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 1rfq_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRHXXXX XXXXXXDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEHG 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 0.000 174.823 174.700 0.205 0.000 1.109 5 T CA 0.000 62.164 62.100 0.107 0.000 1.349 5 T CB 0.000 68.912 68.868 0.074 0.000 0.612 6 T N 3.563 118.247 114.554 0.215 0.000 2.709 6 T HA 0.472 4.822 4.350 0.000 0.000 0.269 6 T C 0.760 175.579 174.700 0.199 0.000 1.008 6 T CA 0.581 62.762 62.100 0.135 0.000 1.194 6 T CB 0.055 68.875 68.868 -0.080 0.000 0.986 6 T HN 0.850 nan 8.240 nan 0.000 0.508 7 A N 3.966 126.906 122.820 0.200 0.000 2.251 7 A HA 0.764 5.084 4.320 0.000 0.000 0.278 7 A C -0.232 177.462 177.584 0.183 0.000 1.206 7 A CA -0.656 51.512 52.037 0.218 0.000 0.822 7 A CB 0.258 19.478 19.000 0.368 0.000 1.187 7 A HN 0.766 nan 8.150 nan 0.000 0.504 8 L N -1.211 120.101 121.223 0.148 0.000 2.464 8 L HA 0.559 4.899 4.340 0.000 0.000 0.266 8 L C -0.891 175.991 176.870 0.020 0.000 0.965 8 L CA -0.591 54.296 54.840 0.077 0.000 0.833 8 L CB 1.735 43.800 42.059 0.011 0.000 1.296 8 L HN 0.312 nan 8.230 nan 0.000 0.405 9 V N 0.868 120.776 119.914 -0.010 0.000 2.427 9 V HA 0.548 4.668 4.120 0.000 0.000 0.286 9 V C -0.463 175.714 176.094 0.138 0.000 1.034 9 V CA -0.405 61.790 62.300 -0.176 0.000 0.893 9 V CB 1.617 32.844 31.823 -0.994 0.000 0.982 9 V HN 0.934 nan 8.190 nan 0.000 0.452 10 C N 4.409 123.745 119.300 0.061 0.000 2.781 10 C HA 0.381 4.841 4.460 0.000 0.000 0.348 10 C C -0.656 174.419 174.990 0.141 0.000 1.051 10 C CA -0.775 58.342 59.018 0.164 0.000 1.347 10 C CB 0.190 27.968 27.740 0.063 0.000 1.846 10 C HN 0.965 nan 8.230 nan 0.000 0.473 11 D N 3.970 124.499 120.400 0.216 0.000 2.393 11 D HA 0.129 4.769 4.640 0.000 0.000 0.232 11 D C 0.479 176.821 176.300 0.070 0.000 1.192 11 D CA 0.213 54.295 54.000 0.136 0.000 0.882 11 D CB 0.495 41.408 40.800 0.188 0.000 1.038 11 D HN 0.671 nan 8.370 nan 0.000 0.499 12 N N 3.385 122.121 118.700 0.059 0.000 3.115 12 N HA 0.087 4.827 4.740 0.000 0.000 0.305 12 N C 0.847 176.346 175.510 -0.019 0.000 1.305 12 N CA -0.199 52.858 53.050 0.012 0.000 1.154 12 N CB 0.245 38.769 38.487 0.062 0.000 1.454 12 N HN 0.427 nan 8.380 nan 0.000 0.551 13 G N 0.301 109.092 108.800 -0.015 0.000 2.583 13 G HA2 -0.110 3.850 3.960 0.000 0.000 0.230 13 G HA3 -0.110 3.850 3.960 0.000 0.000 0.230 13 G C 0.996 175.884 174.900 -0.020 0.000 1.249 13 G CA -0.350 44.743 45.100 -0.011 0.000 0.857 13 G HN 0.204 nan 8.290 nan 0.000 0.569 14 S N 1.335 117.031 115.700 -0.007 0.000 2.365 14 S HA -0.157 4.313 4.470 0.000 0.000 0.225 14 S C 2.331 176.965 174.600 0.057 0.000 1.039 14 S CA 1.781 59.977 58.200 -0.008 0.000 1.033 14 S CB -0.237 62.940 63.200 -0.038 0.000 0.887 14 S HN 0.953 nan 8.310 nan 0.000 0.447 15 G N -0.667 108.171 108.800 0.063 0.000 2.784 15 G HA2 0.449 4.409 3.960 0.000 0.000 0.208 15 G HA3 0.449 4.409 3.960 0.000 0.000 0.208 15 G C 0.230 175.156 174.900 0.044 0.000 1.120 15 G CA -0.208 44.990 45.100 0.164 0.000 0.774 15 G HN 0.307 nan 8.290 nan 0.000 0.528 16 L N 1.021 122.234 121.223 -0.016 0.000 2.354 16 L HA 0.595 4.935 4.340 0.000 0.000 0.269 16 L C -1.085 175.700 176.870 -0.141 0.000 1.005 16 L CA -1.049 53.742 54.840 -0.082 0.000 0.819 16 L CB 3.018 45.052 42.059 -0.041 0.000 1.311 16 L HN -0.218 nan 8.230 nan 0.000 0.423 17 V N 2.198 121.932 119.914 -0.300 0.000 2.325 17 V HA 0.310 4.430 4.120 0.000 0.000 0.280 17 V C -0.462 175.431 176.094 -0.336 0.000 1.016 17 V CA -0.912 61.174 62.300 -0.357 0.000 0.818 17 V CB 1.055 32.498 31.823 -0.633 0.000 1.019 17 V HN 0.554 nan 8.190 nan 0.000 0.434 18 K N 3.499 123.827 120.400 -0.119 0.000 2.258 18 K HA 0.810 5.130 4.320 0.000 0.000 0.284 18 K C -0.062 176.502 176.600 -0.059 0.000 1.051 18 K CA 0.133 56.339 56.287 -0.136 0.000 0.923 18 K CB 1.521 34.050 32.500 0.048 0.000 1.046 18 K HN 0.885 nan 8.250 nan 0.000 0.474 19 A N 1.713 124.373 122.820 -0.267 0.000 2.491 19 A HA 0.753 5.073 4.320 0.000 0.000 0.293 19 A C -0.335 177.114 177.584 -0.225 0.000 1.047 19 A CA -0.080 51.943 52.037 -0.024 0.000 0.735 19 A CB 1.359 20.347 19.000 -0.021 0.000 1.281 19 A HN 0.675 nan 8.150 nan 0.000 0.398 20 G N 0.420 109.241 108.800 0.036 0.000 2.933 20 G HA2 0.707 4.667 3.960 0.000 0.000 0.203 20 G HA3 0.707 4.667 3.960 0.000 0.000 0.203 20 G C -1.046 173.746 174.900 -0.179 0.000 1.170 20 G CA -0.427 44.513 45.100 -0.266 0.000 0.880 20 G HN 0.548 nan 8.290 nan 0.000 0.573 21 F N 0.502 120.675 119.950 0.371 0.000 2.611 21 F HA 0.786 5.313 4.527 0.000 0.000 0.374 21 F C 0.938 176.843 175.800 0.174 0.000 1.110 21 F CA -0.443 57.672 58.000 0.191 0.000 1.090 21 F CB 1.149 40.191 39.000 0.069 0.000 1.388 21 F HN 0.539 nan 8.300 nan 0.000 0.501 22 A N -0.005 122.983 122.820 0.281 0.000 2.371 22 A HA 0.477 4.798 4.320 0.000 0.000 0.257 22 A C 1.202 178.846 177.584 0.099 0.000 1.089 22 A CA 0.278 52.367 52.037 0.086 0.000 0.794 22 A CB -0.589 18.464 19.000 0.090 0.000 1.029 22 A HN 1.509 nan 8.150 nan 0.000 0.488 23 G N 1.256 110.063 108.800 0.012 0.000 2.587 23 G HA2 -0.354 3.606 3.960 0.000 0.000 0.246 23 G HA3 -0.354 3.606 3.960 0.000 0.000 0.246 23 G C 0.417 175.399 174.900 0.137 0.000 1.058 23 G CA 1.109 46.238 45.100 0.048 0.000 0.658 23 G HN 1.204 nan 8.290 nan 0.000 0.538 24 D N 2.101 122.644 120.400 0.238 0.000 2.752 24 D HA 0.136 4.776 4.640 0.000 0.000 0.225 24 D C 1.823 178.320 176.300 0.329 0.000 1.104 24 D CA 0.740 54.923 54.000 0.305 0.000 0.832 24 D CB 0.350 41.421 40.800 0.452 0.000 1.161 24 D HN 0.476 nan 8.370 nan 0.000 0.505 25 D N 2.583 123.096 120.400 0.190 0.000 2.354 25 D HA -0.123 4.517 4.640 0.000 0.000 0.216 25 D C 0.018 176.411 176.300 0.155 0.000 0.970 25 D CA 0.647 54.742 54.000 0.159 0.000 0.905 25 D CB -0.072 40.778 40.800 0.083 0.000 0.903 25 D HN 0.338 nan 8.370 nan 0.000 0.508 26 A N 0.296 123.155 122.820 0.065 0.000 2.582 26 A HA 0.472 4.792 4.320 0.000 0.000 0.297 26 A C -2.987 174.009 177.584 -0.979 0.000 1.059 26 A CA -1.322 50.511 52.037 -0.341 0.000 0.705 26 A CB 1.599 20.422 19.000 -0.295 0.000 1.279 26 A HN -0.098 nan 8.150 nan 0.000 0.404 27 P HA 0.141 nan 4.420 nan 0.000 0.267 27 P C 0.316 177.064 177.300 -0.919 0.000 1.209 27 P CA 0.074 61.984 63.100 -1.984 0.000 0.763 27 P CB 0.859 31.102 31.700 -2.429 0.000 0.816 28 R N 3.121 123.266 120.500 -0.591 0.000 2.061 28 R HA 0.037 4.377 4.340 0.000 0.000 0.230 28 R C 1.008 177.148 176.300 -0.267 0.000 1.140 28 R CA 1.140 57.035 56.100 -0.340 0.000 0.940 28 R CB -0.472 29.686 30.300 -0.237 0.000 0.839 28 R HN 0.520 nan 8.270 nan 0.000 0.429 29 A N 1.697 124.379 122.820 -0.230 0.000 2.269 29 A HA 0.433 4.753 4.320 0.000 0.000 0.302 29 A C -0.529 176.999 177.584 -0.094 0.000 1.266 29 A CA -0.332 51.682 52.037 -0.039 0.000 0.894 29 A CB 0.985 20.062 19.000 0.129 0.000 1.147 29 A HN 0.061 nan 8.150 nan 0.000 0.537 30 V N 4.941 124.828 119.914 -0.045 0.000 2.380 30 V HA 0.430 4.550 4.120 0.000 0.000 0.272 30 V C -0.807 175.288 176.094 0.002 0.000 1.011 30 V CA -0.262 61.959 62.300 -0.132 0.000 0.826 30 V CB -0.433 31.307 31.823 -0.138 0.000 1.040 30 V HN 0.809 nan 8.190 nan 0.000 0.441 31 F N 3.523 123.456 119.950 -0.029 0.000 2.654 31 F HA 0.924 5.451 4.527 0.000 0.000 0.334 31 F C -2.663 173.119 175.800 -0.029 0.000 1.078 31 F CA -3.405 54.583 58.000 -0.019 0.000 0.986 31 F CB 0.986 39.986 39.000 0.000 0.000 1.362 31 F HN 0.139 nan 8.300 nan 0.000 0.498 32 P HA -0.033 nan 4.420 nan 0.000 0.263 32 P C -0.267 177.056 177.300 0.038 0.000 1.195 32 P CA 0.197 63.331 63.100 0.056 0.000 0.762 32 P CB 1.313 33.030 31.700 0.029 0.000 0.799 33 S N 4.092 119.740 115.700 -0.088 0.000 4.069 33 S HA 0.297 4.767 4.470 0.000 0.000 0.192 33 S C 0.502 175.019 174.600 -0.138 0.000 1.441 33 S CA -0.571 57.569 58.200 -0.101 0.000 0.994 33 S CB -1.837 61.316 63.200 -0.079 0.000 1.456 33 S HN 0.412 nan 8.310 nan 0.000 0.458 34 I N -1.615 118.860 120.570 -0.158 0.000 3.181 34 I HA 0.806 4.976 4.170 0.000 0.000 0.311 34 I C -1.246 174.782 176.117 -0.148 0.000 1.287 34 I CA -1.233 59.925 61.300 -0.236 0.000 0.958 34 I CB 2.069 39.788 38.000 -0.468 0.000 1.294 34 I HN -0.075 nan 8.210 nan 0.000 0.467 35 V N 0.227 120.061 119.914 -0.134 0.000 3.181 35 V HA 0.931 5.051 4.120 0.000 0.000 0.308 35 V C -0.241 175.815 176.094 -0.064 0.000 1.214 35 V CA -0.389 61.857 62.300 -0.090 0.000 1.053 35 V CB 2.094 33.868 31.823 -0.081 0.000 1.069 35 V HN 1.125 nan 8.190 nan 0.000 0.441 36 G N 0.757 109.541 108.800 -0.028 0.000 2.719 36 G HA2 0.617 4.577 3.960 0.000 0.000 0.284 36 G HA3 0.617 4.577 3.960 0.000 0.000 0.284 36 G C -1.273 173.632 174.900 0.007 0.000 1.488 36 G CA -0.571 44.529 45.100 0.000 0.000 1.139 36 G HN 0.549 nan 8.290 nan 0.000 0.552 37 R N 2.233 122.729 120.500 -0.007 0.000 2.536 37 R HA 0.500 4.840 4.340 0.000 0.000 0.279 37 R C -2.202 174.115 176.300 0.027 0.000 1.001 37 R CA -1.725 54.364 56.100 -0.019 0.000 1.027 37 R CB 1.130 31.407 30.300 -0.038 0.000 1.096 37 R HN 0.258 nan 8.270 nan 0.000 0.502 38 P HA -0.155 nan 4.420 nan 0.000 0.266 38 P C -0.106 177.287 177.300 0.155 0.000 1.162 38 P CA 0.608 63.801 63.100 0.155 0.000 0.758 38 P CB 0.511 32.363 31.700 0.253 0.000 0.774 39 R N 1.571 122.172 120.500 0.168 0.000 2.051 39 R HA -0.006 4.334 4.340 0.000 0.000 0.225 39 R C 0.241 176.665 176.300 0.206 0.000 1.155 39 R CA 0.754 56.929 56.100 0.126 0.000 0.945 39 R CB -0.382 29.964 30.300 0.078 0.000 0.840 39 R HN 0.666 nan 8.270 nan 0.000 0.432 52 S N -1.008 114.406 115.700 -0.477 0.000 2.617 52 S HA 0.505 4.975 4.470 0.000 0.000 0.255 52 S C -0.687 173.396 174.600 -0.862 0.000 1.318 52 S CA 0.117 58.027 58.200 -0.484 0.000 0.978 52 S CB 0.093 63.157 63.200 -0.227 0.000 0.961 52 S HN 0.323 nan 8.310 nan 0.000 0.582 53 Y N -1.456 118.816 120.300 -0.047 0.000 2.588 53 Y HA 0.687 5.237 4.550 0.000 0.000 0.343 53 Y C -0.129 175.694 175.900 -0.130 0.000 1.065 53 Y CA -0.894 57.167 58.100 -0.065 0.000 1.038 53 Y CB 1.542 39.973 38.460 -0.048 0.000 1.297 53 Y HN 0.459 nan 8.280 nan 0.000 0.467 54 V N 0.560 120.441 119.914 -0.054 0.000 3.147 54 V HA 0.930 5.050 4.120 0.000 0.000 0.306 54 V C -0.169 175.688 176.094 -0.395 0.000 1.209 54 V CA 0.212 62.356 62.300 -0.260 0.000 1.023 54 V CB 1.505 33.101 31.823 -0.378 0.000 1.059 54 V HN 1.585 nan 8.190 nan 0.000 0.435 55 G N 4.603 113.264 108.800 -0.232 0.000 2.527 55 G HA2 -0.218 3.742 3.960 0.000 0.000 0.227 55 G HA3 -0.218 3.742 3.960 0.000 0.000 0.227 55 G C 0.024 174.888 174.900 -0.061 0.000 1.291 55 G CA 0.746 45.764 45.100 -0.137 0.000 0.904 55 G HN 1.153 nan 8.290 nan 0.000 0.577 56 D N 0.278 120.657 120.400 -0.035 0.000 2.149 56 D HA -0.004 4.636 4.640 0.000 0.000 0.198 56 D C 2.073 178.346 176.300 -0.045 0.000 0.990 56 D CA 1.720 55.708 54.000 -0.021 0.000 0.839 56 D CB -0.091 40.705 40.800 -0.007 0.000 0.948 56 D HN 0.659 nan 8.370 nan 0.000 0.460 57 E N 1.000 121.166 120.200 -0.058 0.000 2.023 57 E HA -0.279 4.071 4.350 0.000 0.000 0.196 57 E C 2.115 178.668 176.600 -0.079 0.000 1.003 57 E CA 1.319 57.674 56.400 -0.076 0.000 0.809 57 E CB -0.196 29.469 29.700 -0.059 0.000 0.755 57 E HN 0.194 nan 8.360 nan 0.000 0.449 58 A N 1.209 124.004 122.820 -0.041 0.000 1.896 58 A HA -0.366 3.954 4.320 0.000 0.000 0.220 58 A C 2.198 179.762 177.584 -0.033 0.000 1.206 58 A CA 2.893 54.928 52.037 -0.003 0.000 0.647 58 A CB -1.120 17.860 19.000 -0.034 0.000 0.828 58 A HN 0.566 nan 8.150 nan 0.000 0.455 59 Q N -0.016 119.753 119.800 -0.052 0.000 2.079 59 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 59 Q C 1.881 177.854 176.000 -0.044 0.000 0.974 59 Q CA 2.353 58.126 55.803 -0.051 0.000 0.840 59 Q CB -1.081 27.626 28.738 -0.051 0.000 0.898 59 Q HN 0.450 nan 8.270 nan 0.000 0.430 60 S N -0.366 115.303 115.700 -0.052 0.000 2.626 60 S HA -0.039 4.432 4.470 0.000 0.000 0.245 60 S C -0.093 174.469 174.600 -0.064 0.000 0.973 60 S CA 0.523 58.690 58.200 -0.056 0.000 0.959 60 S CB -0.189 62.971 63.200 -0.067 0.000 0.762 60 S HN 0.362 nan 8.310 nan 0.000 0.539 61 K N 0.960 121.325 120.400 -0.058 0.000 3.278 61 K HA 0.183 4.503 4.320 0.000 0.000 0.200 61 K C 0.735 177.322 176.600 -0.021 0.000 1.107 61 K CA -0.288 55.968 56.287 -0.052 0.000 0.923 61 K CB 0.423 32.871 32.500 -0.086 0.000 0.787 61 K HN 0.272 nan 8.250 nan 0.000 0.481 62 R N 1.525 122.014 120.500 -0.017 0.000 2.171 62 R HA -0.197 4.143 4.340 0.000 0.000 0.232 62 R C 1.867 178.169 176.300 0.003 0.000 1.116 62 R CA 