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_B DATA FIRST_RESID 7 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRXXXXX XXXGQKDSYV 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 AGPSIVHRK 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 0.000 174.704 174.700 0.007 0.000 1.109 7 T CA 0.000 62.050 62.100 -0.083 0.000 1.349 7 T CB 0.000 68.756 68.868 -0.187 0.000 0.612 8 T N 0.086 114.715 114.554 0.125 0.000 2.879 8 T HA 0.719 5.446 4.350 0.628 0.000 0.290 8 T C 0.096 174.978 174.700 0.303 0.000 0.993 8 T CA 0.114 62.335 62.100 0.201 0.000 0.975 8 T CB 0.773 69.756 68.868 0.191 0.000 0.981 8 T HN 1.224 nan 8.240 nan 0.000 0.439 9 A N 4.716 127.655 122.820 0.199 0.000 2.425 9 A HA 0.646 5.342 4.320 0.628 0.000 0.242 9 A C -0.137 177.583 177.584 0.226 0.000 1.077 9 A CA -0.216 51.928 52.037 0.177 0.000 0.781 9 A CB 0.024 19.191 19.000 0.278 0.000 1.020 9 A HN 0.859 nan 8.150 nan 0.000 0.494 10 L N 1.327 122.642 121.223 0.154 0.000 2.331 10 L HA 0.584 5.301 4.340 0.628 0.000 0.275 10 L C -0.753 176.172 176.870 0.090 0.000 1.022 10 L CA -0.886 53.989 54.840 0.059 0.000 0.812 10 L CB 1.743 43.794 42.059 -0.013 0.000 1.257 10 L HN 0.380 nan 8.230 nan 0.000 0.435 11 V N 1.439 121.397 119.914 0.074 0.000 2.444 11 V HA 0.304 4.801 4.120 0.628 0.000 0.294 11 V C -0.711 175.502 176.094 0.199 0.000 1.022 11 V CA -0.514 61.790 62.300 0.007 0.000 0.850 11 V CB 1.818 33.365 31.823 -0.461 0.000 0.992 11 V HN 0.883 nan 8.190 nan 0.000 0.426 12 C N 4.474 123.840 119.300 0.109 0.000 2.344 12 C HA 0.578 5.415 4.460 0.628 0.000 0.326 12 C C -0.585 174.497 174.990 0.154 0.000 1.201 12 C CA -0.552 58.551 59.018 0.141 0.000 1.410 12 C CB 0.255 28.016 27.740 0.036 0.000 2.070 12 C HN 0.952 nan 8.230 nan 0.000 0.445 13 D N 4.243 124.775 120.400 0.220 0.000 2.443 13 D HA 0.272 5.288 4.640 0.628 0.000 0.221 13 D C -0.187 176.172 176.300 0.099 0.000 1.097 13 D CA 0.068 54.168 54.000 0.167 0.000 0.865 13 D CB 0.403 41.344 40.800 0.235 0.000 1.034 13 D HN 0.702 nan 8.370 nan 0.000 0.511 14 N N 2.494 121.251 118.700 0.096 0.000 2.420 14 N HA 0.524 5.640 4.740 0.628 0.000 0.249 14 N C 0.114 175.627 175.510 0.005 0.000 1.033 14 N CA -0.686 52.388 53.050 0.039 0.000 0.944 14 N CB 1.697 40.241 38.487 0.095 0.000 1.113 14 N HN 0.360 nan 8.380 nan 0.000 0.502 15 G N -0.011 108.770 108.800 -0.032 0.000 2.537 15 G HA2 0.190 4.526 3.960 0.628 0.000 0.323 15 G HA3 0.190 4.526 3.960 0.628 0.000 0.323 15 G C 0.533 175.408 174.900 -0.041 0.000 1.207 15 G CA -0.601 44.483 45.100 -0.027 0.000 0.976 15 G HN 0.417 nan 8.290 nan 0.000 0.487 16 S N -0.408 115.267 115.700 -0.041 0.000 2.400 16 S HA -0.103 4.743 4.470 0.628 0.000 0.232 16 S C 2.105 176.683 174.600 -0.038 0.000 1.025 16 S CA 1.766 59.932 58.200 -0.058 0.000 0.993 16 S CB -0.067 63.076 63.200 -0.094 0.000 0.808 16 S HN 0.861 nan 8.310 nan 0.000 0.478 17 G N -0.620 108.159 108.800 -0.035 0.000 2.739 17 G HA2 0.471 4.807 3.960 0.628 0.000 0.200 17 G HA3 0.471 4.807 3.960 0.628 0.000 0.200 17 G C 0.158 175.065 174.900 0.012 0.000 1.069 17 G CA -0.207 44.901 45.100 0.014 0.000 0.768 17 G HN 0.316 nan 8.290 nan 0.000 0.565 18 L N 0.811 122.004 121.223 -0.049 0.000 2.388 18 L HA 0.606 5.322 4.340 0.628 0.000 0.264 18 L C -1.026 175.724 176.870 -0.200 0.000 0.998 18 L CA -1.080 53.690 54.840 -0.115 0.000 0.817 18 L CB 2.950 44.968 42.059 -0.067 0.000 1.338 18 L HN -0.242 nan 8.230 nan 0.000 0.414 19 V N 2.008 121.662 119.914 -0.434 0.000 2.427 19 V HA 0.397 4.893 4.120 0.628 0.000 0.286 19 V C -0.464 175.383 176.094 -0.412 0.000 1.034 19 V CA -0.619 61.373 62.300 -0.514 0.000 0.893 19 V CB 1.696 32.893 31.823 -1.044 0.000 0.982 19 V HN 0.564 nan 8.190 nan 0.000 0.452 20 K N 3.998 124.291 120.400 -0.179 0.000 2.394 20 K HA 0.824 5.520 4.320 0.628 0.000 0.260 20 K C -0.494 176.047 176.600 -0.098 0.000 0.967 20 K CA 0.020 56.206 56.287 -0.168 0.000 0.855 20 K CB 1.889 34.375 32.500 -0.024 0.000 1.101 20 K HN 0.837 nan 8.250 nan 0.000 0.433 21 A N 1.527 124.214 122.820 -0.223 0.000 2.498 21 A HA 0.963 5.659 4.320 0.628 0.000 0.298 21 A C -0.342 177.108 177.584 -0.223 0.000 1.075 21 A CA -0.196 51.805 52.037 -0.059 0.000 0.714 21 A CB 1.754 20.725 19.000 -0.049 0.000 1.299 21 A HN 0.702 nan 8.150 nan 0.000 0.407 22 G N -0.728 108.065 108.800 -0.011 0.000 2.335 22 G HA2 0.511 4.848 3.960 0.628 0.000 0.291 22 G HA3 0.511 4.848 3.960 0.628 0.000 0.291 22 G C -1.704 173.152 174.900 -0.073 0.000 1.261 22 G CA -0.684 44.316 45.100 -0.167 0.000 0.871 22 G HN 0.672 nan 8.290 nan 0.000 0.491 23 F N 1.528 121.704 119.950 0.376 0.000 2.436 23 F HA 0.679 5.489 4.527 0.472 0.000 0.340 23 F C 0.989 176.946 175.800 0.261 0.000 1.113 23 F CA -0.220 57.932 58.000 0.254 0.000 1.022 23 F CB 2.007 41.087 39.000 0.134 0.000 1.128 23 F HN 0.656 nan 8.300 nan 0.000 0.466 24 A N 2.069 125.046 122.820 0.262 0.000 2.546 24 A HA 0.433 5.130 4.320 0.628 0.000 0.243 24 A C 1.222 178.887 177.584 0.135 0.000 1.063 24 A CA 0.851 52.932 52.037 0.074 0.000 0.757 24 A CB -0.669 18.376 19.000 0.074 0.000 0.991 24 A HN 1.531 nan 8.150 nan 0.000 0.503 25 G N 2.087 110.930 108.800 0.073 0.000 2.278 25 G HA2 -0.161 4.175 3.960 0.628 0.000 0.210 25 G HA3 -0.161 4.175 3.960 0.628 0.000 0.210 25 G C -0.071 174.911 174.900 0.137 0.000 1.000 25 G CA 0.233 45.385 45.100 0.088 0.000 0.635 25 G HN 0.787 nan 8.290 nan 0.000 0.495 26 D N 1.172 121.724 120.400 0.254 0.000 2.313 26 D HA 0.437 5.454 4.640 0.628 0.000 0.247 26 D C 1.232 177.738 176.300 0.343 0.000 1.094 26 D CA 0.139 54.320 54.000 0.302 0.000 0.925 26 D CB 0.969 42.015 40.800 0.410 0.000 1.188 26 D HN 0.321 nan 8.370 nan 0.000 0.430 27 D N -0.182 120.355 120.400 0.229 0.000 2.340 27 D HA 0.128 5.144 4.640 0.628 0.000 0.220 27 D C -0.147 176.292 176.300 0.231 0.000 1.039 27 D CA -0.177 53.948 54.000 0.208 0.000 0.866 27 D CB 0.371 41.239 40.800 0.113 0.000 0.913 27 D HN 0.247 nan 8.370 nan 0.000 0.523 28 A N 0.354 123.264 122.820 0.150 0.000 2.608 28 A HA 0.569 5.266 4.320 0.628 0.000 0.292 28 A C -3.017 174.029 177.584 -0.896 0.000 1.066 28 A CA -1.357 50.546 52.037 -0.223 0.000 0.676 28 A CB 1.170 20.037 19.000 -0.222 0.000 1.277 28 A HN -0.129 nan 8.150 nan 0.000 0.413 29 P HA 0.308 nan 4.420 nan 0.000 0.271 29 P C 0.439 177.266 177.300 -0.789 0.000 1.226 29 P CA -0.115 62.005 63.100 -1.632 0.000 0.765 29 P CB 0.696 31.515 31.700 -1.469 0.000 0.835 30 R N 2.466 122.645 120.500 -0.535 0.000 2.090 30 R HA 0.100 4.817 4.340 0.628 0.000 0.228 30 R C 0.379 176.561 176.300 -0.197 0.000 1.110 30 R CA 0.895 56.849 56.100 -0.243 0.000 0.973 30 R CB 0.099 30.356 30.300 -0.071 0.000 0.869 30 R HN 0.546 nan 8.270 nan 0.000 0.440 31 A N 0.491 123.183 122.820 -0.215 0.000 2.343 31 A HA 0.551 5.248 4.320 0.628 0.000 0.316 31 A C -1.161 176.397 177.584 -0.044 0.000 1.104 31 A CA -0.500 51.510 52.037 -0.045 0.000 0.768 31 A CB 1.979 21.023 19.000 0.073 0.000 1.213 31 A HN 0.001 nan 8.150 nan 0.000 0.456 32 V N 3.845 123.786 119.914 0.044 0.000 2.462 32 V HA 0.611 5.108 4.120 0.628 0.000 0.288 32 V C -1.018 175.160 176.094 0.140 0.000 1.020 32 V CA -0.272 62.018 62.300 -0.016 0.000 0.857 32 V CB 0.341 32.144 31.823 -0.034 0.000 1.013 32 V HN 0.885 nan 8.190 nan 0.000 0.431 33 F N 3.726 123.678 119.950 0.005 0.000 2.643 33 F HA 0.916 5.814 4.527 0.618 0.000 0.314 33 F C -3.122 172.693 175.800 0.024 0.000 1.096 33 F CA -3.365 54.650 58.000 0.025 0.000 0.953 33 F CB 1.478 40.510 39.000 0.055 0.000 1.345 33 F HN 0.174 nan 8.300 nan 0.000 0.468 34 P HA 0.135 nan 4.420 nan 0.000 0.271 34 P C -0.481 176.854 177.300 0.058 0.000 1.220 34 P CA -0.273 62.873 63.100 0.077 0.000 0.768 34 P CB 0.947 32.706 31.700 0.099 0.000 0.848 35 S N 3.604 119.292 115.700 -0.020 0.000 4.139 35 S HA 0.322 5.169 4.470 0.628 0.000 0.215 35 S C 0.168 174.742 174.600 -0.044 0.000 1.390 35 S CA -0.379 57.798 58.200 -0.038 0.000 0.885 35 S CB -1.129 62.023 63.200 -0.081 0.000 1.560 35 S HN 0.266 nan 8.310 nan 0.000 0.449 36 I N 1.275 121.794 120.570 -0.086 0.000 2.608 36 I HA 0.486 5.033 4.170 0.628 0.000 0.295 36 I C -0.725 175.299 176.117 -0.156 0.000 1.049 36 I CA -1.224 59.925 61.300 -0.252 0.000 1.063 36 I CB 2.276 40.080 38.000 -0.327 0.000 1.248 36 I HN 0.124 nan 8.210 nan 0.000 0.424 37 V N 3.710 123.519 119.914 -0.175 0.000 2.495 37 V HA 0.679 5.176 4.120 0.628 0.000 0.298 37 V C 0.286 176.327 176.094 -0.087 0.000 1.031 37 V CA -0.475 61.762 62.300 -0.104 0.000 0.871 37 V CB 1.778 33.549 31.823 -0.088 0.000 0.988 37 V HN 0.913 nan 8.190 nan 0.000 0.432 38 G N 4.154 112.939 108.800 -0.025 0.000 2.416 38 G HA2 0.739 5.075 3.960 0.628 0.000 0.324 38 G HA3 0.739 5.075 3.960 0.628 0.000 0.324 38 G C -0.766 174.163 174.900 0.049 0.000 1.194 38 G CA -0.666 44.443 45.100 0.014 0.000 0.922 38 G HN 0.613 nan 8.290 nan 0.000 0.467 39 R N 2.383 122.900 120.500 0.028 0.000 2.750 39 R HA 0.455 5.171 4.340 0.628 0.000 0.281 39 R C -2.551 173.773 176.300 0.040 0.000 0.972 39 R CA -1.900 54.217 56.100 0.028 0.000 0.912 39 R CB 2.813 33.114 30.300 0.001 0.000 1.187 39 R HN 0.367 nan 8.270 nan 0.000 0.464 40 P HA -0.107 nan 4.420 nan 0.000 0.260 40 P C -0.758 176.556 177.300 0.024 0.000 1.172 40 P CA 0.435 63.561 63.100 0.042 0.000 0.760 40 P CB 0.541 32.264 31.700 0.038 0.000 0.773 51 Q N 0.994 120.818 119.800 0.041 0.000 2.386 51 Q HA 0.385 5.102 4.340 0.628 0.000 0.282 51 Q C 0.578 176.612 176.000 0.058 0.000 1.050 51 Q CA 0.707 56.550 55.803 0.066 0.000 0.918 51 Q CB 0.571 29.372 28.738 0.104 0.000 1.266 51 Q HN 0.504 nan 8.270 nan 0.000 0.423 52 K N 2.157 122.587 120.400 0.051 0.000 2.483 52 K HA 0.239 4.935 4.320 0.628 0.000 0.206 52 K C -0.865 175.730 176.600 -0.009 0.000 1.086 52 K CA -0.247 56.052 56.287 0.021 0.000 1.052 52 K CB 0.857 33.361 32.500 0.007 0.000 0.904 52 K HN 0.635 nan 8.250 nan 0.000 0.557 53 D N 1.452 121.845 120.400 -0.012 0.000 2.277 53 D HA 0.152 5.169 4.640 0.628 0.000 0.250 53 D C -0.114 176.057 176.300 -0.216 0.000 1.032 53 D CA 0.023 53.919 54.000 -0.173 0.000 0.947 53 D CB 1.905 42.504 40.800 -0.334 0.000 1.159 53 D HN 0.031 nan 8.370 nan 0.000 0.460 54 S N 0.345 115.845 115.700 -0.334 0.000 2.549 54 S HA 0.618 5.464 4.470 0.628 0.000 0.297 54 S C -1.002 173.334 174.600 -0.441 0.000 1.115 54 S CA -0.671 57.404 58.200 -0.209 0.000 1.059 54 S CB 1.038 64.164 63.200 -0.123 0.000 1.046 54 S HN 0.355 nan 8.310 nan 0.000 0.506 55 Y N 0.026 120.292 120.300 -0.057 0.000 2.562 55 Y HA 0.687 5.613 4.550 0.626 0.000 0.343 55 Y C -0.244 175.573 175.900 -0.139 0.000 1.025 55 Y CA -1.094 56.954 58.100 -0.086 0.000 1.082 55 Y CB 1.985 40.398 38.460 -0.079 0.000 1.264 55 Y HN 0.578 nan 8.280 nan 0.000 0.478 56 V N 1.318 121.175 119.914 -0.095 0.000 2.680 56 V HA 0.741 5.237 4.120 0.628 0.000 0.309 56 V C 0.508 176.416 176.094 -0.309 0.000 1.052 56 V CA -0.198 61.947 62.300 -0.257 0.000 0.908 56 V CB 0.946 32.492 31.823 -0.462 0.000 1.001 56 V HN 1.096 nan 8.190 nan 0.000 0.431 57 G N 3.634 112.371 108.800 -0.106 0.000 2.591 57 G HA2 -0.282 4.054 3.960 0.628 0.000 0.298 57 G HA3 -0.282 4.054 3.960 0.628 0.000 0.298 57 G C 0.598 175.501 174.900 0.005 0.000 1.195 57 G CA 0.697 45.823 45.100 0.044 0.000 0.989 57 G HN 0.667 nan 8.290 nan 0.000 0.551 58 D N 0.622 121.039 120.400 0.029 0.000 2.178 58 D HA -0.047 4.970 4.640 0.628 0.000 0.202 58 D C 2.092 178.379 176.300 -0.021 0.000 0.974 58 D CA 1.375 55.388 54.000 0.021 0.000 0.841 58 D CB -0.051 40.775 40.800 0.043 0.000 0.953 58 D HN 0.628 nan 8.370 nan 0.000 0.478 59 E N 0.841 121.020 120.200 -0.035 0.000 2.106 59 E HA -0.113 4.613 4.350 0.628 0.000 0.192 59 E C 2.117 178.637 176.600 -0.133 0.000 0.984 59 E CA 0.661 57.014 56.400 -0.078 0.000 0.806 59 E CB 0.091 29.783 29.700 -0.014 0.000 0.750 59 E HN 0.128 nan 8.360 nan 0.000 0.458 60 A N 0.908 123.695 122.820 -0.056 0.000 1.917 60 A HA -0.280 4.417 4.320 0.628 0.000 0.219 60 A C 2.059 179.595 177.584 -0.080 0.000 1.182 60 A CA 1.660 53.670 52.037 -0.045 0.000 0.633 60 A CB -0.524 18.458 19.000 -0.029 0.000 0.819 60 A HN 0.309 nan 8.150 nan 0.000 0.448 61 Q N -0.563 119.198 119.800 -0.065 0.000 2.119 61 Q HA -0.094 4.623 4.340 0.628 0.000 0.201 61 Q C 2.341 178.306 176.000 -0.058 0.000 0.972 61 Q CA 1.539 57.312 55.803 -0.050 0.000 0.847 61 Q CB -0.153 28.573 28.738 -0.021 0.000 0.903 61 Q HN 0.660 nan 8.270 nan 0.000 0.433 62 S N 0.748 116.402 115.700 -0.077 0.000 