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 3fem_1_F DATA FIRST_RESID 3 DATA SEQUENCE GEDFKIKSGL AQMLKGGVIM DVVTPEQAKI AEKSGACAVM ALESIPADMR DATA SEQUENCE KSGKVCRMSD PKMIKDIMNS VSIPVMAKVR IGHFVEAQII EALEVDYIDE DATA SEQUENCE SEVLTPADWT HHIEKDKFKV PFVCGAKDLG EALRRINEGA AMIRTKGEAG DATA SEQUENCE TGDVSEAVKH IRRITEEIKA CQQLKSEDDI AKVAEEMRVP VSLLKDVLEK DATA SEQUENCE GKLPVVNFAA GGVATPADAA LLMQLGCDGV FVGSGIFKSS NPVRLATAVV DATA SEQUENCE EATTHFDNPS KLLEVSSDLG ELMGGVSIES I 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.990 174.900 0.150 0.000 0.946 3 G CA 0.000 45.158 45.100 0.097 0.000 0.502 4 E N 1.129 121.386 120.200 0.094 0.000 2.045 4 E HA -0.203 4.147 4.350 0.000 0.000 0.212 4 E C 2.205 178.857 176.600 0.087 0.000 1.039 4 E CA 2.533 58.980 56.400 0.078 0.000 0.860 4 E CB -0.169 29.561 29.700 0.049 0.000 0.776 4 E HN 0.545 nan 8.360 nan 0.000 0.467 5 D N 0.262 120.715 120.400 0.089 0.000 2.154 5 D HA -0.263 4.377 4.640 0.000 0.000 0.190 5 D C 1.825 178.196 176.300 0.119 0.000 1.003 5 D CA 1.356 55.410 54.000 0.089 0.000 0.849 5 D CB -0.957 39.896 40.800 0.087 0.000 0.942 5 D HN 0.251 nan 8.370 nan 0.000 0.446 6 F N 1.463 121.427 119.950 0.023 0.000 2.069 6 F HA -0.119 4.408 4.527 0.000 0.000 0.298 6 F C 2.079 177.897 175.800 0.030 0.000 1.113 6 F CA 1.596 59.614 58.000 0.030 0.000 1.214 6 F CB -0.145 38.871 39.000 0.027 0.000 0.978 6 F HN -0.199 nan 8.300 nan 0.000 0.474 7 K N 0.259 120.724 120.400 0.108 0.000 2.281 7 K HA -0.168 4.152 4.320 0.000 0.000 0.203 7 K C 1.966 178.508 176.600 -0.097 0.000 1.046 7 K CA 1.621 57.902 56.287 -0.010 0.000 0.938 7 K CB -0.315 32.246 32.500 0.102 0.000 0.737 7 K HN 0.423 nan 8.250 nan 0.000 0.458 8 I N 0.883 121.407 120.570 -0.076 0.000 2.233 8 I HA -0.258 3.912 4.170 0.000 0.000 0.243 8 I C 2.004 178.040 176.117 -0.135 0.000 1.093 8 I CA 1.232 62.485 61.300 -0.078 0.000 1.380 8 I CB -0.142 37.834 38.000 -0.039 0.000 1.067 8 I HN 0.062 nan 8.210 nan 0.000 0.413 9 K N 0.361 120.649 120.400 -0.185 0.000 2.032 9 K HA -0.178 4.142 4.320 0.000 0.000 0.209 9 K C 2.357 178.788 176.600 -0.282 0.000 1.048 9 K CA 1.737 57.896 56.287 -0.213 0.000 0.927 9 K CB -0.398 31.988 32.500 -0.190 0.000 0.712 9 K HN 0.115 nan 8.250 nan 0.000 0.441 10 S N 0.338 115.720 115.700 -0.529 0.000 2.365 10 S HA -0.172 4.298 4.470 0.000 0.000 0.225 10 S C 2.127 176.625 174.600 -0.170 0.000 1.039 10 S CA 1.714 59.649 58.200 -0.442 0.000 1.033 10 S CB -0.757 62.105 63.200 -0.564 0.000 0.887 10 S HN 0.528 nan 8.310 nan 0.000 0.447 11 G N 1.482 110.201 108.800 -0.136 0.000 2.476 11 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 11 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 11 G C 1.427 176.319 174.900 -0.012 0.000 1.164 11 G CA 1.086 46.154 45.100 -0.052 0.000 0.768 11 G HN 0.524 nan 8.290 nan 0.000 0.560 12 L N 0.693 121.901 121.223 -0.026 0.000 2.012 12 L HA -0.122 4.218 4.340 0.000 0.000 0.210 12 L C 3.444 180.437 176.870 0.206 0.000 1.073 12 L CA 1.251 56.114 54.840 0.038 0.000 0.748 12 L CB -0.472 41.513 42.059 -0.124 0.000 0.891 12 L HN 0.322 nan 8.230 nan 0.000 0.431 13 A N -1.034 121.895 122.820 0.181 0.000 1.858 13 A HA -0.244 4.076 4.320 0.000 0.000 0.216 13 A C 2.262 179.877 177.584 0.052 0.000 1.190 13 A CA 1.428 53.557 52.037 0.154 0.000 0.617 13 A CB -0.620 18.424 19.000 0.073 0.000 0.827 13 A HN 0.390 nan 8.150 nan 0.000 0.443 14 Q N -0.639 119.189 119.800 0.046 0.000 2.234 14 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 14 Q C 2.057 178.102 176.000 0.075 0.000 0.980 14 Q CA 1.772 57.612 55.803 0.063 0.000 0.869 14 Q CB -0.277 28.483 28.738 0.037 0.000 0.912 14 Q HN 0.880 nan 8.270 nan 0.000 0.436 15 M N -1.296 118.344 119.600 0.066 0.000 2.557 15 M HA -0.060 4.420 4.480 0.000 0.000 0.259 15 M C 0.907 177.247 176.300 0.067 0.000 1.086 15 M CA 1.033 56.371 55.300 0.063 0.000 1.096 15 M CB 0.047 32.683 32.600 0.060 0.000 1.424 15 M HN 0.073 nan 8.290 nan 0.000 0.488 16 L N 0.667 121.934 121.223 0.074 0.000 2.591 16 L HA 0.187 4.527 4.340 0.000 0.000 0.228 16 L C 0.688 177.695 176.870 0.228 0.000 1.133 16 L CA -0.180 54.711 54.840 0.084 0.000 0.880 16 L CB -0.324 41.695 42.059 -0.066 0.000 1.033 16 L HN 0.215 nan 8.230 nan 0.000 0.450 17 K N 0.783 121.300 120.400 0.194 0.000 2.569 17 K HA -0.030 4.290 4.320 0.000 0.000 0.280 17 K C 1.228 177.852 176.600 0.040 0.000 0.984 17 K CA 1.063 57.438 56.287 0.146 0.000 1.064 17 K CB 0.266 32.821 32.500 