2.801 58.897 56.100 -0.006 0.000 0.901 62 R CB -1.424 28.873 30.300 -0.005 0.000 0.850 62 R HN 0.297 nan 8.270 nan 0.000 0.431 63 G N 0.661 109.462 108.800 0.001 0.000 2.597 63 G HA2 -0.311 3.649 3.960 0.000 0.000 0.222 63 G HA3 -0.311 3.649 3.960 0.000 0.000 0.222 63 G C 1.399 176.305 174.900 0.010 0.000 1.135 63 G CA 1.687 46.790 45.100 0.005 0.000 0.759 63 G HN 0.709 nan 8.290 nan 0.000 0.595 64 I N -2.182 118.394 120.570 0.010 0.000 3.976 64 I HA 0.566 4.736 4.170 0.000 0.000 0.337 64 I C -0.390 175.752 176.117 0.041 0.000 1.359 64 I CA -0.512 60.800 61.300 0.020 0.000 1.098 64 I CB 0.464 38.471 38.000 0.012 0.000 1.027 64 I HN -0.142 nan 8.210 nan 0.000 0.394 65 L N 0.273 121.518 121.223 0.037 0.000 2.341 65 L HA 0.582 4.923 4.340 0.000 0.000 0.267 65 L C 0.098 176.989 176.870 0.035 0.000 1.009 65 L CA -0.183 54.688 54.840 0.051 0.000 0.819 65 L CB 2.071 44.163 42.059 0.054 0.000 1.323 65 L HN -0.033 nan 8.230 nan 0.000 0.425 66 T N 2.868 117.443 114.554 0.036 0.000 3.355 66 T HA 0.481 4.831 4.350 0.000 0.000 0.376 66 T C 0.091 174.797 174.700 0.009 0.000 1.683 66 T CA -0.416 61.699 62.100 0.024 0.000 1.269 66 T CB -0.611 68.273 68.868 0.026 0.000 1.158 66 T HN 0.204 nan 8.240 nan 0.000 0.703 67 L N 2.780 124.002 121.223 -0.002 0.000 2.416 67 L HA 0.434 4.774 4.340 0.000 0.000 0.272 67 L C 0.590 177.443 176.870 -0.029 0.000 1.161 67 L CA -0.006 54.814 54.840 -0.033 0.000 0.845 67 L CB 0.302 42.325 42.059 -0.059 0.000 1.119 67 L HN 0.190 nan 8.230 nan 0.000 0.464 68 K N 2.431 122.799 120.400 -0.054 0.000 2.551 68 K HA 0.355 4.675 4.320 0.000 0.000 0.269 68 K C -1.453 175.125 176.600 -0.038 0.000 0.949 68 K CA -0.853 55.439 56.287 0.008 0.000 0.849 68 K CB 1.820 34.335 32.500 0.026 0.000 1.411 68 K HN 0.157 nan 8.250 nan 0.000 0.432 69 Y N 1.671 121.931 120.300 -0.067 0.000 2.486 69 Y HA 0.135 4.685 4.550 0.000 0.000 0.348 69 Y C -1.343 174.491 175.900 -0.110 0.000 1.000 69 Y CA -1.692 56.355 58.100 -0.088 0.000 1.253 69 Y CB 0.339 38.739 38.460 -0.100 0.000 1.140 69 Y HN 0.412 nan 8.280 nan 0.000 0.526 70 P HA -0.140 nan 4.420 nan 0.000 0.219 70 P C -0.065 177.151 177.300 -0.140 0.000 1.146 70 P CA 1.446 64.485 63.100 -0.103 0.000 0.808 70 P CB 0.520 32.120 31.700 -0.168 0.000 0.779 71 I N -0.623 119.891 120.570 -0.094 0.000 2.493 71 I HA 0.260 4.430 4.170 0.000 0.000 0.298 71 I C 0.144 176.215 176.117 -0.077 0.000 0.998 71 I CA -0.848 60.380 61.300 -0.121 0.000 1.137 71 I CB 2.049 39.970 38.000 -0.132 0.000 1.310 71 I HN -0.188 nan 8.210 nan 0.000 0.445 72 E N 6.022 126.159 120.200 -0.106 0.000 2.244 72 E HA 0.252 4.603 4.350 0.000 0.000 0.260 72 E C -0.945 175.613 176.600 -0.069 0.000 0.884 72 E CA -0.467 55.835 56.400 -0.163 0.000 0.777 72 E CB 0.574 30.186 29.700 -0.147 0.000 1.197 72 E HN 0.679 nan 8.360 nan 0.000 0.416 73 H N 2.400 121.426 119.070 -0.074 0.000 2.826 73 H HA -0.154 4.402 4.556 0.000 0.000 0.306 73 H C 0.444 175.768 175.328 -0.006 0.000 1.235 73 H CA 1.108 57.129 56.048 -0.044 0.000 1.150 73 H CB -1.599 28.139 29.762 -0.041 0.000 1.409 73 H HN 1.012 nan 8.280 nan 0.000 0.420 74 G N 0.492 109.330 108.800 0.063 0.000 2.372 74 G HA2 -0.212 3.748 3.960 0.000 0.000 0.297 74 G HA3 -0.212 3.748 3.960 0.000 0.000 0.297 74 G C -0.066 174.856 174.900 0.037 0.000 1.005 74 G CA 0.634 45.761 45.100 0.045 0.000 1.173 74 G HN 0.473 nan 8.290 nan 0.000 0.511 75 I N -0.362 120.204 120.570 -0.008 0.000 2.743 75 I HA 0.294 4.464 4.170 0.000 0.000 0.292 75 I C -0.124 175.902 176.117 -0.152 0.000 1.343 75 I CA -1.383 59.895 61.300 -0.038 0.000 1.038 75 I CB 1.731 39.745 38.000 0.023 0.000 1.311 75 I HN -0.025 nan 8.210 nan 0.000 0.426 76 I N 4.718 125.108 120.570 -0.300 0.000 2.474 76 I HA 0.374 4.544 4.170 0.000 0.000 0.287 76 I C 1.208 176.992 176.117 -0.555 0.000 1.048 76 I CA 0.557 61.493 61.300 -0.606 0.000 1.383 76 I CB 0.855 38.122 38.000 -1.223 0.000 1.412 76 I HN 0.654 nan 8.210 nan 0.000 0.531 77 T N 2.271 116.563 114.554 -0.436 0.000 3.311 77 T HA 0.101 4.451 4.350 0.000 0.000 0.239 77 T C 0.702 175.345 174.700 -0.094 0.000 0.976 77 T CA -0.040 61.956 62.100 -0.173 0.000 1.283 77 T CB -0.059 68.772 68.868 -0.061 0.000 1.113 77 T HN 0.532 nan 8.240 nan 0.000 0.392 78 N N 0.613 119.261 118.700 -0.088 0.000 2.521 78 N HA 0.054 4.794 4.740 0.000 0.000 0.236 78 N C -0.228 175.282 175.510 -0.000 0.000 1.067 78 N CA -0.300 52.776 53.050 0.044 0.000 0.939 78 N CB 0.359 38.861 38.487 0.026 0.000 1.201 78 N HN 0.326 nan 8.380 nan 0.000 0.511 79 W N 2.513 123.804 121.300 -0.016 0.000 2.374 79 W HA -0.062 4.599 4.660 0.000 0.000 0.288 79 W C 1.726 178.230 176.519 -0.026 0.000 1.218 79 W CA 0.193 57.520 57.345 -0.029 0.000 1.245 79 W CB -0.156 29.335 29.460 0.053 0.000 1.126 79 W HN 0.456 nan 8.180 nan 0.000 0.545 80 D N 0.889 121.417 120.400 0.213 0.000 2.177 80 D HA -0.235 4.405 4.640 0.000 0.000 0.189 80 D C 1.521 177.853 176.300 0.053 0.000 1.002 80 D CA 2.252 56.321 54.000 0.115 0.000 0.845 80 D CB -0.831 40.008 40.800 0.066 0.000 0.960 80 D HN 0.251 nan 8.370 nan 0.000 0.447 81 D N 0.335 120.735 120.400 0.000 0.000 2.149 81 D HA -0.175 4.465 4.640 0.000 0.000 0.198 81 D C 2.087 178.327 176.300 -0.100 0.000 0.990 81 D CA 0.634 54.604 54.000 -0.051 0.000 0.839 81 D CB -0.431 40.327 40.800 -0.071 0.000 0.948 81 D HN 0.140 nan 8.370 nan 0.000 0.460 82 M N 1.318 120.814 119.600 -0.173 0.000 2.073 82 M HA -0.210 4.270 4.480 0.000 0.000 0.258 82 M C 2.021 178.087 176.300 -0.390 0.000 1.070 82 M CA 1.661 56.701 55.300 -0.433 0.000 1.103 82 M CB -0.519 31.745 32.600 -0.561 0.000 1.321 82 M HN 0.019 nan 8.290 nan 0.000 0.405 83 E N -0.851 119.364 120.200 0.024 0.000 2.106 83 E HA -0.231 4.119 4.350 0.000 0.000 0.192 83 E C 1.576 178.402 176.600 0.376 0.000 0.984 83 E CA 1.025 57.695 56.400 0.449 0.000 0.806 83 E CB -0.136 29.861 29.700 0.495 0.000 0.750 83 E HN 0.241 nan 8.360 nan 0.000 0.458 84 K N 0.406 120.902 120.400 0.160 0.000 2.589 84 K HA -0.049 4.271 4.320 0.000 0.000 0.195 84 K C 1.081 177.755 176.600 0.124 0.000 1.040 84 K CA 0.659 57.002 56.287 0.092 0.000 0.950 84 K CB -0.125 32.369 32.500 -0.010 0.000 0.781 84 K HN 0.276 nan 8.250 nan 0.000 0.486 85 I N -2.302 118.363 120.570 0.158 0.000 3.632 85 I HA -0.060 4.110 4.170 0.000 0.000 0.246 85 I C 1.335 177.703 176.117 0.417 0.000 1.125 85 I CA -0.243 61.161 61.300 0.173 0.000 1.519 85 I CB -0.314 37.656 38.000 -0.051 0.000 1.555 85 I HN 0.109 nan 8.210 nan 0.000 0.452 86 W N 1.974 123.463 121.300 0.314 0.000 2.280 86 W HA -0.342 4.318 4.660 0.000 0.000 0.332 86 W C 2.783 179.662 176.519 0.599 0.000 1.300 86 W CA 2.269 59.777 57.345 0.272 0.000 1.274 86 W CB -1.654 27.908 29.460 0.171 0.000 1.141 86 W HN 0.381 nan 8.180 nan 0.000 0.474 87 H N -0.461 119.152 119.070 0.906 0.000 2.252 87 H HA -0.270 4.286 4.556 0.000 0.000 0.292 87 H C 2.243 177.943 175.328 0.620 0.000 1.082 87 H CA 2.603 59.104 56.048 0.756 0.000 1.229 87 H CB -1.097 28.900 29.762 0.392 0.000 1.353 87 H HN 0.379 nan 8.280 nan 0.000 0.488 88 H N -0.066 119.445 119.070 0.735 0.000 2.431 88 H HA -0.112 4.444 4.556 0.000 0.000 0.297 88 H C 1.860 177.398 175.328 0.349 0.000 1.115 88 H CA 2.523 58.865 56.048 0.489 0.000 1.277 88 H CB -0.131 29.764 29.762 0.222 0.000 1.372 88 H HN 0.385 nan 8.280 nan 0.000 0.516 89 T N -0.141 114.702 114.554 0.482 0.000 2.867 89 T HA -0.099 4.251 4.350 0.000 0.000 0.268 89 T C 1.149 175.883 174.700 0.057 0.000 1.057 89 T CA 1.473 63.718 62.100 0.241 0.000 1.136 89 T CB -0.230 68.751 68.868 0.189 0.000 0.874 89 T HN 0.295 nan 8.240 nan 0.000 0.466 90 F N -0.840 119.195 119.950 0.141 0.000 2.222 90 F HA 0.317 4.844 4.527 0.000 0.000 0.285 90 F C 1.917 177.767 175.800 0.083 0.000 1.068 90 F CA -0.508 57.554 58.000 0.104 0.000 1.265 90 F CB -1.154 37.938 39.000 0.153 0.000 1.087 90 F HN -0.011 nan 8.300 nan 0.000 0.511 91 Y N 1.595 121.994 120.300 0.166 0.000 2.661 91 Y HA -0.125 4.425 4.550 0.000 0.000 0.209 91 Y C 2.186 178.077 175.900 -0.015 0.000 0.920 91 Y CA 1.243 59.361 58.100 0.030 0.000 0.924 91 Y CB -1.435 36.992 38.460 -0.056 0.000 1.026 91 Y HN -0.006 nan 8.280 nan 0.000 0.523 92 N N 0.132 118.954 118.700 0.204 0.000 2.567 92 N HA -0.267 4.473 4.740 0.000 0.000 0.198 92 N C 1.143 176.359 175.510 -0.491 0.000 1.054 92 N CA 1.096 54.074 53.050 -0.120 0.000 0.924 92 N CB -0.005 38.428 38.487 -0.089 0.000 0.945 92 N HN 0.385 nan 8.380 nan 0.000 0.452 93 E N 0.649 120.623 120.200 -0.377 0.000 2.949 93 E HA 0.146 4.496 4.350 0.000 0.000 0.182 93 E C 1.049 177.585 176.600 -0.106 0.000 1.154 93 E CA -0.094 56.114 56.400 -0.320 0.000 1.205 93 E CB -0.498 29.018 29.700 -0.308 0.000 1.865 93 E HN 0.012 nan 8.360 nan 0.000 0.516 94 L N 1.605 122.805 121.223 -0.039 0.000 2.599 94 L HA 0.276 4.616 4.340 0.000 0.000 0.230 94 L C 0.262 177.161 176.870 0.048 0.000 1.141 94 L CA 0.520 55.348 54.840 -0.021 0.000 0.877 94 L CB -0.143 41.871 42.059 -0.075 0.000 1.009 94 L HN 0.240 nan 8.230 nan 0.000 0.447 95 R N -0.461 120.055 120.500 0.028 0.000 3.516 95 R HA -0.150 4.190 4.340 0.000 0.000 0.271 95 R C -0.402 175.928 176.300 0.050 0.000 1.098 95 R CA 1.001 57.107 56.100 0.010 0.000 0.732 95 R CB -2.503 27.811 30.300 0.023 0.000 1.152 95 R HN 0.286 nan 8.270 nan 0.000 0.455 96 V N -4.474 115.502 119.914 0.102 0.000 2.962 96 V HA 0.900 5.020 4.120 0.000 0.000 0.313 96 V C -0.016 176.190 176.094 0.187 0.000 1.099 96 V CA -0.657 61.753 62.300 0.184 0.000 0.971 96 V CB 2.459 34.455 31.823 0.288 0.000 1.028 96 V HN 0.209 nan 8.190 nan 0.000 0.430 97 A N 4.882 127.806 122.820 0.174 0.000 2.347 97 A HA 0.694 5.014 4.320 0.000 0.000 0.287 97 A C -1.067 176.609 177.584 0.153 0.000 1.199 97 A CA -1.193 50.897 52.037 0.088 0.000 0.851 97 A CB 0.128 19.133 19.000 0.007 0.000 1.118 97 A HN 0.857 nan 8.150 nan 0.000 0.525 98 P HA -0.242 nan 4.420 nan 0.000 0.208 98 P C 0.882 178.177 177.300 -0.008 0.000 1.189 98 P CA 1.538 64.582 63.100 -0.093 0.000 0.931 98 P CB -0.025 31.244 31.700 -0.719 0.000 0.783 99 E N 0.695 120.867 120.200 -0.047 0.000 2.453 99 E HA -0.190 4.160 4.350 0.000 0.000 0.207 99 E C 1.023 177.586 176.600 -0.062 0.000 1.212 99 E CA 0.767 57.143 56.400 -0.040 0.000 0.959 99 E CB -1.043 28.646 29.700 -0.018 0.000 0.957 99 E HN 0.505 nan 8.360 nan 0.000 0.540 100 E N -0.124 120.033 120.200 -0.072 0.000 2.676 100 E HA 0.056 4.407 4.350 0.000 0.000 0.222 100 E C -0.635 175.693 176.600 -0.455 0.000 0.968 100 E CA -0.222 56.050 56.400 -0.213 0.000 1.090 100 E CB 0.363 29.944 29.700 -0.199 0.000 1.066 100 E HN 0.187 nan 8.360 nan 0.000 0.496 101 H N -0.389 118.671 119.070 -0.017 0.000 3.038 101 H HA 0.287 4.843 4.556 0.000 0.000 0.362 101 H C -2.762 172.491 175.328 -0.125 0.000 1.167 101 H CA -1.886 54.146 56.048 -0.027 0.000 1.197 101 H CB 1.783 31.583 29.762 0.064 0.000 1.840 101 H HN -0.009 nan 8.280 nan 0.000 0.540 102 P HA 0.050 nan 4.420 nan 0.000 0.267 102 P C -0.520 176.658 177.300 -0.203 0.000 1.200 102 P CA 0.423 63.260 63.100 -0.438 0.000 0.772 102 P CB 0.626 32.123 31.700 -0.340 0.000 0.855 103 T N 2.779 117.155 114.554 -0.297 0.000 2.916 103 T HA 0.593 4.943 4.350 0.000 0.000 0.298 103 T C -0.862 174.035 174.700 0.327 0.000 1.031 103 T CA -0.525 61.597 62.100 0.036 0.000 0.993 103 T CB 0.875 69.687 68.868 -0.093 0.000 1.045 103 T HN 0.246 nan 8.240 nan 0.000 0.454 104 L N 3.681 125.039 121.223 0.225 0.000 2.385 104 L HA 0.726 5.066 4.340 0.000 0.000 0.273 104 L C -1.660 175.242 176.870 0.053 0.000 0.990 104 L CA -0.922 54.039 54.840 0.202 0.000 0.821 104 L CB 1.031 43.150 42.059 0.101 0.000 1.279 104 L HN 0.564 nan 8.230 nan 0.000 0.412 105 L N 3.224 124.484 121.223 0.061 0.000 2.354 105 L HA 0.633 4.973 4.340 0.000 0.000 0.269 105 L C 0.052 176.954 176.870 0.054 0.000 1.005 105 L CA -0.696 54.167 54.840 0.038 0.000 0.819 105 L CB 2.278 44.347 42.059 0.018 0.000 1.311 105 L HN 0.614 nan 8.230 nan 0.000 0.423 106 T N -1.447 113.144 114.554 0.061 0.000 2.944 106 T HA 0.686 5.037 4.350 0.000 0.000 0.284 106 T C -0.487 174.251 174.700 0.062 0.000 1.010 106 T CA -0.615 61.515 62.100 0.049 0.000 1.025 106 T CB 2.274 71.164 68.868 0.036 0.000 1.079 106 T HN 0.821 nan 8.240 nan 0.000 0.516 107 E N 0.210 120.436 120.200 0.044 0.000 2.459 107 E HA 0.671 5.021 4.350 0.000 0.000 0.275 107 E C -1.320 175.275 176.600 -0.009 0.000 0.987 107 E CA -1.688 54.737 56.400 0.041 0.000 0.828 107 E CB 1.416 31.155 29.700 0.065 0.000 1.428 107 E HN 0.859 nan 8.360 nan 0.000 0.457 108 A N 0.619 123.428 122.820 -0.019 0.000 2.306 108 A HA 0.647 