2.447 62 S HA -0.068 4.778 4.470 0.628 0.000 0.233 62 S C 1.203 175.733 174.600 -0.116 0.000 1.006 62 S CA 1.029 59.178 58.200 -0.084 0.000 0.957 62 S CB 0.066 63.211 63.200 -0.092 0.000 0.773 62 S HN 0.099 nan 8.310 nan 0.000 0.507 63 K N 0.868 121.170 120.400 -0.163 0.000 2.493 63 K HA 0.336 5.032 4.320 0.628 0.000 0.207 63 K C 1.353 177.892 176.600 -0.101 0.000 1.033 63 K CA -0.217 55.965 56.287 -0.176 0.000 1.161 63 K CB 0.048 32.348 32.500 -0.334 0.000 0.873 63 K HN 0.099 nan 8.250 nan 0.000 0.491 64 R N -0.449 120.009 120.500 -0.070 0.000 2.159 64 R HA -0.201 4.516 4.340 0.628 0.000 0.249 64 R C 1.917 178.199 176.300 -0.030 0.000 1.136 64 R CA 2.043 58.119 56.100 -0.041 0.000 0.951 64 R CB -0.714 29.570 30.300 -0.025 0.000 0.876 64 R HN 0.416 nan 8.270 nan 0.000 0.440 65 G N 1.228 110.011 108.800 -0.029 0.000 2.499 65 G HA2 -0.208 4.129 3.960 0.628 0.000 0.221 65 G HA3 -0.208 4.129 3.960 0.628 0.000 0.221 65 G C 1.370 176.260 174.900 -0.017 0.000 1.109 65 G CA 1.130 46.218 45.100 -0.020 0.000 0.749 65 G HN 0.556 nan 8.290 nan 0.000 0.568 66 I N -2.948 117.607 120.570 -0.025 0.000 4.154 66 I HA 0.503 5.050 4.170 0.628 0.000 0.334 66 I C -0.046 176.074 176.117 0.005 0.000 1.371 66 I CA -0.354 60.940 61.300 -0.010 0.000 1.110 66 I CB 0.222 38.215 38.000 -0.011 0.000 1.085 66 I HN -0.131 nan 8.210 nan 0.000 0.398 67 L N 0.378 121.599 121.223 -0.003 0.000 2.301 67 L HA 0.600 5.317 4.340 0.628 0.000 0.264 67 L C -0.390 176.479 176.870 -0.001 0.000 1.016 67 L CA -0.713 54.134 54.840 0.012 0.000 0.821 67 L CB 2.160 44.232 42.059 0.021 0.000 1.346 67 L HN -0.145 nan 8.230 nan 0.000 0.429 68 T N 2.363 116.917 114.554 -0.001 0.000 2.756 68 T HA 0.543 5.270 4.350 0.628 0.000 0.290 68 T C -0.258 174.424 174.700 -0.030 0.000 0.985 68 T CA -0.383 61.711 62.100 -0.010 0.000 0.955 68 T CB 0.463 69.329 68.868 -0.004 0.000 0.930 68 T HN 0.220 nan 8.240 nan 0.000 0.451 69 L N 3.878 125.071 121.223 -0.050 0.000 2.326 69 L HA 0.571 5.288 4.340 0.628 0.000 0.278 69 L C 0.500 177.294 176.870 -0.128 0.000 1.092 69 L CA -0.481 54.292 54.840 -0.112 0.000 0.810 69 L CB 0.808 42.779 42.059 -0.146 0.000 1.153 69 L HN 0.361 nan 8.230 nan 0.000 0.439 70 K N 2.108 122.394 120.400 -0.190 0.000 2.477 70 K HA 0.466 5.163 4.320 0.628 0.000 0.255 70 K C -1.715 174.723 176.600 -0.270 0.000 0.952 70 K CA -0.830 55.371 56.287 -0.143 0.000 0.826 70 K CB 2.466 34.925 32.500 -0.069 0.000 1.331 70 K HN 0.251 nan 8.250 nan 0.000 0.437 71 Y N 1.546 121.812 120.300 -0.057 0.000 2.369 71 Y HA 0.189 5.115 4.550 0.626 0.000 0.337 71 Y C -1.728 174.106 175.900 -0.111 0.000 0.961 71 Y CA -1.945 56.109 58.100 -0.077 0.000 1.186 71 Y CB 1.220 39.639 38.460 -0.068 0.000 1.139 71 Y HN 0.507 nan 8.280 nan 0.000 0.494 72 P HA -0.137 nan 4.420 nan 0.000 0.218 72 P C -0.265 176.931 177.300 -0.175 0.000 1.148 72 P CA 1.509 64.516 63.100 -0.155 0.000 0.822 72 P CB 0.438 31.997 31.700 -0.236 0.000 0.784 73 I N -0.527 119.982 120.570 -0.102 0.000 2.339 73 I HA 0.243 4.790 4.170 0.628 0.000 0.290 73 I C 0.650 176.732 176.117 -0.058 0.000 0.994 73 I CA -0.599 60.637 61.300 -0.107 0.000 1.191 73 I CB 1.694 39.633 38.000 -0.101 0.000 1.343 73 I HN -0.140 nan 8.210 nan 0.000 0.458 77 I N 2.548 123.116 120.570 -0.002 0.000 2.404 77 I HA 0.416 4.962 4.170 0.628 0.000 0.293 77 I C 0.107 176.166 176.117 -0.097 0.000 0.992 77 I CA -0.944 60.349 61.300 -0.012 0.000 1.149 77 I CB 2.000 40.013 38.000 0.022 0.000 1.315 77 I HN -0.083 nan 8.210 nan 0.000 0.446 78 I N 5.421 125.888 120.570 -0.171 0.000 2.662 78 I HA -0.061 4.486 4.170 0.628 0.000 0.285 78 I C 1.480 177.335 176.117 -0.437 0.000 1.161 78 I CA 0.427 61.465 61.300 -0.436 0.000 1.415 78 I CB 0.639 38.144 38.000 -0.824 0.000 1.385 78 I HN 0.744 nan 8.210 nan 0.000 0.552 79 T N 0.886 115.217 114.554 -0.372 0.000 3.000 79 T HA 0.082 4.808 4.350 0.628 0.000 0.248 79 T C 0.699 175.246 174.700 -0.255 0.000 1.034 79 T CA -0.102 61.864 62.100 -0.223 0.000 1.060 79 T CB 0.222 69.026 68.868 -0.106 0.000 0.983 79 T HN 0.500 nan 8.240 nan 0.000 0.482 80 N N -0.256 118.223 118.700 -0.369 0.000 2.576 80 N HA 0.237 5.354 4.740 0.628 0.000 0.269 80 N C -0.718 174.610 175.510 -0.303 0.000 1.058 80 N CA -0.572 52.339 53.050 -0.232 0.000 0.860 80 N CB 1.052 39.471 38.487 -0.113 0.000 1.249 80 N HN 0.290 nan 8.380 nan 0.000 0.525 81 W N 1.878 123.183 121.300 0.008 0.000 2.425 81 W HA -0.009 5.026 4.660 0.626 0.000 0.277 81 W C 1.289 177.824 176.519 0.026 0.000 1.231 81 W CA 0.350 57.709 57.345 0.024 0.000 1.248 81 W CB 0.243 29.749 29.460 0.077 0.000 1.117 81 W HN 0.535 nan 8.180 nan 0.000 0.568 82 D N -0.268 120.247 120.400 0.191 0.000 2.149 82 D HA -0.163 4.854 4.640 0.628 0.000 0.201 82 D C 1.583 177.917 176.300 0.057 0.000 0.972 82 D CA 1.488 55.565 54.000 0.127 0.000 0.835 82 D CB -0.300 40.555 40.800 0.092 0.000 0.966 82 D HN 0.027 nan 8.370 nan 0.000 0.476 83 D N -0.176 120.218 120.400 -0.011 0.000 2.183 83 D HA -0.081 4.935 4.640 0.628 0.000 0.203 83 D C 1.823 178.053 176.300 -0.117 0.000 0.969 83 D CA 0.439 54.404 54.000 -0.058 0.000 0.842 83 D CB -0.125 40.621 40.800 -0.090 0.000 0.957 83 D HN 0.123 nan 8.370 nan 0.000 0.484 84 M N 1.067 120.540 119.600 -0.211 0.000 2.213 84 M HA -0.106 4.751 4.480 0.628 0.000 0.263 84 M C 1.731 177.828 176.300 -0.339 0.000 1.062 84 M CA 1.357 56.369 55.300 -0.481 0.000 1.105 84 M CB -0.123 32.056 32.600 -0.701 0.000 1.385 84 M HN -0.097 nan 8.290 nan 0.000 0.417 85 E N -0.613 119.639 120.200 0.087 0.000 2.106 85 E HA -0.196 4.531 4.350 0.628 0.000 0.192 85 E C 1.910 178.777 176.600 0.445 0.000 0.984 85 E CA 1.012 57.679 56.400 0.445 0.000 0.806 85 E CB 0.048 29.962 29.700 0.358 0.000 0.750 85 E HN 0.523 nan 8.360 nan 0.000 0.458 86 K N 0.437 120.967 120.400 0.217 0.000 2.026 86 K HA -0.134 4.562 4.320 0.628 0.000 0.208 86 K C 2.234 178.989 176.600 0.258 0.000 1.048 86 K CA 0.988 57.401 56.287 0.210 0.000 0.929 86 K CB -0.195 32.347 32.500 0.070 0.000 0.713 86 K HN 0.179 nan 8.250 nan 0.000 0.439 87 I N 0.089 120.721 120.570 0.103 0.000 2.118 87 I HA -0.311 4.236 4.170 0.628 0.000 0.241 87 I C 2.353 178.587 176.117 0.195 0.000 1.070 87 I CA 1.410 62.768 61.300 0.096 0.000 1.327 87 I CB -0.424 37.485 38.000 -0.151 0.000 1.034 87 I HN 0.322 nan 8.210 nan 0.000 0.405 88 W N 0.587 121.950 121.300 0.105 0.000 2.363 88 W HA -0.218 4.816 4.660 0.623 0.000 0.296 88 W C 2.678 179.055 176.519 -0.237 0.000 1.212 88 W CA 1.644 58.851 57.345 -0.230 0.000 1.260 88 W CB -1.387 27.935 29.460 -0.230 0.000 1.131 88 W HN 0.374 nan 8.180 nan 0.000 0.530 89 H N -1.257 118.091 119.070 0.464 0.000 2.321 89 H HA -0.225 4.710 4.556 0.631 0.000 0.300 89 H C 2.256 177.839 175.328 0.424 0.000 1.087 89 H CA 2.635 59.062 56.048 0.632 0.000 1.319 89 H CB -0.535 29.608 29.762 0.636 0.000 1.379 89 H HN 0.102 nan 8.280 nan 0.000 0.501 90 H N -0.825 118.416 119.070 0.286 0.000 2.421 90 H HA -0.071 4.863 4.556 0.630 0.000 0.298 90 H C 1.944 177.228 175.328 -0.073 0.000 1.087 90 H CA 2.002 58.105 56.048 0.093 0.000 1.330 90 H CB -0.155 29.618 29.762 0.019 0.000 1.388 90 H HN 0.355 nan 8.280 nan 0.000 0.526 91 T N 0.096 114.604 114.554 -0.077 0.000 2.701 91 T HA -0.095 4.632 4.350 0.628 0.000 0.263 91 T C 1.438 175.952 174.700 -0.311 0.000 1.040 91 T CA 1.437 63.431 62.100 -0.178 0.000 1.147 91 T CB -0.358 68.416 68.868 -0.156 0.000 0.865 91 T HN 0.167 nan 8.240 nan 0.000 0.426 92 F N 0.565 120.360 119.950 -0.258 0.000 2.022 92 F HA 0.041 4.939 4.527 0.619 0.000 0.293 92 F C 2.250 177.752 175.800 -0.496 0.000 1.142 92 F CA 0.798 58.517 58.000 -0.468 0.000 1.177 92 F CB -1.338 37.232 39.000 -0.717 0.000 0.982 92 F HN 0.193 nan 8.300 nan 0.000 0.473 93 Y N -0.066 120.212 120.300 -0.035 0.000 2.263 93 Y HA -0.117 4.815 4.550 0.636 0.000 0.292 93 Y C 2.214 178.035 175.900 -0.131 0.000 1.130 93 Y CA 1.526 59.566 58.100 -0.100 0.000 1.179 93 Y CB -0.859 37.493 38.460 -0.179 0.000 0.998 93 Y HN 0.131 nan 8.280 nan 0.000 0.532 94 N N -0.573 118.055 118.700 -0.120 0.000 2.245 94 N HA -0.102 5.015 4.740 0.628 0.000 0.185 94 N C 1.619 176.950 175.510 -0.299 0.000 1.036 94 N CA 0.724 53.626 53.050 -0.248 0.000 0.857 94 N CB 0.021 38.206 38.487 -0.503 0.000 1.015 94 N HN 0.225 nan 8.380 nan 0.000 0.436 95 E N 1.636 121.564 120.200 -0.454 0.000 2.006 95 E HA -0.068 4.658 4.350 0.628 0.000 0.192 95 E C 2.192 178.702 176.600 -0.149 0.000 0.993 95 E CA 0.867 57.085 56.400 -0.302 0.000 0.808 95 E CB -0.456 29.057 29.700 -0.313 0.000 0.764 95 E HN 0.328 nan 8.360 nan 0.000 0.449 96 L N -0.010 121.122 121.223 -0.151 0.000 2.341 96 L HA 0.089 4.805 4.340 0.628 0.000 0.214 96 L C 0.332 177.202 176.870 0.000 0.000 1.115 96 L CA 0.108 54.891 54.840 -0.096 0.000 0.820 96 L CB -0.202 41.714 42.059 -0.238 0.000 0.944 96 L HN 0.098 nan 8.230 nan 0.000 0.452 97 R N 0.577 121.051 120.500 -0.043 0.000 3.146 97 R HA -0.126 4.591 4.340 0.628 0.000 0.250 97 R C -0.814 175.495 176.300 0.016 0.000 0.912 97 R CA 0.534 56.636 56.100 0.003 0.000 0.633 97 R CB -1.873 28.448 30.300 0.036 0.000 1.180 97 R HN 0.337 nan 8.270 nan 0.000 0.464 98 V N -3.467 116.402 119.914 -0.075 0.000 3.181 98 V HA 0.935 5.431 4.120 0.628 0.000 0.308 98 V C -0.380 175.608 176.094 -0.177 0.000 1.214 98 V CA -0.621 61.651 62.300 -0.045 0.000 1.053 98 V CB 2.480 34.217 31.823 -0.143 0.000 1.069 98 V HN 0.307 nan 8.190 nan 0.000 0.441 99 A N 1.996 124.813 122.820 -0.005 0.000 2.253 99 A HA 0.794 5.491 4.320 0.628 0.000 0.316 99 A C -1.622 175.890 177.584 -0.120 0.000 1.327 99 A CA -1.639 50.356 52.037 -0.069 0.000 0.917 99 A CB 0.682 19.712 19.000 0.049 0.000 1.162 99 A HN 0.766 nan 8.150 nan 0.000 0.535 100 P HA -0.279 nan 4.420 nan 0.000 0.216 100 P C 1.407 178.554 177.300 -0.256 0.000 1.157 100 P CA 1.852 64.561 63.100 -0.652 0.000 0.880 100 P CB 0.158 31.300 31.700 -0.931 0.000 0.791 101 E N 0.331 120.458 120.200 -0.120 0.000 2.273 101 E HA -0.250 4.477 4.350 0.628 0.000 0.198 101 E C 1.555 178.102 176.600 -0.089 0.000 1.002 101 E CA 1.394 57.763 56.400 -0.053 0.000 0.828 101 E CB -0.996 28.705 29.700 0.001 0.000 0.747 101 E HN 0.431 nan 8.360 nan 0.000 0.491 102 E N -0.240 119.883 120.200 -0.129 0.000 2.385 102 E HA 0.009 4.735 4.350 0.628 0.000 0.194 102 E C -0.269 176.033 176.600 -0.496 0.000 1.013 102 E CA 0.275 56.493 56.400 -0.304 0.000 0.866 102 E CB 0.249 29.728 29.700 -0.368 0.000 0.832 102 E HN 0.403 nan 8.360 nan 0.000 0.500 103 H N -0.705 118.273 119.070 -0.154 0.000 2.679 103 H HA 0.291 5.228 4.556 0.636 0.000 0.360 103 H C -2.593 172.607 175.328 -0.214 0.000 1.105 103 H CA -2.469 53.489 56.048 -0.150 0.000 1.196 103 H CB 1.447 31.162 29.762 -0.079 0.000 1.636 103 H HN -0.089 nan 8.280 nan 0.000 0.531 104 P HA 0.177 nan 4.420 nan 0.000 0.279 104 P C -0.618 176.555 177.300 -0.211 0.000 1.239 104 P CA -0.436 62.397 63.100 -0.444 0.000 0.789 104 P CB 0.956 31.917 31.700 -1.232 0.000 0.933 105 T N 3.311 117.862 114.554 -0.004 0.000 2.812 105 T HA 0.475 5.202 4.350 0.628 0.000 0.282 105 T C -0.471 174.456 174.700 0.379 0.000 0.990 105 T CA -0.482 61.720 62.100 0.171 0.000 0.960 105 T CB 0.606 69.510 68.868 0.060 0.000 0.948 105 T HN 0.254 nan 8.240 nan 0.000 0.438 106 L N 4.935 126.385 121.223 0.378 0.000 2.282 106 L HA 0.674 5.391 4.340 0.628 0.000 0.288 106 L C -1.261 175.683 176.870 0.122 0.000 1.033 106 L CA -0.657 54.358 54.840 0.293 0.000 0.807 106 L CB 0.431 42.584 42.059 0.158 0.000 1.209 106 L HN 0.574 nan 8.230 nan 0.000 0.423 107 L N 3.504 124.786 121.223 0.098 0.000 2.322 107 L HA 0.667 5.383 4.340 0.628 0.000 0.269 107 L C 0.167 177.080 176.870 0.072 0.000 1.012 107 L CA -0.697 54.177 54.840 0.057 0.000 0.815 107 L CB 2.213 44.275 42.059 0.005 0.000 1.295 107 L HN 0.640 nan 8.230 nan 0.000 0.438 108 T N -1.737 112.865 114.554 0.080 0.000 2.918 108 T HA 0.660 5.387 4.350 0.628 0.000 0.286 108 T C -0.735 174.010 174.700 0.076 0.000 1.026 108 T CA -0.746 61.390 62.100 0.061 0.000 1.031 108 T CB 1.979 70.875 68.868 0.046 0.000 1.046 108 T HN 0.743 nan 8.240 nan 0.000 0.479 109 E N 0.953 121.181 120.200 0.046 0.000 2.340 109 E HA 0.664 5.390 4.350 0.628 0.000 0.273 109 E C -0.715 175.887 176.600 0.002 0.000 0.891 109 E CA -1.532 54.899 56.400 0.051 0.000 0.757 109 E CB 1.832 31.571 29.700 0.066 0.000 1.231 109 E HN 0.875 nan 8.360 nan 0.000 0.439 110 A N 2.886 125.705 122.820 -0.002 0.000 2.366 110 A HA 0.454 5.150 4.320 0.628 0.000 