0.091 0.000 0.866 17 K HN 0.320 nan 8.250 nan 0.000 0.492 18 G N 1.900 110.651 108.800 -0.081 0.000 2.205 18 G HA2 -0.259 3.701 3.960 0.000 0.000 0.261 18 G HA3 -0.259 3.701 3.960 0.000 0.000 0.261 18 G C 0.499 175.335 174.900 -0.106 0.000 0.980 18 G CA 0.232 45.277 45.100 -0.092 0.000 0.632 18 G HN 0.879 nan 8.290 nan 0.000 0.533 19 G N -1.394 107.360 108.800 -0.077 0.000 2.543 19 G HA2 0.641 4.601 3.960 0.000 0.000 0.290 19 G HA3 0.641 4.601 3.960 0.000 0.000 0.290 19 G C -0.639 174.207 174.900 -0.090 0.000 1.310 19 G CA 0.078 45.150 45.100 -0.047 0.000 1.025 19 G HN 0.994 nan 8.290 nan 0.000 0.502 20 V N 0.374 120.246 119.914 -0.071 0.000 2.525 20 V HA 0.337 4.458 4.120 0.000 0.000 0.299 20 V C -0.638 175.385 176.094 -0.118 0.000 1.034 20 V CA -0.417 61.828 62.300 -0.093 0.000 0.863 20 V CB 1.380 33.161 31.823 -0.070 0.000 0.999 20 V HN 0.532 nan 8.190 nan 0.000 0.423 21 I N 5.602 126.034 120.570 -0.230 0.000 2.428 21 I HA 0.532 4.702 4.170 0.000 0.000 0.296 21 I C 0.129 176.190 176.117 -0.094 0.000 0.985 21 I CA -0.013 61.124 61.300 -0.272 0.000 1.260 21 I CB 1.347 38.952 38.000 -0.659 0.000 1.389 21 I HN 0.416 nan 8.210 nan 0.000 0.484 22 M N 3.763 123.361 119.600 -0.003 0.000 2.395 22 M HA 0.355 4.835 4.480 0.000 0.000 0.307 22 M C -1.342 175.034 176.300 0.128 0.000 1.091 22 M CA -0.842 54.512 55.300 0.090 0.000 0.919 22 M CB 1.947 34.619 32.600 0.119 0.000 1.662 22 M HN 0.402 nan 8.290 nan 0.000 0.440 23 D N 2.696 123.194 120.400 0.164 0.000 2.343 23 D HA 0.358 4.998 4.640 0.000 0.000 0.255 23 D C -0.643 175.723 176.300 0.110 0.000 1.187 23 D CA 0.127 54.206 54.000 0.130 0.000 0.875 23 D CB 0.891 41.766 40.800 0.126 0.000 1.136 23 D HN 0.336 nan 8.370 nan 0.000 0.469 24 V N 0.423 120.346 119.914 0.015 0.000 2.769 24 V HA 0.533 4.653 4.120 0.000 0.000 0.312 24 V C 0.365 176.387 176.094 -0.119 0.000 1.061 24 V CA -0.758 61.475 62.300 -0.111 0.000 0.931 24 V CB 1.934 33.701 31.823 -0.093 0.000 1.010 24 V HN 0.269 nan 8.190 nan 0.000 0.433 25 V N 1.868 121.664 119.914 -0.196 0.000 3.612 25 V HA 0.293 4.413 4.120 0.000 0.000 0.268 25 V C 0.815 176.832 176.094 -0.129 0.000 1.365 25 V CA 1.323 63.541 62.300 -0.136 0.000 1.044 25 V CB 0.436 32.180 31.823 -0.133 0.000 0.820 25 V HN 1.227 nan 8.190 nan 0.000 0.444 26 T N -4.411 110.043 114.554 -0.166 0.000 2.885 26 T HA 0.376 4.727 4.350 0.000 0.000 0.322 26 T C -2.673 171.953 174.700 -0.122 0.000 1.387 26 T CA -1.188 60.837 62.100 -0.124 0.000 1.041 26 T CB 1.962 70.758 68.868 -0.120 0.000 1.287 26 T HN -0.191 nan 8.240 nan 0.000 0.491 27 P HA -0.102 nan 4.420 nan 0.000 0.216 27 P C 1.178 178.444 177.300 -0.057 0.000 1.153 27 P CA 1.351 64.417 63.100 -0.056 0.000 0.858 27 P CB 0.088 31.766 31.700 -0.037 0.000 0.789 28 E N -0.559 119.603 120.200 -0.064 0.000 2.058 28 E HA -0.224 4.126 4.350 0.000 0.000 0.194 28 E C 2.209 178.771 176.600 -0.063 0.000 0.997 28 E CA 1.283 57.656 56.400 -0.047 0.000 0.801 28 E CB -0.858 28.816 29.700 -0.044 0.000 0.746 28 E HN 0.347 nan 8.360 nan 0.000 0.450 29 Q N -0.423 119.267 119.800 -0.182 0.000 2.084 29 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 29 Q C 2.126 178.041 176.000 -0.142 0.000 0.978 29 Q CA 1.395 56.970 55.803 -0.381 0.000 0.844 29 Q CB -0.179 28.077 28.738 -0.803 0.000 0.898 29 Q HN 0.337 nan 8.270 nan 0.000 0.426 30 A N 1.202 123.963 122.820 -0.098 0.000 1.865 30 A HA -0.264 4.056 4.320 0.000 0.000 0.217 30 A C 1.899 179.501 177.584 0.030 0.000 1.191 30 A CA 1.851 53.878 52.037 -0.017 0.000 0.623 30 A CB -0.432 18.551 19.000 -0.028 0.000 0.826 30 A HN 0.250 nan 8.150 nan 0.000 0.444 31 K N -0.477 119.936 120.400 0.020 0.000 2.063 31 K HA -0.096 4.224 4.320 0.000 0.000 0.208 31 K C 1.827 178.465 176.600 0.064 0.000 1.048 31 K CA 1.401 57.708 56.287 0.033 0.000 0.928 31 K CB -0.336 32.177 32.500 0.022 0.000 0.713 31 K HN 0.443 nan 8.250 nan 0.000 0.442 32 I N 1.162 121.795 120.570 0.105 0.000 2.226 32 I HA -0.241 3.929 4.170 0.000 0.000 0.245 32 I C 2.506 178.713 176.117 0.151 0.000 1.100 32 I CA 1.364 62.756 61.300 0.153 0.000 1.374 32 I CB -1.362 36.810 38.000 0.287 0.000 1.057 32 I HN 0.117 nan 8.210 nan 0.000 0.413 33 A N 0.474 123.415 122.820 0.202 0.000 1.873 33 A HA -0.238 4.082 4.320 0.000 0.000 0.215 33 A C 2.387 180.015 177.584 0.072 0.000 1.186 33 A CA 1.768 53.898 52.037 0.155 0.000 0.616 33 A CB -0.688 18.425 19.000 0.188 0.000 0.823 33 A HN 0.493 nan 8.150 nan 0.000 0.442 34 E