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 1qz6_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRXXXXX XXXXXXDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEXG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGPSIVHRKC F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.732 174.700 0.054 0.000 1.109 5 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 5 T CB 0.000 68.820 68.868 -0.079 0.000 0.612 6 T N 2.312 116.946 114.554 0.133 0.000 2.807 6 T HA 0.785 5.217 4.350 0.137 0.000 0.279 6 T C 0.464 175.362 174.700 0.330 0.000 0.993 6 T CA -0.239 62.006 62.100 0.241 0.000 0.970 6 T CB 1.308 70.347 68.868 0.286 0.000 0.950 6 T HN 1.138 nan 8.240 nan 0.000 0.441 7 A N 3.544 126.511 122.820 0.245 0.000 2.322 7 A HA 0.736 5.138 4.320 0.137 0.000 0.269 7 A C -0.170 177.529 177.584 0.191 0.000 1.094 7 A CA -0.555 51.602 52.037 0.200 0.000 0.807 7 A CB 0.143 19.327 19.000 0.308 0.000 1.047 7 A HN 0.841 nan 8.150 nan 0.000 0.487 8 L N 1.320 122.598 121.223 0.091 0.000 2.334 8 L HA 0.591 5.013 4.340 0.137 0.000 0.275 8 L C -0.786 176.113 176.870 0.048 0.000 1.036 8 L CA -0.890 53.938 54.840 -0.019 0.000 0.807 8 L CB 1.741 43.740 42.059 -0.099 0.000 1.231 8 L HN 0.384 nan 8.230 nan 0.000 0.438 9 V N 1.033 120.961 119.914 0.024 0.000 2.407 9 V HA 0.335 4.537 4.120 0.137 0.000 0.291 9 V C -0.632 175.546 176.094 0.139 0.000 1.018 9 V CA -0.484 61.798 62.300 -0.030 0.000 0.842 9 V CB 1.618 33.178 31.823 -0.438 0.000 0.996 9 V HN 0.822 nan 8.190 nan 0.000 0.426 10 C N 3.501 122.846 119.300 0.075 0.000 2.340 10 C HA 0.587 5.130 4.460 0.137 0.000 0.323 10 C C -0.200 174.866 174.990 0.127 0.000 1.260 10 C CA -0.583 58.499 59.018 0.107 0.000 1.464 10 C CB 0.938 28.681 27.740 0.005 0.000 2.156 10 C HN 0.926 nan 8.230 nan 0.000 0.476 11 D N 2.750 123.263 120.400 0.188 0.000 2.461 11 D HA 0.237 4.959 4.640 0.137 0.000 0.240 11 D C -0.471 175.874 176.300 0.075 0.000 1.094 11 D CA -0.076 54.011 54.000 0.144 0.000 0.868 11 D CB 0.287 41.221 40.800 0.224 0.000 1.062 11 D HN 0.551 nan 8.370 nan 0.000 0.530 12 N N 2.178 120.916 118.700 0.064 0.000 2.414 12 N HA 0.565 5.388 4.740 0.137 0.000 0.256 12 N C 0.146 175.645 175.510 -0.018 0.000 1.029 12 N CA -0.505 52.545 53.050 0.001 0.000 0.948 12 N CB 1.784 40.290 38.487 0.031 0.000 1.102 12 N HN 0.400 nan 8.380 nan 0.000 0.496 13 G N -0.131 108.640 108.800 -0.049 0.000 2.552 13 G HA2 0.201 4.243 3.960 0.137 0.000 0.324 13 G HA3 0.201 4.243 3.960 0.137 0.000 0.324 13 G C 0.498 175.369 174.900 -0.048 0.000 1.217 13 G CA -0.579 44.499 45.100 -0.037 0.000 0.989 13 G HN 0.461 nan 8.290 nan 0.000 0.490 14 S N -0.530 115.147 115.700 -0.039 0.000 2.383 14 S HA -0.062 4.490 4.470 0.137 0.000 0.227 14 S C 2.183 176.780 174.600 -0.005 0.000 1.026 14 S CA 1.536 59.711 58.200 -0.042 0.000 0.981 14 S CB -0.071 63.084 63.200 -0.075 0.000 0.818 14 S HN 0.803 nan 8.310 nan 0.000 0.472 15 G N -0.247 108.545 108.800 -0.013 0.000 2.720 15 G HA2 0.434 4.477 3.960 0.137 0.000 0.204 15 G HA3 0.434 4.477 3.960 0.137 0.000 0.204 15 G C 0.189 175.104 174.900 0.025 0.000 1.113 15 G CA -0.148 44.976 45.100 0.040 0.000 0.805 15 G HN 0.320 nan 8.290 nan 0.000 0.536 16 L N 1.181 122.375 121.223 -0.048 0.000 2.408 16 L HA 0.505 4.927 4.340 0.137 0.000 0.268 16 L C -0.848 175.891 176.870 -0.219 0.000 0.986 16 L CA -1.029 53.736 54.840 -0.126 0.000 0.820 16 L CB 2.991 45.008 42.059 -0.069 0.000 1.303 16 L HN -0.226 nan 8.230 nan 0.000 0.411 17 V N 2.448 122.076 119.914 -0.477 0.000 2.498 17 V HA 0.310 4.512 4.120 0.137 0.000 0.279 17 V C -0.233 175.592 176.094 -0.448 0.000 1.048 17 V CA -0.506 61.456 62.300 -0.563 0.000 0.967 17 V CB 1.386 32.530 31.823 -1.133 0.000 0.988 17 V HN 0.577 nan 8.190 nan 0.000 0.473 18 K N 3.719 123.994 120.400 -0.208 0.000 2.450 18 K HA 0.813 5.215 4.320 0.137 0.000 0.257 18 K C -0.510 176.030 176.600 -0.101 0.000 0.953 18 K CA 0.041 56.215 56.287 -0.188 0.000 0.844 18 K CB 1.954 34.427 32.500 -0.046 0.000 1.103 18 K HN 0.883 nan 8.250 nan 0.000 0.429 19 A N 1.525 124.217 122.820 -0.212 0.000 2.515 19 A HA 0.962 5.364 4.320 0.137 0.000 0.296 19 A C -0.412 177.080 177.584 -0.154 0.000 1.094 19 A CA -0.203 51.823 52.037 -0.019 0.000 0.718 19 A CB 1.782 20.765 19.000 -0.029 0.000 1.307 19 A HN 0.712 nan 8.150 nan 0.000 0.408 20 G N -0.758 108.082 108.800 0.067 0.000 2.335 20 G HA2 0.525 4.567 3.960 0.137 0.000 0.291 20 G HA3 0.525 4.567 3.960 0.137 0.000 0.291 20 G C -1.816 173.060 174.900 -0.040 0.000 1.261 20 G CA -0.615 44.459 45.100 -0.043 0.000 0.871 20 G HN 0.670 nan 8.290 nan 0.000 0.491 21 F N 1.362 121.535 119.950 0.371 0.000 2.469 21 F HA 0.709 5.226 4.527 -0.017 0.000 0.332 21 F C 0.935 176.876 175.800 0.235 0.000 1.103 21 F CA -0.229 57.905 58.000 0.223 0.000 0.979 21 F CB 2.135 41.209 39.000 0.122 0.000 1.137 21 F HN 0.678 nan 8.300 nan 0.000 0.463 22 A N 1.785 124.765 122.820 0.267 0.000 2.540 22 A HA 0.433 4.835 4.320 0.137 0.000 0.239 22 A C 1.246 178.921 177.584 0.152 0.000 1.061 22 A CA 0.816 52.918 52.037 0.109 0.000 0.758 22 A CB -0.691 18.371 19.000 0.103 0.000 0.991 22 A HN 1.614 nan 8.150 nan 0.000 0.502 23 G N 1.979 110.830 108.800 0.086 0.000 2.234 23 G HA2 -0.197 3.845 3.960 0.137 0.000 0.235 23 G HA3 -0.197 3.845 3.960 0.137 0.000 0.235 23 G C 0.042 175.033 174.900 0.151 0.000 0.997 23 G CA 0.361 45.520 45.100 0.097 0.000 0.623 23 G HN 0.822 nan 8.290 nan 0.000 0.514 24 D N 1.074 121.634 120.400 0.266 0.000 2.357 24 D HA 0.398 5.120 4.640 0.137 0.000 0.242 24 D C 1.461 177.960 176.300 0.331 0.000 1.153 24 D CA 0.234 54.408 54.000 0.290 0.000 0.918 24 D CB 0.719 41.737 40.800 0.363 0.000 1.181 24 D HN 0.334 nan 8.370 nan 0.000 0.435 25 D N -0.396 120.130 120.400 0.210 0.000 2.347 25 D HA 0.087 4.809 4.640 0.137 0.000 0.213 25 D C -0.081 176.344 176.300 0.208 0.000 0.985 25 D CA -0.047 54.069 54.000 0.194 0.000 0.879 25 D CB 0.292 41.154 40.800 0.104 0.000 0.919 25 D HN 0.260 nan 8.370 nan 0.000 0.526 26 A N 0.373 123.236 122.820 0.071 0.000 2.612 26 A HA 0.563 4.965 4.320 0.137 0.000 0.293 26 A C -2.944 174.066 177.584 -0.955 0.000 1.075 26 A CA -1.351 50.507 52.037 -0.299 0.000 0.680 26 A CB 1.382 20.223 19.000 -0.264 0.000 1.279 26 A HN -0.086 nan 8.150 nan 0.000 0.411 27 P HA 0.195 nan 4.420 nan 0.000 0.271 27 P C 0.180 177.015 177.300 -0.775 0.000 1.220 27 P CA 0.024 62.125 63.100 -1.665 0.000 0.768 27 P CB 0.967 31.710 31.700 -1.595 0.000 0.848 28 R N 2.445 122.661 120.500 -0.472 0.000 2.193 28 R HA 0.127 4.549 4.340 0.137 0.000 0.213 28 R C 0.378 176.578 176.300 -0.167 0.000 1.055 28 R CA 0.716 56.689 56.100 -0.212 0.000 0.995 28 R CB 0.119 30.409 30.300 -0.018 0.000 0.893 28 R HN 0.609 nan 8.270 nan 0.000 0.459 29 A N 0.395 123.103 122.820 -0.188 0.000 2.343 29 A HA 0.574 4.976 4.320 0.137 0.000 0.308 29 A C -1.333 176.222 177.584 -0.048 0.000 1.092 29 A CA -0.564 51.464 52.037 -0.015 0.000 0.751 29 A CB 1.933 21.002 19.000 0.114 0.000 1.203 29 A HN 0.023 nan 8.150 nan 0.000 0.452 30 V N 3.616 123.553 119.914 0.039 0.000 2.524 30 V HA 0.704 4.906 4.120 0.137 0.000 0.297 30 V C -1.009 175.161 176.094 0.127 0.000 1.035 30 V CA -0.343 61.931 62.300 -0.043 0.000 0.867 30 V CB 0.615 32.386 31.823 -0.087 0.000 1.004 30 V HN 0.996 nan 8.190 nan 0.000 0.426 31 F N 3.694 123.634 119.950 -0.017 0.000 2.686 31 F HA 0.899 5.500 4.527 0.123 0.000 0.311 31 F C -3.226 172.569 175.800 -0.009 0.000 1.128 31 F CA -3.042 54.954 58.000 -0.006 0.000 0.946 31 F CB 1.385 40.388 39.000 0.005 0.000 1.336 31 F HN 0.224 nan 8.300 nan 0.000 0.457 32 P HA 0.091 nan 4.420 nan 0.000 0.268 32 P C -0.296 177.020 177.300 0.028 0.000 1.204 32 P CA -0.072 63.063 63.100 0.057 0.000 0.768 32 P CB 1.238 32.979 31.700 0.068 0.000 0.842 33 S N 3.641 119.315 115.700 -0.045 0.000 4.139 33 S HA 0.308 4.860 4.470 0.137 0.000 0.215 33 S C -0.189 174.345 174.600 -0.110 0.000 1.390 33 S CA -0.386 57.770 58.200 -0.073 0.000 0.885 33 S CB -1.681 61.472 63.200 -0.078 0.000 1.560 33 S HN 0.227 nan 8.310 nan 0.000 0.449 34 I N 2.819 123.296 120.570 -0.155 0.000 2.582 34 I HA 0.455 4.707 4.170 0.137 0.000 0.292 34 I C -0.893 175.113 176.117 -0.186 0.000 1.066 34 I CA -0.948 60.161 61.300 -0.318 0.000 1.053 34 I CB 2.399 40.172 38.000 -0.378 0.000 1.241 34 I HN 0.035 nan 8.210 nan 0.000 0.421 35 V N 3.976 123.781 119.914 -0.181 0.000 2.540 35 V HA 0.720 4.922 4.120 0.137 0.000 0.302 35 V C 0.225 176.273 176.094 -0.076 0.000 1.035 35 V CA -0.498 61.741 62.300 -0.102 0.000 0.873 35 V CB 1.884 33.659 31.823 -0.081 0.000 0.992 35 V HN 0.895 nan 8.190 nan 0.000 0.428 36 G N 3.881 112.675 108.800 -0.011 0.000 2.470 36 G HA2 0.726 4.768 3.960 0.137 0.000 0.320 36 G HA3 0.726 4.768 3.960 0.137 0.000 0.320 36 G C -0.808 174.144 174.900 0.088 0.000 1.245 36 G CA -0.693 44.423 45.100 0.027 0.000 0.935 36 G HN 0.604 nan 8.290 nan 0.000 0.476 37 R N 2.388 122.922 120.500 0.058 0.000 2.740 37 R HA 0.574 4.996 4.340 0.137 0.000 0.282 37 R C -2.527 173.815 176.300 0.071 0.000 0.969 37 R CA -1.548 54.591 56.100 0.065 0.000 0.918 37 R CB 3.140 33.458 30.300 0.029 0.000 1.175 37 R HN 0.411 nan 8.270 nan 0.000 0.464 38 P HA 0.623 nan 4.420 nan 0.000 0.285 38 P C -0.783 176.544 177.300 0.044 0.000 1.285 38 P CA -0.226 62.917 63.100 0.071 0.000 0.854 38 P CB 1.687 33.449 31.700 0.103 0.000 1.180 52 S N -1.186 114.368 115.700 -0.244 0.000 2.567 52 S HA 0.682 5.234 4.470 0.137 0.000 0.270 52 S C -1.579 172.754 174.600 -0.444 0.000 1.152 52 S CA -0.885 57.201 58.200 -0.190 0.000 0.835 52 S CB 1.303 64.455 63.200 -0.081 0.000 1.115 52 S HN 0.105 nan 8.310 nan 0.000 0.459 53 Y N -0.570 119.716 120.300 -0.023 0.000 2.576 53 Y HA 0.792 5.423 4.550 0.135 0.000 0.346 53 Y C -0.389 175.441 175.900 -0.117 0.000 1.018 53 Y CA -1.075 56.998 58.100 -0.045 0.000 1.050 53 Y CB 2.141 40.577 38.460 -0.041 0.000 1.280 53 Y HN 0.680 nan 8.280 nan 0.000 0.474 54 V N 0.997 120.869 119.914 -0.070 0.000 2.876 54 V HA 0.771 4.973 4.120 0.137 0.000 0.312 54 V C 0.441 176.369 176.094 -0.276 0.000 1.085 54 V CA -0.156 61.968 62.300 -0.295 0.000 0.945 54 V CB 1.220 32.615 31.823 -0.713 0.000 1.017 54 V HN 1.107 nan 8.190 nan 0.000 0.428 55 G N 3.337 112.060 108.800 -0.128 0.000 2.556 55 G HA2 -0.272 3.770 3.960 0.137 0.000 0.283 55 G HA3 -0.272 3.770 3.960 0.137 0.000 0.283 55 G C 0.569 175.463 174.900 -0.010 0.000 1.177 55 G CA 0.685 45.789 45.100 0.008 0.000 0.978 55 G HN 0.658 nan 8.290 nan 0.000 0.554 56 D N 0.550 120.958 120.400 0.013 0.000 2.144 56 D HA -0.049 4.673 4.640 0.137 0.000 0.199 56 D C 2.110 178.403 176.300 -0.013 0.000 0.984 56 D CA 1.455 55.463 54.000 0.013 0.000 0.834 56 D CB -0.168 40.651 40.800 0.031 0.000 0.955 56 D HN 0.640 nan 8.370 nan 0.000 0.465 57 E N 0.720 120.912 120.200 -0.012 0.000 2.110 57 E HA -0.137 4.296 4.350 0.137 0.000 0.193 57 E C 2.047 178.600 176.600 -0.079 0.000 0.988 57 E CA 0.878 57.269 56.400 -0.016 0.000 0.804 57 E CB 0.083 29.829 29.700 0.077 0.000 0.745 57 E HN 0.146 nan 8.360 nan 0.000 0.458 58 A N 0.798 123.593 122.820 -0.042 0.000 1.902 58 A HA -0.244 4.159 4.320 0.137 0.000 0.217 58 A C 2.051 179.581 177.584 -0.089 0.000 1.181 58 A CA 1.575 53.574 52.037 -0.063 0.000 0.623 58 A CB -0.515 18.468 19.000 -0.028 0.000 0.818 58 A HN 0.314 nan 8.150 nan 0.000 0.443 59 Q N -0.818 118.943 119.800 -0.064 0.000 2.170 59 Q HA -0.132 4.290 4.340 0.137 0.000 0.203 59 Q C 2.371 178.339 176.000 -0.053 0.000 0.976 59 Q CA 1.489 57.262 55.803 -0.049 0.000 0.858 59 Q CB -0.231 28.494 28.738 -0.022 0.000 0.907 59 Q HN 0.657 nan 8.270 nan 0.000 0.433 60 S N 0.444 116.103 115.700 -0.067 0.000 2.402 60 S HA -0.081 4.471 4.470 0.137 0.000 0.229 60 S C 1.247 175.785 174.600 -0.103 0.000 1.021 60 S CA 1.019 59.177 58.200 -0.071 0.000 0.974 60 S CB 0.141 63.300 63.200 -0.070 0.000 0.800 60 S HN 0.205 nan 8.310 nan 0.000 0.484 61 K N 0.792 121.095 120.400 -0.160 0.000 2.498 61 K HA 0.173 4.575 4.320 0.137 0.000 0.207 61 K C 1.630 178.147 176.600 -0.138 0.000 1.033 61 K CA -0.242 55.927 56.287 -0.197 0.000 1.138 61 K CB 0.345 32.605 32.500 -0.401 0.000 0.860 61 K HN 0.434 nan 8.250 nan 0.000 0.490 62 R N 0.150 120.596 120.500 -0.090 0.000 2.139 62 R HA -0.131 4.291 4.340 0.137 0.000 0.243 62 R C 1.844 178.119 176.300 -0.042 0.000 1.145 62 R CA 1.827 57.893 56.100 -0.057 0.000 0.976 62 R CB -0.907 29.372 30.300 -0.035 0.000 0.866 62 R