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 1mdu_1_E DATA FIRST_RESID 7 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRHQGXX XXXXQKDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEXG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGPSIVHR 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.654 174.700 -0.077 0.000 1.109 7 T CA 0.000 62.004 62.100 -0.160 0.000 1.349 7 T CB 0.000 68.773 68.868 -0.159 0.000 0.612 8 T N 2.771 117.318 114.554 -0.012 0.000 2.743 8 T HA 0.652 5.002 4.350 -0.001 0.000 0.293 8 T C 0.674 175.504 174.700 0.216 0.000 0.945 8 T CA -0.490 61.687 62.100 0.127 0.000 1.030 8 T CB 1.140 70.112 68.868 0.173 0.000 0.912 8 T HN 0.738 nan 8.240 nan 0.000 0.483 9 A N 4.393 127.312 122.820 0.164 0.000 2.401 9 A HA 0.603 4.922 4.320 -0.001 0.000 0.259 9 A C 0.153 177.872 177.584 0.225 0.000 1.103 9 A CA -0.581 51.547 52.037 0.151 0.000 0.789 9 A CB 0.046 19.175 19.000 0.216 0.000 1.035 9 A HN 0.870 nan 8.150 nan 0.000 0.491 10 L N 2.107 123.433 121.223 0.173 0.000 2.379 10 L HA 0.554 4.893 4.340 -0.001 0.000 0.269 10 L C -0.570 176.365 176.870 0.108 0.000 1.084 10 L CA -0.785 54.125 54.840 0.117 0.000 0.802 10 L CB 1.465 43.567 42.059 0.072 0.000 1.175 10 L HN 0.383 nan 8.230 nan 0.000 0.448 11 V N 1.501 121.462 119.914 0.079 0.000 2.443 11 V HA 0.233 4.353 4.120 -0.001 0.000 0.293 11 V C -0.732 175.461 176.094 0.165 0.000 1.021 11 V CA -0.509 61.783 62.300 -0.013 0.000 0.848 11 V CB 1.800 33.355 31.823 -0.447 0.000 0.998 11 V HN 0.876 nan 8.190 nan 0.000 0.424 12 C N 4.500 123.871 119.300 0.118 0.000 2.293 12 C HA 0.609 5.068 4.460 -0.001 0.000 0.323 12 C C -0.427 174.665 174.990 0.170 0.000 1.240 12 C CA -0.493 58.624 59.018 0.166 0.000 1.497 12 C CB 0.249 28.048 27.740 0.098 0.000 2.171 12 C HN 0.944 nan 8.230 nan 0.000 0.465 13 D N 4.359 124.896 120.400 0.229 0.000 2.473 13 D HA 0.306 4.946 4.640 -0.001 0.000 0.226 13 D C -0.327 176.035 176.300 0.105 0.000 1.089 13 D CA 0.040 54.146 54.000 0.176 0.000 0.883 13 D CB 0.329 41.282 40.800 0.256 0.000 1.029 13 D HN 0.671 nan 8.370 nan 0.000 0.517 14 N N 1.947 120.705 118.700 0.097 0.000 2.422 14 N HA 0.612 5.352 4.740 -0.001 0.000 0.266 14 N C 0.104 175.616 175.510 0.003 0.000 1.007 14 N CA -0.559 52.507 53.050 0.027 0.000 0.941 14 N CB 1.937 40.457 38.487 0.055 0.000 1.115 14 N HN 0.372 nan 8.380 nan 0.000 0.492 15 G N -0.395 108.386 108.800 -0.032 0.000 2.685 15 G HA2 0.258 4.218 3.960 -0.001 0.000 0.298 15 G HA3 0.258 4.218 3.960 -0.001 0.000 0.298 15 G C 0.398 175.283 174.900 -0.026 0.000 1.277 15 G CA -0.641 44.449 45.100 -0.017 0.000 0.986 15 G HN 0.452 nan 8.290 nan 0.000 0.487 16 S N -0.630 115.064 115.700 -0.010 0.000 2.400 16 S HA -0.084 4.386 4.470 -0.001 0.000 0.232 16 S C 2.080 176.734 174.600 0.090 0.000 1.025 16 S CA 1.717 59.922 58.200 0.008 0.000 0.993 16 S CB -0.070 63.110 63.200 -0.034 0.000 0.808 16 S HN 0.875 nan 8.310 nan 0.000 0.478 17 G N -0.422 108.413 108.800 0.057 0.000 2.739 17 G HA2 0.463 4.422 3.960 -0.001 0.000 0.200 17 G HA3 0.463 4.422 3.960 -0.001 0.000 0.200 17 G C 0.183 175.102 174.900 0.032 0.000 1.069 17 G CA -0.222 44.949 45.100 0.118 0.000 0.768 17 G HN 0.310 nan 8.290 nan 0.000 0.565 18 L N 0.939 122.140 121.223 -0.036 0.000 2.370 18 L HA 0.623 4.962 4.340 -0.001 0.000 0.266 18 L C -0.994 175.753 176.870 -0.205 0.000 1.002 18 L CA -1.100 53.669 54.840 -0.117 0.000 0.818 18 L CB 2.852 44.876 42.059 -0.058 0.000 1.325 18 L HN -0.238 nan 8.230 nan 0.000 0.418 19 V N 1.942 121.593 119.914 -0.438 0.000 2.435 19 V HA 0.406 4.526 4.120 -0.001 0.000 0.290 19 V C -0.487 175.373 176.094 -0.391 0.000 1.030 19 V CA -0.657 61.334 62.300 -0.516 0.000 0.881 19 V CB 1.710 32.866 31.823 -1.112 0.000 0.983 19 V HN 0.580 nan 8.190 nan 0.000 0.445 20 K N 3.827 124.128 120.400 -0.165 0.000 2.483 20 K HA 0.810 5.129 4.320 -0.001 0.000 0.256 20 K C -0.525 176.027 176.600 -0.080 0.000 0.961 20 K CA 0.051 56.238 56.287 -0.166 0.000 0.873 20 K CB 1.933 34.401 32.500 -0.053 0.000 1.107 20 K HN 0.850 nan 8.250 nan 0.000 0.432 21 A N 1.596 124.306 122.820 -0.183 0.000 2.413 21 A HA 0.964 5.283 4.320 -0.001 0.000 0.307 21 A C -0.234 177.257 177.584 -0.156 0.000 1.087 21 A CA -0.193 51.846 52.037 0.003 0.000 0.750 21 A CB 1.679 20.691 19.000 0.019 0.000 1.296 21 A HN 0.700 nan 8.150 nan 0.000 0.423 22 G N -0.664 108.190 108.800 0.090 0.000 2.450 22 G HA2 0.535 4.495 3.960 -0.001 0.000 0.273 22 G HA3 0.535 4.495 3.960 -0.001 0.000 0.273 22 G C -1.729 173.103 174.900 -0.113 0.000 1.221 22 G CA -0.570 44.477 45.100 -0.088 0.000 0.900 22 G HN 0.629 nan 8.290 nan 0.000 0.483 23 F N 1.328 121.521 119.950 0.404 0.000 2.495 23 F HA 0.699 5.225 4.527 -0.001 0.000 0.327 23 F C 0.865 176.804 175.800 0.232 0.000 1.103 23 F CA -0.420 57.731 58.000 0.252 0.000 0.949 23 F CB 2.199 41.287 39.000 0.147 0.000 1.142 23 F HN 0.646 nan 8.300 nan 0.000 0.457 24 A N 1.840 124.813 122.820 0.256 0.000 2.546 24 A HA 0.434 4.754 4.320 -0.001 0.000 0.243 24 A C 1.189 178.855 177.584 0.136 0.000 1.063 24 A CA 0.975 53.056 52.037 0.073 0.000 0.757 24 A CB -0.700 18.336 19.000 0.060 0.000 0.991 24 A HN 1.556 nan 8.150 nan 0.000 0.503 25 G N 2.153 111.003 108.800 0.083 0.000 2.307 25 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.210 25 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.210 25 G C -0.082 174.907 174.900 0.147 0.000 1.005 25 G CA 0.203 45.362 45.100 0.098 0.000 0.634 25 G HN 0.765 nan 8.290 nan 0.000 0.496 26 D N 1.147 121.707 120.400 0.266 0.000 2.312 26 D HA 0.466 5.106 4.640 -0.001 0.000 0.248 26 D C 1.029 177.537 176.300 0.348 0.000 1.086 26 D CA 0.226 54.405 54.000 0.298 0.000 0.948 26 D CB 1.075 42.094 40.800 0.365 0.000 1.162 26 D HN 0.312 nan 8.370 nan 0.000 0.446 27 D N -0.822 119.718 120.400 0.235 0.000 2.340 27 D HA 0.223 4.862 4.640 -0.001 0.000 0.220 27 D C -0.218 176.222 176.300 0.233 0.000 1.039 27 D CA -0.261 53.872 54.000 0.222 0.000 0.866 27 D CB 0.172 41.046 40.800 0.123 0.000 0.913 27 D HN 0.293 nan 8.370 nan 0.000 0.523 28 A N 0.503 123.391 122.820 0.114 0.000 2.589 28 A HA 0.564 4.883 4.320 -0.001 0.000 0.296 28 A C -2.951 174.092 177.584 -0.902 0.000 1.062 28 A CA -1.397 50.480 52.037 -0.266 0.000 0.686 28 A CB 1.336 20.200 19.000 -0.226 0.000 1.282 28 A HN -0.061 nan 8.150 nan 0.000 0.404 29 P HA 0.111 nan 4.420 nan 0.000 0.266 29 P C 0.253 177.053 177.300 -0.833 0.000 1.195 29 P CA 0.062 62.081 63.100 -1.803 0.000 0.768 29 P CB 0.979 31.653 31.700 -1.710 0.000 0.838 30 R N 2.404 122.579 120.500 -0.541 0.000 2.127 30 R HA 0.181 4.521 4.340 -0.001 0.000 0.217 30 R C 0.374 176.550 176.300 -0.205 0.000 1.074 30 R CA 0.697 56.640 56.100 -0.261 0.000 0.991 30 R CB 0.115 30.361 30.300 -0.090 0.000 0.895 30 R HN 0.613 nan 8.270 nan 0.000 0.450 31 A N 0.640 123.334 122.820 -0.211 0.000 2.343 31 A HA 0.573 4.892 4.320 -0.001 0.000 0.308 31 A C -1.357 176.200 177.584 -0.044 0.000 1.092 31 A CA -0.585 51.423 52.037 -0.047 0.000 0.751 31 A CB 1.983 21.023 19.000 0.067 0.000 1.203 31 A HN 0.045 nan 8.150 nan 0.000 0.452 32 V N 3.836 123.758 119.914 0.014 0.000 2.409 32 V HA 0.686 4.805 4.120 -0.001 0.000 0.290 32 V C -0.918 175.242 176.094 0.110 0.000 1.017 32 V CA -0.298 61.975 62.300 -0.044 0.000 0.841 32 V CB 0.382 32.163 31.823 -0.071 0.000 1.003 32 V HN 0.900 nan 8.190 nan 0.000 0.426 33 F N 3.673 123.616 119.950 -0.012 0.000 2.645 33 F HA 0.857 5.383 4.527 -0.001 0.000 0.310 33 F C -3.181 172.618 175.800 -0.002 0.000 1.102 33 F CA -3.303 54.700 58.000 0.004 0.000 0.952 33 F CB 1.495 40.513 39.000 0.029 0.000 1.326 33 F HN 0.187 nan 8.300 nan 0.000 0.456 34 P HA 0.106 nan 4.420 nan 0.000 0.265 34 P C -0.402 176.893 177.300 -0.007 0.000 1.222 34 P CA -0.076 63.042 63.100 0.031 0.000 0.767 34 P CB 0.668 32.393 31.700 0.042 0.000 0.801 35 S N 4.609 120.236 115.700 -0.122 0.000 3.829 35 S HA 0.216 4.686 4.470 -0.001 0.000 0.250 35 S C 0.279 174.750 174.600 -0.214 0.000 1.263 35 S CA -0.221 57.895 58.200 -0.139 0.000 0.955 35 S CB -0.986 62.124 63.200 -0.150 0.000 1.611 35 S HN 0.243 nan 8.310 nan 0.000 0.483 36 I N 2.226 122.674 120.570 -0.204 0.000 2.582 36 I HA 0.439 4.608 4.170 -0.001 0.000 0.292 36 I C -0.653 175.336 176.117 -0.213 0.000 1.066 36 I CA -1.003 60.084 61.300 -0.356 0.000 1.053 36 I CB 2.257 40.028 38.000 -0.381 0.000 1.241 36 I HN 0.215 nan 8.210 nan 0.000 0.421 37 V N 4.690 124.472 119.914 -0.221 0.000 2.444 37 V HA 0.702 4.822 4.120 -0.001 0.000 0.294 37 V C 0.312 176.328 176.094 -0.130 0.000 1.022 37 V CA -0.549 61.664 62.300 -0.145 0.000 0.850 37 V CB 1.861 33.609 31.823 -0.125 0.000 0.992 37 V HN 0.899 nan 8.190 nan 0.000 0.426 38 G N 4.107 112.852 108.800 -0.092 0.000 2.417 38 G HA2 0.645 4.604 3.960 -0.001 0.000 0.320 38 G HA3 0.645 4.604 3.960 -0.001 0.000 0.320 38 G C -0.683 174.138 174.900 -0.132 0.000 1.204 38 G CA -0.657 44.398 45.100 -0.074 0.000 0.923 38 G HN 0.567 nan 8.290 nan 0.000 0.466 39 R N 2.391 122.815 120.500 -0.128 0.000 2.407 39 R HA 0.377 4.716 4.340 -0.001 0.000 0.303 39 R C -2.360 173.859 176.300 -0.134 0.000 0.981 39 R CA -1.798 54.202 56.100 -0.167 0.000 0.905 39 R CB 2.131 32.356 30.300 -0.126 0.000 1.099 39 R HN 0.299 nan 8.270 nan 0.000 0.459 40 P HA 0.074 nan 4.420 nan 0.000 0.260 40 P C -1.001 176.265 177.300 -0.057 0.000 1.651 40 P CA -0.388 62.664 63.100 -0.080 0.000 1.139 40 P CB 0.058 31.701 31.700 -0.094 0.000 1.756 41 R N 1.507 121.967 120.500 -0.068 0.000 2.822 41 R HA 0.271 4.611 4.340 -0.001 0.000 0.277 41 R C -0.141 176.142 176.300 -0.028 0.000 1.102 41 R CA -0.457 55.571 56.100 -0.121 0.000 1.207 41 R CB -0.559 29.598 30.300 -0.239 0.000 1.139 41 R HN 0.329 nan 8.270 nan 0.000 0.557 42 H N -0.321 118.746 119.070 -0.005 0.000 3.207 42 H HA -0.128 4.428 4.556 -0.001 0.000 0.291 42 H C -0.410 174.917 175.328 -0.001 0.000 0.818 42 H CA 0.581 56.629 56.048 -0.001 0.000 0.900 42 H CB -0.543 29.221 29.762 0.005 0.000 1.515 42 H HN 0.717 nan 8.280 nan 0.000 0.315 43 Q N 1.147 121.026 119.800 0.132 0.000 2.427 43 Q HA 0.297 4.636 4.340 -0.001 0.000 0.249 43 Q C 1.139 177.176 176.000 0.062 0.000 0.783 43 Q CA 1.277 57.126 55.803 0.076 0.000 0.978 43 Q CB 1.496 30.259 28.738 0.043 0.000 1.273 43 Q HN 0.735 nan 8.270 nan 0.000 0.524 52 K N 0.489 120.860 120.400 -0.048 0.000 6.478 52 K HA -0.045 4.274 4.320 -0.001 0.000 0.706 52 K C -0.438 176.097 176.600 -0.108 0.000 2.136 52 K CA 1.380 57.633 56.287 -0.056 0.000 1.616 52 K CB -1.683 30.800 32.500 -0.027 0.000 1.834 52 K HN 2.167 nan 8.250 nan 0.000 0.304 53 D N 0.800 121.122 120.400 -0.129 0.000 5.167 53 D HA -0.182 4.458 4.640 -0.001 0.000 0.237 53 D C -0.346 175.693 176.300 -0.435 0.000 1.278 53 D CA 1.243 55.133 54.000 -0.184 0.000 1.266 53 D CB -0.817 39.929 40.800 -0.091 0.000 0.704 53 D HN 1.187 nan 8.370 nan 0.000 0.350 54 S N 2.214 117.654 115.700 -0.433 0.000 2.719 54 S HA 0.786 5.256 4.470 -0.001 0.000 0.285 54 S C -0.229 174.055 174.600 -0.527 0.000 1.137 54 S CA -0.838 56.959 58.200 -0.672 0.000 1.012 54 S CB 0.900 63.895 63.200 -0.341 0.000 1.134 54 S HN 0.589 nan 8.310 nan 0.000 0.544 55 Y N -1.266 118.985 120.300 -0.082 0.000 2.549 55 Y HA 0.710 5.259 4.550 -0.001 0.000 0.339 55 Y C -0.406 175.393 175.900 -0.168 0.000 1.053 55 Y CA -1.315 56.718 58.100 -0.112 0.000 1.105 55 Y CB 2.190 40.595 38.460 -0.092 0.000 1.258 55 Y HN 0.445 nan 8.280 nan 0.000 0.478 56 V N 0.944 120.805 119.914 -0.087 0.000 2.876 56 V HA 0.767 4.886 4.120 -0.001 0.000 0.312 56 V C 0.398 176.250 176.094 -0.402 0.000 1.085 56 V CA -0.267 61.853 62.300 -0.299 0.000 0.945 56 V CB 1.098 32.623 31.823 -0.496 0.000 1.017 56 V HN 1.112 nan 8.190 nan 0.000 0.428 57 G N 2.916 111.608 108.800 -0.181 0.000 2.547 57 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.271 57 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.271 57 G C 0.515 175.405 174.900 -0.015 0.000 1.209 57 G CA 0.595 45.695 45.100 0.001 0.000 0.959 57 G HN 0.695 nan 8.290 nan 0.000 0.563 58 D N 0.429 120.841 120.400 0.020 0.000 2.172 58 D HA -0.127 4.512 4.640 -0.001 0.000 0.196 58 D C 1.990 178.272 176.300 -0.030 0.000 0.999 58 D CA 1.780 55.788 54.000 0.013 0.000 0.856 58 D CB -0.179 40.635 40.800 0.022 0.000 0.934 58 D HN 0.642 nan 8.370 nan 0.000 0.453 59 E N 0.985 121.141 120.200 -0.074 0.000 2.021 59 E HA -0.212 4.137 4.350 -0.001 0.000 0.200 59 E C 2.109 178.670 176.600 -0.064 0.000 1.015 59 E CA 1.696 58.030 56.400 -0.109 0.000 0.824 59 E CB -0.159 29.443 29.700 -0.164 0.000 0.762 59 E HN 0.181 nan 8.360 nan 0.000 0.454 60 A N 0.481 123.294 122.820 -0.012 