0.249 110 A C -2.246 175.257 177.584 -0.136 0.000 1.084 110 A CA -1.236 50.757 52.037 -0.073 0.000 0.794 110 A CB -0.331 18.666 19.000 -0.004 0.000 1.034 110 A HN 0.543 nan 8.150 nan 0.000 0.491 111 P HA 0.209 nan 4.420 nan 0.000 0.267 111 P C 0.043 177.252 177.300 -0.153 0.000 1.200 111 P CA 0.267 63.188 63.100 -0.298 0.000 0.772 111 P CB 0.205 31.557 31.700 -0.580 0.000 0.855 112 L N -1.632 119.557 121.223 -0.058 0.000 3.843 112 L HA -0.273 4.444 4.340 0.628 0.000 0.411 112 L C 0.415 177.303 176.870 0.030 0.000 1.205 112 L CA -0.010 54.832 54.840 0.003 0.000 0.945 112 L CB -1.832 40.246 42.059 0.030 0.000 1.929 112 L HN 0.526 nan 8.230 nan 0.000 0.934 113 N N 1.598 120.316 118.700 0.031 0.000 2.497 113 N HA 0.306 5.422 4.740 0.628 0.000 0.268 113 N C -2.142 173.417 175.510 0.081 0.000 1.171 113 N CA -1.154 51.937 53.050 0.068 0.000 0.948 113 N CB 0.824 39.359 38.487 0.081 0.000 1.069 113 N HN -0.044 nan 8.380 nan 0.000 0.460 114 P HA 0.053 nan 4.420 nan 0.000 0.268 114 P C 0.316 177.680 177.300 0.106 0.000 1.205 114 P CA -0.050 63.103 63.100 0.087 0.000 0.771 114 P CB 0.589 32.349 31.700 0.101 0.000 0.858 115 K N 2.303 122.737 120.400 0.056 0.000 2.127 115 K HA -0.246 4.451 4.320 0.628 0.000 0.208 115 K C 1.903 178.610 176.600 0.179 0.000 1.047 115 K CA 1.979 58.307 56.287 0.069 0.000 0.927 115 K CB -0.536 31.871 32.500 -0.155 0.000 0.716 115 K HN 0.497 nan 8.250 nan 0.000 0.450 116 A N 1.716 124.608 122.820 0.121 0.000 1.908 116 A HA -0.231 4.466 4.320 0.628 0.000 0.218 116 A C 1.766 179.423 177.584 0.121 0.000 1.181 116 A CA 1.982 54.084 52.037 0.109 0.000 0.627 116 A CB -0.577 18.473 19.000 0.083 0.000 0.818 116 A HN 0.291 nan 8.150 nan 0.000 0.445 117 N N -0.230 118.598 118.700 0.212 0.000 2.084 117 N HA -0.133 4.984 4.740 0.628 0.000 0.190 117 N C 1.828 177.513 175.510 0.291 0.000 1.030 117 N CA 1.655 54.921 53.050 0.361 0.000 0.849 117 N CB -0.343 38.406 38.487 0.436 0.000 1.012 117 N HN 0.552 nan 8.380 nan 0.000 0.423 118 R N 0.898 121.539 120.500 0.236 0.000 2.083 118 R HA -0.107 4.609 4.340 0.628 0.000 0.237 118 R C 1.855 178.215 176.300 0.099 0.000 1.137 118 R CA 1.363 57.572 56.100 0.181 0.000 0.951 118 R CB -0.436 29.987 30.300 0.205 0.000 0.851 118 R HN 0.461 nan 8.270 nan 0.000 0.434 119 E N 0.879 121.141 120.200 0.103 0.000 2.077 119 E HA -0.215 4.511 4.350 0.628 0.000 0.193 119 E C 2.005 178.598 176.600 -0.012 0.000 0.989 119 E CA 1.171 57.595 56.400 0.041 0.000 0.800 119 E CB -0.029 29.729 29.700 0.097 0.000 0.746 119 E HN 0.171 nan 8.360 nan 0.000 0.452 120 K N 0.825 121.158 120.400 -0.111 0.000 2.148 120 K HA -0.087 4.610 4.320 0.628 0.000 0.204 120 K C 2.012 178.493 176.600 -0.198 0.000 1.050 120 K CA 0.995 57.085 56.287 -0.329 0.000 0.942 120 K CB 0.036 31.997 32.500 -0.899 0.000 0.724 120 K HN 0.021 nan 8.250 nan 0.000 0.446 121 M N -0.165 119.454 119.600 0.032 0.000 2.117 121 M HA -0.155 4.702 4.480 0.628 0.000 0.262 121 M C 1.948 178.247 176.300 -0.002 0.000 1.065 121 M CA 1.940 57.383 55.300 0.239 0.000 1.114 121 M CB -0.321 32.475 32.600 0.327 0.000 1.361 121 M HN 0.152 nan 8.290 nan 0.000 0.408 122 T N -0.208 114.312 114.554 -0.056 0.000 2.708 122 T HA -0.232 4.495 4.350 0.628 0.000 0.266 122 T C 1.717 176.295 174.700 -0.202 0.000 1.037 122 T CA 1.552 63.551 62.100 -0.169 0.000 1.146 122 T CB -0.315 68.511 68.868 -0.069 0.000 0.865 122 T HN 0.474 nan 8.240 nan 0.000 0.435 123 Q N 0.303 120.065 119.800 -0.063 0.000 2.096 123 Q HA -0.087 4.629 4.340 0.628 0.000 0.204 123 Q C 2.289 178.304 176.000 0.025 0.000 0.982 123 Q CA 1.401 57.216 55.803 0.021 0.000 0.850 123 Q CB -0.289 28.506 28.738 0.095 0.000 0.901 123 Q HN 0.530 nan 8.270 nan 0.000 0.422 124 I N 0.040 120.635 120.570 0.041 0.000 2.252 124 I HA -0.276 4.271 4.170 0.628 0.000 0.245 124 I C 2.374 178.562 176.117 0.119 0.000 1.102 124 I CA 0.657 62.030 61.300 0.122 0.000 1.385 124 I CB -0.201 37.991 38.000 0.320 0.000 1.064 124 I HN 0.374 nan 8.210 nan 0.000 0.414 125 M N -0.133 119.464 119.600 -0.004 0.000 2.080 125 M HA -0.210 4.646 4.480 0.628 0.000 0.260 125 M C 2.372 178.624 176.300 -0.081 0.000 1.068 125 M CA 2.101 57.361 55.300 -0.067 0.000 1.109 125 M CB -1.042 31.304 32.600 -0.422 0.000 1.342 125 M HN 0.120 nan 8.290 nan 0.000 0.405 126 F N 0.601 120.472 119.950 -0.133 0.000 2.074 126 F HA -0.101 4.805 4.527 0.632 0.000 0.293 126 F C 2.474 178.264 175.800 -0.017 0.000 1.116 126 F CA 1.244 59.154 58.000 -0.150 0.000 1.212 126 F CB -0.919 37.780 39.000 -0.501 0.000 0.998 126 F HN 0.251 nan 8.300 nan 0.000 0.471 127 E N -1.136 119.190 120.200 0.210 0.000 2.216 127 E HA -0.085 4.641 4.350 0.628 0.000 0.192 127 E C 1.805 178.445 176.600 0.066 0.000 0.988 127 E CA 1.446 57.943 56.400 0.161 0.000 0.834 127 E CB -0.076 29.729 29.700 0.174 0.000 0.772 127 E HN 0.302 nan 8.360 nan 0.000 0.479 128 T N -0.651 113.905 114.554 0.003 0.000 3.046 128 T HA 0.094 4.821 4.350 0.628 0.000 0.242 128 T C 1.103 175.653 174.700 -0.250 0.000 1.018 128 T CA 0.275 62.274 62.100 -0.169 0.000 1.131 128 T CB 0.046 68.721 68.868 -0.322 0.000 0.904 128 T HN 0.067 nan 8.240 nan 0.000 0.459 129 F N 1.328 121.343 119.950 0.109 0.000 2.746 129 F HA 0.338 5.247 4.527 0.638 0.000 0.297 129 F C 0.849 176.646 175.800 -0.006 0.000 1.113 129 F CA -0.417 57.619 58.000 0.061 0.000 1.367 129 F CB -0.420 38.593 39.000 0.022 0.000 1.111 129 F HN 0.070 nan 8.300 nan 0.000 0.590 130 N N 0.268 119.070 118.700 0.169 0.000 2.735 130 N HA -0.168 4.949 4.740 0.628 0.000 0.248 130 N C -0.191 175.386 175.510 0.111 0.000 1.083 130 N CA 0.147 53.285 53.050 0.147 0.000 0.703 130 N CB -1.271 37.280 38.487 0.107 0.000 1.005 130 N HN 0.156 nan 8.380 nan 0.000 0.550 131 V N -1.764 118.190 119.914 0.067 0.000 2.999 131 V HA 0.192 4.689 4.120 0.628 0.000 0.307 131 V C -0.753 175.412 176.094 0.117 0.000 1.084 131 V CA -0.576 61.710 62.300 -0.023 0.000 1.155 131 V CB 0.983 32.706 31.823 -0.167 0.000 0.975 131 V HN -0.009 nan 8.190 nan 0.000 0.490 132 P HA 0.259 nan 4.420 nan 0.000 0.227 132 P C 0.266 177.667 177.300 0.168 0.000 1.161 132 P CA 1.408 64.554 63.100 0.077 0.000 0.788 132 P CB 0.427 32.100 31.700 -0.044 0.000 0.822 133 A N -0.424 122.460 122.820 0.106 0.000 2.608 133 A HA 0.746 5.443 4.320 0.628 0.000 0.292 133 A C -0.859 176.781 177.584 0.093 0.000 1.066 133 A CA -0.642 51.506 52.037 0.185 0.000 0.676 133 A CB 1.049 20.041 19.000 -0.013 0.000 1.277 133 A HN 0.095 nan 8.150 nan 0.000 0.413 134 M N -0.209 119.566 119.600 0.292 0.000 2.813 134 M HA 0.911 5.768 4.480 0.628 0.000 0.270 134 M C -1.629 174.978 176.300 0.511 0.000 1.267 134 M CA -0.682 54.791 55.300 0.289 0.000 0.822 134 M CB 1.988 34.456 32.600 -0.220 0.000 1.671 134 M HN 1.153 nan 8.290 nan 0.000 0.468 135 Y N -0.160 120.267 120.300 0.213 0.000 2.558 135 Y HA 0.673 5.600 4.550 0.628 0.000 0.333 135 Y C -2.217 173.718 175.900 0.059 0.000 1.125 135 Y CA -0.742 57.424 58.100 0.110 0.000 1.039 135 Y CB 2.122 40.611 38.460 0.048 0.000 1.331 135 Y HN 0.651 nan 8.280 nan 0.000 0.456 136 V N 4.720 124.428 119.914 -0.343 0.000 2.407 136 V HA 0.872 5.369 4.120 0.628 0.000 0.291 136 V C -0.439 175.561 176.094 -0.157 0.000 1.018 136 V CA -0.330 61.877 62.300 -0.154 0.000 0.842 136 V CB 1.068 32.821 31.823 -0.117 0.000 0.996 136 V HN 0.864 nan 8.190 nan 0.000 0.426 137 A N 5.507 128.355 122.820 0.046 0.000 2.355 137 A HA 0.863 5.560 4.320 0.628 0.000 0.324 137 A C -0.468 177.125 177.584 0.015 0.000 1.117 137 A CA -0.740 51.346 52.037 0.080 0.000 0.785 137 A CB 0.894 19.986 19.000 0.154 0.000 1.254 137 A HN 0.782 nan 8.150 nan 0.000 0.453 138 I N 2.235 122.798 120.570 -0.012 0.000 2.533 138 I HA -0.024 4.522 4.170 0.628 0.000 0.284 138 I C 1.391 177.458 176.117 -0.084 0.000 1.109 138 I CA 0.074 61.343 61.300 -0.051 0.000 1.412 138 I CB 0.928 38.888 38.000 -0.067 0.000 1.396 138 I HN 0.906 nan 8.210 nan 0.000 0.543 139 Q N 4.765 124.521 119.800 -0.074 0.000 2.045 139 Q HA -0.255 4.461 4.340 0.628 0.000 0.206 139 Q C 2.323 178.259 176.000 -0.106 0.000 0.991 139 Q CA 2.348 58.109 55.803 -0.070 0.000 0.851 139 Q CB -0.202 28.509 28.738 -0.044 0.000 0.911 139 Q HN 0.913 nan 8.270 nan 0.000 0.418 140 A N 0.186 122.931 122.820 -0.125 0.000 1.940 140 A HA -0.185 4.512 4.320 0.628 0.000 0.219 140 A C 2.345 179.810 177.584 -0.198 0.000 1.176 140 A CA 1.667 53.625 52.037 -0.132 0.000 0.631 140 A CB -0.819 18.106 19.000 -0.125 0.000 0.814 140 A HN 0.245 nan 8.150 nan 0.000 0.446 141 V N 0.047 119.800 119.914 -0.268 0.000 2.407 141 V HA -0.242 4.255 4.120 0.628 0.000 0.248 141 V C 2.521 178.194 176.094 -0.702 0.000 1.055 141 V CA 1.836 63.833 62.300 -0.506 0.000 1.049 141 V CB -0.726 30.806 31.823 -0.485 0.000 0.662 141 V HN 0.576 nan 8.190 nan 0.000 0.455 142 L N -0.478 120.512 121.223 -0.388 0.000 2.083 142 L HA -0.146 4.571 4.340 0.628 0.000 0.209 142 L C 2.625 179.412 176.870 -0.138 0.000 1.083 142 L CA 1.474 56.176 54.840 -0.230 0.000 0.752 142 L CB -0.583 41.405 42.059 -0.118 0.000 0.899 142 L HN 0.299 nan 8.230 nan 0.000 0.433 143 S N -0.004 115.620 115.700 -0.128 0.000 2.368 143 S HA -0.157 4.690 4.470 0.628 0.000 0.224 143 S C 1.858 176.426 174.600 -0.053 0.000 1.029 143 S CA 1.076 59.240 58.200 -0.059 0.000 0.988 143 S CB -0.227 62.945 63.200 -0.047 0.000 0.838 143 S HN 0.222 nan 8.310 nan 0.000 0.462 144 L N 0.894 122.046 121.223 -0.119 0.000 2.042 144 L HA -0.099 4.617 4.340 0.628 0.000 0.210 144 L C 1.885 178.782 176.870 0.046 0.000 1.076 144 L CA 1.756 56.556 54.840 -0.068 0.000 0.749 144 L CB -0.685 41.297 42.059 -0.129 0.000 0.893 144 L HN 0.445 nan 8.230 nan 0.000 0.432 145 Y N -1.114 119.145 120.300 -0.069 0.000 2.224 145 Y HA -0.284 4.639 4.550 0.622 0.000 0.289 145 Y C 2.484 178.346 175.900 -0.064 0.000 1.146 145 Y CA 0.292 58.343 58.100 -0.082 0.000 1.182 145 Y CB -0.389 38.003 38.460 -0.113 0.000 0.983 145 Y HN 0.369 nan 8.280 nan 0.000 0.524 146 A N -0.069 122.818 122.820 0.112 0.000 2.019 146 A HA -0.191 4.506 4.320 0.628 0.000 0.219 146 A C 2.119 179.732 177.584 0.049 0.000 1.164 146 A CA 1.731 53.805 52.037 0.060 0.000 0.644 146 A CB -0.760 18.269 19.000 0.049 0.000 0.805 146 A HN 0.429 nan 8.150 nan 0.000 0.449 147 S N -1.212 114.516 115.700 0.047 0.000 2.660 147 S HA 0.395 5.241 4.470 0.628 0.000 0.227 147 S C 1.107 175.728 174.600 0.034 0.000 0.948 147 S CA 0.774 58.996 58.200 0.037 0.000 0.948 147 S CB -0.780 62.437 63.200 0.030 0.000 0.779 147 S HN 1.913 nan 8.310 nan 0.000 0.487 148 G N 1.044 109.866 108.800 0.037 0.000 2.295 148 G HA2 -0.256 4.081 3.960 0.628 0.000 0.287 148 G HA3 -0.256 4.081 3.960 0.628 0.000 0.287 148 G C -0.143 174.771 174.900 0.024 0.000 1.055 148 G CA 0.075 45.186 45.100 0.019 0.000 0.922 148 G HN 0.676 nan 8.290 nan 0.000 0.503 149 R N -1.447 119.084 120.500 0.052 0.000 2.698 149 R HA 0.638 5.355 4.340 0.628 0.000 0.275 149 R C 1.251 177.603 176.300 0.087 0.000 1.001 149 R CA -0.097 56.031 56.100 0.047 0.000 0.896 149 R CB 1.251 31.574 30.300 0.038 0.000 1.218 149 R HN 0.318 nan 8.270 nan 0.000 0.462 150 T N -2.949 111.627 114.554 0.037 0.000 2.985 150 T HA 0.189 4.915 4.350 0.628 0.000 0.254 150 T C 0.377 175.069 174.700 -0.014 0.000 1.021 150 T CA 0.156 62.280 62.100 0.040 0.000 0.957 150 T CB 0.554 69.400 68.868 -0.036 0.000 1.047 150 T HN 0.362 nan 8.240 nan 0.000 0.511 151 T N 0.888 115.434 114.554 -0.015 0.000 2.881 151 T HA 0.721 5.447 4.350 0.628 0.000 0.290 151 T C -0.293 174.428 174.700 0.035 0.000 1.000 151 T CA -0.134 61.968 62.100 0.003 0.000 0.978 151 T CB 1.611 70.471 68.868 -0.013 0.000 0.997 151 T HN 0.736 nan 8.240 nan 0.000 0.443 152 G N 1.542 110.367 108.800 0.042 0.000 2.320 152 G HA2 0.442 4.778 3.960 0.628 0.000 0.297 152 G HA3 0.442 4.778 3.960 0.628 0.000 0.297 152 G C -2.137 172.766 174.900 0.005 0.000 1.344 152 G CA -0.815 44.301 45.100 0.027 0.000 0.851 152 G HN 0.854 nan 8.290 nan 0.000 0.567 153 I N 0.799 121.364 120.570 -0.007 0.000 2.410 153 I HA 0.645 5.191 4.170 0.628 0.000 0.286 153 I C -0.550 175.558 176.117 -0.016 0.000 1.009 153 I CA -0.991 60.293 61.300 -0.026 0.000 1.111 153 I CB 1.485 39.455 38.000 -0.049 0.000 1.262 153 I HN 0.341 nan 8.210 nan 0.000 0.443 154 V N 7.944 127.843 119.914 -0.025 0.000 2.465 154 V HA 0.234 4.731 4.120 0.628 0.000 0.279 154 V C -0.128 175.961 176.094 -0.008 0.000 1.045 154 V CA -0.571 61.717 62.300 -0.020 0.000 0.938 154 V CB 1.442 33.240 31.823 -0.041 0.000 0.986 