N -0.206 120.028 120.200 0.058 0.000 2.038 34 E HA -0.223 4.127 4.350 0.000 0.000 0.195 34 E C 1.438 178.053 176.600 0.026 0.000 1.000 34 E CA 1.314 57.733 56.400 0.032 0.000 0.803 34 E CB -0.049 29.666 29.700 0.025 0.000 0.750 34 E HN 0.262 nan 8.360 nan 0.000 0.448 35 K N 0.280 120.698 120.400 0.031 0.000 2.519 35 K HA -0.006 4.314 4.320 0.000 0.000 0.196 35 K C 1.854 178.465 176.600 0.019 0.000 1.041 35 K CA 0.478 56.779 56.287 0.024 0.000 0.954 35 K CB 0.049 32.565 32.500 0.028 0.000 0.774 35 K HN 0.020 nan 8.250 nan 0.000 0.480 36 S N -0.974 114.738 115.700 0.019 0.000 2.486 36 S HA 0.132 4.602 4.470 0.000 0.000 0.220 36 S C 1.232 175.831 174.600 -0.001 0.000 1.011 36 S CA 0.726 58.929 58.200 0.006 0.000 0.921 36 S CB 0.615 63.815 63.200 -0.001 0.000 0.785 36 S HN 0.539 nan 8.310 nan 0.000 0.517 37 G N 1.006 109.807 108.800 0.001 0.000 2.205 37 G HA2 -0.062 3.898 3.960 0.000 0.000 0.180 37 G HA3 -0.062 3.898 3.960 0.000 0.000 0.180 37 G C 0.130 175.022 174.900 -0.014 0.000 1.004 37 G CA -0.291 44.805 45.100 -0.007 0.000 0.670 37 G HN 0.728 nan 8.290 nan 0.000 0.496 38 A N 0.255 123.069 122.820 -0.009 0.000 2.546 38 A HA 0.433 4.753 4.320 0.000 0.000 0.243 38 A C 2.027 179.596 177.584 -0.026 0.000 1.063 38 A CA 1.044 53.070 52.037 -0.018 0.000 0.757 38 A CB -0.169 18.831 19.000 -0.000 0.000 0.991 38 A HN 1.835 nan 8.150 nan 0.000 0.503 39 C N 1.330 120.603 119.300 -0.044 0.000 2.468 39 C HA 0.522 4.982 4.460 0.000 0.000 0.277 39 C C 1.045 175.996 174.990 -0.065 0.000 1.400 39 C CA 0.435 59.426 59.018 -0.046 0.000 1.770 39 C CB -1.779 25.936 27.740 -0.041 0.000 1.905 39 C HN 1.698 nan 8.230 nan 0.000 0.519 40 A N -0.261 122.508 122.820 -0.086 0.000 2.540 40 A HA 0.672 4.992 4.320 0.000 0.000 0.291 40 A C -0.968 176.579 177.584 -0.062 0.000 1.083 40 A CA 0.238 52.223 52.037 -0.085 0.000 0.650 40 A CB 0.471 19.369 19.000 -0.170 0.000 1.292 40 A HN 1.494 nan 8.150 nan 0.000 0.435 41 V N -2.285 117.610 119.914 -0.032 0.000 2.876 41 V HA 0.877 4.997 4.120 0.000 0.000 0.312 41 V C -0.486 175.615 176.094 0.013 0.000 1.085 41 V CA -0.678 61.622 62.300 0.001 0.000 0.945 41 V CB 1.719 33.552 31.823 0.017 0.000 1.017 41 V HN 1.321 nan 8.190 nan 0.000 0.428 42 M N 4.621 124.247 119.600 0.044 0.000 2.055 42 M HA 0.790 5.270 4.480 0.000 0.000 0.347 42 M C 0.141 176.456 176.300 0.025 0.000 1.123 42 M CA -0.122 55.211 55.300 0.055 0.000 1.035 42 M CB 0.451 33.120 32.600 0.115 0.000 1.484 42 M HN 1.201 nan 8.290 nan 0.000 0.428 43 A N 5.999 128.821 122.820 0.004 0.000 2.409 43 A HA 0.619 4.939 4.320 0.000 0.000 0.267 43 A C -1.110 176.462 177.584 -0.020 0.000 1.127 43 A CA -0.387 51.641 52.037 -0.015 0.000 0.795 43 A CB -0.390 18.598 19.000 -0.020 0.000 1.061 43 A HN 1.026 nan 8.150 nan 0.000 0.502 44 L N -0.050 121.158 121.223 -0.026 0.000 2.545 44 L HA 0.538 4.878 4.340 0.000 0.000 0.258 44 L C 0.186 177.036 176.870 -0.033 0.000 0.942 44 L CA -0.565 54.259 54.840 -0.028 0.000 0.855 44 L CB 1.357 43.406 42.059 -0.017 0.000 1.374 44 L HN 0.720 nan 8.230 nan 0.000 0.411 45 E N 0.067 120.248 120.200 -0.033 0.000 2.435 45 E HA 0.204 4.554 4.350 0.000 0.000 0.195 45 E C 0.375 176.959 176.600 -0.027 0.000 1.029 45 E CA 0.421 56.801 56.400 -0.033 0.000 0.865 45 E CB 0.414 30.096 29.700 -0.031 0.000 0.833 45 E HN 0.517 nan 8.360 nan 0.000 0.510 46 S N 0.103 115.790 115.700 -0.022 0.000 2.556 46 S HA 0.511 4.981 4.470 0.000 0.000 0.271 46 S C -1.552 173.045 174.600 -0.006 0.000 1.135 46 S CA -0.952 57.240 58.200 -0.013 0.000 0.858 46 S CB 0.974 64.167 63.200 -0.011 0.000 1.114 46 S HN 0.152 nan 8.310 nan 0.000 0.468 47 I N 3.647 124.219 120.570 0.003 0.000 2.359 47 I HA 0.451 4.621 4.170 0.000 0.000 0.294 47 I C -1.755 174.373 176.117 0.018 0.000 0.987 47 I CA -2.314 58.996 61.300 0.016 0.000 1.225 47 I CB 0.705 38.721 38.000 0.026 0.000 1.366 47 I HN 0.366 nan 8.210 nan 0.000 0.466 48 P HA -0.312 nan 4.420 nan 0.000 0.219 48 P C 1.334 178.646 177.300 0.020 0.000 1.158 48 P CA 2.253 65.364 63.100 0.019 0.000 0.895 48 P CB 0.178 31.893 31.700 0.024 0.000 0.792 49 A N -1.526 121.310 122.820 0.026 0.000 2.216 49 A HA -0.143 4.178 4.320 0.000 0.000 0.214 49 A C 1.640 179.237 177.584 0.021 0.000 1.160 49 A CA 1.654 53.706 52.037 0.025 0.000 0.725 49 A CB -0.771 18.247 19.000 0.029 0.000 0.784 49 A HN 0.118 nan 8.150 nan 0.000 0.472 50 D N -1.026 119.385 120.400 0.019 0.000 2.463 50 D HA 0.083 4.723 4.640 0.000 0.000 0.237 