4.967 4.320 0.000 0.000 0.330 108 A C -2.519 174.987 177.584 -0.130 0.000 1.146 108 A CA -1.826 50.149 52.037 -0.103 0.000 0.827 108 A CB 0.577 19.563 19.000 -0.024 0.000 1.178 108 A HN 0.417 nan 8.150 nan 0.000 0.490 109 P HA 0.311 nan 4.420 nan 0.000 0.268 109 P C -0.255 177.030 177.300 -0.024 0.000 1.204 109 P CA 0.481 63.466 63.100 -0.193 0.000 0.768 109 P CB 0.162 31.665 31.700 -0.329 0.000 0.842 110 L N -0.470 120.760 121.223 0.012 0.000 3.898 110 L HA -0.264 4.076 4.340 0.000 0.000 0.407 110 L C 0.314 177.220 176.870 0.060 0.000 1.207 110 L CA -0.058 54.810 54.840 0.046 0.000 0.931 110 L CB -2.206 39.890 42.059 0.060 0.000 2.014 110 L HN 0.458 nan 8.230 nan 0.000 0.858 111 N N 1.766 120.502 118.700 0.060 0.000 2.431 111 N HA 0.315 5.056 4.740 0.000 0.000 0.265 111 N C -2.135 173.432 175.510 0.096 0.000 1.184 111 N CA -1.180 51.918 53.050 0.081 0.000 0.943 111 N CB 0.760 39.296 38.487 0.083 0.000 1.080 111 N HN -0.052 nan 8.380 nan 0.000 0.477 112 P HA -0.147 nan 4.420 nan 0.000 0.255 112 P C 0.336 177.711 177.300 0.125 0.000 1.151 112 P CA 0.263 63.426 63.100 0.106 0.000 0.767 112 P CB 0.373 32.145 31.700 0.121 0.000 0.736 113 K N 3.943 124.396 120.400 0.087 0.000 2.013 113 K HA -0.305 4.015 4.320 0.000 0.000 0.225 113 K C 1.858 178.555 176.600 0.161 0.000 1.056 113 K CA 2.214 58.555 56.287 0.090 0.000 0.971 113 K CB -1.428 31.075 32.500 0.005 0.000 0.731 113 K HN 0.481 nan 8.250 nan 0.000 0.450 114 A N 1.741 124.642 122.820 0.136 0.000 1.997 114 A HA -0.299 4.021 4.320 0.000 0.000 0.221 114 A C 2.050 179.734 177.584 0.166 0.000 1.172 114 A CA 2.297 54.413 52.037 0.131 0.000 0.645 114 A CB -0.901 18.155 19.000 0.093 0.000 0.813 114 A HN 0.549 nan 8.150 nan 0.000 0.454 115 N N -0.261 118.589 118.700 0.251 0.000 2.047 115 N HA -0.194 4.546 4.740 0.000 0.000 0.193 115 N C 1.930 177.696 175.510 0.426 0.000 1.055 115 N CA 1.755 55.074 53.050 0.448 0.000 0.847 115 N CB -0.390 38.341 38.487 0.407 0.000 1.038 115 N HN 0.432 nan 8.380 nan 0.000 0.427 116 R N 0.511 121.195 120.500 0.306 0.000 2.185 116 R HA -0.194 4.146 4.340 0.000 0.000 0.247 116 R C 1.281 177.718 176.300 0.229 0.000 1.159 116 R CA 1.773 58.023 56.100 0.251 0.000 0.988 116 R CB -0.206 30.211 30.300 0.196 0.000 0.871 116 R HN 0.539 nan 8.270 nan 0.000 0.458 117 E N -0.001 120.335 120.200 0.227 0.000 2.057 117 E HA -0.137 4.213 4.350 0.000 0.000 0.190 117 E C 1.952 178.632 176.600 0.132 0.000 0.969 117 E CA 0.760 57.265 56.400 0.175 0.000 0.812 117 E CB -0.094 29.717 29.700 0.185 0.000 0.777 117 E HN 0.168 nan 8.360 nan 0.000 0.455 118 K N 1.403 121.840 120.400 0.062 0.000 2.089 118 K HA -0.215 4.105 4.320 0.000 0.000 0.210 118 K C 2.154 178.748 176.600 -0.010 0.000 1.048 118 K CA 1.501 57.706 56.287 -0.137 0.000 0.926 118 K CB -0.164 31.997 32.500 -0.565 0.000 0.714 118 K HN 0.048 nan 8.250 nan 0.000 0.448 119 M N -0.051 119.712 119.600 0.272 0.000 2.089 119 M HA -0.247 4.233 4.480 0.000 0.000 0.257 119 M C 1.595 177.986 176.300 0.151 0.000 1.071 119 M CA 2.269 57.860 55.300 0.485 0.000 1.096 119 M CB -0.213 32.670 32.600 0.472 0.000 1.330 119 M HN 0.236 nan 8.290 nan 0.000 0.403 120 T N -0.182 114.417 114.554 0.075 0.000 2.812 120 T HA -0.164 4.186 4.350 0.000 0.000 0.264 120 T C 1.685 176.313 174.700 -0.121 0.000 1.042 120 T CA 1.069 63.138 62.100 -0.052 0.000 1.140 120 T CB -0.302 68.589 68.868 0.037 0.000 0.870 120 T HN 0.431 nan 8.240 nan 0.000 0.445 121 Q N 0.894 120.713 119.800 0.032 0.000 2.028 121 Q HA -0.192 4.148 4.340 0.000 0.000 0.213 121 Q C 2.290 178.324 176.000 0.057 0.000 1.017 121 Q CA 1.757 57.637 55.803 0.127 0.000 0.875 121 Q CB -0.535 28.274 28.738 0.119 0.000 0.962 121 Q HN 0.412 nan 8.270 nan 0.000 0.413 122 I N 0.626 121.249 120.570 0.089 0.000 2.091 122 I HA -0.322 3.848 4.170 0.000 0.000 0.239 122 I C 2.485 178.673 176.117 0.119 0.000 1.061 122 I CA 1.185 62.579 61.300 0.158 0.000 1.317 122 I CB -1.683 36.539 38.000 0.370 0.000 1.031 122 I HN 0.248 nan 8.210 nan 0.000 0.401 123 M N 1.188 120.744 119.600 -0.074 0.000 3.138 123 M HA -0.239 4.241 4.480 0.000 0.000 0.280 123 M C 2.541 178.692 176.300 -0.249 0.000 1.053 123 M CA 1.955 57.110 55.300 -0.241 0.000 1.065 123 M CB -1.813 30.421 32.600 -0.610 0.000 1.207 123 M HN 0.095 nan 8.290 nan 0.000 0.551 124 F N 0.624 120.441 119.950 -0.221 0.000 2.087 124 F HA -0.237 4.290 4.527 0.000 0.000 0.299 124 F C 2.499 178.279 175.800 -0.034 0.000 1.100 124 F CA 1.448 59.361 58.000 -0.145 0.000 1.226 124 F CB -1.177 37.668 39.000 -0.259 0.000 0.983 124 F HN 0.285 nan 8.300 nan 0.000 0.479 125 E N 0.131 120.437 120.200 0.175 0.000 2.012 125 E HA -0.257 4.093 4.350 0.000 0.000 0.211 125 E C 2.467 179.081 176.600 0.024 0.000 1.029 125 E CA 2.405 58.883 56.400 0.130 0.000 0.867 125 E CB -1.190 28.583 29.700 0.122 0.000 0.790 125 E HN 0.458 nan 8.360 nan 0.000 0.482 126 T N -1.272 113.247 114.554 -0.057 0.000 2.851 126 T HA -0.062 4.288 4.350 0.000 0.000 0.262 126 T C 1.840 176.307 174.700 -0.388 0.000 1.043 126 T CA 0.896 62.838 62.100 -0.263 0.000 1.140 126 T CB -0.394 68.211 68.868 -0.438 0.000 0.872 126 T HN 0.055 nan 8.240 nan 0.000 0.446 127 F N 1.876 121.766 119.950 -0.099 0.000 2.776 127 F HA 0.401 4.928 4.527 0.000 0.000 0.300 127 F C 1.061 176.762 175.800 -0.164 0.000 1.116 127 F CA -0.401 57.481 58.000 -0.197 0.000 1.375 127 F CB -0.393 38.427 39.000 -0.299 0.000 1.109 127 F HN 0.110 nan 8.300 nan 0.000 0.585 128 N N 0.413 119.140 118.700 0.044 0.000 2.678 128 N HA -0.176 4.564 4.740 0.000 0.000 0.249 128 N C -0.105 175.411 175.510 0.009 0.000 1.119 128 N CA 0.922 54.008 53.050 0.059 0.000 0.718 128 N CB -1.995 36.517 38.487 0.041 0.000 1.060 128 N HN 0.261 nan 8.380 nan 0.000 0.552 129 V N -1.231 118.618 119.914 -0.108 0.000 2.644 129 V HA 0.003 4.123 4.120 0.000 0.000 0.305 129 V C -0.142 175.840 176.094 -0.187 0.000 1.053 129 V CA -0.731 61.449 62.300 -0.201 0.000 1.186 129 V CB 0.228 31.839 31.823 -0.353 0.000 0.895 129 V HN 0.017 nan 8.190 nan 0.000 0.490 130 P HA -0.093 nan 4.420 nan 0.000 0.208 130 P C 0.502 177.830 177.300 0.047 0.000 1.180 130 P CA 2.443 65.532 63.100 -0.019 0.000 0.935 130 P CB 0.258 31.899 31.700 -0.098 0.000 0.785 131 A N -1.158 121.554 122.820 -0.181 0.000 2.389 131 A HA 0.871 5.191 4.320 0.000 0.000 0.293 131 A C -0.028 177.343 177.584 -0.355 0.000 1.186 131 A CA -0.561 51.362 52.037 -0.190 0.000 0.828 131 A CB 1.204 19.918 19.000 -0.477 0.000 1.369 131 A HN 0.370 nan 8.150 nan 0.000 0.446 132 M N -1.825 117.739 119.600 -0.060 0.000 3.069 132 M HA 0.725 5.205 4.480 0.000 0.000 0.274 132 M C -1.548 175.188 176.300 0.727 0.000 1.146 132 M CA -0.550 54.861 55.300 0.185 0.000 0.807 132 M CB 1.422 33.940 32.600 -0.136 0.000 1.621 132 M HN 1.063 nan 8.290 nan 0.000 0.521 133 Y N -0.389 120.185 120.300 0.457 0.000 2.713 133 Y HA 0.773 5.323 4.550 0.000 0.000 0.335 133 Y C -2.230 173.745 175.900 0.125 0.000 1.222 133 Y CA -0.722 57.542 58.100 0.272 0.000 1.061 133 Y CB 1.944 40.549 38.460 0.242 0.000 1.314 133 Y HN 0.715 nan 8.280 nan 0.000 0.453 134 V N 2.547 122.085 119.914 -0.627 0.000 2.686 134 V HA 0.928 5.049 4.120 0.000 0.000 0.306 134 V C -0.802 175.157 176.094 -0.226 0.000 1.065 134 V CA -0.367 61.761 62.300 -0.286 0.000 0.894 134 V CB 1.170 32.862 31.823 -0.219 0.000 1.004 134 V HN 0.939 nan 8.190 nan 0.000 0.424 135 A N 4.632 127.517 122.820 0.108 0.000 2.401 135 A HA 0.890 5.210 4.320 0.000 0.000 0.310 135 A C -0.600 177.087 177.584 0.171 0.000 1.075 135 A CA -0.767 51.449 52.037 0.299 0.000 0.746 135 A CB 1.139 20.286 19.000 0.245 0.000 1.277 135 A HN 0.809 nan 8.150 nan 0.000 0.425 136 I N 2.486 123.152 120.570 0.160 0.000 2.517 136 I HA -0.033 4.137 4.170 0.000 0.000 0.285 136 I C 1.549 177.633 176.117 -0.055 0.000 1.106 136 I CA 0.042 61.340 61.300 -0.004 0.000 1.402 136 I CB 0.648 38.575 38.000 -0.122 0.000 1.399 136 I HN 0.911 nan 8.210 nan 0.000 0.535 137 Q N 4.595 124.365 119.800 -0.051 0.000 2.142 137 Q HA -0.327 4.013 4.340 0.000 0.000 0.213 137 Q C 2.154 178.113 176.000 -0.069 0.000 1.004 137 Q CA 2.527 58.301 55.803 -0.047 0.000 0.883 137 Q CB -0.158 28.552 28.738 -0.047 0.000 0.939 137 Q HN 0.936 nan 8.270 nan 0.000 0.413 138 A N 0.361 123.117 122.820 -0.106 0.000 2.021 138 A HA -0.257 4.063 4.320 0.000 0.000 0.206 138 A C 2.138 179.660 177.584 -0.103 0.000 1.210 138 A CA 1.999 53.972 52.037 -0.105 0.000 0.733 138 A CB -1.346 17.570 19.000 -0.141 0.000 0.839 138 A HN 0.243 nan 8.150 nan 0.000 0.495 139 V N 0.284 120.104 119.914 -0.157 0.000 2.329 139 V HA -0.416 3.704 4.120 0.000 0.000 0.265 139 V C 2.505 178.509 176.094 -0.150 0.000 1.119 139 V CA 2.531 64.715 62.300 -0.193 0.000 1.110 139 V CB -1.279 30.326 31.823 -0.363 0.000 0.735 139 V HN 0.560 nan 8.190 nan 0.000 0.455 140 L N -0.003 121.139 121.223 -0.135 0.000 1.970 140 L HA -0.190 4.150 4.340 0.000 0.000 0.212 140 L C 2.627 179.467 176.870 -0.049 0.000 1.071 140 L CA 2.124 56.887 54.840 -0.129 0.000 0.751 140 L CB -0.963 41.034 42.059 -0.103 0.000 0.889 140 L HN 0.390 nan 8.230 nan 0.000 0.432 141 S N 0.358 116.044 115.700 -0.024 0.000 2.407 141 S HA -0.234 4.237 4.470 0.000 0.000 0.235 141 S C 1.857 176.476 174.600 0.032 0.000 1.036 141 S CA 1.491 59.697 58.200 0.010 0.000 1.013 141 S CB -0.560 62.639 63.200 -0.001 0.000 0.820 141 S HN 0.237 nan 8.310 nan 0.000 0.476 142 L N 0.657 121.902 121.223 0.037 0.000 2.046 142 L HA -0.020 4.320 4.340 0.000 0.000 0.208 142 L C 1.905 178.871 176.870 0.162 0.000 1.077 142 L CA 1.626 56.514 54.840 0.081 0.000 0.747 142 L CB -0.925 41.181 42.059 0.079 0.000 0.896 142 L HN 0.372 nan 8.230 nan 0.000 0.432 143 Y N -1.168 119.086 120.300 -0.076 0.000 2.337 143 Y HA -0.033 4.517 4.550 0.000 0.000 0.293 143 Y C 2.358 178.225 175.900 -0.054 0.000 1.123 143 Y CA 0.342 58.399 58.100 -0.073 0.000 1.201 143 Y CB -0.214 38.187 38.460 -0.099 0.000 1.011 143 Y HN 0.260 nan 8.280 nan 0.000 0.545 144 A N -1.084 121.810 122.820 0.124 0.000 2.285 144 A HA -0.197 4.123 4.320 0.000 0.000 0.214 144 A C 2.050 179.665 177.584 0.051 0.000 1.188 144 A CA 1.913 53.993 52.037 0.072 0.000 0.707 144 A CB -0.546 18.493 19.000 0.064 0.000 0.771 144 A HN 0.340 nan 8.150 nan 0.000 0.488 145 S N -2.082 113.640 115.700 0.037 0.000 2.632 145 S HA 0.399 4.869 4.470 0.000 0.000 0.237 145 S C 0.978 175.564 174.600 -0.024 0.000 1.037 145 S CA 1.200 59.406 58.200 0.010 0.000 1.009 145 S CB -0.128 63.077 63.200 0.009 0.000 0.974 145 S HN 1.924 nan 8.310 nan 0.000 0.544 146 G N 1.900 110.664 108.800 -0.059 0.000 2.303 146 G HA2 -0.172 3.788 3.960 0.000 0.000 0.260 146 G HA3 -0.172 3.788 3.960 0.000 0.000 0.260 146 G C -0.280 174.524 174.900 -0.159 0.000 1.106 146 G CA -0.009 45.017 45.100 -0.123 0.000 0.900 146 G HN 0.586 nan 8.290 nan 0.000 0.495 147 R N -1.423 118.953 120.500 -0.207 0.000 2.707 147 R HA 0.717 5.057 4.340 0.000 0.000 0.272 147 R C 0.704 176.857 176.300 -0.246 0.000 1.011 147 R CA -0.223 55.768 56.100 -0.181 0.000 0.893 147 R CB 1.510 31.765 30.300 -0.076 0.000 1.233 147 R HN 0.466 nan 8.270 nan 0.000 0.464 148 T N -2.833 111.607 114.554 -0.190 0.000 3.170 148 T HA 0.258 4.608 4.350 0.000 0.000 0.288 148 T C -0.336 174.327 174.700 -0.061 0.000 0.992 148 T CA -0.105 61.944 62.100 -0.086 0.000 0.909 148 T CB 0.467 69.264 68.868 -0.120 0.000 1.133 148 T HN 0.429 nan 8.240 nan 0.000 0.530 149 T N 0.385 114.899 114.554 -0.067 0.000 3.295 149 T HA 0.691 5.041 4.350 0.000 0.000 0.331 149 T C -0.357 174.345 174.700 0.004 0.000 1.142 149 T CA -0.238 61.841 62.100 -0.034 0.000 1.078 149 T CB 1.430 70.240 68.868 -0.097 0.000 1.150 149 T HN 0.802 nan 8.240 nan 0.000 0.465 150 G N 1.753 110.565 108.800 0.020 0.000 2.324 150 G HA2 0.449 4.409 3.960 0.000 0.000 0.293 150 G HA3 0.449 4.409 3.960 0.000 0.000 0.293 150 G C -2.321 172.570 174.900 -0.015 0.000 1.297 150 G CA -0.733 44.370 45.100 0.006 0.000 0.853 150 G HN 0.632 nan 8.290 nan 0.000 0.535 151 I N 1.607 122.157 120.570 -0.032 0.000 2.355 151 I HA 0.515 4.685 4.170 0.000 0.000 0.288 151 I C 0.449 176.547 176.117 -0.031 0.000 0.999 151 I CA -0.471 60.801 61.300 -0.047 0.000 1.163 151 I CB 0.911 38.862 38.000 -0.082 0.000 1.316 151 I HN 0.349 nan 8.210 nan 0.000 0.454 152 V N 7.573 127.469 119.914 -0.029 0.000 3.234 152 V HA 0.458 4.578 4.120 0.000 0.000 0.317 152 V C -0.265 175.821 176.094 -0.013 0.000 1.081 152 V CA -0.826 61.462 62.300 -0.020 0.000 1.037 152 V CB 2.310 34.117 31.823 -0.027 0.000 1.148 152 V HN 0.534 nan 8.190 nan 0.000 0.453 153 L N 1.302 122.522 