154 V HN 0.561 nan 8.190 nan 0.000 0.467 155 L N 4.987 126.211 121.223 0.002 0.000 2.283 155 L HA 0.540 5.256 4.340 0.628 0.000 0.281 155 L C -0.419 176.454 176.870 0.005 0.000 1.033 155 L CA 0.238 55.080 54.840 0.004 0.000 0.848 155 L CB 0.817 42.881 42.059 0.008 0.000 1.226 155 L HN 0.616 nan 8.230 nan 0.000 0.429 156 D N 2.695 123.105 120.400 0.018 0.000 2.280 156 D HA 0.383 5.400 4.640 0.628 0.000 0.236 156 D C -1.264 175.048 176.300 0.021 0.000 1.082 156 D CA 0.139 54.151 54.000 0.020 0.000 0.834 156 D CB 1.642 42.461 40.800 0.033 0.000 1.100 156 D HN 0.431 nan 8.370 nan 0.000 0.486 157 S N 2.219 117.918 115.700 -0.003 0.000 2.733 157 S HA 0.703 5.550 4.470 0.628 0.000 0.294 157 S C 0.045 174.629 174.600 -0.028 0.000 1.149 157 S CA -0.485 57.703 58.200 -0.020 0.000 1.034 157 S CB 0.884 64.071 63.200 -0.023 0.000 1.015 157 S HN 0.536 nan 8.310 nan 0.000 0.486 158 G N 2.573 111.354 108.800 -0.032 0.000 3.341 158 G HA2 0.262 4.599 3.960 0.628 0.000 0.177 158 G HA3 0.262 4.599 3.960 0.628 0.000 0.177 158 G C 0.172 175.039 174.900 -0.054 0.000 1.236 158 G CA -0.014 45.060 45.100 -0.044 0.000 0.888 158 G HN 0.618 nan 8.290 nan 0.000 0.644 159 D N -1.537 118.825 120.400 -0.064 0.000 2.301 159 D HA 0.166 5.183 4.640 0.628 0.000 0.206 159 D C 2.006 178.242 176.300 -0.106 0.000 0.979 159 D CA 1.396 55.347 54.000 -0.081 0.000 0.874 159 D CB 0.122 40.869 40.800 -0.088 0.000 0.968 159 D HN 0.377 nan 8.370 nan 0.000 0.510 160 G N -0.565 108.173 108.800 -0.103 0.000 2.727 160 G HA2 0.321 4.657 3.960 0.628 0.000 0.207 160 G HA3 0.321 4.657 3.960 0.628 0.000 0.207 160 G C -0.192 174.643 174.900 -0.108 0.000 1.060 160 G CA 0.152 45.179 45.100 -0.121 0.000 0.814 160 G HN 0.199 nan 8.290 nan 0.000 0.576 161 V N 0.091 119.947 119.914 -0.096 0.000 3.147 161 V HA 0.735 5.232 4.120 0.628 0.000 0.306 161 V C -1.464 174.537 176.094 -0.155 0.000 1.209 161 V CA -0.401 61.812 62.300 -0.145 0.000 1.023 161 V CB 2.391 34.118 31.823 -0.159 0.000 1.059 161 V HN 0.023 nan 8.190 nan 0.000 0.435 162 T N 3.699 118.107 114.554 -0.244 0.000 2.824 162 T HA 0.695 5.422 4.350 0.628 0.000 0.282 162 T C -1.322 173.201 174.700 -0.294 0.000 0.993 162 T CA -0.191 61.796 62.100 -0.188 0.000 0.967 162 T CB 0.937 69.717 68.868 -0.147 0.000 0.960 162 T HN 0.809 nan 8.240 nan 0.000 0.441 163 H N 1.321 120.354 119.070 -0.061 0.000 2.690 163 H HA 0.446 5.379 4.556 0.628 0.000 0.368 163 H C -0.389 174.903 175.328 -0.061 0.000 1.150 163 H CA -0.734 55.279 56.048 -0.059 0.000 1.174 163 H CB 1.360 31.092 29.762 -0.051 0.000 1.684 163 H HN 0.506 nan 8.280 nan 0.000 0.538 164 N N 1.418 120.163 118.700 0.075 0.000 2.469 164 N HA 0.385 5.501 4.740 0.628 0.000 0.253 164 N C -1.473 174.035 175.510 -0.003 0.000 0.970 164 N CA -0.413 52.643 53.050 0.009 0.000 0.940 164 N CB 1.566 40.036 38.487 -0.028 0.000 1.128 164 N HN 0.109 nan 8.380 nan 0.000 0.503 165 V N 3.766 123.666 119.914 -0.023 0.000 2.380 165 V HA 0.401 4.897 4.120 0.628 0.000 0.286 165 V C -2.363 173.700 176.094 -0.052 0.000 1.015 165 V CA -1.826 60.445 62.300 -0.048 0.000 0.834 165 V CB 1.291 33.073 31.823 -0.069 0.000 1.009 165 V HN 0.530 nan 8.190 nan 0.000 0.428 166 P HA 0.515 nan 4.420 nan 0.000 0.286 166 P C -0.703 176.593 177.300 -0.006 0.000 1.269 166 P CA -0.056 63.016 63.100 -0.047 0.000 0.787 166 P CB 0.946 32.594 31.700 -0.086 0.000 0.920 167 I N 3.530 124.114 120.570 0.024 0.000 2.545 167 I HA 0.410 4.957 4.170 0.628 0.000 0.292 167 I C -0.882 175.322 176.117 0.145 0.000 1.040 167 I CA -0.976 60.357 61.300 0.055 0.000 1.068 167 I CB 2.054 40.038 38.000 -0.026 0.000 1.251 167 I HN 0.312 nan 8.210 nan 0.000 0.424 168 Y N 4.962 125.293 120.300 0.051 0.000 2.338 168 Y HA 0.270 5.198 4.550 0.629 0.000 0.333 168 Y C 0.103 176.070 175.900 0.111 0.000 0.968 168 Y CA -0.495 57.646 58.100 0.069 0.000 1.123 168 Y CB 1.193 39.695 38.460 0.070 0.000 1.165 168 Y HN 0.673 nan 8.280 nan 0.000 0.452 169 E N 4.470 124.375 120.200 -0.493 0.000 2.269 169 E HA -0.302 4.425 4.350 0.628 0.000 0.223 169 E C 1.012 177.569 176.600 -0.073 0.000 1.244 169 E CA 1.041 57.239 56.400 -0.337 0.000 0.713 169 E CB -1.363 28.063 29.700 -0.457 0.000 1.178 169 E HN 1.231 nan 8.360 nan 0.000 0.370 170 G N -1.175 107.577 108.800 -0.080 0.000 2.241 170 G HA2 -0.338 3.999 3.960 0.628 0.000 0.244 170 G HA3 -0.338 3.999 3.960 0.628 0.000 0.244 170 G C -0.189 174.408 174.900 -0.505 0.000 0.998 170 G CA 0.399 45.378 45.100 -0.201 0.000 0.621 170 G HN 0.307 nan 8.290 nan 0.000 0.519 171 Y N 0.878 121.224 120.300 0.077 0.000 2.446 171 Y HA 0.733 5.661 4.550 0.630 0.000 0.345 171 Y C 0.626 176.559 175.900 0.055 0.000 0.984 171 Y CA -0.540 57.600 58.100 0.066 0.000 1.058 171 Y CB 1.854 40.364 38.460 0.083 0.000 1.220 171 Y HN 0.458 nan 8.280 nan 0.000 0.455 172 A N 2.800 125.717 122.820 0.163 0.000 2.386 172 A HA 0.537 5.233 4.320 0.628 0.000 0.248 172 A C -0.703 176.953 177.584 0.120 0.000 1.082 172 A CA -0.363 51.726 52.037 0.086 0.000 0.789 172 A CB 0.036 19.051 19.000 0.026 0.000 1.025 172 A HN 0.798 nan 8.150 nan 0.000 0.490 173 L N 3.083 124.350 121.223 0.073 0.000 2.360 173 L HA 0.272 4.988 4.340 0.628 0.000 0.265 173 L C -1.771 175.114 176.870 0.025 0.000 1.066 173 L CA -1.505 53.391 54.840 0.094 0.000 0.929 173 L CB 1.366 43.457 42.059 0.053 0.000 1.306 173 L HN 0.527 nan 8.230 nan 0.000 0.434 174 P HA -0.259 nan 4.420 nan 0.000 0.216 174 P C 1.468 178.787 177.300 0.032 0.000 1.154 174 P CA 1.515 64.642 63.100 0.045 0.000 0.865 174 P CB -0.099 31.640 31.700 0.065 0.000 0.789 175 H N -0.818 118.245 119.070 -0.013 0.000 2.518 175 H HA 0.133 5.066 4.556 0.628 0.000 0.289 175 H C 1.329 176.641 175.328 -0.027 0.000 1.051 175 H CA 1.563 57.599 56.048 -0.020 0.000 1.280 175 H CB -0.687 29.061 29.762 -0.024 0.000 1.380 175 H HN 0.105 nan 8.280 nan 0.000 0.566 176 A N 1.358 123.791 122.820 -0.644 0.000 2.303 176 A HA 0.276 4.972 4.320 0.628 0.000 0.217 176 A C 1.220 178.666 177.584 -0.230 0.000 1.205 176 A CA -0.503 51.230 52.037 -0.507 0.000 0.875 176 A CB -0.060 18.585 19.000 -0.591 0.000 0.910 176 A HN 0.250 nan 8.150 nan 0.000 0.501 177 I N 1.948 122.431 120.570 -0.145 0.000 2.710 177 I HA 0.018 4.565 4.170 0.628 0.000 0.286 177 I C -0.012 176.085 176.117 -0.033 0.000 1.181 177 I CA 0.481 61.742 61.300 -0.064 0.000 1.430 177 I CB 0.506 38.491 38.000 -0.026 0.000 1.367 177 I HN 0.233 nan 8.210 nan 0.000 0.577 178 M N 6.809 126.402 119.600 -0.013 0.000 2.528 178 M HA 0.529 5.386 4.480 0.628 0.000 0.321 178 M C -0.431 175.872 176.300 0.006 0.000 1.153 178 M CA -0.493 54.794 55.300 -0.021 0.000 0.951 178 M CB 1.928 34.495 32.600 -0.055 0.000 1.705 178 M HN 0.537 nan 8.290 nan 0.000 0.451 179 R N 1.563 122.032 120.500 -0.052 0.000 2.725 179 R HA 0.785 5.502 4.340 0.628 0.000 0.277 179 R C -2.145 174.046 176.300 -0.182 0.000 0.987 179 R CA -0.776 55.222 56.100 -0.170 0.000 0.901 179 R CB 2.252 32.461 30.300 -0.151 0.000 1.207 179 R HN 0.571 nan 8.270 nan 0.000 0.463 180 L N 3.160 124.235 121.223 -0.246 0.000 2.441 180 L HA 0.369 5.085 4.340 0.628 0.000 0.270 180 L C -1.264 175.487 176.870 -0.199 0.000 0.973 180 L CA -0.298 54.429 54.840 -0.188 0.000 0.842 180 L CB 1.930 43.886 42.059 -0.171 0.000 1.239 180 L HN 0.597 nan 8.230 nan 0.000 0.406 181 D N 5.854 126.159 120.400 -0.158 0.000 2.848 181 D HA 0.209 5.225 4.640 0.628 0.000 0.232 181 D C -0.604 175.621 176.300 -0.124 0.000 1.107 181 D CA 0.811 54.728 54.000 -0.138 0.000 1.020 181 D CB -0.189 40.547 40.800 -0.106 0.000 1.148 181 D HN 0.386 nan 8.370 nan 0.000 0.453 182 L N 0.344 121.486 121.223 -0.134 0.000 2.528 182 L HA 0.608 5.324 4.340 0.628 0.000 0.267 182 L C -1.169 175.635 176.870 -0.111 0.000 0.961 182 L CA -0.286 54.482 54.840 -0.120 0.000 0.866 182 L CB 1.214 43.194 42.059 -0.133 0.000 1.248 182 L HN 0.145 nan 8.230 nan 0.000 0.404 183 A N 2.835 125.602 122.820 -0.087 0.000 3.136 183 A HA 0.695 5.392 4.320 0.628 0.000 0.299 183 A C 0.877 178.443 177.584 -0.030 0.000 1.197 183 A CA 0.174 52.174 52.037 -0.062 0.000 0.640 183 A CB 0.084 19.039 19.000 -0.075 0.000 1.440 183 A HN 0.745 nan 8.150 nan 0.000 0.614 184 G N -0.252 108.537 108.800 -0.018 0.000 2.513 184 G HA2 -0.268 4.069 3.960 0.628 0.000 0.219 184 G HA3 -0.268 4.069 3.960 0.628 0.000 0.219 184 G C 1.479 176.371 174.900 -0.013 0.000 1.160 184 G CA 1.577 46.679 45.100 0.004 0.000 0.767 184 G HN 0.751 nan 8.290 nan 0.000 0.571 185 R N 0.369 120.836 120.500 -0.056 0.000 2.105 185 R HA -0.092 4.625 4.340 0.628 0.000 0.239 185 R C 2.115 178.389 176.300 -0.043 0.000 1.135 185 R CA 1.731 57.788 56.100 -0.072 0.000 0.967 185 R CB -0.274 29.943 30.300 -0.139 0.000 0.861 185 R HN 0.395 nan 8.270 nan 0.000 0.442 186 D N 0.103 120.478 120.400 -0.041 0.000 2.144 186 D HA -0.148 4.869 4.640 0.628 0.000 0.200 186 D C 1.758 178.074 176.300 0.027 0.000 0.978 186 D CA 0.861 54.846 54.000 -0.024 0.000 0.833 186 D CB 0.116 40.883 40.800 -0.055 0.000 0.961 186 D HN 0.169 nan 8.370 nan 0.000 0.470 187 L N 0.911 122.157 121.223 0.039 0.000 2.109 187 L HA -0.068 4.649 4.340 0.628 0.000 0.207 187 L C 2.527 179.451 176.870 0.091 0.000 1.086 187 L CA 1.429 56.327 54.840 0.096 0.000 0.760 187 L CB -0.918 41.211 42.059 0.115 0.000 0.910 187 L HN -0.051 nan 8.230 nan 0.000 0.437 188 T N -1.096 113.480 114.554 0.036 0.000 2.857 188 T HA -0.123 4.604 4.350 0.628 0.000 0.266 188 T C 1.428 176.117 174.700 -0.018 0.000 1.048 188 T CA 1.214 63.304 62.100 -0.015 0.000 1.139 188 T CB -0.130 68.714 68.868 -0.039 0.000 0.874 188 T HN 0.268 nan 8.240 nan 0.000 0.455 189 D N 0.222 120.633 120.400 0.018 0.000 2.117 189 D HA -0.072 4.944 4.640 0.628 0.000 0.197 189 D C 1.722 178.075 176.300 0.088 0.000 0.987 189 D CA 0.910 54.931 54.000 0.035 0.000 0.829 189 D CB -0.347 40.476 40.800 0.038 0.000 0.961 189 D HN 0.357 nan 8.370 nan 0.000 0.460 190 Y N 1.397 121.678 120.300 -0.032 0.000 2.145 190 Y HA -0.153 4.773 4.550 0.627 0.000 0.286 190 Y C 2.134 178.014 175.900 -0.034 0.000 1.145 190 Y CA 0.849 58.936 58.100 -0.022 0.000 1.148 190 Y CB -0.642 37.812 38.460 -0.011 0.000 0.981 190 Y HN -0.080 nan 8.280 nan 0.000 0.507 191 L N 0.329 121.476 121.223 -0.128 0.000 2.046 191 L HA -0.215 4.502 4.340 0.628 0.000 0.208 191 L C 2.547 179.286 176.870 -0.219 0.000 1.077 191 L CA 2.254 56.941 54.840 -0.255 0.000 0.747 191 L CB -0.875 41.079 42.059 -0.176 0.000 0.896 191 L HN 0.437 nan 8.230 nan 0.000 0.432 192 M N -0.921 118.582 119.600 -0.162 0.000 2.149 192 M HA -0.276 4.581 4.480 0.628 0.000 0.261 192 M C 2.342 178.643 176.300 0.001 0.000 1.064 192 M CA 1.995 57.216 55.300 -0.132 0.000 1.102 192 M CB -0.155 32.386 32.600 -0.098 0.000 1.369 192 M HN 0.301 nan 8.290 nan 0.000 0.408 193 K N 0.822 121.211 120.400 -0.017 0.000 2.025 193 K HA -0.165 4.531 4.320 0.628 0.000 0.207 193 K C 1.805 178.387 176.600 -0.031 0.000 1.049 193 K CA 1.957 58.251 56.287 0.012 0.000 0.933 193 K CB -0.445 32.088 32.500 0.055 0.000 0.714 193 K HN 0.649 nan 8.250 nan 0.000 0.438 194 I N -1.166 119.306 120.570 -0.163 0.000 2.493 194 I HA -0.160 4.386 4.170 0.628 0.000 0.254 194 I C 1.528 177.624 176.117 -0.036 0.000 1.160 194 I CA 0.766 61.968 61.300 -0.163 0.000 1.445 194 I CB -0.285 37.505 38.000 -0.351 0.000 1.086 194 I HN 0.033 nan 8.210 nan 0.000 0.433 195 L N 1.353 122.588 121.223 0.021 0.000 2.179 195 L HA -0.033 4.684 4.340 0.628 0.000 0.208 195 L C 2.639 179.720 176.870 0.351 0.000 1.096 195 L CA 1.782 56.743 54.840 0.201 0.000 0.779 195 L CB -1.223 40.942 42.059 0.176 0.000 0.922 195 L HN 0.228 nan 8.230 nan 0.000 0.443 196 T N -1.213 113.496 114.554 0.257 0.000 2.821 196 T HA -0.180 4.546 4.350 0.628 0.000 0.267 196 T C 1.780 176.530 174.700 0.083 0.000 1.046 196 T CA 1.175 63.390 62.100 0.192 0.000 1.139 196 T CB -0.064 68.894 68.868 0.150 0.000 0.871 196 T HN 0.316 nan 8.240 nan 0.000 0.454 197 E N 0.747 120.981 120.200 0.057 0.000 2.118 197 E HA -0.095 4.632 4.350 0.628 0.000 0.195 197 E C 2.073 178.665 176.600 -0.013 0.000 0.992 197 E CA 0.867 57.274 56.400 0.011 0.000 0.804 197 E CB -0.028 29.672 29.700 -0.000 0.000 0.741 197 E HN 0.279 nan 8.360 nan 0.000 0.458 198 R N -0.571 119.938 120.500 0.016 0.000 2.328 198 R HA 0.061 4.778 4.340 0.628 0.000 0.206 198 R C 0.144 176.289 176.300 -0.260 0.000 0.990 198 R CA 0.446 56.520 56.100 -0.043 0.000 1.085 198 R CB 0.263 30.617 30.300 0.090 0.000 0.998 198 R HN 0.190 nan 8.270 nan 0.000 0.484 199 