HN 0.143 nan 8.270 nan 0.000 0.449 63 G N 2.189 110.964 108.800 -0.042 0.000 2.462 63 G HA2 -0.189 3.853 3.960 0.137 0.000 0.220 63 G HA3 -0.189 3.853 3.960 0.137 0.000 0.220 63 G C 1.508 176.393 174.900 -0.025 0.000 1.121 63 G CA 1.006 46.089 45.100 -0.028 0.000 0.758 63 G HN 0.620 nan 8.290 nan 0.000 0.559 64 I N -2.770 117.777 120.570 -0.038 0.000 4.082 64 I HA 0.500 4.752 4.170 0.137 0.000 0.337 64 I C -0.080 176.034 176.117 -0.006 0.000 1.352 64 I CA -0.353 60.935 61.300 -0.020 0.000 1.097 64 I CB 0.279 38.265 38.000 -0.023 0.000 1.048 64 I HN -0.152 nan 8.210 nan 0.000 0.393 65 L N 0.693 121.907 121.223 -0.016 0.000 2.323 65 L HA 0.570 4.992 4.340 0.137 0.000 0.265 65 L C -0.358 176.511 176.870 -0.001 0.000 1.012 65 L CA -0.717 54.125 54.840 0.004 0.000 0.820 65 L CB 2.126 44.185 42.059 -0.001 0.000 1.334 65 L HN -0.088 nan 8.230 nan 0.000 0.427 66 T N 3.047 117.605 114.554 0.006 0.000 2.733 66 T HA 0.488 4.920 4.350 0.137 0.000 0.294 66 T C -0.131 174.557 174.700 -0.019 0.000 0.956 66 T CA -0.362 61.738 62.100 -0.001 0.000 0.987 66 T CB 0.419 69.291 68.868 0.006 0.000 0.920 66 T HN 0.236 nan 8.240 nan 0.000 0.470 67 L N 4.474 125.674 121.223 -0.038 0.000 2.276 67 L HA 0.533 4.955 4.340 0.137 0.000 0.286 67 L C 0.375 177.175 176.870 -0.116 0.000 1.061 67 L CA -0.680 54.101 54.840 -0.098 0.000 0.807 67 L CB 0.618 42.604 42.059 -0.121 0.000 1.177 67 L HN 0.309 nan 8.230 nan 0.000 0.429 68 K N 3.246 123.542 120.400 -0.173 0.000 2.426 68 K HA 0.436 4.838 4.320 0.137 0.000 0.251 68 K C -1.349 175.100 176.600 -0.251 0.000 0.941 68 K CA -0.714 55.501 56.287 -0.119 0.000 0.808 68 K CB 2.444 34.916 32.500 -0.046 0.000 1.265 68 K HN 0.251 nan 8.250 nan 0.000 0.432 69 Y N 2.384 122.651 120.300 -0.054 0.000 2.385 69 Y HA 0.179 4.810 4.550 0.136 0.000 0.341 69 Y C -1.169 174.665 175.900 -0.110 0.000 0.965 69 Y CA -1.778 56.275 58.100 -0.078 0.000 1.180 69 Y CB 0.972 39.390 38.460 -0.069 0.000 1.139 69 Y HN 0.414 nan 8.280 nan 0.000 0.502 70 P HA -0.070 nan 4.420 nan 0.000 0.226 70 P C 0.020 177.208 177.300 -0.188 0.000 1.153 70 P CA 1.261 64.270 63.100 -0.152 0.000 0.777 70 P CB 0.857 32.409 31.700 -0.246 0.000 0.794 71 I N 0.209 120.707 120.570 -0.120 0.000 2.354 71 I HA 0.252 4.504 4.170 0.137 0.000 0.292 71 I C 0.642 176.720 176.117 -0.065 0.000 0.989 71 I CA -0.621 60.604 61.300 -0.125 0.000 1.188 71 I CB 1.819 39.746 38.000 -0.122 0.000 1.342 71 I HN -0.157 nan 8.210 nan 0.000 0.457 75 I N 2.470 123.034 120.570 -0.009 0.000 2.377 75 I HA 0.452 4.704 4.170 0.137 0.000 0.293 75 I C 0.348 176.403 176.117 -0.103 0.000 0.987 75 I CA -1.422 59.868 61.300 -0.017 0.000 1.185 75 I CB 1.377 39.389 38.000 0.019 0.000 1.341 75 I HN -0.044 nan 8.210 nan 0.000 0.455 76 I N 5.663 126.122 120.570 -0.185 0.000 2.587 76 I HA -0.027 4.225 4.170 0.137 0.000 0.284 76 I C 1.456 177.301 176.117 -0.453 0.000 1.134 76 I CA 0.412 61.429 61.300 -0.473 0.000 1.410 76 I CB 0.549 38.008 38.000 -0.901 0.000 1.392 76 I HN 0.770 nan 8.210 nan 0.000 0.545 77 T N 0.789 115.107 114.554 -0.393 0.000 2.964 77 T HA 0.084 4.516 4.350 0.137 0.000 0.250 77 T C 0.692 175.270 174.700 -0.205 0.000 0.982 77 T CA -0.196 61.782 62.100 -0.204 0.000 0.959 77 T CB 0.174 68.999 68.868 -0.073 0.000 1.141 77 T HN 0.432 nan 8.240 nan 0.000 0.494 78 N N 0.116 118.641 118.700 -0.291 0.000 2.621 78 N HA 0.256 5.078 4.740 0.137 0.000 0.237 78 N C -0.517 174.856 175.510 -0.229 0.000 0.997 78 N CA -0.737 52.220 53.050 -0.155 0.000 0.918 78 N CB 0.520 38.952 38.487 -0.093 0.000 1.122 78 N HN 0.384 nan 8.380 nan 0.000 0.510 79 W N 1.611 122.909 121.300 -0.003 0.000 2.436 79 W HA 0.018 4.760 4.660 0.136 0.000 0.284 79 W C 1.576 178.102 176.519 0.012 0.000 1.225 79 W CA 0.168 57.518 57.345 0.008 0.000 1.271 79 W CB 0.340 29.835 29.460 0.058 0.000 1.114 79 W HN 0.437 nan 8.180 nan 0.000 0.559 80 D N 0.210 120.735 120.400 0.209 0.000 2.117 80 D HA -0.166 4.556 4.640 0.137 0.000 0.197 80 D C 1.433 177.769 176.300 0.060 0.000 0.987 80 D CA 1.570 55.649 54.000 0.130 0.000 0.829 80 D CB -0.504 40.352 40.800 0.095 0.000 0.961 80 D HN 0.109 nan 8.370 nan 0.000 0.460 81 D N -0.131 120.267 120.400 -0.003 0.000 2.149 81 D HA -0.092 4.630 4.640 0.137 0.000 0.201 81 D C 1.960 178.183 176.300 -0.129 0.000 0.972 81 D CA 0.380 54.347 54.000 -0.056 0.000 0.835 81 D CB -0.228 40.524 40.800 -0.080 0.000 0.966 81 D HN 0.082 nan 8.370 nan 0.000 0.476 82 M N 0.896 120.354 119.600 -0.236 0.000 2.108 82 M HA -0.160 4.402 4.480 0.137 0.000 0.261 82 M C 1.848 177.896 176.300 -0.420 0.000 1.066 82 M CA 1.544 56.536 55.300 -0.513 0.000 1.107 82 M CB -0.164 31.967 32.600 -0.781 0.000 1.356 82 M HN -0.038 nan 8.290 nan 0.000 0.406 83 E N -0.347 119.862 120.200 0.016 0.000 2.118 83 E HA -0.241 4.191 4.350 0.137 0.000 0.195 83 E C 1.790 178.624 176.600 0.389 0.000 0.992 83 E CA 1.355 57.998 56.400 0.404 0.000 0.804 83 E CB -0.003 29.931 29.700 0.391 0.000 0.741 83 E HN 0.549 nan 8.360 nan 0.000 0.458 84 K N 0.264 120.774 120.400 0.183 0.000 2.057 84 K HA -0.128 4.274 4.320 0.137 0.000 0.207 84 K C 2.189 178.914 176.600 0.209 0.000 1.049 84 K CA 0.983 57.385 56.287 0.191 0.000 0.931 84 K CB -0.068 32.477 32.500 0.076 0.000 0.714 84 K HN 0.245 nan 8.250 nan 0.000 0.440 85 I N 0.265 120.862 120.570 0.046 0.000 2.179 85 I HA -0.271 3.981 4.170 0.137 0.000 0.242 85 I C 2.226 178.422 176.117 0.131 0.000 1.088 85 I CA 1.392 62.714 61.300 0.037 0.000 1.357 85 I CB -1.017 36.876 38.000 -0.178 0.000 1.051 85 I HN 0.310 nan 8.210 nan 0.000 0.409 86 W N 0.754 122.083 121.300 0.048 0.000 2.358 86 W HA -0.201 4.538 4.660 0.131 0.000 0.303 86 W C 2.731 179.077 176.519 -0.288 0.000 1.208 86 W CA 1.190 58.376 57.345 -0.265 0.000 1.274 86 W CB -1.515 27.802 29.460 -0.238 0.000 1.138 86 W HN 0.361 nan 8.180 nan 0.000 0.515 87 H N -1.057 118.228 119.070 0.359 0.000 2.353 87 H HA -0.204 4.437 4.556 0.141 0.000 0.300 87 H C 2.152 177.707 175.328 0.379 0.000 1.090 87 H CA 2.340 58.716 56.048 0.546 0.000 1.327 87 H CB -0.313 29.838 29.762 0.647 0.000 1.383 87 H HN 0.193 nan 8.280 nan 0.000 0.508 88 H N -0.053 119.167 119.070 0.249 0.000 2.353 88 H HA -0.081 4.557 4.556 0.138 0.000 0.300 88 H C 2.099 177.393 175.328 -0.057 0.000 1.090 88 H CA 2.303 58.395 56.048 0.074 0.000 1.327 88 H CB 0.010 29.789 29.762 0.028 0.000 1.383 88 H HN 0.216 nan 8.280 nan 0.000 0.508 89 T N 0.201 114.785 114.554 0.049 0.000 2.652 89 T HA -0.152 4.280 4.350 0.137 0.000 0.267 89 T C 1.564 176.123 174.700 -0.236 0.000 1.039 89 T CA 1.625 63.684 62.100 -0.068 0.000 1.153 89 T CB -0.436 68.371 68.868 -0.103 0.000 0.863 89 T HN 0.189 nan 8.240 nan 0.000 0.428 90 F N 0.080 119.862 119.950 -0.281 0.000 2.084 90 F HA 0.054 4.657 4.527 0.127 0.000 0.296 90 F C 2.084 177.595 175.800 -0.483 0.000 1.111 90 F CA 0.656 58.350 58.000 -0.509 0.000 1.224 90 F CB -0.869 37.608 39.000 -0.873 0.000 0.991 90 F HN 0.194 nan 8.300 nan 0.000 0.471 91 Y N -1.034 119.229 120.300 -0.061 0.000 2.476 91 Y HA 0.065 4.701 4.550 0.143 0.000 0.283 91 Y C 1.785 177.574 175.900 -0.185 0.000 1.109 91 Y CA 0.673 58.686 58.100 -0.145 0.000 1.246 91 Y CB -0.770 37.514 38.460 -0.294 0.000 1.068 91 Y HN 0.081 nan 8.280 nan 0.000 0.552 92 N N -1.189 117.401 118.700 -0.183 0.000 2.463 92 N HA -0.031 4.791 4.740 0.137 0.000 0.183 92 N C 1.445 176.753 175.510 -0.336 0.000 1.064 92 N CA 0.422 53.274 53.050 -0.330 0.000 0.879 92 N CB 0.371 38.459 38.487 -0.665 0.000 1.148 92 N HN 0.110 nan 8.380 nan 0.000 0.451 93 E N 0.887 120.873 120.200 -0.358 0.000 2.057 93 E HA 0.118 4.550 4.350 0.137 0.000 0.191 93 E C 1.873 178.411 176.600 -0.103 0.000 0.959 93 E CA 0.492 56.752 56.400 -0.233 0.000 0.828 93 E CB -0.006 29.560 29.700 -0.223 0.000 0.800 93 E HN 0.252 nan 8.360 nan 0.000 0.460 94 L N 0.283 121.449 121.223 -0.095 0.000 2.240 94 L HA 0.082 4.504 4.340 0.137 0.000 0.211 94 L C 0.432 177.328 176.870 0.042 0.000 1.106 94 L CA 0.250 55.064 54.840 -0.042 0.000 0.793 94 L CB -0.228 41.728 42.059 -0.171 0.000 0.927 94 L HN 0.091 nan 8.230 nan 0.000 0.446 95 R N 0.289 120.790 120.500 0.002 0.000 3.205 95 R HA -0.132 4.290 4.340 0.137 0.000 0.249 95 R C -0.641 175.708 176.300 0.081 0.000 0.937 95 R CA 0.475 56.602 56.100 0.045 0.000 0.641 95 R CB -2.005 28.323 30.300 0.047 0.000 1.114 95 R HN 0.346 nan 8.270 nan 0.000 0.451 96 V N -3.386 116.549 119.914 0.035 0.000 3.113 96 V HA 0.938 5.140 4.120 0.137 0.000 0.316 96 V C 0.153 176.242 176.094 -0.007 0.000 1.125 96 V CA -0.580 61.752 62.300 0.054 0.000 1.026 96 V CB 2.325 34.124 31.823 -0.039 0.000 1.080 96 V HN 0.242 nan 8.190 nan 0.000 0.444 97 A N 2.559 125.428 122.820 0.081 0.000 2.341 97 A HA 0.724 5.126 4.320 0.137 0.000 0.326 97 A C -1.331 176.220 177.584 -0.056 0.000 1.402 97 A CA -1.585 50.476 52.037 0.040 0.000 0.957 97 A CB 0.403 19.453 19.000 0.084 0.000 1.151 97 A HN 0.790 nan 8.150 nan 0.000 0.533 98 P HA -0.223 nan 4.420 nan 0.000 0.219 98 P C 1.133 178.271 177.300 -0.269 0.000 1.146 98 P CA 1.294 64.038 63.100 -0.594 0.000 0.808 98 P CB 0.184 31.073 31.700 -1.353 0.000 0.779 99 E N 1.104 121.221 120.200 -0.138 0.000 2.401 99 E HA -0.195 4.237 4.350 0.137 0.000 0.199 99 E C 0.981 177.515 176.600 -0.111 0.000 1.023 99 E CA 1.109 57.459 56.400 -0.083 0.000 0.859 99 E CB -0.669 29.017 29.700 -0.023 0.000 0.780 99 E HN 0.414 nan 8.360 nan 0.000 0.523 100 E N 0.002 120.108 120.200 -0.156 0.000 2.481 100 E HA 0.091 4.523 4.350 0.137 0.000 0.198 100 E C -0.151 176.143 176.600 -0.510 0.000 1.027 100 E CA 0.030 56.241 56.400 -0.316 0.000 0.900 100 E CB 0.267 29.745 29.700 -0.370 0.000 0.993 100 E HN 0.326 nan 8.360 nan 0.000 0.482 101 H N 0.548 119.526 119.070 -0.153 0.000 2.840 101 H HA 0.260 4.904 4.556 0.148 0.000 0.340 101 H C -2.611 172.563 175.328 -0.257 0.000 1.004 101 H CA -2.381 53.570 56.048 -0.160 0.000 1.288 101 H CB 1.661 31.359 29.762 -0.106 0.000 1.607 101 H HN -0.095 nan 8.280 nan 0.000 0.522 102 P HA 0.003 nan 4.420 nan 0.000 0.265 102 P C -0.314 176.762 177.300 -0.373 0.000 1.193 102 P CA 0.344 63.063 63.100 -0.634 0.000 0.765 102 P CB 0.614 31.495 31.700 -1.364 0.000 0.823 103 T N 3.814 118.241 114.554 -0.211 0.000 2.847 103 T HA 0.364 4.796 4.350 0.137 0.000 0.291 103 T C -0.603 174.283 174.700 0.311 0.000 0.998 103 T CA -0.405 61.727 62.100 0.054 0.000 0.967 103 T CB 0.450 69.317 68.868 -0.003 0.000 0.954 103 T HN 0.135 nan 8.240 nan 0.000 0.441 104 L N 5.741 127.204 121.223 0.399 0.000 2.265 104 L HA 0.588 5.010 4.340 0.137 0.000 0.288 104 L C -0.968 175.986 176.870 0.139 0.000 1.058 104 L CA -0.130 54.915 54.840 0.341 0.000 0.809 104 L CB -0.053 42.127 42.059 0.201 0.000 1.179 104 L HN 0.573 nan 8.230 nan 0.000 0.429 105 L N 3.589 124.887 121.223 0.125 0.000 2.331 105 L HA 0.722 5.144 4.340 0.137 0.000 0.268 105 L C 0.377 177.296 176.870 0.083 0.000 1.015 105 L CA -0.758 54.126 54.840 0.073 0.000 0.807 105 L CB 1.990 44.070 42.059 0.036 0.000 1.293 105 L HN 0.702 nan 8.230 nan 0.000 0.451 106 T N -1.859 112.743 114.554 0.081 0.000 2.930 106 T HA 0.690 5.122 4.350 0.137 0.000 0.290 106 T C -0.811 173.932 174.700 0.071 0.000 1.052 106 T CA -0.739 61.396 62.100 0.057 0.000 1.017 106 T CB 2.259 71.145 68.868 0.030 0.000 1.137 106 T HN 0.776 nan 8.240 nan 0.000 0.511 107 E N 0.535 120.760 120.200 0.041 0.000 2.408 107 E HA 0.663 5.095 4.350 0.137 0.000 0.275 107 E C -0.808 175.786 176.600 -0.009 0.000 0.935 107 E CA -1.631 54.793 56.400 0.040 0.000 0.775 107 E CB 1.669 31.404 29.700 0.060 0.000 1.277 107 E HN 0.881 nan 8.360 nan 0.000 0.455 108 A N 1.899 124.710 122.820 -0.016 0.000 2.386 108 A HA 0.440 4.842 4.320 0.137 0.000 0.248 108 A C -2.226 175.262 177.584 -0.160 0.000 1.082 108 A CA -1.165 50.818 52.037 -0.091 0.000 0.789 108 A CB -0.476 18.508 19.000 -0.026 0.000 1.025 108 A HN 0.485 nan 8.150 nan 0.000 0.490 109 P HA 0.163 nan 4.420 nan 0.000 0.265 109 P C 0.062 177.246 177.300 -0.193 0.000 1.187 109 P CA 0.341 63.244 63.100 -0.330 0.000 0.766 109 P CB 0.107 31.444 31.700 -0.604 0.000 0.820 110 L N -1.791 119.389 121.223 -0.073 0.000 3.839 110 L HA -0.281 4.142 4.340 0.137 0.000 0.416 110 L C 0.489 177.377 176.870 0.029 0.000 1.195 110 L CA -0.016 54.823 54.840 -0.001 0.000 0.946 110 L CB -2.006 40.068 42.059 0.025 0.000 1.891 110 L HN 0.501 nan 8.230 nan 0.000 0.963 111 N N 1.756 120.474 118.700 0.030 0.000 2.468 111 N HA 0.247 5.069 4.740 