 0.000 0.782 99 E N 1.096 121.189 120.200 -0.179 0.000 2.401 99 E HA -0.188 4.167 4.350 0.009 0.000 0.199 99 E C 1.096 177.604 176.600 -0.154 0.000 1.023 99 E CA 1.079 57.406 56.400 -0.121 0.000 0.859 99 E CB -0.694 28.974 29.700 -0.054 0.000 0.780 99 E HN 0.389 nan 8.360 nan 0.000 0.523 100 E N -0.014 120.064 120.200 -0.203 0.000 2.479 100 E HA 0.066 4.421 4.350 0.009 0.000 0.193 100 E C -0.146 176.093 176.600 -0.601 0.000 1.049 100 E CA 0.113 56.287 56.400 -0.378 0.000 0.870 100 E CB 0.232 29.664 29.700 -0.447 0.000 0.944 100 E HN 0.348 nan 8.360 nan 0.000 0.492 101 H N 0.295 119.250 119.070 -0.191 0.000 2.744 101 H HA 0.259 4.820 4.556 0.008 0.000 0.339 101 H C -2.608 172.556 175.328 -0.274 0.000 1.004 101 H CA -2.421 53.515 56.048 -0.187 0.000 1.257 101 H CB 1.586 31.263 29.762 -0.142 0.000 1.552 101 H HN -0.092 nan 8.280 nan 0.000 0.522 102 P HA 0.011 nan 4.420 nan 0.000 0.266 102 P C -0.294 176.843 177.300 -0.272 0.000 1.195 102 P CA 0.308 63.043 63.100 -0.607 0.000 0.768 102 P CB 0.639 31.560 31.700 -1.298 0.000 0.838 103 T N 3.716 118.214 114.554 -0.094 0.000 2.840 103 T HA 0.389 4.744 4.350 0.009 0.000 0.287 103 T C -0.638 174.320 174.700 0.430 0.000 0.991 103 T CA -0.394 61.799 62.100 0.154 0.000 0.964 103 T CB 0.472 69.338 68.868 -0.002 0.000 0.954 103 T HN 0.142 nan 8.240 nan 0.000 0.438 104 L N 5.654 127.127 121.223 0.416 0.000 2.257 104 L HA 0.603 4.948 4.340 0.009 0.000 0.290 104 L C -1.112 175.851 176.870 0.155 0.000 1.044 104 L CA -0.219 54.806 54.840 0.308 0.000 0.810 104 L CB 0.032 42.160 42.059 0.115 0.000 1.193 104 L HN 0.575 nan 8.230 nan 0.000 0.425 105 L N 3.906 125.217 121.223 0.146 0.000 2.334 105 L HA 0.666 5.011 4.340 0.009 0.000 0.272 105 L C 0.488 177.428 176.870 0.117 0.000 1.020 105 L CA -0.703 54.201 54.840 0.107 0.000 0.812 105 L CB 2.001 44.102 42.059 0.069 0.000 1.264 105 L HN 0.716 nan 8.230 nan 0.000 0.439 106 T N -1.332 113.296 114.554 0.122 0.000 2.945 106 T HA 0.667 5.022 4.350 0.009 0.000 0.286 106 T C -0.637 174.130 174.700 0.111 0.000 1.025 106 T CA -0.711 61.446 62.100 0.095 0.000 1.039 106 T CB 1.999 70.910 68.868 0.072 0.000 1.068 106 T HN 0.770 nan 8.240 nan 0.000 0.497 107 E N 0.450 120.695 120.200 0.075 0.000 2.408 107 E HA 0.646 5.001 4.350 0.009 0.000 0.275 107 E C -0.908 175.711 176.600 0.030 0.000 0.935 107 E CA -1.619 54.827 56.400 0.076 0.000 0.775 107 E CB 1.645 31.397 29.700 0.087 0.000 1.277 107 E HN 0.862 nan 8.360 nan 0.000 0.455 108 A N 1.792 124.628 122.820 0.026 0.000 2.332 108 A HA 0.478 4.803 4.320 0.009 0.000 0.258 108 A C -2.271 175.255 177.584 -0.098 0.000 1.087 108 A CA -1.266 50.756 52.037 -0.025 0.000 0.802 108 A CB -0.377 18.636 19.000 0.020 0.000 1.042 108 A HN 0.479 nan 8.150 nan 0.000 0.489 109 P HA 0.243 nan 4.420 nan 0.000 0.266 109 P C 0.112 177.278 177.300 -0.225 0.000 1.195 109 P CA 0.326 63.244 63.100 -0.304 0.000 0.768 109 P CB 0.182 31.514 31.700 -0.614 0.000 0.838 110 L N -1.567 119.600 121.223 -0.094 0.000 4.429 110 L HA -0.281 4.065 4.340 0.009 0.000 0.422 110 L C 0.557 177.440 176.870 0.023 0.000 1.149 110 L CA -0.062 54.767 54.840 -0.019 0.000 0.972 110 L CB -2.080 39.973 42.059 -0.009 0.000 2.059 110 L HN 0.488 nan 8.230 nan 0.000 0.870 111 N N 1.998 120.715 118.700 0.028 0.000 2.359 111 N HA 0.125 4.871 4.740 0.009 0.000 0.261 111 N C -2.055 173.514 175.510 0.098 0.000 1.267 111 N CA -0.671 52.424 53.050 0.075 0.000 0.864 111 N CB 0.579 39.119 38.487 0.089 0.000 1.063 111 N HN 0.014 nan 8.380 nan 0.000 0.474 112 P HA 0.025 nan 4.420 nan 0.000 0.267 112 P C 0.488 177.864 177.300 0.127 0.000 1.200 112 P CA -0.078 63.090 63.100 0.112 0.000 0.772 112 P CB 0.592 32.362 31.700 0.116 0.000 0.855 113 K N 2.093 122.559 120.400 0.110 0.000 2.059 113 K HA -0.239 4.086 4.320 0.009 0.000 0.212 113 K C 1.927 178.587 176.600 0.101 0.000 1.050 113 K CA 2.190 58.545 56.287 0.113 0.000 0.927 113 K CB -0.645 31.897 32.500 0.070 0.000 0.714 113 K HN 0.492 nan 8.250 nan 0.000 0.447 114 A N 1.473 124.343 122.820 0.084 0.000 1.972 114 A HA -0.184 4.141 4.320 0.009 0.000 0.219 114 A C 1.689 179.321 177.584 0.081 0.000 1.169 114 A CA 1.786 53.861 52.037 0.062 0.000 0.635 114 A CB -0.508 18.523 19.000 0.051 0.000 0.810 114 A HN 0.291 nan 8.150 nan 0.000 0.446 115 N N -0.092 118.719 118.700 0.185 0.000 2.142 115 N HA -0.102 4.643 4.740 0.009 0.000 0.186 115 N C 1.798 177.478 175.510 0.283 0.000 1.023 115 N CA 1.426 54.685 53.050 0.347 0.000 0.852 115 N CB -0.324 38.429 38.487 0.443 0.000 0.998 115 N HN 0.531 nan 8.380 nan 0.000 0.424 116 R N 0.875 121.500 120.500 0.208 0.000 2.081 116 R HA -0.047 4.298 4.340 0.009 0.000 0.235 116 R C 1.766 178.153 176.300 0.145 0.000 1.131 116 R CA 1.095 57.305 56.100 0.182 0.000 0.960 116 R CB -0.304 30.085 30.300 0.149 0.000 0.856 116 R HN 0.448 nan 8.270 nan 0.000 0.436 117 E N 0.728 120.991 120.200 0.105 0.000 2.077 117 E HA -0.203 4.153 4.350 0.009 0.000 0.193 117 E C 1.941 178.557 176.600 0.027 0.000 0.989 117 E CA 1.022 57.473 56.400 0.084 0.000 0.800 117 E CB 0.027 29.758 29.700 0.051 0.000 0.746 117 E HN 0.032 nan 8.360 nan 0.000 0.452 118 K N 0.930 121.257 120.400 -0.122 0.000 2.097 118 K HA -0.060 4.265 4.320 0.009 0.000 0.205 118 K C 1.940 178.435 176.600 -0.176 0.000 1.050 118 K CA 1.088 57.157 56.287 -0.364 0.000 0.938 118 K CB -0.087 31.782 32.500 -1.053 0.000 0.718 118 K HN 0.034 nan 8.250 nan 0.000 0.442 119 M N -0.317 119.319 119.600 0.061 0.000 2.080 119 M HA -0.198 4.287 4.480 0.009 0.000 0.260 119 M C 1.901 178.261 176.300 0.100 0.000 1.068 119 M CA 2.196 57.670 55.300 0.290 0.000 1.109 119 M CB -0.502 32.316 32.600 0.363 0.000 1.342 119 M HN 0.130 nan 8.290 nan 0.000 0.405 120 T N -0.416 114.205 114.554 0.111 0.000 2.737 120 T HA -0.217 4.138 4.350 0.009 0.000 0.265 120 T C 1.717 176.491 174.700 0.123 0.000 1.038 120 T CA 1.443 63.624 62.100 0.135 0.000 1.144 120 T CB -0.315 68.714 68.868 0.268 0.000 0.866 120 T HN 0.456 nan 8.240 nan 0.000 0.434 121 Q N 0.285 120.187 119.800 0.170 0.000 2.061 121 Q HA -0.118 4.228 4.340 0.009 0.000 0.204 121 Q C 2.304 178.340 176.000 0.059 0.000 0.984 121 Q CA 1.524 57.424 55.803 0.162 0.000 0.846 121 Q CB -0.314 28.516 28.738 0.155 0.000 0.902 121 Q HN 0.532 nan 8.270 nan 0.000 0.421 122 I N 0.077 120.692 120.570 0.074 0.000 2.179 122 I HA -0.304 3.871 4.170 0.009 0.000 0.242 122 I C 2.417 178.591 176.117 0.095 0.000 1.088 122 I CA 0.767 62.138 61.300 0.118 0.000 1.357 122 I CB -0.220 37.974 38.000 0.324 0.000 1.051 122 I HN 0.350 nan 8.210 nan 0.000 0.409 123 M N -0.227 119.375 119.600 0.003 0.000 2.080 123 M HA -0.210 4.275 4.480 0.009 0.000 0.260 123 M C 2.396 178.555 176.300 -0.234 0.000 1.068 123 M CA 2.113 57.344 55.300 -0.114 0.000 1.109 123 M CB -1.124 31.242 32.600 -0.390 0.000 1.342 123 M HN 0.145 nan 8.290 nan 0.000 0.405 124 F N 0.383 120.188 119.950 -0.241 0.000 2.234 124 F HA -0.078 4.450 4.527 0.002 0.000 0.296 124 F C 2.413 178.081 175.800 -0.220 0.000 1.089 124 F CA 1.036 58.820 58.000 -0.360 0.000 1.343 124 F CB -0.404 38.040 39.000 -0.927 0.000 1.040 124 F HN 0.279 nan 8.300 nan 0.000 0.498 125 E N -1.172 119.033 120.200 0.008 0.000 2.127 125 E HA -0.033 4.322 4.350 0.009 0.000 0.191 125 E C 1.955 178.543 176.600 -0.021 0.000 0.964 125 E CA 1.289 57.709 56.400 0.033 0.000 0.832 125 E CB -0.118 29.625 29.700 0.072 0.000 0.790 125 E HN 0.228 nan 8.360 nan 0.000 0.465 126 T N 0.393 114.888 114.554 -0.097 0.000 2.901 126 T HA 0.016 4.371 4.350 0.009 0.000 0.252 126 T C 1.187 175.686 174.700 -0.334 0.000 1.035 126 T CA 0.691 62.629 62.100 -0.270 0.000 1.142 126 T CB -0.087 68.502 68.868 -0.464 0.000 0.869 126 T HN 0.019 nan 8.240 nan 0.000 0.442 127 F N 1.265 121.248 119.950 0.055 0.000 2.776 127 F HA 0.354 4.897 4.527 0.027 0.000 0.300 127 F C 1.121 176.870 175.800 -0.085 0.000 1.116 127 F CA -0.637 57.364 58.000 0.002 0.000 1.375 127 F CB -0.756 38.217 39.000 -0.044 0.000 1.109 127 F HN 0.062 nan 8.300 nan 0.000 0.585 128 N N 0.934 119.667 118.700 0.056 0.000 2.714 128 N HA -0.193 4.552 4.740 0.009 0.000 0.252 128 N C -0.311 175.187 175.510 -0.019 0.000 1.014 128 N CA 0.568 53.640 53.050 0.035 0.000 0.735 128 N CB -1.173 37.338 38.487 0.041 0.000 0.924 128 N HN 0.154 nan 8.380 nan 0.000 0.540 129 V N -1.826 118.019 119.914 -0.114 0.000 2.843 129 V HA 0.314 4.439 4.120 0.009 0.000 0.305 129 V C -0.693 175.350 176.094 -0.085 0.000 1.065 129 V CA -0.406 61.769 62.300 -0.208 0.000 1.116 129 V CB 1.001 32.597 31.823 -0.379 0.000 0.968 129 V HN 0.155 nan 8.190 nan 0.000 0.487 130 P HA 0.230 nan 4.420 nan 0.000 0.225 130 P C 0.284 177.618 177.300 0.057 0.000 1.156 130 P CA 1.469 64.556 63.100 -0.021 0.000 0.787 130 P CB 0.380 32.004 31.700 -0.126 0.000 0.802 131 A N -0.655 122.121 122.820 -0.074 0.000 2.599 131 A HA 0.723 5.048 4.320 0.009 0.000 0.294 131 A C -1.126 176.385 177.584 -0.122 0.000 1.055 131 A CA -0.588 51.439 52.037 -0.016 0.000 0.683 131 A CB 0.918 19.718 19.000 -0.333 0.000 1.278 131 A HN 0.067 nan 8.150 nan 0.000 0.412 132 M N 0.023 119.766 119.600 0.237 0.000 2.721 132 M HA 0.889 5.374 4.480 0.009 0.000 0.271 132 M C -1.229 175.457 176.300 0.645 0.000 1.259 132 M CA -0.581 54.932 55.300 0.354 0.000 0.835 132 M CB 1.405 33.922 32.600 -0.140 0.000 1.689 132 M HN 1.152 nan 8.290 nan 0.000 0.470 133 Y N -0.299 120.236 120.300 0.393 0.000 2.581 133 Y HA 0.810 5.365 4.550 0.009 0.000 0.337 133 Y C -2.104 173.891 175.900 0.158 0.000 1.108 133 Y CA -0.957 57.273 58.100 0.216 0.000 1.033 133 Y CB 2.141 40.655 38.460 0.089 0.000 1.318 133 Y HN 0.747 nan 8.280 nan 0.000 0.459 134 V N 4.447 124.155 119.914 -0.343 0.000 2.407 134 V HA 0.848 4.973 4.120 0.009 0.000 0.291 134 V C -0.490 175.501 176.094 -0.172 0.000 1.018 134 V CA -0.465 61.758 62.300 -0.130 0.000 0.842 134 V CB 1.030 32.806 31.823 -0.079 0.000 0.996 134 V HN 0.883 nan 8.190 nan 0.000 0.426 135 A N 5.360 128.240 122.820 0.100 0.000 2.337 135 A HA 0.860 5.186 4.320 0.009 0.000 0.329 135 A C -0.421 177.190 177.584 0.044 0.000 1.146 135 A CA -0.711 51.414 52.037 0.147 0.000 0.800 135 A CB 0.773 19.895 19.000 0.203 0.000 1.220 135 A HN 0.798 nan 8.150 nan 0.000 0.472 136 I N 2.184 122.757 120.570 0.006 0.000 2.618 136 I HA -0.059 4.116 4.170 0.009 0.000 0.284 136 I C 1.479 177.563 176.117 -0.055 0.000 1.146 136 I CA 0.193 61.475 61.300 -0.030 0.000 1.425 136 I CB 0.860 38.831 38.000 -0.048 0.000 1.383 136 I HN 0.902 nan 8.210 nan 0.000 0.562 137 Q N 4.701 124.478 119.800 -0.037 0.000 2.077 137 Q HA -0.254 4.091 4.340 0.009 0.000 0.206 137 Q C 2.267 178.229 176.000 -0.064 0.000 0.989 137 Q CA 2.232 58.015 55.803 -0.033 0.000 0.853 137 Q CB -0.192 28.544 28.738 -0.005 0.000 0.907 137 Q HN 0.910 nan 8.270 nan 0.000 0.418 138 A N 0.109 122.886 122.820 -0.073 0.000 1.972 138 A HA -0.146 4.179 4.320 0.009 0.000 0.219 138 A C 2.312 179.805 177.584 -0.152 0.000 1.169 138 A CA 1.366 53.352 52.037 -0.084 0.000 0.635 138 A CB -0.634 18.325 19.000 -0.068 0.000 0.810 138 A HN 0.234 nan 8.150 nan 0.000 0.446 139 V N 0.150 119.936 119.914 -0.213 0.000 2.343 139 V HA -0.252 3.873 4.120 0.009 0.000 0.247 139 V C 2.526 178.281 176.094 -0.566 0.000 1.051 139 V CA 1.878 63.932 62.300 -0.410 0.000 1.036 139 V CB -0.761 30.816 31.823 -0.410 0.000 0.654 139 V HN 0.584 nan 8.190 nan 0.000 0.451 140 L N -0.304 120.725 121.223 -0.323 0.000 2.083 140 L HA -0.151 4.194 4.340 0.009 0.000 0.209 140 L C 2.609 179.407 176.870 -0.120 0.000 1.083 140 L CA 1.590 56.309 54.840 -0.202 0.000 0.752 140 L CB -0.677 41.317 42.059 -0.108 0.000 0.899 140 L HN 0.289 nan 8.230 nan 0.000 0.433 141 S N 0.034 115.675 115.700 -0.099 0.000 2.399 141 S HA -0.156 4.319 4.470 0.009 0.000 0.231 141 S C 1.852 176.427 174.600 -0.041 0.000 1.022 141 S CA 1.072 59.248 58.200 -0.041 0.000 0.983 141 S CB -0.247 62.936 63.200 -0.027 0.000 0.803 141 S HN 0.234 nan 8.310 nan 0.000 0.480 142 L N 0.714 121.872 121.223 -0.109 0.000 2.017 142 L HA -0.085 4.261 4.340 0.009 0.000 0.208 142 L C 1.945 178.834 176.870 0.031 0.000 1.073 142 L CA 1.799 56.595 54.840 -0.072 0.000 0.745 142 L CB -0.751 41.220 42.059 -0.147 0.000 0.894 142 L HN 0.228 nan 8.230 nan 0.000 0.432 143 Y N -0.011 120.252 120.300 -0.062 0.000 2.165 143 Y HA -0.173 4.382 4.550 0.008 0.000 0.286 143 Y C 2.633 178.496 175.900 -0.062 0.000 1.155 143 Y CA 0.705 58.758 58.100 -0.079 0.000 1.164 143 Y CB -1.603 36.784 38.460 -0.122 0.000 0.978 143 Y HN 0.310 nan 8.280 nan 0.000 0.513 144 A N -0.228 122.660 122.820 0.114 0.000 1.978 144 A HA -0.194 4.131 4.320 0.009 0.000 0.220 144 A C 2.395 180.012 177.584 0.056 0.000 1.170 144 A CA 2.030 54.104 52.037 0.063 0.000 0.636 144 A CB -0.996 18.037 19.000 0.055 0.000 0.810 144 A HN 0.468 nan 8.150 nan 0.000 0.448 145 S N -1.911 113.824 115.700 0.057 0.000 2.607 145 S HA 0.354 4.829 4.470 0.009 0.000 0.224 145 S C 1.357 175.985 174.600 0.047 0.000 0.969 145 S CA 1.131 59.360 58.200 0.049 0.000 0.927 145 S CB -0.315 62.911 63.200 0.044 0.000 0.772 145 S HN 1.952 nan 8.310 nan 0.000 0.533 146 G N 0.580 109.411 108.800 0.053 0.000 2.159 146 G HA2 -0.197 3.768 3.960 0.009 0.000 0.227 146 G HA3 -0.197 3.768 3.960 0.009 0.000 0.227 146 G C 0.006 174.933 174.900 0.045 0.000 0.986 146 G CA -0.187 44.934 45.100 0.036 0.000 0.651 146 G HN 0.624 nan 8.290 nan 0.000 0.523 147 R N -0.704 119.844 120.500 0.081 0.000 2.803 147 R HA 0.691 5.036 4.340 0.009 0.000 0.276 147 R C 1.257 177.646 176.300 0.148 0.000 0.978 147 R CA -0.095 56.056 56.100 0.084 0.000 0.939 147 R CB 1.340 31.680 30.300 0.067 0.000 1.179 147 R HN 0.254 nan 8.270 nan 0.000 0.472 148 T N -3.549 111.073 114.554 0.114 0.000 2.985 148 T HA 0.147 4.503 4.350 0.009 0.000 0.254 148 T C 0.460 175.212 174.700 0.086 0.000 1.021 148 T CA 0.101 62.291 62.100 0.149 0.000 0.957 148 T CB 0.547 69.466 68.868 0.085 0.000 1.047 148 T HN 0.380 nan 8.240 nan 0.000 0.511 149 T N 1.068 115.670 114.554 0.079 0.000 2.848 149 T HA 0.734 5.089 4.350 0.009 0.000 0.285 149 T C -0.196 174.551 174.700 0.078 0.000 0.995 149 T CA -0.170 61.991 62.100 0.102 0.000 0.970 149 T CB 1.621 70.582 68.868 0.155 0.000 0.976 149 T HN 0.716 nan 8.240 nan 0.000 0.441 150 G N 1.552 110.391 108.800 0.064 0.000 2.315 150 G HA2 0.474 4.439 3.960 0.009 0.000 0.294 150 G HA3 0.474 4.439 3.960 0.009 0.000 0.294 150 G C -2.182 172.726 174.900 0.013 0.000 1.300 150 G CA -0.767 44.356 45.100 0.038 0.000 0.843 150 G HN 0.826 nan 8.290 nan 0.000 0.527 151 I N 0.168 120.739 120.570 0.000 0.000 2.509 151 I HA 0.702 4.878 4.170 0.009 0.000 0.293 151 I C -0.832 175.283 176.117 -0.004 0.000 1.020 151 I CA -1.136 60.155 61.300 -0.014 0.000 1.088 151 I CB 1.928 39.903 38.000 -0.042 0.000 1.267 151 I HN 0.346 nan 8.210 nan 0.000 0.430 152 V N 7.743 127.651 119.914 -0.010 0.000 2.417 152 V HA 0.324 4.450 4.120 0.009 0.000 0.291 152 V C -0.359 175.739 176.094 0.006 0.000 1.024 152 V CA -0.685 61.612 62.300 -0.004 0.000 0.861 152 V CB 1.603 33.412 31.823 -0.024 0.000 0.985 152 V HN 0.523 nan 8.190 nan 0.000 0.436 153 L N 4.687 125.918 121.223 0.014 0.000 2.268 153 L HA 0.560 4.905 4.340 0.009 0.000 0.289 153 L C -0.432 176.446 176.870 0.012 0.000 1.064 153 L CA 0.345 55.193 54.840 0.013 0.000 0.824 153 L CB 0.789 42.854 42.059 0.011 0.000 1.202 153 L HN 0.636 nan 8.230 nan 0.000 0.433 154 D N 2.909 123.323 120.400 0.023 0.000 2.349 154 D HA 0.369 5.014 4.640 0.009 0.000 0.232 154 D C -1.245 175.062 176.300 0.012 0.000 1.071 154 D CA 0.094 54.107 54.000 0.021 0.000 0.832 154 D CB 1.450 42.273 40.800 0.039 0.000 1.086 154 D HN 0.417 nan 8.370 nan 0.000 0.504 155 S N 2.500 118.195 115.700 -0.010 0.000 2.707 155 S HA 0.740 5.215 4.470 0.009 0.000 0.303 155 S C 0.126 174.708 174.600 -0.029 0.000 1.132 155 S CA -0.448 57.736 58.200 -0.027 0.000 1.046 155 S CB 0.764 63.946 63.200 -0.031 0.000 1.004 155 S HN 0.505 nan 8.310 nan 0.000 0.483 156 G N 2.822 111.602 108.800 -0.034 0.000 3.194 156 G HA2 0.275 4.240 3.960 0.009 0.000 0.160 156 G HA3 0.275 4.240 3.960 0.009 0.000 0.160 156 G C 0.170 175.045 174.900 -0.043 0.000 1.267 156 G CA -0.087 44.989 45.100 -0.041 0.000 0.962 156 G HN 0.607 nan 8.290 nan 0.000 0.612 157 D N -1.451 118.922 120.400 -0.044 0.000 2.201 157 D HA 0.128 4.773 4.640 0.009 0.000 0.209 157 D C 2.214 178.479 176.300 -0.057 0.000 0.961 157 D CA 1.473 55.445 54.000 -0.046 0.000 0.861 157 D CB 0.049 40.825 40.800 -0.041 0.000 0.997 157 D HN 0.365 nan 8.370 nan 0.000 0.486 158 G N -0.730 108.036 108.800 -0.057 0.000 2.781 158 G HA2 0.309 4.275 3.960 0.009 0.000 0.208 158 G HA3 0.309 4.275 3.960 0.009 0.000 0.208 158 G C -0.179 174.676 174.900 -0.074 0.000 1.099 158 G CA 0.079 45.138 45.100 -0.068 0.000 0.776 158 G HN 0.198 nan 8.290 nan 0.000 0.532 159 V N 0.263 120.133 119.914 -0.073 0.000 3.012 159 V HA 0.686 4.811 4.120 0.009 0.000 0.307 159 V C -1.399 174.602 176.094 -0.154 0.000 1.166 159 V CA -0.426 61.797 62.300 -0.129 0.000 0.974 159 V CB 2.500 34.266 31.823 -0.096 0.000 1.040 159 V HN 0.037 nan 8.190 nan 0.000 0.428 160 T N 4.412 118.808 114.554 -0.264 0.000 2.812 160 T HA 0.690 5.046 4.350 0.009 0.000 0.282 160 T C -1.201 173.284 174.700 -0.359 0.000 0.990 160 T CA -0.233 61.739 62.100 -0.213 0.000 0.960 160 T CB 0.911 69.682 68.868 -0.162 0.000 0.948 160 T HN 0.799 nan 8.240 nan 0.000 0.438 161 H N 1.255 120.297 119.070 -0.047 0.000 2.747 161 H HA 0.492 5.053 4.556 0.009 0.000 0.371 161 H C -0.236 175.065 175.328 -0.045 0.000 1.161 161 H CA -0.915 55.106 56.048 -0.044 0.000 1.167 161 H CB 1.424 31.166 29.762 -0.034 0.000 1.732 161 H HN 0.369 nan 8.280 nan 0.000 0.544 162 N N 1.306 120.065 118.700 0.098 0.000 2.392 162 N HA 0.298 5.043 4.740 0.009 0.000 0.283 162 N C -1.326 174.200 175.510 0.028 0.000 1.003 162 N CA -0.344 52.728 53.050 0.037 0.000 0.892 162 N CB 2.434 40.920 38.487 -0.001 0.000 1.193 162 N HN 0.144 nan 8.380 nan 0.000 0.487 163 V N 4.373 124.290 119.914 0.005 0.000 2.357 163 V HA 0.335 4.460 4.120 0.009 0.000 0.281 163 V C -2.256 173.826 176.094 -0.019 0.000 1.015 163 V CA -1.573 60.717 62.300 -0.017 0.000 0.827 163 V CB 1.703 33.502 31.823 -0.040 0.000 1.018 163 V HN 0.509 nan 8.190 nan 0.000 0.432 164 P HA 0.577 nan 4.420 nan 0.000 0.284 164 P C -0.839 176.480 177.300 0.030 0.000 1.253 164 P CA -0.299 62.798 63.100 -0.005 0.000 0.800 164 P CB 1.625 33.313 31.700 -0.020 0.000 0.961 165 I N 2.668 123.268 120.570 0.052 0.000 2.534 165 I HA 0.277 4.452 4.170 0.009 0.000 0.288 165 I C -1.074 175.152 176.117 0.182 0.000 1.077 165 I CA -0.908 60.441 61.300 0.083 0.000 1.051 165 I CB 2.164 40.158 38.000 -0.011 0.000 1.234 165 I HN 0.257 nan 8.210 nan 0.000 0.425 166 Y N 6.056 126.411 120.300 0.091 0.000 2.345 166 Y HA 0.351 4.906 4.550 0.009 0.000 0.331 166 Y C 0.389 176.404 175.900 0.193 0.000 0.959 166 Y CA -1.007 57.162 58.100 0.116 0.000 1.204 166 Y CB 0.672 39.198 38.460 0.111 0.000 1.135 166 Y HN 0.632 nan 8.280 nan 0.000 0.477 167 E N 4.402 124.525 120.200 -0.128 0.000 2.360 167 E HA -0.248 4.107 4.350 0.009 0.000 0.238 167 E C 1.105 177.687 176.600 -0.030 0.000 1.186 167 E CA 1.373 57.692 56.400 -0.135 0.000 0.719 167 E CB -1.506 27.991 29.700 -0.339 0.000 1.236 167 E HN 1.272 nan 8.360 nan 0.000 0.386 168 G N -1.166 107.604 108.800 -0.051 0.000 2.176 168 G HA2 -0.354 3.611 3.960 0.009 0.000 0.253 168 G HA3 -0.354 3.611 3.960 0.009 0.000 0.253 168 G C -0.180 174.424 174.900 -0.494 0.000 0.979 168 G