121.223 -0.006 0.000 2.457 153 L HA 0.412 4.752 4.340 0.000 0.000 0.259 153 L C -0.412 176.461 176.870 0.004 0.000 1.377 153 L CA 0.232 55.072 54.840 -0.001 0.000 0.887 153 L CB 0.776 42.830 42.059 -0.009 0.000 1.085 153 L HN 0.631 nan 8.230 nan 0.000 0.509 154 D N 1.387 121.795 120.400 0.014 0.000 2.470 154 D HA 0.062 4.702 4.640 0.000 0.000 0.226 154 D C -0.279 176.042 176.300 0.036 0.000 1.196 154 D CA 0.315 54.324 54.000 0.014 0.000 0.979 154 D CB 0.928 41.729 40.800 0.001 0.000 1.059 154 D HN 0.261 nan 8.370 nan 0.000 0.515 155 S N 2.085 117.794 115.700 0.016 0.000 2.543 155 S HA 0.486 4.956 4.470 0.000 0.000 0.299 155 S C 0.597 175.203 174.600 0.011 0.000 1.125 155 S CA -0.795 57.415 58.200 0.016 0.000 1.098 155 S CB 0.523 63.726 63.200 0.006 0.000 1.063 155 S HN 0.457 nan 8.310 nan 0.000 0.493 156 G N 2.559 111.369 108.800 0.018 0.000 2.624 156 G HA2 0.107 4.067 3.960 0.000 0.000 0.217 156 G HA3 0.107 4.067 3.960 0.000 0.000 0.217 156 G C 0.465 175.366 174.900 0.001 0.000 1.506 156 G CA -0.121 44.981 45.100 0.003 0.000 1.072 156 G HN 0.628 nan 8.290 nan 0.000 0.568 157 D N -1.633 118.763 120.400 -0.007 0.000 2.317 157 D HA 0.153 4.793 4.640 0.000 0.000 0.211 157 D C 1.559 177.840 176.300 -0.032 0.000 0.966 157 D CA 1.337 55.327 54.000 -0.017 0.000 0.876 157 D CB -0.049 40.742 40.800 -0.015 0.000 0.927 157 D HN 0.441 nan 8.370 nan 0.000 0.519 158 G N -0.545 108.246 108.800 -0.015 0.000 5.070 158 G HA2 0.381 4.341 3.960 0.000 0.000 0.249 158 G HA3 0.381 4.341 3.960 0.000 0.000 0.249 158 G C -0.559 174.417 174.900 0.128 0.000 0.931 158 G CA 0.166 45.268 45.100 0.005 0.000 0.753 158 G HN 0.213 nan 8.290 nan 0.000 0.320 159 V N -3.160 116.802 119.914 0.079 0.000 3.216 159 V HA 0.964 5.084 4.120 0.000 0.000 0.302 159 V C -0.803 175.299 176.094 0.015 0.000 1.286 159 V CA -1.008 61.329 62.300 0.063 0.000 1.048 159 V CB 1.584 33.509 31.823 0.170 0.000 1.081 159 V HN 0.057 nan 8.190 nan 0.000 0.442 160 T N 1.294 115.778 114.554 -0.118 0.000 3.395 160 T HA 0.696 5.046 4.350 0.000 0.000 0.330 160 T C -1.361 173.196 174.700 -0.240 0.000 1.076 160 T CA -0.379 61.671 62.100 -0.084 0.000 1.070 160 T CB 1.065 69.865 68.868 -0.114 0.000 1.119 160 T HN 1.061 nan 8.240 nan 0.000 0.462 161 H N 1.102 120.138 119.070 -0.057 0.000 2.928 161 H HA 0.601 5.157 4.556 0.000 0.000 0.371 161 H C -0.693 174.598 175.328 -0.062 0.000 1.186 161 H CA -0.980 55.032 56.048 -0.060 0.000 1.134 161 H CB 1.150 30.879 29.762 -0.054 0.000 1.824 161 H HN 0.433 nan 8.280 nan 0.000 0.554 162 N N 0.324 119.062 118.700 0.064 0.000 2.476 162 N HA 0.404 5.144 4.740 0.000 0.000 0.257 162 N C -1.355 174.150 175.510 -0.008 0.000 0.970 162 N CA -0.482 52.569 53.050 0.002 0.000 0.938 162 N CB 1.816 40.286 38.487 -0.029 0.000 1.144 162 N HN 0.182 nan 8.380 nan 0.000 0.500 163 V N 4.092 123.991 119.914 -0.026 0.000 2.288 163 V HA 0.322 4.443 4.120 0.000 0.000 0.266 163 V C -2.175 173.882 176.094 -0.062 0.000 1.048 163 V CA -1.792 60.475 62.300 -0.055 0.000 0.842 163 V CB 0.760 32.538 31.823 -0.076 0.000 1.064 163 V HN 0.534 nan 8.190 nan 0.000 0.472 164 P HA 0.294 nan 4.420 nan 0.000 0.269 164 P C -0.429 176.854 177.300 -0.029 0.000 1.263 164 P CA 0.450 63.517 63.100 -0.056 0.000 0.813 164 P CB 0.309 31.962 31.700 -0.078 0.000 0.868 165 I N 3.772 124.346 120.570 0.007 0.000 2.603 165 I HA 0.483 4.653 4.170 0.000 0.000 0.300 165 I C -0.681 175.523 176.117 0.144 0.000 1.017 165 I CA -1.052 60.271 61.300 0.039 0.000 1.098 165 I CB 2.031 40.024 38.000 -0.012 0.000 1.279 165 I HN 0.262 nan 8.210 nan 0.000 0.437 166 Y N 3.275 123.612 120.300 0.062 0.000 2.433 166 Y HA 0.264 4.814 4.550 0.000 0.000 0.337 166 Y C 0.426 176.427 175.900 0.168 0.000 1.026 166 Y CA -0.548 57.602 58.100 0.083 0.000 1.037 166 Y CB 1.524 40.016 38.460 0.053 0.000 1.245 166 Y HN 0.719 nan 8.280 nan 0.000 0.443 167 E N 3.548 123.303 120.200 -0.742 0.000 2.971 167 E HA -0.246 4.104 4.350 0.000 0.000 0.271 167 E C 0.926 177.660 176.600 0.223 0.000 1.053 167 E CA 2.105 58.299 56.400 -0.342 0.000 0.817 167 E CB -1.299 28.235 29.700 -0.276 0.000 1.410 167 E HN 1.410 nan 8.360 nan 0.000 0.445 168 G N -2.198 106.700 108.800 0.163 0.000 2.157 168 G HA2 -0.317 3.643 3.960 0.000 0.000 0.239 168 G HA3 -0.317 3.643 3.960 0.000 0.000 0.239 168 G C -0.414 174.483 174.900 -0.005 0.000 0.982 168 G CA 0.106 45.302 45.100 0.161 0.000 0.650 168 G HN 0.240 nan 8.290 nan 0.000 0.527 169 Y N 1.028 121.326 120.300 -0.004 0.000 2.328 169 Y HA 0.745 5.295 4.550 0.000 0.000 0.333 169 Y C 0.807 176.698 175.900 -0.016 0.000 0.958 169 Y CA -0.829 57.268 58.100 -0.005 0.000 1.167 169 Y CB 1.226 39.750 38.460 0.107 0.000 1.151 169 Y HN 0.443 nan 8.280 nan 0.000 0.470 170 A N 3.628 126.432 122.820 -0.027 0.000 2.364 170 A HA 0.615 4.935 4.320 0.000 0.000 0.258 170 A C -0.528 177.049 177.584 -0.012 0.000 1.131 170 A CA -0.198 51.807 52.037 -0.054 0.000 0.800 170 A CB 0.169 19.072 19.000 -0.161 0.000 1.086 170 A HN 0.796 nan 8.150 nan 0.000 0.508 171 L N -0.445 120.708 121.223 -0.117 0.000 2.529 171 L HA 0.263 4.603 4.340 0.000 0.000 0.258 171 L C -2.290 174.262 176.870 -0.531 0.000 1.032 171 L CA -1.474 53.173 54.840 -0.321 0.000 0.899 171 L CB 1.755 43.658 42.059 -0.259 0.000 1.174 171 L HN 0.438 nan 8.230 nan 0.000 0.458 172 P HA -0.239 nan 4.420 nan 0.000 0.209 172 P C 1.437 178.586 177.300 -0.251 0.000 1.167 172 P CA 1.700 64.670 63.100 -0.216 0.000 0.941 172 P CB -0.113 31.605 31.700 0.029 0.000 0.787 173 H N -0.806 118.270 119.070 0.010 0.000 2.525 173 H HA -0.111 4.446 4.556 0.000 0.000 0.295 173 H C 1.048 176.373 175.328 -0.004 0.000 1.114 173 H CA 1.632 57.682 56.048 0.003 0.000 1.206 173 H CB -1.284 28.479 29.762 0.001 0.000 1.352 173 H HN 0.173 nan 8.280 nan 0.000 0.547 174 A N 0.828 123.526 122.820 -0.203 0.000 2.564 174 A HA 0.362 4.682 4.320 0.000 0.000 0.279 174 A C 0.658 178.182 177.584 -0.100 0.000 1.232 174 A CA -0.497 51.474 52.037 -0.111 0.000 0.950 174 A CB 0.167 19.097 19.000 -0.116 0.000 1.138 174 A HN 0.193 nan 8.150 nan 0.000 0.526 175 I N 2.262 122.777 120.570 -0.090 0.000 2.269 175 I HA 0.166 4.336 4.170 0.000 0.000 0.293 175 I C -0.242 175.867 176.117 -0.013 0.000 1.106 175 I CA -0.102 61.171 61.300 -0.044 0.000 1.248 175 I CB 0.769 38.752 38.000 -0.028 0.000 1.444 175 I HN 0.232 nan 8.210 nan 0.000 0.497 176 M N 6.847 126.432 119.600 -0.024 0.000 2.184 176 M HA 0.191 4.671 4.480 0.000 0.000 0.351 176 M C 0.200 176.461 176.300 -0.064 0.000 1.395 176 M CA 0.162 55.437 55.300 -0.043 0.000 1.117 176 M CB 0.596 33.166 32.600 -0.050 0.000 1.708 176 M HN 0.523 nan 8.290 nan 0.000 0.468 177 R N 3.973 124.397 120.500 -0.128 0.000 2.295 177 R HA 0.468 4.808 4.340 0.000 0.000 0.324 177 R C -1.553 174.586 176.300 -0.267 0.000 0.968 177 R CA -0.720 55.193 56.100 -0.312 0.000 0.837 177 R CB 0.930 30.999 30.300 -0.385 0.000 1.133 177 R HN 0.537 nan 8.270 nan 0.000 0.450 178 L N 4.684 125.745 121.223 -0.271 0.000 2.417 178 L HA 0.250 4.590 4.340 0.000 0.000 0.258 178 L C -0.827 175.912 176.870 -0.217 0.000 1.088 178 L CA -0.404 54.313 54.840 -0.204 0.000 0.975 178 L CB 0.604 42.566 42.059 -0.162 0.000 1.341 178 L HN 0.697 nan 8.230 nan 0.000 0.431 179 D N 4.143 124.396 120.400 -0.244 0.000 2.497 179 D HA 0.282 4.923 4.640 0.000 0.000 0.285 179 D C -0.709 175.501 176.300 -0.149 0.000 1.452 179 D CA 0.939 54.781 54.000 -0.264 0.000 1.132 179 D CB -0.207 40.392 40.800 -0.335 0.000 1.132 179 D HN 0.431 nan 8.370 nan 0.000 0.555 180 L N 1.215 122.388 121.223 -0.083 0.000 3.546 180 L HA 0.711 5.051 4.340 0.000 0.000 0.258 180 L C -1.641 175.210 176.870 -0.033 0.000 0.984 180 L CA -0.433 54.380 54.840 -0.045 0.000 1.078 180 L CB 0.457 42.466 42.059 -0.083 0.000 1.801 180 L HN 0.259 nan 8.230 nan 0.000 0.497 181 A N 1.914 124.725 122.820 -0.014 0.000 2.343 181 A HA 0.741 5.061 4.320 0.000 0.000 0.296 181 A C 0.928 178.513 177.584 0.001 0.000 1.020 181 A CA 0.041 52.071 52.037 -0.012 0.000 0.579 181 A CB -0.745 18.252 19.000 -0.005 0.000 1.441 181 A HN 2.594 nan 8.150 nan 0.000 0.552 182 G N 0.285 109.096 108.800 0.018 0.000 3.382 182 G HA2 -0.477 3.483 3.960 0.000 0.000 0.368 182 G HA3 -0.477 3.483 3.960 0.000 0.000 0.368 182 G C 1.546 176.456 174.900 0.017 0.000 1.917 182 G CA 2.661 47.775 45.100 0.023 0.000 2.149 182 G HN 1.288 nan 8.290 nan 0.000 1.021 183 R N 0.212 120.703 120.500 -0.014 0.000 2.092 183 R HA -0.050 4.290 4.340 0.000 0.000 0.231 183 R C 2.278 178.580 176.300 0.004 0.000 1.119 183 R CA 1.612 57.698 56.100 -0.023 0.000 0.970 183 R CB -0.384 29.864 30.300 -0.087 0.000 0.864 183 R HN 0.481 nan 8.270 nan 0.000 0.440 184 D N 0.805 121.209 120.400 0.006 0.000 2.182 184 D HA -0.218 4.422 4.640 0.000 0.000 0.193 184 D C 1.945 178.303 176.300 0.097 0.000 0.999 184 D CA 1.661 55.680 54.000 0.032 0.000 0.850 184 D CB -0.458 40.345 40.800 0.004 0.000 0.994 184 D HN 0.095 nan 8.370 nan 0.000 0.450 185 L N 0.715 121.999 121.223 0.102 0.000 1.997 185 L HA -0.234 4.106 4.340 0.000 0.000 0.216 185 L C 2.607 179.590 176.870 0.189 0.000 1.074 185 L CA 1.941 56.902 54.840 0.200 0.000 0.763 185 L CB -1.529 40.621 42.059 0.153 0.000 0.890 185 L HN 0.040 nan 8.230 nan 0.000 0.434 186 T N -0.543 114.072 114.554 0.101 0.000 2.624 186 T HA -0.249 4.101 4.350 0.000 0.000 0.268 186 T C 1.540 176.264 174.700 0.040 0.000 1.041 186 T CA 1.834 63.963 62.100 0.049 0.000 1.159 186 T CB -0.454 68.424 68.868 0.016 0.000 0.863 186 T HN 0.424 nan 8.240 nan 0.000 0.434 187 D N -0.099 120.334 120.400 0.055 0.000 2.088 187 D HA -0.120 4.520 4.640 0.000 0.000 0.191 187 D C 1.793 178.141 176.300 0.079 0.000 0.992 187 D CA 1.338 55.369 54.000 0.051 0.000 0.831 187 D CB -0.698 40.134 40.800 0.054 0.000 0.973 187 D HN 0.346 nan 8.370 nan 0.000 0.447 188 Y N 1.955 122.260 120.300 0.009 0.000 1.980 188 Y HA -0.354 4.196 4.550 0.000 0.000 0.249 188 Y C 2.333 178.243 175.900 0.016 0.000 1.215 188 Y CA 1.573 59.683 58.100 0.017 0.000 1.075 188 Y CB -1.129 37.348 38.460 0.029 0.000 0.894 188 Y HN -0.025 nan 8.280 nan 0.000 0.503 189 L N 0.133 121.225 121.223 -0.217 0.000 1.981 189 L HA -0.418 3.922 4.340 0.000 0.000 0.237 189 L C 2.575 179.324 176.870 -0.202 0.000 1.095 189 L CA 3.065 57.742 54.840 -0.273 0.000 0.820 189 L CB -1.273 40.738 42.059 -0.080 0.000 0.914 189 L HN 0.597 nan 8.230 nan 0.000 0.442 190 M N -1.264 118.288 119.600 -0.079 0.000 2.294 190 M HA -0.422 4.058 4.480 0.000 0.000 0.249 190 M C 2.248 178.535 176.300 -0.021 0.000 1.068 190 M CA 2.566 57.863 55.300 -0.005 0.000 1.063 190 M CB -1.136 31.478 32.600 0.023 0.000 1.315 190 M HN 0.347 nan 8.290 nan 0.000 0.417 191 K N 1.276 121.633 120.400 -0.070 0.000 1.987 191 K HA -0.185 4.135 4.320 0.000 0.000 0.216 191 K C 1.765 178.299 176.600 -0.111 0.000 1.051 191 K CA 2.300 58.544 56.287 -0.072 0.000 0.942 191 K CB -0.476 31.980 32.500 -0.074 0.000 0.722 191 K HN 0.633 nan 8.250 nan 0.000 0.444 192 I N -0.611 119.812 120.570 -0.244 0.000 3.164 192 I HA -0.143 4.027 4.170 0.000 0.000 0.278 192 I C 1.466 177.525 176.117 -0.097 0.000 1.320 192 I CA 0.742 61.913 61.300 -0.214 0.000 1.422 192 I CB -0.107 37.675 38.000 -0.364 0.000 1.066 192 I HN 0.116 nan 8.210 nan 0.000 0.503 193 L N 0.649 121.848 121.223 -0.041 0.000 2.515 193 L HA 0.015 4.356 4.340 0.000 0.000 0.202 193 L C 2.705 179.654 176.870 0.131 0.000 1.056 193 L CA 1.232 56.113 54.840 0.069 0.000 0.847 193 L CB -0.151 41.938 42.059 0.049 0.000 1.131 193 L HN 0.359 nan 8.230 nan 0.000 0.484 194 T N -3.146 111.462 114.554 0.090 0.000 2.822 194 T HA -0.198 4.152 4.350 0.000 0.000 0.270 194 T C 1.685 176.411 174.700 0.043 0.000 1.064 194 T CA 1.330 63.480 62.100 0.082 0.000 1.131 194 T CB -0.248 68.656 68.868 0.061 0.000 0.858 194 T HN 0.144 nan 8.240 nan 0.000 0.483 195 E N 1.164 121.377 120.200 0.021 0.000 2.072 195 E HA 0.040 4.390 4.350 0.000 0.000 0.191 195 E C 2.083 178.677 176.600 -0.010 0.000 0.985 195 E CA 0.644 57.040 56.400 -0.006 0.000 0.801 195 E CB -0.205 29.479 29.700 -0.027 0.000 0.750 195 E HN 0.450 nan 8.360 nan 0.000 0.452 196 R N 0.111 120.624 120.500 0.021 0.000 2.547 196 R HA 0.107 4.447 4.340 0.000 0.000 0.258 196 R C -0.087 176.140 176.300 -0.121 0.000 1.115 196 R CA 0.501 56.601 56.100 0.000 0.000 1.152 196 R CB -0.203 30.153 30.300 0.093 0.000 1.221 196 R HN 0.184 nan 8.270 nan 0.000 0.539 197 G N 1.280 109.989 108.800 -0.152 0.000 2.799 197 G HA2 -0.259 3.701 3.960 0.000 0.000 0.271 197 G HA3 -0.259 3.701 3.960 0.000 0.000 0.271 197 G C -1.139 173.567 174.900 -0.323 