0.000 1.873 60 A HA -0.325 3.994 4.320 -0.001 0.000 0.218 60 A C 2.241 179.832 177.584 0.012 0.000 1.193 60 A CA 2.109 54.174 52.037 0.045 0.000 0.629 60 A CB -0.893 18.109 19.000 0.004 0.000 0.826 60 A HN 0.484 nan 8.150 nan 0.000 0.447 61 Q N -0.013 119.780 119.800 -0.012 0.000 2.020 61 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 61 Q C 2.262 178.270 176.000 0.012 0.000 0.982 61 Q CA 2.235 58.037 55.803 -0.000 0.000 0.838 61 Q CB -0.228 28.512 28.738 0.003 0.000 0.899 61 Q HN 0.814 nan 8.270 nan 0.000 0.423 62 S N 0.298 116.000 115.700 0.003 0.000 2.488 62 S HA -0.121 4.349 4.470 -0.001 0.000 0.246 62 S C 0.452 175.058 174.600 0.009 0.000 0.992 62 S CA 0.940 59.143 58.200 0.005 0.000 0.963 62 S CB -0.112 63.082 63.200 -0.010 0.000 0.754 62 S HN 0.266 nan 8.310 nan 0.000 0.519 63 K N 1.038 121.446 120.400 0.014 0.000 3.022 63 K HA 0.323 4.643 4.320 -0.001 0.000 0.178 63 K C 0.511 177.135 176.600 0.040 0.000 1.089 63 K CA -0.359 55.945 56.287 0.028 0.000 0.916 63 K CB 0.775 33.293 32.500 0.030 0.000 1.159 63 K HN 0.376 nan 8.250 nan 0.000 0.592 64 R N 1.052 121.574 120.500 0.036 0.000 2.093 64 R HA -0.014 4.325 4.340 -0.001 0.000 0.224 64 R C 0.865 177.190 176.300 0.042 0.000 1.101 64 R CA 1.083 57.205 56.100 0.037 0.000 0.979 64 R CB -0.496 29.828 30.300 0.039 0.000 0.877 64 R HN 0.348 nan 8.270 nan 0.000 0.441 65 G N 2.697 111.524 108.800 0.045 0.000 2.420 65 G HA2 0.049 4.008 3.960 -0.001 0.000 0.273 65 G HA3 0.049 4.008 3.960 -0.001 0.000 0.273 65 G C 0.009 174.942 174.900 0.055 0.000 0.671 65 G CA 0.434 45.563 45.100 0.049 0.000 1.054 65 G HN 0.492 nan 8.290 nan 0.000 0.295 66 I N 1.377 121.984 120.570 0.061 0.000 6.673 66 I HA -0.175 3.995 4.170 -0.001 0.000 0.126 66 I C -0.036 176.112 176.117 0.051 0.000 1.823 66 I CA 0.551 61.897 61.300 0.077 0.000 2.064 66 I CB -2.221 35.841 38.000 0.103 0.000 3.515 66 I HN 0.583 nan 8.210 nan 0.000 0.178 67 L N 0.911 122.149 121.223 0.024 0.000 2.549 67 L HA 0.470 4.810 4.340 -0.001 0.000 0.259 67 L C 0.080 176.943 176.870 -0.013 0.000 0.934 67 L CA -0.049 54.796 54.840 0.010 0.000 0.865 67 L CB 2.052 44.134 42.059 0.039 0.000 1.352 67 L HN 0.105 nan 8.230 nan 0.000 0.410 68 T N 5.548 120.078 114.554 -0.039 0.000 2.782 68 T HA 0.487 4.836 4.350 -0.001 0.000 0.298 68 T C -0.001 174.674 174.700 -0.042 0.000 0.944 68 T CA -0.086 61.988 62.100 -0.043 0.000 1.001 68 T CB -0.549 68.281 68.868 -0.064 0.000 0.932 68 T HN 0.342 nan 8.240 nan 0.000 0.524 69 L N 4.460 125.668 121.223 -0.025 0.000 2.350 69 L HA 0.554 4.893 4.340 -0.001 0.000 0.275 69 L C 0.505 177.355 176.870 -0.033 0.000 1.099 69 L CA -0.394 54.413 54.840 -0.055 0.000 0.808 69 L CB 0.827 42.861 42.059 -0.041 0.000 1.149 69 L HN 0.366 nan 8.230 nan 0.000 0.442 70 K N 2.515 122.850 120.400 -0.109 0.000 2.498 70 K HA 0.444 4.764 4.320 -0.001 0.000 0.254 70 K C -1.771 174.739 176.600 -0.150 0.000 0.933 70 K CA -0.803 55.464 56.287 -0.034 0.000 0.806 70 K CB 2.502 34.979 32.500 -0.038 0.000 1.301 70 K HN 0.209 nan 8.250 nan 0.000 0.432 71 Y N 2.470 122.728 120.300 -0.070 0.000 2.385 71 Y HA 0.175 4.725 4.550 -0.001 0.000 0.341 71 Y C -1.366 174.460 175.900 -0.123 0.000 0.965 71 Y CA -2.063 55.983 58.100 -0.089 0.000 1.180 71 Y CB 0.851 39.264 38.460 -0.078 0.000 1.139 71 Y HN 0.468 nan 8.280 nan 0.000 0.502 72 P HA -0.075 nan 4.420 nan 0.000 0.223 72 P C -0.021 177.158 177.300 -0.201 0.000 1.151 72 P CA 1.342 64.340 63.100 -0.170 0.000 0.787 72 P CB 0.939 32.484 31.700 -0.257 0.000 0.788 73 I N 0.897 121.393 120.570 -0.124 0.000 2.378 73 I HA 0.259 4.429 4.170 -0.001 0.000 0.291 73 I C 0.618 176.702 176.117 -0.056 0.000 0.992 73 I CA -0.848 60.376 61.300 -0.126 0.000 1.154 73 I CB 1.776 39.704 38.000 -0.120 0.000 1.315 73 I HN -0.035 nan 8.210 nan 0.000 0.448 77 I N 2.405 122.970 120.570 -0.008 0.000 2.377 77 I HA 0.460 4.630 4.170 -0.001 0.000 0.293 77 I C 0.239 176.289 176.117 -0.112 0.000 0.987 77 I CA -1.242 60.044 61.300 -0.023 0.000 1.185 77 I CB 1.506 39.509 38.000 0.006 0.000 1.341 77 I HN -0.063 nan 8.210 nan 0.000 0.455 78 I N 5.457 125.908 120.570 -0.197 0.000 2.517 78 I HA 0.014 4.184 4.170 -0.001 0.000 0.285 78 I C 1.381 177.199 176.117 -0.497 0.000 1.106 78 I CA 0.333 61.346 61.300 -0.479 0.000 1.402 78 I CB 0.732 38.188 38.000 -0.906 0.000 1.399 78 I HN 0.759 nan 8.210 nan 0.000 0.535 79 T N 0.610 114.912 114.554 -0.420 0.000 2.958 79 T HA 0.095 4.444 4.350 -0.001 0.000 0.256 79 T C 0.570 175.114 174.700 -0.260 0.000 0.983 79 T CA -0.225 61.720 62.100 -0.258 0.000 0.924 79 T CB 0.139 68.944 68.868 -0.104 0.000 1.136 79 T HN 0.454 nan 8.240 nan 0.000 0.506 80 N N 0.093 118.582 118.700 -0.351 0.000 2.696 80 N HA 0.251 4.991 4.740 -0.001 0.000 0.246 80 N C -0.429 174.931 175.510 -0.250 0.000 1.057 80 N CA -0.820 52.115 53.050 -0.191 0.000 0.867 80 N CB 0.547 38.964 38.487 -0.116 0.000 1.141 80 N HN 0.339 nan 8.380 nan 0.000 0.517 81 W N 1.526 122.827 121.300 0.002 0.000 2.425 81 W HA 0.009 4.668 4.660 -0.001 0.000 0.277 81 W C 1.523 178.058 176.519 0.025 0.000 1.231 81 W CA 0.204 57.562 57.345 0.021 0.000 1.248 81 W CB 0.330 29.836 29.460 0.077 0.000 1.117 81 W HN 0.437 nan 8.180 nan 0.000 0.568 82 D N -0.078 120.445 120.400 0.205 0.000 2.194 82 D HA -0.133 4.506 4.640 -0.001 0.000 0.204 82 D C 1.349 177.687 176.300 0.063 0.000 0.964 82 D CA 1.265 55.347 54.000 0.137 0.000 0.846 82 D CB -0.297 40.559 40.800 0.094 0.000 0.962 82 D HN 0.158 nan 8.370 nan 0.000 0.490 83 D N 0.201 120.597 120.400 -0.006 0.000 2.194 83 D HA -0.081 4.558 4.640 -0.001 0.000 0.204 83 D C 1.958 178.189 176.300 -0.115 0.000 0.964 83 D CA 0.308 54.272 54.000 -0.059 0.000 0.846 83 D CB -0.073 40.673 40.800 -0.091 0.000 0.962 83 D HN 0.098 nan 8.370 nan 0.000 0.490 84 M N 1.040 120.522 119.600 -0.197 0.000 2.117 84 M HA -0.112 4.368 4.480 -0.001 0.000 0.262 84 M C 1.816 177.921 176.300 -0.326 0.000 1.065 84 M CA 1.455 56.478 55.300 -0.461 0.000 1.114 84 M CB -0.228 31.962 32.600 -0.683 0.000 1.361 84 M HN -0.102 nan 8.290 nan 0.000 0.408 85 E N -0.377 119.881 120.200 0.096 0.000 2.085 85 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 85 E C 1.827 178.705 176.600 0.464 0.000 0.994 85 E CA 1.504 58.195 56.400 0.485 0.000 0.801 85 E CB 0.009 29.941 29.700 0.387 0.000 0.743 85 E HN 0.550 nan 8.360 nan 0.000 0.453 86 K N 0.153 120.682 120.400 0.215 0.000 2.097 86 K HA -0.128 4.191 4.320 -0.001 0.000 0.206 86 K C 2.107 178.836 176.600 0.214 0.000 1.049 86 K CA 0.886 57.282 56.287 0.182 0.000 0.933 86 K CB 0.001 32.529 32.500 0.046 0.000 0.717 86 K HN 0.167 nan 8.250 nan 0.000 0.442 87 I N 0.193 120.805 120.570 0.072 0.000 2.202 87 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 87 I C 2.137 178.348 176.117 0.156 0.000 1.091 87 I CA 1.342 62.685 61.300 0.072 0.000 1.368 87 I CB -0.983 36.919 38.000 -0.163 0.000 1.058 87 I HN 0.316 nan 8.210 nan 0.000 0.410 88 W N 0.741 122.073 121.300 0.052 0.000 2.358 88 W HA -0.202 4.457 4.660 -0.001 0.000 0.303 88 W C 2.798 179.078 176.519 -0.399 0.000 1.208 88 W CA 1.434 58.582 57.345 -0.328 0.000 1.274 88 W CB -1.505 27.758 29.460 -0.329 0.000 1.138 88 W HN 0.389 nan 8.180 nan 0.000 0.515 89 H N -1.511 117.759 119.070 0.334 0.000 2.353 89 H HA -0.229 4.327 4.556 -0.001 0.000 0.300 89 H C 2.280 177.856 175.328 0.414 0.000 1.090 89 H CA 2.534 58.926 56.048 0.574 0.000 1.327 89 H CB -0.356 29.815 29.762 0.682 0.000 1.383 89 H HN 0.089 nan 8.280 nan 0.000 0.508 90 H N -0.686 118.603 119.070 0.366 0.000 2.389 90 H HA -0.063 4.493 4.556 -0.001 0.000 0.299 90 H C 2.020 177.345 175.328 -0.005 0.000 1.081 90 H CA 2.015 58.164 56.048 0.169 0.000 1.345 90 H CB -0.175 29.606 29.762 0.031 0.000 1.393 90 H HN 0.329 nan 8.280 nan 0.000 0.520 91 T N 0.270 114.819 114.554 -0.009 0.000 2.708 91 T HA -0.128 4.222 4.350 -0.001 0.000 0.266 91 T C 1.492 176.079 174.700 -0.188 0.000 1.037 91 T CA 1.570 63.615 62.100 -0.091 0.000 1.146 91 T CB -0.385 68.435 68.868 -0.081 0.000 0.865 91 T HN 0.184 nan 8.240 nan 0.000 0.435 92 F N 0.237 120.103 119.950 -0.140 0.000 2.060 92 F HA 0.080 4.607 4.527 -0.001 0.000 0.295 92 F C 2.223 177.822 175.800 -0.335 0.000 1.120 92 F CA 0.415 58.226 58.000 -0.315 0.000 1.205 92 F CB -1.362 37.336 39.000 -0.505 0.000 0.986 92 F HN 0.152 nan 8.300 nan 0.000 0.470 93 Y N 0.436 120.726 120.300 -0.016 0.000 2.092 93 Y HA -0.188 4.361 4.550 -0.001 0.000 0.282 93 Y C 2.287 178.114 175.900 -0.122 0.000 1.126 93 Y CA 2.095 60.142 58.100 -0.089 0.000 1.111 93 Y CB -1.202 37.164 38.460 -0.157 0.000 0.987 93 Y HN 0.067 nan 8.280 nan 0.000 0.489 94 N N -0.922 117.738 118.700 -0.068 0.000 2.251 94 N HA -0.108 4.631 4.740 -0.001 0.000 0.181 94 N C 1.601 176.946 175.510 -0.275 0.000 1.019 94 N CA 1.009 53.927 53.050 -0.220 0.000 0.862 94 N CB 0.050 38.291 38.487 -0.411 0.000 0.992 94 N HN 0.250 nan 8.380 nan 0.000 0.429 95 E N 0.818 120.794 120.200 -0.374 0.000 2.042 95 E HA 0.052 4.401 4.350 -0.001 0.000 0.189 95 E C 1.939 178.468 176.600 -0.118 0.000 0.974 95 E CA 0.674 56.923 56.400 -0.252 0.000 0.806 95 E CB -0.007 29.530 29.700 -0.273 0.000 0.769 95 E HN 0.360 nan 8.360 nan 0.000 0.451 96 L N -0.150 121.009 121.223 -0.107 0.000 2.416 96 L HA 0.175 4.515 4.340 -0.001 0.000 0.216 96 L C 0.172 177.047 176.870 0.007 0.000 1.098 96 L CA -0.002 54.796 54.840 -0.070 0.000 0.840 96 L CB 0.045 42.000 42.059 -0.172 0.000 0.981 96 L HN 0.005 nan 8.230 nan 0.000 0.462 97 R N 0.178 120.659 120.500 -0.033 0.000 3.152 97 R HA -0.124 4.215 4.340 -0.001 0.000 0.252 97 R C -1.134 175.141 176.300 -0.041 0.000 0.930 97 R CA -0.078 56.012 56.100 -0.015 0.000 0.642 97 R CB -1.706 28.603 30.300 0.015 0.000 1.205 97 R HN 0.079 nan 8.270 nan 0.000 0.452 98 V N 0.144 119.975 119.914 -0.139 0.000 2.962 98 V HA 0.728 4.848 4.120 -0.001 0.000 0.313 98 V C -0.148 175.737 176.094 -0.347 0.000 1.099 98 V CA -0.489 61.668 62.300 -0.239 0.000 0.971 98 V CB 2.220 33.830 31.823 -0.355 0.000 1.028 98 V HN 0.430 nan 8.190 nan 0.000 0.430 99 A N 4.617 127.297 122.820 -0.232 0.000 2.316 99 A HA 0.637 4.956 4.320 -0.001 0.000 0.311 99 A C -1.813 175.626 177.584 -0.242 0.000 1.339 99 A CA -1.307 50.601 52.037 -0.215 0.000 0.960 99 A CB 0.494 19.473 19.000 -0.035 0.000 1.152 99 A HN 0.665 nan 8.150 nan 0.000 0.547 100 P HA -0.275 nan 4.420 nan 0.000 0.214 100 P C 1.344 178.465 177.300 -0.298 0.000 1.169 100 P CA 1.801 64.472 63.100 -0.714 0.000 0.908 100 P CB 0.122 31.317 31.700 -0.842 0.000 0.791 101 E N 0.208 120.315 120.200 -0.156 0.000 2.444 101 E HA -0.239 4.111 4.350 -0.001 0.000 0.204 101 E C 1.111 177.660 176.600 -0.085 0.000 1.049 101 E CA 1.339 57.695 56.400 -0.074 0.000 0.872 101 E CB -0.968 28.720 29.700 -0.020 0.000 0.791 101 E HN 0.457 nan 8.360 nan 0.000 0.548 102 E N -0.479 119.676 120.200 -0.075 0.000 2.526 102 E HA 0.098 4.448 4.350 -0.001 0.000 0.208 102 E C -0.607 175.685 176.600 -0.514 0.000 0.997 102 E CA -0.066 56.197 56.400 -0.228 0.000 0.961 102 E CB 0.401 29.973 29.700 -0.213 0.000 1.030 102 E HN 0.314 nan 8.360 nan 0.000 0.483 103 H N -0.031 118.922 119.070 -0.195 0.000 3.013 103 H HA 0.248 4.804 4.556 -0.001 0.000 0.326 103 H C -2.671 172.510 175.328 -0.244 0.000 0.973 103 H CA -2.229 53.709 56.048 -0.182 0.000 1.369 103 H CB 1.271 30.953 29.762 -0.133 0.000 1.598 103 H HN -0.056 nan 8.280 nan 0.000 0.518 104 P HA 0.061 nan 4.420 nan 0.000 0.267 104 P C -0.488 176.665 177.300 -0.245 0.000 1.209 104 P CA -0.074 62.731 63.100 -0.490 0.000 0.763 104 P CB 0.738 31.742 31.700 -1.160 0.000 0.816 105 T N 4.403 118.929 114.554 -0.047 0.000 2.786 105 T HA 0.388 4.737 4.350 -0.001 0.000 0.283 105 T C -0.247 174.663 174.700 0.350 0.000 0.992 105 T CA -0.533 61.650 62.100 0.138 0.000 0.954 105 T CB 0.495 69.381 68.868 0.028 0.000 0.934 105 T HN 0.269 nan 8.240 nan 0.000 0.440 106 L N 5.366 126.806 121.223 0.362 0.000 2.265 106 L HA 0.590 4.930 4.340 -0.001 0.000 0.288 106 L C -1.070 175.875 176.870 0.125 0.000 1.058 106 L CA -0.612 54.395 54.840 0.278 0.000 0.809 106 L CB 0.324 42.447 42.059 0.107 0.000 1.179 106 L HN 0.547 nan 8.230 nan 0.000 0.429 107 L N 3.775 125.063 121.223 0.107 0.000 2.322 107 L HA 0.617 4.956 4.340 -0.001 0.000 0.269 107 L C 0.199 177.114 176.870 0.075 0.000 1.012 107 L CA -0.642 54.238 54.840 0.066 0.000 0.815 107 L CB 2.241 44.309 42.059 0.015 0.000 1.295 107 L HN 0.602 nan 8.230 nan 0.000 0.438 108 T N -1.510 113.096 114.554 0.087 0.000 2.932 108 T HA 0.694 5.044 4.350 -0.001 0.000 0.289 108 T C -0.770 173.976 174.700 0.077 0.000 1.039 108 T CA -0.757 61.382 62.100 0.065 0.000 1.024 108 T CB 2.067 