G N 0.632 109.294 108.800 -0.230 0.000 2.546 199 G HA2 -0.274 4.063 3.960 0.628 0.000 0.285 199 G HA3 -0.274 4.063 3.960 0.628 0.000 0.285 199 G C -0.882 173.585 174.900 -0.722 0.000 1.105 199 G CA -0.359 44.517 45.100 -0.374 0.000 1.189 199 G HN 0.249 nan 8.290 nan 0.000 0.534 200 Y N -0.827 119.414 120.300 -0.099 0.000 2.677 200 Y HA 0.841 5.768 4.550 0.629 0.000 0.334 200 Y C 0.334 176.017 175.900 -0.362 0.000 1.154 200 Y CA -0.763 57.192 58.100 -0.242 0.000 1.070 200 Y CB 2.063 40.395 38.460 -0.214 0.000 1.294 200 Y HN 0.580 nan 8.280 nan 0.000 0.475 201 S N -0.033 115.369 115.700 -0.496 0.000 2.546 201 S HA 0.730 5.577 4.470 0.628 0.000 0.272 201 S C -1.378 172.683 174.600 -0.899 0.000 1.140 201 S CA -0.455 57.448 58.200 -0.495 0.000 0.920 201 S CB 0.380 63.460 63.200 -0.200 0.000 1.083 201 S HN 0.526 nan 8.310 nan 0.000 0.476 202 F N 2.027 121.999 119.950 0.038 0.000 1.997 202 F HA 0.368 5.272 4.527 0.629 0.000 0.217 202 F C 1.252 177.063 175.800 0.018 0.000 1.228 202 F CA -0.147 57.865 58.000 0.020 0.000 1.297 202 F CB -0.743 38.257 39.000 0.001 0.000 1.821 202 F HN 0.328 nan 8.300 nan 0.000 0.270 203 V N 1.916 122.015 119.914 0.308 0.000 5.176 203 V HA -0.287 4.209 4.120 0.628 0.000 0.252 203 V C 0.428 176.587 176.094 0.110 0.000 0.665 203 V CA 1.319 63.712 62.300 0.156 0.000 0.654 203 V CB -3.039 28.856 31.823 0.119 0.000 0.440 203 V HN 0.872 nan 8.190 nan 0.000 0.806 204 T N -5.278 109.347 114.554 0.117 0.000 3.425 204 T HA 0.315 5.042 4.350 0.628 0.000 0.225 204 T C 0.835 175.572 174.700 0.062 0.000 0.992 204 T CA 0.882 63.028 62.100 0.077 0.000 1.174 204 T CB 1.783 70.695 68.868 0.073 0.000 1.240 204 T HN 0.402 nan 8.240 nan 0.000 0.350 205 T N 0.351 114.946 114.554 0.069 0.000 3.709 205 T HA 0.416 5.143 4.350 0.628 0.000 0.211 205 T C 1.896 176.627 174.700 0.053 0.000 0.778 205 T CA 0.316 62.446 62.100 0.049 0.000 1.032 205 T CB -1.006 67.881 68.868 0.031 0.000 0.952 205 T HN 0.417 nan 8.240 nan 0.000 0.338 206 A N 1.113 123.967 122.820 0.057 0.000 2.070 206 A HA -0.004 4.693 4.320 0.628 0.000 0.220 206 A C 1.833 179.474 177.584 0.095 0.000 1.159 206 A CA 1.961 54.036 52.037 0.064 0.000 0.656 206 A CB -0.495 18.541 19.000 0.059 0.000 0.800 206 A HN 0.635 nan 8.150 nan 0.000 0.453 207 E N -1.297 118.984 120.200 0.134 0.000 2.216 207 E HA 0.007 4.734 4.350 0.628 0.000 0.192 207 E C 2.231 178.924 176.600 0.155 0.000 0.973 207 E CA 0.012 56.562 56.400 0.251 0.000 0.851 207 E CB -0.036 29.873 29.700 0.348 0.000 0.804 207 E HN 0.319 nan 8.360 nan 0.000 0.477 208 R N 1.228 121.782 120.500 0.090 0.000 2.148 208 R HA -0.119 4.597 4.340 0.628 0.000 0.223 208 R C 1.720 177.983 176.300 -0.061 0.000 1.088 208 R CA 1.100 57.193 56.100 -0.011 0.000 0.985 208 R CB 0.084 30.403 30.300 0.031 0.000 0.880 208 R HN 0.144 nan 8.270 nan 0.000 0.451 209 E N 0.094 120.288 120.200 -0.010 0.000 2.150 209 E HA -0.101 4.625 4.350 0.628 0.000 0.193 209 E C 1.823 178.400 176.600 -0.038 0.000 0.985 209 E CA 0.834 57.229 56.400 -0.009 0.000 0.814 209 E CB 0.066 29.782 29.700 0.026 0.000 0.752 209 E HN 0.161 nan 8.360 nan 0.000 0.466 210 I N 0.174 120.716 120.570 -0.046 0.000 2.353 210 I HA -0.177 4.369 4.170 0.628 0.000 0.248 210 I C 2.156 178.095 176.117 -0.296 0.000 1.119 210 I CA 0.748 61.999 61.300 -0.082 0.000 1.417 210 I CB -0.768 37.255 38.000 0.039 0.000 1.078 210 I HN 0.103 nan 8.210 nan 0.000 0.421 211 V N 0.838 120.506 119.914 -0.411 0.000 2.358 211 V HA -0.230 4.266 4.120 0.628 0.000 0.246 211 V C 2.709 178.622 176.094 -0.302 0.000 1.047 211 V CA 1.707 63.701 62.300 -0.509 0.000 1.035 211 V CB -0.808 30.638 31.823 -0.627 0.000 0.658 211 V HN 0.361 nan 8.190 nan 0.000 0.452 212 R N 0.217 120.598 120.500 -0.198 0.000 2.091 212 R HA -0.245 4.472 4.340 0.628 0.000 0.238 212 R C 2.080 178.318 176.300 -0.104 0.000 1.136 212 R CA 2.264 58.295 56.100 -0.116 0.000 0.959 212 R CB -0.407 29.851 30.300 -0.070 0.000 0.856 212 R HN 0.574 nan 8.270 nan 0.000 0.437 213 D N -0.161 120.172 120.400 -0.112 0.000 2.178 213 D HA -0.093 4.924 4.640 0.628 0.000 0.202 213 D C 1.787 178.013 176.300 -0.123 0.000 0.974 213 D CA 1.053 55.017 54.000 -0.060 0.000 0.841 213 D CB 0.075 40.889 40.800 0.024 0.000 0.953 213 D HN 0.313 nan 8.370 nan 0.000 0.478 214 I N 0.118 120.487 120.570 -0.335 0.000 2.315 214 I HA -0.192 4.355 4.170 0.628 0.000 0.248 214 I C 2.447 178.476 176.117 -0.146 0.000 1.117 214 I CA 0.815 61.868 61.300 -0.412 0.000 1.404 214 I CB -0.233 37.415 38.000 -0.586 0.000 1.071 214 I HN 0.014 nan 8.210 nan 0.000 0.419 215 K N 1.417 121.752 120.400 -0.109 0.000 2.026 215 K HA -0.210 4.487 4.320 0.628 0.000 0.208 215 K C 1.842 178.496 176.600 0.090 0.000 1.048 215 K CA 1.706 58.005 56.287 0.019 0.000 0.929 215 K CB -0.024 32.492 32.500 0.027 0.000 0.713 215 K HN 0.344 nan 8.250 nan 0.000 0.439 216 E N -0.188 120.019 120.200 0.012 0.000 2.347 216 E HA -0.134 4.593 4.350 0.628 0.000 0.196 216 E C 1.706 178.321 176.600 0.024 0.000 1.008 216 E CA 0.861 57.248 56.400 -0.022 0.000 0.852 216 E CB 0.241 29.910 29.700 -0.053 0.000 0.783 216 E HN 0.211 nan 8.360 nan 0.000 0.505 217 K N -0.472 119.963 120.400 0.058 0.000 2.313 217 K HA 0.070 4.767 4.320 0.628 0.000 0.197 217 K C 1.206 177.881 176.600 0.126 0.000 1.061 217 K CA 0.185 56.529 56.287 0.094 0.000 0.980 217 K CB 0.526 33.109 32.500 0.138 0.000 0.888 217 K HN -0.066 nan 8.250 nan 0.000 0.502 218 L N 0.009 121.310 121.223 0.130 0.000 2.609 218 L HA 0.185 4.902 4.340 0.628 0.000 0.230 218 L C 0.037 177.051 176.870 0.239 0.000 1.087 218 L CA 0.287 55.226 54.840 0.164 0.000 0.874 218 L CB 0.151 42.283 42.059 0.123 0.000 1.114 218 L HN 0.046 nan 8.230 nan 0.000 0.488 219 C N 0.592 120.035 119.300 0.239 0.000 2.605 219 C HA 0.461 5.297 4.460 0.628 0.000 0.404 219 C C 0.088 175.334 174.990 0.427 0.000 1.284 219 C CA -0.468 58.707 59.018 0.261 0.000 2.199 219 C CB -0.790 27.084 27.740 0.223 0.000 2.647 219 C HN 0.477 nan 8.230 nan 0.000 0.604 220 Y N -0.805 119.610 120.300 0.191 0.000 2.656 220 Y HA 0.702 5.628 4.550 0.627 0.000 0.334 220 Y C -1.241 174.734 175.900 0.126 0.000 1.179 220 Y CA -1.348 56.869 58.100 0.194 0.000 1.050 220 Y CB 0.416 38.974 38.460 0.163 0.000 1.308 220 Y HN 0.287 nan 8.280 nan 0.000 0.456 221 V N 2.779 122.819 119.914 0.211 0.000 2.407 221 V HA 0.727 5.224 4.120 0.628 0.000 0.278 221 V C 0.387 176.547 176.094 0.109 0.000 1.037 221 V CA -0.298 62.036 62.300 0.057 0.000 0.900 221 V CB 0.873 32.749 31.823 0.090 0.000 0.983 221 V HN 1.031 nan 8.190 nan 0.000 0.459 222 A N 4.134 126.940 122.820 -0.024 0.000 2.388 222 A HA 0.447 5.143 4.320 0.628 0.000 0.257 222 A C 0.819 178.342 177.584 -0.102 0.000 1.095 222 A CA -0.271 51.731 52.037 -0.058 0.000 0.791 222 A CB 0.418 19.275 19.000 -0.238 0.000 1.029 222 A HN 0.858 nan 8.150 nan 0.000 0.489 223 L N 1.190 122.363 121.223 -0.085 0.000 2.072 223 L HA 0.071 4.787 4.340 0.628 0.000 0.205 223 L C 0.562 177.353 176.870 -0.131 0.000 1.079 223 L CA 2.300 57.073 54.840 -0.111 0.000 0.752 223 L CB -0.239 41.775 42.059 -0.075 0.000 0.906 223 L HN 0.815 nan 8.230 nan 0.000 0.436 224 D N -2.109 118.221 120.400 -0.115 0.000 2.473 224 D HA 0.092 5.108 4.640 0.628 0.000 0.253 224 D C 0.681 176.934 176.300 -0.079 0.000 1.233 224 D CA -0.428 53.520 54.000 -0.087 0.000 0.908 224 D CB 0.530 41.281 40.800 -0.081 0.000 1.170 224 D HN 0.073 nan 8.370 nan 0.000 0.558 225 F N 3.157 123.025 119.950 -0.137 0.000 2.120 225 F HA -0.150 4.754 4.527 0.628 0.000 0.300 225 F C 1.685 177.484 175.800 -0.001 0.000 1.095 225 F CA 1.786 59.750 58.000 -0.061 0.000 1.249 225 F CB 0.170 39.184 39.000 0.023 0.000 0.995 225 F HN 0.499 nan 8.300 nan 0.000 0.480 226 E N -0.295 119.849 120.200 -0.093 0.000 2.051 226 E HA -0.226 4.500 4.350 0.628 0.000 0.192 226 E C 2.082 178.574 176.600 -0.180 0.000 0.991 226 E CA 1.193 57.511 56.400 -0.137 0.000 0.799 226 E CB -0.416 29.278 29.700 -0.009 0.000 0.748 226 E HN 0.467 nan 8.360 nan 0.000 0.449 227 N N 0.713 119.325 118.700 -0.145 0.000 2.120 227 N HA -0.158 4.959 4.740 0.628 0.000 0.188 227 N C 1.728 177.117 175.510 -0.203 0.000 1.024 227 N CA 0.860 53.826 53.050 -0.139 0.000 0.852 227 N CB -0.005 38.416 38.487 -0.110 0.000 1.003 227 N HN 0.166 nan 8.380 nan 0.000 0.424 228 E N 0.723 120.720 120.200 -0.338 0.000 2.077 228 E HA -0.109 4.617 4.350 0.628 0.000 0.193 228 E C 2.019 178.429 176.600 -0.316 0.000 0.989 228 E CA 0.655 56.743 56.400 -0.520 0.000 0.800 228 E CB -0.152 28.852 29.700 -1.161 0.000 0.746 228 E HN 0.344 nan 8.360 nan 0.000 0.452 229 M N 0.079 119.520 119.600 -0.266 0.000 2.117 229 M HA -0.099 4.758 4.480 0.628 0.000 0.262 229 M C 2.319 178.599 176.300 -0.033 0.000 1.065 229 M CA 1.235 56.502 55.300 -0.055 0.000 1.114 229 M CB -1.105 31.337 32.600 -0.264 0.000 1.361 229 M HN 0.035 nan 8.290 nan 0.000 0.408 230 A N -0.336 122.436 122.820 -0.080 0.000 1.898 230 A HA -0.126 4.570 4.320 0.628 0.000 0.216 230 A C 2.310 179.877 177.584 -0.028 0.000 1.181 230 A CA 2.187 54.196 52.037 -0.047 0.000 0.620 230 A CB -1.077 17.890 19.000 -0.055 0.000 0.819 230 A HN 0.470 nan 8.150 nan 0.000 0.442 231 T N 0.378 114.906 114.554 -0.043 0.000 2.708 231 T HA -0.035 4.692 4.350 0.628 0.000 0.266 231 T C 2.185 176.901 174.700 0.026 0.000 1.037 231 T CA 1.628 63.715 62.100 -0.022 0.000 1.146 231 T CB -0.449 68.389 68.868 -0.050 0.000 0.865 231 T HN 0.584 nan 8.240 nan 0.000 0.435 232 A N 1.043 123.909 122.820 0.078 0.000 2.070 232 A HA 0.256 4.952 4.320 0.628 0.000 0.220 232 A C 2.456 180.081 177.584 0.068 0.000 1.159 232 A CA 1.569 53.682 52.037 0.127 0.000 0.656 232 A CB -0.710 18.445 19.000 0.258 0.000 0.800 232 A HN 0.505 nan 8.150 nan 0.000 0.453 233 A N -1.220 121.624 122.820 0.040 0.000 2.072 233 A HA 0.167 4.863 4.320 0.628 0.000 0.216 233 A C 2.088 179.679 177.584 0.013 0.000 1.156 233 A CA 1.422 53.470 52.037 0.019 0.000 0.701 233 A CB -0.214 18.789 19.000 0.006 0.000 0.816 233 A HN 0.375 nan 8.150 nan 0.000 0.458 234 S N -0.600 115.107 115.700 0.012 0.000 2.535 234 S HA 0.231 5.078 4.470 0.628 0.000 0.214 234 S C 0.512 175.117 174.600 0.009 0.000 0.980 234 S CA 0.449 58.653 58.200 0.006 0.000 0.907 234 S CB -0.044 63.155 63.200 -0.001 0.000 0.790 234 S HN 0.856 nan 8.310 nan 0.000 0.510 235 S N 0.131 115.841 115.700 0.018 0.000 2.655 235 S HA 0.356 5.203 4.470 0.628 0.000 0.266 235 S C 0.014 174.632 174.600 0.029 0.000 1.149 235 S CA -0.115 58.096 58.200 0.018 0.000 0.818 235 S CB 1.023 64.231 63.200 0.013 0.000 1.130 235 S HN 0.129 nan 8.310 nan 0.000 0.476 236 S N -0.117 115.599 115.700 0.028 0.000 2.572 236 S HA 0.163 5.009 4.470 0.628 0.000 0.228 236 S C 1.604 176.228 174.600 0.040 0.000 0.963 236 S CA 0.534 58.755 58.200 0.036 0.000 0.939 236 S CB -0.453 62.766 63.200 0.030 0.000 0.804 236 S HN 1.379 nan 8.310 nan 0.000 0.480 237 S N 1.876 117.597 115.700 0.035 0.000 2.419 237 S HA 0.037 4.884 4.470 0.628 0.000 0.235 237 S C 1.387 176.015 174.600 0.045 0.000 1.019 237 S CA 0.701 58.918 58.200 0.029 0.000 0.982 237 S CB -0.712 62.497 63.200 0.014 0.000 0.789 237 S HN 0.644 nan 8.310 nan 0.000 0.490 238 L N 0.688 121.960 121.223 0.081 0.000 2.667 238 L HA 0.340 5.057 4.340 0.628 0.000 0.232 238 L C 0.348 177.304 176.870 0.144 0.000 1.138 238 L CA -0.193 54.728 54.840 0.134 0.000 0.921 238 L CB -0.103 42.096 42.059 0.233 0.000 1.180 238 L HN 0.173 nan 8.230 nan 0.000 0.487 239 E N 2.098 122.357 120.200 0.098 0.000 2.373 239 E HA 0.252 4.979 4.350 0.628 0.000 0.267 239 E C -0.237 176.413 176.600 0.083 0.000 1.032 239 E CA 0.317 56.769 56.400 0.086 0.000 0.889 239 E CB 1.251 30.988 29.700 0.063 0.000 0.984 239 E HN -0.016 nan 8.360 nan 0.000 0.425 240 K N 1.038 121.491 120.400 0.088 0.000 2.469 240 K HA 0.439 5.136 4.320 0.628 0.000 0.254 240 K C -0.744 175.910 176.600 0.090 0.000 0.939 240 K CA -0.706 55.634 56.287 0.090 0.000 0.812 240 K CB 2.288 34.855 32.500 0.113 0.000 1.301 240 K HN 0.278 nan 8.250 nan 0.000 0.433 241 S N 0.878 116.631 115.700 0.089 0.000 2.578 241 S HA 0.538 5.384 4.470 0.628 0.000 0.301 241 S C -1.494 173.193 174.600 0.145 0.000 1.091 241 S CA -0.627 57.632 58.200 0.098 0.000 1.032 241 S CB 1.042 64.278 63.200 0.060 0.000 1.064 241 S HN 0.516 nan 8.310 nan 0.000 0.508 242 Y N 2.754 123.055 120.300 0.003 0.000 2.354 242 Y HA 0.284 5.210 4.550 0.627 0.000 0.330 242 Y C -0.587 175.312 175.900 -0.002 0.000 1.011 242 Y CA -0.848 57.250 58.100 -0.002 