0.000 1.067 197 G CA -0.549 44.377 45.100 -0.289 0.000 1.251 197 G HN 0.272 nan 8.290 nan 0.000 0.560 198 Y N -0.603 119.658 120.300 -0.066 0.000 2.573 198 Y HA 0.581 5.131 4.550 0.000 0.000 0.328 198 Y C 0.694 176.512 175.900 -0.137 0.000 1.170 198 Y CA -0.608 57.428 58.100 -0.107 0.000 1.078 198 Y CB 0.933 39.355 38.460 -0.063 0.000 1.341 198 Y HN 0.772 nan 8.280 nan 0.000 0.459 199 S N 0.220 115.838 115.700 -0.137 0.000 2.389 199 S HA 0.700 5.170 4.470 0.000 0.000 0.230 199 S C -0.513 174.093 174.600 0.009 0.000 1.197 199 S CA -0.362 57.766 58.200 -0.121 0.000 1.092 199 S CB 0.277 63.365 63.200 -0.186 0.000 1.050 199 S HN 0.651 nan 8.310 nan 0.000 0.466 200 F N -0.637 119.335 119.950 0.037 0.000 2.195 200 F HA -0.107 4.420 4.527 0.000 0.000 0.491 200 F C 0.292 176.102 175.800 0.017 0.000 1.250 200 F CA 0.150 58.165 58.000 0.024 0.000 1.581 200 F CB -0.978 38.033 39.000 0.017 0.000 2.495 200 F HN 0.397 nan 8.300 nan 0.000 0.735 201 V N 1.405 121.432 119.914 0.189 0.000 3.411 201 V HA 0.115 4.235 4.120 0.000 0.000 0.287 201 V C 0.909 177.059 176.094 0.092 0.000 1.543 201 V CA 1.253 63.618 62.300 0.109 0.000 1.028 201 V CB 0.875 32.743 31.823 0.075 0.000 0.840 201 V HN 0.643 nan 8.190 nan 0.000 0.435 202 T N -0.726 113.897 114.554 0.115 0.000 2.910 202 T HA 0.235 4.585 4.350 0.000 0.000 0.293 202 T C 1.573 176.301 174.700 0.047 0.000 1.015 202 T CA 0.463 62.609 62.100 0.077 0.000 1.094 202 T CB 1.136 70.055 68.868 0.084 0.000 0.968 202 T HN 0.534 nan 8.240 nan 0.000 0.521 203 T N 0.406 114.980 114.554 0.032 0.000 2.685 203 T HA -0.244 4.106 4.350 0.000 0.000 0.268 203 T C 2.292 176.988 174.700 -0.006 0.000 1.034 203 T CA 1.187 63.298 62.100 0.019 0.000 1.149 203 T CB -1.003 67.883 68.868 0.029 0.000 0.860 203 T HN 0.824 nan 8.240 nan 0.000 0.449 204 A N 1.722 124.542 122.820 0.000 0.000 2.024 204 A HA -0.118 4.202 4.320 0.000 0.000 0.220 204 A C 2.292 179.828 177.584 -0.081 0.000 1.164 204 A CA 1.732 53.758 52.037 -0.018 0.000 0.643 204 A CB -0.642 18.364 19.000 0.011 0.000 0.806 204 A HN 0.739 nan 8.150 nan 0.000 0.451 205 E N -0.949 119.195 120.200 -0.093 0.000 2.112 205 E HA -0.132 4.218 4.350 0.000 0.000 0.190 205 E C 2.229 178.564 176.600 -0.442 0.000 0.979 205 E CA 0.779 56.965 56.400 -0.358 0.000 0.814 205 E CB -0.163 29.508 29.700 -0.048 0.000 0.762 205 E HN 0.652 nan 8.360 nan 0.000 0.460 206 R N 1.466 121.851 120.500 -0.193 0.000 2.113 206 R HA -0.257 4.083 4.340 0.000 0.000 0.244 206 R C 2.102 178.307 176.300 -0.157 0.000 1.142 206 R CA 1.873 57.888 56.100 -0.143 0.000 0.953 206 R CB -0.082 30.188 30.300 -0.050 0.000 0.860 206 R HN -0.044 nan 8.270 nan 0.000 0.438 207 E N 0.529 120.654 120.200 -0.125 0.000 2.118 207 E HA -0.173 4.177 4.350 0.000 0.000 0.195 207 E C 1.780 178.298 176.600 -0.138 0.000 0.992 207 E CA 1.671 58.014 56.400 -0.095 0.000 0.804 207 E CB -0.191 29.473 29.700 -0.061 0.000 0.741 207 E HN 0.507 nan 8.360 nan 0.000 0.458 208 I N -0.627 119.800 120.570 -0.238 0.000 2.076 208 I HA -0.320 3.850 4.170 0.000 0.000 0.237 208 I C 2.206 178.172 176.117 -0.251 0.000 1.059 208 I CA 1.178 62.321 61.300 -0.261 0.000 1.317 208 I CB -0.738 36.945 38.000 -0.529 0.000 1.037 208 I HN -0.006 nan 8.210 nan 0.000 0.398 209 V N 1.016 120.738 119.914 -0.319 0.000 2.250 209 V HA -0.379 3.741 4.120 0.000 0.000 0.253 209 V C 2.634 178.638 176.094 -0.151 0.000 1.065 209 V CA 2.472 64.640 62.300 -0.221 0.000 1.039 209 V CB -1.089 30.633 31.823 -0.168 0.000 0.647 209 V HN 0.451 nan 8.190 nan 0.000 0.446 210 R N 0.477 120.910 120.500 -0.111 0.000 2.132 210 R HA -0.301 4.039 4.340 0.000 0.000 0.233 210 R C 2.383 178.637 176.300 -0.077 0.000 1.125 210 R CA 2.613 58.674 56.100 -0.065 0.000 0.914 210 R CB -0.974 29.299 30.300 -0.044 0.000 0.845 210 R HN 0.736 nan 8.270 nan 0.000 0.431 211 D N 0.271 120.620 120.400 -0.086 0.000 2.133 211 D HA -0.232 4.408 4.640 0.000 0.000 0.192 211 D C 1.994 178.214 176.300 -0.134 0.000 1.001 211 D CA 2.256 56.209 54.000 -0.079 0.000 0.844 211 D CB -0.227 40.545 40.800 -0.046 0.000 0.944 211 D HN 0.483 nan 8.370 nan 0.000 0.447 212 I N 1.193 121.617 120.570 -0.245 0.000 2.099 212 I HA -0.291 3.879 4.170 0.000 0.000 0.239 212 I C 2.797 178.812 176.117 -0.170 0.000 1.066 212 I CA 1.450 62.525 61.300 -0.376 0.000 1.324 212 I CB -0.668 37.057 38.000 -0.458 0.000 1.037 212 I HN 0.075 nan 8.210 nan 0.000 0.401 213 K N 1.769 122.109 120.400 -0.100 0.000 2.127 213 K HA -0.258 4.062 4.320 0.000 0.000 0.208 213 K C 1.657 178.280 176.600 0.038 0.000 1.047 213 K CA 2.081 58.368 56.287 -0.000 0.000 0.927 213 K CB -0.251 32.261 32.500 0.020 0.000 0.716 213 K HN 0.513 nan 8.250 nan 0.000 0.450 214 E N 0.548 120.737 120.200 -0.017 0.000 2.021 214 E HA -0.076 4.274 4.350 0.000 0.000 0.189 214 E C 2.246 178.836 176.600 -0.016 0.000 0.980 214 E CA 0.831 57.210 56.400 -0.035 0.000 0.803 214 E CB -0.098 29.564 29.700 -0.063 0.000 0.766 214 E HN 0.301 nan 8.360 nan 0.000 0.449 215 K N 0.260 120.645 120.400 -0.025 0.000 2.173 215 K HA -0.161 4.159 4.320 0.000 0.000 0.207 215 K C 1.784 178.400 176.600 0.028 0.000 1.046 215 K CA 1.028 57.314 56.287 -0.002 0.000 0.929 215 K CB 0.106 32.604 32.500 -0.003 0.000 0.720 215 K HN 0.104 nan 8.250 nan 0.000 0.453 216 L N -0.804 120.442 121.223 0.039 0.000 2.588 216 L HA 0.097 4.437 4.340 0.000 0.000 0.194 216 L C 1.278 178.275 176.870 0.211 0.000 1.070 216 L CA 0.091 54.986 54.840 0.093 0.000 0.852 216 L CB -1.076 41.017 42.059 0.057 0.000 1.199 216 L HN 0.071 nan 8.230 nan 0.000 0.486 217 C N 1.941 121.383 119.300 0.238 0.000 2.550 217 C HA 0.091 4.551 4.460 0.000 0.000 0.406 217 C C 0.337 175.640 174.990 0.522 0.000 1.366 217 C CA 0.074 59.309 59.018 0.361 0.000 1.712 217 C CB -1.443 26.480 27.740 0.305 0.000 2.613 217 C HN 0.454 nan 8.230 nan 0.000 0.608 218 Y N 0.759 121.222 120.300 0.272 0.000 2.625 218 Y HA 0.644 5.194 4.550 0.000 0.000 0.338 218 Y C -0.901 175.106 175.900 0.179 0.000 1.123 218 Y CA -1.384 56.879 58.100 0.271 0.000 1.046 218 Y CB 0.804 39.384 38.460 0.199 0.000 1.299 218 Y HN 0.173 nan 8.280 nan 0.000 0.464 219 V N 3.031 122.995 119.914 0.084 0.000 2.299 219 V HA 0.477 4.597 4.120 0.000 0.000 0.255 219 V C 0.514 176.585 176.094 -0.038 0.000 1.100 219 V CA -0.370 61.893 62.300 -0.061 0.000 0.938 219 V CB -0.164 31.675 31.823 0.027 0.000 1.139 219 V HN 0.890 nan 8.190 nan 0.000 0.490 220 A N 4.642 127.352 122.820 -0.183 0.000 2.540 220 A HA 0.130 4.450 4.320 0.000 0.000 0.264 220 A C 1.329 178.875 177.584 -0.064 0.000 1.080 220 A CA -0.121 51.860 52.037 -0.094 0.000 0.776 220 A CB -0.125 18.806 19.000 -0.115 0.000 1.011 220 A HN 0.874 nan 8.150 nan 0.000 0.514 221 L N 1.765 122.973 121.223 -0.026 0.000 2.103 221 L HA -0.141 4.199 4.340 0.000 0.000 0.215 221 L C 0.637 177.444 176.870 -0.104 0.000 1.080 221 L CA 2.474 57.274 54.840 -0.066 0.000 0.764 221 L CB -0.104 41.936 42.059 -0.031 0.000 0.890 221 L HN 0.801 nan 8.230 nan 0.000 0.435 222 D N -2.791 117.565 120.400 -0.074 0.000 2.863 222 D HA 0.065 4.705 4.640 0.000 0.000 0.245 222 D C 0.363 176.681 176.300 0.030 0.000 1.211 222 D CA -0.560 53.415 54.000 -0.042 0.000 0.888 222 D CB 1.074 41.847 40.800 -0.046 0.000 1.483 222 D HN -0.046 nan 8.370 nan 0.000 0.533 223 F N 3.394 123.314 119.950 -0.050 0.000 2.037 223 F HA -0.080 4.447 4.527 0.000 0.000 0.291 223 F C 1.972 177.852 175.800 0.134 0.000 1.137 223 F CA 1.436 59.500 58.000 0.106 0.000 1.178 223 F CB 0.110 39.177 39.000 0.111 0.000 0.995 223 F HN 0.379 nan 8.300 nan 0.000 0.472 224 E N 0.387 120.651 120.200 0.106 0.000 2.038 224 E HA -0.270 4.080 4.350 0.000 0.000 0.195 224 E C 1.976 178.539 176.600 -0.060 0.000 1.000 224 E CA 1.608 57.999 56.400 -0.015 0.000 0.803 224 E CB -1.183 28.555 29.700 0.063 0.000 0.750 224 E HN 0.382 nan 8.360 nan 0.000 0.448 225 N N 0.697 119.371 118.700 -0.043 0.000 2.094 225 N HA -0.211 4.529 4.740 0.000 0.000 0.191 225 N C 1.750 177.187 175.510 -0.121 0.000 1.023 225 N CA 1.772 54.783 53.050 -0.065 0.000 0.857 225 N CB -0.127 38.325 38.487 -0.058 0.000 1.013 225 N HN 0.169 nan 8.380 nan 0.000 0.426 226 E N -0.540 119.536 120.200 -0.206 0.000 2.051 226 E HA -0.040 4.310 4.350 0.000 0.000 0.189 226 E C 1.802 178.217 176.600 -0.309 0.000 0.979 226 E CA 0.920 57.066 56.400 -0.424 0.000 0.803 226 E CB -0.126 29.054 29.700 -0.867 0.000 0.761 226 E HN 0.166 nan 8.360 nan 0.000 0.451 227 M N 0.669 120.199 119.600 -0.116 0.000 2.073 227 M HA -0.189 4.291 4.480 0.000 0.000 0.258 227 M C 2.314 178.630 176.300 0.028 0.000 1.070 227 M CA 1.927 57.267 55.300 0.067 0.000 1.103 227 M CB -1.481 30.912 32.600 -0.345 0.000 1.321 227 M HN 0.313 nan 8.290 nan 0.000 0.405 228 A N -0.114 122.685 122.820 -0.036 0.000 1.841 228 A HA -0.193 4.127 4.320 0.000 0.000 0.216 228 A C 2.242 179.824 177.584 -0.002 0.000 1.199 228 A CA 2.780 54.807 52.037 -0.018 0.000 0.621 228 A CB -1.422 17.562 19.000 -0.026 0.000 0.835 228 A HN 0.506 nan 8.150 nan 0.000 0.445 229 T N 0.554 115.093 114.554 -0.025 0.000 2.668 229 T HA -0.310 4.040 4.350 0.000 0.000 0.265 229 T C 2.075 176.785 174.700 0.017 0.000 1.041 229 T CA 2.610 64.697 62.100 -0.022 0.000 1.160 229 T CB -0.869 67.960 68.868 -0.064 0.000 0.857 229 T HN 0.767 nan 8.240 nan 0.000 0.455 230 A N 1.593 124.451 122.820 0.062 0.000 1.852 230 A HA -0.064 4.256 4.320 0.000 0.000 0.217 230 A C 2.682 180.313 177.584 0.078 0.000 1.215 230 A CA 2.707 54.826 52.037 0.136 0.000 0.641 230 A CB -1.415 17.748 19.000 0.272 0.000 0.838 230 A HN 0.628 nan 8.150 nan 0.000 0.450 231 A N -1.422 121.432 122.820 0.056 0.000 2.015 231 A HA 0.070 4.390 4.320 0.000 0.000 0.219 231 A C 2.385 179.982 177.584 0.021 0.000 1.163 231 A CA 1.922 53.978 52.037 0.032 0.000 0.646 231 A CB -0.628 18.383 19.000 0.018 0.000 0.806 231 A HN 0.498 nan 8.150 nan 0.000 0.448 232 S N -0.652 115.058 115.700 0.015 0.000 2.326 232 S HA -0.018 4.452 4.470 0.000 0.000 0.211 232 S C 1.827 176.432 174.600 0.009 0.000 1.031 232 S CA 0.970 59.174 58.200 0.007 0.000 0.985 232 S CB -0.463 62.736 63.200 -0.002 0.000 0.961 232 S HN 0.593 nan 8.310 nan 0.000 0.436 233 S N 0.070 115.775 115.700 0.007 0.000 2.140 233 S HA 0.303 4.773 4.470 0.000 0.000 0.218 233 S C 0.918 175.529 174.600 0.019 0.000 1.282 233 S CA 0.366 58.570 58.200 0.007 0.000 1.050 233 S CB 0.558 63.757 63.200 -0.002 0.000 0.907 233 S HN 0.425 nan 8.310 nan 0.000 0.420 234 S N -0.439 115.273 115.700 0.019 0.000 2.933 234 S HA 0.128 4.598 4.470 0.000 0.000 0.236 234 S C -0.335 174.281 174.600 0.027 0.000 0.836 234 S CA 0.388 58.608 58.200 0.033 0.000 1.298 234 S CB -0.562 62.656 63.200 0.030 0.000 1.243 234 S HN 0.709 nan 8.310 nan 0.000 0.607 235 S N 2.831 118.538 115.700 0.011 0.000 2.438 235 S HA 0.566 5.036 4.470 0.000 0.000 0.227 235 S C 0.093 174.684 174.600 -0.014 0.000 1.265 235 S CA -0.658 57.541 58.200 -0.002 0.000 1.265 235 S CB -0.103 63.091 63.200 -0.009 0.000 0.987 235 S HN 0.710 nan 8.310 nan 0.000 0.502 236 L N -0.777 120.448 121.223 0.003 0.000 2.508 236 L HA 0.598 4.938 4.340 0.000 0.000 0.276 236 L C -0.661 176.237 176.870 0.046 0.000 1.456 236 L CA -0.336 54.499 54.840 -0.008 0.000 0.693 236 L CB -1.800 40.254 42.059 -0.008 0.000 0.965 236 L HN 0.669 nan 8.230 nan 0.000 0.517 237 E N 0.131 120.353 120.200 0.037 0.000 2.421 237 E HA 0.726 5.076 4.350 0.000 0.000 0.278 237 E C -1.651 174.980 176.600 0.052 0.000 1.141 237 E CA -1.095 55.346 56.400 0.069 0.000 0.880 237 E CB 2.038 31.795 29.700 0.095 0.000 1.381 237 E HN 0.089 nan 8.360 nan 0.000 0.436 238 K N -0.026 120.414 120.400 0.066 0.000 2.607 238 K HA 0.425 4.745 4.320 0.000 0.000 0.287 238 K C -1.472 175.179 176.600 0.085 0.000 0.996 238 K CA -0.395 55.931 56.287 0.065 0.000 0.876 238 K CB 2.329 34.863 32.500 0.057 0.000 1.496 238 K HN 0.550 nan 8.250 nan 0.000 0.415 239 S N 0.526 116.277 115.700 0.084 0.000 2.614 239 S HA 0.403 4.873 4.470 0.000 0.000 0.265 239 S C -1.258 173.440 174.600 0.163 0.000 1.303 239 S CA -0.223 58.038 58.200 0.101 0.000 1.000 239 S CB 0.265 63.504 63.200 0.066 0.000 0.935 239 S HN 0.469 nan 8.310 nan 0.000 0.551 240 Y N 1.781 122.085 120.300 0.005 0.000 2.338 240 Y HA 0.330 4.880 4.550 0.000 0.000 0.333 240 Y C -0.115 175.790 175.900 0.009 0.000 0.968 240 Y CA -1.112 56.990 58.100 0.004 0.000 1.123 240 Y CB 1.227 39.682 38.460 -0.007 0.000 1.165 240 Y HN 0.835 nan 8.280 nan 0.000 0.452 241 E N 7.036 126.820 120.200 -0.694 0.000 2.214 241 E HA 0.054 4.404 4.350 0.000 0.000 0.291 241 E C -0.800 175.142 176.600 -1.097 0.000 1.137 241 