70.966 68.868 0.052 0.000 1.090 108 T HN 0.736 nan 8.240 nan 0.000 0.496 109 E N 0.767 120.993 120.200 0.044 0.000 2.383 109 E HA 0.660 5.010 4.350 -0.001 0.000 0.275 109 E C -0.645 175.952 176.600 -0.005 0.000 0.918 109 E CA -1.572 54.854 56.400 0.044 0.000 0.764 109 E CB 1.704 31.439 29.700 0.059 0.000 1.252 109 E HN 0.872 nan 8.360 nan 0.000 0.449 110 A N 2.527 125.341 122.820 -0.010 0.000 2.406 110 A HA 0.411 4.730 4.320 -0.001 0.000 0.243 110 A C -2.210 175.286 177.584 -0.146 0.000 1.082 110 A CA -1.005 50.980 52.037 -0.086 0.000 0.786 110 A CB -0.469 18.521 19.000 -0.018 0.000 1.029 110 A HN 0.521 nan 8.150 nan 0.000 0.495 111 P HA 0.292 nan 4.420 nan 0.000 0.271 111 P C 0.087 177.293 177.300 -0.157 0.000 1.216 111 P CA 0.115 63.044 63.100 -0.285 0.000 0.776 111 P CB 0.312 31.710 31.700 -0.503 0.000 0.881 112 L N -1.608 119.583 121.223 -0.055 0.000 4.040 112 L HA -0.267 4.072 4.340 -0.001 0.000 0.410 112 L C 0.381 177.272 176.870 0.034 0.000 1.187 112 L CA -0.007 54.837 54.840 0.007 0.000 0.956 112 L CB -1.909 40.170 42.059 0.033 0.000 2.022 112 L HN 0.518 nan 8.230 nan 0.000 0.897 113 N N 1.805 120.525 118.700 0.034 0.000 2.475 113 N HA 0.295 5.035 4.740 -0.001 0.000 0.267 113 N C -2.115 173.451 175.510 0.094 0.000 1.169 113 N CA -1.000 52.093 53.050 0.071 0.000 0.947 113 N CB 0.798 39.332 38.487 0.078 0.000 1.061 113 N HN -0.051 nan 8.380 nan 0.000 0.466 114 P HA -0.006 nan 4.420 nan 0.000 0.264 114 P C 0.268 177.655 177.300 0.145 0.000 1.183 114 P CA 0.116 63.283 63.100 0.112 0.000 0.763 114 P CB 0.522 32.295 31.700 0.121 0.000 0.807 115 K N 2.471 122.950 120.400 0.131 0.000 2.152 115 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 115 K C 1.869 178.619 176.600 0.251 0.000 1.048 115 K CA 1.750 58.169 56.287 0.221 0.000 0.933 115 K CB -0.390 32.145 32.500 0.058 0.000 0.721 115 K HN 0.489 nan 8.250 nan 0.000 0.447 116 A N 1.538 124.457 122.820 0.164 0.000 1.972 116 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 116 A C 1.702 179.367 177.584 0.135 0.000 1.169 116 A CA 1.754 53.869 52.037 0.131 0.000 0.635 116 A CB -0.459 18.602 19.000 0.102 0.000 0.810 116 A HN 0.271 nan 8.150 nan 0.000 0.446 117 N N -0.249 118.584 118.700 0.222 0.000 2.106 117 N HA -0.103 4.637 4.740 -0.001 0.000 0.188 117 N C 1.836 177.525 175.510 0.300 0.000 1.029 117 N CA 1.511 54.783 53.050 0.369 0.000 0.848 117 N CB -0.306 38.432 38.487 0.418 0.000 1.007 117 N HN 0.528 nan 8.380 nan 0.000 0.423 118 R N 0.870 121.501 120.500 0.218 0.000 2.083 118 R HA -0.111 4.229 4.340 -0.001 0.000 0.237 118 R C 1.883 178.224 176.300 0.068 0.000 1.137 118 R CA 1.327 57.511 56.100 0.140 0.000 0.951 118 R CB -0.384 29.972 30.300 0.092 0.000 0.851 118 R HN 0.424 nan 8.270 nan 0.000 0.434 119 E N 0.816 121.050 120.200 0.058 0.000 2.051 119 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 119 E C 2.016 178.610 176.600 -0.011 0.000 0.991 119 E CA 1.249 57.665 56.400 0.026 0.000 0.799 119 E CB -0.008 29.739 29.700 0.077 0.000 0.748 119 E HN 0.209 nan 8.360 nan 0.000 0.449 120 K N 0.475 120.805 120.400 -0.118 0.000 2.148 120 K HA -0.116 4.204 4.320 -0.001 0.000 0.204 120 K C 2.075 178.534 176.600 -0.235 0.000 1.050 120 K CA 1.024 57.093 56.287 -0.362 0.000 0.942 120 K CB 0.055 31.986 32.500 -0.948 0.000 0.724 120 K HN 0.046 nan 8.250 nan 0.000 0.446 121 M N -0.080 119.534 119.600 0.024 0.000 2.080 121 M HA -0.181 4.298 4.480 -0.001 0.000 0.260 121 M C 2.071 178.383 176.300 0.020 0.000 1.068 121 M CA 2.074 57.526 55.300 0.254 0.000 1.109 121 M CB -0.500 32.285 32.600 0.309 0.000 1.342 121 M HN 0.158 nan 8.290 nan 0.000 0.405 122 T N 0.688 115.232 114.554 -0.016 0.000 2.652 122 T HA -0.247 4.103 4.350 -0.001 0.000 0.267 122 T C 1.712 176.359 174.700 -0.088 0.000 1.039 122 T CA 1.929 63.983 62.100 -0.076 0.000 1.153 122 T CB -0.549 68.343 68.868 0.039 0.000 0.863 122 T HN 0.602 nan 8.240 nan 0.000 0.428 123 Q N 0.801 120.619 119.800 0.030 0.000 2.124 123 Q HA -0.046 4.294 4.340 -0.001 0.000 0.202 123 Q C 2.228 178.264 176.000 0.061 0.000 0.977 123 Q CA 1.489 57.352 55.803 0.100 0.000 0.850 123 Q CB -0.651 28.191 28.738 0.174 0.000 0.901 123 Q HN 0.485 nan 8.270 nan 0.000 0.429 124 I N -0.021 120.584 120.570 0.059 0.000 2.252 124 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 124 I C 2.387 178.583 176.117 0.132 0.000 1.102 124 I CA 0.852 62.231 61.300 0.132 0.000 1.385 124 I CB -0.307 37.891 38.000 0.330 0.000 1.064 124 I HN 0.338 nan 8.210 nan 0.000 0.414 125 M N -0.015 119.573 119.600 -0.021 0.000 2.117 125 M HA -0.186 4.293 4.480 -0.001 0.000 0.262 125 M C 2.347 178.557 176.300 -0.149 0.000 1.065 125 M CA 2.034 57.271 55.300 -0.106 0.000 1.114 125 M CB -1.011 31.314 32.600 -0.457 0.000 1.361 125 M HN 0.125 nan 8.290 nan 0.000 0.408 126 F N 0.471 120.337 119.950 -0.140 0.000 2.149 126 F HA -0.083 4.443 4.527 -0.001 0.000 0.294 126 F C 2.459 178.231 175.800 -0.047 0.000 1.095 126 F CA 1.180 59.065 58.000 -0.190 0.000 1.276 126 F CB -0.748 37.879 39.000 -0.621 0.000 1.023 126 F HN 0.238 nan 8.300 nan 0.000 0.480 127 E N -1.007 119.303 120.200 0.183 0.000 2.122 127 E HA -0.080 4.270 4.350 -0.001 0.000 0.190 127 E C 2.024 178.655 176.600 0.051 0.000 0.977 127 E CA 1.511 57.996 56.400 0.142 0.000 0.820 127 E CB -0.105 29.689 29.700 0.155 0.000 0.770 127 E HN 0.245 nan 8.360 nan 0.000 0.462 128 T N -0.117 114.421 114.554 -0.026 0.000 2.901 128 T HA 0.020 4.370 4.350 -0.001 0.000 0.252 128 T C 1.163 175.677 174.700 -0.310 0.000 1.035 128 T CA 0.731 62.695 62.100 -0.227 0.000 1.142 128 T CB -0.077 68.538 68.868 -0.421 0.000 0.869 128 T HN 0.074 nan 8.240 nan 0.000 0.442 129 F N 0.958 120.982 119.950 0.123 0.000 2.749 129 F HA 0.340 4.867 4.527 -0.001 0.000 0.300 129 F C 0.639 176.428 175.800 -0.018 0.000 1.103 129 F CA -0.609 57.434 58.000 0.072 0.000 1.342 129 F CB -0.551 38.489 39.000 0.066 0.000 1.098 129 F HN 0.004 nan 8.300 nan 0.000 0.586 130 N N 0.375 119.163 118.700 0.147 0.000 2.725 130 N HA -0.163 4.577 4.740 -0.001 0.000 0.251 130 N C -0.298 175.252 175.510 0.067 0.000 1.031 130 N CA 0.583 53.706 53.050 0.122 0.000 0.720 130 N CB -1.360 37.183 38.487 0.093 0.000 0.930 130 N HN 0.204 nan 8.380 nan 0.000 0.543 131 V N -2.811 117.100 119.914 -0.004 0.000 3.096 131 V HA 0.300 4.420 4.120 -0.001 0.000 0.306 131 V C -1.116 174.998 176.094 0.033 0.000 1.088 131 V CA -0.898 61.342 62.300 -0.101 0.000 1.129 131 V CB 1.068 32.736 31.823 -0.258 0.000 1.014 131 V HN -0.057 nan 8.190 nan 0.000 0.486 132 P HA 0.233 nan 4.420 nan 0.000 0.217 132 P C 0.231 177.598 177.300 0.113 0.000 1.151 132 P CA 1.851 64.957 63.100 0.011 0.000 0.828 132 P CB 0.172 31.800 31.700 -0.120 0.000 0.788 133 A N -1.534 121.301 122.820 0.024 0.000 2.586 133 A HA 0.799 5.119 4.320 -0.001 0.000 0.290 133 A C -1.254 176.368 177.584 0.064 0.000 1.086 133 A CA -0.574 51.555 52.037 0.153 0.000 0.665 133 A CB 0.845 19.866 19.000 0.035 0.000 1.279 133 A HN 0.034 nan 8.150 nan 0.000 0.423 134 M N -0.729 119.066 119.600 0.326 0.000 2.813 134 M HA 0.887 5.367 4.480 -0.001 0.000 0.270 134 M C -1.762 174.875 176.300 0.562 0.000 1.267 134 M CA -0.627 54.873 55.300 0.333 0.000 0.822 134 M CB 2.041 34.541 32.600 -0.167 0.000 1.671 134 M HN 1.219 nan 8.290 nan 0.000 0.468 135 Y N 0.051 120.506 120.300 0.257 0.000 2.521 135 Y HA 0.667 5.216 4.550 -0.001 0.000 0.328 135 Y C -2.252 173.695 175.900 0.078 0.000 1.151 135 Y CA -0.721 57.458 58.100 0.132 0.000 1.054 135 Y CB 2.083 40.580 38.460 0.063 0.000 1.338 135 Y HN 0.660 nan 8.280 nan 0.000 0.453 136 V N 4.973 124.671 119.914 -0.359 0.000 2.409 136 V HA 0.901 5.021 4.120 -0.001 0.000 0.291 136 V C -0.298 175.661 176.094 -0.224 0.000 1.020 136 V CA -0.254 61.940 62.300 -0.177 0.000 0.848 136 V CB 0.973 32.716 31.823 -0.134 0.000 0.990 136 V HN 0.887 nan 8.190 nan 0.000 0.430 137 A N 5.071 127.900 122.820 0.015 0.000 2.354 137 A HA 0.897 5.217 4.320 -0.001 0.000 0.321 137 A C -0.600 176.994 177.584 0.016 0.000 1.125 137 A CA -0.794 51.287 52.037 0.074 0.000 0.799 137 A CB 1.040 20.152 19.000 0.187 0.000 1.293 137 A HN 0.767 nan 8.150 nan 0.000 0.452 138 I N 1.871 122.436 120.570 -0.007 0.000 2.396 138 I HA 0.029 4.199 4.170 -0.001 0.000 0.289 138 I C 1.379 177.451 176.117 -0.076 0.000 1.056 138 I CA 0.026 61.298 61.300 -0.048 0.000 1.365 138 I CB 1.162 39.123 38.000 -0.065 0.000 1.407 138 I HN 0.898 nan 8.210 nan 0.000 0.509 139 Q N 4.836 124.599 119.800 -0.063 0.000 2.047 139 Q HA -0.305 4.035 4.340 -0.001 0.000 0.211 139 Q C 2.293 178.239 176.000 -0.091 0.000 1.005 139 Q CA 2.452 58.221 55.803 -0.057 0.000 0.866 139 Q CB -0.271 28.447 28.738 -0.033 0.000 0.938 139 Q HN 0.913 nan 8.270 nan 0.000 0.414 140 A N 0.209 122.961 122.820 -0.112 0.000 1.948 140 A HA -0.182 4.138 4.320 -0.001 0.000 0.220 140 A C 2.348 179.817 177.584 -0.190 0.000 1.177 140 A CA 1.741 53.705 52.037 -0.122 0.000 0.636 140 A CB -0.752 18.177 19.000 -0.119 0.000 0.815 140 A HN 0.248 nan 8.150 nan 0.000 0.449 141 V N -0.034 119.725 119.914 -0.259 0.000 2.427 141 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 141 V C 2.510 178.217 176.094 -0.645 0.000 1.051 141 V CA 1.724 63.731 62.300 -0.488 0.000 1.048 141 V CB -0.757 30.775 31.823 -0.485 0.000 0.666 141 V HN 0.569 nan 8.190 nan 0.000 0.456 142 L N -0.272 120.747 121.223 -0.341 0.000 2.083 142 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 142 L C 2.662 179.466 176.870 -0.110 0.000 1.083 142 L CA 1.572 56.304 54.840 -0.180 0.000 0.752 142 L CB -0.662 41.349 42.059 -0.079 0.000 0.899 142 L HN 0.293 nan 8.230 nan 0.000 0.433 143 S N 0.045 115.680 115.700 -0.108 0.000 2.368 143 S HA -0.188 4.282 4.470 -0.001 0.000 0.225 143 S C 1.858 176.431 174.600 -0.046 0.000 1.030 143 S CA 1.355 59.526 58.200 -0.048 0.000 0.999 143 S CB -0.296 62.880 63.200 -0.041 0.000 0.844 143 S HN 0.253 nan 8.310 nan 0.000 0.459 144 L N 0.764 121.916 121.223 -0.119 0.000 2.046 144 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 144 L C 1.837 178.734 176.870 0.046 0.000 1.077 144 L CA 1.713 56.509 54.840 -0.073 0.000 0.747 144 L CB -0.698 41.273 42.059 -0.147 0.000 0.896 144 L HN 0.438 nan 8.230 nan 0.000 0.432 145 Y N -1.036 119.229 120.300 -0.057 0.000 2.274 145 Y HA -0.225 4.324 4.550 -0.001 0.000 0.290 145 Y C 2.465 178.336 175.900 -0.050 0.000 1.145 145 Y CA 0.256 58.315 58.100 -0.067 0.000 1.203 145 Y CB -0.344 38.061 38.460 -0.092 0.000 0.984 145 Y HN 0.361 nan 8.280 nan 0.000 0.533 146 A N -0.112 122.781 122.820 0.122 0.000 2.067 146 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 146 A C 2.133 179.751 177.584 0.058 0.000 1.158 146 A CA 1.591 53.670 52.037 0.071 0.000 0.661 146 A CB -0.698 18.340 19.000 0.063 0.000 0.801 146 A HN 0.431 nan 8.150 nan 0.000 0.452 147 S N -1.651 114.082 115.700 0.055 0.000 2.605 147 S HA 0.393 4.862 4.470 -0.001 0.000 0.217 147 S C 1.183 175.808 174.600 0.041 0.000 0.958 147 S CA 0.812 59.038 58.200 0.043 0.000 0.919 147 S CB -0.490 62.731 63.200 0.034 0.000 0.780 147 S HN 1.879 nan 8.310 nan 0.000 0.507 148 G N 0.950 109.778 108.800 0.047 0.000 2.225 148 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.264 148 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.264 148 G C -0.102 174.817 174.900 0.032 0.000 1.060 148 G CA 0.027 45.145 45.100 0.030 0.000 0.833 148 G HN 0.647 nan 8.290 nan 0.000 0.498 149 R N -1.592 118.943 120.500 0.059 0.000 2.808 149 R HA 0.712 5.051 4.340 -0.001 0.000 0.272 149 R C 1.284 177.639 176.300 0.091 0.000 0.995 149 R CA -0.106 56.024 56.100 0.050 0.000 0.917 149 R CB 1.264 31.586 30.300 0.038 0.000 1.217 149 R HN 0.313 nan 8.270 nan 0.000 0.471 150 T N -3.381 111.199 114.554 0.043 0.000 2.975 150 T HA 0.207 4.557 4.350 -0.001 0.000 0.257 150 T C 0.261 174.953 174.700 -0.013 0.000 1.003 150 T CA 0.054 62.186 62.100 0.053 0.000 0.932 150 T CB 0.602 69.459 68.868 -0.018 0.000 1.087 150 T HN 0.377 nan 8.240 nan 0.000 0.512 151 T N 0.933 115.473 114.554 -0.023 0.000 2.886 151 T HA 0.738 5.088 4.350 -0.001 0.000 0.292 151 T C -0.260 174.451 174.700 0.019 0.000 1.012 151 T CA -0.149 61.940 62.100 -0.017 0.000 0.982 151 T CB 1.654 70.490 68.868 -0.052 0.000 1.018 151 T HN 0.741 nan 8.240 nan 0.000 0.451 152 G N 1.379 110.196 108.800 0.029 0.000 2.324 152 G HA2 0.449 4.409 3.960 -0.001 0.000 0.293 152 G HA3 0.449 4.409 3.960 -0.001 0.000 0.293 152 G C -2.159 172.742 174.900 0.002 0.000 1.297 152 G CA -0.790 44.323 45.100 0.021 0.000 0.853 152 G HN 0.840 nan 8.290 nan 0.000 0.535 153 I N 0.898 121.464 120.570 -0.006 0.000 2.410 153 I HA 0.599 4.768 4.170 -0.001 0.000 