0.000 1.099 242 Y CB 0.995 39.446 38.460 -0.016 0.000 1.179 242 Y HN 0.628 nan 8.280 nan 0.000 0.442 243 E N 7.309 127.235 120.200 -0.456 0.000 2.104 243 E HA 0.140 4.867 4.350 0.628 0.000 0.278 243 E C -0.885 175.588 176.600 -0.210 0.000 1.127 243 E CA -0.036 56.208 56.400 -0.259 0.000 0.897 243 E CB 0.575 30.130 29.700 -0.242 0.000 1.043 243 E HN 0.713 nan 8.360 nan 0.000 0.410 244 L N 4.369 125.624 121.223 0.054 0.000 2.476 244 L HA 0.073 4.790 4.340 0.628 0.000 0.264 244 L C -1.221 175.692 176.870 0.072 0.000 1.224 244 L CA -1.532 53.401 54.840 0.154 0.000 0.821 244 L CB 0.124 42.273 42.059 0.150 0.000 1.101 244 L HN 0.346 nan 8.230 nan 0.000 0.488 245 P HA -0.095 nan 4.420 nan 0.000 0.222 245 P C 0.664 177.987 177.300 0.038 0.000 1.153 245 P CA 0.786 63.918 63.100 0.054 0.000 0.798 245 P CB 0.093 31.835 31.700 0.070 0.000 0.796 246 D N -1.426 119.002 120.400 0.046 0.000 2.084 246 D HA -0.010 5.006 4.640 0.628 0.000 0.196 246 D C 1.669 177.984 176.300 0.025 0.000 0.985 246 D CA 1.834 55.853 54.000 0.033 0.000 0.826 246 D CB -0.690 40.132 40.800 0.035 0.000 0.978 246 D HN 0.190 nan 8.370 nan 0.000 0.456 247 G N -0.517 108.301 108.800 0.030 0.000 4.338 247 G HA2 -0.122 4.215 3.960 0.628 0.000 0.195 247 G HA3 -0.122 4.215 3.960 0.628 0.000 0.195 247 G C -0.436 174.482 174.900 0.029 0.000 1.164 247 G CA 0.028 45.141 45.100 0.021 0.000 0.872 247 G HN 0.547 nan 8.290 nan 0.000 0.301 248 Q N 1.076 120.903 119.800 0.046 0.000 2.428 248 Q HA 0.457 5.173 4.340 0.628 0.000 0.276 248 Q C -0.836 175.203 176.000 0.064 0.000 1.059 248 Q CA 0.221 56.059 55.803 0.059 0.000 0.923 248 Q CB 1.711 30.501 28.738 0.086 0.000 1.283 248 Q HN 0.226 nan 8.270 nan 0.000 0.447 249 V N 5.247 125.199 119.914 0.063 0.000 2.311 249 V HA 0.276 4.772 4.120 0.628 0.000 0.275 249 V C 0.162 176.308 176.094 0.086 0.000 1.022 249 V CA -0.669 61.669 62.300 0.063 0.000 0.830 249 V CB 0.835 32.681 31.823 0.038 0.000 1.012 249 V HN 0.746 nan 8.190 nan 0.000 0.452 250 I N 3.615 124.239 120.570 0.090 0.000 2.396 250 I HA 0.768 5.315 4.170 0.628 0.000 0.292 250 I C 0.177 176.339 176.117 0.076 0.000 0.999 250 I CA 0.077 61.414 61.300 0.061 0.000 1.310 250 I CB 1.806 39.736 38.000 -0.118 0.000 1.404 250 I HN 0.617 nan 8.210 nan 0.000 0.496 251 T N 6.338 120.938 114.554 0.075 0.000 2.887 251 T HA 0.749 5.475 4.350 0.628 0.000 0.288 251 T C -0.499 174.233 174.700 0.053 0.000 1.021 251 T CA -0.759 61.383 62.100 0.070 0.000 1.000 251 T CB 1.634 70.543 68.868 0.069 0.000 1.034 251 T HN 0.741 nan 8.240 nan 0.000 0.467 252 I N 0.300 120.897 120.570 0.046 0.000 2.730 252 I HA 0.879 5.426 4.170 0.628 0.000 0.298 252 I C 0.359 176.500 176.117 0.039 0.000 1.089 252 I CA -1.296 60.017 61.300 0.021 0.000 1.041 252 I CB 1.867 39.857 38.000 -0.016 0.000 1.235 252 I HN 0.792 nan 8.210 nan 0.000 0.423 253 G N 3.011 111.819 108.800 0.013 0.000 2.474 253 G HA2 0.021 4.358 3.960 0.628 0.000 0.205 253 G HA3 0.021 4.358 3.960 0.628 0.000 0.205 253 G C 0.699 175.580 174.900 -0.031 0.000 1.934 253 G CA 0.482 45.611 45.100 0.047 0.000 0.713 253 G HN 0.729 nan 8.290 nan 0.000 0.773 254 N N 1.367 119.977 118.700 -0.150 0.000 2.364 254 N HA -0.032 5.085 4.740 0.628 0.000 0.183 254 N C 1.482 176.513 175.510 -0.799 0.000 1.022 254 N CA 1.634 54.314 53.050 -0.617 0.000 0.883 254 N CB -0.338 37.898 38.487 -0.419 0.000 0.965 254 N HN 0.459 nan 8.380 nan 0.000 0.438 255 E N 0.610 120.581 120.200 -0.383 0.000 2.118 255 E HA -0.082 4.644 4.350 0.628 0.000 0.195 255 E C 1.934 178.355 176.600 -0.297 0.000 0.992 255 E CA 1.042 57.258 56.400 -0.306 0.000 0.804 255 E CB -0.117 29.465 29.700 -0.196 0.000 0.741 255 E HN 0.424 nan 8.360 nan 0.000 0.458 256 R N -0.208 120.153 120.500 -0.232 0.000 2.096 256 R HA -0.185 4.532 4.340 0.628 0.000 0.240 256 R C 2.111 178.262 176.300 -0.248 0.000 1.139 256 R CA 1.953 57.988 56.100 -0.107 0.000 0.952 256 R CB -0.470 29.919 30.300 0.148 0.000 0.854 256 R HN 0.396 nan 8.270 nan 0.000 0.436 257 F N -1.609 118.130 119.950 -0.352 0.000 2.731 257 F HA 0.346 5.249 4.527 0.627 0.000 0.298 257 F C 1.896 177.680 175.800 -0.028 0.000 1.106 257 F CA -0.438 57.306 58.000 -0.427 0.000 1.329 257 F CB -0.133 38.462 39.000 -0.674 0.000 1.100 257 F HN -0.297 nan 8.300 nan 0.000 0.592 258 R N 0.313 120.658 120.500 -0.258 0.000 2.092 258 R HA -0.127 4.590 4.340 0.628 0.000 0.231 258 R C 2.366 178.820 176.300 0.257 0.000 1.119 258 R CA 1.428 57.607 56.100 0.130 0.000 0.970 258 R CB -0.984 29.290 30.300 -0.043 0.000 0.864 258 R HN 0.568 nan 8.270 nan 0.000 0.440 259 C N 1.196 120.542 119.300 0.077 0.000 2.442 259 C HA -0.028 4.809 4.460 0.628 0.000 0.279 259 C C -0.662 174.358 174.990 0.051 0.000 1.237 259 C CA 0.707 59.822 59.018 0.161 0.000 1.722 259 C CB -1.041 26.691 27.740 -0.014 0.000 2.056 259 C HN 0.247 nan 8.230 nan 0.000 0.469 260 P HA -0.043 nan 4.420 nan 0.000 0.223 260 P C 1.272 178.503 177.300 -0.115 0.000 1.151 260 P CA 1.367 64.261 63.100 -0.344 0.000 0.787 260 P CB -0.238 31.024 31.700 -0.731 0.000 0.788 261 E N -0.103 120.067 120.200 -0.050 0.000 2.171 261 E HA -0.174 4.553 4.350 0.628 0.000 0.197 261 E C 1.525 177.918 176.600 -0.345 0.000 0.997 261 E CA 1.762 58.072 56.400 -0.150 0.000 0.810 261 E CB -1.392 28.147 29.700 -0.268 0.000 0.738 261 E HN 0.116 nan 8.360 nan 0.000 0.467 262 T N 0.809 115.171 114.554 -0.320 0.000 2.760 262 T HA -0.194 4.533 4.350 0.628 0.000 0.269 262 T C 1.708 176.222 174.700 -0.311 0.000 1.047 262 T CA 1.387 63.246 62.100 -0.401 0.000 1.139 262 T CB -0.273 68.433 68.868 -0.270 0.000 0.855 262 T HN 0.191 nan 8.240 nan 0.000 0.471 263 L N -0.776 120.312 121.223 -0.225 0.000 2.201 263 L HA 0.004 4.721 4.340 0.628 0.000 0.212 263 L C 1.896 178.497 176.870 -0.448 0.000 1.105 263 L CA 1.228 55.881 54.840 -0.312 0.000 0.775 263 L CB -0.364 41.494 42.059 -0.335 0.000 0.913 263 L HN 0.270 nan 8.230 nan 0.000 0.440 264 F N -1.133 118.683 119.950 -0.223 0.000 2.656 264 F HA 0.104 5.008 4.527 0.628 0.000 0.291 264 F C 0.967 176.641 175.800 -0.208 0.000 1.122 264 F CA 0.144 58.050 58.000 -0.156 0.000 1.427 264 F CB 0.377 39.207 39.000 -0.283 0.000 1.125 264 F HN -0.023 nan 8.300 nan 0.000 0.583 265 Q N 0.155 119.774 119.800 -0.301 0.000 3.090 265 Q HA 0.190 4.906 4.340 0.628 0.000 0.241 265 Q C -2.179 173.552 176.000 -0.449 0.000 0.958 265 Q CA -1.511 54.025 55.803 -0.445 0.000 0.715 265 Q CB 1.416 29.641 28.738 -0.856 0.000 1.298 265 Q HN -0.007 nan 8.270 nan 0.000 0.468 266 P HA -0.220 nan 4.420 nan 0.000 0.220 266 P C 1.378 178.600 177.300 -0.129 0.000 1.144 266 P CA 1.393 64.378 63.100 -0.192 0.000 0.800 266 P CB 0.237 31.850 31.700 -0.144 0.000 0.772 267 S N -2.089 113.564 115.700 -0.078 0.000 2.507 267 S HA -0.095 4.752 4.470 0.628 0.000 0.235 267 S C 1.784 176.455 174.600 0.120 0.000 0.988 267 S CA 0.524 58.734 58.200 0.017 0.000 0.944 267 S CB -1.744 61.486 63.200 0.049 0.000 0.762 267 S HN 0.164 nan 8.310 nan 0.000 0.526 268 F N 1.725 121.554 119.950 -0.201 0.000 2.333 268 F HA 0.080 4.984 4.527 0.628 0.000 0.300 268 F C 1.830 177.409 175.800 -0.368 0.000 1.083 268 F CA 0.727 58.564 58.000 -0.272 0.000 1.395 268 F CB -0.073 38.694 39.000 -0.389 0.000 1.056 268 F HN 0.376 nan 8.300 nan 0.000 0.529 269 I N -3.932 116.552 120.570 -0.143 0.000 4.050 269 I HA 0.531 5.078 4.170 0.628 0.000 0.327 269 I C 1.063 177.135 176.117 -0.076 0.000 1.473 269 I CA 0.440 61.635 61.300 -0.175 0.000 1.124 269 I CB 0.543 38.400 38.000 -0.239 0.000 1.129 269 I HN 0.025 nan 8.210 nan 0.000 0.428 270 G N 1.680 110.453 108.800 -0.046 0.000 2.159 270 G HA2 -0.200 4.137 3.960 0.628 0.000 0.227 270 G HA3 -0.200 4.137 3.960 0.628 0.000 0.227 270 G C -0.001 174.877 174.900 -0.036 0.000 0.986 270 G CA -0.115 44.968 45.100 -0.029 0.000 0.651 270 G HN 0.347 nan 8.290 nan 0.000 0.523 271 M N 0.072 119.640 119.600 -0.053 0.000 2.233 271 M HA 0.439 5.296 4.480 0.628 0.000 0.355 271 M C 1.120 177.390 176.300 -0.050 0.000 1.191 271 M CA -0.470 54.795 55.300 -0.058 0.000 1.101 271 M CB 1.509 34.060 32.600 -0.082 0.000 1.592 271 M HN 0.086 nan 8.290 nan 0.000 0.461 272 E N 1.340 121.514 120.200 -0.044 0.000 2.489 272 E HA 0.025 4.752 4.350 0.628 0.000 0.193 272 E C 0.013 176.586 176.600 -0.046 0.000 1.057 272 E CA -0.017 56.362 56.400 -0.036 0.000 0.866 272 E CB 0.256 29.939 29.700 -0.027 0.000 0.916 272 E HN 0.633 nan 8.360 nan 0.000 0.500 273 S N -0.501 115.163 115.700 -0.061 0.000 2.600 273 S HA 0.581 5.427 4.470 0.628 0.000 0.265 273 S C 0.605 175.156 174.600 -0.082 0.000 1.325 273 S CA -0.457 57.700 58.200 -0.072 0.000 1.002 273 S CB 1.373 64.522 63.200 -0.086 0.000 0.921 273 S HN 0.245 nan 8.310 nan 0.000 0.554 274 A N 1.093 123.858 122.820 -0.091 0.000 2.332 274 A HA 0.637 5.334 4.320 0.628 0.000 0.258 274 A C 0.870 178.369 177.584 -0.141 0.000 1.087 274 A CA -0.181 51.789 52.037 -0.112 0.000 0.802 274 A CB -0.606 18.321 19.000 -0.122 0.000 1.042 274 A HN 1.247 nan 8.150 nan 0.000 0.489 275 G N -0.651 108.058 108.800 -0.152 0.000 2.580 275 G HA2 0.404 4.741 3.960 0.628 0.000 0.278 275 G HA3 0.404 4.741 3.960 0.628 0.000 0.278 275 G C 0.986 175.768 174.900 -0.197 0.000 1.212 275 G CA -0.042 44.983 45.100 -0.125 0.000 0.939 275 G HN 1.162 nan 8.290 nan 0.000 0.513 276 I N -1.874 118.550 120.570 -0.243 0.000 2.423 276 I HA -0.171 4.375 4.170 0.628 0.000 0.254 276 I C 2.166 178.223 176.117 -0.099 0.000 1.151 276 I CA 1.997 63.157 61.300 -0.234 0.000 1.421 276 I CB -0.744 37.041 38.000 -0.359 0.000 1.079 276 I HN 0.748 nan 8.210 nan 0.000 0.431 277 H N 0.698 119.695 119.070 -0.123 0.000 2.389 277 H HA 0.027 4.959 4.556 0.627 0.000 0.299 277 H C 1.877 177.252 175.328 0.079 0.000 1.081 277 H CA 1.179 57.265 56.048 0.063 0.000 1.345 277 H CB -0.474 29.412 29.762 0.206 0.000 1.393 277 H HN 0.403 nan 8.280 nan 0.000 0.520 278 E N 0.533 120.368 120.200 -0.609 0.000 2.106 278 E HA -0.127 4.600 4.350 0.628 0.000 0.192 278 E C 2.343 178.888 176.600 -0.092 0.000 0.984 278 E CA 1.707 57.902 56.400 -0.340 0.000 0.806 278 E CB 0.038 29.462 29.700 -0.460 0.000 0.750 278 E HN 0.749 nan 8.360 nan 0.000 0.458 279 T N -1.741 112.739 114.554 -0.123 0.000 2.951 279 T HA -0.061 4.666 4.350 0.628 0.000 0.268 279 T C 2.014 176.684 174.700 -0.049 0.000 1.073 279 T CA 1.294 63.346 62.100 -0.081 0.000 1.134 279 T CB -0.304 68.504 68.868 -0.101 0.000 0.884 279 T HN -0.060 nan 8.240 nan 0.000 0.479 280 T N 0.825 115.370 114.554 -0.016 0.000 2.737 280 T HA -0.014 4.713 4.350 0.628 0.000 0.265 280 T C 1.432 176.149 174.700 0.028 0.000 1.038 280 T CA 1.283 63.388 62.100 0.009 0.000 1.144 280 T CB -0.553 68.350 68.868 0.059 0.000 0.866 280 T HN 0.520 nan 8.240 nan 0.000 0.434 281 Y N 2.959 123.242 120.300 -0.028 0.000 2.145 281 Y HA -0.154 4.773 4.550 0.627 0.000 0.286 281 Y C 2.191 178.065 175.900 -0.043 0.000 1.145 281 Y CA 1.264 59.362 58.100 -0.003 0.000 1.148 281 Y CB -0.579 37.901 38.460 0.034 0.000 0.981 281 Y HN 0.123 nan 8.280 nan 0.000 0.507 282 N N -0.418 118.202 118.700 -0.134 0.000 2.223 282 N HA -0.190 4.926 4.740 0.628 0.000 0.185 282 N C 2.154 177.530 175.510 -0.223 0.000 1.016 282 N CA 1.370 54.292 53.050 -0.213 0.000 0.863 282 N CB -0.679 37.758 38.487 -0.085 0.000 0.983 282 N HN 0.390 nan 8.380 nan 0.000 0.429 283 S N 0.815 116.409 115.700 -0.177 0.000 2.356 283 S HA 0.035 4.882 4.470 0.628 0.000 0.223 283 S C 2.000 176.462 174.600 -0.230 0.000 1.032 283 S CA 0.545 58.638 58.200 -0.179 0.000 1.005 283 S CB -0.166 62.955 63.200 -0.131 0.000 0.867 283 S HN 0.208 nan 8.310 nan 0.000 0.449 284 I N 1.372 121.778 120.570 -0.274 0.000 2.226 284 I HA -0.153 4.394 4.170 0.628 0.000 0.245 284 I C 2.139 178.058 176.117 -0.330 0.000 1.100 284 I CA 0.992 62.087 61.300 -0.342 0.000 1.374 284 I CB -0.291 37.400 38.000 -0.515 0.000 1.057 284 I HN 0.336 nan 8.210 nan 0.000 0.413 285 M N 0.124 119.483 119.600 -0.402 0.000 2.630 285 M HA -0.114 4.743 4.480 0.628 0.000 0.254 285 M C 1.801 177.984 176.300 -0.196 0.000 1.092 285 M CA 1.223 56.326 55.300 -0.328 0.000 1.087 285 M CB -0.985 31.337 32.600 -0.463 0.000 1.453 285 M HN 0.034 nan 8.290 nan 0.000 0.509 286 K N -0.665 119.621 120.400 -0.190 0.000 2.367 286 K HA 0.103 4.799 4.320 0.628 0.000 0.194 286 K C -0.047 176.509 176.600 -0.073 0.000 1.027 286 K CA 0.175 56.386 56.287 -0.126 0.000 1.075 286 K CB 0.331 32.725 32.500 -0.176 0.000 0.845 286 K HN 0.238 nan 8.250 nan 0.000 0.529 287 C N 1.155 120.390 