0.137 0.000 0.265 111 N C -2.048 173.519 175.510 0.094 0.000 1.199 111 N CA -1.078 52.014 53.050 0.071 0.000 0.928 111 N CB 0.692 39.227 38.487 0.080 0.000 1.059 111 N HN -0.019 nan 8.380 nan 0.000 0.467 112 P HA 0.000 nan 4.420 nan 0.000 0.264 112 P C 0.446 177.833 177.300 0.145 0.000 1.183 112 P CA 0.057 63.224 63.100 0.112 0.000 0.763 112 P CB 0.545 32.318 31.700 0.122 0.000 0.807 113 K N 2.353 122.826 120.400 0.122 0.000 2.074 113 K HA -0.223 4.179 4.320 0.137 0.000 0.209 113 K C 1.885 178.640 176.600 0.257 0.000 1.048 113 K CA 1.980 58.389 56.287 0.202 0.000 0.926 113 K CB -0.526 31.948 32.500 -0.043 0.000 0.713 113 K HN 0.505 nan 8.250 nan 0.000 0.444 114 A N 1.719 124.635 122.820 0.159 0.000 1.972 114 A HA -0.199 4.203 4.320 0.137 0.000 0.219 114 A C 1.730 179.391 177.584 0.129 0.000 1.169 114 A CA 1.796 53.908 52.037 0.125 0.000 0.635 114 A CB -0.454 18.592 19.000 0.077 0.000 0.810 114 A HN 0.272 nan 8.150 nan 0.000 0.446 115 N N -0.173 118.657 118.700 0.216 0.000 2.171 115 N HA -0.092 4.730 4.740 0.137 0.000 0.184 115 N C 1.799 177.502 175.510 0.323 0.000 1.021 115 N CA 1.405 54.672 53.050 0.361 0.000 0.854 115 N CB -0.357 38.395 38.487 0.441 0.000 0.994 115 N HN 0.567 nan 8.380 nan 0.000 0.426 116 R N 0.954 121.597 120.500 0.239 0.000 2.091 116 R HA -0.070 4.352 4.340 0.137 0.000 0.238 116 R C 1.755 178.110 176.300 0.092 0.000 1.136 116 R CA 1.192 57.390 56.100 0.164 0.000 0.959 116 R CB -0.396 29.979 30.300 0.125 0.000 0.856 116 R HN 0.436 nan 8.270 nan 0.000 0.437 117 E N 1.041 121.286 120.200 0.075 0.000 2.077 117 E HA -0.199 4.233 4.350 0.137 0.000 0.193 117 E C 2.009 178.637 176.600 0.048 0.000 0.989 117 E CA 1.053 57.477 56.400 0.041 0.000 0.800 117 E CB -0.030 29.714 29.700 0.074 0.000 0.746 117 E HN 0.252 nan 8.360 nan 0.000 0.452 118 K N 0.672 121.057 120.400 -0.024 0.000 2.057 118 K HA -0.135 4.268 4.320 0.137 0.000 0.207 118 K C 2.160 178.787 176.600 0.046 0.000 1.049 118 K CA 1.244 57.425 56.287 -0.175 0.000 0.931 118 K CB 0.018 32.061 32.500 -0.763 0.000 0.714 118 K HN 0.037 nan 8.250 nan 0.000 0.440 119 M N -0.200 119.554 119.600 0.257 0.000 2.108 119 M HA -0.178 4.384 4.480 0.137 0.000 0.261 119 M C 2.079 178.415 176.300 0.060 0.000 1.066 119 M CA 1.898 57.394 55.300 0.326 0.000 1.107 119 M CB -0.358 32.432 32.600 0.317 0.000 1.356 119 M HN 0.161 nan 8.290 nan 0.000 0.406 120 T N -0.289 114.301 114.554 0.060 0.000 2.737 120 T HA -0.208 4.224 4.350 0.137 0.000 0.265 120 T C 1.729 176.444 174.700 0.025 0.000 1.038 120 T CA 1.477 63.596 62.100 0.032 0.000 1.144 120 T CB -0.290 68.667 68.868 0.148 0.000 0.866 120 T HN 0.462 nan 8.240 nan 0.000 0.434 121 Q N 0.401 120.269 119.800 0.114 0.000 2.061 121 Q HA -0.122 4.300 4.340 0.137 0.000 0.204 121 Q C 2.285 178.308 176.000 0.039 0.000 0.984 121 Q CA 1.608 57.486 55.803 0.126 0.000 0.846 121 Q CB -0.346 28.483 28.738 0.152 0.000 0.902 121 Q HN 0.526 nan 8.270 nan 0.000 0.421 122 I N 0.140 120.753 120.570 0.072 0.000 2.179 122 I HA -0.310 3.943 4.170 0.137 0.000 0.242 122 I C 2.455 178.611 176.117 0.065 0.000 1.088 122 I CA 0.899 62.266 61.300 0.113 0.000 1.357 122 I CB -0.245 37.959 38.000 0.340 0.000 1.051 122 I HN 0.371 nan 8.210 nan 0.000 0.409 123 M N -0.411 119.158 119.600 -0.052 0.000 2.117 123 M HA -0.193 4.369 4.480 0.137 0.000 0.262 123 M C 2.378 178.548 176.300 -0.217 0.000 1.065 123 M CA 2.033 57.257 55.300 -0.127 0.000 1.114 123 M CB -0.985 31.356 32.600 -0.432 0.000 1.361 123 M HN 0.150 nan 8.290 nan 0.000 0.408 124 F N 0.601 120.412 119.950 -0.233 0.000 2.149 124 F HA -0.084 4.527 4.527 0.140 0.000 0.294 124 F C 2.431 178.108 175.800 -0.204 0.000 1.095 124 F CA 1.157 58.951 58.000 -0.343 0.000 1.276 124 F CB -0.590 37.870 39.000 -0.899 0.000 1.023 124 F HN 0.253 nan 8.300 nan 0.000 0.480 125 E N -1.170 119.038 120.200 0.014 0.000 2.140 125 E HA -0.052 4.380 4.350 0.137 0.000 0.191 125 E C 1.953 178.540 176.600 -0.021 0.000 0.973 125 E CA 1.373 57.796 56.400 0.038 0.000 0.829 125 E CB -0.117 29.630 29.700 0.078 0.000 0.781 125 E HN 0.255 nan 8.360 nan 0.000 0.466 126 T N 0.204 114.696 114.554 -0.104 0.000 2.901 126 T HA 0.017 4.449 4.350 0.137 0.000 0.252 126 T C 1.142 175.627 174.700 -0.358 0.000 1.035 126 T CA 0.689 62.612 62.100 -0.294 0.000 1.142 126 T CB -0.067 68.507 68.868 -0.490 0.000 0.869 126 T HN 0.032 nan 8.240 nan 0.000 0.442 127 F N 1.320 121.306 119.950 0.060 0.000 2.746 127 F HA 0.370 4.984 4.527 0.145 0.000 0.297 127 F C 1.015 176.765 175.800 -0.083 0.000 1.113 127 F CA -0.539 57.462 58.000 0.001 0.000 1.367 127 F CB -0.380 38.589 39.000 -0.052 0.000 1.111 127 F HN 0.040 nan 8.300 nan 0.000 0.590 128 N N 0.730 119.475 118.700 0.074 0.000 2.735 128 N HA -0.154 4.668 4.740 0.137 0.000 0.248 128 N C -0.115 175.405 175.510 0.018 0.000 1.083 128 N CA 0.810 53.896 53.050 0.059 0.000 0.703 128 N CB -1.807 36.712 38.487 0.053 0.000 1.005 128 N HN 0.234 nan 8.380 nan 0.000 0.550 129 V N -1.246 118.630 119.914 -0.063 0.000 2.901 129 V HA 0.122 4.324 4.120 0.137 0.000 0.307 129 V C -0.440 175.657 176.094 0.005 0.000 1.084 129 V CA -0.597 61.620 62.300 -0.139 0.000 1.184 129 V CB 0.707 32.352 31.823 -0.297 0.000 0.941 129 V HN -0.021 nan 8.190 nan 0.000 0.493 130 P HA 0.217 nan 4.420 nan 0.000 0.225 130 P C 0.302 177.660 177.300 0.095 0.000 1.156 130 P CA 1.578 64.689 63.100 0.018 0.000 0.787 130 P CB 0.339 31.988 31.700 -0.084 0.000 0.802 131 A N -0.501 122.322 122.820 0.004 0.000 2.599 131 A HA 0.736 5.138 4.320 0.137 0.000 0.294 131 A C -0.997 176.543 177.584 -0.074 0.000 1.055 131 A CA -0.652 51.418 52.037 0.055 0.000 0.683 131 A CB 1.054 19.929 19.000 -0.208 0.000 1.278 131 A HN 0.106 nan 8.150 nan 0.000 0.412 132 M N 0.388 120.108 119.600 0.200 0.000 2.644 132 M HA 0.906 5.468 4.480 0.137 0.000 0.273 132 M C -1.902 174.762 176.300 0.606 0.000 1.253 132 M CA -0.595 54.846 55.300 0.236 0.000 0.852 132 M CB 2.074 34.524 32.600 -0.250 0.000 1.708 132 M HN 1.128 nan 8.290 nan 0.000 0.471 133 Y N 0.413 120.949 120.300 0.394 0.000 2.609 133 Y HA 0.738 5.370 4.550 0.136 0.000 0.336 133 Y C -2.083 173.911 175.900 0.156 0.000 1.129 133 Y CA -0.702 57.551 58.100 0.256 0.000 1.040 133 Y CB 2.280 40.878 38.460 0.230 0.000 1.310 133 Y HN 0.655 nan 8.280 nan 0.000 0.460 134 V N 3.949 123.756 119.914 -0.177 0.000 2.443 134 V HA 0.865 5.067 4.120 0.137 0.000 0.293 134 V C -0.472 175.608 176.094 -0.024 0.000 1.021 134 V CA -0.457 61.821 62.300 -0.037 0.000 0.848 134 V CB 0.952 32.743 31.823 -0.054 0.000 0.998 134 V HN 0.883 nan 8.190 nan 0.000 0.424 135 A N 5.126 128.034 122.820 0.146 0.000 2.337 135 A HA 0.890 5.293 4.320 0.137 0.000 0.331 135 A C -0.443 177.157 177.584 0.026 0.000 1.137 135 A CA -0.781 51.343 52.037 0.146 0.000 0.807 135 A CB 0.902 19.986 19.000 0.140 0.000 1.250 135 A HN 0.788 nan 8.150 nan 0.000 0.468 136 I N 1.828 122.390 120.570 -0.013 0.000 2.556 136 I HA -0.019 4.233 4.170 0.137 0.000 0.284 136 I C 1.395 177.447 176.117 -0.109 0.000 1.114 136 I CA 0.118 61.380 61.300 -0.063 0.000 1.418 136 I CB 0.964 38.919 38.000 -0.075 0.000 1.394 136 I HN 0.897 nan 8.210 nan 0.000 0.552 137 Q N 4.670 124.415 119.800 -0.091 0.000 2.030 137 Q HA -0.237 4.185 4.340 0.137 0.000 0.204 137 Q C 2.291 178.219 176.000 -0.121 0.000 0.986 137 Q CA 2.251 58.003 55.803 -0.085 0.000 0.843 137 Q CB -0.180 28.530 28.738 -0.046 0.000 0.904 137 Q HN 0.910 nan 8.270 nan 0.000 0.420 138 A N 0.141 122.887 122.820 -0.125 0.000 1.940 138 A HA -0.158 4.244 4.320 0.137 0.000 0.219 138 A C 2.327 179.793 177.584 -0.198 0.000 1.176 138 A CA 1.427 53.389 52.037 -0.124 0.000 0.631 138 A CB -0.718 18.222 19.000 -0.100 0.000 0.814 138 A HN 0.232 nan 8.150 nan 0.000 0.446 139 V N 0.206 119.958 119.914 -0.269 0.000 2.295 139 V HA -0.272 3.930 4.120 0.137 0.000 0.246 139 V C 2.560 178.185 176.094 -0.781 0.000 1.049 139 V CA 1.980 63.991 62.300 -0.482 0.000 1.024 139 V CB -0.805 30.745 31.823 -0.455 0.000 0.648 139 V HN 0.595 nan 8.190 nan 0.000 0.447 140 L N -0.144 120.745 121.223 -0.556 0.000 2.042 140 L HA -0.197 4.225 4.340 0.137 0.000 0.210 140 L C 2.632 179.350 176.870 -0.253 0.000 1.076 140 L CA 1.784 56.366 54.840 -0.431 0.000 0.749 140 L CB -0.775 41.141 42.059 -0.238 0.000 0.893 140 L HN 0.312 nan 8.230 nan 0.000 0.432 141 S N 0.075 115.669 115.700 -0.177 0.000 2.383 141 S HA -0.190 4.362 4.470 0.137 0.000 0.229 141 S C 1.874 176.433 174.600 -0.069 0.000 1.030 141 S CA 1.312 59.462 58.200 -0.084 0.000 1.002 141 S CB -0.340 62.825 63.200 -0.058 0.000 0.829 141 S HN 0.251 nan 8.310 nan 0.000 0.467 142 L N 0.768 121.916 121.223 -0.126 0.000 2.046 142 L HA -0.099 4.323 4.340 0.137 0.000 0.208 142 L C 1.959 178.865 176.870 0.059 0.000 1.077 142 L CA 1.754 56.563 54.840 -0.052 0.000 0.747 142 L CB -0.707 41.305 42.059 -0.079 0.000 0.896 142 L HN 0.248 nan 8.230 nan 0.000 0.432 143 Y N -0.185 120.068 120.300 -0.078 0.000 2.224 143 Y HA -0.087 4.543 4.550 0.133 0.000 0.289 143 Y C 2.592 178.448 175.900 -0.073 0.000 1.146 143 Y CA 0.507 58.550 58.100 -0.094 0.000 1.182 143 Y CB -1.609 36.766 38.460 -0.142 0.000 0.983 143 Y HN 0.301 nan 8.280 nan 0.000 0.524 144 A N -0.398 122.478 122.820 0.092 0.000 2.121 144 A HA -0.109 4.293 4.320 0.137 0.000 0.218 144 A C 2.242 179.853 177.584 0.046 0.000 1.154 144 A CA 1.556 53.623 52.037 0.051 0.000 0.679 144 A CB -0.802 18.223 19.000 0.043 0.000 0.795 144 A HN 0.419 nan 8.150 nan 0.000 0.458 145 S N -1.918 113.810 115.700 0.046 0.000 2.575 145 S HA 0.393 4.946 4.470 0.137 0.000 0.215 145 S C 1.242 175.862 174.600 0.034 0.000 0.966 145 S CA 0.943 59.166 58.200 0.038 0.000 0.911 145 S CB -0.345 62.875 63.200 0.033 0.000 0.780 145 S HN 1.871 nan 8.310 nan 0.000 0.514 146 G N 1.079 109.900 108.800 0.036 0.000 2.137 146 G HA2 -0.231 3.811 3.960 0.137 0.000 0.237 146 G HA3 -0.231 3.811 3.960 0.137 0.000 0.237 146 G C -0.074 174.834 174.900 0.015 0.000 1.002 146 G CA -0.078 45.031 45.100 0.015 0.000 0.702 146 G HN 0.632 nan 8.290 nan 0.000 0.515 147 R N -1.082 119.444 120.500 0.044 0.000 2.750 147 R HA 0.681 5.103 4.340 0.137 0.000 0.281 147 R C 1.143 177.496 176.300 0.089 0.000 0.972 147 R CA -0.139 55.989 56.100 0.047 0.000 0.912 147 R CB 1.358 31.688 30.300 0.050 0.000 1.187 147 R HN 0.263 nan 8.270 nan 0.000 0.464 148 T N -3.371 111.211 114.554 0.045 0.000 3.003 148 T HA 0.148 4.580 4.350 0.137 0.000 0.261 148 T C 0.447 175.172 174.700 0.043 0.000 1.003 148 T CA 0.028 62.167 62.100 0.065 0.000 0.917 148 T CB 0.560 69.405 68.868 -0.037 0.000 1.084 148 T HN 0.374 nan 8.240 nan 0.000 0.522 149 T N 1.192 115.766 114.554 0.034 0.000 2.848 149 T HA 0.735 5.167 4.350 0.137 0.000 0.285 149 T C -0.104 174.634 174.700 0.065 0.000 0.995 149 T CA -0.162 61.973 62.100 0.059 0.000 0.970 149 T CB 1.646 70.552 68.868 0.063 0.000 0.976 149 T HN 0.686 nan 8.240 nan 0.000 0.441 150 G N 1.545 110.384 108.800 0.064 0.000 2.327 150 G HA2 0.445 4.487 3.960 0.137 0.000 0.291 150 G HA3 0.445 4.487 3.960 0.137 0.000 0.291 150 G C -2.165 172.744 174.900 0.015 0.000 1.290 150 G CA -0.782 44.343 45.100 0.041 0.000 0.857 150 G HN 0.833 nan 8.290 nan 0.000 0.520 151 I N 0.553 121.122 120.570 -0.002 0.000 2.447 151 I HA 0.649 4.901 4.170 0.137 0.000 0.287 151 I C -0.728 175.380 176.117 -0.014 0.000 1.023 151 I CA -1.023 60.263 61.300 -0.024 0.000 1.083 151 I CB 1.673 39.640 38.000 -0.055 0.000 1.245 151 I HN 0.357 nan 8.210 nan 0.000 0.434 152 V N 7.770 127.671 119.914 -0.022 0.000 2.481 152 V HA 0.321 4.524 4.120 0.137 0.000 0.286 152 V C -0.263 175.826 176.094 -0.008 0.000 1.042 152 V CA -0.648 61.642 62.300 -0.017 0.000 0.928 152 V CB 1.612 33.413 31.823 -0.036 0.000 0.986 152 V HN 0.548 nan 8.190 nan 0.000 0.462 153 L N 4.510 125.734 121.223 0.001 0.000 2.262 153 L HA 0.610 5.032 4.340 0.137 0.000 0.288 153 L C -0.653 176.219 176.870 0.003 0.000 1.035 153 L CA 0.223 55.064 54.840 0.002 0.000 0.820 153 L CB 1.066 43.127 42.059 0.002 0.000 1.204 153 L HN 0.651 nan 8.230 nan 0.000 0.424 154 D N 2.801 123.210 120.400 0.015 0.000 2.381 154 D HA 0.469 5.191 4.640 0.137 0.000 0.235 154 D C -1.347 174.962 176.300 0.016 0.000 1.068 154 D CA 0.111 54.123 54.000 0.019 0.000 0.832 154 D CB 1.590 42.409 40.800 0.033 0.000 1.101 154 D HN 0.410 nan 8.370 nan 0.000 0.515 155 S N 2.449 118.146 115.700 -0.005 0.000 2.779 155 S HA 0.727 5.279 4.470 0.137 0.000 0.293 155 S C 0.094 174.680 