0.286 153 I C -0.573 175.534 176.117 -0.015 0.000 1.009 153 I CA -0.988 60.298 61.300 -0.024 0.000 1.111 153 I CB 1.465 39.438 38.000 -0.045 0.000 1.262 153 I HN 0.332 nan 8.210 nan 0.000 0.443 154 V N 7.869 127.768 119.914 -0.026 0.000 2.498 154 V HA 0.211 4.331 4.120 -0.001 0.000 0.279 154 V C -0.091 175.999 176.094 -0.006 0.000 1.048 154 V CA -0.555 61.734 62.300 -0.019 0.000 0.967 154 V CB 1.454 33.253 31.823 -0.040 0.000 0.988 154 V HN 0.544 nan 8.190 nan 0.000 0.473 155 L N 4.984 126.209 121.223 0.004 0.000 2.264 155 L HA 0.566 4.905 4.340 -0.001 0.000 0.287 155 L C -0.468 176.408 176.870 0.008 0.000 1.039 155 L CA 0.273 55.117 54.840 0.006 0.000 0.829 155 L CB 0.936 43.000 42.059 0.008 0.000 1.211 155 L HN 0.619 nan 8.230 nan 0.000 0.427 156 D N 2.990 123.404 120.400 0.024 0.000 2.349 156 D HA 0.384 5.023 4.640 -0.001 0.000 0.232 156 D C -1.328 174.986 176.300 0.025 0.000 1.071 156 D CA 0.109 54.126 54.000 0.028 0.000 0.832 156 D CB 1.612 42.438 40.800 0.043 0.000 1.086 156 D HN 0.459 nan 8.370 nan 0.000 0.504 157 S N 2.266 117.967 115.700 0.002 0.000 2.707 157 S HA 0.727 5.196 4.470 -0.001 0.000 0.303 157 S C 0.130 174.721 174.600 -0.016 0.000 1.132 157 S CA -0.466 57.726 58.200 -0.014 0.000 1.046 157 S CB 0.948 64.135 63.200 -0.022 0.000 1.004 157 S HN 0.528 nan 8.310 nan 0.000 0.483 158 G N 2.589 111.378 108.800 -0.017 0.000 3.414 158 G HA2 0.256 4.216 3.960 -0.001 0.000 0.189 158 G HA3 0.256 4.216 3.960 -0.001 0.000 0.189 158 G C 0.165 175.048 174.900 -0.029 0.000 1.329 158 G CA 0.003 45.089 45.100 -0.024 0.000 0.851 158 G HN 0.605 nan 8.290 nan 0.000 0.671 159 D N -1.485 118.897 120.400 -0.031 0.000 2.324 159 D HA 0.167 4.806 4.640 -0.001 0.000 0.212 159 D C 2.061 178.321 176.300 -0.066 0.000 0.984 159 D CA 1.345 55.321 54.000 -0.040 0.000 0.885 159 D CB 0.187 40.970 40.800 -0.029 0.000 0.996 159 D HN 0.367 nan 8.370 nan 0.000 0.505 160 G N -0.597 108.163 108.800 -0.067 0.000 2.759 160 G HA2 0.323 4.282 3.960 -0.001 0.000 0.208 160 G HA3 0.323 4.282 3.960 -0.001 0.000 0.208 160 G C -0.202 174.646 174.900 -0.087 0.000 1.076 160 G CA 0.140 45.186 45.100 -0.090 0.000 0.789 160 G HN 0.178 nan 8.290 nan 0.000 0.546 161 V N 0.210 120.079 119.914 -0.075 0.000 3.087 161 V HA 0.731 4.850 4.120 -0.001 0.000 0.306 161 V C -1.386 174.631 176.094 -0.129 0.000 1.187 161 V CA -0.383 61.843 62.300 -0.123 0.000 0.999 161 V CB 2.473 34.229 31.823 -0.111 0.000 1.049 161 V HN 0.023 nan 8.190 nan 0.000 0.431 162 T N 3.988 118.405 114.554 -0.229 0.000 2.824 162 T HA 0.682 5.032 4.350 -0.001 0.000 0.282 162 T C -1.324 173.192 174.700 -0.307 0.000 0.993 162 T CA -0.190 61.800 62.100 -0.182 0.000 0.967 162 T CB 0.870 69.645 68.868 -0.154 0.000 0.960 162 T HN 0.804 nan 8.240 nan 0.000 0.441 163 H N 1.461 120.498 119.070 -0.056 0.000 2.690 163 H HA 0.468 5.023 4.556 -0.001 0.000 0.368 163 H C -0.474 174.819 175.328 -0.057 0.000 1.150 163 H CA -0.762 55.254 56.048 -0.055 0.000 1.174 163 H CB 1.341 31.075 29.762 -0.047 0.000 1.684 163 H HN 0.497 nan 8.280 nan 0.000 0.538 164 N N 1.270 120.013 118.700 0.072 0.000 2.476 164 N HA 0.401 5.140 4.740 -0.001 0.000 0.257 164 N C -1.506 174.005 175.510 0.003 0.000 0.970 164 N CA -0.432 52.625 53.050 0.011 0.000 0.938 164 N CB 1.735 40.208 38.487 -0.024 0.000 1.144 164 N HN 0.117 nan 8.380 nan 0.000 0.500 165 V N 3.560 123.463 119.914 -0.018 0.000 2.357 165 V HA 0.410 4.529 4.120 -0.001 0.000 0.281 165 V C -2.333 173.728 176.094 -0.056 0.000 1.015 165 V CA -1.860 60.412 62.300 -0.048 0.000 0.827 165 V CB 1.210 32.993 31.823 -0.066 0.000 1.018 165 V HN 0.529 nan 8.190 nan 0.000 0.432 166 P HA 0.494 nan 4.420 nan 0.000 0.276 166 P C -0.687 176.603 177.300 -0.017 0.000 1.230 166 P CA -0.003 63.066 63.100 -0.052 0.000 0.776 166 P CB 0.912 32.559 31.700 -0.088 0.000 0.888 167 I N 3.121 123.702 120.570 0.018 0.000 2.582 167 I HA 0.401 4.570 4.170 -0.001 0.000 0.292 167 I C -1.043 175.156 176.117 0.137 0.000 1.066 167 I CA -0.880 60.448 61.300 0.046 0.000 1.053 167 I CB 2.097 40.074 38.000 -0.039 0.000 1.241 167 I HN 0.299 nan 8.210 nan 0.000 0.421 168 Y N 4.974 125.302 120.300 0.046 0.000 2.346 168 Y HA 0.299 4.848 4.550 -0.001 0.000 0.332 168 Y C 0.125 176.094 175.900 0.116 0.000 0.985 168 Y CA -0.521 57.620 58.100 0.069 0.000 1.112 168 Y CB 1.232 39.734 38.460 0.070 0.000 1.170 168 Y HN 0.689 nan 8.280 nan 0.000 0.447 169 E N 4.296 124.219 120.200 -0.462 0.000 2.328 169 E HA -0.296 4.053 4.350 -0.001 0.000 0.233 169 E C 0.992 177.576 176.600 -0.026 0.000 1.219 169 E CA 1.032 57.262 56.400 -0.284 0.000 0.717 169 E CB -1.394 28.094 29.700 -0.353 0.000 1.210 169 E HN 1.242 nan 8.360 nan 0.000 0.381 170 G N -1.160 107.606 108.800 -0.055 0.000 2.195 170 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.246 170 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.246 170 G C -0.241 174.334 174.900 -0.541 0.000 0.984 170 G CA 0.377 45.375 45.100 -0.171 0.000 0.633 170 G HN 0.310 nan 8.290 nan 0.000 0.525 171 Y N 0.829 121.181 120.300 0.087 0.000 2.376 171 Y HA 0.695 5.244 4.550 -0.001 0.000 0.340 171 Y C 0.616 176.550 175.900 0.058 0.000 0.965 171 Y CA -0.472 57.673 58.100 0.076 0.000 1.078 171 Y CB 1.950 40.468 38.460 0.096 0.000 1.193 171 Y HN 0.454 nan 8.280 nan 0.000 0.452 172 A N 3.660 126.562 122.820 0.137 0.000 2.445 172 A HA 0.458 4.778 4.320 -0.001 0.000 0.242 172 A C -0.511 177.131 177.584 0.097 0.000 1.075 172 A CA -0.332 51.743 52.037 0.064 0.000 0.777 172 A CB 0.049 19.053 19.000 0.007 0.000 1.013 172 A HN 0.829 nan 8.150 nan 0.000 0.493 173 L N 3.784 125.029 121.223 0.036 0.000 2.353 173 L HA 0.222 4.562 4.340 -0.001 0.000 0.269 173 L C -1.721 175.101 176.870 -0.081 0.000 1.085 173 L CA -1.585 53.266 54.840 0.018 0.000 0.938 173 L CB 0.943 42.980 42.059 -0.036 0.000 1.312 173 L HN 0.544 nan 8.230 nan 0.000 0.429 174 P HA -0.283 nan 4.420 nan 0.000 0.219 174 P C 1.505 178.786 177.300 -0.033 0.000 1.158 174 P CA 1.688 64.791 63.100 0.005 0.000 0.895 174 P CB -0.111 31.624 31.700 0.058 0.000 0.792 175 H N -1.228 117.838 119.070 -0.007 0.000 2.491 175 H HA 0.152 4.708 4.556 -0.001 0.000 0.290 175 H C 1.351 176.666 175.328 -0.022 0.000 1.050 175 H CA 1.513 57.552 56.048 -0.015 0.000 1.309 175 H CB -0.660 29.090 29.762 -0.021 0.000 1.392 175 H HN 0.109 nan 8.280 nan 0.000 0.554 176 A N 1.310 123.679 122.820 -0.751 0.000 2.348 176 A HA 0.280 4.600 4.320 -0.001 0.000 0.224 176 A C 1.165 178.611 177.584 -0.230 0.000 1.227 176 A CA -0.508 51.231 52.037 -0.497 0.000 0.885 176 A CB -0.080 18.570 19.000 -0.584 0.000 0.933 176 A HN 0.244 nan 8.150 nan 0.000 0.506 177 I N 1.948 122.420 120.570 -0.163 0.000 2.648 177 I HA 0.053 4.223 4.170 -0.001 0.000 0.284 177 I C -0.051 176.046 176.117 -0.033 0.000 1.153 177 I CA 0.405 61.662 61.300 -0.071 0.000 1.426 177 I CB 0.661 38.639 38.000 -0.036 0.000 1.381 177 I HN 0.231 nan 8.210 nan 0.000 0.571 178 M N 6.460 126.054 119.600 -0.010 0.000 2.528 178 M HA 0.500 4.980 4.480 -0.001 0.000 0.321 178 M C -0.497 175.805 176.300 0.003 0.000 1.153 178 M CA -0.631 54.658 55.300 -0.018 0.000 0.951 178 M CB 1.827 34.397 32.600 -0.049 0.000 1.705 178 M HN 0.485 nan 8.290 nan 0.000 0.451 179 R N 1.585 122.054 120.500 -0.052 0.000 2.628 179 R HA 0.809 5.149 4.340 -0.001 0.000 0.288 179 R C -2.140 174.052 176.300 -0.181 0.000 0.980 179 R CA -0.520 55.476 56.100 -0.173 0.000 0.891 179 R CB 1.825 32.050 30.300 -0.126 0.000 1.188 179 R HN 0.822 nan 8.270 nan 0.000 0.450 180 L N 3.577 124.653 121.223 -0.245 0.000 2.404 180 L HA 0.389 4.729 4.340 -0.001 0.000 0.272 180 L C -0.963 175.787 176.870 -0.199 0.000 0.980 180 L CA -0.710 54.018 54.840 -0.186 0.000 0.836 180 L CB 2.120 44.077 42.059 -0.171 0.000 1.238 180 L HN 0.773 nan 8.230 nan 0.000 0.408 181 D N 5.309 125.617 120.400 -0.153 0.000 2.801 181 D HA 0.239 4.878 4.640 -0.001 0.000 0.232 181 D C -0.716 175.511 176.300 -0.121 0.000 1.128 181 D CA 0.236 54.154 54.000 -0.135 0.000 1.003 181 D CB 0.408 41.145 40.800 -0.103 0.000 1.110 181 D HN 0.054 nan 8.370 nan 0.000 0.477 182 L N 0.446 121.590 121.223 -0.131 0.000 2.596 182 L HA 0.633 4.973 4.340 -0.001 0.000 0.265 182 L C -1.433 175.371 176.870 -0.110 0.000 0.962 182 L CA -0.479 54.290 54.840 -0.119 0.000 0.891 182 L CB 1.429 43.408 42.059 -0.133 0.000 1.248 182 L HN 0.061 nan 8.230 nan 0.000 0.410 183 A N 3.128 125.898 122.820 -0.084 0.000 3.065 183 A HA 0.736 5.055 4.320 -0.001 0.000 0.293 183 A C 0.983 178.556 177.584 -0.019 0.000 1.213 183 A CA -0.059 51.945 52.037 -0.055 0.000 0.667 183 A CB -0.157 18.807 19.000 -0.061 0.000 1.412 183 A HN 1.074 nan 8.150 nan 0.000 0.601 184 G N -0.276 108.524 108.800 0.001 0.000 2.547 184 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.221 184 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.221 184 G C 1.461 176.367 174.900 0.010 0.000 1.140 184 G CA 1.658 46.773 45.100 0.025 0.000 0.760 184 G HN 0.744 nan 8.290 nan 0.000 0.583 185 R N 0.170 120.650 120.500 -0.033 0.000 2.115 185 R HA -0.058 4.282 4.340 -0.001 0.000 0.230 185 R C 2.007 178.287 176.300 -0.032 0.000 1.111 185 R CA 1.455 57.524 56.100 -0.051 0.000 0.976 185 R CB -0.150 30.076 30.300 -0.123 0.000 0.870 185 R HN 0.295 nan 8.270 nan 0.000 0.445 186 D N 0.305 120.685 120.400 -0.034 0.000 2.178 186 D HA -0.141 4.499 4.640 -0.001 0.000 0.202 186 D C 1.780 178.099 176.300 0.032 0.000 0.974 186 D CA 0.804 54.792 54.000 -0.020 0.000 0.841 186 D CB 0.071 40.839 40.800 -0.054 0.000 0.953 186 D HN 0.159 nan 8.370 nan 0.000 0.478 187 L N 0.929 122.178 121.223 0.044 0.000 2.056 187 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 187 L C 2.522 179.465 176.870 0.121 0.000 1.078 187 L CA 1.468 56.370 54.840 0.104 0.000 0.749 187 L CB -1.077 41.057 42.059 0.125 0.000 0.901 187 L HN -0.029 nan 8.230 nan 0.000 0.433 188 T N -0.960 113.638 114.554 0.073 0.000 2.737 188 T HA -0.156 4.194 4.350 -0.001 0.000 0.265 188 T C 1.453 176.172 174.700 0.032 0.000 1.038 188 T CA 1.447 63.572 62.100 0.041 0.000 1.144 188 T CB -0.220 68.659 68.868 0.019 0.000 0.866 188 T HN 0.268 nan 8.240 nan 0.000 0.434 189 D N 0.032 120.455 120.400 0.039 0.000 2.144 189 D HA -0.071 4.569 4.640 -0.001 0.000 0.199 189 D C 1.663 178.012 176.300 0.082 0.000 0.984 189 D CA 0.838 54.861 54.000 0.039 0.000 0.834 189 D CB -0.337 40.479 40.800 0.027 0.000 0.955 189 D HN 0.397 nan 8.370 nan 0.000 0.465 190 Y N 1.055 121.338 120.300 -0.028 0.000 2.163 190 Y HA -0.111 4.439 4.550 -0.001 0.000 0.288 190 Y C 2.076 177.954 175.900 -0.037 0.000 1.136 190 Y CA 0.804 58.889 58.100 -0.026 0.000 1.147 190 Y CB -0.544 37.909 38.460 -0.012 0.000 0.987 190 Y HN -0.073 nan 8.280 nan 0.000 0.509 191 L N 0.086 121.270 121.223 -0.065 0.000 2.046 191 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 191 L C 2.268 179.037 176.870 -0.168 0.000 1.077 191 L CA 1.898 56.631 54.840 -0.178 0.000 0.747 191 L CB -0.744 41.262 42.059 -0.088 0.000 0.896 191 L HN 0.320 nan 8.230 nan 0.000 0.432 192 M N -0.846 118.694 119.600 -0.099 0.000 2.108 192 M HA -0.263 4.217 4.480 -0.001 0.000 0.261 192 M C 2.350 178.591 176.300 -0.099 0.000 1.066 192 M CA 1.973 57.217 55.300 -0.093 0.000 1.107 192 M CB -0.332 32.238 32.600 -0.051 0.000 1.356 192 M HN 0.229 nan 8.290 nan 0.000 0.406 193 K N 1.213 121.557 120.400 -0.094 0.000 2.002 193 K HA -0.177 4.142 4.320 -0.001 0.000 0.209 193 K C 1.771 178.287 176.600 -0.141 0.000 1.048 193 K CA 1.752 57.985 56.287 -0.090 0.000 0.930 193 K CB -0.339 32.134 32.500 -0.045 0.000 0.714 193 K HN 0.499 nan 8.250 nan 0.000 0.438 194 I N -1.141 119.279 120.570 -0.251 0.000 2.493 194 I HA -0.176 3.993 4.170 -0.001 0.000 0.254 194 I C 1.614 177.648 176.117 -0.139 0.000 1.160 194 I CA 0.809 61.965 61.300 -0.240 0.000 1.445 194 I CB -0.251 37.518 38.000 -0.385 0.000 1.086 194 I HN 0.053 nan 8.210 nan 0.000 0.433 195 L N 1.990 123.138 121.223 -0.125 0.000 2.109 195 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 195 L C 2.979 179.871 176.870 0.036 0.000 1.086 195 L CA 2.476 57.297 54.840 -0.031 0.000 0.760 195 L CB -1.276 40.703 42.059 -0.133 0.000 0.910 195 L HN 0.552 nan 8.230 nan 0.000 0.437 196 T N -4.025 110.505 114.554 -0.040 0.000 2.857 196 T HA -0.149 4.200 4.350 -0.001 0.000 0.266 196 T C 1.672 176.340 174.700 -0.054 0.000 1.048 196 T CA 1.097 63.169 62.100 -0.046 0.000 1.139 196 T CB -0.334 68.505 68.868 -0.049 0.000 0.874 196 T HN 0.358 nan 8.240 nan 0.000 0.455 197 E N 0.878 121.044 120.200 -0.058 0.000 2.110 197 E HA -0.092 4.257 4.350 -0.001 0.000 0.193 197 E C 2.315 178.875 176.600 -0.066 0.000 0.988 197 