CA 0.324 45.298 45.100 -0.209 0.000 0.641 168 G HN 0.249 nan 8.290 nan 0.000 0.530 169 Y N 1.464 121.770 120.300 0.009 0.000 2.342 169 Y HA 0.675 5.229 4.550 0.008 0.000 0.338 169 Y C 0.861 176.812 175.900 0.084 0.000 0.965 169 Y CA -0.458 57.677 58.100 0.059 0.000 1.159 169 Y CB 1.333 39.863 38.460 0.117 0.000 1.157 169 Y HN 0.467 nan 8.280 nan 0.000 0.486 170 A N 4.236 127.138 122.820 0.136 0.000 2.483 170 A HA 0.365 4.690 4.320 0.009 0.000 0.238 170 A C -0.322 177.359 177.584 0.162 0.000 1.070 170 A CA -0.220 51.880 52.037 0.104 0.000 0.770 170 A CB 0.111 19.136 19.000 0.041 0.000 1.008 170 A HN 0.860 nan 8.150 nan 0.000 0.497 171 L N 4.140 125.433 121.223 0.116 0.000 2.371 171 L HA 0.261 4.607 4.340 0.009 0.000 0.262 171 L C -1.383 175.541 176.870 0.090 0.000 1.054 171 L CA -1.589 53.324 54.840 0.120 0.000 0.924 171 L CB 1.375 43.499 42.059 0.109 0.000 1.295 171 L HN 0.620 nan 8.230 nan 0.000 0.441 172 P HA -0.254 nan 4.420 nan 0.000 0.216 172 P C 1.338 178.677 177.300 0.065 0.000 1.150 172 P CA 1.524 64.660 63.100 0.059 0.000 0.843 172 P CB 0.192 31.928 31.700 0.060 0.000 0.787 173 H N 0.998 120.071 119.070 0.006 0.000 2.431 173 H HA -0.092 4.469 4.556 0.008 0.000 0.297 173 H C 1.534 176.855 175.328 -0.011 0.000 1.115 173 H CA 2.343 58.388 56.048 -0.004 0.000 1.277 173 H CB -0.518 29.238 29.762 -0.010 0.000 1.372 173 H HN 0.124 nan 8.280 nan 0.000 0.516 174 A N 0.025 122.796 122.820 -0.080 0.000 2.390 174 A HA 0.269 4.594 4.320 0.009 0.000 0.232 174 A C 0.586 178.113 177.584 -0.094 0.000 1.233 174 A CA -0.421 51.528 52.037 -0.146 0.000 0.907 174 A CB -0.041 18.943 19.000 -0.027 0.000 0.967 174 A HN 0.310 nan 8.150 nan 0.000 0.512 175 I N 1.906 122.442 120.570 -0.056 0.000 2.618 175 I HA 0.094 4.269 4.170 0.009 0.000 0.284 175 I C -0.039 176.072 176.117 -0.010 0.000 1.146 175 I CA 0.416 61.703 61.300 -0.022 0.000 1.425 175 I CB 0.691 38.678 38.000 -0.022 0.000 1.383 175 I HN 0.225 nan 8.210 nan 0.000 0.562 176 M N 6.642 126.254 119.600 0.020 0.000 2.598 176 M HA 0.496 4.982 4.480 0.009 0.000 0.317 176 M C -0.456 175.876 176.300 0.054 0.000 1.179 176 M CA -0.566 54.739 55.300 0.008 0.000 0.936 176 M CB 2.032 34.611 32.600 -0.034 0.000 1.713 176 M HN 0.519 nan 8.290 nan 0.000 0.460 177 R N 1.773 122.264 120.500 -0.015 0.000 2.621 177 R HA 0.693 5.038 4.340 0.009 0.000 0.292 177 R C -1.880 174.333 176.300 -0.145 0.000 0.969 177 R CA -0.755 55.266 56.100 -0.132 0.000 0.887 177 R CB 1.908 32.133 30.300 -0.125 0.000 1.180 177 R HN 0.586 nan 8.270 nan 0.000 0.450 178 L N 3.241 124.350 121.223 -0.190 0.000 2.307 178 L HA 0.346 4.691 4.340 0.009 0.000 0.284 178 L C -0.316 176.452 176.870 -0.170 0.000 1.023 178 L CA -0.039 54.705 54.840 -0.160 0.000 0.810 178 L CB 1.635 43.598 42.059 -0.160 0.000 1.231 178 L HN 0.662 nan 8.230 nan 0.000 0.423 179 D N 4.242 124.561 120.400 -0.135 0.000 2.870 179 D HA 0.315 4.961 4.640 0.009 0.000 0.241 179 D C -0.893 175.338 176.300 -0.114 0.000 1.234 179 D CA 0.232 54.159 54.000 -0.121 0.000 0.844 179 D CB -0.588 40.156 40.800 -0.093 0.000 1.051 179 D HN 0.477 nan 8.370 nan 0.000 0.469 180 L N -3.149 117.998 121.223 -0.126 0.000 2.582 180 L HA 0.934 5.279 4.340 0.009 0.000 0.257 180 L C -1.074 175.732 176.870 -0.108 0.000 0.974 180 L CA -1.050 53.724 54.840 -0.110 0.000 0.851 180 L CB 1.357 43.349 42.059 -0.112 0.000 1.424 180 L HN -0.203 nan 8.230 nan 0.000 0.412 181 A N 0.939 123.710 122.820 -0.082 0.000 3.742 181 A HA 0.814 5.139 4.320 0.009 0.000 0.282 181 A C 0.861 178.428 177.584 -0.028 0.000 1.117 181 A CA -0.010 51.989 52.037 -0.062 0.000 0.624 181 A CB -0.114 18.844 19.000 -0.071 0.000 1.548 181 A HN 1.274 nan 8.150 nan 0.000 0.723 182 G N -0.483 108.308 108.800 -0.015 0.000 2.418 182 G HA2 -0.140 3.825 3.960 0.009 0.000 0.217 182 G HA3 -0.140 3.825 3.960 0.009 0.000 0.217 182 G C 1.446 176.344 174.900 -0.003 0.000 1.158 182 G CA 1.250 46.357 45.100 0.011 0.000 0.771 182 G HN 0.627 nan 8.290 nan 0.000 0.545 183 R N 0.264 120.744 120.500 -0.034 0.000 2.081 183 R HA -0.087 4.258 4.340 0.009 0.000 0.235 183 R C 2.031 178.313 176.300 -0.029 0.000 1.131 183 R CA 1.555 57.628 56.100 -0.046 0.000 0.960 183 R CB -0.228 30.022 30.300 -0.083 0.000 0.856 183 R HN 0.234 nan 8.270 nan 0.000 0.436 184 D N 0.571 120.953 120.400 -0.029 0.000 2.144 184 D HA -0.159 4.486 4.640 0.009 0.000 0.199 184 D C 1.970 178.290 176.300 0.034 0.000 0.984 184 D CA 0.996 54.988 54.000 -0.013 0.000 0.834 184 D CB -0.096 40.680 40.800 -0.041 0.000 0.955 184 D HN 0.282 nan 8.370 nan 0.000 0.465 185 L N 0.554 121.802 121.223 0.042 0.000 2.093 185 L HA -0.115 4.230 4.340 0.009 0.000 0.208 185 L C 2.511 179.434 176.870 0.088 0.000 1.085 185 L CA 0.992 55.891 54.840 0.097 0.000 0.755 185 L CB -0.723 41.401 42.059 0.107 0.000 0.904 185 L HN -0.011 nan 8.230 nan 0.000 0.435 186 T N -0.663 113.911 114.554 0.034 0.000 2.720 186 T HA -0.194 4.162 4.350 0.009 0.000 0.268 186 T C 1.440 176.118 174.700 -0.036 0.000 1.037 186 T CA 1.670 63.757 62.100 -0.022 0.000 1.144 186 T CB -0.249 68.593 68.868 -0.044 0.000 0.864 186 T HN 0.305 nan 8.240 nan 0.000 0.444 187 D N -0.130 120.271 120.400 0.002 0.000 2.117 187 D HA -0.062 4.583 4.640 0.009 0.000 0.197 187 D C 1.694 178.032 176.300 0.063 0.000 0.987 187 D CA 0.838 54.846 54.000 0.013 0.000 0.829 187 D CB -0.388 40.426 40.800 0.024 0.000 0.961 187 D HN 0.400 nan 8.370 nan 0.000 0.460 188 Y N 1.065 121.341 120.300 -0.039 0.000 2.200 188 Y HA -0.102 4.454 4.550 0.009 0.000 0.290 188 Y C 2.048 177.924 175.900 -0.039 0.000 1.137 188 Y CA 0.711 58.795 58.100 -0.026 0.000 1.163 188 Y CB -0.494 37.961 38.460 -0.009 0.000 0.988 188 Y HN -0.080 nan 8.280 nan 0.000 0.518 189 L N 0.073 121.198 121.223 -0.163 0.000 2.046 189 L HA -0.229 4.117 4.340 0.009 0.000 0.208 189 L C 2.232 178.944 176.870 -0.263 0.000 1.077 189 L CA 1.874 56.552 54.840 -0.269 0.000 0.747 189 L CB -0.716 41.240 42.059 -0.171 0.000 0.896 189 L HN 0.301 nan 8.230 nan 0.000 0.432 190 M N -0.752 118.713 119.600 -0.224 0.000 2.080 190 M HA -0.279 4.206 4.480 0.009 0.000 0.260 190 M C 2.350 178.621 176.300 -0.049 0.000 1.068 190 M CA 2.139 57.314 55.300 -0.209 0.000 1.109 190 M CB -0.489 32.021 32.600 -0.150 0.000 1.342 190 M HN 0.230 nan 8.290 nan 0.000 0.405 191 K N 1.339 121.698 120.400 -0.068 0.000 2.032 191 K HA -0.185 4.140 4.320 0.009 0.000 0.209 191 K C 1.765 178.315 176.600 -0.084 0.000 1.048 191 K CA 1.812 58.079 56.287 -0.034 0.000 0.927 191 K CB -0.328 32.175 32.500 0.006 0.000 0.712 191 K HN 0.538 nan 8.250 nan 0.000 0.441 192 I N -1.557 118.868 120.570 -0.242 0.000 2.617 192 I HA -0.124 4.051 4.170 0.009 0.000 0.256 192 I C 1.795 177.861 176.117 -0.085 0.000 1.167 192 I CA 0.845 62.007 61.300 -0.230 0.000 1.469 192 I CB -0.252 37.489 38.000 -0.432 0.000 1.098 192 I HN 0.056 nan 8.210 nan 0.000 0.436 193 L N 1.032 122.249 121.223 -0.010 0.000 2.217 193 L HA -0.078 4.267 4.340 0.009 0.000 0.211 193 L C 2.584 179.634 176.870 0.299 0.000 1.107 193 L CA 1.264 56.228 54.840 0.206 0.000 0.783 193 L CB -0.700 41.523 42.059 0.274 0.000 0.919 193 L HN 0.275 nan 8.230 nan 0.000 0.442 194 T N -0.773 113.918 114.554 0.227 0.000 2.857 194 T HA -0.151 4.205 4.350 0.009 0.000 0.266 194 T C 1.704 176.429 174.700 0.041 0.000 1.048 194 T CA 1.107 63.301 62.100 0.157 0.000 1.139 194 T CB -0.049 68.907 68.868 0.147 0.000 0.874 194 T HN 0.371 nan 8.240 nan 0.000 0.455 195 E N 0.755 120.962 120.200 0.013 0.000 2.110 195 E HA -0.104 4.251 4.350 0.009 0.000 0.193 195 E C 2.406 178.977 176.600 -0.048 0.000 0.988 195 E CA 0.630 57.015 56.400 -0.026 0.000 0.804 195 E CB -0.095 29.581 29.700 -0.040 0.000 0.745 195 E HN 0.291 nan 8.360 nan 0.000 0.458 196 R N -0.547 119.929 120.500 -0.040 0.000 2.105 196 R HA -0.155 4.190 4.340 0.009 0.000 0.239 196 R C 1.243 177.432 176.300 -0.185 0.000 1.135 196 R CA 1.593 57.645 56.100 -0.081 0.000 0.967 196 R CB 0.059 30.350 30.300 -0.015 0.000 0.861 196 R HN 0.335 nan 8.270 nan 0.000 0.442 197 G N -2.871 105.809 108.800 -0.200 0.000 2.559 197 G HA2 -0.148 3.817 3.960 0.009 0.000 0.202 197 G HA3 -0.148 3.817 3.960 0.009 0.000 0.202 197 G C -0.463 174.242 174.900 -0.325 0.000 0.992 197 G CA -0.451 44.486 45.100 -0.273 0.000 0.764 197 G HN 0.150 nan 8.290 nan 0.000 0.525 198 Y N 1.229 121.473 120.300 -0.094 0.000 2.295 198 Y HA 0.729 5.285 4.550 0.009 0.000 0.331 198 Y C 0.903 176.576 175.900 -0.380 0.000 1.311 198 Y CA -0.167 57.773 58.100 -0.266 0.000 1.430 198 Y CB 1.472 39.752 38.460 -0.300 0.000 1.339 198 Y HN 0.125 nan 8.280 nan 0.000 0.552 199 S N 0.643 116.059 115.700 -0.474 0.000 2.557 199 S HA 0.684 5.159 4.470 0.009 0.000 0.291 199 S C -1.756 172.402 174.600 -0.737 0.000 1.116 199 S CA -0.585 57.369 58.200 -0.409 0.000 0.992 199 S CB 0.015 63.097 63.200 -0.197 0.000 1.028 199 S HN 0.389 nan 8.310 nan 0.000 0.484 200 F N 4.132 124.098 119.950 0.026 0.000 2.691 200 F HA 0.401 4.934 4.527 0.009 0.000 0.371 200 F C 0.600 176.402 175.800 0.004 0.000 1.159 200 F CA -0.688 57.316 58.000 0.006 0.000 1.174 200 F CB 1.434 40.427 39.000 -0.012 0.000 1.419 200 F HN 0.466 nan 8.300 nan 0.000 0.514 201 V N 1.079 121.054 119.914 0.101 0.000 3.125 201 V HA 0.069 4.194 4.120 0.009 0.000 0.249 201 V C 1.033 177.165 176.094 0.064 0.000 1.113 201 V CA 1.428 63.767 62.300 0.066 0.000 1.106 201 V CB 0.261 32.099 31.823 0.026 0.000 0.768 201 V HN 0.655 nan 8.190 nan 0.000 0.468 202 T N -3.340 111.255 114.554 0.070 0.000 2.912 202 T HA 0.240 4.595 4.350 0.009 0.000 0.280 202 T C 1.070 175.806 174.700 0.061 0.000 0.989 202 T CA 0.431 62.564 62.100 0.055 0.000 0.995 202 T CB 1.252 70.147 68.868 0.045 0.000 1.077 202 T HN 0.176 nan 8.240 nan 0.000 0.531 