50 D C 1.993 178.301 176.300 0.013 0.000 1.013 50 D CA 0.744 54.753 54.000 0.015 0.000 0.910 50 D CB -0.280 40.529 40.800 0.014 0.000 1.080 50 D HN 0.448 nan 8.370 nan 0.000 0.498 51 M N 0.762 120.369 119.600 0.012 0.000 2.159 51 M HA -0.107 4.373 4.480 0.000 0.000 0.263 51 M C 1.373 177.682 176.300 0.015 0.000 1.063 51 M CA 1.274 56.581 55.300 0.010 0.000 1.110 51 M CB -0.488 32.115 32.600 0.006 0.000 1.374 51 M HN -0.090 nan 8.290 nan 0.000 0.411 52 R N 1.479 121.990 120.500 0.017 0.000 2.849 52 R HA 0.059 4.399 4.340 0.000 0.000 0.238 52 R C 1.018 177.330 176.300 0.020 0.000 1.403 52 R CA 0.696 56.809 56.100 0.021 0.000 1.303 52 R CB -0.432 29.881 30.300 0.021 0.000 1.191 52 R HN 0.369 nan 8.270 nan 0.000 0.533 53 K N -1.087 119.324 120.400 0.018 0.000 2.645 53 K HA 0.107 4.427 4.320 0.000 0.000 0.203 53 K C 1.070 177.679 176.600 0.015 0.000 1.653 53 K CA 0.574 56.871 56.287 0.016 0.000 1.138 53 K CB -0.022 32.486 32.500 0.014 0.000 1.515 53 K HN 0.093 nan 8.250 nan 0.000 0.592 54 S N 0.538 116.247 115.700 0.015 0.000 2.389 54 S HA -0.114 4.356 4.470 0.000 0.000 0.229 54 S C 1.409 176.017 174.600 0.014 0.000 1.048 54 S CA 1.162 59.370 58.200 0.013 0.000 1.117 54 S CB -1.146 62.061 63.200 0.012 0.000 1.020 54 S HN 0.441 nan 8.310 nan 0.000 0.430 55 G N 3.040 111.850 108.800 0.017 0.000 2.741 55 G HA2 0.475 4.435 3.960 0.000 0.000 0.336 55 G HA3 0.475 4.435 3.960 0.000 0.000 0.336 55 G C -0.304 174.610 174.900 0.023 0.000 1.022 55 G CA -0.763 44.351 45.100 0.022 0.000 1.193 55 G HN 0.254 nan 8.290 nan 0.000 0.455 56 K N 1.026 121.438 120.400 0.019 0.000 2.132 56 K HA 0.440 4.760 4.320 0.000 0.000 0.241 56 K C -0.200 176.411 176.600 0.019 0.000 1.000 56 K CA -0.904 55.393 56.287 0.017 0.000 0.911 56 K CB 2.190 34.696 32.500 0.011 0.000 1.093 56 K HN 0.118 nan 8.250 nan 0.000 0.460 57 V N 1.606 121.531 119.914 0.019 0.000 2.479 57 V HA -0.016 4.104 4.120 0.000 0.000 0.281 57 V C 0.028 176.123 176.094 0.003 0.000 1.031 57 V CA -0.395 61.915 62.300 0.017 0.000 1.038 57 V CB 0.044 31.878 31.823 0.019 0.000 0.981 57 V HN 0.729 nan 8.190 nan 0.000 0.478 58 C N 7.051 126.348 119.300 -0.004 0.000 2.273 58 C HA 0.628 5.088 4.460 0.000 0.000 0.328 58 C C 0.717 175.687 174.990 -0.035 0.000 1.275 58 C CA -0.818 58.189 59.018 -0.017 0.000 1.704 58 C CB -0.177 27.554 27.740 -0.015 0.000 2.326 58 C HN 0.904 nan 8.230 nan 0.000 0.517 59 R N 1.808 122.282 120.500 -0.044 0.000 2.923 59 R HA 0.578 4.918 4.340 0.000 0.000 0.252 59 R C 0.041 176.289 176.300 -0.086 0.000 1.130 59 R CA -0.944 55.114 56.100 -0.070 0.000 1.043 59 R CB 1.016 31.276 30.300 -0.066 0.000 1.205 59 R HN 0.820 nan 8.270 nan 0.000 0.495 60 M N 0.938 120.461 119.600 -0.128 0.000 2.234 60 M HA -0.010 4.471 4.480 0.000 0.000 0.326 60 M C -0.578 175.670 176.300 -0.086 0.000 1.077 60 M CA 1.037 56.264 55.300 -0.121 0.000 1.052 60 M CB 0.603 33.102 32.600 -0.168 0.000 1.607 60 M HN 0.395 nan 8.290 nan 0.000 0.445 61 S N 2.323 117.981 115.700 -0.069 0.000 2.601 61 S HA 0.107 4.577 4.470 0.000 0.000 0.271 61 S C -0.583 173.988 174.600 -0.049 0.000 1.305 61 S CA -0.592 57.577 58.200 -0.052 0.000 1.022 61 S CB 0.916 64.089 63.200 -0.045 0.000 0.940 61 S HN 0.789 nan 8.310 nan 0.000 0.525 62 D N 2.041 122.418 120.400 -0.039 0.000 2.401 62 D HA 0.152 4.792 4.640 0.000 0.000 0.254 62 D C -1.558 174.724 176.300 -0.030 0.000 1.192 62 D CA -1.663 52.317 54.000 -0.033 0.000 0.885 62 D CB 0.878 41.663 40.800 -0.026 0.000 1.147 62 D HN 0.043 nan 8.370 nan 0.000 0.478 63 P HA -0.272 nan 4.420 nan 0.000 0.216 63 P C 1.357 178.646 177.300 -0.019 0.000 1.167 63 P CA 1.619 64.705 63.100 -0.022 0.000 0.914 63 P CB 0.074 31.764 31.700 -0.017 0.000 0.793 64 K N -0.753 119.637 120.400 -0.017 0.000 2.049 64 K HA -0.278 4.042 4.320 0.000 0.000 0.219 64 K C 2.042 178.630 176.600 -0.019 0.000 1.056 64 K CA 2.267 58.545 56.287 -0.016 0.000 0.946 64 K CB -0.896 31.596 32.500 -0.014 0.000 0.723 64 K HN 0.049 nan 8.250 nan 0.000 0.453 65 M N 0.903 120.489 119.600 -0.022 0.000 2.088 65 M HA -0.247 4.233 4.480 0.000 0.000 0.256 65 M C 2.112 178.395 176.300 -0.028 0.000 1.071 65 M CA 1.797 57.081 55.300 -0.027 0.000 1.097 65 M CB -0.485 32.097 32.600 -0.030 0.000 1.315 65 M HN 0.259 nan 8.290 nan 0.000 0.406 66 I N -0.116 120.438 120.570 -0.027 0.000 2.163 66 I HA -0.306 3.864 4.170 0.000 0.000 0.240 66 I C 2.389 178.494 176.117 -0.020 0.000 1.081 66 I CA 1.308 62.593 61.300 -0.025 