E CA 0.828 57.192 56.400 -0.060 0.000 0.804 197 E CB -0.165 29.496 29.700 -0.065 0.000 0.745 197 E HN 0.404 nan 8.360 nan 0.000 0.458 198 R N -0.269 120.198 120.500 -0.055 0.000 2.357 198 R HA -0.075 4.265 4.340 -0.001 0.000 0.202 198 R C 1.039 177.223 176.300 -0.194 0.000 1.047 198 R CA 1.125 57.186 56.100 -0.065 0.000 1.034 198 R CB -0.083 30.252 30.300 0.057 0.000 0.875 198 R HN 0.272 nan 8.270 nan 0.000 0.473 199 G N -2.573 106.116 108.800 -0.185 0.000 2.179 199 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.220 199 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.220 199 G C -0.013 174.679 174.900 -0.347 0.000 0.990 199 G CA 0.123 45.072 45.100 -0.252 0.000 0.646 199 G HN 0.335 nan 8.290 nan 0.000 0.517 200 Y N 0.174 120.375 120.300 -0.164 0.000 2.576 200 Y HA 0.501 5.050 4.550 -0.001 0.000 0.406 200 Y C 1.896 177.568 175.900 -0.379 0.000 1.381 200 Y CA 0.711 58.601 58.100 -0.350 0.000 1.763 200 Y CB 0.376 38.623 38.460 -0.355 0.000 1.736 200 Y HN 0.660 nan 8.280 nan 0.000 0.634 201 S N 0.677 116.180 115.700 -0.329 0.000 3.797 201 S HA -0.189 4.281 4.470 -0.001 0.000 0.374 201 S C -0.978 173.549 174.600 -0.121 0.000 0.970 201 S CA -0.056 58.000 58.200 -0.239 0.000 1.177 201 S CB -2.136 61.005 63.200 -0.097 0.000 0.891 201 S HN 0.508 nan 8.310 nan 0.000 0.491 202 F N -0.223 119.783 119.950 0.093 0.000 2.404 202 F HA 0.776 5.303 4.527 -0.001 0.000 0.339 202 F C 0.794 176.626 175.800 0.054 0.000 1.105 202 F CA -1.700 56.337 58.000 0.063 0.000 1.087 202 F CB 0.740 39.780 39.000 0.067 0.000 1.143 202 F HN 0.330 nan 8.300 nan 0.000 0.491 203 V N 2.605 122.718 119.914 0.332 0.000 5.673 203 V HA -0.261 3.859 4.120 -0.001 0.000 0.301 203 V C 1.057 177.262 176.094 0.184 0.000 0.635 203 V CA 1.536 63.962 62.300 0.210 0.000 1.074 203 V CB -1.449 30.486 31.823 0.186 0.000 1.240 203 V HN 1.385 nan 8.190 nan 0.000 0.467 204 T N -1.736 112.892 114.554 0.124 0.000 3.037 204 T HA 0.028 4.377 4.350 -0.001 0.000 0.251 204 T C 1.254 175.992 174.700 0.064 0.000 1.079 204 T CA 0.898 63.054 62.100 0.095 0.000 1.067 204 T CB 0.285 69.193 68.868 0.068 0.000 0.948 204 T HN 0.914 nan 8.240 nan 0.000 0.496 205 T N -0.472 114.122 114.554 0.067 0.000 3.044 205 T HA 0.553 4.902 4.350 -0.001 0.000 0.250 205 T C 2.050 176.786 174.700 0.060 0.000 1.081 205 T CA 0.299 62.432 62.100 0.055 0.000 1.040 205 T CB -0.037 68.863 68.868 0.052 0.000 0.962 205 T HN 0.424 nan 8.240 nan 0.000 0.506 206 A N 1.643 124.508 122.820 0.075 0.000 2.132 206 A HA 0.187 4.506 4.320 -0.001 0.000 0.213 206 A C 2.126 179.760 177.584 0.082 0.000 1.154 206 A CA 0.665 52.748 52.037 0.077 0.000 0.753 206 A CB -0.363 18.687 19.000 0.084 0.000 0.826 206 A HN 0.534 nan 8.150 nan 0.000 0.469 207 E N 0.314 120.564 120.200 0.084 0.000 2.371 207 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 207 E C 1.998 178.607 176.600 0.016 0.000 1.012 207 E CA 0.455 56.891 56.400 0.060 0.000 0.860 207 E CB -0.139 29.583 29.700 0.038 0.000 0.811 207 E HN 0.606 nan 8.360 nan 0.000 0.502 208 R N 0.707 121.221 120.500 0.023 0.000 2.117 208 R HA -0.171 4.169 4.340 -0.001 0.000 0.243 208 R C 1.759 178.072 176.300 0.021 0.000 1.143 208 R CA 1.719 57.829 56.100 0.017 0.000 0.968 208 R CB 0.047 30.367 30.300 0.033 0.000 0.863 208 R HN 0.094 nan 8.270 nan 0.000 0.444 209 E N 0.282 120.504 120.200 0.038 0.000 2.230 209 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 209 E C 1.817 178.440 176.600 0.038 0.000 0.987 209 E CA 0.454 56.879 56.400 0.042 0.000 0.841 209 E CB 0.009 29.741 29.700 0.054 0.000 0.783 209 E HN 0.430 nan 8.360 nan 0.000 0.481 210 I N 0.607 121.199 120.570 0.038 0.000 2.584 210 I HA -0.142 4.027 4.170 -0.001 0.000 0.255 210 I C 1.872 177.932 176.117 -0.096 0.000 1.145 210 I CA 0.588 61.911 61.300 0.037 0.000 1.462 210 I CB 0.029 38.086 38.000 0.095 0.000 1.102 210 I HN -0.126 nan 8.210 nan 0.000 0.433 211 V N 1.592 121.447 119.914 -0.098 0.000 2.358 211 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 211 V C 2.679 178.706 176.094 -0.112 0.000 1.047 211 V CA 1.908 64.117 62.300 -0.151 0.000 1.035 211 V CB -0.907 30.852 31.823 -0.106 0.000 0.658 211 V HN 0.426 nan 8.190 nan 0.000 0.452 212 R N 0.119 120.589 120.500 -0.049 0.000 2.105 212 R HA -0.254 4.085 4.340 -0.001 0.000 0.239 212 R C 2.075 178.358 176.300 -0.028 0.000 1.135 212 R CA 2.323 58.411 56.100 -0.020 0.000 0.967 212 R CB -0.395 29.909 30.300 0.007 0.000 0.861 212 R HN 0.567 nan 8.270 nan 0.000 0.442 213 D N -0.050 120.329 120.400 -0.034 0.000 2.117 213 D HA -0.098 4.542 4.640 -0.001 0.000 0.198 213 D C 1.876 178.131 176.300 -0.074 0.000 0.982 213 D CA 1.148 55.149 54.000 0.001 0.000 0.828 213 D CB 0.027 40.890 40.800 0.106 0.000 0.967 213 D HN 0.280 nan 8.370 nan 0.000 0.464 214 I N 0.308 120.685 120.570 -0.322 0.000 2.179 214 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 214 I C 2.477 178.520 176.117 -0.124 0.000 1.088 214 I CA 1.024 62.060 61.300 -0.441 0.000 1.357 214 I CB -0.297 37.340 38.000 -0.603 0.000 1.051 214 I HN 0.038 nan 8.210 nan 0.000 0.409 215 K N 1.293 121.652 120.400 -0.069 0.000 2.044 215 K HA -0.244 4.076 4.320 -0.001 0.000 0.210 215 K C 1.854 178.519 176.600 0.108 0.000 1.049 215 K CA 1.940 58.261 56.287 0.056 0.000 0.927 215 K CB -0.057 32.488 32.500 0.075 0.000 0.713 215 K HN 0.373 nan 8.250 nan 0.000 0.443 216 E N -0.412 119.808 120.200 0.032 0.000 2.358 216 E HA -0.080 4.270 4.350 -0.001 0.000 0.195 216 E C 1.714 178.342 176.600 0.046 0.000 1.010 216 E CA 0.541 56.939 56.400 -0.003 0.000 0.856 216 E CB 0.325 30.006 29.700 -0.032 0.000 0.795 216 E HN 0.196 nan 8.360 nan 0.000 0.504 217 K N -0.214 120.236 120.400 0.083 0.000 2.276 217 K HA 0.074 4.394 4.320 -0.001 0.000 0.198 217 K C 1.423 178.108 176.600 0.142 0.000 1.052 217 K CA 0.429 56.786 56.287 0.117 0.000 0.984 217 K CB 0.447 33.053 32.500 0.176 0.000 0.836 217 K HN 0.062 nan 8.250 nan 0.000 0.490 218 L N 0.155 121.466 121.223 0.146 0.000 2.672 218 L HA 0.165 4.505 4.340 -0.001 0.000 0.236 218 L C 0.636 177.663 176.870 0.262 0.000 1.092 218 L CA 0.221 55.169 54.840 0.179 0.000 0.887 218 L CB -0.081 42.056 42.059 0.130 0.000 1.168 218 L HN -0.057 nan 8.230 nan 0.000 0.502 219 C N 0.545 120.004 119.300 0.266 0.000 2.604 219 C HA 0.465 4.925 4.460 -0.001 0.000 0.396 219 C C 0.057 175.324 174.990 0.462 0.000 1.282 219 C CA -0.356 58.841 59.018 0.297 0.000 2.292 219 C CB -0.550 27.358 27.740 0.280 0.000 2.633 219 C HN 0.494 nan 8.230 nan 0.000 0.620 220 Y N -1.257 119.158 120.300 0.191 0.000 2.677 220 Y HA 0.641 5.190 4.550 -0.001 0.000 0.334 220 Y C -1.350 174.611 175.900 0.102 0.000 1.196 220 Y CA -1.316 56.893 58.100 0.183 0.000 1.059 220 Y CB 0.288 38.847 38.460 0.165 0.000 1.315 220 Y HN 0.292 nan 8.280 nan 0.000 0.455 221 V N 2.844 122.870 119.914 0.187 0.000 2.407 221 V HA 0.742 4.861 4.120 -0.001 0.000 0.278 221 V C 0.486 176.647 176.094 0.112 0.000 1.037 221 V CA -0.219 62.106 62.300 0.042 0.000 0.900 221 V CB 0.875 32.735 31.823 0.062 0.000 0.983 221 V HN 1.045 nan 8.190 nan 0.000 0.459 222 A N 4.047 126.855 122.820 -0.019 0.000 2.425 222 A HA 0.429 4.749 4.320 -0.001 0.000 0.249 222 A C 0.855 178.391 177.584 -0.080 0.000 1.084 222 A CA -0.259 51.753 52.037 -0.042 0.000 0.781 222 A CB 0.349 19.209 19.000 -0.233 0.000 1.019 222 A HN 0.857 nan 8.150 nan 0.000 0.490 223 L N 0.743 121.926 121.223 -0.067 0.000 2.109 223 L HA 0.068 4.407 4.340 -0.001 0.000 0.207 223 L C 0.394 177.195 176.870 -0.115 0.000 1.086 223 L CA 1.931 56.714 54.840 -0.094 0.000 0.760 223 L CB -0.051 41.970 42.059 -0.064 0.000 0.910 223 L HN 0.754 nan 8.230 nan 0.000 0.437 224 D N -1.646 118.693 120.400 -0.102 0.000 2.421 224 D HA 0.014 4.654 4.640 -0.001 0.000 0.254 224 D C 0.681 176.945 176.300 -0.060 0.000 1.238 224 D CA -0.450 53.505 54.000 -0.075 0.000 0.919 224 D CB 0.846 41.602 40.800 -0.074 0.000 1.152 224 D HN 0.040 nan 8.370 nan 0.000 0.552 225 F N 3.752 123.616 119.950 -0.143 0.000 2.065 225 F HA -0.165 4.362 4.527 -0.001 0.000 0.298 225 F C 1.857 177.647 175.800 -0.016 0.000 1.112 225 F CA 1.788 59.743 58.000 -0.075 0.000 1.212 225 F CB 0.230 39.228 39.000 -0.002 0.000 0.975 225 F HN 0.461 nan 8.300 nan 0.000 0.476 226 E N -0.303 119.867 120.200 -0.050 0.000 2.085 226 E HA -0.255 4.094 4.350 -0.001 0.000 0.194 226 E C 1.889 178.388 176.600 -0.167 0.000 0.994 226 E CA 1.470 57.798 56.400 -0.120 0.000 0.801 226 E CB -0.359 29.345 29.700 0.005 0.000 0.743 226 E HN 0.428 nan 8.360 nan 0.000 0.453 227 N N 0.617 119.232 118.700 -0.141 0.000 2.188 227 N HA -0.133 4.606 4.740 -0.001 0.000 0.184 227 N C 1.604 176.997 175.510 -0.194 0.000 1.018 227 N CA 0.824 53.793 53.050 -0.135 0.000 0.858 227 N CB 0.012 38.434 38.487 -0.108 0.000 0.989 227 N HN 0.114 nan 8.380 nan 0.000 0.426 228 E N -0.092 119.909 120.200 -0.331 0.000 2.106 228 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 228 E C 1.725 178.163 176.600 -0.270 0.000 0.984 228 E CA 0.700 56.792 56.400 -0.513 0.000 0.806 228 E CB -0.094 28.882 29.700 -1.206 0.000 0.750 228 E HN 0.385 nan 8.360 nan 0.000 0.458 229 M N 0.140 119.595 119.600 -0.241 0.000 2.132 229 M HA -0.071 4.409 4.480 -0.001 0.000 0.263 229 M C 2.322 178.601 176.300 -0.034 0.000 1.065 229 M CA 1.065 56.328 55.300 -0.062 0.000 1.122 229 M CB -1.091 31.347 32.600 -0.271 0.000 1.365 229 M HN 0.019 nan 8.290 nan 0.000 0.411 230 A N -0.341 122.434 122.820 -0.076 0.000 1.898 230 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 230 A C 2.302 179.872 177.584 -0.023 0.000 1.181 230 A CA 2.185 54.196 52.037 -0.044 0.000 0.620 230 A CB -1.081 17.888 19.000 -0.051 0.000 0.819 230 A HN 0.467 nan 8.150 nan 0.000 0.442 231 T N 0.413 114.948 114.554 -0.033 0.000 2.708 231 T HA -0.059 4.291 4.350 -0.001 0.000 0.266 231 T C 2.208 176.927 174.700 0.033 0.000 1.037 231 T CA 1.688 63.782 62.100 -0.011 0.000 1.146 231 T CB -0.473 68.375 68.868 -0.034 0.000 0.865 231 T HN 0.596 nan 8.240 nan 0.000 0.435 232 A N 1.176 124.047 122.820 0.084 0.000 1.972 232 A HA 0.199 4.518 4.320 -0.001 0.000 0.219 232 A C 2.504 180.123 177.584 0.057 0.000 1.169 232 A CA 1.679 53.788 52.037 0.120 0.000 0.635 232 A CB -0.808 18.327 19.000 0.224 0.000 0.810 232 A HN 0.514 nan 8.150 nan 0.000 0.446 233 A N -1.157 121.682 122.820 0.032 0.000 2.119 233 A HA 0.150 4.469 4.320 -0.001 0.000 0.216 233 A C 2.083 179.672 177.584 0.009 0.000 1.152 233 A CA 1.519 53.563 52.037 0.012 0.000 0.708 233 A CB -0.235 18.764 19.000 -0.001 0.000 0.805 233 A HN 0.399 nan 8.150 nan 0.000 0.460 234 S N -0.772 114.934 115.700 0.010 0.000 2.524 234 S HA 0.233 4.702 4.470 -0.001 0.000 0.215 234 S C 0.547 175.153 174.600 0.010 0.000 0.986 234 S CA 0.385 58.589 58.200 0.006 0.000 0.911 234 S CB 0.035 63.235 63.200 -0.000 0.000 0.805 234 S HN 0.834 nan 8.310 nan 0.000 0.501 235 S N 0.395 116.105 115.700 0.018 0.000 2.661 235 S HA 0.420 4.890 4.470 -0.001 0.000 0.268 235 S C -0.190 174.429 174.600 0.031 0.000 1.162 235 S CA -0.228 57.983 58.200 0.020 0.000 0.817 235 S CB 1.133 64.342 63.200 0.016 0.000 1.141 235 S HN 0.129 nan 8.310 nan 0.000 0.477 236 S N -0.115 115.603 115.700 0.030 0.000 2.574 236 S HA 0.209 4.678 4.470 -0.001 0.000 0.242 236 S C 1.358 175.985 174.600 0.044 0.000 0.982 236 S CA 0.280 58.503 58.200 0.039 0.000 0.977 236 S CB -0.489 62.730 63.200 0.032 0.000 0.814 236 S HN 1.154 nan 8.310 nan 0.000 0.464 237 S N 1.774 117.499 115.700 0.041 0.000 2.447 237 S HA 0.083 4.553 4.470 -0.001 0.000 0.233 237 S C 1.336 175.971 174.600 0.058 0.000 1.006 237 S CA 0.448 58.670 58.200 0.037 0.000 0.957 237 S CB -0.717 62.496 63.200 0.022 0.000 0.773 237 S HN 0.610 nan 8.310 nan 0.000 0.507 238 L N 0.860 122.140 121.223 0.095 0.000 2.628 238 L HA 0.311 4.651 4.340 -0.001 0.000 0.229 238 L C 0.144 177.104 176.870 0.150 0.000 1.137 238 L CA -0.116 54.817 54.840 0.155 0.000 0.909 238 L CB -0.118 42.102 42.059 0.268 0.000 1.137 238 L HN 0.176 nan 8.230 nan 0.000 0.470 239 E N 2.051 122.310 120.200 0.099 0.000 2.354 239 E HA 0.341 4.690 4.350 -0.001 0.000 0.269 239 E C -0.298 176.349 176.600 0.079 0.000 1.036 239 E CA 0.076 56.525 56.400 0.082 0.000 0.876 239 E CB 1.518 31.254 29.700 0.060 0.000 1.009 239 E HN -0.002 nan 8.360 nan 0.000 0.416 240 K N 1.013 121.461 120.400 0.080 0.000 2.502 240 K HA 0.444 4.764 4.320 -0.001 0.000 0.257 240 K C -0.623 176.025 176.600 0.080 0.000 0.938 240 K CA -0.741 55.595 56.287 0.081 0.000 0.819 240 K CB 2.356 34.917 32.500 0.102 0.000 1.333 240 K HN 0.292 nan 8.250 nan 0.000 0.434 241 S N 0.678 116.428 115.700 0.082 0.000 2.638 241 S HA 0.561 5.030 