203 T N 1.245 115.826 114.554 0.045 0.000 2.788 203 T HA -0.046 4.309 4.350 0.009 0.000 0.268 203 T C 2.348 177.074 174.700 0.042 0.000 1.044 203 T CA 1.478 63.602 62.100 0.041 0.000 1.139 203 T CB -0.814 68.075 68.868 0.036 0.000 0.867 203 T HN 0.808 nan 8.240 nan 0.000 0.454 204 A N 1.494 124.341 122.820 0.045 0.000 1.933 204 A HA -0.123 4.202 4.320 0.009 0.000 0.218 204 A C 2.182 179.804 177.584 0.064 0.000 1.175 204 A CA 1.556 53.621 52.037 0.047 0.000 0.628 204 A CB -0.473 18.553 19.000 0.044 0.000 0.814 204 A HN 0.569 nan 8.150 nan 0.000 0.444 205 E N -0.845 119.411 120.200 0.094 0.000 2.106 205 E HA -0.157 4.198 4.350 0.009 0.000 0.192 205 E C 2.264 178.934 176.600 0.118 0.000 0.984 205 E CA 0.880 57.384 56.400 0.173 0.000 0.806 205 E CB -0.152 29.695 29.700 0.245 0.000 0.750 205 E HN 0.599 nan 8.360 nan 0.000 0.458 206 R N 1.105 121.637 120.500 0.054 0.000 2.081 206 R HA -0.168 4.177 4.340 0.009 0.000 0.235 206 R C 1.852 178.105 176.300 -0.078 0.000 1.131 206 R CA 1.207 57.281 56.100 -0.044 0.000 0.960 206 R CB 0.078 30.369 30.300 -0.014 0.000 0.856 206 R HN 0.064 nan 8.270 nan 0.000 0.436 207 E N 0.707 120.892 120.200 -0.025 0.000 2.153 207 E HA -0.176 4.179 4.350 0.009 0.000 0.194 207 E C 2.030 178.604 176.600 -0.044 0.000 0.988 207 E CA 0.787 57.174 56.400 -0.022 0.000 0.811 207 E CB -0.086 29.621 29.700 0.012 0.000 0.746 207 E HN 0.376 nan 8.360 nan 0.000 0.466 208 I N 0.691 121.237 120.570 -0.039 0.000 2.163 208 I HA -0.227 3.949 4.170 0.009 0.000 0.243 208 I C 2.505 178.458 176.117 -0.273 0.000 1.085 208 I CA 0.870 62.119 61.300 -0.086 0.000 1.347 208 I CB -1.281 36.719 38.000 -0.001 0.000 1.044 208 I HN -0.047 nan 8.210 nan 0.000 0.408 209 V N 0.952 120.652 119.914 -0.356 0.000 2.332 209 V HA -0.272 3.853 4.120 0.009 0.000 0.248 209 V C 2.758 178.679 176.094 -0.288 0.000 1.055 209 V CA 1.960 63.975 62.300 -0.474 0.000 1.038 209 V CB -0.865 30.568 31.823 -0.650 0.000 0.651 209 V HN 0.407 nan 8.190 nan 0.000 0.450 210 R N 0.093 120.481 120.500 -0.187 0.000 2.096 210 R HA -0.225 4.120 4.340 0.009 0.000 0.235 210 R C 2.088 178.332 176.300 -0.093 0.000 1.127 210 R CA 2.185 58.218 56.100 -0.111 0.000 0.968 210 R CB -0.383 29.877 30.300 -0.067 0.000 0.861 210 R HN 0.573 nan 8.270 nan 0.000 0.440 211 D N 0.017 120.360 120.400 -0.095 0.000 2.144 211 D HA -0.106 4.539 4.640 0.009 0.000 0.200 211 D C 1.847 178.098 176.300 -0.081 0.000 0.978 211 D CA 1.179 55.159 54.000 -0.033 0.000 0.833 211 D CB 0.042 40.882 40.800 0.067 0.000 0.961 211 D HN 0.288 nan 8.370 nan 0.000 0.470 212 I N 0.307 120.691 120.570 -0.311 0.000 2.208 212 I HA -0.256 3.919 4.170 0.009 0.000 0.245 212 I C 2.474 178.529 176.117 -0.103 0.000 1.097 212 I CA 1.035 62.133 61.300 -0.337 0.000 1.363 212 I CB -0.326 37.364 38.000 -0.516 0.000 1.051 212 I HN 0.052 nan 8.210 nan 0.000 0.413 213 K N 1.313 121.661 120.400 -0.087 0.000 2.063 213 K HA -0.229 4.096 4.320 0.009 0.000 0.208 213 K C 1.850 178.491 176.600 0.068 0.000 1.048 213 K CA 1.805 58.109 56.287 0.029 0.000 0.928 213 K CB -0.030 32.486 32.500 0.026 0.000 0.713 213 K HN 0.387 nan 8.250 nan 0.000 0.442 214 E N -0.300 119.898 120.200 -0.004 0.000 2.285 214 E HA -0.083 4.272 4.350 0.009 0.000 0.194 214 E C 1.759 178.367 176.600 0.013 0.000 0.997 214 E CA 0.611 56.985 56.400 -0.043 0.000 0.845 214 E CB 0.304 29.975 29.700 -0.048 0.000 0.782 214 E HN 0.217 nan 8.360 nan 0.000 0.491 215 K N -0.123 120.317 120.400 0.068 0.000 2.313 215 K HA 0.153 4.479 4.320 0.009 0.000 0.197 215 K C 1.687 178.370 176.600 0.138 0.000 1.061 215 K CA 0.464 56.817 56.287 0.110 0.000 0.980 215 K CB 0.688 33.293 32.500 0.175 0.000 0.888 215 K HN 0.130 nan 8.250 nan 0.000 0.502 216 L N -0.034 121.281 121.223 0.152 0.000 2.920 216 L HA 0.208 4.553 4.340 0.009 0.000 0.257 216 L C 0.387 177.415 176.870 0.263 0.000 1.150 216 L CA -0.277 54.677 54.840 0.191 0.000 0.959 216 L CB 0.981 43.134 42.059 0.156 0.000 1.321 216 L HN -0.036 nan 8.230 nan 0.000 0.555 217 C N 0.610 120.072 119.300 0.270 0.000 2.443 217 C HA 0.509 4.975 4.460 0.009 0.000 0.369 217 C C -0.107 175.171 174.990 0.480 0.000 1.241 217 C CA -0.371 58.835 59.018 0.313 0.000 2.413 217 C CB 0.225 28.158 27.740 0.322 0.000 2.451 217 C HN 0.401 nan 8.230 nan 0.000 0.595 218 Y N -1.602 118.860 120.300 0.271 0.000 2.656 218 Y HA 0.657 5.212 4.550 0.009 0.000 0.334 218 Y C -1.259 174.761 175.900 0.201 0.000 1.179 218 Y CA -1.314 56.938 58.100 0.254 0.000 1.050 218 Y CB 0.345 38.924 38.460 0.198 0.000 1.308 218 Y HN 0.271 nan 8.280 nan 0.000 0.456 219 V N 2.981 123.080 119.914 0.309 0.000 2.406 219 V HA 0.679 4.805 4.120 0.009 0.000 0.272 219 V C 0.516 176.742 176.094 0.221 0.000 1.043 219 V CA -0.237 62.164 62.300 0.167 0.000 0.915 219 V CB 0.534 32.464 31.823 0.179 0.000 0.988 219 V HN 1.002 nan 8.190 nan 0.000 0.466 220 A N 4.386 127.273 122.820 0.113 0.000 2.425 220 A HA 0.417 4.742 4.320 0.009 0.000 0.249 220 A C 0.884 178.457 177.584 -0.019 0.000 1.084 220 A CA -0.259 51.816 52.037 0.064 0.000 0.781 220 A CB 0.367 19.286 19.000 -0.135 0.000 1.019 220 A HN 0.851 nan 8.150 nan 0.000 0.490 221 L N 0.996 122.200 121.223 -0.032 0.000 2.072 221 L HA 0.058 4.404 4.340 0.009 0.000 0.205 221 L C 0.540 177.351 176.870 -0.097 0.000 1.079 221 L CA 1.975 56.765 54.840 -0.083 0.000 0.752 221 L CB -0.075 41.949 42.059 -0.058 0.000 0.906 221 L HN 0.735 nan 8.230 nan 0.000 0.436 222 D N -1.267 119.086 120.400 -0.079 0.000 2.462 222 D HA 0.016 4.662 4.640 0.009 0.000 0.249 222 D C 0.866 177.131 176.300 -0.058 0.000 1.117 222 D CA -0.437 53.526 54.000 -0.063 0.000 0.900 222 D CB 0.390 41.148 40.800 -0.070 0.000 1.039 222 D HN 0.145 nan 8.370 nan 0.000 0.516 223 F N 3.439 123.319 119.950 -0.116 0.000 2.095 223 F HA -0.164 4.369 4.527 0.009 0.000 0.298 223 F C 1.782 177.588 175.800 0.011 0.000 1.104 223 F CA 1.483 59.453 58.000 -0.050 0.000 1.232 223 F CB 0.402 39.417 39.000 0.024 0.000 0.987 223 F HN 0.277 nan 8.300 nan 0.000 0.475 224 E N 0.364 120.565 120.200 0.002 0.000 2.077 224 E HA -0.262 4.093 4.350 0.009 0.000 0.193 224 E C 2.100 178.610 176.600 -0.150 0.000 0.989 224 E CA 1.215 57.574 56.400 -0.069 0.000 0.800 224 E CB -1.038 28.695 29.700 0.055 0.000 0.746 224 E HN 0.572 nan 8.360 nan 0.000 0.452 225 N N 0.796 119.420 118.700 -0.127 0.000 2.188 225 N HA -0.196 4.549 4.740 0.009 0.000 0.184 225 N C 1.756 177.154 175.510 -0.187 0.000 1.018 225 N CA 1.095 54.070 53.050 -0.125 0.000 0.858 225 N CB 0.126 38.555 38.487 -0.097 0.000 0.989 225 N HN 0.041 nan 8.380 nan 0.000 0.426 226 E N 0.225 120.235 120.200 -0.317 0.000 2.077 226 E HA -0.093 4.262 4.350 0.009 0.000 0.193 226 E C 2.097 178.529 176.600 -0.280 0.000 0.989 226 E CA 1.095 57.209 56.400 -0.477 0.000 0.800 226 E CB 0.002 29.090 29.700 -1.020 0.000 0.746 226 E HN 0.295 nan 8.360 nan 0.000 0.452 227 M N -0.178 119.266 119.600 -0.261 0.000 2.117 227 M HA -0.074 4.411 4.480 0.009 0.000 0.262 227 M C 2.347 178.624 176.300 -0.039 0.000 1.065 227 M CA 1.576 56.837 55.300 -0.065 0.000 1.114 227 M CB -1.168 31.286 32.600 -0.244 0.000 1.361 227 M HN 0.245 nan 8.290 nan 0.000 0.408 228 A N 0.231 123.004 122.820 -0.078 0.000 1.940 228 A HA -0.150 4.175 4.320 0.009 0.000 0.219 228 A C 2.137 179.706 177.584 -0.025 0.000 1.176 228 A CA 2.430 54.442 52.037 -0.042 0.000 0.631 228 A CB -1.069 17.903 19.000 -0.046 0.000 0.814 228 A HN 0.622 nan 8.150 nan 0.000 0.446 229 T N -3.783 110.751 114.554 -0.033 0.000 3.086 229 T HA 0.526 4.881 4.350 0.009 0.000 0.250 229 T C 1.624 176.332 174.700 0.014 0.000 1.074 229 T CA 0.902 62.992 62.100 -0.017 0.000 0.988 229 T CB 0.148 68.995 68.868 -0.035 0.000 0.988 229 T HN 0.476 nan 8.240 nan 0.000 0.530 230 A N 2.132 124.981 122.820 0.047 0.000 1.865 230 A HA 0.224 4.550 4.320 0.009 0.000 0.217 230 A C 2.774 180.401 177.584 0.071 0.000 1.191 230 A CA 1.831 53.932 52.037 0.106 0.000 0.623 230 A CB -1.467 17.645 19.000 0.186 0.000 0.826 230 A HN 0.776 nan 8.150 nan 0.000 0.444 231 A N -0.075 122.771 122.820 0.044 0.000 2.019 231 A HA -0.049 4.276 4.320 0.009 0.000 0.219 231 A C 2.292 179.892 177.584 0.026 0.000 1.164 231 A CA 2.218 54.274 52.037 0.031 0.000 0.644 231 A CB -0.685 18.325 19.000 0.017 0.000 0.805 231 A HN 0.989 nan 8.150 nan 0.000 0.449 232 S N -1.319 114.394 115.700 0.023 0.000 2.535 232 S HA 0.194 4.669 4.470 0.009 0.000 0.214 232 S C 0.885 175.497 174.600 0.020 0.000 0.980 232 S CA 0.402 58.612 58.200 0.017 0.000 0.907 232 S CB -0.391 62.814 63.200 0.008 0.000 0.790 232 S HN 0.377 nan 8.310 nan 0.000 0.510 233 S N 2.545 118.264 115.700 0.031 0.000 2.533 233 S HA 0.212 4.687 4.470 0.009 0.000 0.282 233 S C 1.179 175.800 174.600 0.035 0.000 1.304 233 S CA 0.020 58.240 58.200 0.033 0.000 1.063 233 S CB 0.519 63.752 63.200 0.055 0.000 0.881 233 S HN 0.556 nan 8.310 nan 0.000 0.493 234 S N 2.646 118.361 115.700 0.025 0.000 2.575 234 S HA 0.056 4.531 4.470 0.009 0.000 0.215 234 S C 1.183 175.800 174.600 0.030 0.000 0.966 234 S CA 0.346 58.561 58.200 0.026 0.000 0.911 234 S CB -0.048 63.161 63.200 0.016 0.000 0.780 234 S HN 0.785 nan 8.310 nan 0.000 0.514 235 S N 0.113 115.834 115.700 0.034 0.000 2.578 235 S HA 0.289 4.765 4.470 0.009 0.000 0.228 235 S C 1.242 175.880 174.600 0.063 0.000 1.022 235 S CA -0.175 58.044 58.200 0.032 0.000 0.967 235 S CB -0.226 62.977 63.200 0.006 0.000 0.914 235 S HN 0.314 nan 8.310 nan 0.000 0.515 236 L N 2.157 123.438 121.223 0.096 0.000 2.095 236 L HA 0.362 4.707 4.340 0.009 0.000 0.204 236 L C 0.803 177.774 176.870 0.167 0.000 1.080 236 L CA 1.372 56.313 54.840 0.169 0.000 0.759 236 L CB -0.539 41.647 42.059 0.211 0.000 0.914 236 L HN 0.382 nan 8.230 nan 0.000 0.439 237 E N 1.001 121.274 