174.600 -0.023 0.000 1.150 155 S CA -0.419 57.767 58.200 -0.023 0.000 1.057 155 S CB 0.724 63.904 63.200 -0.032 0.000 1.021 155 S HN 0.501 nan 8.310 nan 0.000 0.485 156 G N 2.519 111.303 108.800 -0.027 0.000 3.310 156 G HA2 0.270 4.312 3.960 0.137 0.000 0.176 156 G HA3 0.270 4.312 3.960 0.137 0.000 0.176 156 G C 0.162 175.035 174.900 -0.045 0.000 1.307 156 G CA -0.069 45.010 45.100 -0.035 0.000 0.935 156 G HN 0.604 nan 8.290 nan 0.000 0.628 157 D N -1.453 118.915 120.400 -0.053 0.000 2.271 157 D HA 0.150 4.872 4.640 0.137 0.000 0.206 157 D C 2.087 178.333 176.300 -0.091 0.000 0.967 157 D CA 1.378 55.336 54.000 -0.070 0.000 0.867 157 D CB 0.141 40.895 40.800 -0.077 0.000 0.960 157 D HN 0.354 nan 8.370 nan 0.000 0.509 158 G N -0.771 107.978 108.800 -0.085 0.000 2.727 158 G HA2 0.327 4.369 3.960 0.137 0.000 0.207 158 G HA3 0.327 4.369 3.960 0.137 0.000 0.207 158 G C -0.159 174.686 174.900 -0.092 0.000 1.060 158 G CA 0.171 45.212 45.100 -0.099 0.000 0.814 158 G HN 0.181 nan 8.290 nan 0.000 0.576 159 V N 0.083 119.946 119.914 -0.085 0.000 3.120 159 V HA 0.704 4.906 4.120 0.137 0.000 0.303 159 V C -1.512 174.489 176.094 -0.155 0.000 1.238 159 V CA -0.410 61.806 62.300 -0.140 0.000 1.008 159 V CB 2.364 34.114 31.823 -0.122 0.000 1.064 159 V HN 0.040 nan 8.190 nan 0.000 0.434 160 T N 3.811 118.206 114.554 -0.265 0.000 2.824 160 T HA 0.720 5.152 4.350 0.137 0.000 0.282 160 T C -1.344 173.130 174.700 -0.376 0.000 0.993 160 T CA -0.225 61.746 62.100 -0.216 0.000 0.967 160 T CB 0.998 69.766 68.868 -0.168 0.000 0.960 160 T HN 0.805 nan 8.240 nan 0.000 0.441 161 H N 1.259 120.295 119.070 -0.056 0.000 2.690 161 H HA 0.497 5.134 4.556 0.136 0.000 0.368 161 H C -0.554 174.740 175.328 -0.058 0.000 1.150 161 H CA -0.861 55.154 56.048 -0.055 0.000 1.174 161 H CB 1.225 30.958 29.762 -0.048 0.000 1.684 161 H HN 0.481 nan 8.280 nan 0.000 0.538 162 N N 0.922 119.663 118.700 0.069 0.000 2.425 162 N HA 0.454 5.276 4.740 0.137 0.000 0.268 162 N C -1.398 174.114 175.510 0.004 0.000 0.991 162 N CA -0.562 52.496 53.050 0.013 0.000 0.931 162 N CB 1.952 40.424 38.487 -0.025 0.000 1.130 162 N HN 0.154 nan 8.380 nan 0.000 0.493 163 V N 3.323 123.225 119.914 -0.019 0.000 2.398 163 V HA 0.423 4.625 4.120 0.137 0.000 0.282 163 V C -2.287 173.775 176.094 -0.053 0.000 1.014 163 V CA -1.611 60.662 62.300 -0.046 0.000 0.838 163 V CB 1.337 33.122 31.823 -0.063 0.000 1.018 163 V HN 0.615 nan 8.190 nan 0.000 0.432 164 P HA 0.542 nan 4.420 nan 0.000 0.279 164 P C -0.809 176.483 177.300 -0.012 0.000 1.239 164 P CA -0.191 62.878 63.100 -0.052 0.000 0.789 164 P CB 1.545 33.188 31.700 -0.094 0.000 0.933 165 I N 3.168 123.758 120.570 0.034 0.000 2.569 165 I HA 0.345 4.597 4.170 0.137 0.000 0.290 165 I C -1.043 175.178 176.117 0.174 0.000 1.088 165 I CA -0.899 60.449 61.300 0.081 0.000 1.047 165 I CB 2.124 40.137 38.000 0.021 0.000 1.237 165 I HN 0.279 nan 8.210 nan 0.000 0.421 166 Y N 5.145 125.487 120.300 0.070 0.000 2.361 166 Y HA 0.324 4.956 4.550 0.137 0.000 0.337 166 Y C 0.283 176.261 175.900 0.130 0.000 0.965 166 Y CA -0.922 57.226 58.100 0.080 0.000 1.091 166 Y CB 1.266 39.766 38.460 0.068 0.000 1.182 166 Y HN 0.709 nan 8.280 nan 0.000 0.450 167 E N 4.287 124.224 120.200 -0.439 0.000 2.328 167 E HA -0.288 4.144 4.350 0.137 0.000 0.233 167 E C 1.007 177.619 176.600 0.020 0.000 1.219 167 E CA 1.023 57.246 56.400 -0.294 0.000 0.717 167 E CB -1.356 28.067 29.700 -0.461 0.000 1.210 167 E HN 1.250 nan 8.360 nan 0.000 0.381 168 G N -1.341 107.484 108.800 0.041 0.000 2.213 168 G HA2 -0.334 3.708 3.960 0.137 0.000 0.236 168 G HA3 -0.334 3.708 3.960 0.137 0.000 0.236 168 G C -0.221 174.588 174.900 -0.150 0.000 0.991 168 G CA 0.323 45.434 45.100 0.017 0.000 0.629 168 G HN 0.308 nan 8.290 nan 0.000 0.517 169 Y N 0.908 121.268 120.300 0.100 0.000 2.409 169 Y HA 0.701 5.334 4.550 0.139 0.000 0.343 169 Y C 0.673 176.614 175.900 0.069 0.000 0.973 169 Y CA -0.452 57.702 58.100 0.090 0.000 1.064 169 Y CB 1.941 40.458 38.460 0.095 0.000 1.207 169 Y HN 0.455 nan 8.280 nan 0.000 0.452 170 A N 3.256 126.171 122.820 0.159 0.000 2.466 170 A HA 0.412 4.815 4.320 0.137 0.000 0.238 170 A C -0.597 177.050 177.584 0.106 0.000 1.074 170 A CA -0.249 51.836 52.037 0.080 0.000 0.774 170 A CB 0.019 19.031 19.000 0.020 0.000 1.015 170 A HN 0.807 nan 8.150 nan 0.000 0.498 171 L N 3.882 125.126 121.223 0.035 0.000 2.314 171 L HA 0.269 4.691 4.340 0.137 0.000 0.275 171 L C -1.342 175.474 176.870 -0.090 0.000 1.068 171 L CA -1.522 53.315 54.840 -0.006 0.000 0.894 171 L CB 1.355 43.362 42.059 -0.087 0.000 1.275 171 L HN 0.621 nan 8.230 nan 0.000 0.432 172 P HA -0.205 nan 4.420 nan 0.000 0.218 172 P C 1.247 178.537 177.300 -0.017 0.000 1.149 172 P CA 1.369 64.471 63.100 0.002 0.000 0.817 172 P CB -0.117 31.613 31.700 0.051 0.000 0.785 173 H N -0.393 118.676 119.070 -0.002 0.000 2.545 173 H HA 0.213 4.851 4.556 0.137 0.000 0.282 173 H C 1.111 176.428 175.328 -0.019 0.000 1.020 173 H CA 1.201 57.243 56.048 -0.010 0.000 1.243 173 H CB -0.410 29.343 29.762 -0.015 0.000 1.377 173 H HN 0.089 nan 8.280 nan 0.000 0.581 174 A N 1.166 123.652 122.820 -0.557 0.000 2.431 174 A HA 0.295 4.697 4.320 0.137 0.000 0.239 174 A C 0.933 178.400 177.584 -0.194 0.000 1.230 174 A CA -0.549 51.250 52.037 -0.397 0.000 0.928 174 A CB 0.034 18.720 19.000 -0.523 0.000 1.006 174 A HN 0.215 nan 8.150 nan 0.000 0.520 175 I N 2.133 122.622 120.570 -0.135 0.000 2.710 175 I HA 0.041 4.294 4.170 0.137 0.000 0.286 175 I C 0.020 176.126 176.117 -0.019 0.000 1.181 175 I CA 0.528 61.794 61.300 -0.056 0.000 1.430 175 I CB 0.588 38.568 38.000 -0.032 0.000 1.367 175 I HN 0.239 nan 8.210 nan 0.000 0.577 176 M N 6.805 126.406 119.600 0.001 0.000 2.528 176 M HA 0.514 5.076 4.480 0.137 0.000 0.321 176 M C -0.440 175.877 176.300 0.028 0.000 1.153 176 M CA -0.539 54.761 55.300 -0.001 0.000 0.951 176 M CB 1.874 34.450 32.600 -0.039 0.000 1.705 176 M HN 0.534 nan 8.290 nan 0.000 0.451 177 R N 1.899 122.380 120.500 -0.031 0.000 2.628 177 R HA 0.748 5.170 4.340 0.137 0.000 0.288 177 R C -2.143 174.051 176.300 -0.177 0.000 0.980 177 R CA -0.731 55.270 56.100 -0.164 0.000 0.891 177 R CB 1.964 32.200 30.300 -0.107 0.000 1.188 177 R HN 0.618 nan 8.270 nan 0.000 0.450 178 L N 3.572 124.647 121.223 -0.245 0.000 2.376 178 L HA 0.418 4.840 4.340 0.137 0.000 0.275 178 L C -1.190 175.562 176.870 -0.198 0.000 0.987 178 L CA -0.221 54.508 54.840 -0.185 0.000 0.828 178 L CB 1.925 43.882 42.059 -0.170 0.000 1.249 178 L HN 0.621 nan 8.230 nan 0.000 0.409 179 D N 6.071 126.382 120.400 -0.149 0.000 2.845 179 D HA 0.282 5.005 4.640 0.137 0.000 0.235 179 D C -0.839 175.391 176.300 -0.118 0.000 1.158 179 D CA 0.630 54.551 54.000 -0.131 0.000 0.990 179 D CB 0.023 40.766 40.800 -0.095 0.000 1.094 179 D HN 0.442 nan 8.370 nan 0.000 0.486 180 L N 0.353 121.498 121.223 -0.130 0.000 2.505 180 L HA 0.669 5.091 4.340 0.137 0.000 0.266 180 L C -1.183 175.618 176.870 -0.114 0.000 0.954 180 L CA -0.285 54.485 54.840 -0.117 0.000 0.852 180 L CB 1.450 43.431 42.059 -0.129 0.000 1.282 180 L HN 0.167 nan 8.230 nan 0.000 0.403 181 A N 2.854 125.621 122.820 -0.090 0.000 3.865 181 A HA 0.645 5.047 4.320 0.137 0.000 0.284 181 A C 0.758 178.320 177.584 -0.036 0.000 1.105 181 A CA 0.210 52.207 52.037 -0.067 0.000 0.605 181 A CB -0.110 18.845 19.000 -0.075 0.000 1.594 181 A HN 0.742 nan 8.150 nan 0.000 0.741 182 G N -0.427 108.359 108.800 -0.024 0.000 2.422 182 G HA2 -0.149 3.893 3.960 0.137 0.000 0.218 182 G HA3 -0.149 3.893 3.960 0.137 0.000 0.218 182 G C 1.433 176.325 174.900 -0.014 0.000 1.146 182 G CA 1.349 46.452 45.100 0.004 0.000 0.769 182 G HN 0.698 nan 8.290 nan 0.000 0.547 183 R N 0.460 120.928 120.500 -0.054 0.000 2.096 183 R HA -0.072 4.350 4.340 0.137 0.000 0.235 183 R C 1.963 178.238 176.300 -0.041 0.000 1.127 183 R CA 1.554 57.614 56.100 -0.068 0.000 0.968 183 R CB -0.229 29.991 30.300 -0.132 0.000 0.861 183 R HN 0.302 nan 8.270 nan 0.000 0.440 184 D N 0.576 120.953 120.400 -0.039 0.000 2.144 184 D HA -0.171 4.551 4.640 0.137 0.000 0.199 184 D C 1.989 178.308 176.300 0.031 0.000 0.984 184 D CA 1.070 55.058 54.000 -0.020 0.000 0.834 184 D CB -0.026 40.743 40.800 -0.051 0.000 0.955 184 D HN 0.318 nan 8.370 nan 0.000 0.465 185 L N 0.813 122.061 121.223 0.040 0.000 2.056 185 L HA -0.129 4.293 4.340 0.137 0.000 0.207 185 L C 2.653 179.578 176.870 0.092 0.000 1.078 185 L CA 1.059 55.958 54.840 0.098 0.000 0.749 185 L CB -0.814 41.309 42.059 0.106 0.000 0.901 185 L HN -0.004 nan 8.230 nan 0.000 0.433 186 T N -0.697 113.881 114.554 0.040 0.000 2.684 186 T HA -0.185 4.247 4.350 0.137 0.000 0.267 186 T C 1.455 176.155 174.700 -0.000 0.000 1.036 186 T CA 1.623 63.720 62.100 -0.005 0.000 1.148 186 T CB -0.255 68.597 68.868 -0.027 0.000 0.863 186 T HN 0.305 nan 8.240 nan 0.000 0.436 187 D N -0.058 120.358 120.400 0.028 0.000 2.144 187 D HA -0.074 4.648 4.640 0.137 0.000 0.199 187 D C 1.691 178.055 176.300 0.106 0.000 0.984 187 D CA 0.816 54.844 54.000 0.047 0.000 0.834 187 D CB -0.373 40.450 40.800 0.038 0.000 0.955 187 D HN 0.379 nan 8.370 nan 0.000 0.465 188 Y N 1.185 121.474 120.300 -0.019 0.000 2.163 188 Y HA -0.127 4.505 4.550 0.136 0.000 0.288 188 Y C 2.100 177.989 175.900 -0.018 0.000 1.136 188 Y CA 0.745 58.839 58.100 -0.010 0.000 1.147 188 Y CB -0.664 37.797 38.460 0.001 0.000 0.987 188 Y HN -0.079 nan 8.280 nan 0.000 0.509 189 L N 0.082 121.242 121.223 -0.105 0.000 2.079 189 L HA -0.245 4.177 4.340 0.137 0.000 0.210 189 L C 2.278 179.050 176.870 -0.163 0.000 1.081 189 L CA 1.916 56.627 54.840 -0.214 0.000 0.752 189 L CB -0.721 41.236 42.059 -0.169 0.000 0.896 189 L HN 0.304 nan 8.230 nan 0.000 0.433 190 M N -0.877 118.666 119.600 -0.094 0.000 2.108 190 M HA -0.264 4.298 4.480 0.137 0.000 0.261 190 M C 2.330 178.669 176.300 0.064 0.000 1.066 190 M CA 2.047 57.338 55.300 -0.015 0.000 1.107 190 M CB -0.456 32.163 32.600 0.031 0.000 1.356 190 M HN 0.210 nan 8.290 nan 0.000 0.406 191 K N 1.144 121.561 120.400 0.029 0.000 2.026 191 K HA -0.154 4.248 4.320 0.137 0.000 0.208 191 K C 1.727 178.323 176.600 -0.007 0.000 1.048 191 K CA 1.471 57.781 56.287 0.039 0.000 0.929 191 K CB -0.165 32.383 32.500 0.080 0.000 0.713 191 K HN 0.274 nan 8.250 nan 0.000 0.439 192 I N 1.226 121.726 120.570 -0.117 0.000 2.179 192 I HA -0.308 3.944 4.170 0.137 0.000 0.242 192 I C 2.226 178.328 176.117 -0.025 0.000 1.088 192 I CA 1.171 62.383 61.300 -0.148 0.000 1.357 192 I CB -0.173 37.631 38.000 -0.326 0.000 1.051 192 I HN 0.216 nan 8.210 nan 0.000 0.409 193 L N -0.284 120.957 121.223 0.031 0.000 2.093 193 L HA -0.172 4.250 4.340 0.137 0.000 0.208 193 L C 2.585 179.620 176.870 0.275 0.000 1.085 193 L CA 1.345 56.300 54.840 0.193 0.000 0.755 193 L CB -0.952 41.254 42.059 0.245 0.000 0.904 193 L HN 0.234 nan 8.230 nan 0.000 0.435 194 T N -0.609 114.073 114.554 0.213 0.000 2.746 194 T HA -0.193 4.239 4.350 0.137 0.000 0.267 194 T C 1.738 176.469 174.700 0.051 0.000 1.039 194 T CA 1.340 63.514 62.100 0.123 0.000 1.142 194 T CB -0.145 68.784 68.868 0.102 0.000 0.866 194 T HN 0.378 nan 8.240 nan 0.000 0.444 195 E N 0.616 120.841 120.200 0.042 0.000 2.110 195 E HA -0.077 4.355 4.350 0.137 0.000 0.193 195 E C 2.352 178.953 176.600 0.001 0.000 0.988 195 E CA 0.762 57.169 56.400 0.010 0.000 0.804 195 E CB -0.068 29.633 29.700 0.002 0.000 0.745 195 E HN 0.312 nan 8.360 nan 0.000 0.458 196 R N -0.903 119.619 120.500 0.036 0.000 2.307 196 R HA -0.007 4.415 4.340 0.137 0.000 0.199 196 R C 0.908 177.144 176.300 -0.107 0.000 1.000 196 R CA 0.619 56.736 56.100 0.029 0.000 1.023 196 R CB 0.421 30.811 30.300 0.150 0.000 0.908 196 R HN 0.295 nan 8.270 nan 0.000 0.473 197 G N -0.606 108.111 108.800 -0.138 0.000 2.175 197 G HA2 -0.229 3.813 3.960 0.137 0.000 0.182 197 G HA3 -0.229 3.813 3.960 0.137 0.000 0.182 197 G C -0.535 174.104 174.900 -0.436 0.000 1.003 197 G CA -0.649 44.275 45.100 -0.294 0.000 0.666 197 G HN 0.261 nan 8.290 nan 0.000 0.506 198 Y N 1.709 121.965 120.300 -0.073 0.000 2.587 198 Y HA 0.654 5.286 4.550 0.137 0.000 0.328 198 Y C 0.823 176.491 175.900 -0.386 0.000 0.980 198 Y CA -0.529 57.450 58.100 -0.202 0.000 1.272 198 Y CB 1.541 39.971 38.460 -0.050 0.000 1.094 198 Y HN 0.101 nan 8.280 nan 0.000 0.503 199 S N 4.252 119.767 115.700 -0.308 0.000 2.465 199 S HA 0.370 4.923 4.470 0.137 0.000 0.280 199 S C -0.954 173.358 174.600 -0.481 0.000 1.232 199 S CA -0.174 57.868 58.200 -0.263 0.000 1.066 199 S CB -0.481 62.621 63.200 -0.163 0.000 0.929 199 S HN 0.406 nan 8.310 nan 0.000 0.494 200 F N 4.481 124.455 119.950 0.040 0.000 2.496 200 F HA 0.474 5.083 4.527 0.138 0.000 0.341 200 F C 0.569 176.380 175.800 0.019 0.000 1.134 200 F CA -0.665 57.351 58.000 0.027 0.000 0.968 200 F CB 1.664 40.672 39.000 0.014 0.000 1.205 200 F HN 0.368 nan 8.300 nan 0.000 0.436 201 V N -0.391 119.620 119.914 0.162 0.000 3.161 201 V HA 0.006 4.209 4.120 0.137 0.000 0.228 201 V C 0.941 177.086 176.094 0.085 0.000 1.415 201 V CA 0.710 63.069 62.300 0.099 0.000 1.285 201 V CB 0.638 32.494 31.823 0.054 0.000 1.100 201 V HN 0.713 nan 8.190 nan 0.000 0.478 202 T N -0.549 114.055 114.554 0.084 0.000 2.726 202 T HA 0.094 4.526 4.350 0.137 0.000 0.294 202 T C 1.519 176.265 174.700 0.077 0.000 1.013 202 T CA 0.669 62.810 62.100 0.068 0.000 0.996 202 T CB 1.020 69.922 68.868 0.057 0.000 1.016 202 T HN 0.485 nan 8.240 nan 0.000 0.529 203 T N -1.415 113.179 114.554 0.067 0.000 2.821 203 T HA -0.003 4.429 4.350 0.137 0.000 0.267 203 T C 2.330 177.072 174.700 0.070 0.000 1.046 203 T CA 0.845 62.989 62.100 0.073 0.000 1.139 203 T CB -0.979 67.933 68.868 0.072 0.000 0.871 203 T HN 0.821 nan 8.240 nan 0.000 0.454 204 A N 2.011 124.869 122.820 0.064 0.000 1.902 204 A HA -0.103 4.299 4.320 0.137 0.000 0.217 204 A C 2.294 179.933 177.584 0.091 0.000 1.181 204 A CA 1.705 53.781 52.037 0.065 0.000 0.623 204 A CB -0.765 18.269 19.000 0.056 0.000 0.818 204 A HN 0.654 nan 8.150 nan 0.000 0.443 205 E N -1.007 119.268 120.200 0.125 0.000 2.204 205 E HA -0.162 4.270 4.350 0.137 0.000 0.194 205 E C 2.213 178.891 176.600 0.129 0.000 0.989 205 E CA 0.860 57.389 56.400 0.216 0.000 0.824 205 E CB -0.118 29.766 29.700 0.308 0.000 0.756 205 E HN 0.613 nan 8.360 nan 0.000 0.477 206 R N 1.030 121.577 120.500 0.078 0.000 2.096 206 R HA -0.164 4.258 4.340 0.137 0.000 0.235 206 R C 1.790 178.081 176.300 -0.015 0.000 1.127 206 R CA 1.249 57.360 56.100 0.017 0.000 0.968 206 R CB 0.143 30.465 30.300 0.037 0.000 0.861 206 R HN 0.026 nan 8.270 nan 0.000 0.440 207 E N 0.516 120.727 120.200 0.019 0.000 2.150 207 E HA -0.158 4.274 4.350 0.137 0.000 0.193 207 E C 2.000 178.593 176.600 -0.012 0.000 0.985 207 E CA 1.005 57.412 56.400 0.012 0.000 0.814 207 E CB -0.112 29.610 29.700 0.037 0.000 0.752 207 E HN 0.480 nan 8.360 nan 0.000 0.466 208 I N 0.340 120.904 120.570 -0.010 0.000 2.202 208 I HA -0.226 4.026 4.170 0.137 0.000 0.242 208 I C 2.336 178.309 176.117 -0.241 0.000 1.091 208 I CA 0.744 62.021 61.300 -0.039 0.000 1.368 208 I CB -0.213 37.825 38.000 0.063 0.000 1.058 208 I HN -0.078 nan 8.210 nan 0.000 0.410 209 V N 0.670 120.368 119.914 -0.359 0.000 2.427 209 V HA -0.247 3.955 4.120 0.137 0.000 0.248 209 V C 2.584 178.506 176.094 -0.288 0.000 1.051 209 V CA 1.645 63.652 62.300 -0.488 0.000 1.048 209 V CB -0.819 30.674 31.823 -0.551 0.000 0.666 209 V HN 0.394 nan 8.190 nan 0.000 0.456 210 R N 0.263 120.662 120.500 -0.169 0.000 2.103 210 R HA -0.271 4.151 4.340 0.137 0.000 0.242 210 R C 2.098 178.335 176.300 -0.105 0.000 1.142 210 R CA 2.441 58.478 56.100 -0.105 0.000 0.960 210 R CB -0.411 29.856 30.300 -0.055 0.000 0.858 210 R HN 0.602 nan 8.270 nan 0.000 0.439 211 D N -0.136 120.202 120.400 -0.104 0.000 2.117 211 D HA -0.128 4.594 4.640 0.137 0.000 0.197 211 D C 1.895 178.118 176.300 -0.130 0.000 0.987 211 D CA 1.441 55.410 54.000 -0.052 0.000 0.829 211 D CB -0.002 40.832 40.800 0.057 0.000 0.961 211 D HN 0.291 nan 8.370 nan 0.000 0.460 212 I N 0.388 120.715 120.570 -0.404 0.000 2.151 212 I HA -0.298 3.954 4.170 0.137 0.000 0.243 212 I C 2.530 178.522 176.117 -0.210 0.000 1.080 212 I CA 1.240 62.218 61.300 -0.537 0.000 1.339 212 I CB -0.434 37.124 38.000 -0.736 0.000 1.039 212 I HN 0.082 nan 8.210 nan 0.000 0.409 213 K N 1.356 121.660 120.400 -0.159 0.000 2.009 213 K HA -0.239 4.163 4.320 0.137 0.000 0.210 213 K C 1.954 178.565 176.600 0.019 0.000 1.049 213 K CA 1.955 58.226 56.287 -0.027 0.000 0.929 213 K CB -0.104 32.393 32.500 -0.005 0.000 0.714 213 K HN 0.372 nan 8.250 nan 0.000 0.440 214 E N 0.104 120.278 120.200 -0.043 0.000 2.153 214 E HA -0.163 4.269 4.350 0.137 0.000 0.194 214 E C 1.969 178.559 176.600 -0.015 0.000 0.988 214 E CA 1.165 57.523 56.400 -0.071 0.000 0.811 214 E CB 0.126 29.780 29.700 -0.077 0.000 0.746 214 E HN 0.308 nan 8.360 nan 0.000 0.466 215 K N -0.095 120.322 120.400 0.027 0.000 2.211 215 K HA 0.094 4.497 4.320 0.137 0.000 0.201 215 K C 1.747 178.406 176.600 0.098 0.000 1.052 215 K CA 0.538 56.868 56.287 0.072 0.000 0.973 215 K CB 0.434 33.016 32.500 0.136 0.000 0.766 215 K HN 0.065 nan 8.250 nan 0.000 0.466 216 L N -0.329 120.956 121.223 0.103 0.000 2.749 216 L HA 0.186 4.608 4.340 0.137 0.000 0.242 216 L C 0.397 177.403 176.870 0.226 0.000 1.103 216 L CA -0.372 54.554 54.840 0.143 0.000 0.906 216 L CB 0.838 42.956 42.059 0.098 0.000 1.228 216 L HN 0.069 nan 8.230 nan 0.000 0.517 217 C N 0.583 120.023 119.300 0.233 0.000 2.520 217 C HA 0.452 4.994 4.460 0.137 0.000 0.376 217 C C -0.031 175.252 174.990 0.489 0.000 1.268 217 C CA -0.398 58.799 59.018 0.299 0.000 2.414 217 C CB 0.034 27.956 27.740 0.302 0.000 2.521 217 C HN 0.395 nan 8.230 nan 0.000 0.618 218 Y N -1.586 118.870 120.300 0.260 0.000 2.656 218 Y HA 0.676 5.307 4.550 0.136 0.000 0.334 218 Y C -1.282 174.715 175.900 0.162 0.000 1.179 218 Y CA -1.325 56.922 58.100 0.246 0.000 1.050 218 Y CB 0.423 38.994 38.460 0.185 0.000 1.308 218 Y HN 0.267 nan 8.280 nan 0.000 0.456 219 V N 2.894 122.965 119.914 0.262 0.000 2.364 219 V HA 0.689 4.892 4.120 0.137 0.000 0.272 219 V C 0.469 176.657 176.094 0.156 0.000 1.036 219 V CA -0.309 62.056 62.300 0.109 0.000 0.880 219 V CB 0.574 32.473 31.823 0.125 0.000 0.991 219 V HN 1.008 nan 8.190 nan 0.000 0.460 220 A N 4.344 127.180 122.820 0.026 0.000 2.462 220 A HA 0.375 4.777 4.320 0.137 0.000 0.243 220 A C 0.936 178.473 177.584 -0.079 0.000 1.076 220 A CA -0.217 51.803 52.037 -0.029 0.000 0.773 220 A CB 0.292 19.160 19.000 -0.220 0.000 1.010 220 A HN 0.878 nan 8.150 nan 0.000 0.493 221 L N 1.037 122.219 121.223 -0.069 0.000 2.109 221 L HA 0.066 4.488 4.340 0.137 0.000 0.207 221 L C 0.432 177.227 176.870 -0.125 0.000 1.086 221 L CA 1.952 56.732 54.840 -0.101 0.000 0.760 221 L CB -0.018 42.001 42.059 -0.068 0.000 0.910 221 L HN 0.752 nan 8.230 nan 0.000 0.437 222 D N -1.656 118.679 120.400 -0.108 0.000 2.473 222 D HA 0.018 4.740 4.640 0.137 0.000 0.253 222 D C 0.534 176.790 176.300 -0.073 0.000 1.233 222 D CA -0.440 53.510 54.000 -0.082 0.000 0.908 222 D CB 0.967 41.720 40.800 -0.079 0.000 1.170 222 D HN 0.067 nan 8.370 nan 0.000 0.558 223 F N 3.939 123.801 119.950 -0.147 0.000 2.102 223 F HA -0.105 4.504 4.527 0.137 0.000 0.298 223 F C 1.837 177.617 175.800 -0.033 0.000 1.105 223 F CA 1.639 59.585 58.000 -0.090 0.000 1.239 223 F CB 0.295 39.292 39.000 -0.006 0.000 0.991 223 F HN 0.434 nan 8.300 nan 0.000 0.474 224 E N -0.035 120.137 120.200 -0.048 0.000 2.058 224 E HA -0.248 4.184 4.350 0.137 0.000 0.194 224 E C 1.930 178.430 176.600 -0.166 0.000 0.997 224 E CA 1.348 57.680 56.400 -0.113 0.000 0.801 224 E CB -0.343 29.357 29.700 -0.001 0.000 0.746 224 E HN 0.413 nan 8.360 nan 0.000 0.450 225 N N 0.871 119.487 118.700 -0.140 0.000 2.104 225 N HA -0.186 4.636 4.740 0.137 0.000 0.190 225 N C 1.772 177.163 175.510 -0.199 0.000 1.024 225 N CA 1.090 54.059 53.050 -0.136 0.000 0.853 225 N CB -0.267 38.154 38.487 -0.110 0.000 1.008 225 N HN 0.119 nan 8.380 nan 0.000 0.424 226 E N 0.181 120.178 120.200 -0.340 0.000 2.072 226 E HA -0.011 4.421 4.350 0.137 0.000 0.191 226 E C 1.862 178.254 176.600 -0.348 0.000 0.985 226 E CA 0.795 56.876 56.400 -0.531 0.000 0.801 226 E CB -0.056 28.966 29.700 -1.131 0.000 0.750 226 E HN 0.161 nan 8.360 nan 0.000 0.452 227 M N -0.134 119.292 119.600 -0.290 0.000 2.108 227 M HA -0.121 4.441 4.480 0.137 0.000 0.261 227 M C 2.302 178.580 176.300 -0.037 0.000 1.066 227 M CA 1.689 56.946 55.300 -0.071 0.000 1.107 227 M CB -1.232 31.223 32.600 -0.242 0.000 1.356 227 M HN 0.234 nan 8.290 nan 0.000 0.406 228 A N -0.357 122.417 122.820 -0.078 0.000 1.902 228 A HA -0.140 4.262 4.320 0.137 0.000 0.217 228 A C 2.318 179.887 177.584 -0.024 0.000 1.181 228 A CA 2.242 54.252 52.037 -0.044 0.000 0.623 228 A CB -1.097 17.873 19.000 -0.050 0.000 0.818 228 A HN 0.488 nan 8.150 nan 0.000 0.443 229 T N 0.327 114.859 114.554 -0.037 0.000 2.708 229 T HA -0.048 4.384 4.350 0.137 0.000 0.266 229 T C 2.209 176.928 174.700 0.031 0.000 1.037 229 T CA 1.677 63.770 62.100 -0.013 0.000 1.146 229 T CB -0.464 68.383 68.868 -0.035 0.000 0.865 229 T HN 0.601 nan 8.240 nan 0.000 0.435 230 A N 1.153 124.020 122.820 0.079 0.000 2.019 230 A HA 0.204 4.606 4.320 0.137 0.000 0.219 230 A C 2.509 180.129 177.584 0.060 0.000 1.164 230 A CA 1.663 53.770 52.037 0.117 0.000 0.644 230 A CB -0.806 18.332 19.000 0.229 0.000 0.805 230 A HN 0.510 nan 8.150 nan 0.000 0.449 231 A N -0.185 122.657 122.820 0.036 0.000 2.067 231 A HA 0.086 4.488 4.320 0.137 0.000 0.217 231 A C 2.185 179.776 177.584 0.013 0.000 1.156 231 A CA 1.779 53.826 52.037 0.017 0.000 0.683 231 A CB -0.412 18.592 19.000 0.005 0.000 0.808 231 A HN 0.969 nan 8.150 nan 0.000 0.455 232 S N -1.442 114.266 115.700 0.013 0.000 2.559 232 S HA 0.360 4.912 4.470 0.137 0.000 0.226 232 S C 0.451 175.058 174.600 0.011 0.000 1.000 232 S CA 0.575 58.779 58.200 0.008 0.000 0.948 232 S CB -0.329 62.871 63.200 0.001 0.000 0.870 232 S HN 1.095 nan 8.310 nan 0.000 0.497 233 S N 0.594 116.305 115.700 0.019 0.000 2.643 233 S HA 0.534 5.086 4.470 0.137 0.000 0.270 233 S C 0.057 174.675 174.600 0.030 0.000 1.166 233 S CA 0.006 58.218 58.200 0.020 0.000 0.815 233 S CB 0.852 64.062 63.200 0.016 0.000 1.139 233 S HN 0.492 nan 8.310 nan 0.000 0.472 234 S N 0.098 115.815 115.700 0.028 0.000 2.597 234 S HA 0.131 4.683 4.470 0.137 0.000 0.224 234 S C 1.583 176.207 174.600 0.040 0.000 0.955 234 S CA 0.411 58.632 58.200 0.035 0.000 0.933 234 S CB -0.574 62.642 63.200 0.028 0.000 0.788 234 S HN 1.222 nan 8.310 nan 0.000 0.488 235 S N 2.097 117.820 115.700 0.038 0.000 2.419 235 S HA 0.064 4.616 4.470 0.137 0.000 0.233 235 S C 1.439 176.070 174.600 0.052 0.000 1.016 235 S CA 0.579 58.798 58.200 0.033 0.000 0.974 235 S CB -0.744 62.468 63.200 0.020 0.000 0.786 235 S HN 0.606 nan 8.310 nan 0.000 0.492 236 L N 0.762 122.038 121.223 0.088 0.000 2.607 236 L HA 0.326 4.748 4.340 0.137 0.000 0.228 236 L C 0.442 177.399 176.870 0.145 0.000 1.123 236 L CA -0.041 54.888 54.840 0.149 0.000 0.890 236 L CB -0.219 41.991 42.059 0.253 0.000 1.103 236 L HN 0.281 nan 8.230 nan 0.000 0.468 237 E N 1.664 121.921 120.200 0.094 0.000 2.360 237 E HA 0.223 4.655 4.350 0.137 0.000 0.269 237 E C -0.330 176.313 176.600 0.072 0.000 1.022 237 E CA 0.107 56.553 56.400 0.076 0.000 0.887 237 E CB 0.924 30.656 29.700 0.054 0.000 0.990 237 E HN -0.029 nan 8.360 nan 0.000 0.426 238 K N 1.232 121.676 120.400 0.073 0.000 2.477 238 K HA 0.476 4.878 4.320 0.137 0.000 0.255 238 K C -0.889 175.751 176.600 0.066 0.000 0.952 238 K CA -0.764 55.566 56.287 0.071 0.000 0.826 238 K CB 2.315 34.871 32.500 0.093 0.000 1.331 238 K HN 0.322 nan 8.250 nan 0.000 0.437 239 S N 0.687 116.428 115.700 0.068 0.000 2.568 239 S HA 0.587 5.139 4.470 0.137 0.000 0.302 239 S C -1.458 173.217 174.600 0.124 0.000 1.082 239 S CA -0.676 57.566 58.200 0.071 0.000 1.009 239 S CB 1.157 64.382 63.200 0.041 0.000 1.069 239 S HN 0.540 nan 8.310 nan 0.000 0.500 240 Y N 1.164 121.445 120.300 -0.032 0.000 2.396 240 Y HA 0.353 4.984 4.550 0.136 0.000 0.332 240 Y C -0.685 175.200 175.900 -0.025 0.000 1.034 240 Y CA -0.490 57.593 58.100 -0.030 0.000 1.057 240 Y CB 1.179 39.612 38.460 -0.046 0.000 1.220 240 Y HN 0.701 nan 8.280 nan 0.000 0.440 241 E N 6.833 126.890 120.200 -0.239 0.000 2.130 241 E HA 0.337 4.769 4.350 0.137 0.000 0.284 241 E C -0.970 175.606 176.600 -0.041 0.000 1.018 241 E CA -0.412 55.928 56.400 -0.101 0.000 0.817 241 E CB 0.704 30.326 29.700 -0.130 0.000 1.078 241 E HN 0.718 nan 8.360 nan 0.000 0.396 242 L N 5.619 126.924 121.223 0.136 0.000 2.472 242 L HA 0.142 4.564 4.340 0.137 0.000 0.260 242 L C -1.454 175.481 176.870 0.108 0.000 1.209 242 L CA -1.621 53.343 54.840 0.206 0.000 0.817 242 L CB 0.177 42.373 42.059 0.228 0.000 1.106 242 L HN 0.534 nan 8.230 