4.470 -0.001 0.000 0.298 241 S C -1.420 173.267 174.600 0.145 0.000 1.111 241 S CA -0.587 57.669 58.200 0.092 0.000 1.027 241 S CB 0.826 64.064 63.200 0.063 0.000 1.064 241 S HN 0.525 nan 8.310 nan 0.000 0.525 242 Y N 1.405 121.701 120.300 -0.006 0.000 2.361 242 Y HA 0.336 4.885 4.550 -0.001 0.000 0.328 242 Y C -0.754 175.149 175.900 0.005 0.000 1.044 242 Y CA -0.535 57.561 58.100 -0.005 0.000 1.085 242 Y CB 1.124 39.568 38.460 -0.027 0.000 1.194 242 Y HN 0.706 nan 8.280 nan 0.000 0.438 243 E N 7.185 127.218 120.200 -0.279 0.000 2.130 243 E HA 0.355 4.704 4.350 -0.001 0.000 0.284 243 E C -0.987 175.520 176.600 -0.156 0.000 1.018 243 E CA -0.421 55.898 56.400 -0.136 0.000 0.817 243 E CB 0.708 30.332 29.700 -0.127 0.000 1.078 243 E HN 0.777 nan 8.360 nan 0.000 0.396 244 L N 5.241 126.521 121.223 0.096 0.000 2.472 244 L HA 0.217 4.557 4.340 -0.001 0.000 0.260 244 L C -1.884 175.036 176.870 0.084 0.000 1.209 244 L CA -2.030 52.925 54.840 0.192 0.000 0.817 244 L CB 0.246 42.485 42.059 0.300 0.000 1.106 244 L HN 0.525 nan 8.230 nan 0.000 0.479 245 P HA 0.101 nan 4.420 nan 0.000 0.268 245 P C -0.599 176.713 177.300 0.021 0.000 1.485 245 P CA 0.575 63.701 63.100 0.044 0.000 1.102 245 P CB 0.637 32.369 31.700 0.053 0.000 1.501 246 D N 1.434 121.834 120.400 0.001 0.000 1.068 246 D HA 0.017 4.657 4.640 -0.001 0.000 0.853 246 D C 1.312 177.600 176.300 -0.019 0.000 0.459 246 D CA 1.268 55.251 54.000 -0.030 0.000 1.343 246 D CB -0.252 40.513 40.800 -0.058 0.000 1.269 246 D HN 0.313 nan 8.370 nan 0.000 0.405 247 G N 0.948 109.747 108.800 -0.002 0.000 2.278 247 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.210 247 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.210 247 G C 0.261 175.171 174.900 0.016 0.000 1.000 247 G CA 0.549 45.647 45.100 -0.003 0.000 0.635 247 G HN 0.581 nan 8.290 nan 0.000 0.495 248 Q N 0.828 120.647 119.800 0.032 0.000 2.373 248 Q HA 0.618 4.958 4.340 -0.001 0.000 0.255 248 Q C -0.200 175.870 176.000 0.117 0.000 0.980 248 Q CA -0.474 55.371 55.803 0.071 0.000 0.882 248 Q CB 1.885 30.670 28.738 0.077 0.000 1.249 248 Q HN 0.388 nan 8.270 nan 0.000 0.438 249 V N 3.601 123.591 119.914 0.126 0.000 2.394 249 V HA 0.385 4.504 4.120 -0.001 0.000 0.282 249 V C -0.038 176.157 176.094 0.169 0.000 1.031 249 V CA -0.702 61.673 62.300 0.126 0.000 0.881 249 V CB 0.868 32.742 31.823 0.085 0.000 0.982 249 V HN 0.715 nan 8.190 nan 0.000 0.451 250 I N 4.618 125.253 120.570 0.110 0.000 2.321 250 I HA 0.443 4.612 4.170 -0.001 0.000 0.291 250 I C 0.389 176.493 176.117 -0.022 0.000 0.998 250 I CA -0.145 61.114 61.300 -0.069 0.000 1.227 250 I CB 1.865 39.644 38.000 -0.369 0.000 1.368 250 I HN 0.738 nan 8.210 nan 0.000 0.466 251 T N 5.268 119.829 114.554 0.011 0.000 2.797 251 T HA 0.808 5.157 4.350 -0.001 0.000 0.279 251 T C -0.446 174.254 174.700 -0.000 0.000 0.991 251 T CA -0.690 61.428 62.100 0.030 0.000 0.979 251 T CB 1.596 70.504 68.868 0.066 0.000 0.943 251 T HN 0.494 nan 8.240 nan 0.000 0.444 252 I N -0.685 119.882 120.570 -0.005 0.000 2.828 252 I HA 0.916 5.086 4.170 -0.001 0.000 0.302 252 I C 0.380 176.502 176.117 0.008 0.000 1.101 252 I CA -1.216 60.069 61.300 -0.025 0.000 1.031 252 I CB 2.033 39.990 38.000 -0.072 0.000 1.231 252 I HN 0.740 nan 8.210 nan 0.000 0.427 253 G N 2.563 111.353 108.800 -0.017 0.000 2.477 253 G HA2 0.038 3.997 3.960 -0.001 0.000 0.197 253 G HA3 0.038 3.997 3.960 -0.001 0.000 0.197 253 G C 0.623 175.484 174.900 -0.065 0.000 1.860 253 G CA 0.428 45.540 45.100 0.021 0.000 0.714 253 G HN 0.716 nan 8.290 nan 0.000 0.782 254 N N 1.425 120.004 118.700 -0.202 0.000 2.520 254 N HA 0.004 4.744 4.740 -0.001 0.000 0.185 254 N C 1.402 176.434 175.510 -0.798 0.000 1.068 254 N CA 1.426 54.057 53.050 -0.698 0.000 0.911 254 N CB -0.235 37.928 38.487 -0.539 0.000 0.961 254 N HN 0.434 nan 8.380 nan 0.000 0.446 255 E N 0.607 120.574 120.200 -0.388 0.000 2.204 255 E HA -0.051 4.299 4.350 -0.001 0.000 0.195 255 E C 1.822 178.266 176.600 -0.260 0.000 0.990 255 E CA 0.789 57.010 56.400 -0.297 0.000 0.821 255 E CB -0.097 29.476 29.700 -0.211 0.000 0.750 255 E HN 0.454 nan 8.360 nan 0.000 0.477 256 R N -0.150 120.214 120.500 -0.226 0.000 2.091 256 R HA -0.138 4.202 4.340 -0.001 0.000 0.238 256 R C 1.932 178.099 176.300 -0.221 0.000 1.136 256 R CA 1.791 57.835 56.100 -0.093 0.000 0.959 256 R CB -0.367 30.019 30.300 0.144 0.000 0.856 256 R HN 0.397 nan 8.270 nan 0.000 0.437 257 F N -1.554 118.185 119.950 -0.353 0.000 2.717 257 F HA 0.361 4.888 4.527 -0.000 0.000 0.295 257 F C 1.866 177.651 175.800 -0.026 0.000 1.117 257 F CA -0.490 57.250 58.000 -0.433 0.000 1.361 257 F CB -0.135 38.453 39.000 -0.687 0.000 1.112 257 F HN -0.315 nan 8.300 nan 0.000 0.594 258 R N 0.306 120.712 120.500 -0.157 0.000 2.115 258 R HA -0.114 4.226 4.340 -0.001 0.000 0.230 258 R C 2.360 178.855 176.300 0.324 0.000 1.111 258 R CA 1.366 57.605 56.100 0.232 0.000 0.976 258 R CB -0.942 29.402 30.300 0.074 0.000 0.870 258 R HN 0.577 nan 8.270 nan 0.000 0.445 259 C N 1.435 120.840 119.300 0.174 0.000 2.442 259 C HA -0.005 4.454 4.460 -0.001 0.000 0.279 259 C C -0.695 174.334 174.990 0.064 0.000 1.237 259 C CA 0.647 59.827 59.018 0.269 0.000 1.722 259 C CB -0.983 26.816 27.740 0.098 0.000 2.056 259 C HN 0.247 nan 8.230 nan 0.000 0.469 260 P HA 0.012 nan 4.420 nan 0.000 0.236 260 P C 1.196 178.410 177.300 -0.144 0.000 1.177 260 P CA 1.108 64.017 63.100 -0.318 0.000 0.773 260 P CB -0.253 30.997 31.700 -0.749 0.000 0.878 261 E N 0.088 120.237 120.200 -0.086 0.000 2.209 261 E HA -0.156 4.194 4.350 -0.001 0.000 0.196 261 E C 1.533 177.889 176.600 -0.406 0.000 0.993 261 E CA 1.616 57.886 56.400 -0.216 0.000 0.819 261 E CB -1.405 28.078 29.700 -0.361 0.000 0.745 261 E HN 0.089 nan 8.360 nan 0.000 0.477 262 T N 0.922 115.254 114.554 -0.370 0.000 2.721 262 T HA -0.209 4.141 4.350 -0.001 0.000 0.268 262 T C 1.728 176.225 174.700 -0.338 0.000 1.038 262 T CA 1.545 63.388 62.100 -0.429 0.000 1.145 262 T CB -0.313 68.358 68.868 -0.329 0.000 0.858 262 T HN 0.196 nan 8.240 nan 0.000 0.459 263 L N -0.721 120.343 121.223 -0.264 0.000 2.131 263 L HA -0.043 4.297 4.340 -0.001 0.000 0.210 263 L C 2.102 178.698 176.870 -0.457 0.000 1.092 263 L CA 1.361 55.998 54.840 -0.339 0.000 0.759 263 L CB -0.494 41.338 42.059 -0.378 0.000 0.903 263 L HN 0.259 nan 8.230 nan 0.000 0.435 264 F N -0.988 118.805 119.950 -0.261 0.000 2.530 264 F HA 0.061 4.588 4.527 -0.000 0.000 0.292 264 F C 1.072 176.719 175.800 -0.256 0.000 1.109 264 F CA 0.254 58.115 58.000 -0.232 0.000 1.450 264 F CB 0.241 39.006 39.000 -0.391 0.000 1.114 264 F HN -0.005 nan 8.300 nan 0.000 0.560 265 Q N 0.507 120.106 119.800 -0.336 0.000 2.674 265 Q HA 0.206 4.546 4.340 -0.001 0.000 0.249 265 Q C -2.195 173.534 176.000 -0.452 0.000 1.011 265 Q CA -1.609 53.920 55.803 -0.456 0.000 0.734 265 Q CB 1.377 29.588 28.738 -0.878 0.000 1.201 265 Q HN 0.011 nan 8.270 nan 0.000 0.498 266 P HA -0.166 nan 4.420 nan 0.000 0.228 266 P C 1.254 178.483 177.300 -0.119 0.000 1.151 266 P CA 1.061 64.045 63.100 -0.194 0.000 0.770 266 P CB 0.277 31.890 31.700 -0.145 0.000 0.786 267 S N -1.746 113.915 115.700 -0.064 0.000 2.442 267 S HA -0.134 4.336 4.470 -0.001 0.000 0.236 267 S C 1.814 176.501 174.600 0.146 0.000 1.007 267 S CA 0.696 58.918 58.200 0.038 0.000 0.965 267 S CB -1.814 61.430 63.200 0.072 0.000 0.773 267 S HN 0.179 nan 8.310 nan 0.000 0.504 268 F N 1.907 121.748 119.950 -0.181 0.000 2.250 268 F HA 0.012 4.539 4.527 -0.001 0.000 0.301 268 F C 1.806 177.425 175.800 -0.301 0.000 1.077 268 F CA 0.813 58.671 58.000 -0.237 0.000 1.348 268 F CB -0.184 38.593 39.000 -0.373 0.000 1.040 268 F HN 0.361 nan 8.300 nan 0.000 0.509 269 I N -3.422 117.087 120.570 -0.101 0.000 3.856 269 I HA 0.539 4.709 4.170 -0.001 0.000 0.330 269 I C 1.029 177.116 176.117 -0.050 0.000 1.546 269 I CA 0.312 61.535 61.300 -0.127 0.000 1.132 269 I CB 0.398 38.273 38.000 -0.209 0.000 1.157 269 I HN 0.061 nan 8.210 nan 0.000 0.440 270 G N 1.566 110.353 108.800 -0.022 0.000 2.176 270 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.253 270 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.253 270 G C 0.114 174.999 174.900 -0.026 0.000 0.979 270 G CA 0.187 45.278 45.100 -0.014 0.000 0.641 270 G HN 0.429 nan 8.290 nan 0.000 0.530 271 M N 0.376 119.950 119.600 -0.043 0.000 2.249 271 M HA 0.371 4.850 4.480 -0.001 0.000 0.351 271 M C 0.765 177.040 176.300 -0.042 0.000 1.180 271 M CA -0.381 54.889 55.300 -0.050 0.000 1.127 271 M CB 0.946 33.502 32.600 -0.073 0.000 1.546 271 M HN -0.047 nan 8.290 nan 0.000 0.461 272 E N 0.622 120.800 120.200 -0.037 0.000 2.463 272 E HA 0.072 4.421 4.350 -0.001 0.000 0.193 272 E C 0.366 176.942 176.600 -0.039 0.000 1.041 272 E CA -0.018 56.364 56.400 -0.031 0.000 0.879 272 E CB -0.230 29.457 29.700 -0.022 0.000 0.997 272 E HN 0.649 nan 8.360 nan 0.000 0.478 273 S N 0.106 115.774 115.700 -0.054 0.000 2.632 273 S HA 0.572 5.042 4.470 -0.001 0.000 0.267 273 S C 0.595 175.152 174.600 -0.071 0.000 1.276 273 S CA -0.608 57.554 58.200 -0.064 0.000 0.998 273 S CB 1.665 64.819 63.200 -0.077 0.000 0.953 273 S HN 0.139 nan 8.310 nan 0.000 0.547 274 A N 1.237 124.012 122.820 -0.076 0.000 2.425 274 A HA 0.592 4.911 4.320 -0.001 0.000 0.242 274 A C 0.884 178.403 177.584 -0.108 0.000 1.077 274 A CA -0.100 51.882 52.037 -0.092 0.000 0.781 274 A CB -0.722 18.218 19.000 -0.100 0.000 1.020 274 A HN 1.263 nan 8.150 nan 0.000 0.494 275 G N -0.402 108.337 108.800 -0.101 0.000 2.562 275 G HA2 0.409 4.368 3.960 -0.001 0.000 0.275 275 G HA3 0.409 4.368 3.960 -0.001 0.000 0.275 275 G C 0.997 175.840 174.900 -0.096 0.000 1.196 275 G CA -0.073 44.998 45.100 -0.048 0.000 0.908 275 G HN 1.189 nan 8.290 nan 0.000 0.524 276 I N -1.642 118.828 120.570 -0.167 0.000 2.530 276 I HA -0.185 3.985 4.170 -0.001 0.000 0.257 276 I C 2.031 178.116 176.117 -0.053 0.000 1.179 276 I CA 1.926 63.114 61.300 -0.187 0.000 1.440 276 I CB -0.676 37.122 38.000 -0.337 0.000 1.087 276 I HN 0.755 nan 8.210 nan 0.000 0.440 277 H N 0.448 119.456 119.070 -0.104 0.000 2.436 277 H HA 0.113 4.668 4.556 -0.001 0.000 0.294 277 H C 1.800 177.174 175.328 0.078 0.000 1.048 277 H CA 0.838 56.921 56.048 0.060 0.000 1.353 277 H CB -0.326 29.554 29.762 0.197 0.000 1.414 277 H HN 0.400 nan 8.280 nan 0.000 0.536 278 E N 0.732 120.616 120.200 -0.526 0.000 2.112 278 E HA -0.104 4.245 4.350 -0.001 0.000 0.190 278 E C 2.247 178.803 176.600 -0.074 0.000 0.979 278 E CA 1.497 57.712 56.400 -0.309 0.000 0.814 278 E CB 0.124 29.580 29.700 -0.407 0.000 0.762 278 E HN 0.719 nan 8.360 nan 0.000 0.460 279 T N -1.494 113.003 114.554 -0.095 0.000 2.904 279 T HA -0.078 4.272 4.350 -0.001 0.000 0.267 279 T C 2.060 176.738 174.700 -0.037 0.000 1.059 279 T CA 1.366 63.427 62.100 -0.064 0.000 1.137 279 T CB -0.424 68.393 68.868 -0.084 0.000 0.879 279 T HN -0.064 nan 8.240 nan 0.000 0.467 280 T N 0.945 115.495 114.554 -0.006 0.000 2.674 280 T HA -0.051 4.298 4.350 -0.001 0.000 0.265 280 T C 1.475 176.194 174.700 0.032 0.000 1.039 280 T CA 1.507 63.616 62.100 0.015 0.000 1.150 280 T CB -0.648 68.257 68.868 0.062 0.000 0.864 280 T HN 0.518 nan 8.240 nan 0.000 0.427 281 Y N 2.915 123.197 120.300 -0.030 0.000 2.097 281 Y HA -0.191 4.359 4.550 -0.000 0.000 0.282 281 Y C 2.222 178.095 175.900 -0.046 0.000 1.152 281 Y CA 1.388 59.481 58.100 -0.011 0.000 1.136 281 Y CB -0.645 37.832 38.460 0.028 0.000 0.975 281 Y HN 0.101 nan 8.280 nan 0.000 0.498 282 N N -0.318 118.324 118.700 -0.096 0.000 2.205 282 N HA -0.199 4.540 4.740 -0.001 0.000 0.186 282 N C 2.163 177.556 175.510 -0.196 0.000 1.015 282 N CA 1.424 54.362 53.050 -0.186 0.000 0.862 282 N CB -0.707 37.740 38.487 -0.067 0.000 0.986 282 N HN 0.426 nan 8.380 nan 0.000 0.429 283 S N 0.495 116.104 115.700 -0.153 0.000 2.368 283 S HA 0.058 4.528 4.470 -0.001 0.000 0.224 283 S C 1.975 176.457 174.600 -0.197 0.000 1.029 283 S CA 0.478 58.587 58.200 -0.153 0.000 0.988 283 S CB -0.148 62.983 63.200 -0.114 0.000 0.838 283 S HN 0.216 nan 8.310 nan 0.000 0.462 284 I N 1.228 121.653 120.570 -0.242 0.000 2.226 284 I HA -0.124 4.045 4.170 -0.001 0.000 0.245 284 I C 2.166 178.106 176.117 -0.294 0.000 1.100 284 I CA 1.015 62.133 61.300 -0.304 0.000 1.374 284 I CB -0.244 37.471 38.000 -0.474 0.000 1.057 284 I HN 0.340 nan 8.210 nan 0.000 0.413 285 M N 0.123 119.500 119.600 -0.371 0.000 2.686 285 M HA -0.098 4.382 4.480 -0.001 0.000 0.246 285 M C 1.802 177.995 176.300 -0.179 0.000 1.096 285 M CA 1.073 56.185 55.300 -0.312 0.000 1.076 285 M CB -0.763 31.537 32.600 -0.499 0.000 1.504 285 M HN 0.041 