120.200 0.122 0.000 2.384 237 E HA 0.108 4.463 4.350 0.009 0.000 0.266 237 E C -0.744 175.922 176.600 0.109 0.000 1.012 237 E CA -0.115 56.352 56.400 0.113 0.000 0.901 237 E CB 0.430 30.182 29.700 0.088 0.000 0.967 237 E HN 0.069 nan 8.360 nan 0.000 0.435 238 K N 1.851 122.323 120.400 0.120 0.000 2.435 238 K HA 0.442 4.768 4.320 0.009 0.000 0.251 238 K C -1.055 175.618 176.600 0.122 0.000 0.954 238 K CA -0.822 55.535 56.287 0.117 0.000 0.820 238 K CB 2.220 34.800 32.500 0.134 0.000 1.292 238 K HN 0.347 nan 8.250 nan 0.000 0.436 239 S N 0.590 116.360 115.700 0.117 0.000 2.607 239 S HA 0.555 5.030 4.470 0.009 0.000 0.303 239 S C -1.506 173.197 174.600 0.171 0.000 1.086 239 S CA -0.645 57.633 58.200 0.131 0.000 0.995 239 S CB 1.084 64.341 63.200 0.096 0.000 1.084 239 S HN 0.527 nan 8.310 nan 0.000 0.507 240 Y N 1.462 121.772 120.300 0.017 0.000 2.331 240 Y HA 0.421 4.976 4.550 0.009 0.000 0.326 240 Y C -0.729 175.171 175.900 -0.000 0.000 1.020 240 Y CA -0.362 57.741 58.100 0.005 0.000 1.136 240 Y CB 0.993 39.447 38.460 -0.009 0.000 1.157 240 Y HN 0.674 nan 8.280 nan 0.000 0.444 241 E N 6.346 126.414 120.200 -0.221 0.000 2.129 241 E HA 0.366 4.721 4.350 0.009 0.000 0.268 241 E C -1.379 175.080 176.600 -0.234 0.000 0.900 241 E CA -0.781 55.541 56.400 -0.130 0.000 0.755 241 E CB 0.942 30.589 29.700 -0.088 0.000 1.117 241 E HN 0.706 nan 8.360 nan 0.000 0.410 242 L N 6.007 127.185 121.223 -0.074 0.000 2.472 242 L HA 0.172 4.518 4.340 0.009 0.000 0.260 242 L C -1.445 175.396 176.870 -0.048 0.000 1.209 242 L CA -1.172 53.643 54.840 -0.042 0.000 0.817 242 L CB 0.017 42.117 42.059 0.068 0.000 1.106 242 L HN 0.593 nan 8.230 nan 0.000 0.479 243 P HA -0.167 nan 4.420 nan 0.000 0.218 243 P C 0.522 177.816 177.300 -0.011 0.000 1.146 243 P CA 1.176 64.260 63.100 -0.026 0.000 0.813 243 P CB -0.028 31.664 31.700 -0.014 0.000 0.778 244 D N -1.799 118.603 120.400 0.002 0.000 2.349 244 D HA 0.063 4.708 4.640 0.009 0.000 0.224 244 D C 1.433 177.738 176.300 0.008 0.000 1.029 244 D CA 0.653 54.658 54.000 0.007 0.000 0.879 244 D CB -0.841 39.968 40.800 0.015 0.000 0.906 244 D HN 0.250 nan 8.370 nan 0.000 0.528 245 G N 0.219 109.021 108.800 0.003 0.000 2.175 245 G HA2 -0.342 3.623 3.960 0.009 0.000 0.244 245 G HA3 -0.342 3.623 3.960 0.009 0.000 0.244 245 G C 0.135 175.047 174.900 0.019 0.000 0.982 245 G CA 0.225 45.328 45.100 0.006 0.000 0.641 245 G HN 0.643 nan 8.290 nan 0.000 0.527 246 Q N 0.353 120.171 119.800 0.030 0.000 2.361 246 Q HA 0.450 4.795 4.340 0.009 0.000 0.276 246 Q C -0.171 175.864 176.000 0.060 0.000 1.022 246 Q CA 0.202 56.033 55.803 0.046 0.000 0.898 246 Q CB 0.734 29.502 28.738 0.051 0.000 1.246 246 Q HN 0.346 nan 8.270 nan 0.000 0.410 247 V N 5.814 125.771 119.914 0.071 0.000 2.540 247 V HA 0.466 4.591 4.120 0.009 0.000 0.302 247 V C -0.388 175.755 176.094 0.080 0.000 1.035 247 V CA -0.669 61.684 62.300 0.088 0.000 0.873 247 V CB 1.738 33.610 31.823 0.082 0.000 0.992 247 V HN 0.702 nan 8.190 nan 0.000 0.428 248 I N 3.167 123.772 120.570 0.058 0.000 2.404 248 I HA 0.500 4.676 4.170 0.009 0.000 0.293 248 I C 0.080 176.235 176.117 0.063 0.000 0.992 248 I CA -0.078 61.145 61.300 -0.129 0.000 1.149 248 I CB 2.216 40.020 38.000 -0.327 0.000 1.315 248 I HN 0.543 nan 8.210 nan 0.000 0.446 249 T N 6.847 121.517 114.554 0.194 0.000 2.823 249 T HA 0.619 4.975 4.350 0.009 0.000 0.279 249 T C -0.557 174.263 174.700 0.200 0.000 0.998 249 T CA -0.387 61.828 62.100 0.192 0.000 0.994 249 T CB 1.624 70.604 68.868 0.185 0.000 0.960 249 T HN 0.390 nan 8.240 nan 0.000 0.448 250 I N 1.436 122.086 120.570 0.134 0.000 2.608 250 I HA 0.714 4.889 4.170 0.009 0.000 0.295 250 I C 0.308 176.479 176.117 0.091 0.000 1.049 250 I CA -0.351 61.010 61.300 0.102 0.000 1.063 250 I CB 1.670 39.703 38.000 0.056 0.000 1.248 250 I HN 0.761 nan 8.210 nan 0.000 0.424 251 G N 3.692 112.525 108.800 0.054 0.000 2.851 251 G HA2 0.029 3.995 3.960 0.009 0.000 0.208 251 G HA3 0.029 3.995 3.960 0.009 0.000 0.208 251 G C 0.543 175.442 174.900 -0.003 0.000 1.894 251 G CA 0.384 45.520 45.100 0.061 0.000 0.732 251 G HN 0.642 nan 8.290 nan 0.000 0.802 252 N N 1.170 119.808 118.700 -0.102 0.000 2.520 252 N HA -0.013 4.732 4.740 0.009 0.000 0.185 252 N C 1.367 176.456 175.510 -0.702 0.000 1.068 252 N CA 1.467 54.245 53.050 -0.453 0.000 0.911 252 N CB -0.220 38.057 38.487 -0.350 0.000 0.961 252 N HN 0.433 nan 8.380 nan 0.000 0.446 253 E N 0.512 120.510 120.200 -0.336 0.000 2.265 253 E HA -0.030 4.325 4.350 0.009 0.000 0.196 253 E C 1.775 178.222 176.600 -0.254 0.000 0.996 253 E CA 0.592 56.823 56.400 -0.282 0.000 0.832 253 E CB -0.117 29.479 29.700 -0.174 0.000 0.756 253 E HN 0.452 nan 8.360 nan 0.000 0.491 254 R N -0.188 120.189 120.500 -0.204 0.000 2.091 254 R HA -0.147 4.198 4.340 0.009 0.000 0.238 254 R C 1.836 178.002 176.300 -0.222 0.000 1.136 254 R CA 1.833 57.886 56.100 -0.079 0.000 0.959 254 R CB -0.348 30.049 30.300 0.162 0.000 0.856 254 R HN 0.410 nan 8.270 nan 0.000 0.437 255 F N -1.607 118.138 119.950 -0.342 0.000 2.717 255 F HA 0.356 4.888 4.527 0.009 0.000 0.297 255 F C 1.740 177.553 175.800 0.022 0.000 1.113 255 F CA -0.532 57.227 58.000 -0.401 0.000 1.319 255 F CB -0.148 38.441 39.000 -0.685 0.000 1.097 255 F HN -0.328 nan 8.300 nan 0.000 0.595 256 R N 0.303 120.651 120.500 -0.253 0.000 2.120 256 R HA -0.126 4.219 4.340 0.009 0.000 0.234 256 R C 2.369 178.855 176.300 0.310 0.000 1.123 256 R CA 1.409 57.637 56.100 0.213 0.000 0.975 256 R CB -1.021 29.312 30.300 0.055 0.000 0.866 256 R HN 0.590 nan 8.270 nan 0.000 0.446 257 C N 1.676 121.037 119.300 0.101 0.000 2.455 257 C HA -0.004 4.461 4.460 0.009 0.000 0.281 257 C C -0.516 174.502 174.990 0.046 0.000 1.237 257 C CA 0.784 59.900 59.018 0.162 0.000 1.726 257 C CB -0.978 26.768 27.740 0.011 0.000 2.068 257 C HN 0.299 nan 8.230 nan 0.000 0.466 258 P HA -0.031 nan 4.420 nan 0.000 0.233 258 P C 1.071 178.262 177.300 -0.182 0.000 1.167 258 P CA 1.404 64.251 63.100 -0.422 0.000 0.770 258 P CB -0.308 30.803 31.700 -0.981 0.000 0.837 259 E N 0.689 120.830 120.200 -0.099 0.000 2.209 259 E HA -0.146 4.209 4.350 0.009 0.000 0.196 259 E C 1.644 177.963 176.600 -0.469 0.000 0.993 259 E CA 1.683 57.938 56.400 -0.242 0.000 0.819 259 E CB -1.256 28.184 29.700 -0.432 0.000 0.745 259 E HN 0.104 nan 8.360 nan 0.000 0.477 260 T N 0.683 114.993 114.554 -0.408 0.000 2.803 260 T HA -0.154 4.202 4.350 0.009 0.000 0.269 260 T C 1.685 176.180 174.700 -0.341 0.000 1.052 260 T CA 1.263 63.100 62.100 -0.438 0.000 1.136 260 T CB -0.231 68.467 68.868 -0.283 0.000 0.864 260 T HN 0.180 nan 8.240 nan 0.000 0.467 261 L N -0.562 120.479 121.223 -0.302 0.000 2.131 261 L HA -0.028 4.318 4.340 0.009 0.000 0.210 261 L C 1.994 178.559 176.870 -0.508 0.000 1.092 261 L CA 1.308 55.908 54.840 -0.400 0.000 0.759 261 L CB -0.458 41.302 42.059 -0.498 0.000 0.903 261 L HN 0.262 nan 8.230 nan 0.000 0.435 262 F N -1.056 118.766 119.950 -0.213 0.000 2.530 262 F HA 0.062 4.594 4.527 0.009 0.000 0.292 262 F C 1.141 176.836 175.800 -0.175 0.000 1.109 262 F CA 0.298 58.216 58.000 -0.138 0.000 1.450 262 F CB 0.195 39.033 39.000 -0.271 0.000 1.114 262 F HN -0.011 nan 8.300 nan 0.000 0.560 263 Q N 0.386 120.025 119.800 -0.269 0.000 2.798 263 Q HA 0.197 4.542 4.340 0.009 0.000 0.250 263 Q C -2.140 173.633 176.000 -0.380 0.000 1.006 263 Q CA -1.559 54.016 55.803 -0.379 0.000 0.759 263 Q CB 1.296 29.583 28.738 -0.752 0.000 1.201 263 Q HN 0.029 nan 8.270 nan 0.000 0.486 264 P HA -0.207 nan 4.420 nan 0.000 0.223 264 P C 1.332 178.568 177.300 -0.106 0.000 1.144 264 P CA 1.260 64.257 63.100 -0.172 0.000 0.783 264 P CB 0.224 31.844 31.700 -0.133 0.000 0.771 265 S N -1.954 113.718 115.700 -0.046 0.000 2.465 265 S HA -0.176 4.299 4.470 0.009 0.000 0.241 265 S C 1.624 176.297 174.600 0.122 0.000 1.000 265 S CA 0.889 59.113 58.200 0.040 0.000 0.964 265 S CB -1.523 61.724 63.200 0.078 0.000 0.763 265 S HN -0.019 nan 8.310 nan 0.000 0.512 266 F N 2.440 122.255 119.950 -0.225 0.000 2.365 266 F HA 0.204 4.737 4.527 0.009 0.000 0.300 266 F C 1.779 177.303 175.800 -0.460 0.000 1.090 266 F CA -0.190 57.614 58.000 -0.327 0.000 1.408 266 F CB -0.479 38.238 39.000 -0.471 0.000 1.060 266 F HN 0.414 nan 8.300 nan 0.000 0.534 267 I N -3.689 116.759 120.570 -0.204 0.000 3.877 267 I HA 0.559 4.734 4.170 0.009 0.000 0.332 267 I C 1.191 177.257 176.117 -0.085 0.000 1.525 267 I CA 0.432 61.614 61.300 -0.198 0.000 1.146 267 I CB -0.031 37.831 38.000 -0.231 0.000 1.137 267 I HN 0.103 nan 8.210 nan 0.000 0.424 268 G N 1.702 110.471 108.800 -0.052 0.000 2.157 268 G HA2 -0.225 3.740 3.960 0.009 0.000 0.248 268 G HA3 -0.225 3.740 3.960 0.009 0.000 0.248 268 G C 0.007 174.889 174.900 -0.030 0.000 0.979 268 G CA 0.122 45.206 45.100 -0.028 0.000 0.650 268 G HN 0.437 nan 8.290 nan 0.000 0.529 269 M N 0.174 119.748 119.600 -0.043 0.000 2.318 269 M HA 0.452 4.937 4.480 0.009 0.000 0.347 269 M C 0.816 177.093 176.300 -0.038 0.000 1.175 269 M CA -0.676 54.596 55.300 -0.046 0.000 1.075 269 M CB 1.231 33.791 32.600 -0.068 0.000 1.614 269 M HN -0.103 nan 8.290 nan 0.000 0.456 270 E N 0.727 120.907 120.200 -0.033 0.000 2.489 270 E HA 0.105 4.461 4.350 0.009 0.000 0.193 270 E C -0.053 176.525 176.600 -0.038 0.000 1.057 270 E CA 0.090 56.474 56.400 -0.027 0.000 0.866 270 E CB 0.131 29.819 29.700 -0.020 0.000 0.916 270 E HN 0.606 nan 8.360 nan 0.000 0.500 271 S N 1.365 117.033 115.700 -0.052 0.000 2.566 271 S HA 0.207 4.682 4.470 0.009 0.000 0.280 271 S C 0.475 175.030 174.600 -0.075 0.000 1.343 271 S CA -0.186 57.975 58.200 -0.065 0.000 1.036 271 S CB 0.810 63.961 63.200 -0.082 0.000 0.866 271 S HN 0.299 nan 8.310 nan 0.000 0.526 272 A N 2.229 124.999 