0.000 1.353 66 I CB -0.557 37.427 38.000 -0.026 0.000 1.054 66 I HN 0.248 nan 8.210 nan 0.000 0.407 67 K N 1.487 121.877 120.400 -0.017 0.000 2.052 67 K HA -0.270 4.050 4.320 0.000 0.000 0.215 67 K C 1.565 178.157 176.600 -0.014 0.000 1.053 67 K CA 2.182 58.461 56.287 -0.013 0.000 0.934 67 K CB -0.492 32.001 32.500 -0.011 0.000 0.717 67 K HN 0.235 nan 8.250 nan 0.000 0.450 68 D N 0.067 120.458 120.400 -0.016 0.000 2.103 68 D HA -0.176 4.464 4.640 0.000 0.000 0.190 68 D C 2.042 178.330 176.300 -0.019 0.000 0.997 68 D CA 1.846 55.835 54.000 -0.017 0.000 0.833 68 D CB -0.336 40.451 40.800 -0.021 0.000 0.961 68 D HN 0.307 nan 8.370 nan 0.000 0.447 69 I N 0.851 121.407 120.570 -0.024 0.000 2.194 69 I HA -0.290 3.880 4.170 0.000 0.000 0.246 69 I C 2.424 178.532 176.117 -0.015 0.000 1.093 69 I CA 1.235 62.520 61.300 -0.025 0.000 1.355 69 I CB -0.325 37.655 38.000 -0.032 0.000 1.046 69 I HN 0.095 nan 8.210 nan 0.000 0.413 70 M N -1.662 117.931 119.600 -0.012 0.000 2.558 70 M HA 0.012 4.492 4.480 0.000 0.000 0.255 70 M C 1.078 177.375 176.300 -0.004 0.000 1.113 70 M CA 1.561 56.858 55.300 -0.005 0.000 1.097 70 M CB -0.580 32.018 32.600 -0.003 0.000 1.426 70 M HN 0.080 nan 8.290 nan 0.000 0.488 71 N N 0.687 119.384 118.700 -0.006 0.000 2.314 71 N HA 0.072 4.812 4.740 0.000 0.000 0.200 71 N C 0.151 175.659 175.510 -0.004 0.000 1.135 71 N CA 0.248 53.295 53.050 -0.005 0.000 0.835 71 N CB 0.402 38.885 38.487 -0.006 0.000 0.989 71 N HN 0.537 nan 8.380 nan 0.000 0.478 72 S N -0.601 115.096 115.700 -0.005 0.000 2.843 72 S HA 0.244 4.714 4.470 0.000 0.000 0.249 72 S C -0.320 174.280 174.600 0.000 0.000 1.047 72 S CA -0.581 57.617 58.200 -0.004 0.000 1.042 72 S CB 0.150 63.345 63.200 -0.008 0.000 0.936 72 S HN 0.001 nan 8.310 nan 0.000 0.531 73 V N -2.267 117.649 119.914 0.002 0.000 3.023 73 V HA 0.668 4.788 4.120 0.000 0.000 0.294 73 V C 0.468 176.566 176.094 0.008 0.000 1.324 73 V CA -0.214 62.090 62.300 0.006 0.000 0.979 73 V CB 1.197 33.024 31.823 0.008 0.000 1.093 73 V HN 0.055 nan 8.190 nan 0.000 0.434 74 S N 3.512 119.217 115.700 0.009 0.000 2.362 74 S HA 0.190 4.660 4.470 0.000 0.000 0.221 74 S C 1.075 175.684 174.600 0.015 0.000 1.032 74 S CA 1.145 59.351 58.200 0.010 0.000 0.973 74 S CB -0.534 62.672 63.200 0.010 0.000 0.849 74 S HN 1.035 nan 8.310 nan 0.000 0.465 75 I N 1.690 122.269 120.570 0.014 0.000 2.948 75 I HA 0.225 4.395 4.170 0.000 0.000 0.290 75 I C -2.255 173.879 176.117 0.027 0.000 1.226 75 I CA -1.807 59.503 61.300 0.017 0.000 1.413 75 I CB -0.165 37.839 38.000 0.007 0.000 1.352 75 I HN 0.072 nan 8.210 nan 0.000 0.597 76 P HA 0.135 nan 4.420 nan 0.000 0.271 76 P C -0.775 176.564 177.300 0.064 0.000 1.244 76 P CA -0.243 62.910 63.100 0.089 0.000 0.793 76 P CB 1.111 32.938 31.700 0.212 0.000 0.984 77 V N 2.132 122.097 119.914 0.085 0.000 2.577 77 V HA 0.328 4.448 4.120 0.000 0.000 0.303 77 V C 0.439 176.578 176.094 0.075 0.000 1.042 77 V CA -0.479 61.851 62.300 0.051 0.000 0.872 77 V CB 1.542 33.380 31.823 0.024 0.000 0.998 77 V HN 0.475 nan 8.190 nan 0.000 0.423 78 M N 3.578 123.209 119.600 0.051 0.000 2.573 78 M HA 0.894 5.374 4.480 0.000 0.000 0.309 78 M C -0.084 176.221 176.300 0.009 0.000 1.202 78 M CA -0.510 54.821 55.300 0.051 0.000 0.975 78 M CB 1.972 34.604 32.600 0.054 0.000 1.600 78 M HN 0.700 nan 8.290 nan 0.000 0.479 79 A N 1.338 124.143 122.820 -0.025 0.000 2.594 79 A HA 0.762 5.082 4.320 0.000 0.000 0.291 79 A C -1.423 176.115 177.584 -0.076 0.000 1.105 79 A CA -0.880 51.128 52.037 -0.048 0.000 0.694 79 A CB 1.793 20.758 19.000 -0.058 0.000 1.291 79 A HN 0.796 nan 8.150 nan 0.000 0.410 80 K N -0.045 120.312 120.400 -0.071 0.000 2.156 80 K HA 0.689 5.009 4.320 0.000 0.000 0.254 80 K C -0.762 175.784 176.600 -0.091 0.000 0.950 80 K CA -0.563 55.678 56.287 -0.078 0.000 0.849 80 K CB 2.062 34.526 32.500 -0.060 0.000 1.100 80 K HN 0.847 nan 8.250 nan 0.000 0.434 81 V N -0.969 118.894 119.914 -0.085 0.000 3.078 81 V HA 0.570 4.690 4.120 0.000 0.000 0.311 81 V C -0.607 175.448 176.094 -0.066 0.000 1.138 81 V CA -1.345 60.901 62.300 -0.090 0.000 1.007 81 V CB 1.790 33.571 31.823 -0.070 0.000 1.045 81 V HN 0.673 nan 8.190 nan 0.000 0.432 82 R N 1.609 122.061 120.500 -0.081 0.000 2.594 82 R HA 0.513 4.853 4.340 0.000 0.000 0.272 82 R C -0.136 176.122 176.300 -0.070 0.000 1.074 82 R CA -0.478 55.576 56.100 -0.076 0.000 1.105 82 R CB 0.851 31.114 30.300 -0.061 0.000 1.008 82 R HN 0.713 