nan 0.000 0.479 243 P HA -0.176 nan 4.420 nan 0.000 0.217 243 P C 0.532 177.865 177.300 0.055 0.000 1.148 243 P CA 1.107 64.251 63.100 0.072 0.000 0.828 243 P CB 0.002 31.752 31.700 0.083 0.000 0.783 244 D N -2.082 118.358 120.400 0.066 0.000 2.336 244 D HA 0.084 4.806 4.640 0.137 0.000 0.229 244 D C 1.430 177.756 176.300 0.043 0.000 1.061 244 D CA 0.555 54.584 54.000 0.048 0.000 0.875 244 D CB -0.955 39.871 40.800 0.044 0.000 0.904 244 D HN 0.220 nan 8.370 nan 0.000 0.525 245 G N -0.245 108.582 108.800 0.045 0.000 2.199 245 G HA2 -0.332 3.710 3.960 0.137 0.000 0.254 245 G HA3 -0.332 3.710 3.960 0.137 0.000 0.254 245 G C 0.171 175.100 174.900 0.049 0.000 0.982 245 G CA 0.106 45.227 45.100 0.035 0.000 0.632 245 G HN 0.484 nan 8.290 nan 0.000 0.529 246 Q N 0.062 119.907 119.800 0.075 0.000 2.330 246 Q HA 0.426 4.848 4.340 0.137 0.000 0.279 246 Q C 0.018 176.072 176.000 0.090 0.000 1.024 246 Q CA 0.147 56.013 55.803 0.105 0.000 0.900 246 Q CB 1.623 30.460 28.738 0.164 0.000 1.221 246 Q HN 0.222 nan 8.270 nan 0.000 0.396 247 V N 5.145 125.107 119.914 0.080 0.000 2.328 247 V HA 0.318 4.520 4.120 0.137 0.000 0.278 247 V C 0.037 176.144 176.094 0.021 0.000 1.021 247 V CA -0.411 61.920 62.300 0.052 0.000 0.838 247 V CB 0.834 32.681 31.823 0.040 0.000 0.999 247 V HN 0.619 nan 8.190 nan 0.000 0.447 248 I N 3.976 124.511 120.570 -0.059 0.000 2.396 248 I HA 0.363 4.615 4.170 0.137 0.000 0.292 248 I C 0.441 176.513 176.117 -0.075 0.000 0.999 248 I CA 0.141 61.294 61.300 -0.244 0.000 1.310 248 I CB 1.611 39.349 38.000 -0.437 0.000 1.404 248 I HN 0.498 nan 8.210 nan 0.000 0.496 249 T N 7.162 121.686 114.554 -0.049 0.000 2.797 249 T HA 0.649 5.081 4.350 0.137 0.000 0.279 249 T C -0.297 174.395 174.700 -0.014 0.000 0.991 249 T CA -0.412 61.688 62.100 -0.000 0.000 0.979 249 T CB 1.169 70.055 68.868 0.030 0.000 0.943 249 T HN 0.450 nan 8.240 nan 0.000 0.444 250 I N -0.565 120.000 120.570 -0.008 0.000 2.689 250 I HA 0.944 5.196 4.170 0.137 0.000 0.299 250 I C 0.427 176.548 176.117 0.006 0.000 1.059 250 I CA -0.978 60.308 61.300 -0.024 0.000 1.055 250 I CB 2.139 40.100 38.000 -0.064 0.000 1.243 250 I HN 0.690 nan 8.210 nan 0.000 0.425 251 G N 3.032 111.822 108.800 -0.016 0.000 2.477 251 G HA2 0.021 4.063 3.960 0.137 0.000 0.197 251 G HA3 0.021 4.063 3.960 0.137 0.000 0.197 251 G C 0.686 175.537 174.900 -0.081 0.000 1.860 251 G CA 0.466 45.580 45.100 0.024 0.000 0.714 251 G HN 0.723 nan 8.290 nan 0.000 0.782 252 N N 1.455 120.031 118.700 -0.207 0.000 2.453 252 N HA -0.018 4.805 4.740 0.137 0.000 0.183 252 N C 1.455 176.466 175.510 -0.831 0.000 1.041 252 N CA 1.635 54.258 53.050 -0.712 0.000 0.900 252 N CB -0.317 37.899 38.487 -0.451 0.000 0.961 252 N HN 0.424 nan 8.380 nan 0.000 0.443 253 E N 0.633 120.587 120.200 -0.411 0.000 2.160 253 E HA -0.088 4.344 4.350 0.137 0.000 0.195 253 E C 1.872 178.283 176.600 -0.315 0.000 0.991 253 E CA 0.942 57.145 56.400 -0.328 0.000 0.810 253 E CB -0.150 29.418 29.700 -0.220 0.000 0.742 253 E HN 0.464 nan 8.360 nan 0.000 0.466 254 R N -0.192 120.142 120.500 -0.277 0.000 2.091 254 R HA -0.151 4.271 4.340 0.137 0.000 0.238 254 R C 1.931 178.076 176.300 -0.257 0.000 1.136 254 R CA 1.813 57.831 56.100 -0.138 0.000 0.959 254 R CB -0.398 29.965 30.300 0.104 0.000 0.856 254 R HN 0.406 nan 8.270 nan 0.000 0.437 255 F N -1.561 118.180 119.950 -0.348 0.000 2.717 255 F HA 0.372 4.981 4.527 0.136 0.000 0.297 255 F C 1.748 177.551 175.800 0.006 0.000 1.113 255 F CA -0.553 57.220 58.000 -0.379 0.000 1.319 255 F CB -0.124 38.492 39.000 -0.640 0.000 1.097 255 F HN -0.327 nan 8.300 nan 0.000 0.595 256 R N 0.210 120.594 120.500 -0.193 0.000 2.092 256 R HA -0.112 4.310 4.340 0.137 0.000 0.231 256 R C 2.378 178.835 176.300 0.261 0.000 1.119 256 R CA 1.436 57.662 56.100 0.210 0.000 0.970 256 R CB -0.996 29.334 30.300 0.050 0.000 0.864 256 R HN 0.579 nan 8.270 nan 0.000 0.440 257 C N 1.568 120.903 119.300 0.059 0.000 2.455 257 C HA 0.004 4.547 4.460 0.137 0.000 0.281 257 C C -0.527 174.494 174.990 0.051 0.000 1.237 257 C CA 0.748 59.838 59.018 0.120 0.000 1.726 257 C CB -0.962 26.767 27.740 -0.019 0.000 2.068 257 C HN 0.302 nan 8.230 nan 0.000 0.466 258 P HA -0.043 nan 4.420 nan 0.000 0.233 258 P C 1.079 178.277 177.300 -0.170 0.000 1.167 258 P CA 1.428 64.302 63.100 -0.378 0.000 0.770 258 P CB -0.299 30.810 31.700 -0.984 0.000 0.837 259 E N 0.662 120.808 120.200 -0.090 0.000 2.209 259 E HA -0.138 4.294 4.350 0.137 0.000 0.196 259 E C 1.647 177.986 176.600 -0.435 0.000 0.993 259 E CA 1.588 57.859 56.400 -0.215 0.000 0.819 259 E CB -1.309 28.160 29.700 -0.385 0.000 0.745 259 E HN 0.108 nan 8.360 nan 0.000 0.477 260 T N 0.819 115.151 114.554 -0.370 0.000 2.778 260 T HA -0.180 4.252 4.350 0.137 0.000 0.269 260 T C 1.714 176.216 174.700 -0.330 0.000 1.050 260 T CA 1.365 63.222 62.100 -0.405 0.000 1.137 260 T CB -0.262 68.472 68.868 -0.223 0.000 0.860 260 T HN 0.186 nan 8.240 nan 0.000 0.468 261 L N -0.568 120.482 121.223 -0.288 0.000 2.083 261 L HA -0.052 4.370 4.340 0.137 0.000 0.209 261 L C 2.071 178.638 176.870 -0.504 0.000 1.083 261 L CA 1.408 56.012 54.840 -0.393 0.000 0.752 261 L CB -0.496 41.270 42.059 -0.488 0.000 0.899 261 L HN 0.265 nan 8.230 nan 0.000 0.433 262 F N -1.015 118.796 119.950 -0.231 0.000 2.569 262 F HA 0.049 4.658 4.527 0.137 0.000 0.295 262 F C 1.095 176.781 175.800 -0.191 0.000 1.115 262 F CA 0.313 58.210 58.000 -0.172 0.000 1.450 262 F CB 0.180 38.977 39.000 -0.338 0.000 1.107 262 F HN 0.016 nan 8.300 nan 0.000 0.563 263 Q N 0.353 119.981 119.800 -0.285 0.000 3.064 263 Q HA 0.197 4.620 4.340 0.137 0.000 0.258 263 Q C -2.173 173.597 176.000 -0.384 0.000 0.972 263 Q CA -1.527 54.034 55.803 -0.403 0.000 0.761 263 Q CB 1.238 29.493 28.738 -0.805 0.000 1.281 263 Q HN 0.030 nan 8.270 nan 0.000 0.455 264 P HA -0.183 nan 4.420 nan 0.000 0.225 264 P C 1.422 178.665 177.300 -0.095 0.000 1.148 264 P CA 1.172 64.173 63.100 -0.166 0.000 0.779 264 P CB 0.236 31.858 31.700 -0.131 0.000 0.780 265 S N -1.705 113.974 115.700 -0.036 0.000 2.442 265 S HA -0.180 4.372 4.470 0.137 0.000 0.236 265 S C 1.706 176.379 174.600 0.122 0.000 1.007 265 S CA 0.802 59.026 58.200 0.041 0.000 0.965 265 S CB -1.584 61.663 63.200 0.077 0.000 0.773 265 S HN -0.060 nan 8.310 nan 0.000 0.504 266 F N 2.599 122.429 119.950 -0.200 0.000 2.236 266 F HA 0.063 4.673 4.527 0.137 0.000 0.302 266 F C 1.833 177.371 175.800 -0.436 0.000 1.073 266 F CA 0.358 58.183 58.000 -0.292 0.000 1.336 266 F CB -0.584 38.183 39.000 -0.388 0.000 1.040 266 F HN 0.449 nan 8.300 nan 0.000 0.507 267 I N -3.752 116.694 120.570 -0.208 0.000 3.856 267 I HA 0.550 4.802 4.170 0.137 0.000 0.330 267 I C 1.204 177.263 176.117 -0.098 0.000 1.546 267 I CA 0.383 61.552 61.300 -0.218 0.000 1.132 267 I CB -0.002 37.837 38.000 -0.269 0.000 1.157 267 I HN 0.093 nan 8.210 nan 0.000 0.440 268 G N 1.843 110.607 108.800 -0.060 0.000 2.147 268 G HA2 -0.260 3.782 3.960 0.137 0.000 0.244 268 G HA3 -0.260 3.782 3.960 0.137 0.000 0.244 268 G C 0.005 174.882 174.900 -0.038 0.000 1.005 268 G CA 0.234 45.313 45.100 -0.035 0.000 0.713 268 G HN 0.472 nan 8.290 nan 0.000 0.515 269 M N -0.016 119.553 119.600 -0.051 0.000 2.233 269 M HA 0.348 4.910 4.480 0.137 0.000 0.355 269 M C 1.101 177.375 176.300 -0.043 0.000 1.191 269 M CA -0.272 54.996 55.300 -0.053 0.000 1.101 269 M CB 1.068 33.624 32.600 -0.074 0.000 1.592 269 M HN 0.142 nan 8.290 nan 0.000 0.461 270 E N 0.714 120.892 120.200 -0.037 0.000 2.476 270 E HA 0.073 4.505 4.350 0.137 0.000 0.191 270 E C -0.239 176.338 176.600 -0.038 0.000 1.064 270 E CA -0.105 56.277 56.400 -0.030 0.000 0.866 270 E CB 0.333 30.020 29.700 -0.022 0.000 0.952 270 E HN 0.581 nan 8.360 nan 0.000 0.492 271 S N 1.307 116.975 115.700 -0.053 0.000 2.585 271 S HA 0.331 4.883 4.470 0.137 0.000 0.273 271 S C 0.300 174.858 174.600 -0.070 0.000 1.339 271 S CA -0.637 57.525 58.200 -0.063 0.000 1.028 271 S CB 1.251 64.403 63.200 -0.079 0.000 0.906 271 S HN 0.298 nan 8.310 nan 0.000 0.528 272 A N 1.931 124.707 122.820 -0.074 0.000 2.520 272 A HA 0.501 4.903 4.320 0.137 0.000 0.235 272 A C 0.955 178.469 177.584 -0.117 0.000 1.065 272 A CA 0.084 52.064 52.037 -0.096 0.000 0.764 272 A CB -0.458 18.480 19.000 -0.104 0.000 1.002 272 A HN 0.915 nan 8.150 nan 0.000 0.502 273 G N -0.180 108.548 108.800 -0.120 0.000 2.616 273 G HA2 0.402 4.444 3.960 0.137 0.000 0.268 273 G HA3 0.402 4.444 3.960 0.137 0.000 0.268 273 G C 1.017 175.844 174.900 -0.122 0.000 1.213 273 G CA -0.073 44.980 45.100 -0.079 0.000 0.926 273 G HN 1.210 nan 8.290 nan 0.000 0.523 274 I N -1.649 118.833 120.570 -0.148 0.000 2.454 274 I HA -0.158 4.095 4.170 0.137 0.000 0.254 274 I C 2.223 178.337 176.117 -0.005 0.000 1.156 274 I CA 1.593 62.796 61.300 -0.162 0.000 1.433 274 I CB -0.532 37.275 38.000 -0.322 0.000 1.082 274 I HN 0.602 nan 8.210 nan 0.000 0.432 275 H N 1.505 120.553 119.070 -0.037 0.000 2.395 275 H HA -0.001 4.637 4.556 0.136 0.000 0.299 275 H C 1.585 176.975 175.328 0.103 0.000 1.070 275 H CA 1.568 57.680 56.048 0.105 0.000 1.356 275 H CB -0.966 28.929 29.762 0.222 0.000 1.401 275 H HN 0.512 nan 8.280 nan 0.000 0.524 276 E N 0.658 120.524 120.200 -0.557 0.000 2.072 276 E HA -0.113 4.319 4.350 0.137 0.000 0.191 276 E C 2.416 178.973 176.600 -0.071 0.000 0.985 276 E CA 1.910 58.128 56.400 -0.304 0.000 0.801 276 E CB 0.004 29.459 29.700 -0.408 0.000 0.750 276 E HN 0.729 nan 8.360 nan 0.000 0.452 277 T N -1.198 113.296 114.554 -0.099 0.000 2.788 277 T HA -0.134 4.298 4.350 0.137 0.000 0.268 277 T C 2.067 176.746 174.700 -0.035 0.000 1.044 277 T CA 1.608 63.670 62.100 -0.063 0.000 1.139 277 T CB -0.596 68.223 68.868 -0.083 0.000 0.867 277 T HN -0.034 nan 8.240 nan 0.000 0.454 278 T N 0.869 115.423 114.554 -0.001 0.000 2.674 278 T HA -0.075 4.357 4.350 0.137 0.000 0.265 278 T C 1.477 176.188 174.700 0.019 0.000 1.039 278 T CA 1.576 63.685 62.100 0.015 0.000 1.150 278 T CB -0.690 68.218 68.868 0.068 0.000 0.864 278 T HN 0.539 nan 8.240 nan 0.000 0.427 279 Y N 2.845 123.130 120.300 -0.026 0.000 2.128 279 Y HA -0.192 4.440 4.550 0.137 0.000 0.284 279 Y C 2.207 178.082 175.900 -0.042 0.000 1.154 279 Y CA 1.337 59.432 58.100 -0.008 0.000 1.149 279 Y CB -0.571 37.915 38.460 0.043 0.000 0.976 279 Y HN 0.114 nan 8.280 nan 0.000 0.505 280 N N -0.423 118.201 118.700 -0.128 0.000 2.120 280 N HA -0.194 4.628 4.740 0.137 0.000 0.188 280 N C 2.188 177.573 175.510 -0.208 0.000 1.024 280 N CA 1.436 54.371 53.050 -0.191 0.000 0.852 280 N CB -0.809 37.638 38.487 -0.066 0.000 1.003 280 N HN 0.393 nan 8.380 nan 0.000 0.424 281 S N 0.701 116.303 115.700 -0.162 0.000 2.356 281 S HA 0.014 4.566 4.470 0.137 0.000 0.223 281 S C 1.997 176.469 174.600 -0.213 0.000 1.032 281 S CA 0.641 58.744 58.200 -0.162 0.000 1.005 281 S CB -0.250 62.877 63.200 -0.122 0.000 0.867 281 S HN 0.228 nan 8.310 nan 0.000 0.449 282 I N 1.374 121.781 120.570 -0.271 0.000 2.208 282 I HA -0.182 4.070 4.170 0.137 0.000 0.245 282 I C 2.194 178.129 176.117 -0.303 0.000 1.097 282 I CA 1.069 62.169 61.300 -0.334 0.000 1.363 282 I CB -0.299 37.383 38.000 -0.531 0.000 1.051 282 I HN 0.358 nan 8.210 nan 0.000 0.413 283 M N -0.012 119.364 119.600 -0.373 0.000 2.557 283 M HA -0.081 4.482 4.480 0.137 0.000 0.259 283 M C 1.784 177.988 176.300 -0.159 0.000 1.086 283 M CA 1.218 56.341 55.300 -0.295 0.000 1.096 283 M CB -0.793 31.550 32.600 -0.428 0.000 1.424 283 M HN 0.114 nan 8.290 nan 0.000 0.488 284 K N -0.478 119.838 120.400 -0.139 0.000 2.365 284 K HA 0.093 4.495 4.320 0.137 0.000 0.197 284 K C 0.685 177.293 176.600 0.013 0.000 1.042 284 K CA 0.188 56.446 56.287 -0.049 0.000 0.987 284 K CB -0.113 32.349 32.500 -0.065 0.000 0.779 284 K HN 0.314 nan 8.250 nan 0.000 0.484 285 C N 1.820 121.081 119.300 -0.065 0.000 2.500 285 C HA 0.161 4.703 4.460 0.137 0.000 0.367 285 C C 0.905 175.881 174.990 -0.023 0.000 1.283 285 C CA -1.287 57.709 59.018 -0.036 0.000 2.456 285 C CB 0.601 28.276 27.740 -0.109 0.000 2.457 285 C HN 0.407 nan 8.230 nan 0.000 0.632 286 D N 0.749 121.128 120.400 -0.036 0.000 2.531 286 D HA -0.065 4.657 4.640 0.137 0.000 0.239 286 D C 1.028 177.291 176.300 -0.061 0.000 1.144 286 D CA 0.349 54.312 54.000 -0.063 0.000 0.869 286 D CB 0.364 41.088 40.800 -0.126 0.000 1.160 286 D HN 0.577 nan 8.370 nan 0.000 0.484 287 I N 3.481 124.028 120.570 -0.037 0.000 2.236 287 I HA -0.324 