122.820 -0.084 0.000 2.511 272 A HA 0.503 4.828 4.320 0.009 0.000 0.242 272 A C 0.995 178.494 177.584 -0.141 0.000 1.069 272 A CA 0.041 52.009 52.037 -0.115 0.000 0.763 272 A CB -0.405 18.524 19.000 -0.118 0.000 1.001 272 A HN 0.926 nan 8.150 nan 0.000 0.498 273 G N 0.375 109.079 108.800 -0.160 0.000 2.621 273 G HA2 0.388 4.354 3.960 0.009 0.000 0.271 273 G HA3 0.388 4.354 3.960 0.009 0.000 0.271 273 G C 1.042 175.826 174.900 -0.193 0.000 1.236 273 G CA -0.074 44.948 45.100 -0.130 0.000 0.958 273 G HN 1.175 nan 8.290 nan 0.000 0.512 274 I N -1.711 118.741 120.570 -0.196 0.000 2.454 274 I HA -0.160 4.015 4.170 0.009 0.000 0.254 274 I C 2.254 178.354 176.117 -0.029 0.000 1.156 274 I CA 1.647 62.835 61.300 -0.186 0.000 1.433 274 I CB -0.580 37.226 38.000 -0.324 0.000 1.082 274 I HN 0.614 nan 8.210 nan 0.000 0.432 275 H N 1.554 120.618 119.070 -0.011 0.000 2.395 275 H HA -0.006 4.555 4.556 0.009 0.000 0.299 275 H C 1.495 176.894 175.328 0.119 0.000 1.070 275 H CA 1.586 57.711 56.048 0.128 0.000 1.356 275 H CB -0.806 29.096 29.762 0.233 0.000 1.401 275 H HN 0.526 nan 8.280 nan 0.000 0.524 276 E N 0.711 120.580 120.200 -0.552 0.000 2.112 276 E HA -0.083 4.272 4.350 0.009 0.000 0.190 276 E C 2.389 178.950 176.600 -0.065 0.000 0.979 276 E CA 1.515 57.749 56.400 -0.276 0.000 0.814 276 E CB 0.074 29.538 29.700 -0.393 0.000 0.762 276 E HN 0.715 nan 8.360 nan 0.000 0.460 277 T N -1.074 113.417 114.554 -0.104 0.000 2.788 277 T HA -0.135 4.220 4.350 0.009 0.000 0.268 277 T C 2.081 176.770 174.700 -0.020 0.000 1.044 277 T CA 1.595 63.660 62.100 -0.059 0.000 1.139 277 T CB -0.604 68.216 68.868 -0.080 0.000 0.867 277 T HN -0.043 nan 8.240 nan 0.000 0.454 278 T N 0.874 115.438 114.554 0.016 0.000 2.674 278 T HA -0.062 4.293 4.350 0.009 0.000 0.265 278 T C 1.495 176.230 174.700 0.058 0.000 1.039 278 T CA 1.520 63.645 62.100 0.042 0.000 1.150 278 T CB -0.673 68.254 68.868 0.099 0.000 0.864 278 T HN 0.545 nan 8.240 nan 0.000 0.427 279 Y N 2.849 123.163 120.300 0.022 0.000 2.145 279 Y HA -0.183 4.373 4.550 0.009 0.000 0.286 279 Y C 2.196 178.094 175.900 -0.002 0.000 1.145 279 Y CA 1.328 59.462 58.100 0.055 0.000 1.148 279 Y CB -0.529 37.986 38.460 0.092 0.000 0.981 279 Y HN 0.111 nan 8.280 nan 0.000 0.507 280 N N -0.398 118.274 118.700 -0.047 0.000 2.166 280 N HA -0.190 4.556 4.740 0.009 0.000 0.186 280 N C 2.168 177.568 175.510 -0.182 0.000 1.019 280 N CA 1.392 54.353 53.050 -0.148 0.000 0.856 280 N CB -0.734 37.726 38.487 -0.044 0.000 0.993 280 N HN 0.406 nan 8.380 nan 0.000 0.426 281 S N 0.761 116.379 115.700 -0.137 0.000 2.356 281 S HA 0.030 4.505 4.470 0.009 0.000 0.223 281 S C 2.004 176.502 174.600 -0.169 0.000 1.032 281 S CA 0.579 58.700 58.200 -0.132 0.000 1.005 281 S CB -0.217 62.930 63.200 -0.089 0.000 0.867 281 S HN 0.213 nan 8.310 nan 0.000 0.449 282 I N 1.492 121.922 120.570 -0.232 0.000 2.226 282 I HA -0.175 4.000 4.170 0.009 0.000 0.245 282 I C 2.301 178.257 176.117 -0.269 0.000 1.100 282 I CA 1.064 62.183 61.300 -0.301 0.000 1.374 282 I CB -0.298 37.385 38.000 -0.529 0.000 1.057 282 I HN 0.359 nan 8.210 nan 0.000 0.413 283 M N 0.231 119.630 119.600 -0.335 0.000 2.460 283 M HA -0.151 4.335 4.480 0.009 0.000 0.263 283 M C 1.886 178.102 176.300 -0.140 0.000 1.071 283 M CA 1.494 56.630 55.300 -0.273 0.000 1.096 283 M CB -0.969 31.376 32.600 -0.425 0.000 1.408 283 M HN 0.202 nan 8.290 nan 0.000 0.463 284 K N -0.750 119.581 120.400 -0.116 0.000 2.418 284 K HA 0.046 4.371 4.320 0.009 0.000 0.195 284 K C 0.611 177.250 176.600 0.066 0.000 1.035 284 K CA 0.003 56.285 56.287 -0.009 0.000 1.003 284 K CB 0.138 32.576 32.500 -0.104 0.000 0.793 284 K HN 0.286 nan 8.250 nan 0.000 0.494 285 C N 1.465 120.751 119.300 -0.022 0.000 2.362 285 C HA 0.162 4.627 4.460 0.009 0.000 0.363 285 C C 0.648 175.606 174.990 -0.054 0.000 1.220 285 C CA -1.456 57.546 59.018 -0.027 0.000 2.379 285 C CB 0.652 28.352 27.740 -0.067 0.000 2.351 285 C HN 0.406 nan 8.230 nan 0.000 0.582 286 D N 0.513 120.866 120.400 -0.079 0.000 2.583 286 D HA -0.032 4.613 4.640 0.009 0.000 0.232 286 D C 1.161 177.414 176.300 -0.077 0.000 1.128 286 D CA 0.466 54.410 54.000 -0.093 0.000 0.859 286 D CB 0.518 41.227 40.800 -0.151 0.000 1.169 286 D HN 0.444 nan 8.370 nan 0.000 0.481 287 I N 2.843 123.381 120.570 -0.052 0.000 2.185 287 I HA -0.333 3.842 4.170 0.009 0.000 0.246 287 I C 1.657 177.757 176.117 -0.028 0.000 1.088 287 I CA 1.177 62.460 61.300 -0.029 0.000 1.347 287 I CB -0.120 37.870 38.000 -0.015 0.000 1.041 287 I HN 0.406 nan 8.210 nan 0.000 0.415 288 D N 0.249 120.621 120.400 -0.047 0.000 2.310 288 D HA -0.092 4.553 4.640 0.009 0.000 0.212 288 D C 1.936 178.209 176.300 -0.046 0.000 0.965 288 D CA 1.083 55.059 54.000 -0.040 0.000 0.879 288 D CB 0.095 40.863 40.800 -0.054 0.000 0.921 288 D HN 0.432 nan 8.370 nan 0.000 0.510 289 I N 0.002 120.525 120.570 -0.080 0.000 3.941 289 I HA 0.023 4.199 4.170 0.009 0.000 0.321 289 I C 1.817 177.912 176.117 -0.036 0.000 1.284 289 I CA -0.032 61.225 61.300 -0.072 0.000 1.226 289 I CB 0.308 38.212 38.000 -0.160 0.000 1.045 289 I HN -0.209 nan 8.210 nan 0.000 0.420 290 R N 0.972 121.452 120.500 -0.034 0.000 2.091 290 R HA -0.241 4.104 4.340 0.009 0.000 0.238 290 R C 2.173 178.505 176.300 0.054 0.000 1.136 290 R CA 1.702 57.772 56.100 -0.051 0.000 0.959 290 R CB -0.358 29.933 30.300 -0.015 0.000 0.856 290 R HN 0.261 nan 8.270 nan 0.000 0.437 291 K N 0.949 121.431 120.400 0.136 0.000 2.032 291 K HA -0.199 4.127 4.320 0.009 0.000 0.209 291 K C 1.338 178.032 176.600 0.157 0.000 1.048 291 K CA 2.076 58.482 56.287 0.197 0.000 0.927 291 K CB -0.019 32.556 32.500 0.123 0.000 0.712 291 K HN 0.040 nan 8.250 nan 0.000 0.441 292 D N 0.759 121.216 120.400 0.095 0.000 2.144 292 D HA -0.137 4.508 4.640 0.009 0.000 0.199 292 D C 1.995 178.337 176.300 0.070 0.000 0.984 292 D CA 0.970 55.021 54.000 0.086 0.000 0.834 292 D CB -0.063 40.788 40.800 0.086 0.000 0.955 292 D HN 0.274 nan 8.370 nan 0.000 0.465 293 L N -0.475 120.757 121.223 0.016 0.000 2.027 293 L HA -0.176 4.169 4.340 0.009 0.000 0.206 293 L C 2.442 179.308 176.870 -0.008 0.000 1.074 293 L CA 1.051 55.865 54.840 -0.044 0.000 0.745 293 L CB -0.673 41.288 42.059 -0.164 0.000 0.898 293 L HN 0.077 nan 8.230 nan 0.000 0.433 294 Y N 0.064 120.393 120.300 0.048 0.000 2.207 294 Y HA -0.267 4.288 4.550 0.009 0.000 0.287 294 Y C 2.572 178.504 175.900 0.053 0.000 1.156 294 Y CA 0.890 59.024 58.100 0.056 0.000 1.182 294 Y CB -0.304 38.193 38.460 0.061 0.000 0.979 294 Y HN 0.181 nan 8.280 nan 0.000 0.521 295 A N -0.703 122.240 122.820 0.206 0.000 2.208 295 A HA 0.004 4.329 4.320 0.009 0.000 0.209 295 A C 0.661 178.306 177.584 0.102 0.000 1.161 295 A CA 0.585 52.703 52.037 0.135 0.000 0.782 295 A CB -0.152 18.914 19.000 0.110 0.000 0.816 295 A HN 0.372 nan 8.150 nan 0.000 0.477 296 N N 0.903 119.659 118.700 0.095 0.000 2.672 296 N HA 0.060 4.805 4.740 0.009 0.000 0.295 296 N C -1.369 174.178 175.510 0.061 0.000 1.924 296 N CA -0.175 52.917 53.050 0.071 0.000 0.851 296 N CB 0.447 38.972 38.487 0.063 0.000 1.281 296 N HN 0.232 nan 8.380 nan 0.000 0.494 297 N N 1.288 120.033 118.700 0.076 0.000 2.527 297 N HA 0.206 4.951 4.740 0.009 0.000 0.236 297 N C -1.117 174.432 175.510 0.064 0.000 0.999 297 N CA -0.173 52.920 53.050 0.071 0.000 0.935 297 N CB 0.921 39.475 38.487 0.112 0.000 1.132 297 N HN -0.111 nan 8.380 nan 0.000 0.511 298 V N 4.752 124.694 119.914 0.045 0.000 2.417 298 V HA 0.421 4.546 4.120 0.009 0.000 0.291 298 V C 0.592 176.708 176.094 0.036 0.000 1.024 298 V CA -0.689 61.635 62.300 0.040 0.000 0.861 298 V CB 1.417 33.257 31.823 0.028 0.000 0.985 298 V HN 0.547 nan 8.190 nan 0.000 0.436 299 M N 3.549 123.175 119.600 0.042 0.000 2.249 299 M HA 0.488 4.974 4.480 0.009 0.000 0.351 299 M C 0.051 176.364 176.300 0.023 0.000 1.180 299 M CA 0.321 55.643 55.300 0.037 0.000 1.127 299 M CB 1.526 34.157 32.600 0.053 0.000 1.546 299 M HN 0.677 nan 8.290 nan 0.000 0.461 300 S N 1.540 117.247 115.700 0.011 0.000 2.546 300 S HA 0.880 5.355 4.470 0.009 0.000 0.274 300 S C -0.567 174.022 174.600 -0.017 0.000 1.121 300 S CA 0.264 58.462 58.200 -0.002 0.000 0.887 300 S CB 1.839 65.037 63.200 -0.003 0.000 1.094 300 S HN 1.198 nan 8.310 nan 0.000 0.474 301 G N 1.711 110.485 108.800 -0.043 0.000 2.663 301 G HA2 0.133 4.098 3.960 0.009 0.000 0.686 301 G HA3 0.133 4.098 3.960 0.009 0.000 0.686 301 G C 0.708 175.551 174.900 -0.095 0.000 1.246 301 G CA -0.055 45.004 45.100 -0.068 0.000 0.795 301 G HN 1.536 nan 8.290 nan 0.000 0.627 302 G N -1.033 107.690 108.800 -0.128 0.000 2.432 302 G HA2 0.068 4.033 3.960 0.009 0.000 0.219 302 G HA3 0.068 4.033 3.960 0.009 0.000 0.219 302 G C 1.666 176.477 174.900 -0.148 0.000 1.135 302 G CA 2.257 47.262 45.100 -0.158 0.000 0.767 302 G HN 1.279 nan 8.290 nan 0.000 0.550 303 T N 0.617 115.123 114.554 -0.080 0.000 3.113 303 T HA -0.001 4.354 4.350 0.009 0.000 0.256 303 T C 2.374 177.115 174.700 0.068 0.000 1.131 303 T CA 1.431 63.527 62.100 -0.007 0.000 1.074 303 T CB -0.141 68.759 68.868 0.052 0.000 0.944 303 T HN 0.524 nan 8.240 nan 0.000 0.516 304 T N -0.651 113.911 114.554 0.014 0.000 3.188 304 T HA 0.202 4.558 4.350 0.009 0.000 0.250 304 T C 1.564 176.288 174.700 0.040 0.000 1.077 304 T CA -0.139 62.001 62.100 0.067 0.000 0.967 304 T CB -0.277 68.615 68.868 0.041 0.000 1.006 304 T HN 0.072 nan 8.240 nan 0.000 0.552 305 M N 0.478 120.023 119.600 -0.091 0.000 2.595 305 M HA 0.255 4.741 4.480 0.009 0.000 0.248 305 M C -0.342 175.912 176.300 -0.077 0.000 1.119 305 M CA -0.154 55.081 55.300 -0.108 0.000 1.079 305 M CB -0.926 31.563 32.600 -0.184 0.000 1.472 305 M HN 0.314 nan 8.290 nan 0.000 0.501 306 Y N 1.821 122.166 