119.300 -0.108 0.000 2.335 287 C HA 0.259 5.096 4.460 0.628 0.000 0.363 287 C C -0.039 174.927 174.990 -0.040 0.000 1.198 287 C CA -1.500 57.484 59.018 -0.056 0.000 2.279 287 C CB 0.932 28.602 27.740 -0.116 0.000 2.334 287 C HN 0.442 nan 8.230 nan 0.000 0.559 288 D N 0.891 121.269 120.400 -0.037 0.000 2.520 288 D HA -0.067 4.949 4.640 0.628 0.000 0.243 288 D C 0.978 177.239 176.300 -0.065 0.000 1.160 288 D CA 0.175 54.139 54.000 -0.060 0.000 0.877 288 D CB 0.330 41.067 40.800 -0.104 0.000 1.150 288 D HN 0.538 nan 8.370 nan 0.000 0.494 289 I N 3.683 124.229 120.570 -0.039 0.000 2.229 289 I HA -0.320 4.227 4.170 0.628 0.000 0.250 289 I C 1.348 177.456 176.117 -0.014 0.000 1.096 289 I CA 1.670 62.959 61.300 -0.018 0.000 1.358 289 I CB 0.139 38.137 38.000 -0.003 0.000 1.047 289 I HN 0.383 nan 8.210 nan 0.000 0.422 290 D N 0.240 120.619 120.400 -0.034 0.000 2.363 290 D HA -0.010 5.007 4.640 0.628 0.000 0.220 290 D C 1.813 178.094 176.300 -0.031 0.000 0.994 290 D CA 1.432 55.418 54.000 -0.024 0.000 0.890 290 D CB 0.016 40.797 40.800 -0.032 0.000 0.906 290 D HN 0.687 nan 8.370 nan 0.000 0.530 291 I N -3.024 117.501 120.570 -0.074 0.000 4.082 291 I HA 0.198 4.744 4.170 0.628 0.000 0.337 291 I C 1.689 177.803 176.117 -0.005 0.000 1.352 291 I CA -0.386 60.886 61.300 -0.048 0.000 1.097 291 I CB 0.345 38.224 38.000 -0.202 0.000 1.048 291 I HN -0.317 nan 8.210 nan 0.000 0.393 292 R N 2.094 122.584 120.500 -0.016 0.000 2.127 292 R HA -0.081 4.636 4.340 0.628 0.000 0.238 292 R C 1.747 178.092 176.300 0.076 0.000 1.134 292 R CA 1.249 57.324 56.100 -0.042 0.000 0.975 292 R CB -0.468 29.819 30.300 -0.022 0.000 0.865 292 R HN 0.484 nan 8.270 nan 0.000 0.447 293 K N 0.640 121.136 120.400 0.160 0.000 2.097 293 K HA -0.132 4.564 4.320 0.628 0.000 0.206 293 K C 1.523 178.222 176.600 0.165 0.000 1.049 293 K CA 1.417 57.832 56.287 0.213 0.000 0.933 293 K CB -0.073 32.514 32.500 0.145 0.000 0.717 293 K HN 0.097 nan 8.250 nan 0.000 0.442 294 D N 1.120 121.593 120.400 0.123 0.000 2.123 294 D HA -0.158 4.858 4.640 0.628 0.000 0.196 294 D C 1.899 178.255 176.300 0.094 0.000 0.992 294 D CA 1.098 55.168 54.000 0.116 0.000 0.833 294 D CB -0.180 40.715 40.800 0.158 0.000 0.954 294 D HN 0.136 nan 8.370 nan 0.000 0.455 295 L N -0.827 120.426 121.223 0.049 0.000 2.072 295 L HA -0.135 4.582 4.340 0.628 0.000 0.205 295 L C 2.319 179.196 176.870 0.011 0.000 1.079 295 L CA 0.789 55.619 54.840 -0.017 0.000 0.752 295 L CB -0.522 41.457 42.059 -0.133 0.000 0.906 295 L HN 0.035 nan 8.230 nan 0.000 0.436 296 Y N 0.453 120.784 120.300 0.052 0.000 2.274 296 Y HA -0.149 4.777 4.550 0.628 0.000 0.290 296 Y C 2.560 178.491 175.900 0.053 0.000 1.145 296 Y CA 0.990 59.125 58.100 0.058 0.000 1.203 296 Y CB -0.530 37.967 38.460 0.062 0.000 0.984 296 Y HN 0.115 nan 8.280 nan 0.000 0.533 297 A N -0.848 122.099 122.820 0.212 0.000 2.208 297 A HA 0.046 4.743 4.320 0.628 0.000 0.209 297 A C 0.696 178.339 177.584 0.099 0.000 1.161 297 A CA 0.438 52.556 52.037 0.135 0.000 0.782 297 A CB -0.215 18.851 19.000 0.110 0.000 0.816 297 A HN 0.325 nan 8.150 nan 0.000 0.477 298 N N 1.412 120.167 118.700 0.092 0.000 2.703 298 N HA 0.094 5.211 4.740 0.628 0.000 0.283 298 N C -1.474 174.068 175.510 0.053 0.000 1.851 298 N CA -0.175 52.913 53.050 0.064 0.000 0.826 298 N CB 0.437 38.955 38.487 0.052 0.000 1.239 298 N HN 0.305 nan 8.380 nan 0.000 0.495 299 N N 1.054 119.793 118.700 0.065 0.000 2.406 299 N HA 0.173 5.290 4.740 0.628 0.000 0.251 299 N C -0.463 175.075 175.510 0.046 0.000 1.069 299 N CA 0.040 53.124 53.050 0.056 0.000 0.947 299 N CB 2.082 40.617 38.487 0.081 0.000 1.111 299 N HN -0.024 nan 8.380 nan 0.000 0.497 300 V N 4.182 124.113 119.914 0.029 0.000 2.370 300 V HA 0.320 4.816 4.120 0.628 0.000 0.283 300 V C 0.552 176.658 176.094 0.019 0.000 1.023 300 V CA -0.529 61.785 62.300 0.024 0.000 0.857 300 V CB 1.539 33.369 31.823 0.013 0.000 0.985 300 V HN 0.573 nan 8.190 nan 0.000 0.443 301 M N 3.631 123.246 119.600 0.025 0.000 2.249 301 M HA 0.465 5.322 4.480 0.628 0.000 0.351 301 M C 0.075 176.379 176.300 0.007 0.000 1.180 301 M CA 0.413 55.725 55.300 0.021 0.000 1.127 301 M CB 1.572 34.193 32.600 0.034 0.000 1.546 301 M HN 0.718 nan 8.290 nan 0.000 0.461 302 S N 1.737 117.436 115.700 -0.001 0.000 2.541 302 S HA 0.856 5.702 4.470 0.628 0.000 0.271 302 S C -0.711 173.875 174.600 -0.023 0.000 1.133 302 S CA 0.221 58.414 58.200 -0.012 0.000 0.876 302 S CB 1.753 64.947 63.200 -0.011 0.000 1.105 302 S HN 1.218 nan 8.310 nan 0.000 0.470 303 G N 1.745 110.519 108.800 -0.044 0.000 2.629 303 G HA2 0.183 4.520 3.960 0.628 0.000 0.686 303 G HA3 0.183 4.520 3.960 0.628 0.000 0.686 303 G C 0.707 175.545 174.900 -0.103 0.000 1.232 303 G CA -0.051 45.012 45.100 -0.063 0.000 0.803 303 G HN 1.589 nan 8.290 nan 0.000 0.638 304 G N -1.008 107.714 108.800 -0.130 0.000 2.432 304 G HA2 0.068 4.404 3.960 0.628 0.000 0.219 304 G HA3 0.068 4.404 3.960 0.628 0.000 0.219 304 G C 1.638 176.424 174.900 -0.190 0.000 1.135 304 G CA 2.190 47.187 45.100 -0.173 0.000 0.767 304 G HN 1.323 nan 8.290 nan 0.000 0.550 305 T N 0.709 115.189 114.554 -0.123 0.000 3.160 305 T HA 0.022 4.748 4.350 0.628 0.000 0.257 305 T C 2.331 177.021 174.700 -0.015 0.000 1.147 305 T CA 1.423 63.472 62.100 -0.086 0.000 1.064 305 T CB -0.154 68.729 68.868 0.026 0.000 0.949 305 T HN 0.539 nan 8.240 nan 0.000 0.526 306 T N -1.230 113.297 114.554 -0.045 0.000 3.086 306 T HA 0.215 4.942 4.350 0.628 0.000 0.250 306 T C 1.709 176.401 174.700 -0.013 0.000 1.074 306 T CA -0.225 61.889 62.100 0.023 0.000 0.988 306 T CB -0.172 68.705 68.868 0.015 0.000 0.988 306 T HN 0.064 nan 8.240 nan 0.000 0.530 307 M N 0.682 120.195 119.600 -0.146 0.000 2.557 307 M HA 0.222 5.079 4.480 0.628 0.000 0.259 307 M C -0.271 175.959 176.300 -0.116 0.000 1.086 307 M CA -0.028 55.178 55.300 -0.157 0.000 1.096 307 M CB -1.149 31.313 32.600 -0.230 0.000 1.424 307 M HN 0.291 nan 8.290 nan 0.000 0.488 308 Y N 1.551 121.885 120.300 0.057 0.000 2.810 308 Y HA 0.022 4.951 4.550 0.631 0.000 0.332 308 Y C -1.722 174.246 175.900 0.114 0.000 1.243 308 Y CA -1.686 56.472 58.100 0.097 0.000 1.537 308 Y CB -0.941 37.590 38.460 0.118 0.000 1.265 308 Y HN 0.092 nan 8.280 nan 0.000 0.572 309 P HA 0.139 nan 4.420 nan 0.000 0.268 309 P C 0.803 178.250 177.300 0.245 0.000 1.205 309 P CA 1.311 64.530 63.100 0.198 0.000 0.771 309 P CB 0.867 32.660 31.700 0.155 0.000 0.858 310 G N 2.174 111.072 108.800 0.164 0.000 2.268 310 G HA2 -0.349 3.988 3.960 0.628 0.000 0.240 310 G HA3 -0.349 3.988 3.960 0.628 0.000 0.240 310 G C 0.971 175.954 174.900 0.138 0.000 1.010 310 G CA 0.322 45.512 45.100 0.150 0.000 0.618 310 G HN 0.521 nan 8.290 nan 0.000 0.516 311 I N 2.070 122.757 120.570 0.195 0.000 2.151 311 I HA 0.069 4.616 4.170 0.628 0.000 0.243 311 I C 3.002 179.231 176.117 0.187 0.000 1.080 311 I CA 2.892 64.330 61.300 0.230 0.000 1.339 311 I CB -0.638 37.529 38.000 0.278 0.000 1.039 311 I HN 0.595 nan 8.210 nan 0.000 0.409 312 A N -0.230 122.671 122.820 0.136 0.000 1.902 312 A HA -0.225 4.472 4.320 0.628 0.000 0.217 312 A C 2.023 179.657 177.584 0.084 0.000 1.181 312 A CA 2.077 54.179 52.037 0.107 0.000 0.623 312 A CB -0.907 18.141 19.000 0.080 0.000 0.818 312 A HN 0.529 nan 8.150 nan 0.000 0.443 313 D N -0.765 119.670 120.400 0.059 0.000 2.117 313 D HA -0.143 4.873 4.640 0.628 0.000 0.197 313 D C 2.107 178.409 176.300 0.003 0.000 0.987 313 D CA 1.527 55.544 54.000 0.027 0.000 0.829 313 D CB -0.265 40.542 40.800 0.011 0.000 0.961 313 D HN 0.374 nan 8.370 nan 0.000 0.460 314 R N 0.591 121.080 120.500 -0.019 0.000 2.075 314 R HA -0.065 4.652 4.340 0.628 0.000 0.232 314 R C 2.089 178.371 176.300 -0.029 0.000 1.126 314 R CA 1.037 57.057 56.100 -0.132 0.000 0.963 314 R CB -0.666 29.427 30.300 -0.344 0.000 0.858 314 R HN 0.036 nan 8.270 nan 0.000 0.435 315 M N 0.326 120.011 119.600 0.141 0.000 2.117 315 M HA -0.116 4.741 4.480 0.628 0.000 0.262 315 M C 2.059 178.446 176.300 0.144 0.000 1.065 315 M CA 1.681 57.121 55.300 0.234 0.000 1.114 315 M CB -0.367 32.376 32.600 0.239 0.000 1.361 315 M HN 0.177 nan 8.290 nan 0.000 0.408 316 Q N 0.491 120.348 119.800 0.095 0.000 2.061 316 Q HA -0.257 4.460 4.340 0.628 0.000 0.204 316 Q C 2.129 178.155 176.000 0.044 0.000 0.984 316 Q CA 1.999 57.844 55.803 0.071 0.000 0.846 316 Q CB -0.454 28.314 28.738 0.050 0.000 0.902 316 Q HN 0.645 nan 8.270 nan 0.000 0.421 317 K N -0.006 120.402 120.400 0.013 0.000 2.057 317 K HA -0.146 4.551 4.320 0.628 0.000 0.207 317 K C 1.702 178.296 176.600 -0.009 0.000 1.049 317 K CA 1.249 57.527 56.287 -0.015 0.000 0.931 317 K CB 0.118 32.587 32.500 -0.051 0.000 0.714 317 K HN 0.094 nan 8.250 nan 0.000 0.440 318 E N 0.756 120.960 120.200 0.006 0.000 2.107 318 E HA -0.133 4.594 4.350 0.628 0.000 0.191 318 E C 2.074 178.734 176.600 0.100 0.000 0.982 318 E CA 0.666 57.091 56.400 0.042 0.000 0.809 318 E CB -0.018 29.704 29.700 0.036 0.000 0.756 318 E HN 0.352 nan 8.360 nan 0.000 0.459 319 I N 1.261 121.907 120.570 0.126 0.000 2.353 319 I HA -0.151 4.396 4.170 0.628 0.000 0.248 319 I C 2.191 178.337 176.117 0.048 0.000 1.119 319 I CA 1.073 62.458 61.300 0.142 0.000 1.417 319 I CB -1.534 36.597 38.000 0.218 0.000 1.078 319 I HN 0.033 nan 8.210 nan 0.000 0.421 320 T N 1.618 116.183 114.554 0.019 0.000 2.720 320 T HA -0.152 4.574 4.350 0.628 0.000 0.268 320 T C 2.008 176.677 174.700 -0.051 0.000 1.037 320 T CA 1.664 63.746 62.100 -0.031 0.000 1.144 320 T CB -0.324 68.530 68.868 -0.024 0.000 0.864 320 T HN 0.448 nan 8.240 nan 0.000 0.444 321 A N 0.551 123.348 122.820 -0.040 0.000 2.070 321 A HA 0.094 4.791 4.320 0.628 0.000 0.220 321 A C 2.167 179.690 177.584 -0.100 0.000 1.159 321 A CA 1.040 53.044 52.037 -0.054 0.000 0.656 321 A CB -0.570 18.408 19.000 -0.036 0.000 0.800 321 A HN 0.508 nan 8.150 nan 0.000 0.453 322 L N -1.642 119.488 121.223 -0.155 0.000 2.408 322 L HA 0.242 4.958 4.340 0.628 0.000 0.215 322 L C 1.618 178.318 176.870 -0.285 0.000 1.081 322 L CA 0.210 54.832 54.840 -0.364 0.000 0.840 322 L CB -0.304 41.319 42.059 -0.727 0.000 1.002 322 L HN 0.364 nan 8.230 nan 0.000 0.468 323 A N 0.301 123.053 122.820 -0.114 0.000 2.259 323 A HA 0.472 5.169 4.320 0.628 0.000 0.278 323 A C -2.234 175.300 177.584 -0.085 0.000 1.107 323 A CA -0.989 51.014 52.037 -0.058 0.000 0.828 323 A CB -0.587 18.185 19.000 -0.382 0.000 1.111 323 A HN -0.060 nan 8.150 nan 0.000 0.498 324 P HA 0.122 nan 4.420 nan 0.000 0.271 324 P C 0.847 178.095 177.300 -0.086 0.000 1.216 324 P CA 0.385 63.454 63.100 -0.052 0.000 0.776 324 P CB 0.873 32.556 31.700 -0.028 0.000 0.881 325 S N 0.833 116.501 115.700 -0.054 0.000 2.420 325 S HA -0.198 4.649 4.470 0.628 0.000 0.237 325 S C 1.473 176.042 174.600 -0.053 0.000 1.023 325 S CA 1.896 60.066 58.200 -0.051 0.000 0.991 325 S CB -1.540 61.641 63.200 -0.031 0.000 0.792 325 S HN 0.619 nan 8.310 nan 0.000 0.488 326 T N -2.178 112.347 114.554 -0.049 0.000 3.107 326 T HA 0.377 5.104 4.350 0.628 0.000 0.249 326 T C 0.360 175.026 174.700 -0.056 0.000 1.096 326 T CA -0.369 61.707 62.100 -0.039 0.000 1.012 326 T CB -0.395 68.461 68.868 -0.020 0.000 0.977 326 T HN 0.267 nan 8.240 nan 0.000 0.527 327 M N 2.734 122.269 119.600 -0.108 0.000 2.200 327 M HA 0.424 5.281 4.480 0.628 0.000 0.355 327 M C -0.121 176.108 176.300 -0.118 0.000 1.283 327 M CA -0.876 54.329 55.300 -0.158 0.000 1.124 327 M CB 0.797 33.156 32.600 -0.401 0.000 1.625 327 M HN -0.056 nan 8.290 nan 0.000 0.463 328 K N 5.560 125.930 120.400 -0.049 0.000 2.310 328 K HA 0.431 5.128 4.320 0.628 0.000 0.290 328 K C -1.504 175.107 176.600 0.019 0.000 1.077 328 K CA 0.324 56.608 56.287 -0.006 0.000 0.922 328 K CB -0.269 32.247 32.500 0.026 0.000 1.057 328 K HN 0.727 nan 8.250 nan 0.000 0.479 329 I N 5.005 125.582 120.570 0.012 0.000 2.378 329 I HA 0.332 4.879 4.170 0.628 0.000 0.291 329 I C -0.249 175.912 176.117 0.073 0.000 0.992 329 I CA -0.708 60.629 61.300 0.063 0.000 1.154 329 I CB 1.596 39.614 38.000 0.030 0.000 1.315 329 I HN 0.424 nan 8.210 nan 0.000 0.448 330 K N 6.897 127.356 120.400 0.098 0.000 2.482 330 K HA 0.595 5.292 4.320 0.628 0.000 0.251 330 K C -1.357 175.294 176.600 0.084 0.000 0.936 330 K CA -0.764 55.570 56.287 0.077 0.000 0.791 330 K CB 2.724 35.263 32.500 0.066 0.000 1.213 330 K HN 0.340 nan 8.250 nan 0.000 0.428 331 I N 4.489 125.102 120.570 0.073 0.000 2.362 331 I HA 0.327 4.874 4.170 0.628 0.000 0.289 331 