nan 8.270 nan 0.000 0.472 83 I N 2.196 122.669 120.570 -0.163 0.000 2.741 83 I HA -0.179 3.991 4.170 0.000 0.000 0.288 83 I C 1.421 177.396 176.117 -0.237 0.000 1.192 83 I CA 1.487 62.637 61.300 -0.250 0.000 1.426 83 I CB 0.402 38.124 38.000 -0.463 0.000 1.367 83 I HN 1.036 nan 8.210 nan 0.000 0.563 84 G N 4.532 113.246 108.800 -0.144 0.000 2.205 84 G HA2 -0.309 3.651 3.960 0.000 0.000 0.261 84 G HA3 -0.309 3.651 3.960 0.000 0.000 0.261 84 G C 0.587 175.450 174.900 -0.061 0.000 0.980 84 G CA -0.075 44.988 45.100 -0.061 0.000 0.632 84 G HN 0.769 nan 8.290 nan 0.000 0.533 85 H N 1.518 120.500 119.070 -0.146 0.000 2.998 85 H HA 0.338 4.894 4.556 0.000 0.000 0.241 85 H C 1.820 177.063 175.328 -0.143 0.000 1.852 85 H CA -0.261 55.649 56.048 -0.229 0.000 1.419 85 H CB -0.974 28.686 29.762 -0.170 0.000 1.793 85 H HN 0.448 nan 8.280 nan 0.000 0.553 86 F N 0.769 120.838 119.950 0.199 0.000 2.161 86 F HA -0.190 4.337 4.527 0.000 0.000 0.300 86 F C 1.833 177.857 175.800 0.374 0.000 1.089 86 F CA 0.606 58.779 58.000 0.288 0.000 1.282 86 F CB -1.235 37.923 39.000 0.263 0.000 1.010 86 F HN 0.129 nan 8.300 nan 0.000 0.485 87 V N 0.595 120.701 119.914 0.320 0.000 2.427 87 V HA -0.244 3.876 4.120 0.000 0.000 0.248 87 V C 2.520 178.784 176.094 0.283 0.000 1.051 87 V CA 2.111 64.630 62.300 0.365 0.000 1.048 87 V CB -0.777 31.186 31.823 0.233 0.000 0.666 87 V HN 0.397 nan 8.190 nan 0.000 0.456 88 E N 0.044 120.371 120.200 0.211 0.000 2.085 88 E HA -0.250 4.100 4.350 0.000 0.000 0.194 88 E C 2.327 178.941 176.600 0.023 0.000 0.994 88 E CA 1.439 57.770 56.400 -0.116 0.000 0.801 88 E CB -0.263 29.132 29.700 -0.509 0.000 0.743 88 E HN 0.610 nan 8.360 nan 0.000 0.453 89 A N 0.811 123.704 122.820 0.122 0.000 1.877 89 A HA -0.268 4.052 4.320 0.000 0.000 0.216 89 A C 2.026 179.777 177.584 0.278 0.000 1.186 89 A CA 1.555 53.641 52.037 0.083 0.000 0.620 89 A CB -0.569 18.406 19.000 -0.042 0.000 0.822 89 A HN 0.216 nan 8.150 nan 0.000 0.443 90 Q N -0.530 119.588 119.800 0.530 0.000 2.096 90 Q HA -0.187 4.153 4.340 0.000 0.000 0.208 90 Q C 1.982 178.131 176.000 0.249 0.000 0.993 90 Q CA 1.849 57.944 55.803 0.487 0.000 0.862 90 Q CB -0.391 28.558 28.738 0.353 0.000 0.915 90 Q HN 0.740 nan 8.270 nan 0.000 0.416 91 I N 0.031 120.701 120.570 0.166 0.000 2.567 91 I HA -0.256 3.914 4.170 0.000 0.000 0.257 91 I C 1.936 178.087 176.117 0.055 0.000 1.184 91 I CA 0.975 62.326 61.300 0.086 0.000 1.451 91 I CB -0.068 37.959 38.000 0.044 0.000 1.089 91 I HN 0.278 nan 8.210 nan 0.000 0.441 92 I N -0.348 120.254 120.570 0.052 0.000 3.081 92 I HA -0.123 4.047 4.170 0.000 0.000 0.274 92 I C 2.354 178.481 176.117 0.017 0.000 1.178 92 I CA 0.435 61.737 61.300 0.003 0.000 1.460 92 I CB -0.044 37.923 38.000 -0.054 0.000 1.137 92 I HN 0.167 nan 8.210 nan 0.000 0.443 93 E N 1.451 121.701 120.200 0.085 0.000 2.049 93 E HA -0.291 4.059 4.350 0.000 0.000 0.198 93 E C 2.272 178.914 176.600 0.070 0.000 1.007 93 E CA 1.701 58.168 56.400 0.112 0.000 0.809 93 E CB -0.012 29.848 29.700 0.267 0.000 0.749 93 E HN 0.480 nan 8.360 nan 0.000 0.450 94 A N 1.048 123.915 122.820 0.078 0.000 1.892 94 A HA -0.219 4.101 4.320 0.000 0.000 0.218 94 A C 2.105 179.704 177.584 0.026 0.000 1.188 94 A CA 1.435 53.502 52.037 0.049 0.000 0.631 94 A CB -0.715 18.316 19.000 0.051 0.000 0.822 94 A HN 0.347 nan 8.150 nan 0.000 0.447 95 L N -0.616 120.619 121.223 0.018 0.000 2.349 95 L HA -0.093 4.247 4.340 0.000 0.000 0.220 95 L C 0.761 177.629 176.870 -0.003 0.000 1.130 95 L CA 2.151 56.993 54.840 0.003 0.000 0.791 95 L CB -0.992 41.063 42.059 -0.006 0.000 0.918 95 L HN 0.637 nan 8.230 nan 0.000 0.444 96 E N -1.399 118.799 120.200 -0.003 0.000 2.957 96 E HA -0.175 4.175 4.350 0.000 0.000 0.287 96 E C 0.308 176.894 176.600 -0.024 0.000 0.976 96 E CA 0.424 56.817 56.400 -0.012 0.000 0.907 96 E CB -2.182 27.513 29.700 -0.009 0.000 1.456 96 E HN 0.461 nan 8.360 nan 0.000 0.421 97 V N -2.276 117.620 119.914 -0.030 0.000 3.332 97 V HA -0.027 4.093 4.120 0.000 0.000 0.305 97 V C 1.382 177.440 176.094 -0.060 0.000 1.114 97 V CA 0.604 62.883 62.300 -0.035 0.000 1.194 97 V CB 0.866 32.661 31.823 -0.046 0.000 1.027 97 V HN 0.051 nan 8.190 nan 0.000 0.492 98 D N -0.221 120.160 120.400 -0.032 0.000 2.290 98 D HA 0.102 4.742 4.640 0.000 0.000 0.224 98 D C -0.258 175.862 176.300 -0.300 0.000 0.967 98 D CA 1.594 55.528 54.000 -0.110 0.000 0.893 98 D CB 0.252 41.098 40.800 0.076 0.000 1.037 98 D