120.300 0.075 0.000 2.717 306 Y HA 0.045 4.600 4.550 0.009 0.000 0.330 306 Y C -1.656 174.323 175.900 0.131 0.000 1.217 306 Y CA -1.726 56.443 58.100 0.114 0.000 1.506 306 Y CB -0.838 37.703 38.460 0.135 0.000 1.268 306 Y HN 0.097 nan 8.280 nan 0.000 0.561 307 P HA 0.034 nan 4.420 nan 0.000 0.264 307 P C 0.805 178.258 177.300 0.255 0.000 1.183 307 P CA 1.614 64.843 63.100 0.216 0.000 0.763 307 P CB 0.531 32.340 31.700 0.181 0.000 0.807 308 G N 2.562 111.469 108.800 0.178 0.000 2.195 308 G HA2 -0.332 3.633 3.960 0.009 0.000 0.246 308 G HA3 -0.332 3.633 3.960 0.009 0.000 0.246 308 G C 0.915 175.910 174.900 0.159 0.000 0.984 308 G CA 0.200 45.394 45.100 0.157 0.000 0.633 308 G HN 0.557 nan 8.290 nan 0.000 0.525 309 I N 0.955 121.653 120.570 0.214 0.000 2.226 309 I HA 0.065 4.240 4.170 0.009 0.000 0.245 309 I C 2.911 179.154 176.117 0.209 0.000 1.100 309 I CA 2.190 63.647 61.300 0.261 0.000 1.374 309 I CB -0.194 37.982 38.000 0.293 0.000 1.057 309 I HN 0.364 nan 8.210 nan 0.000 0.413 310 A N 0.161 123.070 122.820 0.148 0.000 1.898 310 A HA -0.229 4.096 4.320 0.009 0.000 0.216 310 A C 1.923 179.561 177.584 0.090 0.000 1.181 310 A CA 1.981 54.089 52.037 0.119 0.000 0.620 310 A CB -0.655 18.400 19.000 0.092 0.000 0.819 310 A HN 0.425 nan 8.150 nan 0.000 0.442 311 D N -0.735 119.703 120.400 0.064 0.000 2.117 311 D HA -0.137 4.508 4.640 0.009 0.000 0.197 311 D C 2.113 178.408 176.300 -0.010 0.000 0.987 311 D CA 1.467 55.482 54.000 0.025 0.000 0.829 311 D CB -0.241 40.566 40.800 0.013 0.000 0.961 311 D HN 0.365 nan 8.370 nan 0.000 0.460 312 R N 0.203 120.682 120.500 -0.035 0.000 2.075 312 R HA -0.006 4.340 4.340 0.009 0.000 0.232 312 R C 2.137 178.365 176.300 -0.119 0.000 1.126 312 R CA 0.915 56.899 56.100 -0.193 0.000 0.963 312 R CB -0.399 29.634 30.300 -0.445 0.000 0.858 312 R HN 0.035 nan 8.270 nan 0.000 0.435 313 M N 0.462 120.130 119.600 0.113 0.000 2.080 313 M HA -0.191 4.294 4.480 0.009 0.000 0.260 313 M C 2.118 178.495 176.300 0.128 0.000 1.068 313 M CA 1.676 57.114 55.300 0.231 0.000 1.109 313 M CB -0.962 31.793 32.600 0.258 0.000 1.342 313 M HN 0.286 nan 8.290 nan 0.000 0.405 314 Q N 0.709 120.557 119.800 0.080 0.000 2.084 314 Q HA -0.199 4.146 4.340 0.009 0.000 0.202 314 Q C 1.996 178.006 176.000 0.017 0.000 0.978 314 Q CA 1.725 57.562 55.803 0.055 0.000 0.844 314 Q CB -0.312 28.451 28.738 0.041 0.000 0.898 314 Q HN 0.547 nan 8.270 nan 0.000 0.426 315 K N -0.008 120.380 120.400 -0.021 0.000 2.032 315 K HA -0.165 4.161 4.320 0.009 0.000 0.209 315 K C 1.741 178.310 176.600 -0.052 0.000 1.048 315 K CA 1.449 57.705 56.287 -0.052 0.000 0.927 315 K CB 0.087 32.531 32.500 -0.093 0.000 0.712 315 K HN 0.068 nan 8.250 nan 0.000 0.441 316 E N 0.631 120.797 120.200 -0.057 0.000 2.107 316 E HA -0.109 4.246 4.350 0.009 0.000 0.191 316 E C 2.118 178.760 176.600 0.069 0.000 0.982 316 E CA 0.967 57.344 56.400 -0.038 0.000 0.809 316 E CB -0.071 29.553 29.700 -0.126 0.000 0.756 316 E HN 0.455 nan 8.360 nan 0.000 0.459 317 I N 1.010 121.646 120.570 0.109 0.000 2.439 317 I HA -0.178 3.997 4.170 0.009 0.000 0.251 317 I C 2.205 178.332 176.117 0.017 0.000 1.139 317 I CA 0.917 62.290 61.300 0.122 0.000 1.438 317 I CB -0.315 37.809 38.000 0.206 0.000 1.085 317 I HN 0.012 nan 8.210 nan 0.000 0.427 318 T N 0.932 115.480 114.554 -0.010 0.000 2.788 318 T HA -0.158 4.197 4.350 0.009 0.000 0.268 318 T C 2.065 176.731 174.700 -0.056 0.000 1.044 318 T CA 1.473 63.544 62.100 -0.048 0.000 1.139 318 T CB -0.227 68.618 68.868 -0.038 0.000 0.867 318 T HN 0.488 nan 8.240 nan 0.000 0.454 319 A N 0.784 123.576 122.820 -0.047 0.000 2.015 319 A HA 0.087 4.413 4.320 0.009 0.000 0.219 319 A C 2.183 179.711 177.584 -0.094 0.000 1.163 319 A CA 1.040 53.043 52.037 -0.056 0.000 0.646 319 A CB -0.566 18.409 19.000 -0.043 0.000 0.806 319 A HN 0.498 nan 8.150 nan 0.000 0.448 320 L N -1.958 119.184 121.223 -0.136 0.000 2.307 320 L HA 0.209 4.554 4.340 0.009 0.000 0.211 320 L C 1.139 177.849 176.870 -0.266 0.000 1.099 320 L CA 0.698 55.341 54.840 -0.328 0.000 0.816 320 L CB 0.034 41.762 42.059 -0.552 0.000 0.952 320 L HN 0.349 nan 8.230 nan 0.000 0.455 321 A N -0.798 121.949 122.820 -0.123 0.000 2.984 321 A HA 0.471 4.796 4.320 0.009 0.000 0.320 321 A C -2.152 175.350 177.584 -0.137 0.000 1.142 321 A CA -0.791 51.194 52.037 -0.086 0.000 0.772 321 A CB 0.259 19.175 19.000 -0.140 0.000 1.195 321 A HN -0.109 nan 8.150 nan 0.000 0.459 322 P HA -0.175 nan 4.420 nan 0.000 0.221 322 P C 1.759 179.009 177.300 -0.084 0.000 1.145 322 P CA 1.942 64.998 63.100 -0.074 0.000 0.795 322 P CB 0.186 31.858 31.700 -0.046 0.000 0.775 323 S N -1.232 114.408 115.700 -0.101 0.000 2.469 323 S HA -0.134 4.342 4.470 0.009 0.000 0.238 323 S C 1.665 176.191 174.600 -0.123 0.000 0.998 323 S CA 1.681 59.825 58.200 -0.093 0.000 0.957 323 S CB -1.872 61.281 63.200 -0.078 0.000 0.764 323 S HN 0.308 nan 8.310 nan 0.000 0.514 324 T N -0.000 114.437 114.554 -0.195 0.000 3.188 324 T HA 0.281 4.636 4.350 0.009 0.000 0.250 324 T C 1.544 176.192 174.700 -0.087 0.000 1.077 324 T CA 0.260 62.251 62.100 -0.182 0.000 0.967 324 T CB -0.668 68.002 68.868 -0.330 0.000 1.006 324 T HN 0.662 nan 8.240 nan 0.000 0.552 325 M N 0.602 120.162 119.600 -0.066 0.000 2.202 325 M HA 0.046 4.531 4.480 0.009 0.000 0.262 325 M C 1.711 177.998 176.300 -0.021 0.000 1.063 325 M CA 1.609 56.885 55.300 -0.039 0.000 1.097 325 M CB -0.683 31.896 32.600 -0.034 0.000 1.382 325 M HN 0.034 nan 8.290 nan 0.000 0.413 326 K N 0.594 120.984 120.400 -0.016 0.000 2.374 326 K HA 0.313 4.638 4.320 0.009 0.000 0.196 326 K C -0.279 176.326 176.600 0.009 0.000 1.023 326 K CA -0.246 56.040 56.287 -0.002 0.000 1.103 326 K CB 0.437 32.937 32.500 0.000 0.000 0.848 326 K HN 0.289 nan 8.250 nan 0.000 0.528 327 I N 2.523 123.099 120.570 0.010 0.000 2.342 327 I HA 0.113 4.288 4.170 0.009 0.000 0.291 327 I C 0.166 176.310 176.117 0.045 0.000 1.010 327 I CA -0.535 60.784 61.300 0.032 0.000 1.308 327 I CB 0.838 38.862 38.000 0.040 0.000 1.400 327 I HN -0.116 nan 8.210 nan 0.000 0.488 328 K N 5.937 126.366 120.400 0.050 0.000 2.205 328 K HA 0.427 4.753 4.320 0.009 0.000 0.279 328 K C -0.044 176.598 176.600 0.071 0.000 1.027 328 K CA -0.853 55.466 56.287 0.054 0.000 0.932 328 K CB 1.636 34.163 32.500 0.045 0.000 1.032 328 K HN 0.351 nan 8.250 nan 0.000 0.466 329 I N 3.456 124.072 120.570 0.077 0.000 2.692 329 I HA 0.002 4.177 4.170 0.009 0.000 0.284 329 I C 0.690 176.851 176.117 0.073 0.000 1.159 329 I CA -0.315 61.037 61.300 0.087 0.000 1.423 329 I CB 0.170 38.229 38.000 0.099 0.000 1.380 329 I HN 0.283 nan 8.210 nan 0.000 0.580 330 I N 5.491 126.103 120.570 0.071 0.000 2.301 330 I HA 0.265 4.440 4.170 0.009 0.000 0.292 330 I C 0.555 176.706 176.117 0.058 0.000 1.046 330 I CA -0.444 60.892 61.300 0.060 0.000 1.282 330 I CB 0.589 38.622 38.000 0.055 0.000 1.409 330 I HN 0.558 nan 8.210 nan 0.000 0.484 331 A N 8.990 131.844 122.820 0.056 0.000 2.802 331 A HA 0.684 5.009 4.320 0.009 0.000 0.344 331 A C -2.428 175.185 177.584 0.049 0.000 1.215 331 A CA -1.235 50.835 52.037 0.055 0.000 0.821 331 A CB -0.039 18.999 19.000 0.064 0.000 1.099 331 A HN 0.426 nan 8.150 nan 0.000 0.479 332 P HA 0.145 nan 4.420 nan 0.000 0.268 332 P C -1.742 175.587 177.300 0.048 0.000 1.204 332 P CA -0.985 62.143 63.100 0.047 0.000 0.768 332 P CB 0.661 32.390 31.700 0.048 0.000 0.842 333 P HA -0.145 nan 4.420 nan 0.000 0.218 333 P C 0.436 177.777 177.300 0.069 0.000 1.149 333 P CA 1.510 64.642 63.100 0.053 0.000 0.817 333 P CB 0.209 31.939 31.700 0.051 0.000 0.785 334 E N -0.167 120.083 120.200 0.084 0.000 2.403 334 E HA 0.021 4.376 4.350 0.009 0.000 0.188 334 E C 1.824 178.495 176.600 0.118 0.000 1.056 334 E CA -0.227 56.250 56.400 0.129 0.000 0.892 334 E CB -0.254 29.533 29.700 0.145 0.000 1.049 334 E HN 0.392 nan 8.360 nan 0.000 0.465 335 R N 0.836 121.369 120.500 0.056 0.000 2.237 335 R HA -0.065 4.280 4.340 0.009 0.000 0.219 335 R C 1.511 177.774 176.300 -0.062 0.000 1.080 335 R CA 0.838 56.947 56.100 0.016 0.000 0.995 335 R CB -0.174 30.133 30.300 0.011 0.000 0.875 335 R HN -0.017 nan 8.270 nan 0.000 0.462 336 K N 0.069 120.379 120.400 -0.150 0.000 2.209 336 K HA -0.122 4.203 4.320 0.009 0.000 0.204 336 K C 0.233 176.437 176.600 -0.661 0.000 1.048 336 K CA 1.337 57.356 56.287 -0.447 0.000 0.940 336 K CB 0.074 32.179 32.500 -0.658 0.000 0.729 336 K HN 0.348 nan 8.250 nan 0.000 0.451 337 Y N -1.191 119.138 120.300 0.048 0.000 2.675 337 Y HA 0.080 4.635 4.550 0.008 0.000 0.248 337 Y C 1.701 177.688 175.900 0.145 0.000 1.161 337 Y CA -0.365 57.792 58.100 0.095 0.000 1.203 337 Y CB 0.367 38.877 38.460 0.084 0.000 1.262 337 Y HN 0.007 nan 8.280 nan 0.000 0.544 338 S N -1.437 114.365 115.700 0.170 0.000 2.402 338 S HA -0.140 4.335 4.470 0.009 0.000 0.229 338 S C 1.842 176.508 174.600 0.110 0.000 1.021 338 S CA 1.216 59.497 58.200 0.136 0.000 0.974 338 S CB -0.886 62.357 63.200 0.072 0.000 0.800 338 S HN 0.199 nan 8.310 nan 0.000 0.484 339 V N 0.478 120.452 119.914 0.100 0.000 2.255 339 V HA -0.169 3.956 4.120 0.009 0.000 0.247 339 V C 2.180 178.319 176.094 0.076 0.000 1.051 339 V CA 2.090 64.428 62.300 0.064 0.000 1.018 339 V CB -1.054 30.806 31.823 0.062 0.000 0.641 339 V HN 0.742 nan 8.190 nan 0.000 0.445 340 W N 0.469 121.797 121.300 0.047 0.000 2.355 340 W HA -0.167 4.498 4.660 0.007 0.000 0.309 340 W C 2.264 178.804 176.519 0.035 0.000 1.206 340 W CA 1.874 59.247 57.345 0.046 0.000 1.284 340 W CB -0.233 29.274 29.460 0.078 0.000 1.145 340 W HN 0.177 nan 8.180 nan 0.000 0.502 341 I N 0.556 121.281 120.570 0.258 0.000 2.208 341 I HA -0.249 3.926 4.170 0.009 0.000 0.245 341 I C 2.632 178.670 176.117 -0.132 0.000 1.097 341 