E CA -0.307 55.703 56.400 -0.649 0.000 1.175 241 E CB -0.331 29.152 29.700 -0.361 0.000 1.071 241 E HN 0.612 nan 8.360 nan 0.000 0.467 242 L N 4.551 125.287 121.223 -0.812 0.000 2.462 242 L HA 0.166 4.506 4.340 0.000 0.000 0.272 242 L C -2.020 174.730 176.870 -0.201 0.000 1.166 242 L CA -1.079 53.508 54.840 -0.421 0.000 0.880 242 L CB 0.893 42.939 42.059 -0.022 0.000 1.142 242 L HN 0.214 nan 8.230 nan 0.000 0.473 243 P HA -0.221 nan 4.420 nan 0.000 0.218 243 P C 0.941 178.235 177.300 -0.010 0.000 1.154 243 P CA 1.602 64.684 63.100 -0.030 0.000 0.872 243 P CB 0.181 31.902 31.700 0.035 0.000 0.790 244 D N -2.069 118.346 120.400 0.025 0.000 2.158 244 D HA -0.137 4.503 4.640 0.000 0.000 0.197 244 D C 1.743 178.042 176.300 -0.002 0.000 0.995 244 D CA 2.179 56.195 54.000 0.028 0.000 0.846 244 D CB -0.517 40.314 40.800 0.051 0.000 0.941 244 D HN 0.266 nan 8.370 nan 0.000 0.456 245 G N -0.621 108.162 108.800 -0.028 0.000 3.435 245 G HA2 -0.222 3.738 3.960 0.000 0.000 0.197 245 G HA3 -0.222 3.738 3.960 0.000 0.000 0.197 245 G C 0.113 174.988 174.900 -0.041 0.000 1.497 245 G CA 0.281 45.359 45.100 -0.037 0.000 1.043 245 G HN 0.569 nan 8.290 nan 0.000 0.466 246 Q N 1.436 121.225 119.800 -0.018 0.000 2.349 246 Q HA 0.409 4.749 4.340 0.000 0.000 0.287 246 Q C 0.273 176.261 176.000 -0.020 0.000 1.044 246 Q CA 0.595 56.395 55.803 -0.004 0.000 0.918 246 Q CB 1.008 29.757 28.738 0.018 0.000 1.242 246 Q HN 1.255 nan 8.270 nan 0.000 0.405 247 V N 1.355 121.265 119.914 -0.007 0.000 2.960 247 V HA 0.857 4.977 4.120 0.000 0.000 0.315 247 V C -0.484 175.640 176.094 0.050 0.000 1.087 247 V CA -0.908 61.382 62.300 -0.015 0.000 0.982 247 V CB 1.726 33.526 31.823 -0.038 0.000 1.039 247 V HN 0.902 nan 8.190 nan 0.000 0.437 248 I N 1.263 121.879 120.570 0.077 0.000 3.004 248 I HA 0.653 4.823 4.170 0.000 0.000 0.305 248 I C -0.232 175.933 176.117 0.081 0.000 1.312 248 I CA -0.339 61.006 61.300 0.075 0.000 0.992 248 I CB 2.900 40.859 38.000 -0.068 0.000 1.282 248 I HN 1.019 nan 8.210 nan 0.000 0.449 249 T N 2.019 116.630 114.554 0.096 0.000 2.942 249 T HA 0.841 5.191 4.350 0.000 0.000 0.289 249 T C -0.720 174.036 174.700 0.093 0.000 1.044 249 T CA -0.678 61.477 62.100 0.092 0.000 1.023 249 T CB 2.063 70.990 68.868 0.098 0.000 1.123 249 T HN 0.494 nan 8.240 nan 0.000 0.512 250 I N -1.027 119.594 120.570 0.086 0.000 2.686 250 I HA 0.770 4.940 4.170 0.000 0.000 0.295 250 I C 0.341 176.523 176.117 0.108 0.000 1.114 250 I CA -1.052 60.302 61.300 0.091 0.000 1.038 250 I CB 1.035 39.066 38.000 0.051 0.000 1.238 250 I HN 0.923 nan 8.210 nan 0.000 0.420 251 G N 4.180 113.039 108.800 0.098 0.000 2.666 251 G HA2 0.125 4.085 3.960 0.000 0.000 0.207 251 G HA3 0.125 4.085 3.960 0.000 0.000 0.207 251 G C 0.727 175.690 174.900 0.104 0.000 1.481 251 G CA 0.367 45.534 45.100 0.111 0.000 1.071 251 G HN 0.921 nan 8.290 nan 0.000 0.572 252 N N 0.350 119.092 118.700 0.071 0.000 2.309 252 N HA -0.364 4.376 4.740 0.000 0.000 0.187 252 N C 1.469 176.659 175.510 -0.533 0.000 0.856 252 N CA 2.626 55.555 53.050 -0.201 0.000 0.928 252 N CB -0.721 37.622 38.487 -0.240 0.000 1.051 252 N HN 0.584 nan 8.380 nan 0.000 0.849 253 E N 0.132 120.202 120.200 -0.218 0.000 2.149 253 E HA -0.261 4.089 4.350 0.000 0.000 0.215 253 E C 1.931 178.490 176.600 -0.069 0.000 1.055 253 E CA 1.868 58.182 56.400 -0.143 0.000 0.870 253 E CB -0.342 29.323 29.700 -0.057 0.000 0.764 253 E HN 0.434 nan 8.360 nan 0.000 0.463 254 R N -0.679 119.891 120.500 0.116 0.000 2.178 254 R HA -0.223 4.117 4.340 0.000 0.000 0.257 254 R C 1.895 178.306 176.300 0.186 0.000 1.163 254 R CA 1.963 58.272 56.100 0.349 0.000 0.981 254 R CB -0.498 30.233 30.300 0.720 0.000 0.878 254 R HN 0.466 nan 8.270 nan 0.000 0.454 255 F N -2.843 117.020 119.950 -0.144 0.000 2.746 255 F HA 0.400 4.927 4.527 0.000 0.000 0.320 255 F C 1.551 177.393 175.800 0.070 0.000 1.097 255 F CA -0.752 56.998 58.000 -0.417 0.000 1.195 255 F CB 0.199 38.728 39.000 -0.786 0.000 1.056 255 F HN -0.298 nan 8.300 nan 0.000 0.562 256 R N 0.180 120.533 120.500 -0.245 0.000 2.075 256 R HA -0.021 4.319 4.340 0.000 0.000 0.220 256 R C 2.245 178.776 176.300 0.385 0.000 1.118 256 R CA 1.317 57.502 56.100 0.143 0.000 0.986 256 R CB -1.057 29.227 30.300 -0.027 0.000 0.884 256 R HN 0.535 nan 8.270 nan 0.000 0.439 257 C N 2.517 121.998 119.300 0.303 0.000 2.442 257 C HA -0.007 4.453 4.460 0.000 0.000 0.279 257 C C -0.413 174.686 174.990 0.183 0.000 1.237 257 C CA 0.746 60.048 59.018 0.473 0.000 1.722 257 C CB -1.072 26.842 27.740 0.291 0.000 2.056 257 C HN 0.275 nan 8.230 nan 0.000 0.469 258 P HA -0.096 nan 4.420 nan 0.000 0.230 258 P C 1.067 178.276 177.300 -0.151 0.000 1.158 258 P CA 1.676 64.648 63.100 -0.213 0.000 0.769 258 P CB -0.218 31.244 31.700 -0.398 0.000 0.807 259 E N 0.542 120.703 120.200 -0.064 0.000 2.112 259 E HA -0.088 4.262 4.350 0.000 0.000 0.190 259 E C 1.778 178.064 176.600 -0.523 0.000 0.979 259 E CA 1.429 57.706 56.400 -0.205 0.000 0.814 259 E CB -1.340 28.246 29.700 -0.190 0.000 0.762 259 E HN 0.058 nan 8.360 nan 0.000 0.460 260 T N 1.460 115.754 114.554 -0.435 0.000 2.802 260 T HA -0.204 4.146 4.350 0.000 0.000 0.269 260 T C 1.730 176.145 174.700 -0.475 0.000 1.062 260 T CA 1.365 63.110 62.100 -0.592 0.000 1.133 260 T CB -0.318 68.267 68.868 -0.472 0.000 0.852 260 T HN 0.171 nan 8.240 nan 0.000 0.485 261 L N -0.626 120.388 121.223 -0.348 0.000 2.081 261 L HA -0.090 4.251 4.340 0.000 0.000 0.212 261 L C 1.804 178.376 176.870 -0.497 0.000 1.080 261 L CA 1.470 56.073 54.840 -0.395 0.000 0.754 261 L CB -0.425 41.369 42.059 -0.441 0.000 0.893 261 L HN 0.291 nan 8.230 nan 0.000 0.433 262 F N -1.475 118.242 119.950 -0.387 0.000 2.695 262 F HA 0.097 4.624 4.527 0.000 0.000 0.303 262 F C 0.943 176.512 175.800 -0.386 0.000 1.091 262 F CA -0.142 57.673 58.000 -0.308 0.000 1.300 262 F CB 0.275 39.060 39.000 -0.358 0.000 1.071 262 F HN 0.045 nan 8.300 nan 0.000 0.578 263 Q N 0.502 120.025 119.800 -0.461 0.000 2.773 263 Q HA 0.277 4.618 4.340 0.000 0.000 0.373 263 Q C -2.435 173.334 176.000 -0.385 0.000 0.940 263 Q CA -1.763 53.673 55.803 -0.611 0.000 1.015 263 Q CB 0.257 28.030 28.738 -1.609 0.000 1.349 263 Q HN 0.126 nan 8.270 nan 0.000 0.413 264 P HA -0.019 nan 4.420 nan 0.000 0.277 264 P C 0.172 177.420 177.300 -0.087 0.000 1.617 264 P CA 0.716 63.723 63.100 -0.156 0.000 0.829 264 P CB -0.284 31.335 31.700 -0.134 0.000 1.774 265 S N -3.897 111.773 115.700 -0.050 0.000 2.998 265 S HA 0.250 4.720 4.470 0.000 0.000 0.256 265 S C 0.932 175.644 174.600 0.186 0.000 0.970 265 S CA -0.331 57.893 58.200 0.041 0.000 1.238 265 S CB -1.098 62.124 63.200 0.036 0.000 1.170 265 S HN 0.108 nan 8.310 nan 0.000 0.663 266 F N 0.850 120.703 119.950 -0.161 0.000 2.530 266 F HA 0.450 4.977 4.527 0.000 0.000 0.292 266 F C 1.042 176.756 175.800 -0.144 0.000 1.109 266 F CA 0.034 57.921 58.000 -0.187 0.000 1.450 266 F CB 0.501 39.269 39.000 -0.387 0.000 1.114 266 F HN 0.317 nan 8.300 nan 0.000 0.560 267 I N 0.339 120.919 120.570 0.017 0.000 2.944 267 I HA 0.387 4.557 4.170 0.000 0.000 0.334 267 I C 0.467 176.599 176.117 0.026 0.000 1.420 267 I CA 0.007 61.327 61.300 0.034 0.000 0.856 267 I CB -0.464 37.539 38.000 0.006 0.000 2.091 267 I HN 0.221 nan 8.210 nan 0.000 0.571 268 G N 2.872 111.691 108.800 0.032 0.000 3.487 268 G HA2 -0.365 3.595 3.960 0.000 0.000 0.295 268 G HA3 -0.365 3.595 3.960 0.000 0.000 0.295 268 G C 0.536 175.436 174.900 0.000 0.000 1.454 268 G CA 0.626 45.737 45.100 0.018 0.000 1.039 268 G HN 0.911 nan 8.290 nan 0.000 0.624 269 M N -1.672 117.919 119.600 -0.014 0.000 7.319 269 M HA -0.063 4.417 4.480 0.000 0.000 0.162 269 M C -0.319 175.962 176.300 -0.032 0.000 0.480 269 M CA 2.421 57.700 55.300 -0.034 0.000 1.311 269 M CB -0.704 31.861 32.600 -0.057 0.000 0.421 269 M HN 1.131 nan 8.290 nan 0.000 0.179 270 E N -1.044 119.129 120.200 -0.046 0.000 2.429 270 E HA 0.628 4.978 4.350 0.000 0.000 0.276 270 E C -0.331 176.237 176.600 -0.053 0.000 0.953 270 E CA 0.262 56.636 56.400 -0.043 0.000 0.787 270 E CB 1.763 31.436 29.700 -0.045 0.000 1.307 270 E HN 0.692 nan 8.360 nan 0.000 0.458 271 S N 0.397 116.067 115.700 -0.050 0.000 2.907 271 S HA 0.576 5.046 4.470 0.000 0.000 0.166 271 S C 1.321 175.876 174.600 -0.074 0.000 0.956 271 S CA 0.382 58.548 58.200 -0.057 0.000 1.531 271 S CB -0.750 62.423 63.200 -0.045 0.000 0.573 271 S HN 0.883 nan 8.310 nan 0.000 0.488 272 A N 1.292 124.067 122.820 -0.074 0.000 5.195 272 A HA 0.172 4.493 4.320 0.000 0.000 0.339 272 A C 1.460 178.983 177.584 -0.101 0.000 1.740 272 A CA 2.076 54.058 52.037 -0.092 0.000 0.704 272 A CB -2.009 16.939 19.000 -0.088 0.000 1.441 272 A HN 2.768 nan 8.150 nan 0.000 0.397 273 G N -3.440 105.293 108.800 -0.112 0.000 2.343 273 G HA2 0.387 4.347 3.960 0.000 0.000 0.562 273 G HA3 0.387 4.347 3.960 0.000 0.000 0.562 273 G C 0.453 175.286 174.900 -0.111 0.000 1.269 273 G CA 0.411 45.441 45.100 -0.117 0.000 1.011 273 G HN 2.148 nan 8.290 nan 0.000 0.498 274 I N -2.078 118.431 120.570 -0.102 0.000 2.558 274 I HA 0.060 4.230 4.170 0.000 0.000 0.229 274 I C 2.635 178.764 176.117 0.020 0.000 1.060 274 I CA 1.588 62.815 61.300 -0.121 0.000 1.396 274 I CB -1.250 36.537 38.000 -0.355 0.000 1.207 274 I HN 0.791 nan 8.210 nan 0.000 0.423 275 H N 1.343 120.332 119.070 -0.134 0.000 2.407 275 H HA -0.267 4.289 4.556 0.000 0.000 0.293 275 H C 1.787 177.128 175.328 0.021 0.000 1.122 275 H CA 2.415 58.461 56.048 -0.003 0.000 1.232 275 H CB -1.317 28.505 29.762 0.099 0.000 1.361 275 H HN 0.590 nan 8.280 nan 0.000 0.498 276 E N 1.348 121.212 120.200 -0.559 0.000 2.005 276 E HA -0.162 4.188 4.350 0.000 0.000 0.198 276 E C 2.494 179.028 176.600 -0.110 0.000 1.010 276 E CA 2.865 59.039 56.400 -0.377 0.000 0.825 276 E CB -0.710 28.758 29.700 -0.386 0.000 0.769 276 E HN 0.671 nan 8.360 nan 0.000 0.456 277 T N -2.252 112.241 114.554 -0.103 0.000 2.896 277 T HA -0.211 4.139 4.350 0.000 0.000 0.270 277 T C 1.767 176.447 174.700 -0.035 0.000 1.104 277 T CA 1.832 63.894 62.100 -0.063 0.000 1.115 277 T CB -0.874 67.945 68.868 -0.082 0.000 0.843 277 T HN 0.142 nan 8.240 nan 0.000 0.523 278 T N 0.227 114.771 114.554 -0.017 0.000 2.735 278 T HA 0.037 4.387 4.350 0.000 0.000 0.256 278 T C 1.435 176.143 174.700 0.013 0.000 1.042 278 T CA 1.019 63.115 62.100 -0.006 0.000 1.147 278 T CB -0.680 68.202 68.868 0.024 0.000 0.865 278 T HN 0.424 nan 8.240 nan 0.000 0.421 279 Y N 2.676 122.924 120.300 -0.086 0.000 2.114 279 Y HA -0.145 4.406 4.550 0.000 0.000 0.282 279 Y C 1.977 177.839 175.900 -0.064 0.000 1.165 279 Y CA 1.365 59.425 58.100 -0.067 0.000 1.148 279 Y CB -0.718 37.714 38.460 -0.046 0.000 0.972 279 Y HN 0.277 nan 8.280 nan 0.000 0.504 280 N N -0.905 117.866 118.700 0.119 0.000 2.626 280 N HA -0.119 4.621 4.740 0.000 0.000 0.193 280 N C 1.396 176.895 175.510 -0.018 0.000 1.213 280 N CA 0.670 53.744 53.050 0.040 0.000 0.914 280 N CB -0.019 38.477 38.487 0.014 0.000 0.994 280 N HN 0.213 nan 8.380 nan 0.000 0.447 281 S N 0.109 115.782 115.700 -0.045 0.000 2.807 281 S HA 0.250 4.720 4.470 0.000 0.000 0.247 281 S C 1.643 176.181 174.600 -0.104 0.000 1.078 281 S CA -0.453 57.707 58.200 -0.067 0.000 0.867 281 S CB 0.319 63.481 63.200 -0.063 0.000 0.797 281 S HN 0.110 nan 8.310 nan 0.000 0.515 282 I N 2.048 122.523 120.570 -0.159 0.000 2.252 282 I HA -0.038 4.132 4.170 0.000 0.000 0.245 282 I C 1.066 177.060 176.117 -0.205 0.000 1.102 282 I CA 0.921 62.088 61.300 -0.222 0.000 1.385 282 I CB -0.174 37.596 38.000 -0.385 0.000 1.064 282 I HN 0.325 nan 8.210 nan 0.000 0.414 283 M N 0.941 120.396 119.600 -0.243 0.000 2.814 283 M HA -0.009 4.471 4.480 0.000 0.000 0.203 283 M C 0.698 176.946 176.300 -0.087 0.000 1.193 283 M CA 1.110 56.293 55.300 -0.195 0.000 1.040 283 M CB -1.261 31.195 32.600 -0.239 0.000 1.796 283 M HN 0.143 nan 8.290 nan 0.000 0.454 284 K N -1.142 119.215 120.400 -0.071 0.000 2.589 284 K HA 0.211 4.531 4.320 0.000 0.000 0.198 284 K C -0.819 175.774 176.600 -0.012 0.000 1.114 284 K CA -0.049 56.223 56.287 -0.025 0.000 1.070 284 K CB 0.969 33.458 32.500 -0.018 0.000 0.860 284 K HN 0.225 nan 8.250 nan 0.000 0.536 285 C N 1.898 121.175 119.300 -0.039 0.000 2.344 285 C HA 0.205 4.665 4.460 0.000 0.000 0.326 285 C C -0.141 174.832 174.990 -0.028 0.000 1.201 285 C CA -1.578 57.423 59.018 -0.028 0.000 1.410 285 C CB 0.254 27.960 27.740 -0.057 0.000 2.070 285 C HN 0.425 nan 8.230 nan 0.000 0.445 286 D N 2.506 122.898 120.400 -0.015 0.000 4.368 286 D HA -0.162 4.478 4.640 0.000 0.000 0.202 