HN 0.666 nan 8.370 nan 0.000 0.477 99 Y N 0.070 120.302 120.300 -0.112 0.000 2.425 99 Y HA 0.460 5.010 4.550 0.000 0.000 0.344 99 Y C 0.099 175.856 175.900 -0.239 0.000 0.969 99 Y CA -0.719 57.286 58.100 -0.158 0.000 1.052 99 Y CB 1.892 40.286 38.460 -0.111 0.000 1.215 99 Y HN -0.257 nan 8.280 nan 0.000 0.451 100 I N 2.548 122.932 120.570 -0.310 0.000 2.460 100 I HA 0.258 4.428 4.170 0.000 0.000 0.298 100 I C -0.851 175.026 176.117 -0.401 0.000 0.989 100 I CA -0.599 60.397 61.300 -0.507 0.000 1.173 100 I CB 1.622 38.975 38.000 -1.079 0.000 1.338 100 I HN 0.569 nan 8.210 nan 0.000 0.456 101 D N 5.653 125.922 120.400 -0.218 0.000 2.462 101 D HA 0.085 4.725 4.640 0.000 0.000 0.245 101 D C -0.333 175.947 176.300 -0.034 0.000 1.122 101 D CA -0.374 53.572 54.000 -0.090 0.000 0.864 101 D CB 0.988 41.739 40.800 -0.081 0.000 1.098 101 D HN 0.409 nan 8.370 nan 0.000 0.541 102 E N 2.684 122.944 120.200 0.099 0.000 1.795 102 E HA 0.067 4.417 4.350 0.000 0.000 0.261 102 E C -0.813 175.813 176.600 0.043 0.000 1.238 102 E CA -0.009 56.464 56.400 0.122 0.000 1.001 102 E CB 0.164 30.010 29.700 0.243 0.000 1.065 102 E HN 0.212 nan 8.360 nan 0.000 0.418 103 S N 3.369 119.058 115.700 -0.018 0.000 2.429 103 S HA 0.041 4.511 4.470 0.000 0.000 0.302 103 S C 1.026 175.593 174.600 -0.055 0.000 1.115 103 S CA -0.833 57.340 58.200 -0.045 0.000 1.095 103 S CB 1.014 64.174 63.200 -0.068 0.000 0.987 103 S HN 0.590 nan 8.310 nan 0.000 0.474 104 E N 4.768 124.942 120.200 -0.043 0.000 2.515 104 E HA -0.055 4.295 4.350 0.000 0.000 0.201 104 E C 1.115 177.689 176.600 -0.043 0.000 1.071 104 E CA 0.638 57.005 56.400 -0.055 0.000 0.880 104 E CB -0.372 29.319 29.700 -0.014 0.000 0.828 104 E HN 0.496 nan 8.360 nan 0.000 0.540 105 V N 1.086 120.978 119.914 -0.038 0.000 2.871 105 V HA -0.019 4.101 4.120 0.000 0.000 0.256 105 V C 1.628 177.706 176.094 -0.027 0.000 1.082 105 V CA 0.688 62.974 62.300 -0.023 0.000 1.105 105 V CB -0.418 31.391 31.823 -0.023 0.000 0.713 105 V HN 0.173 nan 8.190 nan 0.000 0.473 106 L N -0.683 120.512 121.223 -0.048 0.000 2.469 106 L HA 0.312 4.652 4.340 0.000 0.000 0.253 106 L C 0.649 177.479 176.870 -0.065 0.000 1.143 106 L CA -0.338 54.472 54.840 -0.050 0.000 0.804 106 L CB 0.264 42.285 42.059 -0.063 0.000 1.214 106 L HN -0.048 nan 8.230 nan 0.000 0.476 107 T N 1.734 116.257 114.554 -0.052 0.000 2.799 107 T HA 0.178 4.528 4.350 0.000 0.000 0.296 107 T C -2.276 172.334 174.700 -0.150 0.000 0.947 107 T CA -0.799 61.269 62.100 -0.053 0.000 1.141 107 T CB 0.558 69.427 68.868 0.002 0.000 0.891 107 T HN 0.277 nan 8.240 nan 0.000 0.533 108 P HA 0.202 nan 4.420 nan 0.000 0.269 108 P C 0.027 177.086 177.300 -0.403 0.000 1.217 108 P CA -0.166 62.606 63.100 -0.547 0.000 0.783 108 P CB 0.541 31.493 31.700 -1.247 0.000 0.898 109 A N 0.666 123.284 122.820 -0.337 0.000 2.192 109 A HA 0.156 4.476 4.320 0.000 0.000 0.208 109 A C 0.347 177.800 177.584 -0.217 0.000 1.220 109 A CA 0.670 52.587 52.037 -0.201 0.000 0.900 109 A CB 0.069 19.000 19.000 -0.115 0.000 0.937 109 A HN 0.468 nan 8.150 nan 0.000 0.487 110 D N -1.938 118.286 120.400 -0.293 0.000 2.686 110 D HA 0.299 4.939 4.640 0.000 0.000 0.249 110 D C -0.638 175.509 176.300 -0.255 0.000 1.260 110 D CA -0.536 53.371 54.000 -0.155 0.000 0.910 110 D CB 0.763 41.537 40.800 -0.043 0.000 1.323 110 D HN 0.292 nan 8.370 nan 0.000 0.561 111 W N 2.042 123.316 121.300 -0.044 0.000 3.077 111 W HA 0.041 4.701 4.660 0.000 0.000 0.245 111 W C 1.687 178.164 176.519 -0.070 0.000 1.316 111 W CA 0.188 57.500 57.345 -0.055 0.000 1.537 111 W CB 0.685 30.124 29.460 -0.036 0.000 1.131 111 W HN 0.321 nan 8.180 nan 0.000 0.695 112 T N -2.797 111.795 114.554 0.065 0.000 2.964 112 T HA 0.104 4.454 4.350 0.000 0.000 0.250 112 T C -0.251 174.240 174.700 -0.349 0.000 0.982 112 T CA 0.298 62.323 62.100 -0.125 0.000 0.959 112 T CB 0.202 68.974 68.868 -0.161 0.000 1.141 112 T HN -0.177 nan 8.240 nan 0.000 0.494 113 H N 1.229 120.332 119.070 0.056 0.000 2.782 113 H HA 0.409 4.965 4.556 0.000 0.000 0.347 113 H C -0.728 174.623 175.328 0.037 0.000 1.038 113 H CA -0.607 55.492 56.048 0.085 0.000 1.255 113 H CB 1.159 30.974 29.762 0.088 0.000 1.623 113 H HN 0.195 nan 8.280 nan 0.000 0.525 114 H N 1.098 120.234 119.070 0.110 0.000 2.309 114 H HA 0.270 4.826 4.556 0.000 0.000 0.341 114 H C 0.899 176.283 175.328 0.094 0.000 1.677 114 H CA -0.097 55.986 56.048 0.058 0.000 1.440 114 H CB 0.854 30.622 29.762 0.010 