I CA 1.618 62.971 61.300 0.090 0.000 1.363 341 I CB -1.289 36.847 38.000 0.226 0.000 1.051 341 I HN 0.193 nan 8.210 nan 0.000 0.413 342 G N 0.413 109.167 108.800 -0.076 0.000 2.422 342 G HA2 -0.182 3.783 3.960 0.009 0.000 0.218 342 G HA3 -0.182 3.783 3.960 0.009 0.000 0.218 342 G C 1.712 176.501 174.900 -0.186 0.000 1.146 342 G CA 0.827 45.887 45.100 -0.068 0.000 0.769 342 G HN 0.507 nan 8.290 nan 0.000 0.547 343 G N 0.289 108.899 108.800 -0.316 0.000 2.402 343 G HA2 -0.169 3.796 3.960 0.009 0.000 0.216 343 G HA3 -0.169 3.796 3.960 0.009 0.000 0.216 343 G C 2.059 176.621 174.900 -0.563 0.000 1.162 343 G CA 1.476 46.316 45.100 -0.433 0.000 0.777 343 G HN 0.476 nan 8.290 nan 0.000 0.539 344 S N 0.164 115.410 115.700 -0.756 0.000 2.370 344 S HA -0.085 4.390 4.470 0.009 0.000 0.226 344 S C 2.408 176.799 174.600 -0.347 0.000 1.033 344 S CA 1.170 58.998 58.200 -0.620 0.000 1.011 344 S CB -0.282 62.459 63.200 -0.764 0.000 0.852 344 S HN 0.376 nan 8.310 nan 0.000 0.457 345 I N 0.883 121.280 120.570 -0.288 0.000 2.113 345 I HA -0.171 4.004 4.170 0.009 0.000 0.238 345 I C 2.374 178.303 176.117 -0.313 0.000 1.070 345 I CA 1.102 62.267 61.300 -0.224 0.000 1.332 345 I CB -0.455 37.446 38.000 -0.164 0.000 1.044 345 I HN 0.324 nan 8.210 nan 0.000 0.402 346 L N 1.347 122.329 121.223 -0.402 0.000 1.989 346 L HA -0.190 4.155 4.340 0.009 0.000 0.211 346 L C 2.433 178.796 176.870 -0.846 0.000 1.071 346 L CA 2.324 56.806 54.840 -0.596 0.000 0.749 346 L CB -0.806 40.886 42.059 -0.613 0.000 0.890 346 L HN 0.218 nan 8.230 nan 0.000 0.431 347 A N -2.138 120.160 122.820 -0.869 0.000 2.168 347 A HA -0.058 4.267 4.320 0.009 0.000 0.215 347 A C 2.253 179.704 177.584 -0.222 0.000 1.152 347 A CA 1.384 52.950 52.037 -0.784 0.000 0.716 347 A CB -0.576 18.157 19.000 -0.445 0.000 0.794 347 A HN 0.523 nan 8.150 nan 0.000 0.465 348 S N -0.516 115.063 115.700 -0.201 0.000 2.496 348 S HA 0.219 4.695 4.470 0.009 0.000 0.224 348 S C 0.591 175.162 174.600 -0.049 0.000 0.996 348 S CA -0.029 58.130 58.200 -0.068 0.000 0.927 348 S CB -0.230 62.925 63.200 -0.075 0.000 0.774 348 S HN 0.488 nan 8.310 nan 0.000 0.524 349 L N 1.773 122.934 121.223 -0.103 0.000 2.375 349 L HA 0.239 4.584 4.340 0.009 0.000 0.271 349 L C 1.695 178.568 176.870 0.005 0.000 1.107 349 L CA -0.471 54.328 54.840 -0.070 0.000 0.806 349 L CB 0.913 42.892 42.059 -0.134 0.000 1.146 349 L HN 0.179 nan 8.230 nan 0.000 0.447 350 S N -0.668 115.033 115.700 0.002 0.000 2.399 350 S HA -0.218 4.257 4.470 0.009 0.000 0.231 350 S C 1.782 176.389 174.600 0.011 0.000 1.022 350 S CA 1.615 59.829 58.200 0.023 0.000 0.983 350 S CB -0.420 62.785 63.200 0.008 0.000 0.803 350 S HN 0.827 nan 8.310 nan 0.000 0.480 351 T N 0.129 114.669 114.554 -0.024 0.000 2.946 351 T HA -0.030 4.325 4.350 0.009 0.000 0.271 351 T C 1.016 175.679 174.700 -0.060 0.000 1.104 351 T CA 1.074 63.143 62.100 -0.052 0.000 1.114 351 T CB -0.678 68.135 68.868 -0.091 0.000 0.867 351 T HN 0.498 nan 8.240 nan 0.000 0.513 352 F N 0.997 120.806 119.950 -0.234 0.000 2.664 352 F HA 0.246 4.777 4.527 0.008 0.000 0.296 352 F C 2.277 177.890 175.800 -0.312 0.000 1.125 352 F CA 0.597 58.366 58.000 -0.385 0.000 1.444 352 F CB -0.259 38.447 39.000 -0.489 0.000 1.114 352 F HN 0.216 nan 8.300 nan 0.000 0.576 353 Q N 0.715 120.504 119.800 -0.019 0.000 2.135 353 Q HA -0.302 4.043 4.340 0.009 0.000 0.204 353 Q C 2.128 178.141 176.000 0.023 0.000 0.981 353 Q CA 2.338 58.216 55.803 0.126 0.000 0.856 353 Q CB -0.321 28.497 28.738 0.133 0.000 0.902 353 Q HN 0.702 nan 8.270 nan 0.000 0.425 354 Q N -0.869 118.874 119.800 -0.095 0.000 2.297 354 Q HA -0.119 4.226 4.340 0.009 0.000 0.204 354 Q C 1.772 177.667 176.000 -0.176 0.000 0.962 354 Q CA 1.310 57.058 55.803 -0.090 0.000 0.879 354 Q CB -0.141 28.550 28.738 -0.079 0.000 0.947 354 Q HN 0.443 nan 8.270 nan 0.000 0.462 355 M N -0.389 118.927 119.600 -0.473 0.000 2.334 355 M HA 0.073 4.558 4.480 0.009 0.000 0.266 355 M C -0.083 175.965 176.300 -0.419 0.000 1.082 355 M CA 0.356 55.279 55.300 -0.628 0.000 1.141 355 M CB 0.052 31.886 32.600 -1.276 0.000 1.380 355 M HN 0.147 nan 8.290 nan 0.000 0.440 356 W N 1.540 122.572 121.300 -0.446 0.000 2.274 356 W HA 0.080 4.745 4.660 0.009 0.000 0.345 356 W C -0.174 176.385 176.519 0.068 0.000 1.265 356 W CA -0.522 56.755 57.345 -0.113 0.000 1.293 356 W CB 0.034 29.455 29.460 -0.065 0.000 1.175 356 W HN 0.012 nan 8.180 nan 0.000 0.577 357 I N 3.360 124.216 120.570 0.477 0.000 2.352 357 I HA 0.097 4.272 4.170 0.009 0.000 0.290 357 I C 0.920 177.293 176.117 0.427 0.000 1.036 357 I CA -0.408 61.127 61.300 0.391 0.000 1.336 357 I CB 0.238 38.502 38.000 0.440 0.000 1.407 357 I HN 0.353 nan 8.210 nan 0.000 0.497 358 T N 1.786 116.487 114.554 0.245 0.000 2.874 358 T HA 0.228 4.583 4.350 0.009 0.000 0.281 358 T C 0.944 175.660 174.700 0.027 0.000 0.994 358 T CA -0.830 61.372 62.100 0.169 0.000 1.015 358 T CB 1.809 70.726 68.868 0.081 0.000 1.028 358 T HN 0.498 nan 8.240 nan 0.000 0.523 359 K N 0.509 120.933 120.400 0.039 0.000 2.103 359 K HA -0.194 4.131 4.320 0.009 0.000 0.207 359 K C 2.367 178.885 176.600 -0.136 0.000 1.048 359 K CA 1.924 58.112 56.287 -0.165 0.000 0.930 359 K CB -0.684 31.835 32.500 0.032 0.000 0.716 359 K HN 0.824 nan 8.250 nan 0.000 0.444 360 Q N 0.293 120.061 119.800 -0.053 0.000 2.084 360 Q HA -0.173 4.172 4.340 0.009 0.000 0.202 360 Q C 1.697 177.662 176.000 -0.059 0.000 0.978 360 Q CA 1.913 57.690 55.803 -0.043 0.000 0.844 360 Q CB -0.029 28.698 28.738 -0.018 0.000 0.898 360 Q HN 0.488 nan 8.270 nan 0.000 0.426 361 E N -0.778 119.392 120.200 -0.049 0.000 2.106 361 E HA -0.212 4.143 4.350 0.009 0.000 0.192 361 E C 1.678 178.225 176.600 -0.088 0.000 0.984 361 E CA 1.138 57.515 56.400 -0.037 0.000 0.806 361 E CB -0.183 29.530 29.700 0.022 0.000 0.750 361 E HN 0.453 nan 8.360 nan 0.000 0.458 362 Y N 2.151 122.253 120.300 -0.329 0.000 2.163 362 Y HA -0.219 4.330 4.550 -0.003 0.000 0.288 362 Y C 1.726 177.471 175.900 -0.259 0.000 1.136 362 Y CA 1.725 59.579 58.100 -0.410 0.000 1.147 362 Y CB -0.031 37.805 38.460 -1.039 0.000 0.987 362 Y HN -0.055 nan 8.280 nan 0.000 0.509 363 D N 0.136 120.429 120.400 -0.179 0.000 2.149 363 D HA -0.221 4.424 4.640 0.009 0.000 0.198 363 D C 2.024 178.211 176.300 -0.188 0.000 0.990 363 D CA 1.866 55.769 54.000 -0.162 0.000 0.839 363 D CB -0.326 40.438 40.800 -0.060 0.000 0.948 363 D HN 0.807 nan 8.370 nan 0.000 0.460 364 E N 0.014 120.122 120.200 -0.154 0.000 2.170 364 E HA 0.065 4.420 4.350 0.009 0.000 0.191 364 E C 1.646 178.162 176.600 -0.139 0.000 0.981 364 E CA 0.972 57.302 56.400 -0.117 0.000 0.830 364 E CB 0.069 29.726 29.700 -0.072 0.000 0.775 364 E HN 0.154 nan 8.360 nan 0.000 0.470 365 A N 0.989 123.701 122.820 -0.181 0.000 2.259 365 A HA 0.516 4.841 4.320 0.009 0.000 0.213 365 A C 1.172 178.620 177.584 -0.227 0.000 1.209 365 A CA 0.524 52.469 52.037 -0.153 0.000 0.910 365 A CB 0.235 19.183 19.000 -0.087 0.000 0.946 365 A HN 0.475 nan 8.150 nan 0.000 0.497 366 G N -0.374 108.160 108.800 -0.443 0.000 2.782 366 G HA2 -0.156 3.810 3.960 0.009 0.000 0.228 366 G HA3 -0.156 3.810 3.960 0.009 0.000 0.228 366 G C -1.553 173.121 174.900 -0.376 0.000 1.372 366 G CA -0.205 44.538 45.100 -0.595 0.000 0.862 366 G HN 0.075 nan 8.290 nan 0.000 0.547 367 P HA -0.073 nan 4.420 nan 0.000 0.219 367 P C 2.098 179.474 177.300 0.128 0.000 1.146 367 P CA 2.359 65.577 63.100 0.196 0.000 0.808 367 P CB -0.170 31.643 31.700 0.188 0.000 0.779 368 S N -1.069 114.657 115.700 0.044 0.000 2.507 368 S HA -0.129 4.346 4.470 0.009 0.000 0.235 368 S C 1.821 176.480 174.600 0.097 0.000 0.988 368 S CA 0.390 58.626 58.200 0.060 0.000 0.944 368 S CB -1.483 61.724 63.200 0.011 0.000 0.762 368 S HN -0.007 nan 8.310 nan 0.000 0.526 369 I N 1.608 122.229 120.570 0.085 0.000 2.423 369 I HA -0.098 4.077 4.170 0.009 0.000 0.254 369 I C 2.252 178.458 176.117 0.149 0.000 1.151 369 I CA 0.783 62.147 61.300 0.106 0.000 1.421 369 I CB -0.517 37.539 38.000 0.092 0.000 1.079 369 I HN 0.279 nan 8.210 nan 0.000 0.431 370 V N -0.017 119.998 119.914 0.168 0.000 2.594 370 V HA -0.340 3.785 4.120 0.009 0.000 0.253 370 V C 2.471 178.645 176.094 0.134 0.000 1.069 370 V CA 2.424 64.807 62.300 0.138 0.000 1.082 370 V CB -0.801 31.106 31.823 0.140 0.000 0.680 370 V HN 0.726 nan 8.190 nan 0.000 0.469 371 H N -0.097 119.020 119.070 0.078 0.000 2.428 371 H HA -0.024 4.537 4.556 0.008 0.000 0.296 371 H C 2.369 177.751 175.328 0.091 0.000 1.062 371 H CA 1.468 57.556 56.048 0.066 0.000 1.350 371 H CB 0.113 29.892 29.762 0.028 0.000 1.403 371 H HN 0.268 nan 8.280 nan 0.000 0.533 372 R N 0.468 121.074 120.500 0.178 0.000 2.062 372 R HA -0.003 4.342 4.340 0.009 0.000 0.229 372 R C 1.760 178.205 176.300 0.242 0.000 1.128 372 R CA 1.017 57.218 56.100 0.167 0.000 0.960 372 R CB -0.174 30.214 30.300 0.147 0.000 0.855 372 R HN 0.333 nan 8.270 nan 0.000 0.432 373 K N -0.282 120.235 120.400 0.195 0.000 2.334 373 K HA 0.156 4.481 4.320 0.009 0.000 0.195 373 K C 0.253 176.936 176.600 0.138 0.000 1.045 373 K CA 0.245 56.641 56.287 0.181 0.000 1.004 373 K CB 0.576 33.163 32.500 0.146 0.000 0.837 373 K HN 0.046 nan 8.250 nan 0.000 0.510 374 C N 2.423 121.767 119.300 0.074 0.000 2.362 374 C HA 0.531 4.996 4.460 0.009 0.000 0.309 374 C C -0.431 174.624 174.990 0.108 0.000 1.110 374 C CA -1.050 57.870 59.018 -0.162 0.000 1.485 374 C CB -1.532 25.936 27.740 -0.454 0.000 1.949 374 C HN 0.357 nan 8.230 nan 0.000 0.419 375 F N 0.000 119.970 119.950 0.034 0.000 2.286 375 F HA 0.000 4.532 4.527 0.008 0.000 0.279 375 F CA 0.000 58.042 58.000 0.070 0.000 1.383 375 F CB 0.000 39.019 39.000 0.032 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574