286 D C 1.165 177.443 176.300 -0.036 0.000 1.209 286 D CA 0.526 54.509 54.000 -0.028 0.000 0.766 286 D CB 0.315 41.090 40.800 -0.041 0.000 1.226 286 D HN 0.691 nan 8.370 nan 0.000 0.663 287 I N 3.496 124.051 120.570 -0.025 0.000 2.181 287 I HA -0.491 3.679 4.170 0.000 0.000 0.240 287 I C 1.924 178.032 176.117 -0.015 0.000 1.006 287 I CA 2.735 64.027 61.300 -0.013 0.000 1.284 287 I CB -0.325 37.669 38.000 -0.010 0.000 0.990 287 I HN 0.730 nan 8.210 nan 0.000 0.408 288 D N 0.572 120.952 120.400 -0.034 0.000 2.345 288 D HA -0.312 4.328 4.640 0.000 0.000 0.190 288 D C 1.840 178.110 176.300 -0.049 0.000 1.024 288 D CA 3.397 57.368 54.000 -0.048 0.000 0.893 288 D CB -0.537 40.214 40.800 -0.081 0.000 0.907 288 D HN 0.730 nan 8.370 nan 0.000 0.452 289 I N -2.999 117.533 120.570 -0.063 0.000 2.272 289 I HA -0.044 4.127 4.170 0.000 0.000 0.235 289 I C 2.369 178.505 176.117 0.032 0.000 1.071 289 I CA 0.234 61.511 61.300 -0.038 0.000 1.374 289 I CB -0.904 37.054 38.000 -0.070 0.000 1.121 289 I HN -0.074 nan 8.210 nan 0.000 0.420 290 R N 1.779 122.295 120.500 0.027 0.000 2.327 290 R HA -0.396 3.944 4.340 0.000 0.000 0.206 290 R C 2.239 178.680 176.300 0.236 0.000 1.056 290 R CA 3.217 59.373 56.100 0.092 0.000 0.564 290 R CB -1.560 28.814 30.300 0.124 0.000 0.839 290 R HN 0.556 nan 8.270 nan 0.000 0.299 291 K N 0.903 121.420 120.400 0.195 0.000 2.007 291 K HA -0.280 4.040 4.320 0.000 0.000 0.231 291 K C 1.459 178.181 176.600 0.203 0.000 1.044 291 K CA 2.804 59.195 56.287 0.173 0.000 0.996 291 K CB -0.474 32.071 32.500 0.076 0.000 0.738 291 K HN 0.287 nan 8.250 nan 0.000 0.447 292 D N 0.030 120.512 120.400 0.137 0.000 2.350 292 D HA -0.080 4.560 4.640 0.000 0.000 0.216 292 D C 1.556 177.925 176.300 0.114 0.000 0.968 292 D CA 0.540 54.613 54.000 0.122 0.000 0.894 292 D CB 0.065 40.934 40.800 0.116 0.000 0.909 292 D HN 0.166 nan 8.370 nan 0.000 0.520 293 L N -0.657 120.626 121.223 0.100 0.000 2.395 293 L HA -0.005 4.335 4.340 0.000 0.000 0.218 293 L C 1.178 178.022 176.870 -0.043 0.000 1.130 293 L CA 1.170 56.014 54.840 0.007 0.000 0.826 293 L CB -0.254 41.765 42.059 -0.066 0.000 0.941 293 L HN 0.083 nan 8.230 nan 0.000 0.451 294 Y N -0.957 119.356 120.300 0.021 0.000 2.263 294 Y HA 0.037 4.587 4.550 0.000 0.000 0.292 294 Y C 2.157 178.077 175.900 0.034 0.000 1.130 294 Y CA 1.015 59.132 58.100 0.028 0.000 1.179 294 Y CB -0.206 38.270 38.460 0.026 0.000 0.998 294 Y HN 0.173 nan 8.280 nan 0.000 0.532 295 A N -0.426 122.503 122.820 0.183 0.000 2.532 295 A HA 0.214 4.534 4.320 0.000 0.000 0.273 295 A C 0.006 177.633 177.584 0.073 0.000 1.342 295 A CA -0.102 52.006 52.037 0.117 0.000 0.929 295 A CB -0.572 18.484 19.000 0.093 0.000 1.051 295 A HN 0.305 nan 8.150 nan 0.000 0.521 296 N N 1.084 119.818 118.700 0.057 0.000 2.711 296 N HA 0.113 4.853 4.740 0.000 0.000 0.263 296 N C -1.649 173.872 175.510 0.018 0.000 1.667 296 N CA -0.197 52.872 53.050 0.032 0.000 0.785 296 N CB 0.621 39.122 38.487 0.023 0.000 1.231 296 N HN 0.265 nan 8.380 nan 0.000 0.503 297 N N 0.300 119.016 118.700 0.026 0.000 2.439 297 N HA 0.310 5.050 4.740 0.000 0.000 0.249 297 N C 0.009 175.530 175.510 0.019 0.000 1.003 297 N CA -0.267 52.794 53.050 0.017 0.000 0.942 297 N CB 1.696 40.200 38.487 0.028 0.000 1.115 297 N HN 0.024 nan 8.380 nan 0.000 0.505 298 V N 2.310 122.230 119.914 0.009 0.000 3.234 298 V HA 0.600 4.720 4.120 0.000 0.000 0.317 298 V C 0.315 176.414 176.094 0.008 0.000 1.081 298 V CA -0.875 61.431 62.300 0.010 0.000 1.037 298 V CB 1.375 33.203 31.823 0.008 0.000 1.148 298 V HN 0.722 nan 8.190 nan 0.000 0.453 299 M N 0.793 120.398 119.600 0.008 0.000 2.656 299 M HA 0.375 4.855 4.480 0.000 0.000 0.139 299 M C -0.587 175.713 176.300 0.001 0.000 0.936 299 M CA -0.389 54.915 55.300 0.006 0.000 0.759 299 M CB 0.893 33.503 32.600 0.016 0.000 3.116 299 M HN 0.585 nan 8.290 nan 0.000 0.340 300 S N 1.479 117.175 115.700 -0.006 0.000 2.666 300 S HA 1.018 5.488 4.470 0.000 0.000 0.279 300 S C 0.614 175.196 174.600 -0.030 0.000 1.149 300 S CA 0.154 58.343 58.200 -0.019 0.000 1.020 300 S CB 1.320 64.514 63.200 -0.011 0.000 1.127 300 S HN 2.144 nan 8.310 nan 0.000 0.537 301 G N -1.046 107.718 108.800 -0.059 0.000 2.777 301 G HA2 0.249 4.210 3.960 0.000 0.000 0.686 301 G HA3 0.249 4.210 3.960 0.000 0.000 0.686 301 G C 0.732 175.574 174.900 -0.097 0.000 1.177 301 G CA -0.112 44.949 45.100 -0.066 0.000 0.775 301 G HN 1.608 nan 8.290 nan 0.000 0.613 302 G N 0.801 109.528 108.800 -0.121 0.000 2.703 302 G HA2 -0.233 3.727 3.960 0.000 0.000 0.222 302 G HA3 -0.233 3.727 3.960 0.000 0.000 0.222 302 G C 1.995 176.811 174.900 -0.139 0.000 1.183 302 G CA 2.609 47.623 45.100 -0.143 0.000 0.775 302 G HN 1.678 nan 8.290 nan 0.000 0.615 303 T N 1.255 115.776 114.554 -0.053 0.000 2.469 303 T HA -0.300 4.050 4.350 0.000 0.000 0.254 303 T C 2.657 177.391 174.700 0.056 0.000 1.214 303 T CA 3.807 65.939 62.100 0.053 0.000 1.202 303 T CB -1.471 67.475 68.868 0.131 0.000 0.864 303 T HN 0.773 nan 8.240 nan 0.000 0.408 304 T N 1.023 115.639 114.554 0.104 0.000 2.924 304 T HA -0.254 4.097 4.350 0.000 0.000 0.256 304 T C 1.033 175.781 174.700 0.080 0.000 1.033 304 T CA 1.146 63.323 62.100 0.129 0.000 1.165 304 T CB -0.864 68.029 68.868 0.042 0.000 0.814 304 T HN 0.158 nan 8.240 nan 0.000 0.509 305 M N 2.214 121.732 119.600 -0.136 0.000 3.300 305 M HA 0.317 4.798 4.480 0.000 0.000 0.237 305 M C -1.103 174.938 176.300 -0.432 0.000 1.613 305 M CA 0.078 55.239 55.300 -0.232 0.000 1.690 305 M CB -1.904 30.533 32.600 -0.272 0.000 1.288 305 M HN 0.356 nan 8.290 nan 0.000 0.520 306 Y N 0.895 121.219 120.300 0.039 0.000 2.609 306 Y HA 0.584 5.135 4.550 0.000 0.000 0.342 306 Y C -2.200 173.752 175.900 0.087 0.000 1.058 306 Y CA -2.279 55.865 58.100 0.073 0.000 1.055 306 Y CB 1.557 40.067 38.460 0.085 0.000 1.292 306 Y HN 0.349 nan 8.280 nan 0.000 0.476 307 P HA 0.322 nan 4.420 nan 0.000 0.287 307 P C 0.404 177.844 177.300 0.234 0.000 1.270 307 P CA 0.328 63.564 63.100 0.228 0.000 0.844 307 P CB 1.398 33.228 31.700 0.217 0.000 1.068 308 G N 1.882 110.777 108.800 0.160 0.000 2.300 308 G HA2 -0.393 3.567 3.960 0.000 0.000 0.267 308 G HA3 -0.393 3.567 3.960 0.000 0.000 0.267 308 G C 1.077 176.047 174.900 0.117 0.000 0.980 308 G CA 0.719 45.896 45.100 0.129 0.000 0.635 308 G HN 0.569 nan 8.290 nan 0.000 0.552 309 I N 1.669 122.337 120.570 0.163 0.000 2.248 309 I HA 0.050 4.220 4.170 0.000 0.000 0.248 309 I C 2.743 178.942 176.117 0.137 0.000 1.107 309 I CA 2.182 63.583 61.300 0.167 0.000 1.373 309 I CB -0.873 37.268 38.000 0.235 0.000 1.055 309 I HN 0.624 nan 8.210 nan 0.000 0.418 310 A N 0.549 123.438 122.820 0.115 0.000 1.952 310 A HA -0.304 4.016 4.320 0.000 0.000 0.206 310 A C 1.998 179.624 177.584 0.069 0.000 1.213 310 A CA 2.324 54.413 52.037 0.087 0.000 0.690 310 A CB -1.591 17.453 19.000 0.073 0.000 0.854 310 A HN 0.503 nan 8.150 nan 0.000 0.485 311 D N -0.989 119.442 120.400 0.052 0.000 2.191 311 D HA -0.243 4.397 4.640 0.000 0.000 0.195 311 D C 1.976 178.285 176.300 0.014 0.000 1.003 311 D CA 1.964 55.984 54.000 0.033 0.000 0.867 311 D CB -0.189 40.625 40.800 0.024 0.000 0.926 311 D HN 0.492 nan 8.370 nan 0.000 0.450 312 R N 0.231 120.734 120.500 0.005 0.000 2.094 312 R HA -0.165 4.175 4.340 0.000 0.000 0.239 312 R C 1.988 178.251 176.300 -0.061 0.000 1.137 312 R CA 1.488 57.546 56.100 -0.070 0.000 0.943 312 R CB -0.443 29.793 30.300 -0.107 0.000 0.850 312 R HN 0.098 nan 8.270 nan 0.000 0.433 313 M N 0.517 120.157 119.600 0.067 0.000 2.065 313 M HA -0.199 4.281 4.480 0.000 0.000 0.259 313 M C 2.252 178.600 176.300 0.081 0.000 1.071 313 M CA 2.244 57.619 55.300 0.125 0.000 1.109 313 M CB -1.184 31.515 32.600 0.165 0.000 1.313 313 M HN 0.350 nan 8.290 nan 0.000 0.408 314 Q N 1.714 121.559 119.800 0.076 0.000 2.129 314 Q HA -0.286 4.054 4.340 0.000 0.000 0.218 314 Q C 1.622 177.661 176.000 0.065 0.000 1.040 314 Q CA 3.581 59.428 55.803 0.074 0.000 0.913 314 Q CB -0.730 28.040 28.738 0.054 0.000 1.030 314 Q HN 0.672 nan 8.270 nan 0.000 0.419 315 K N -0.878 119.539 120.400 0.028 0.000 2.001 315 K HA -0.148 4.172 4.320 0.000 0.000 0.208 315 K C 1.945 178.560 176.600 0.026 0.000 1.048 315 K CA 1.249 57.544 56.287 0.014 0.000 0.932 315 K CB -0.417 32.070 32.500 -0.022 0.000 0.715 315 K HN 0.114 nan 8.250 nan 0.000 0.437 316 E N 1.101 121.298 120.200 -0.004 0.000 2.082 316 E HA -0.269 4.081 4.350 0.000 0.000 0.215 316 E C 2.039 178.753 176.600 0.190 0.000 1.048 316 E CA 1.813 58.231 56.400 0.030 0.000 0.869 316 E CB -0.627 29.012 29.700 -0.103 0.000 0.773 316 E HN 0.498 nan 8.360 nan 0.000 0.466 317 I N 1.353 122.049 120.570 0.211 0.000 2.142 317 I HA -0.248 3.922 4.170 0.000 0.000 0.240 317 I C 2.318 178.537 176.117 0.169 0.000 1.078 317 I CA 2.607 64.044 61.300 0.228 0.000 1.343 317 I CB -1.160 36.998 38.000 0.263 0.000 1.046 317 I HN 0.240 nan 8.210 nan 0.000 0.405 318 T N -0.409 114.225 114.554 0.134 0.000 2.837 318 T HA -0.287 4.063 4.350 0.000 0.000 0.266 318 T C 1.906 176.642 174.700 0.060 0.000 1.077 318 T CA 1.524 63.678 62.100 0.091 0.000 1.133 318 T CB -1.455 67.448 68.868 0.057 0.000 0.830 318 T HN 0.509 nan 8.240 nan 0.000 0.512 319 A N 2.417 125.267 122.820 0.049 0.000 1.845 319 A HA 0.119 4.439 4.320 0.000 0.000 0.215 319 A C 2.494 180.062 177.584 -0.025 0.000 1.195 319 A CA 1.749 53.791 52.037 0.009 0.000 0.616 319 A CB -0.785 18.220 19.000 0.008 0.000 0.832 319 A HN 0.632 nan 8.150 nan 0.000 0.443 320 L N -0.881 120.294 121.223 -0.079 0.000 2.072 320 L HA 0.177 4.517 4.340 0.000 0.000 0.205 320 L C 1.711 178.643 176.870 0.104 0.000 1.079 320 L CA 0.416 55.104 54.840 -0.254 0.000 0.752 320 L CB -1.173 40.355 42.059 -0.886 0.000 0.906 320 L HN 0.257 nan 8.230 nan 0.000 0.436 321 A N 1.746 124.705 122.820 0.232 0.000 2.550 321 A HA 0.182 4.503 4.320 0.000 0.000 0.263 321 A C -2.074 175.552 177.584 0.070 0.000 1.065 321 A CA -0.756 51.422 52.037 0.235 0.000 0.786 321 A CB -1.105 18.008 19.000 0.188 0.000 0.985 321 A HN 0.070 nan 8.150 nan 0.000 0.518 322 P HA -0.057 nan 4.420 nan 0.000 0.267 322 P C 1.390 178.665 177.300 -0.041 0.000 1.195 322 P CA 0.713 63.808 63.100 -0.008 0.000 0.773 322 P CB 0.605 32.285 31.700 -0.035 0.000 0.837 323 S N 1.717 117.404 115.700 -0.022 0.000 2.433 323 S HA -0.279 4.191 4.470 0.000 0.000 0.270 323 S C 1.327 175.906 174.600 -0.034 0.000 1.068 323 S CA 2.298 60.484 58.200 -0.022 0.000 1.375 323 S CB -1.880 61.310 63.200 -0.016 0.000 1.255 323 S HN 0.574 nan 8.310 nan 0.000 0.442 324 T N 1.663 116.192 114.554 -0.042 0.000 3.855 324 T HA 0.539 4.889 4.350 0.000 0.000 0.306 324 T C -0.569 174.088 174.700 -0.071 0.000 1.575 324 T CA -0.435 61.639 62.100 -0.043 0.000 1.214 324 T CB -1.074 67.775 68.868 -0.031 0.000 1.262 324 T HN 0.466 nan 8.240 nan 0.000 0.883 325 M N 3.619 123.162 119.600 -0.095 0.000 2.263 325 M HA 0.536 5.016 4.480 0.000 0.000 0.295 325 M C -0.967 175.280 176.300 -0.090 0.000 1.028 325 M CA -1.171 54.038 55.300 -0.152 0.000 0.921 325 M CB 1.831 34.223 32.600 -0.348 0.000 1.601 325 M HN 0.062 nan 8.290 nan 0.000 0.440 326 K N 5.534 125.909 120.400 -0.042 0.000 2.338 326 K HA 0.423 4.743 4.320 0.000 0.000 0.290 326 K C -1.288 175.353 176.600 0.068 0.000 1.069 326 K CA -0.067 56.229 56.287 0.014 0.000 0.941 326 K CB -0.113 32.401 32.500 0.023 0.000 1.023 326 K HN 0.673 nan 8.250 nan 0.000 0.477 327 I N 3.946 124.572 120.570 0.093 0.000 2.321 327 I HA 0.368 4.538 4.170 0.000 0.000 0.291 327 I C -0.066 176.121 176.117 0.117 0.000 0.998 327 I CA -0.544 60.857 61.300 0.168 0.000 1.227 327 I CB 0.836 38.955 38.000 0.198 0.000 1.368 327 I HN 0.579 nan 8.210 nan 0.000 0.466 328 K N 6.772 127.239 120.400 0.112 0.000 2.426 328 K HA 0.605 4.925 4.320 0.000 0.000 0.254 328 K C -1.244 175.398 176.600 0.069 0.000 0.936 328 K CA -0.611 55.722 56.287 0.077 0.000 0.801 328 K CB 1.810 34.347 32.500 0.061 0.000 1.139 328 K HN 0.422 nan 8.250 nan 0.000 0.424 329 I N 4.976 125.583 120.570 0.062 0.000 2.377 329 I HA 0.354 4.524 4.170 0.000 0.000 0.293 329 I C -0.291 175.853 176.117 0.044 0.000 0.987 329 I CA -1.051 60.282 61.300 0.055 0.000 1.185 329 I CB 0.983 39.020 38.000 0.062 0.000 1.341 329 I HN 0.490 nan 8.210 nan 0.000 0.455 330 I N 4.911 125.503 120.570 0.036 0.000 2.362 330 I HA 0.505 4.675 4.170 0.000 0.000 0.289 330 I C 0.370 176.505 176.117 0.030 0.000 0.994 330 I CA -0.328 60.990 61.300 0.030 0.000 1.158 330 I CB 1.762 39.776 38.000 0.023 0.000 1.315 330 I HN 0.678 nan 8.210 nan 0.000 0.451 331 A N 7.916 