nan 8.290 nan 0.000 0.524 286 K N -0.519 119.788 120.400 -0.155 0.000 2.379 286 K HA 0.081 4.401 4.320 -0.001 0.000 0.194 286 K C 0.251 176.862 176.600 0.017 0.000 1.031 286 K CA 0.270 56.517 56.287 -0.065 0.000 1.037 286 K CB 0.315 32.760 32.500 -0.092 0.000 0.824 286 K HN 0.233 nan 8.250 nan 0.000 0.516 287 C N 1.215 120.488 119.300 -0.046 0.000 2.403 287 C HA 0.219 4.678 4.460 -0.001 0.000 0.361 287 C C 0.121 175.102 174.990 -0.015 0.000 1.274 287 C CA -1.326 57.693 59.018 0.002 0.000 2.433 287 C CB 0.732 28.427 27.740 -0.074 0.000 2.323 287 C HN 0.472 nan 8.230 nan 0.000 0.614 288 D N 0.676 121.058 120.400 -0.030 0.000 2.531 288 D HA -0.058 4.582 4.640 -0.001 0.000 0.239 288 D C 0.927 177.190 176.300 -0.061 0.000 1.144 288 D CA 0.308 54.269 54.000 -0.065 0.000 0.869 288 D CB 0.353 41.079 40.800 -0.124 0.000 1.160 288 D HN 0.563 nan 8.370 nan 0.000 0.484 289 I N 3.404 123.950 120.570 -0.040 0.000 2.335 289 I HA -0.311 3.859 4.170 -0.001 0.000 0.251 289 I C 1.207 177.319 176.117 -0.009 0.000 1.129 289 I CA 1.262 62.552 61.300 -0.018 0.000 1.402 289 I CB 0.190 38.187 38.000 -0.006 0.000 1.069 289 I HN 0.359 nan 8.210 nan 0.000 0.424 290 D N 0.808 121.192 120.400 -0.027 0.000 2.182 290 D HA -0.180 4.460 4.640 -0.001 0.000 0.201 290 D C 1.917 178.214 176.300 -0.005 0.000 0.986 290 D CA 1.935 55.925 54.000 -0.016 0.000 0.847 290 D CB -0.245 40.534 40.800 -0.035 0.000 0.942 290 D HN 0.671 nan 8.370 nan 0.000 0.467 291 I N -2.371 118.171 120.570 -0.046 0.000 3.883 291 I HA 0.161 4.331 4.170 -0.001 0.000 0.326 291 I C 1.620 177.750 176.117 0.023 0.000 1.283 291 I CA -0.135 61.163 61.300 -0.002 0.000 1.161 291 I CB 0.206 38.150 38.000 -0.093 0.000 1.012 291 I HN -0.261 nan 8.210 nan 0.000 0.421 292 R N 2.093 122.596 120.500 0.004 0.000 2.105 292 R HA -0.105 4.234 4.340 -0.001 0.000 0.239 292 R C 1.831 178.189 176.300 0.096 0.000 1.135 292 R CA 1.361 57.447 56.100 -0.023 0.000 0.967 292 R CB -0.510 29.785 30.300 -0.009 0.000 0.861 292 R HN 0.490 nan 8.270 nan 0.000 0.442 293 K N 0.479 120.989 120.400 0.183 0.000 2.097 293 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 293 K C 1.572 178.288 176.600 0.192 0.000 1.049 293 K CA 1.268 57.703 56.287 0.246 0.000 0.933 293 K CB -0.009 32.586 32.500 0.159 0.000 0.717 293 K HN 0.119 nan 8.250 nan 0.000 0.442 294 D N 1.049 121.531 120.400 0.137 0.000 2.117 294 D HA -0.105 4.535 4.640 -0.001 0.000 0.198 294 D C 1.951 178.312 176.300 0.101 0.000 0.982 294 D CA 0.921 54.994 54.000 0.121 0.000 0.828 294 D CB -0.089 40.795 40.800 0.140 0.000 0.967 294 D HN 0.113 nan 8.370 nan 0.000 0.464 295 L N -0.218 121.039 121.223 0.057 0.000 2.017 295 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 295 L C 2.472 179.356 176.870 0.024 0.000 1.073 295 L CA 1.020 55.855 54.840 -0.009 0.000 0.745 295 L CB -0.578 41.408 42.059 -0.121 0.000 0.894 295 L HN 0.045 nan 8.230 nan 0.000 0.432 296 Y N 0.153 120.486 120.300 0.056 0.000 2.207 296 Y HA -0.235 4.315 4.550 -0.000 0.000 0.287 296 Y C 2.494 178.426 175.900 0.053 0.000 1.156 296 Y CA 1.164 59.300 58.100 0.060 0.000 1.182 296 Y CB -0.578 37.919 38.460 0.063 0.000 0.979 296 Y HN 0.145 nan 8.280 nan 0.000 0.521 297 A N -1.016 121.933 122.820 0.215 0.000 2.251 297 A HA 0.078 4.397 4.320 -0.001 0.000 0.209 297 A C 0.762 178.405 177.584 0.098 0.000 1.187 297 A CA 0.280 52.397 52.037 0.134 0.000 0.823 297 A CB -0.220 18.845 19.000 0.109 0.000 0.846 297 A HN 0.368 nan 8.150 nan 0.000 0.486 298 N N 1.203 119.959 118.700 0.092 0.000 2.642 298 N HA 0.078 4.818 4.740 -0.001 0.000 0.308 298 N C -1.326 174.215 175.510 0.052 0.000 1.914 298 N CA -0.169 52.919 53.050 0.063 0.000 0.893 298 N CB 0.380 38.898 38.487 0.051 0.000 1.322 298 N HN 0.318 nan 8.380 nan 0.000 0.490 299 N N 1.222 119.961 118.700 0.065 0.000 2.402 299 N HA 0.139 4.878 4.740 -0.001 0.000 0.252 299 N C -0.548 174.990 175.510 0.046 0.000 1.118 299 N CA 0.168 53.252 53.050 0.056 0.000 0.945 299 N CB 1.747 40.284 38.487 0.083 0.000 1.147 299 N HN -0.041 nan 8.380 nan 0.000 0.495 300 V N 4.483 124.414 119.914 0.029 0.000 2.370 300 V HA 0.340 4.460 4.120 -0.001 0.000 0.283 300 V C 0.456 176.561 176.094 0.020 0.000 1.023 300 V CA -0.516 61.798 62.300 0.024 0.000 0.857 300 V CB 1.534 33.365 31.823 0.013 0.000 0.985 300 V HN 0.551 nan 8.190 nan 0.000 0.443 301 M N 4.335 123.951 119.600 0.026 0.000 2.314 301 M HA 0.606 5.086 4.480 -0.001 0.000 0.342 301 M C 0.046 176.352 176.300 0.010 0.000 1.171 301 M CA 0.080 55.393 55.300 0.022 0.000 1.098 301 M CB 1.823 34.444 32.600 0.035 0.000 1.559 301 M HN 0.796 nan 8.290 nan 0.000 0.459 302 S N 1.246 116.948 115.700 0.002 0.000 2.570 302 S HA 0.941 5.411 4.470 -0.001 0.000 0.270 302 S C -0.597 173.993 174.600 -0.017 0.000 1.149 302 S CA -0.104 58.091 58.200 -0.009 0.000 0.837 302 S CB 2.010 65.208 63.200 -0.004 0.000 1.124 302 S HN 1.400 nan 8.310 nan 0.000 0.465 303 G N 0.074 108.851 108.800 -0.038 0.000 2.674 303 G HA2 0.374 4.334 3.960 -0.001 0.000 0.686 303 G HA3 0.374 4.334 3.960 -0.001 0.000 0.686 303 G C 0.653 175.502 174.900 -0.085 0.000 1.195 303 G CA -0.093 44.978 45.100 -0.048 0.000 0.776 303 G HN 1.801 nan 8.290 nan 0.000 0.654 304 G N -0.616 108.118 108.800 -0.109 0.000 2.432 304 G HA2 0.045 4.005 3.960 -0.001 0.000 0.219 304 G HA3 0.045 4.005 3.960 -0.001 0.000 0.219 304 G C 1.634 176.437 174.900 -0.163 0.000 1.135 304 G CA 2.174 47.184 45.100 -0.150 0.000 0.767 304 G HN 1.314 nan 8.290 nan 0.000 0.550 305 T N 0.679 115.175 114.554 -0.098 0.000 3.160 305 T HA 0.027 4.377 4.350 -0.001 0.000 0.257 305 T C 2.283 177.001 174.700 0.031 0.000 1.147 305 T CA 1.402 63.470 62.100 -0.054 0.000 1.064 305 T CB -0.151 68.743 68.868 0.044 0.000 0.949 305 T HN 0.534 nan 8.240 nan 0.000 0.526 306 T N -1.253 113.295 114.554 -0.010 0.000 3.105 306 T HA 0.233 4.583 4.350 -0.001 0.000 0.253 306 T C 1.654 176.368 174.700 0.023 0.000 1.047 306 T CA -0.255 61.874 62.100 0.048 0.000 0.944 306 T CB -0.175 68.709 68.868 0.027 0.000 1.016 306 T HN 0.065 nan 8.240 nan 0.000 0.544 307 M N 0.556 120.103 119.600 -0.089 0.000 2.506 307 M HA 0.251 4.731 4.480 -0.001 0.000 0.260 307 M C -0.252 176.011 176.300 -0.062 0.000 1.104 307 M CA -0.017 55.216 55.300 -0.111 0.000 1.112 307 M CB -0.970 31.516 32.600 -0.190 0.000 1.401 307 M HN 0.299 nan 8.290 nan 0.000 0.473 308 Y N 1.516 121.853 120.300 0.061 0.000 2.712 308 Y HA 0.028 4.577 4.550 -0.001 0.000 0.333 308 Y C -1.712 174.256 175.900 0.114 0.000 1.225 308 Y CA -1.541 56.619 58.100 0.100 0.000 1.499 308 Y CB -0.862 37.672 38.460 0.123 0.000 1.288 308 Y HN 0.081 nan 8.280 nan 0.000 0.575 309 P HA 0.125 nan 4.420 nan 0.000 0.268 309 P C 0.741 178.185 177.300 0.240 0.000 1.205 309 P CA 1.347 64.567 63.100 0.199 0.000 0.771 309 P CB 0.812 32.604 31.700 0.155 0.000 0.858 310 G N 2.413 111.308 108.800 0.159 0.000 2.253 310 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.251 310 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.251 310 G C 0.981 175.961 174.900 0.132 0.000 0.998 310 G CA 0.310 45.495 45.100 0.141 0.000 0.621 310 G HN 0.554 nan 8.290 nan 0.000 0.524 311 I N 1.128 121.812 120.570 0.190 0.000 2.252 311 I HA 0.106 4.275 4.170 -0.001 0.000 0.245 311 I C 2.958 179.190 176.117 0.192 0.000 1.102 311 I CA 2.226 63.663 61.300 0.229 0.000 1.385 311 I CB -0.245 37.930 38.000 0.291 0.000 1.064 311 I HN 0.370 nan 8.210 nan 0.000 0.414 312 A N 0.310 123.214 122.820 0.139 0.000 1.902 312 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 312 A C 1.936 179.572 177.584 0.087 0.000 1.181 312 A CA 2.098 54.201 52.037 0.110 0.000 0.623 312 A CB -0.722 18.327 19.000 0.083 0.000 0.818 312 A HN 0.468 nan 8.150 nan 0.000 0.443 313 D N -0.729 119.709 120.400 0.062 0.000 2.117 313 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 313 D C 2.109 178.413 176.300 0.008 0.000 0.987 313 D CA 1.540 55.559 54.000 0.031 0.000 0.829 313 D CB -0.300 40.509 40.800 0.015 0.000 0.961 313 D HN 0.362 nan 8.370 nan 0.000 0.460 314 R N 0.443 120.934 120.500 -0.015 0.000 2.081 314 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 314 R C 2.001 178.283 176.300 -0.030 0.000 1.131 314 R CA 0.971 56.991 56.100 -0.133 0.000 0.960 314 R CB -0.727 29.371 30.300 -0.336 0.000 0.856 314 R HN 0.012 nan 8.270 nan 0.000 0.436 315 M N 0.673 120.359 119.600 0.144 0.000 2.082 315 M HA -0.178 4.301 4.480 -0.001 0.000 0.258 315 M C 2.021 178.407 176.300 0.143 0.000 1.069 315 M CA 1.822 57.256 55.300 0.223 0.000 1.102 315 M CB -0.851 31.872 32.600 0.205 0.000 1.336 315 M HN 0.258 nan 8.290 nan 0.000 0.404 316 Q N 0.140 119.996 119.800 0.093 0.000 2.061 316 Q HA -0.247 4.092 4.340 -0.001 0.000 0.204 316 Q C 2.174 178.201 176.000 0.045 0.000 0.984 316 Q CA 2.243 58.088 55.803 0.070 0.000 0.846 316 Q CB -0.428 28.339 28.738 0.049 0.000 0.902 316 Q HN 0.689 nan 8.270 nan 0.000 0.421 317 K N -0.054 120.355 120.400 0.015 0.000 2.057 317 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 317 K C 1.750 178.347 176.600 -0.004 0.000 1.049 317 K CA 1.332 57.612 56.287 -0.012 0.000 0.931 317 K CB 0.074 32.545 32.500 -0.048 0.000 0.714 317 K HN 0.054 nan 8.250 nan 0.000 0.440 318 E N 0.766 120.974 120.200 0.014 0.000 2.106 318 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 318 E C 2.113 178.778 176.600 0.110 0.000 0.984 318 E CA 1.037 57.475 56.400 0.064 0.000 0.806 318 E CB -0.086 29.677 29.700 0.106 0.000 0.750 318 E HN 0.460 nan 8.360 nan 0.000 0.458 319 I N 0.911 121.558 120.570 0.128 0.000 2.353 319 I HA -0.184 3.985 4.170 -0.001 0.000 0.248 319 I C 2.190 178.340 176.117 0.055 0.000 1.119 319 I CA 0.997 62.380 61.300 0.138 0.000 1.417 319 I CB -0.270 37.856 38.000 0.211 0.000 1.078 319 I HN 0.030 nan 8.210 nan 0.000 0.421 320 T N 0.887 115.455 114.554 0.023 0.000 2.803 320 T HA -0.154 4.196 4.350 -0.001 0.000 0.269 320 T C 1.942 176.613 174.700 -0.048 0.000 1.052 320 T CA 1.410 63.492 62.100 -0.029 0.000 1.136 320 T CB -0.218 68.636 68.868 -0.024 0.000 0.864 320 T HN 0.473 nan 8.240 nan 0.000 0.467 321 A N 0.515 123.312 122.820 -0.038 0.000 2.066 321 A HA 0.188 4.508 4.320 -0.001 0.000 0.218 321 A C 2.142 179.665 177.584 -0.102 0.000 1.157 321 A CA 0.816 52.821 52.037 -0.054 0.000 0.670 321 A CB -0.455 18.523 19.000 -0.036 0.000 0.804 321 A HN 0.484 nan 8.150 nan 0.000 0.453 322 L N -1.170 119.958 121.223 -0.158 0.000 2.298 322 L HA 0.209 4.549 4.340 -0.001 0.000 0.209 322 L C 1.519 178.230 176.870 -0.265 0.000 1.084 322 L CA 0.268 54.886 54.840 -0.371 0.000 0.816 322 L CB -0.250 41.364 42.059 -0.742 0.000 0.967 322 L HN 0.351 nan 8.230 nan 0.000 0.460 323 A N 0.437 123.198 122.820 -0.099 0.000 2.304 323 A HA 0.502 4.821 4.320 -0.001 0.000 0.271 323 A C -2.157 175.380 177.584 -0.078 0.000 1.091 323 A CA -1.212 50.800 52.037 -0.040 0.000 0.812 323 A CB -0.322 18.490 19.000 -0.314 0.000 1.056 323 A HN -0.083 nan 8.150 nan 0.000 0.489 324 P HA 0.086 nan 4.420 nan 0.000 0.271 324 P C 0.691 177.945 177.300 -0.076 0.000 1.244 324 P CA -0.106 62.971 63.100 -0.039 0.000 0.793 324 P CB 0.717 32.411 31.700 -0.010 0.000 0.984 325 S N -0.629 115.042 115.700 -0.048 0.000 2.515 325 S HA -0.063 4.407 4.470 -0.001 0.000 0.231 325 S C 1.455 176.025 174.600 -0.049 0.000 0.987 325 S CA 1.418 59.589 58.200 -0.048 0.000 0.936 325 S CB -0.791 62.391 63.200 -0.029 0.000 0.766 325 S HN 0.719 nan 8.310 nan 0.000 0.528 326 T N -1.492 113.033 114.554 -0.048 0.000 3.086 326 T HA 0.326 4.676 4.350 -0.001 0.000 0.250 326 T C 0.366 175.032 174.700 -0.057 0.000 1.074 326 T CA -0.248 61.829 62.100 -0.038 0.000 0.988 326 T CB -0.185 68.672 68.868 -0.017 0.000 0.988 326 T HN 0.129 nan 8.240 nan 0.000 0.530 327 M N 2.873 122.405 119.600 -0.113 0.000 2.162 327 M HA 0.477 4.957 4.480 -0.001 0.000 0.356 327 M C -0.244 175.968 176.300 -0.148 0.000 1.303 327 M CA -1.129 54.060 55.300 -0.184 0.000 1.116 327 M CB 0.914 33.243 32.600 -0.451 0.000 1.632 327 M HN -0.050 nan 8.290 nan 0.000 0.469 328 K N 5.774 126.130 120.400 -0.073 0.000 2.284 328 K HA 0.361 4.681 4.320 -0.001 0.000 0.287 328 K C -1.391 175.209 176.600 0.000 0.000 1.081 328 K CA -0.127 56.145 56.287 -0.025 0.000 0.910 328 K CB -0.100 32.408 32.500 0.013 0.000 1.088 328 K HN 0.575 nan 8.250 nan 0.000 0.478 329 I N 3.800 124.365 120.570 -0.008 0.000 2.353 329 I HA 0.384 4.554 4.170 -0.001 0.000 0.293 329 I C -0.143 176.016 176.117 0.071 0.000 0.992 329 I CA -0.559 60.773 61.300 0.054 0.000 1.268 329 I CB 1.087 39.107 38.000 0.033 0.000 1.387 329 I HN 0.565 nan 8.210 nan 0.000 0.478 330 K N 5.951 126.411 120.400 0.100 0.000 2.565 330 K HA 