3.928 4.170 0.137 0.000 0.249 287 I C 1.190 177.301 176.117 -0.010 0.000 1.102 287 I CA 1.509 62.800 61.300 -0.015 0.000 1.365 287 I CB 0.211 38.210 38.000 -0.003 0.000 1.051 287 I HN 0.372 nan 8.210 nan 0.000 0.420 288 D N 0.490 120.872 120.400 -0.029 0.000 2.348 288 D HA -0.063 4.659 4.640 0.137 0.000 0.216 288 D C 1.830 178.117 176.300 -0.022 0.000 0.970 288 D CA 1.383 55.372 54.000 -0.019 0.000 0.889 288 D CB -0.029 40.755 40.800 -0.026 0.000 0.912 288 D HN 0.673 nan 8.370 nan 0.000 0.524 289 I N -2.753 117.781 120.570 -0.061 0.000 4.018 289 I HA 0.195 4.448 4.170 0.137 0.000 0.337 289 I C 1.802 177.918 176.117 -0.001 0.000 1.327 289 I CA -0.289 60.986 61.300 -0.042 0.000 1.100 289 I CB 0.292 38.195 38.000 -0.161 0.000 1.025 289 I HN -0.309 nan 8.210 nan 0.000 0.396 290 R N 1.899 122.401 120.500 0.003 0.000 2.081 290 R HA -0.142 4.280 4.340 0.137 0.000 0.235 290 R C 2.205 178.590 176.300 0.140 0.000 1.131 290 R CA 1.699 57.804 56.100 0.007 0.000 0.960 290 R CB -0.373 29.956 30.300 0.049 0.000 0.856 290 R HN 0.410 nan 8.270 nan 0.000 0.436 291 K N 0.863 121.371 120.400 0.181 0.000 2.063 291 K HA -0.197 4.206 4.320 0.137 0.000 0.208 291 K C 1.282 177.988 176.600 0.177 0.000 1.048 291 K CA 1.974 58.388 56.287 0.211 0.000 0.928 291 K CB 0.012 32.587 32.500 0.126 0.000 0.713 291 K HN 0.087 nan 8.250 nan 0.000 0.442 292 D N 0.720 121.194 120.400 0.122 0.000 2.144 292 D HA -0.124 4.598 4.640 0.137 0.000 0.200 292 D C 2.021 178.376 176.300 0.093 0.000 0.978 292 D CA 0.851 54.916 54.000 0.109 0.000 0.833 292 D CB -0.062 40.808 40.800 0.117 0.000 0.961 292 D HN 0.259 nan 8.370 nan 0.000 0.470 293 L N -0.264 120.990 121.223 0.050 0.000 2.017 293 L HA -0.194 4.228 4.340 0.137 0.000 0.208 293 L C 2.435 179.309 176.870 0.006 0.000 1.073 293 L CA 0.997 55.826 54.840 -0.018 0.000 0.745 293 L CB -0.582 41.398 42.059 -0.131 0.000 0.894 293 L HN 0.025 nan 8.230 nan 0.000 0.432 294 Y N 0.229 120.558 120.300 0.049 0.000 2.256 294 Y HA -0.199 4.433 4.550 0.137 0.000 0.288 294 Y C 2.479 178.409 175.900 0.051 0.000 1.155 294 Y CA 1.115 59.249 58.100 0.056 0.000 1.203 294 Y CB -0.496 38.000 38.460 0.060 0.000 0.980 294 Y HN 0.134 nan 8.280 nan 0.000 0.530 295 A N -0.971 121.970 122.820 0.202 0.000 2.251 295 A HA 0.101 4.503 4.320 0.137 0.000 0.209 295 A C 0.662 178.303 177.584 0.094 0.000 1.187 295 A CA 0.273 52.388 52.037 0.128 0.000 0.823 295 A CB -0.207 18.857 19.000 0.106 0.000 0.846 295 A HN 0.348 nan 8.150 nan 0.000 0.486 296 N N 1.145 119.898 118.700 0.088 0.000 2.646 296 N HA 0.071 4.893 4.740 0.137 0.000 0.296 296 N C -1.444 174.096 175.510 0.051 0.000 1.886 296 N CA -0.190 52.898 53.050 0.063 0.000 0.855 296 N CB 0.395 38.916 38.487 0.057 0.000 1.336 296 N HN 0.279 nan 8.380 nan 0.000 0.496 297 N N 1.121 119.858 118.700 0.061 0.000 2.406 297 N HA 0.174 4.996 4.740 0.137 0.000 0.251 297 N C -0.450 175.087 175.510 0.044 0.000 1.069 297 N CA 0.116 53.196 53.050 0.050 0.000 0.947 297 N CB 2.102 40.634 38.487 0.075 0.000 1.111 297 N HN -0.051 nan 8.380 nan 0.000 0.497 298 V N 4.281 124.212 119.914 0.029 0.000 2.398 298 V HA 0.360 4.562 4.120 0.137 0.000 0.286 298 V C 0.474 176.580 176.094 0.020 0.000 1.026 298 V CA -0.576 61.739 62.300 0.025 0.000 0.868 298 V CB 1.618 33.450 31.823 0.016 0.000 0.982 298 V HN 0.531 nan 8.190 nan 0.000 0.443 299 M N 3.861 123.476 119.600 0.026 0.000 2.233 299 M HA 0.490 5.052 4.480 0.137 0.000 0.355 299 M C -0.027 176.279 176.300 0.009 0.000 1.191 299 M CA 0.221 55.534 55.300 0.022 0.000 1.101 299 M CB 1.608 34.230 32.600 0.036 0.000 1.592 299 M HN 0.662 nan 8.290 nan 0.000 0.461 300 S N 1.975 117.676 115.700 0.000 0.000 2.549 300 S HA 0.912 5.464 4.470 0.137 0.000 0.280 300 S C -0.546 174.043 174.600 -0.018 0.000 1.109 300 S CA 0.211 58.406 58.200 -0.009 0.000 0.905 300 S CB 1.883 65.077 63.200 -0.011 0.000 1.081 300 S HN 1.184 nan 8.310 nan 0.000 0.477 301 G N 1.696 110.473 108.800 -0.038 0.000 2.650 301 G HA2 0.166 4.208 3.960 0.137 0.000 0.686 301 G HA3 0.166 4.208 3.960 0.137 0.000 0.686 301 G C 0.696 175.544 174.900 -0.087 0.000 1.205 301 G CA -0.069 45.000 45.100 -0.053 0.000 0.781 301 G HN 1.527 nan 8.290 nan 0.000 0.648 302 G N -0.767 107.965 108.800 -0.113 0.000 2.450 302 G HA2 0.021 4.063 3.960 0.137 0.000 0.220 302 G HA3 0.021 4.063 3.960 0.137 0.000 0.220 302 G C 1.675 176.488 174.900 -0.146 0.000 1.130 302 G CA 2.277 47.287 45.100 -0.151 0.000 0.760 302 G HN 1.310 nan 8.290 nan 0.000 0.557 303 T N 0.619 115.128 114.554 -0.074 0.000 3.118 303 T HA -0.003 4.429 4.350 0.137 0.000 0.260 303 T C 2.423 177.173 174.700 0.084 0.000 1.139 303 T CA 1.452 63.556 62.100 0.006 0.000 1.085 303 T CB -0.162 68.740 68.868 0.056 0.000 0.934 303 T HN 0.545 nan 8.240 nan 0.000 0.518 304 T N -0.720 113.844 114.554 0.018 0.000 3.169 304 T HA 0.185 4.617 4.350 0.137 0.000 0.250 304 T C 1.672 176.391 174.700 0.031 0.000 1.111 304 T CA -0.091 62.046 62.100 0.061 0.000 1.010 304 T CB -0.267 68.620 68.868 0.032 0.000 0.984 304 T HN 0.072 nan 8.240 nan 0.000 0.537 305 M N 0.596 120.139 119.600 -0.095 0.000 2.562 305 M HA 0.229 4.791 4.480 0.137 0.000 0.257 305 M C -0.295 175.943 176.300 -0.103 0.000 1.099 305 M CA -0.068 55.151 55.300 -0.135 0.000 1.099 305 M CB -1.008 31.463 32.600 -0.216 0.000 1.427 305 M HN 0.313 nan 8.290 nan 0.000 0.489 306 Y N 1.743 122.072 120.300 0.048 0.000 2.717 306 Y HA 0.021 4.655 4.550 0.139 0.000 0.330 306 Y C -1.648 174.313 175.900 0.102 0.000 1.217 306 Y CA -1.721 56.433 58.100 0.089 0.000 1.506 306 Y CB -0.896 37.633 38.460 0.114 0.000 1.268 306 Y HN 0.107 nan 8.280 nan 0.000 0.561 307 P HA 0.025 nan 4.420 nan 0.000 0.264 307 P C 0.841 178.279 177.300 0.229 0.000 1.183 307 P CA 1.652 64.862 63.100 0.184 0.000 0.763 307 P CB 0.532 32.317 31.700 0.141 0.000 0.807 308 G N 2.611 111.502 108.800 0.152 0.000 2.217 308 G HA2 -0.336 3.706 3.960 0.137 0.000 0.246 308 G HA3 -0.336 3.706 3.960 0.137 0.000 0.246 308 G C 0.898 175.876 174.900 0.131 0.000 0.990 308 G CA 0.226 45.408 45.100 0.136 0.000 0.627 308 G HN 0.559 nan 8.290 nan 0.000 0.522 309 I N 0.995 121.673 120.570 0.180 0.000 2.353 309 I HA 0.168 4.420 4.170 0.137 0.000 0.248 309 I C 2.891 179.109 176.117 0.169 0.000 1.119 309 I CA 2.036 63.463 61.300 0.213 0.000 1.417 309 I CB -0.190 37.972 38.000 0.270 0.000 1.078 309 I HN 0.343 nan 8.210 nan 0.000 0.421 310 A N 0.175 123.069 122.820 0.123 0.000 1.898 310 A HA -0.231 4.171 4.320 0.137 0.000 0.216 310 A C 1.908 179.536 177.584 0.074 0.000 1.181 310 A CA 2.021 54.116 52.037 0.098 0.000 0.620 310 A CB -0.666 18.379 19.000 0.075 0.000 0.819 310 A HN 0.417 nan 8.150 nan 0.000 0.442 311 D N -0.786 119.646 120.400 0.052 0.000 2.117 311 D HA -0.130 4.592 4.640 0.137 0.000 0.197 311 D C 2.107 178.404 176.300 -0.005 0.000 0.987 311 D CA 1.358 55.371 54.000 0.022 0.000 0.829 311 D CB -0.233 40.574 40.800 0.011 0.000 0.961 311 D HN 0.351 nan 8.370 nan 0.000 0.460 312 R N 0.329 120.814 120.500 -0.025 0.000 2.073 312 R HA -0.077 4.345 4.340 0.137 0.000 0.234 312 R C 2.025 178.284 176.300 -0.069 0.000 1.134 312 R CA 1.164 57.180 56.100 -0.139 0.000 0.952 312 R CB -0.661 29.450 30.300 -0.316 0.000 0.850 312 R HN 0.089 nan 8.270 nan 0.000 0.433 313 M N 0.331 119.987 119.600 0.094 0.000 2.159 313 M HA -0.103 4.459 4.480 0.137 0.000 0.263 313 M C 2.079 178.448 176.300 0.115 0.000 1.063 313 M CA 1.870 57.279 55.300 0.182 0.000 1.110 313 M CB -0.414 32.313 32.600 0.212 0.000 1.374 313 M HN 0.271 nan 8.290 nan 0.000 0.411 314 Q N 0.306 120.152 119.800 0.076 0.000 2.061 314 Q HA -0.243 4.180 4.340 0.137 0.000 0.204 314 Q C 2.084 178.105 176.000 0.034 0.000 0.984 314 Q CA 2.473 58.311 55.803 0.059 0.000 0.846 314 Q CB -0.338 28.424 28.738 0.041 0.000 0.902 314 Q HN 0.619 nan 8.270 nan 0.000 0.421 315 K N -0.528 119.872 120.400 0.001 0.000 2.026 315 K HA -0.183 4.219 4.320 0.137 0.000 0.208 315 K C 1.868 178.458 176.600 -0.017 0.000 1.048 315 K CA 1.557 57.828 56.287 -0.026 0.000 0.929 315 K CB -0.018 32.442 32.500 -0.067 0.000 0.713 315 K HN 0.186 nan 8.250 nan 0.000 0.439 316 E N 0.656 120.848 120.200 -0.013 0.000 2.072 316 E HA -0.139 4.293 4.350 0.137 0.000 0.191 316 E C 2.118 178.781 176.600 0.104 0.000 0.985 316 E CA 1.028 57.445 56.400 0.028 0.000 0.801 316 E CB -0.100 29.607 29.700 0.011 0.000 0.750 316 E HN 0.445 nan 8.360 nan 0.000 0.452 317 I N 0.999 121.649 120.570 0.134 0.000 2.353 317 I HA -0.197 4.055 4.170 0.137 0.000 0.248 317 I C 2.274 178.438 176.117 0.077 0.000 1.119 317 I CA 1.015 62.414 61.300 0.164 0.000 1.417 317 I CB -0.417 37.723 38.000 0.232 0.000 1.078 317 I HN 0.035 nan 8.210 nan 0.000 0.421 318 T N 1.030 115.606 114.554 0.036 0.000 2.699 318 T HA -0.221 4.212 4.350 0.137 0.000 0.268 318 T C 2.033 176.709 174.700 -0.040 0.000 1.036 318 T CA 1.640 63.730 62.100 -0.017 0.000 1.147 318 T CB -0.297 68.562 68.868 -0.015 0.000 0.862 318 T HN 0.502 nan 8.240 nan 0.000 0.446 319 A N 0.601 123.403 122.820 -0.030 0.000 1.969 319 A HA 0.090 4.492 4.320 0.137 0.000 0.218 319 A C 2.222 179.751 177.584 -0.092 0.000 1.169 319 A CA 1.051 53.060 52.037 -0.047 0.000 0.635 319 A CB -0.580 18.402 19.000 -0.030 0.000 0.810 319 A HN 0.495 nan 8.150 nan 0.000 0.445 320 L N -1.184 119.960 121.223 -0.131 0.000 2.249 320 L HA 0.163 4.585 4.340 0.137 0.000 0.207 320 L C 1.605 178.283 176.870 -0.321 0.000 1.090 320 L CA 0.275 54.908 54.840 -0.344 0.000 0.802 320 L CB -0.322 41.413 42.059 -0.541 0.000 0.947 320 L HN 0.388 nan 8.230 nan 0.000 0.453 321 A N -0.131 122.614 122.820 -0.125 0.000 2.257 321 A HA 0.510 4.912 4.320 0.137 0.000 0.289 321 A C -2.206 175.316 177.584 -0.103 0.000 1.095 321 A CA -1.235 50.755 52.037 -0.079 0.000 0.836 321 A CB -0.404 18.385 19.000 -0.351 0.000 1.111 321 A HN -0.070 nan 8.150 nan 0.000 0.497 322 P HA 0.034 nan 4.420 nan 0.000 0.266 322 P C 0.982 178.227 177.300 -0.093 0.000 1.193 322 P CA 0.616 63.676 63.100 -0.066 0.000 0.770 322 P CB 0.608 32.279 31.700 -0.048 0.000 0.836 323 S N 0.667 116.332 115.700 -0.058 0.000 2.400 323 S HA -0.171 4.381 4.470 0.137 0.000 0.232 323 S C 1.430 175.997 174.600 -0.054 0.000 1.025 323 S CA 1.814 59.982 58.200 -0.052 0.000 0.993 323 S CB -1.516 61.664 63.200 -0.033 0.000 0.808 323 S HN 0.614 nan 8.310 nan 0.000 0.478 324 T N -1.881 112.642 114.554 -0.052 0.000 3.107 324 T HA 0.381 4.814 4.350 0.137 0.000 0.249 324 T C 0.386 175.051 174.700 -0.059 0.000 1.096 324 T CA -0.375 61.699 62.100 -0.043 0.000 1.012 324 T CB -0.408 68.444 68.868 -0.026 0.000 0.977 324 T HN 0.286 nan 8.240 nan 0.000 0.527 325 M N 3.099 122.635 119.600 -0.107 0.000 2.238 325 M HA 0.262 4.824 4.480 0.137 0.000 0.350 325 M C 0.116 176.350 176.300 -0.111 0.000 1.321 325 M CA -0.776 54.432 55.300 -0.154 0.000 1.097 325 M CB 0.430 32.807 32.600 -0.370 0.000 1.713 325 M HN 0.105 nan 8.290 nan 0.000 0.455 326 K N 5.808 126.178 120.400 -0.050 0.000 2.312 326 K HA 0.384 4.786 4.320 0.137 0.000 0.287 326 K C -1.451 175.161 176.600 0.021 0.000 1.062 326 K CA -0.110 56.172 56.287 -0.008 0.000 0.934 326 K CB 0.235 32.747 32.500 0.019 0.000 1.027 326 K HN 0.782 nan 8.250 nan 0.000 0.478 327 I N 4.139 124.725 120.570 0.026 0.000 2.433 327 I HA 0.282 4.534 4.170 0.137 0.000 0.292 327 I C -0.690 175.473 176.117 0.077 0.000 1.001 327 I CA -0.840 60.507 61.300 0.079 0.000 1.119 327 I CB 1.928 39.966 38.000 0.064 0.000 1.289 327 I HN 0.525 nan 8.210 nan 0.000 0.438 328 K N 6.854 127.313 120.400 0.098 0.000 2.471 328 K HA 0.573 4.976 4.320 0.137 0.000 0.252 328 K C -1.588 175.062 176.600 0.082 0.000 0.938 328 K CA -0.460 55.872 56.287 0.076 0.000 0.796 328 K CB 1.251 33.790 32.500 0.065 0.000 1.161 328 K HN 0.380 nan 8.250 nan 0.000 0.425 329 I N 5.858 126.471 120.570 0.071 0.000 2.354 329 I HA 0.351 4.603 4.170 0.137 0.000 0.292 329 I C -0.452 175.699 176.117 0.056 0.000 0.989 329 I CA -0.877 60.465 61.300 0.070 0.000 1.188 329 I CB 1.033 39.079 38.000 0.077 0.000 1.342 329 I HN 0.589 nan 8.210 nan 0.000 0.457 330 I N 5.502 126.103 120.570 0.051 0.000 2.339 330 I HA 0.523 4.775 4.170 0.137 0.000 0.290 330 I C 0.359 176.500 176.117 0.039 0.000 0.994 330 I CA -0.079 61.246 61.300 0.042 0.000 1.191 330 I CB 1.748 39.771 38.000 0.038 0.000 1.343 330 I HN 0.675 nan 8.210 nan 0.000 0.458 331 A N 7.682 130.524 122.820 0.037 0.000 2.842 331 A HA 0.724 5.126 4.320 0.137 0.000 0.339 331 A C -2.571 175.029 