I C -0.259 175.893 176.117 0.059 0.000 0.994 331 I CA -0.829 60.515 61.300 0.074 0.000 1.158 331 I CB 1.070 39.120 38.000 0.083 0.000 1.315 331 I HN 0.493 nan 8.210 nan 0.000 0.451 332 I N 5.280 125.882 120.570 0.053 0.000 2.336 332 I HA 0.454 5.001 4.170 0.628 0.000 0.292 332 I C 0.583 176.724 176.117 0.040 0.000 0.991 332 I CA -0.639 60.687 61.300 0.043 0.000 1.227 332 I CB 1.352 39.375 38.000 0.038 0.000 1.366 332 I HN 0.611 nan 8.210 nan 0.000 0.466 333 A N 8.398 131.240 122.820 0.037 0.000 2.842 333 A HA 0.682 5.379 4.320 0.628 0.000 0.339 333 A C -2.415 175.184 177.584 0.025 0.000 1.177 333 A CA -1.237 50.820 52.037 0.033 0.000 0.797 333 A CB -0.128 18.896 19.000 0.040 0.000 1.094 333 A HN 0.470 nan 8.150 nan 0.000 0.474 334 P HA 0.090 nan 4.420 nan 0.000 0.265 334 P C -1.656 175.654 177.300 0.017 0.000 1.187 334 P CA -0.820 62.293 63.100 0.023 0.000 0.766 334 P CB 0.642 32.358 31.700 0.026 0.000 0.820 335 P HA -0.144 nan 4.420 nan 0.000 0.217 335 P C 0.333 177.640 177.300 0.011 0.000 1.150 335 P CA 1.569 64.679 63.100 0.016 0.000 0.832 335 P CB 0.288 32.002 31.700 0.024 0.000 0.787 336 E N -0.650 119.568 120.200 0.030 0.000 2.499 336 E HA 0.069 4.795 4.350 0.628 0.000 0.207 336 E C 1.566 178.169 176.600 0.005 0.000 1.034 336 E CA -0.228 56.195 56.400 0.038 0.000 1.098 336 E CB -0.312 29.461 29.700 0.121 0.000 1.148 336 E HN 0.273 nan 8.360 nan 0.000 0.447 337 R N 0.454 120.940 120.500 -0.023 0.000 2.371 337 R HA -0.138 4.579 4.340 0.628 0.000 0.226 337 R C 1.093 177.329 176.300 -0.107 0.000 1.132 337 R CA 1.040 57.119 56.100 -0.035 0.000 1.027 337 R CB -0.218 30.066 30.300 -0.027 0.000 0.848 337 R HN 0.029 nan 8.270 nan 0.000 0.479 338 K N -0.088 120.165 120.400 -0.244 0.000 2.217 338 K HA -0.088 4.609 4.320 0.628 0.000 0.202 338 K C 0.277 176.587 176.600 -0.484 0.000 1.051 338 K CA 1.086 57.101 56.287 -0.454 0.000 0.952 338 K CB 0.116 32.162 32.500 -0.757 0.000 0.736 338 K HN 0.301 nan 8.250 nan 0.000 0.453 339 Y N -0.589 119.731 120.300 0.033 0.000 2.641 339 Y HA 0.234 5.184 4.550 0.668 0.000 0.248 339 Y C 1.613 177.590 175.900 0.128 0.000 1.170 339 Y CA -0.698 57.452 58.100 0.083 0.000 1.201 339 Y CB 0.249 38.753 38.460 0.073 0.000 1.232 339 Y HN -0.100 nan 8.280 nan 0.000 0.537 340 S N 0.083 115.884 115.700 0.168 0.000 2.368 340 S HA -0.214 4.633 4.470 0.628 0.000 0.226 340 S C 2.217 176.884 174.600 0.112 0.000 1.044 340 S CA 1.963 60.234 58.200 0.119 0.000 1.062 340 S CB -0.605 62.626 63.200 0.051 0.000 0.931 340 S HN 0.303 nan 8.310 nan 0.000 0.440 341 V N -0.068 119.908 119.914 0.104 0.000 2.282 341 V HA -0.228 4.269 4.120 0.628 0.000 0.249 341 V C 1.867 178.007 176.094 0.077 0.000 1.057 341 V CA 2.032 64.372 62.300 0.067 0.000 1.032 341 V CB -0.705 31.159 31.823 0.069 0.000 0.645 341 V HN 0.678 nan 8.190 nan 0.000 0.447 342 W N 0.234 121.560 121.300 0.042 0.000 2.381 342 W HA -0.093 4.637 4.660 0.116 0.000 0.301 342 W C 2.248 178.774 176.519 0.011 0.000 1.205 342 W CA 1.546 58.904 57.345 0.022 0.000 1.285 342 W CB -0.176 29.298 29.460 0.023 0.000 1.133 342 W HN 0.160 nan 8.180 nan 0.000 0.521 343 I N 0.454 121.181 120.570 0.261 0.000 2.163 343 I HA -0.260 4.287 4.170 0.628 0.000 0.243 343 I C 2.654 178.715 176.117 -0.093 0.000 1.085 343 I CA 1.715 63.092 61.300 0.128 0.000 1.347 343 I CB -1.294 36.828 38.000 0.204 0.000 1.044 343 I HN 0.163 nan 8.210 nan 0.000 0.408 344 G N 0.339 109.107 108.800 -0.054 0.000 2.440 344 G HA2 -0.211 4.125 3.960 0.628 0.000 0.218 344 G HA3 -0.211 4.125 3.960 0.628 0.000 0.218 344 G C 1.703 176.493 174.900 -0.183 0.000 1.154 344 G CA 0.897 45.956 45.100 -0.068 0.000 0.767 344 G HN 0.519 nan 8.290 nan 0.000 0.552 345 G N 0.219 108.844 108.800 -0.291 0.000 2.408 345 G HA2 -0.156 4.180 3.960 0.628 0.000 0.217 345 G HA3 -0.156 4.180 3.960 0.628 0.000 0.217 345 G C 2.072 176.655 174.900 -0.528 0.000 1.150 345 G CA 1.520 46.380 45.100 -0.401 0.000 0.776 345 G HN 0.511 nan 8.290 nan 0.000 0.542 346 S N 0.244 115.525 115.700 -0.698 0.000 2.368 346 S HA -0.086 4.761 4.470 0.628 0.000 0.225 346 S C 2.414 176.812 174.600 -0.335 0.000 1.030 346 S CA 1.209 59.031 58.200 -0.630 0.000 0.999 346 S CB -0.284 62.468 63.200 -0.747 0.000 0.844 346 S HN 0.370 nan 8.310 nan 0.000 0.459 347 I N 0.903 121.312 120.570 -0.269 0.000 2.142 347 I HA -0.146 4.401 4.170 0.628 0.000 0.240 347 I C 2.398 178.342 176.117 -0.288 0.000 1.078 347 I CA 1.023 62.202 61.300 -0.202 0.000 1.343 347 I CB -0.462 37.453 38.000 -0.143 0.000 1.046 347 I HN 0.325 nan 8.210 nan 0.000 0.405 348 L N 1.477 122.471 121.223 -0.383 0.000 1.971 348 L HA -0.210 4.507 4.340 0.628 0.000 0.215 348 L C 2.501 178.802 176.870 -0.949 0.000 1.072 348 L CA 2.354 56.827 54.840 -0.611 0.000 0.758 348 L CB -0.834 40.847 42.059 -0.630 0.000 0.889 348 L HN 0.220 nan 8.230 nan 0.000 0.433 349 A N -2.061 120.229 122.820 -0.883 0.000 2.178 349 A HA -0.124 4.573 4.320 0.628 0.000 0.218 349 A C 2.295 179.788 177.584 -0.151 0.000 1.157 349 A CA 1.716 53.338 52.037 -0.692 0.000 0.689 349 A CB -0.626 18.238 19.000 -0.225 0.000 0.787 349 A HN 0.564 nan 8.150 nan 0.000 0.465 350 S N -0.671 114.921 115.700 -0.179 0.000 2.486 350 S HA 0.234 5.081 4.470 0.628 0.000 0.220 350 S C 0.651 175.244 174.600 -0.013 0.000 1.011 350 S CA -0.348 57.831 58.200 -0.036 0.000 0.921 350 S CB -0.225 62.945 63.200 -0.051 0.000 0.785 350 S HN 0.507 nan 8.310 nan 0.000 0.517 351 L N 2.771 123.949 121.223 -0.076 0.000 2.525 351 L HA 0.018 4.735 4.340 0.628 0.000 0.278 351 L C 1.778 178.681 176.870 0.054 0.000 1.218 351 L CA -0.247 54.575 54.840 -0.030 0.000 0.878 351 L CB 0.307 42.319 42.059 -0.078 0.000 1.127 351 L HN 0.317 nan 8.230 nan 0.000 0.492 352 S N -0.055 115.668 115.700 0.038 0.000 2.419 352 S HA -0.183 4.664 4.470 0.628 0.000 0.235 352 S C 1.594 176.232 174.600 0.063 0.000 1.019 352 S CA 1.384 59.617 58.200 0.054 0.000 0.982 352 S CB -0.654 62.564 63.200 0.030 0.000 0.789 352 S HN 0.875 nan 8.310 nan 0.000 0.490 353 T N -2.207 112.376 114.554 0.047 0.000 3.085 353 T HA 0.166 4.892 4.350 0.628 0.000 0.263 353 T C 1.142 175.876 174.700 0.056 0.000 1.127 353 T CA 0.173 62.295 62.100 0.037 0.000 1.103 353 T CB -0.621 68.254 68.868 0.011 0.000 0.921 353 T HN 0.334 nan 8.240 nan 0.000 0.510 354 F N 2.534 122.422 119.950 -0.104 0.000 2.710 354 F HA 0.123 5.033 4.527 0.639 0.000 0.298 354 F C 2.545 178.287 175.800 -0.097 0.000 1.137 354 F CA -0.063 57.812 58.000 -0.209 0.000 1.444 354 F CB -0.245 38.564 39.000 -0.319 0.000 1.111 354 F HN 0.277 nan 8.300 nan 0.000 0.580 355 Q N 0.449 120.322 119.800 0.122 0.000 2.112 355 Q HA -0.262 4.455 4.340 0.628 0.000 0.206 355 Q C 1.277 177.358 176.000 0.134 0.000 0.987 355 Q CA 1.944 57.881 55.803 0.225 0.000 0.858 355 Q CB -0.848 27.981 28.738 0.151 0.000 0.905 355 Q HN 0.559 nan 8.270 nan 0.000 0.420 356 Q N -0.672 119.118 119.800 -0.018 0.000 2.280 356 Q HA 0.108 4.825 4.340 0.628 0.000 0.202 356 Q C 1.314 177.229 176.000 -0.142 0.000 0.903 356 Q CA 0.162 55.944 55.803 -0.035 0.000 0.948 356 Q CB 0.262 28.990 28.738 -0.017 0.000 1.058 356 Q HN 0.518 nan 8.270 nan 0.000 0.493 357 M N -1.027 118.311 119.600 -0.436 0.000 2.461 357 M HA 0.160 5.017 4.480 0.628 0.000 0.255 357 M C -0.178 175.810 176.300 -0.520 0.000 1.137 357 M CA 0.072 55.012 55.300 -0.599 0.000 1.086 357 M CB -0.010 31.911 32.600 -1.131 0.000 1.356 357 M HN 0.118 nan 8.290 nan 0.000 0.487 358 W N 1.864 122.899 121.300 -0.440 0.000 2.123 358 W HA 0.188 5.212 4.660 0.608 0.000 0.351 358 W C 0.204 176.752 176.519 0.048 0.000 1.292 358 W CA -0.169 57.099 57.345 -0.128 0.000 1.263 358 W CB 0.302 29.717 29.460 -0.075 0.000 1.165 358 W HN -0.042 nan 8.180 nan 0.000 0.590 359 I N 2.864 123.699 120.570 0.442 0.000 2.328 359 I HA 0.135 4.681 4.170 0.628 0.000 0.287 359 I C 0.636 177.019 176.117 0.443 0.000 1.012 359 I CA -0.647 60.866 61.300 0.354 0.000 1.195 359 I CB 0.461 38.660 38.000 0.333 0.000 1.350 359 I HN 0.371 nan 8.210 nan 0.000 0.464 360 T N 2.415 117.130 114.554 0.268 0.000 2.874 360 T HA 0.248 4.975 4.350 0.628 0.000 0.281 360 T C 1.125 175.816 174.700 -0.014 0.000 0.994 360 T CA -0.721 61.489 62.100 0.183 0.000 1.015 360 T CB 1.872 70.793 68.868 0.088 0.000 1.028 360 T HN 0.393 nan 8.240 nan 0.000 0.523 361 K N 0.080 120.433 120.400 -0.079 0.000 2.063 361 K HA -0.139 4.558 4.320 0.628 0.000 0.208 361 K C 2.277 178.737 176.600 -0.234 0.000 1.048 361 K CA 1.269 57.334 56.287 -0.370 0.000 0.928 361 K CB -0.494 31.943 32.500 -0.106 0.000 0.713 361 K HN 0.746 nan 8.250 nan 0.000 0.442 362 Q N 1.088 120.824 119.800 -0.107 0.000 2.029 362 Q HA -0.225 4.492 4.340 0.628 0.000 0.209 362 Q C 1.770 177.715 176.000 -0.091 0.000 0.999 362 Q CA 1.982 57.737 55.803 -0.081 0.000 0.857 362 Q CB -0.082 28.631 28.738 -0.041 0.000 0.926 362 Q HN 0.420 nan 8.270 nan 0.000 0.415 363 E N -0.825 119.340 120.200 -0.058 0.000 2.160 363 E HA -0.226 4.501 4.350 0.628 0.000 0.195 363 E C 1.811 178.377 176.600 -0.057 0.000 0.991 363 E CA 1.323 57.703 56.400 -0.034 0.000 0.810 363 E CB -0.307 29.407 29.700 0.023 0.000 0.742 363 E HN 0.405 nan 8.360 nan 0.000 0.466 364 Y N 2.020 122.152 120.300 -0.280 0.000 2.130 364 Y HA -0.152 4.777 4.550 0.631 0.000 0.287 364 Y C 1.771 177.525 175.900 -0.243 0.000 1.124 364 Y CA 1.504 59.398 58.100 -0.342 0.000 1.118 364 Y CB -0.158 37.774 38.460 -0.880 0.000 0.994 364 Y HN -0.121 nan 8.280 nan 0.000 0.497 365 D N 0.217 120.396 120.400 -0.369 0.000 2.311 365 D HA -0.153 4.864 4.640 0.628 0.000 0.212 365 D C 1.605 177.743 176.300 -0.270 0.000 0.972 365 D CA 1.479 55.275 54.000 -0.340 0.000 0.887 365 D CB -0.010 40.688 40.800 -0.169 0.000 0.915 365 D HN 0.646 nan 8.370 nan 0.000 0.497 366 E N -0.885 119.187 120.200 -0.214 0.000 2.340 366 E HA 0.195 4.922 4.350 0.628 0.000 0.198 366 E C 1.448 177.964 176.600 -0.140 0.000 0.961 366 E CA 0.286 56.598 56.400 -0.146 0.000 0.905 366 E CB 0.614 30.258 29.700 -0.094 0.000 0.884 366 E HN 0.128 nan 8.360 nan 0.000 0.491 367 A N 0.823 123.547 122.820 -0.161 0.000 2.312 367 A HA 0.505 5.202 4.320 0.628 0.000 0.215 367 A C 0.917 178.418 177.584 -0.139 0.000 1.256 367 A CA 0.590 52.560 52.037 -0.112 0.000 0.966 367 A CB 0.706 19.676 19.000 -0.049 0.000 1.053 367 A HN 0.219 nan 8.150 nan 0.000 0.510 368 G N -0.625 108.005 108.800 -0.285 0.000 2.707 368 G HA2 -0.064 4.273 3.960 0.628 0.000 0.686 368 G HA3 -0.064 4.273 3.960 0.628 0.000 0.686 368 G C -1.782 173.141 174.900 0.037 0.000 1.315 368 G CA -0.326 44.598 45.100 -0.292 0.000 0.832 368 G HN -0.007 nan 8.290 nan 0.000 0.573 369 P HA -0.105 nan 4.420 nan 0.000 0.219 369 P C 2.017 179.356 177.300 0.065 0.000 1.144 369 P CA 1.995 65.286 63.100 0.318 0.000 0.806 369 P CB 0.089 31.935 31.700 0.244 0.000 0.771 370 S N -0.122 115.605 115.700 0.046 0.000 2.442 370 S HA -0.134 4.713 4.470 0.628 0.000 0.236 370 S C 1.603 176.178 174.600 -0.042 0.000 1.007 370 S CA 0.788 59.003 58.200 0.026 0.000 0.965 370 S CB -1.187 62.070 63.200 0.095 0.000 0.773 370 S HN 0.240 nan 8.310 nan 0.000 0.504 371 I N -0.952 119.613 120.570 -0.008 0.000 3.334 371 I HA 0.176 4.723 4.170 0.628 0.000 0.282 371 I C 1.718 177.803 176.117 -0.054 0.000 1.313 371 I CA 0.319 61.621 61.300 0.004 0.000 1.396 371 I CB -0.271 37.761 38.000 0.052 0.000 1.054 371 I HN 0.153 nan 8.210 nan 0.000 0.495 372 V N 1.480 121.265 119.914 -0.216 0.000 3.541 372 V HA 0.040 4.537 4.120 0.628 0.000 0.267 372 V C 0.967 176.884 176.094 -0.296 0.000 1.213 372 V CA 0.630 62.772 62.300 -0.262 0.000 1.149 372 V CB -0.801 30.849 31.823 -0.287 0.000 0.822 372 V HN 0.467 nan 8.190 nan 0.000 0.462 373 H N 0.705 119.786 119.070 0.018 0.000 2.499 373 H HA 0.767 5.700 4.556 0.628 0.000 0.352 373 H C 0.546 175.879 175.328 0.008 0.000 1.237 373 H CA 0.410 56.464 56.048 0.009 0.000 1.343 373 H CB 0.886 30.659 29.762 0.018 0.000 1.578 373 H HN 0.370 nan 8.280 nan 0.000 0.577 374 R N -0.003 120.586 120.500 0.149 0.000 3.112 374 R HA 0.780 5.497 4.340 0.628 0.000 0.227 374 R C 0.048 176.380 176.300 0.054 0.000 1.519 374 R CA -0.165 55.984 56.100 0.082 0.000 1.051 374 R CB -0.376 29.969 30.300 0.075 0.000 1.652 374 R HN 0.836 nan 8.270 nan 0.000 0.517 375 K N 0.000 120.412 120.400 0.020 0.000 2.780 375 K HA 0.000 4.697 4.320 0.628 0.000 0.191 375 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 375 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 375 K HN 0.000 nan 8.250 nan 0.000 0.543