0.564 4.884 4.320 -0.001 0.000 0.249 330 K C -1.398 175.252 176.600 0.083 0.000 0.958 330 K CA -0.499 55.835 56.287 0.078 0.000 0.806 330 K CB 1.824 34.366 32.500 0.070 0.000 1.194 330 K HN 0.363 nan 8.250 nan 0.000 0.434 331 I N 5.312 125.925 120.570 0.071 0.000 2.354 331 I HA 0.347 4.517 4.170 -0.001 0.000 0.292 331 I C -0.359 175.792 176.117 0.057 0.000 0.989 331 I CA -0.879 60.463 61.300 0.071 0.000 1.188 331 I CB 1.124 39.170 38.000 0.077 0.000 1.342 331 I HN 0.510 nan 8.210 nan 0.000 0.457 332 I N 5.365 125.966 120.570 0.051 0.000 2.362 332 I HA 0.484 4.654 4.170 -0.001 0.000 0.289 332 I C 0.373 176.514 176.117 0.039 0.000 0.994 332 I CA -0.144 61.181 61.300 0.042 0.000 1.158 332 I CB 1.828 39.850 38.000 0.038 0.000 1.315 332 I HN 0.664 nan 8.210 nan 0.000 0.451 333 A N 7.805 130.648 122.820 0.037 0.000 2.664 333 A HA 0.744 5.064 4.320 -0.001 0.000 0.338 333 A C -2.523 175.077 177.584 0.026 0.000 1.280 333 A CA -1.360 50.697 52.037 0.033 0.000 0.809 333 A CB -0.402 18.622 19.000 0.040 0.000 1.114 333 A HN 0.437 nan 8.150 nan 0.000 0.479 334 P HA 0.111 nan 4.420 nan 0.000 0.265 334 P C -1.679 175.632 177.300 0.017 0.000 1.193 334 P CA -0.939 62.176 63.100 0.024 0.000 0.765 334 P CB 0.670 32.388 31.700 0.029 0.000 0.823 335 P HA -0.191 nan 4.420 nan 0.000 0.219 335 P C 0.633 177.938 177.300 0.008 0.000 1.146 335 P CA 1.630 64.740 63.100 0.016 0.000 0.808 335 P CB 0.162 31.877 31.700 0.025 0.000 0.779 336 E N 0.912 121.126 120.200 0.023 0.000 2.609 336 E HA 0.022 4.371 4.350 -0.001 0.000 0.208 336 E C 1.252 177.844 176.600 -0.013 0.000 1.013 336 E CA -0.386 56.030 56.400 0.026 0.000 1.093 336 E CB -0.652 29.114 29.700 0.111 0.000 1.129 336 E HN 0.312 nan 8.360 nan 0.000 0.450 337 R N 1.585 122.061 120.500 -0.041 0.000 2.341 337 R HA -0.077 4.262 4.340 -0.001 0.000 0.213 337 R C 1.587 177.819 176.300 -0.114 0.000 1.082 337 R CA 1.174 57.247 56.100 -0.044 0.000 1.017 337 R CB -0.557 29.727 30.300 -0.027 0.000 0.860 337 R HN 0.148 nan 8.270 nan 0.000 0.473 338 K N -0.594 119.641 120.400 -0.274 0.000 2.426 338 K HA -0.040 4.280 4.320 -0.001 0.000 0.193 338 K C 0.015 176.333 176.600 -0.470 0.000 1.028 338 K CA 0.486 56.521 56.287 -0.420 0.000 1.047 338 K CB 0.237 32.395 32.500 -0.570 0.000 0.821 338 K HN 0.235 nan 8.250 nan 0.000 0.513 339 Y N 0.498 120.823 120.300 0.042 0.000 2.588 339 Y HA 0.326 4.876 4.550 -0.001 0.000 0.247 339 Y C 1.767 177.754 175.900 0.143 0.000 1.157 339 Y CA -1.036 57.116 58.100 0.088 0.000 1.215 339 Y CB 0.705 39.201 38.460 0.061 0.000 1.245 339 Y HN -0.012 nan 8.280 nan 0.000 0.534 340 S N 0.057 115.862 115.700 0.176 0.000 2.359 340 S HA -0.192 4.278 4.470 -0.001 0.000 0.223 340 S C 2.209 176.886 174.600 0.127 0.000 1.039 340 S CA 1.957 60.236 58.200 0.131 0.000 1.042 340 S CB -0.437 62.798 63.200 0.059 0.000 0.915 340 S HN 0.260 nan 8.310 nan 0.000 0.439 341 V N -0.050 119.934 119.914 0.117 0.000 2.255 341 V HA -0.228 3.892 4.120 -0.001 0.000 0.247 341 V C 1.828 177.983 176.094 0.102 0.000 1.051 341 V CA 2.116 64.465 62.300 0.082 0.000 1.018 341 V CB -0.789 31.081 31.823 0.079 0.000 0.641 341 V HN 0.713 nan 8.190 nan 0.000 0.445 342 W N 0.442 121.772 121.300 0.050 0.000 2.335 342 W HA -0.216 4.443 4.660 -0.001 0.000 0.311 342 W C 2.302 178.836 176.519 0.025 0.000 1.213 342 W CA 2.117 59.483 57.345 0.034 0.000 1.274 342 W CB -0.265 29.218 29.460 0.038 0.000 1.148 342 W HN 0.177 nan 8.180 nan 0.000 0.498 343 I N 0.463 121.220 120.570 0.310 0.000 2.163 343 I HA -0.272 3.897 4.170 -0.001 0.000 0.243 343 I C 2.650 178.725 176.117 -0.070 0.000 1.085 343 I CA 1.666 63.057 61.300 0.152 0.000 1.347 343 I CB -1.391 36.756 38.000 0.244 0.000 1.044 343 I HN 0.202 nan 8.210 nan 0.000 0.408 344 G N 0.441 109.225 108.800 -0.027 0.000 2.442 344 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.219 344 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.219 344 G C 1.678 176.490 174.900 -0.146 0.000 1.141 344 G CA 0.929 46.007 45.100 -0.037 0.000 0.763 344 G HN 0.524 nan 8.290 nan 0.000 0.554 345 G N 0.061 108.708 108.800 -0.255 0.000 2.403 345 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.216 345 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.216 345 G C 2.039 176.634 174.900 -0.508 0.000 1.154 345 G CA 1.419 46.295 45.100 -0.374 0.000 0.784 345 G HN 0.495 nan 8.290 nan 0.000 0.538 346 S N 0.102 115.410 115.700 -0.654 0.000 2.368 346 S HA -0.034 4.435 4.470 -0.001 0.000 0.224 346 S C 2.394 176.805 174.600 -0.315 0.000 1.029 346 S CA 0.912 58.760 58.200 -0.587 0.000 0.988 346 S CB -0.257 62.522 63.200 -0.700 0.000 0.838 346 S HN 0.368 nan 8.310 nan 0.000 0.462 347 I N 1.048 121.470 120.570 -0.248 0.000 2.142 347 I HA -0.155 4.014 4.170 -0.001 0.000 0.240 347 I C 2.397 178.363 176.117 -0.252 0.000 1.078 347 I CA 1.068 62.260 61.300 -0.180 0.000 1.343 347 I CB -0.467 37.460 38.000 -0.121 0.000 1.046 347 I HN 0.336 nan 8.210 nan 0.000 0.405 348 L N 1.524 122.545 121.223 -0.336 0.000 2.012 348 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 348 L C 2.441 178.802 176.870 -0.847 0.000 1.073 348 L CA 2.284 56.816 54.840 -0.515 0.000 0.748 348 L CB -0.779 40.963 42.059 -0.530 0.000 0.891 348 L HN 0.203 nan 8.230 nan 0.000 0.431 349 A N -2.057 120.273 122.820 -0.818 0.000 2.168 349 A HA -0.050 4.270 4.320 -0.001 0.000 0.215 349 A C 2.217 179.693 177.584 -0.179 0.000 1.152 349 A CA 1.438 53.046 52.037 -0.716 0.000 0.716 349 A CB -0.533 18.268 19.000 -0.332 0.000 0.794 349 A HN 0.541 nan 8.150 nan 0.000 0.465 350 S N -0.457 115.145 115.700 -0.163 0.000 2.524 350 S HA 0.258 4.728 4.470 -0.001 0.000 0.216 350 S C 0.558 175.155 174.600 -0.005 0.000 0.987 350 S CA -0.373 57.809 58.200 -0.031 0.000 0.909 350 S CB -0.195 62.981 63.200 -0.040 0.000 0.781 350 S HN 0.488 nan 8.310 nan 0.000 0.521 351 L N 2.713 123.909 121.223 -0.045 0.000 2.490 351 L HA 0.061 4.401 4.340 -0.001 0.000 0.274 351 L C 1.821 178.728 176.870 0.062 0.000 1.201 351 L CA -0.342 54.494 54.840 -0.006 0.000 0.869 351 L CB 0.349 42.386 42.059 -0.038 0.000 1.123 351 L HN 0.292 nan 8.230 nan 0.000 0.484 352 S N 0.244 115.967 115.700 0.037 0.000 2.383 352 S HA -0.206 4.264 4.470 -0.001 0.000 0.229 352 S C 1.625 176.256 174.600 0.052 0.000 1.030 352 S CA 1.561 59.790 58.200 0.047 0.000 1.002 352 S CB -0.727 62.487 63.200 0.023 0.000 0.829 352 S HN 0.873 nan 8.310 nan 0.000 0.467 353 T N -2.171 112.402 114.554 0.033 0.000 3.118 353 T HA 0.163 4.513 4.350 -0.001 0.000 0.260 353 T C 1.191 175.887 174.700 -0.006 0.000 1.139 353 T CA 0.246 62.351 62.100 0.010 0.000 1.085 353 T CB -0.646 68.215 68.868 -0.011 0.000 0.934 353 T HN 0.336 nan 8.240 nan 0.000 0.518 354 F N 1.702 121.574 119.950 -0.129 0.000 2.558 354 F HA 0.168 4.695 4.527 -0.001 0.000 0.298 354 F C 2.487 178.179 175.800 -0.180 0.000 1.119 354 F CA 0.161 58.004 58.000 -0.261 0.000 1.451 354 F CB -0.270 38.518 39.000 -0.354 0.000 1.091 354 F HN 0.034 nan 8.300 nan 0.000 0.563 355 Q N 0.783 120.630 119.800 0.079 0.000 2.173 355 Q HA -0.272 4.067 4.340 -0.001 0.000 0.208 355 Q C 1.752 177.838 176.000 0.143 0.000 0.989 355 Q CA 2.241 58.180 55.803 0.227 0.000 0.872 355 Q CB -0.248 28.581 28.738 0.153 0.000 0.909 355 Q HN 0.586 nan 8.270 nan 0.000 0.420 356 Q N -1.406 118.361 119.800 -0.054 0.000 2.398 356 Q HA 0.106 4.446 4.340 -0.001 0.000 0.204 356 Q C 1.899 177.795 176.000 -0.174 0.000 0.932 356 Q CA 0.449 56.217 55.803 -0.059 0.000 0.916 356 Q CB 0.082 28.790 28.738 -0.050 0.000 1.024 356 Q HN 0.327 nan 8.270 nan 0.000 0.504 357 M N -0.608 118.687 119.600 -0.508 0.000 2.394 357 M HA -0.017 4.462 4.480 -0.001 0.000 0.264 357 M C -0.054 175.944 176.300 -0.504 0.000 1.073 357 M CA 0.482 55.390 55.300 -0.655 0.000 1.111 357 M CB -0.449 31.378 32.600 -1.289 0.000 1.401 357 M HN 0.167 nan 8.290 nan 0.000 0.448 358 W N 1.887 122.954 121.300 -0.388 0.000 2.209 358 W HA 0.123 4.783 4.660 -0.001 0.000 0.344 358 W C 0.169 176.722 176.519 0.056 0.000 1.285 358 W CA -0.288 57.010 57.345 -0.078 0.000 1.267 358 W CB 0.175 29.617 29.460 -0.030 0.000 1.167 358 W HN 0.009 nan 8.180 nan 0.000 0.574 359 I N 3.543 124.381 120.570 0.447 0.000 2.312 359 I HA 0.133 4.302 4.170 -0.001 0.000 0.290 359 I C 0.751 177.123 176.117 0.426 0.000 1.008 359 I CA -0.612 60.898 61.300 0.349 0.000 1.226 359 I CB 0.569 38.767 38.000 0.330 0.000 1.371 359 I HN 0.367 nan 8.210 nan 0.000 0.468 360 T N 1.790 116.503 114.554 0.266 0.000 2.874 360 T HA 0.218 4.568 4.350 -0.001 0.000 0.281 360 T C 0.993 175.708 174.700 0.026 0.000 0.994 360 T CA -0.705 61.516 62.100 0.202 0.000 1.015 360 T CB 1.906 70.836 68.868 0.103 0.000 1.028 360 T HN 0.541 nan 8.240 nan 0.000 0.523 361 K N 0.667 121.076 120.400 0.016 0.000 2.074 361 K HA -0.181 4.138 4.320 -0.001 0.000 0.209 361 K C 2.295 178.781 176.600 -0.190 0.000 1.048 361 K CA 1.739 57.876 56.287 -0.251 0.000 0.926 361 K CB -0.457 32.052 32.500 0.015 0.000 0.713 361 K HN 0.585 nan 8.250 nan 0.000 0.444 362 Q N 0.929 120.685 119.800 -0.074 0.000 1.956 362 Q HA -0.205 4.135 4.340 -0.001 0.000 0.208 362 Q C 2.079 178.039 176.000 -0.067 0.000 0.998 362 Q CA 2.230 58.001 55.803 -0.054 0.000 0.855 362 Q CB -0.739 27.986 28.738 -0.022 0.000 0.928 362 Q HN 0.556 nan 8.270 nan 0.000 0.418 363 E N -0.326 119.852 120.200 -0.037 0.000 2.171 363 E HA -0.234 4.116 4.350 -0.001 0.000 0.197 363 E C 1.874 178.446 176.600 -0.046 0.000 0.997 363 E CA 1.289 57.676 56.400 -0.021 0.000 0.810 363 E CB -0.343 29.375 29.700 0.030 0.000 0.738 363 E HN 0.348 nan 8.360 nan 0.000 0.467 364 Y N 2.170 122.303 120.300 -0.278 0.000 2.163 364 Y HA -0.187 4.362 4.550 -0.001 0.000 0.288 364 Y C 1.679 177.432 175.900 -0.245 0.000 1.136 364 Y CA 1.667 59.552 58.100 -0.358 0.000 1.147 364 Y CB -0.150 37.761 38.460 -0.917 0.000 0.987 364 Y HN -0.099 nan 8.280 nan 0.000 0.509 365 D N 0.175 120.404 120.400 -0.285 0.000 2.271 365 D HA -0.173 4.467 4.640 -0.001 0.000 0.207 365 D C 1.807 177.967 176.300 -0.233 0.000 0.983 365 D CA 1.623 55.457 54.000 -0.275 0.000 0.878 365 D CB -0.034 40.687 40.800 -0.132 0.000 0.920 365 D HN 0.682 nan 8.370 nan 0.000 0.479 366 E N 0.052 120.142 120.200 -0.184 0.000 2.110 366 E HA 0.143 4.493 4.350 -0.001 0.000 0.193 366 E C 1.986 178.506 176.600 -0.134 0.000 0.950 366 E CA 0.491 56.813 56.400 -0.130 0.000 0.840 366 E CB -0.176 29.476 29.700 -0.080 0.000 0.809 366 E HN 0.151 nan 8.360 nan 0.000 0.465 367 A N 1.525 124.269 122.820 -0.127 0.000 1.975 367 A HA 0.364 4.684 4.320 -0.001 0.000 0.215 367 A C 1.299 178.804 177.584 -0.132 0.000 1.170 367 A CA 1.325 53.306 52.037 -0.093 0.000 0.656 367 A CB -0.227 18.751 19.000 -0.037 0.000 0.821 367 A HN 0.401 nan 8.150 nan 0.000 0.449 368 G N -1.826 106.815 108.800 -0.265 0.000 2.526 368 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.250 368 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.250 368 G C -2.271 172.580 174.900 -0.082 0.000 1.289 368 G CA -0.247 44.651 45.100 -0.337 0.000 0.947 368 G HN -0.004 nan 8.290 nan 0.000 0.517 369 P HA 0.085 nan 4.420 nan 0.000 0.230 369 P C 1.793 179.149 177.300 0.093 0.000 1.158 369 P CA 1.663 64.927 63.100 0.273 0.000 0.769 369 P CB 0.198 32.042 31.700 0.241 0.000 0.807 370 S N 0.045 115.792 115.700 0.078 0.000 2.507 370 S HA -0.070 4.400 4.470 -0.001 0.000 0.235 370 S C 1.516 176.150 174.600 0.057 0.000 0.988 370 S CA 0.372 58.639 58.200 0.112 0.000 0.944 370 S CB -1.113 62.188 63.200 0.167 0.000 0.762 370 S HN 0.183 nan 8.310 nan 0.000 0.526 371 I N 0.269 120.865 120.570 0.045 0.000 3.444 371 I HA 0.102 4.272 4.170 -0.001 0.000 0.287 371 I C 1.489 177.607 176.117 0.002 0.000 1.302 371 I CA 0.345 61.674 61.300 0.048 0.000 1.368 371 I CB -0.513 37.533 38.000 0.076 0.000 1.048 371 I HN 0.233 nan 8.210 nan 0.000 0.487 372 V N -2.359 117.481 119.914 -0.124 0.000 3.649 372 V HA 0.185 4.305 4.120 -0.001 0.000 0.275 372 V C 0.957 176.914 176.094 -0.229 0.000 1.281 372 V CA 0.126 62.319 62.300 -0.177 0.000 1.143 372 V CB -1.344 30.361 31.823 -0.196 0.000 0.892 372 V HN 0.317 nan 8.190 nan 0.000 0.441 373 H N 1.850 120.933 119.070 0.022 0.000 2.562 373 H HA 0.703 5.258 4.556 -0.001 0.000 0.352 373 H C 1.025 176.359 175.328 0.009 0.000 1.125 373 H CA 0.475 56.531 56.048 0.014 0.000 1.379 373 H CB 1.055 30.831 29.762 0.023 0.000 1.464 373 H HN 0.603 nan 8.280 nan 0.000 0.563 374 R N 0.000 120.596 120.500 0.161 0.000 2.786 374 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 374 R CA 0.000 56.158 56.100 0.097 0.000 0.921 374 R CB 0.000 30.356 30.300 0.093 0.000 0.687 374 R HN 0.000 nan 8.270 nan 0.000 0.535