130.756 122.820 0.032 0.000 2.511 331 A HA 0.746 5.066 4.320 0.000 0.000 0.340 331 A C -2.497 175.102 177.584 0.024 0.000 1.396 331 A CA -1.442 50.613 52.037 0.031 0.000 0.887 331 A CB -0.357 18.668 19.000 0.040 0.000 1.145 331 A HN 0.436 nan 8.150 nan 0.000 0.497 332 P HA 0.072 nan 4.420 nan 0.000 0.262 332 P C -1.681 175.630 177.300 0.018 0.000 1.199 332 P CA -0.864 62.249 63.100 0.022 0.000 0.763 332 P CB 0.621 32.336 31.700 0.025 0.000 0.790 333 P HA -0.227 nan 4.420 nan 0.000 0.218 333 P C 0.761 178.072 177.300 0.017 0.000 1.146 333 P CA 1.683 64.794 63.100 0.019 0.000 0.820 333 P CB 0.113 31.828 31.700 0.025 0.000 0.778 334 E N 0.579 120.798 120.200 0.032 0.000 2.481 334 E HA -0.033 4.317 4.350 0.000 0.000 0.198 334 E C 1.720 178.333 176.600 0.022 0.000 1.027 334 E CA -0.157 56.274 56.400 0.053 0.000 0.900 334 E CB -0.684 29.079 29.700 0.104 0.000 0.993 334 E HN 0.329 nan 8.360 nan 0.000 0.482 335 R N 1.836 122.334 120.500 -0.003 0.000 2.316 335 R HA -0.213 4.127 4.340 0.000 0.000 0.257 335 R C 1.922 178.167 176.300 -0.091 0.000 1.198 335 R CA 1.807 57.894 56.100 -0.021 0.000 1.026 335 R CB -0.766 29.523 30.300 -0.018 0.000 0.872 335 R HN 0.083 nan 8.270 nan 0.000 0.482 336 K N 0.085 120.356 120.400 -0.216 0.000 2.211 336 K HA -0.146 4.174 4.320 0.000 0.000 0.203 336 K C 0.497 176.756 176.600 -0.568 0.000 1.050 336 K CA 1.268 57.282 56.287 -0.456 0.000 0.945 336 K CB 0.084 32.158 32.500 -0.710 0.000 0.732 336 K HN 0.362 nan 8.250 nan 0.000 0.451 337 Y N -0.815 119.506 120.300 0.036 0.000 2.426 337 Y HA 0.282 4.832 4.550 0.000 0.000 0.249 337 Y C 1.942 177.927 175.900 0.141 0.000 1.103 337 Y CA -0.307 57.844 58.100 0.085 0.000 1.256 337 Y CB 0.191 38.691 38.460 0.066 0.000 1.208 337 Y HN -0.048 nan 8.280 nan 0.000 0.519 338 S N 0.483 116.294 115.700 0.186 0.000 2.425 338 S HA -0.289 4.182 4.470 0.000 0.000 0.256 338 S C 2.200 176.876 174.600 0.126 0.000 1.101 338 S CA 2.221 60.504 58.200 0.138 0.000 1.188 338 S CB -0.882 62.358 63.200 0.068 0.000 1.085 338 S HN 0.278 nan 8.310 nan 0.000 0.439 339 V N 0.049 120.024 119.914 0.103 0.000 2.233 339 V HA -0.288 3.832 4.120 0.000 0.000 0.252 339 V C 1.820 177.965 176.094 0.085 0.000 1.063 339 V CA 2.474 64.814 62.300 0.067 0.000 1.032 339 V CB -0.920 30.944 31.823 0.067 0.000 0.645 339 V HN 0.722 nan 8.190 nan 0.000 0.446 340 W N 0.512 121.834 121.300 0.037 0.000 2.353 340 W HA -0.165 4.495 4.660 0.000 0.000 0.319 340 W C 2.372 178.890 176.519 -0.001 0.000 1.207 340 W CA 2.109 59.463 57.345 0.015 0.000 1.291 340 W CB -0.354 29.123 29.460 0.028 0.000 1.159 340 W HN 0.211 nan 8.180 nan 0.000 0.478 341 I N 1.092 121.931 120.570 0.447 0.000 2.236 341 I HA -0.334 3.836 4.170 0.000 0.000 0.249 341 I C 2.572 178.640 176.117 -0.082 0.000 1.102 341 I CA 1.648 63.116 61.300 0.280 0.000 1.365 341 I CB -1.535 36.650 38.000 0.308 0.000 1.051 341 I HN 0.258 nan 8.210 nan 0.000 0.420 342 G N 0.848 109.599 108.800 -0.082 0.000 2.511 342 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 342 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 342 G C 1.731 176.443 174.900 -0.313 0.000 1.218 342 G CA 0.968 45.983 45.100 -0.142 0.000 0.788 342 G HN 0.487 nan 8.290 nan 0.000 0.560 343 G N 0.500 109.046 108.800 -0.423 0.000 2.599 343 G HA2 -0.338 3.622 3.960 0.000 0.000 0.219 343 G HA3 -0.338 3.622 3.960 0.000 0.000 0.219 343 G C 2.085 176.616 174.900 -0.614 0.000 1.193 343 G CA 2.089 46.862 45.100 -0.544 0.000 0.778 343 G HN 0.579 nan 8.290 nan 0.000 0.589 344 S N -0.034 115.131 115.700 -0.891 0.000 2.393 344 S HA -0.232 4.238 4.470 0.000 0.000 0.234 344 S C 2.252 176.654 174.600 -0.331 0.000 1.064 344 S CA 1.702 59.477 58.200 -0.709 0.000 1.088 344 S CB -0.275 62.509 63.200 -0.694 0.000 0.939 344 S HN 0.210 nan 8.310 nan 0.000 0.448 345 I N 1.157 121.560 120.570 -0.278 0.000 2.102 345 I HA -0.067 4.103 4.170 0.000 0.000 0.228 345 I C 2.327 178.286 176.117 -0.263 0.000 1.057 345 I CA 0.953 62.144 61.300 -0.182 0.000 1.334 345 I CB -1.867 36.067 38.000 -0.109 0.000 1.096 345 I HN 0.282 nan 8.210 nan 0.000 0.396 346 L N 1.119 122.115 121.223 -0.379 0.000 2.085 346 L HA -0.283 4.057 4.340 0.000 0.000 0.218 346 L C 2.644 178.996 176.870 -0.863 0.000 1.080 346 L CA 2.382 56.828 54.840 -0.656 0.000 0.776 346 L CB -1.601 39.931 42.059 -0.878 0.000 0.891 346 L HN 0.384 nan 8.230 nan 0.000 0.437 347 A N -0.479 121.945 122.820 -0.660 0.000 1.834 347 A HA -0.235 4.085 4.320 0.000 0.000 0.216 347 A C 2.178 179.688 177.584 -0.124 0.000 1.203 347 A CA 2.299 54.094 52.037 -0.403 0.000 0.621 347 A CB -1.249 17.648 19.000 -0.172 0.000 0.841 347 A HN 0.551 nan 8.150 nan 0.000 0.446 348 S N -0.516 115.132 115.700 -0.087 0.000 2.776 348 S HA 0.207 4.677 4.470 0.000 0.000 0.242 348 S C 0.379 174.984 174.600 0.008 0.000 0.977 348 S CA 0.217 58.419 58.200 0.002 0.000 0.985 348 S CB -1.048 62.148 63.200 -0.007 0.000 0.782 348 S HN 0.344 nan 8.310 nan 0.000 0.542 349 L N -0.180 121.037 121.223 -0.011 0.000 2.331 349 L HA 0.440 4.780 4.340 0.000 0.000 0.268 349 L C 1.249 178.174 176.870 0.091 0.000 1.015 349 L CA -0.781 54.074 54.840 0.025 0.000 0.807 349 L CB 1.423 43.469 42.059 -0.022 0.000 1.293 349 L HN 0.060 nan 8.230 nan 0.000 0.451 350 S N -0.829 114.914 115.700 0.070 0.000 2.315 350 S HA -0.106 4.364 4.470 0.000 0.000 0.211 350 S C 1.644 176.277 174.600 0.055 0.000 1.029 350 S CA 1.182 59.421 58.200 0.066 0.000 0.956 350 S CB -0.175 63.053 63.200 0.047 0.000 0.918 350 S HN 0.789 nan 8.310 nan 0.000 0.470 351 T N 1.910 116.495 114.554 0.051 0.000 2.896 351 T HA -0.105 4.245 4.350 0.000 0.000 0.270 351 T C 1.176 175.881 174.700 0.008 0.000 1.104 351 T CA 1.029 63.151 62.100 0.036 0.000 1.115 351 T CB -0.390 68.511 68.868 0.055 0.000 0.843 351 T HN 0.343 nan 8.240 nan 0.000 0.523 352 F N 1.306 121.161 119.950 -0.158 0.000 2.569 352 F HA 0.126 4.654 4.527 0.000 0.000 0.295 352 F C 2.054 177.653 175.800 -0.335 0.000 1.115 352 F CA -0.128 57.684 58.000 -0.314 0.000 1.450 352 F CB -0.231 38.517 39.000 -0.419 0.000 1.107 352 F HN 0.100 nan 8.300 nan 0.000 0.563 353 Q N 0.475 120.166 119.800 -0.181 0.000 1.914 353 Q HA -0.405 3.935 4.340 0.000 0.000 0.222 353 Q C 2.128 178.014 176.000 -0.190 0.000 1.031 353 Q CA 2.867 58.630 55.803 -0.068 0.000 0.886 353 Q CB -0.865 27.901 28.738 0.047 0.000 0.982 353 Q HN 0.601 nan 8.270 nan 0.000 0.417 354 Q N -0.084 119.629 119.800 -0.144 0.000 2.389 354 Q HA -0.191 4.149 4.340 0.000 0.000 0.213 354 Q C 1.625 177.474 176.000 -0.252 0.000 0.989 354 Q CA 1.729 57.458 55.803 -0.124 0.000 0.891 354 Q CB -0.199 28.489 28.738 -0.082 0.000 0.923 354 Q HN 0.327 nan 8.270 nan 0.000 0.455 355 M N -0.817 118.417 119.600 -0.610 0.000 2.374 355 M HA 0.002 4.482 4.480 0.000 0.000 0.264 355 M C 0.162 175.994 176.300 -0.779 0.000 1.067 355 M CA 0.444 55.202 55.300 -0.903 0.000 1.103 355 M CB -0.783 30.776 32.600 -1.734 0.000 1.402 355 M HN 0.289 nan 8.290 nan 0.000 0.444 356 W N 0.710 121.668 121.300 -0.571 0.000 1.979 356 W HA 0.171 4.831 4.660 0.000 0.000 0.359 356 W C 0.285 176.821 176.519 0.028 0.000 1.354 356 W CA -0.472 56.770 57.345 -0.173 0.000 1.359 356 W CB 0.348 29.751 29.460 -0.095 0.000 1.248 356 W HN -0.087 nan 8.180 nan 0.000 0.641 357 I N 0.993 121.900 120.570 0.561 0.000 2.569 357 I HA 0.312 4.483 4.170 0.000 0.000 0.296 357 I C 0.155 176.474 176.117 0.337 0.000 1.028 357 I CA -0.816 60.702 61.300 0.364 0.000 1.082 357 I CB 1.974 40.194 38.000 0.367 0.000 1.264 357 I HN 0.263 nan 8.210 nan 0.000 0.429 358 T N 1.186 115.851 114.554 0.184 0.000 2.912 358 T HA 0.352 4.702 4.350 0.000 0.000 0.288 358 T C 0.590 175.211 174.700 -0.133 0.000 1.030 358 T CA -0.686 61.481 62.100 0.112 0.000 1.020 358 T CB 2.289 71.186 68.868 0.048 0.000 1.056 358 T HN 0.604 nan 8.240 nan 0.000 0.480 359 K N 1.261 121.612 120.400 -0.082 0.000 2.009 359 K HA -0.154 4.166 4.320 0.000 0.000 0.210 359 K C 2.332 178.814 176.600 -0.196 0.000 1.049 359 K CA 2.251 58.353 56.287 -0.308 0.000 0.929 359 K CB -0.755 31.767 32.500 0.036 0.000 0.714 359 K HN 0.791 nan 8.250 nan 0.000 0.440 360 Q N 0.066 119.815 119.800 -0.086 0.000 2.156 360 Q HA -0.275 4.065 4.340 0.000 0.000 0.211 360 Q C 1.675 177.615 176.000 -0.100 0.000 0.995 360 Q CA 2.331 58.092 55.803 -0.071 0.000 0.877 360 Q CB -0.047 28.669 28.738 -0.037 0.000 0.920 360 Q HN 0.547 nan 8.270 nan 0.000 0.416 361 E N -0.919 119.217 120.200 -0.107 0.000 2.014 361 E HA -0.183 4.167 4.350 0.000 0.000 0.190 361 E C 1.832 178.326 176.600 -0.176 0.000 0.980 361 E CA 0.952 57.288 56.400 -0.105 0.000 0.807 361 E CB -0.441 29.229 29.700 -0.050 0.000 0.770 361 E HN 0.399 nan 8.360 nan 0.000 0.451 362 Y N 2.619 122.670 120.300 -0.416 0.000 2.193 362 Y HA -0.305 4.245 4.550 0.000 0.000 0.285 362 Y C 1.939 177.625 175.900 -0.356 0.000 1.166 362 Y CA 1.937 59.732 58.100 -0.508 0.000 1.181 362 Y CB -0.263 37.478 38.460 -1.199 0.000 0.976 362 Y HN 0.024 nan 8.280 nan 0.000 0.520 363 D N 0.065 120.274 120.400 -0.318 0.000 2.103 363 D HA -0.237 4.403 4.640 0.000 0.000 0.190 363 D C 2.164 178.311 176.300 -0.254 0.000 0.997 363 D CA 1.959 55.817 54.000 -0.237 0.000 0.833 363 D CB -0.301 40.421 40.800 -0.130 0.000 0.961 363 D HN 0.587 nan 8.370 nan 0.000 0.447 364 E N -0.481 119.600 120.200 -0.199 0.000 2.051 364 E HA -0.067 4.283 4.350 0.000 0.000 0.192 364 E C 1.233 177.717 176.600 -0.193 0.000 0.991 364 E CA 1.058 57.362 56.400 -0.161 0.000 0.799 364 E CB -0.066 29.566 29.700 -0.113 0.000 0.748 364 E HN 0.272 nan 8.360 nan 0.000 0.449 365 A N -0.580 122.101 122.820 -0.232 0.000 3.155 365 A HA 0.569 4.889 4.320 0.000 0.000 0.170 365 A C 0.975 178.343 177.584 -0.361 0.000 2.084 365 A CA 0.313 52.213 52.037 -0.229 0.000 1.019 365 A CB -0.335 18.559 19.000 -0.176 0.000 1.912 365 A HN 0.405 nan 8.150 nan 0.000 0.816 366 G N -3.083 105.507 108.800 -0.350 0.000 3.433 366 G HA2 0.456 4.416 3.960 0.000 0.000 0.173 366 G HA3 0.456 4.416 3.960 0.000 0.000 0.173 366 G C -2.429 172.325 174.900 -0.243 0.000 1.196 366 G CA 0.440 45.288 45.100 -0.419 0.000 1.062 366 G HN 0.338 nan 8.290 nan 0.000 0.699 367 P HA 0.083 nan 4.420 nan 0.000 0.214 367 P C 2.276 179.479 177.300 -0.161 0.000 1.152 367 P CA 2.498 65.641 63.100 0.073 0.000 0.874 367 P CB 0.028 31.786 31.700 0.096 0.000 0.782 368 S N 0.554 116.152 115.700 -0.170 0.000 2.448 368 S HA -0.274 4.196 4.470 0.000 0.000 0.247 368 S C 1.938 176.245 174.600 -0.489 0.000 1.033 368 S CA 1.308 59.296 58.200 -0.354 0.000 1.003 368 S CB -1.926 61.319 63.200 0.075 0.000 0.786 368 S HN 0.150 nan 8.310 nan 0.000 0.495 369 I N 1.082 121.503 120.570 -0.248 0.000 2.151 369 I HA -0.187 3.984 4.170 0.000 0.000 0.243 369 I C 2.380 178.401 176.117 -0.160 0.000 1.080 369 I CA 1.878 63.095 61.300 -0.138 0.000 1.339 369 I CB -0.477 37.488 38.000 -0.059 0.000 1.039 369 I HN 0.344 nan 8.210 nan 0.000 0.409 370 V N 2.124 121.895 119.914 -0.238 0.000 2.439 370 V HA -0.281 3.839 4.120 0.000 0.000 0.253 370 V C 0.952 176.976 176.094 -0.117 0.000 1.074 370 V CA 1.545 63.743 62.300 -0.169 0.000 1.076 370 V CB -1.176 30.562 31.823 -0.142 0.000 0.664 370 V HN 0.514 nan 8.190 nan 0.000 0.461 371 H N 2.852 121.922 119.070 -0.000 0.000 3.440 371 H HA 0.346 4.902 4.556 0.000 0.000 0.232 371 H C 0.509 175.834 175.328 -0.005 0.000 1.130 371 H CA 0.776 56.822 56.048 -0.004 0.000 1.459 371 H CB -0.801 28.975 29.762 0.024 0.000 1.607 371 H HN 0.510 nan 8.280 nan 0.000 0.515 372 R N 1.956 122.496 120.500 0.065 0.000 2.644 372 R HA 0.089 4.429 4.340 0.000 0.000 0.257 372 R C -0.740 175.514 176.300 -0.078 0.000 1.082 372 R CA -0.899 55.221 56.100 0.034 0.000 0.927 372 R CB 1.569 31.891 30.300 0.038 0.000 1.258 372 R HN 0.434 nan 8.270 nan 0.000 0.459 373 K N 3.072 123.513 120.400 0.069 0.000 2.302 373 K HA -0.211 4.109 4.320 0.000 0.000 0.243 373 K C 0.513 177.197 176.600 0.139 0.000 1.286 373 K CA 1.394 57.812 56.287 0.218 0.000 1.265 373 K CB -1.031 31.647 32.500 0.295 0.000 0.722 373 K HN 0.902 nan 8.250 nan 0.000 0.532 374 C N 1.082 120.674 119.300 0.487 0.000 4.297 374 C HA -0.279 4.181 4.460 0.000 0.000 0.290 374 C C 0.259 176.701 174.990 2.419 0.000 1.444 374 C CA 0.386 60.848 59.018 2.407 0.000 1.982 374 C CB -2.987 24.563 27.740 -0.316 0.000 1.276 374 C HN 0.943 nan 8.230 nan 0.000 0.797 375 F N 0.000 120.092 119.950 0.236 0.000 2.286 375 F HA 0.000 4.527 4.527 0.000 0.000 0.279 375 F CA 0.000 58.075 58.000 0.125 0.000 1.383 375 F CB 0.000 38.908 39.000 -0.154 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574