177.584 0.026 0.000 1.177 331 A CA -1.356 50.701 52.037 0.034 0.000 0.797 331 A CB -0.307 18.718 19.000 0.042 0.000 1.094 331 A HN 0.408 nan 8.150 nan 0.000 0.474 332 P HA 0.145 nan 4.420 nan 0.000 0.266 332 P C -1.769 175.541 177.300 0.016 0.000 1.195 332 P CA -0.969 62.145 63.100 0.024 0.000 0.768 332 P CB 0.627 32.344 31.700 0.028 0.000 0.838 333 P HA -0.184 nan 4.420 nan 0.000 0.219 333 P C 0.822 178.126 177.300 0.005 0.000 1.146 333 P CA 1.525 64.633 63.100 0.012 0.000 0.808 333 P CB -0.001 31.712 31.700 0.021 0.000 0.779 334 E N 0.909 121.124 120.200 0.026 0.000 2.437 334 E HA -0.060 4.372 4.350 0.137 0.000 0.189 334 E C 1.490 178.090 176.600 -0.000 0.000 1.054 334 E CA -0.096 56.332 56.400 0.047 0.000 0.874 334 E CB -0.646 29.120 29.700 0.110 0.000 1.011 334 E HN 0.384 nan 8.360 nan 0.000 0.474 335 R N 1.371 121.849 120.500 -0.037 0.000 2.328 335 R HA 0.029 4.452 4.340 0.137 0.000 0.207 335 R C 1.387 177.612 176.300 -0.125 0.000 1.056 335 R CA 0.414 56.486 56.100 -0.046 0.000 1.016 335 R CB -0.371 29.912 30.300 -0.028 0.000 0.872 335 R HN -0.012 nan 8.270 nan 0.000 0.471 336 K N 0.129 120.358 120.400 -0.285 0.000 2.280 336 K HA -0.124 4.278 4.320 0.137 0.000 0.202 336 K C 0.174 176.466 176.600 -0.514 0.000 1.047 336 K CA 1.203 57.186 56.287 -0.506 0.000 0.942 336 K CB 0.041 32.011 32.500 -0.884 0.000 0.739 336 K HN 0.327 nan 8.250 nan 0.000 0.457 337 Y N -1.053 119.266 120.300 0.033 0.000 2.707 337 Y HA 0.234 4.883 4.550 0.166 0.000 0.249 337 Y C 1.577 177.557 175.900 0.133 0.000 1.166 337 Y CA -0.698 57.451 58.100 0.082 0.000 1.184 337 Y CB 0.372 38.868 38.460 0.060 0.000 1.240 337 Y HN -0.123 nan 8.280 nan 0.000 0.547 338 S N -0.231 115.563 115.700 0.157 0.000 2.382 338 S HA -0.148 4.404 4.470 0.137 0.000 0.228 338 S C 2.186 176.845 174.600 0.097 0.000 1.027 338 S CA 1.549 59.818 58.200 0.115 0.000 0.991 338 S CB -0.294 62.934 63.200 0.046 0.000 0.823 338 S HN 0.279 nan 8.310 nan 0.000 0.469 339 V N 0.083 120.053 119.914 0.093 0.000 2.255 339 V HA -0.212 3.991 4.120 0.137 0.000 0.247 339 V C 1.842 177.971 176.094 0.057 0.000 1.051 339 V CA 1.930 64.257 62.300 0.045 0.000 1.018 339 V CB -0.688 31.163 31.823 0.046 0.000 0.641 339 V HN 0.701 nan 8.190 nan 0.000 0.445 340 W N 0.443 121.758 121.300 0.026 0.000 2.355 340 W HA -0.179 4.557 4.660 0.127 0.000 0.309 340 W C 2.256 178.780 176.519 0.008 0.000 1.206 340 W CA 1.864 59.218 57.345 0.015 0.000 1.284 340 W CB -0.221 29.253 29.460 0.024 0.000 1.145 340 W HN 0.176 nan 8.180 nan 0.000 0.502 341 I N 0.582 121.314 120.570 0.270 0.000 2.264 341 I HA -0.249 4.003 4.170 0.137 0.000 0.248 341 I C 2.626 178.678 176.117 -0.107 0.000 1.111 341 I CA 1.614 62.987 61.300 0.121 0.000 1.382 341 I CB -1.214 36.928 38.000 0.237 0.000 1.060 341 I HN 0.198 nan 8.210 nan 0.000 0.418 342 G N 0.322 109.071 108.800 -0.085 0.000 2.422 342 G HA2 -0.172 3.870 3.960 0.137 0.000 0.218 342 G HA3 -0.172 3.870 3.960 0.137 0.000 0.218 342 G C 1.720 176.499 174.900 -0.202 0.000 1.146 342 G CA 0.780 45.826 45.100 -0.090 0.000 0.769 342 G HN 0.498 nan 8.290 nan 0.000 0.547 343 G N 0.391 108.992 108.800 -0.332 0.000 2.418 343 G HA2 -0.199 3.843 3.960 0.137 0.000 0.217 343 G HA3 -0.199 3.843 3.960 0.137 0.000 0.217 343 G C 2.077 176.665 174.900 -0.521 0.000 1.158 343 G CA 1.549 46.384 45.100 -0.442 0.000 0.771 343 G HN 0.487 nan 8.290 nan 0.000 0.545 344 S N 0.128 115.409 115.700 -0.698 0.000 2.368 344 S HA -0.076 4.476 4.470 0.137 0.000 0.225 344 S C 2.412 176.843 174.600 -0.282 0.000 1.030 344 S CA 1.187 59.042 58.200 -0.574 0.000 0.999 344 S CB -0.273 62.521 63.200 -0.678 0.000 0.844 344 S HN 0.372 nan 8.310 nan 0.000 0.459 345 I N 0.882 121.310 120.570 -0.236 0.000 2.113 345 I HA -0.148 4.104 4.170 0.137 0.000 0.238 345 I C 2.365 178.338 176.117 -0.240 0.000 1.070 345 I CA 1.058 62.257 61.300 -0.169 0.000 1.332 345 I CB -0.434 37.495 38.000 -0.119 0.000 1.044 345 I HN 0.320 nan 8.210 nan 0.000 0.402 346 L N 1.285 122.304 121.223 -0.340 0.000 2.012 346 L HA -0.177 4.245 4.340 0.137 0.000 0.210 346 L C 2.416 178.848 176.870 -0.730 0.000 1.073 346 L CA 2.257 56.761 54.840 -0.562 0.000 0.748 346 L CB -0.749 40.913 42.059 -0.662 0.000 0.891 346 L HN 0.213 nan 8.230 nan 0.000 0.431 347 A N -2.091 120.376 122.820 -0.588 0.000 2.168 347 A HA -0.058 4.344 4.320 0.137 0.000 0.215 347 A C 2.287 179.896 177.584 0.043 0.000 1.152 347 A CA 1.382 53.235 52.037 -0.308 0.000 0.716 347 A CB -0.574 18.401 19.000 -0.043 0.000 0.794 347 A HN 0.518 nan 8.150 nan 0.000 0.465 348 S N -0.461 115.210 115.700 -0.048 0.000 2.470 348 S HA 0.187 4.739 4.470 0.137 0.000 0.225 348 S C 0.669 175.290 174.600 0.034 0.000 1.006 348 S CA -0.021 58.194 58.200 0.026 0.000 0.934 348 S CB -0.242 62.950 63.200 -0.013 0.000 0.778 348 S HN 0.494 nan 8.310 nan 0.000 0.517 349 L N 2.209 123.424 121.223 -0.013 0.000 2.397 349 L HA 0.148 4.570 4.340 0.137 0.000 0.271 349 L C 1.746 178.650 176.870 0.057 0.000 1.148 349 L CA -0.408 54.429 54.840 -0.005 0.000 0.825 349 L CB 0.926 42.946 42.059 -0.066 0.000 1.117 349 L HN 0.259 nan 8.230 nan 0.000 0.456 350 S N -0.189 115.533 115.700 0.036 0.000 2.382 350 S HA -0.189 4.364 4.470 0.137 0.000 0.228 350 S C 1.681 176.300 174.600 0.033 0.000 1.027 350 S CA 1.424 59.651 58.200 0.045 0.000 0.991 350 S CB -0.624 62.591 63.200 0.025 0.000 0.823 350 S HN 0.869 nan 8.310 nan 0.000 0.469 351 T N -2.140 112.421 114.554 0.011 0.000 3.072 351 T HA 0.092 4.524 4.350 0.137 0.000 0.266 351 T C 1.235 175.929 174.700 -0.010 0.000 1.127 351 T CA 0.531 62.627 62.100 -0.008 0.000 1.107 351 T CB -0.638 68.214 68.868 -0.027 0.000 0.910 351 T HN 0.397 nan 8.240 nan 0.000 0.513 352 F N 1.704 121.549 119.950 -0.175 0.000 2.664 352 F HA 0.248 4.858 4.527 0.138 0.000 0.296 352 F C 2.203 177.821 175.800 -0.303 0.000 1.125 352 F CA 0.053 57.869 58.000 -0.307 0.000 1.444 352 F CB -0.086 38.662 39.000 -0.420 0.000 1.114 352 F HN -0.022 nan 8.300 nan 0.000 0.576 353 Q N 0.176 119.901 119.800 -0.124 0.000 2.224 353 Q HA -0.132 4.290 4.340 0.137 0.000 0.203 353 Q C 1.719 177.715 176.000 -0.008 0.000 0.970 353 Q CA 0.944 56.762 55.803 0.025 0.000 0.865 353 Q CB -0.538 28.315 28.738 0.191 0.000 0.922 353 Q HN 0.499 nan 8.270 nan 0.000 0.445 354 Q N -0.570 119.170 119.800 -0.099 0.000 2.472 354 Q HA 0.115 4.537 4.340 0.137 0.000 0.208 354 Q C 1.680 177.599 176.000 -0.135 0.000 0.958 354 Q CA 0.430 56.196 55.803 -0.062 0.000 0.932 354 Q CB 0.037 28.753 28.738 -0.038 0.000 1.007 354 Q HN 0.476 nan 8.270 nan 0.000 0.508 355 M N -1.390 117.967 119.600 -0.405 0.000 2.514 355 M HA 0.022 4.584 4.480 0.137 0.000 0.258 355 M C -0.055 176.053 176.300 -0.319 0.000 1.119 355 M CA 0.136 55.165 55.300 -0.452 0.000 1.111 355 M CB 0.102 32.216 32.600 -0.810 0.000 1.390 355 M HN 0.076 nan 8.290 nan 0.000 0.475 356 W N 1.733 122.814 121.300 -0.366 0.000 2.231 356 W HA 0.084 4.821 4.660 0.128 0.000 0.341 356 W C -0.054 176.511 176.519 0.077 0.000 1.298 356 W CA -0.496 56.808 57.345 -0.069 0.000 1.266 356 W CB -0.005 29.429 29.460 -0.043 0.000 1.172 356 W HN 0.008 nan 8.180 nan 0.000 0.568 357 I N 3.708 124.556 120.570 0.462 0.000 2.452 357 I HA 0.053 4.305 4.170 0.137 0.000 0.287 357 I C 0.992 177.351 176.117 0.403 0.000 1.079 357 I CA -0.231 61.290 61.300 0.367 0.000 1.387 357 I CB 0.007 38.248 38.000 0.401 0.000 1.404 357 I HN 0.360 nan 8.210 nan 0.000 0.522 358 T N 1.734 116.424 114.554 0.227 0.000 2.899 358 T HA 0.228 4.660 4.350 0.137 0.000 0.284 358 T C 0.905 175.596 174.700 -0.014 0.000 1.004 358 T CA -0.854 61.339 62.100 0.154 0.000 1.043 358 T CB 1.830 70.742 68.868 0.072 0.000 1.013 358 T HN 0.630 nan 8.240 nan 0.000 0.518 359 K N 0.273 120.661 120.400 -0.021 0.000 2.147 359 K HA -0.171 4.231 4.320 0.137 0.000 0.205 359 K C 2.219 178.708 176.600 -0.185 0.000 1.049 359 K CA 1.358 57.467 56.287 -0.297 0.000 0.936 359 K CB -0.154 32.337 32.500 -0.015 0.000 0.722 359 K HN 0.579 nan 8.250 nan 0.000 0.446 360 Q N 0.771 120.524 119.800 -0.079 0.000 2.050 360 Q HA -0.164 4.258 4.340 0.137 0.000 0.202 360 Q C 1.729 177.685 176.000 -0.073 0.000 0.980 360 Q CA 1.973 57.741 55.803 -0.057 0.000 0.840 360 Q CB -0.037 28.685 28.738 -0.028 0.000 0.898 360 Q HN 0.413 nan 8.270 nan 0.000 0.424 361 E N -0.866 119.295 120.200 -0.064 0.000 2.110 361 E HA -0.218 4.214 4.350 0.137 0.000 0.193 361 E C 1.698 178.232 176.600 -0.109 0.000 0.988 361 E CA 1.080 57.446 56.400 -0.058 0.000 0.804 361 E CB -0.228 29.470 29.700 -0.004 0.000 0.745 361 E HN 0.406 nan 8.360 nan 0.000 0.458 362 Y N 2.048 122.145 120.300 -0.340 0.000 2.200 362 Y HA -0.211 4.423 4.550 0.139 0.000 0.290 362 Y C 1.726 177.466 175.900 -0.267 0.000 1.137 362 Y CA 1.655 59.505 58.100 -0.417 0.000 1.163 362 Y CB 0.047 37.889 38.460 -1.030 0.000 0.988 362 Y HN -0.068 nan 8.280 nan 0.000 0.518 363 D N 0.127 120.415 120.400 -0.186 0.000 2.218 363 D HA -0.144 4.578 4.640 0.137 0.000 0.204 363 D C 1.851 178.040 176.300 -0.186 0.000 0.976 363 D CA 1.521 55.426 54.000 -0.160 0.000 0.853 363 D CB -0.076 40.688 40.800 -0.059 0.000 0.939 363 D HN 0.608 nan 8.370 nan 0.000 0.481 364 E N 0.044 120.147 120.200 -0.162 0.000 2.076 364 E HA 0.024 4.456 4.350 0.137 0.000 0.190 364 E C 1.746 178.252 176.600 -0.155 0.000 0.979 364 E CA 0.979 57.303 56.400 -0.127 0.000 0.807 364 E CB 0.146 29.796 29.700 -0.084 0.000 0.761 364 E HN 0.169 nan 8.360 nan 0.000 0.454 365 A N 0.396 123.094 122.820 -0.203 0.000 2.229 365 A HA 0.466 4.868 4.320 0.137 0.000 0.211 365 A C 1.029 178.464 177.584 -0.249 0.000 1.193 365 A CA 0.637 52.568 52.037 -0.176 0.000 0.879 365 A CB 0.290 19.224 19.000 -0.111 0.000 0.911 365 A HN 0.279 nan 8.150 nan 0.000 0.492 366 G N -0.555 107.952 108.800 -0.489 0.000 2.760 366 G HA2 -0.135 3.907 3.960 0.137 0.000 0.246 366 G HA3 -0.135 3.907 3.960 0.137 0.000 0.246 366 G C -1.679 173.008 174.900 -0.355 0.000 1.359 366 G CA -0.229 44.515 45.100 -0.594 0.000 0.861 366 G HN 0.056 nan 8.290 nan 0.000 0.541 367 P HA -0.041 nan 4.420 nan 0.000 0.221 367 P C 2.069 179.391 177.300 0.036 0.000 1.145 367 P CA 2.204 65.412 63.100 0.179 0.000 0.795 367 P CB -0.111 31.698 31.700 0.181 0.000 0.775 368 S N -1.076 114.627 115.700 0.005 0.000 2.547 368 S HA -0.099 4.453 4.470 0.137 0.000 0.235 368 S C 1.839 176.436 174.600 -0.004 0.000 0.980 368 S CA 0.237 58.457 58.200 0.034 0.000 0.941 368 S CB -1.524 61.744 63.200 0.114 0.000 0.763 368 S HN 0.114 nan 8.310 nan 0.000 0.532 369 I N 0.945 121.508 120.570 -0.012 0.000 2.567 369 I HA -0.107 4.145 4.170 0.137 0.000 0.257 369 I C 2.254 178.361 176.117 -0.016 0.000 1.184 369 I CA 0.811 62.115 61.300 0.007 0.000 1.451 369 I CB -0.169 37.846 38.000 0.025 0.000 1.089 369 I HN 0.327 nan 8.210 nan 0.000 0.441 370 V N 1.151 121.000 119.914 -0.107 0.000 2.490 370 V HA -0.306 3.896 4.120 0.137 0.000 0.250 370 V C 2.328 178.314 176.094 -0.180 0.000 1.061 370 V CA 2.061 64.260 62.300 -0.169 0.000 1.064 370 V CB -0.793 30.895 31.823 -0.225 0.000 0.670 370 V HN 0.514 nan 8.190 nan 0.000 0.461 371 H N 0.316 119.405 119.070 0.031 0.000 2.428 371 H HA 0.012 4.651 4.556 0.138 0.000 0.296 371 H C 2.461 177.804 175.328 0.025 0.000 1.062 371 H CA 1.542 57.604 56.048 0.024 0.000 1.350 371 H CB -0.092 29.686 29.762 0.026 0.000 1.403 371 H HN 0.473 nan 8.280 nan 0.000 0.533 372 R N 0.467 121.040 120.500 0.121 0.000 2.093 372 R HA 0.020 4.442 4.340 0.137 0.000 0.224 372 R C 2.020 178.364 176.300 0.073 0.000 1.101 372 R CA 0.612 56.762 56.100 0.084 0.000 0.979 372 R CB 0.291 30.630 30.300 0.064 0.000 0.877 372 R HN 0.088 nan 8.270 nan 0.000 0.441 373 K N -0.202 120.232 120.400 0.057 0.000 2.284 373 K HA 0.139 4.541 4.320 0.137 0.000 0.198 373 K C 0.303 176.945 176.600 0.069 0.000 1.048 373 K CA 0.434 56.768 56.287 0.078 0.000 0.987 373 K CB 0.752 33.303 32.500 0.085 0.000 0.800 373 K HN 0.096 nan 8.250 nan 0.000 0.486 374 C N 1.708 120.971 119.300 -0.062 0.000 2.566 374 C HA 0.619 5.162 4.460 0.137 0.000 0.300 374 C C 0.250 175.257 174.990 0.030 0.000 1.147 374 C CA -0.767 58.121 59.018 -0.216 0.000 1.644 374 C CB -2.275 25.135 27.740 -0.550 0.000 1.691 374 C HN 0.438 nan 8.230 nan 0.000 0.440 375 F N 0.000 120.061 119.950 0.184 0.000 2.286 375 F HA 0.000 4.609 4.527 0.137 0.000 0.279 375 F CA 0.000 58.130 58.000 0.217 0.000 1.383 375 F CB 0.000 39.120 39.000 0.200 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574