0.000 1.693 114 H HN 0.420 nan 8.280 nan 0.000 0.608 115 I N 0.346 121.025 120.570 0.182 0.000 2.662 115 I HA 0.052 4.222 4.170 0.000 0.000 0.291 115 I C 0.353 176.495 176.117 0.042 0.000 1.046 115 I CA 0.029 61.405 61.300 0.126 0.000 1.361 115 I CB 0.685 38.690 38.000 0.009 0.000 1.429 115 I HN 0.498 nan 8.210 nan 0.000 0.558 116 E N 4.198 124.456 120.200 0.096 0.000 1.932 116 E HA 0.105 4.455 4.350 0.000 0.000 0.259 116 E C 0.303 176.960 176.600 0.095 0.000 1.099 116 E CA -0.104 56.327 56.400 0.051 0.000 0.970 116 E CB 0.372 30.080 29.700 0.013 0.000 1.143 116 E HN 0.386 nan 8.360 nan 0.000 0.441 117 K N 1.265 121.598 120.400 -0.112 0.000 2.296 117 K HA -0.072 4.248 4.320 0.000 0.000 0.200 117 K C 0.940 177.581 176.600 0.068 0.000 1.048 117 K CA 0.432 56.528 56.287 -0.318 0.000 0.966 117 K CB 0.271 32.294 32.500 -0.795 0.000 0.754 117 K HN 0.288 nan 8.250 nan 0.000 0.466 118 D N 1.803 122.237 120.400 0.056 0.000 2.133 118 D HA -0.171 4.469 4.640 0.000 0.000 0.195 118 D C 1.387 177.738 176.300 0.085 0.000 0.997 118 D CA 1.271 55.318 54.000 0.078 0.000 0.840 118 D CB 0.031 40.845 40.800 0.024 0.000 0.947 118 D HN 0.183 nan 8.370 nan 0.000 0.452 119 K N -0.490 119.941 120.400 0.051 0.000 2.504 119 K HA -0.019 4.301 4.320 0.000 0.000 0.195 119 K C 0.281 176.758 176.600 -0.205 0.000 1.036 119 K CA 0.199 56.418 56.287 -0.113 0.000 0.984 119 K CB 0.088 32.438 32.500 -0.250 0.000 0.788 119 K HN 0.146 nan 8.250 nan 0.000 0.488 120 F N 0.595 120.575 119.950 0.051 0.000 2.440 120 F HA 0.215 4.742 4.527 0.000 0.000 0.328 120 F C 1.393 177.259 175.800 0.110 0.000 1.070 120 F CA -0.784 57.291 58.000 0.124 0.000 1.011 120 F CB 1.146 40.321 39.000 0.292 0.000 1.226 120 F HN -0.369 nan 8.300 nan 0.000 0.491 121 K N 0.541 121.105 120.400 0.272 0.000 2.354 121 K HA 0.218 4.538 4.320 0.000 0.000 0.194 121 K C -0.034 176.642 176.600 0.126 0.000 1.045 121 K CA 0.317 56.695 56.287 0.152 0.000 1.026 121 K CB 0.198 32.745 32.500 0.079 0.000 0.866 121 K HN 0.270 nan 8.250 nan 0.000 0.530 122 V N 5.166 125.182 119.914 0.171 0.000 2.686 122 V HA 0.107 4.227 4.120 0.000 0.000 0.295 122 V C -2.175 173.963 176.094 0.073 0.000 1.055 122 V CA -1.610 60.709 62.300 0.033 0.000 1.050 122 V CB 0.970 32.767 31.823 -0.044 0.000 0.984 122 V HN 0.085 nan 8.190 nan 0.000 0.482 123 P HA 0.258 nan 4.420 nan 0.000 0.276 123 P C -1.029 176.304 177.300 0.056 0.000 1.235 123 P CA -0.072 63.037 63.100 0.015 0.000 0.772 123 P CB 0.461 32.078 31.700 -0.140 0.000 0.871 124 F N 1.918 121.880 119.950 0.020 0.000 2.440 124 F HA 0.462 4.989 4.527 0.000 0.000 0.328 124 F C 0.609 176.437 175.800 0.048 0.000 1.070 124 F CA -0.628 57.384 58.000 0.019 0.000 1.011 124 F CB 1.750 40.743 39.000 -0.011 0.000 1.226 124 F HN 0.064 nan 8.300 nan 0.000 0.491 125 V N 2.316 122.346 119.914 0.192 0.000 2.680 125 V HA 0.748 4.868 4.120 0.000 0.000 0.309 125 V C -1.359 174.788 176.094 0.088 0.000 1.052 125 V CA -0.493 61.870 62.300 0.105 0.000 0.908 125 V CB 1.456 33.300 31.823 0.036 0.000 1.001 125 V HN 0.882 nan 8.190 nan 0.000 0.431 126 C N 3.839 123.167 119.300 0.047 0.000 2.994 126 C HA 0.835 5.295 4.460 0.000 0.000 0.305 126 C C 0.541 175.525 174.990 -0.010 0.000 1.251 126 C CA -0.474 58.563 59.018 0.033 0.000 1.478 126 C CB 1.598 29.366 27.740 0.047 0.000 1.922 126 C HN 1.218 nan 8.230 nan 0.000 0.472 127 G N 0.784 109.575 108.800 -0.014 0.000 2.420 127 G HA2 0.702 4.662 3.960 0.000 0.000 0.284 127 G HA3 0.702 4.662 3.960 0.000 0.000 0.284 127 G C -0.708 174.178 174.900 -0.024 0.000 1.177 127 G CA 0.173 45.259 45.100 -0.022 0.000 0.841 127 G HN 1.358 nan 8.290 nan 0.000 0.527 128 A N 1.162 123.963 122.820 -0.033 0.000 2.549 128 A HA 0.710 5.030 4.320 0.000 0.000 0.297 128 A C 0.247 177.728 177.584 -0.170 0.000 1.061 128 A CA -0.778 51.213 52.037 -0.076 0.000 0.690 128 A CB 1.580 20.550 19.000 -0.050 0.000 1.287 128 A HN 0.732 nan 8.150 nan 0.000 0.402 129 K N 0.041 120.265 120.400 -0.295 0.000 2.374 129 K HA 0.382 4.702 4.320 0.000 0.000 0.202 129 K C -0.526 175.881 176.600 -0.322 0.000 1.040 129 K CA 0.451 56.344 56.287 -0.657 0.000 1.085 129 K CB 0.391 32.371 32.500 -0.867 0.000 0.873 129 K HN 0.707 nan 8.250 nan 0.000 0.539 130 D N -1.229 119.076 120.400 -0.158 0.000 2.671 130 D HA 0.007 4.647 4.640 0.000 0.000 0.273 130 D C 0.352 176.623 176.300 -0.048 0.000 1.264 130 D CA -0.898 53.056 54.000 -0.078 0.000 0.788 130 D CB 0.534 41.295 40.800 -0.065 0.000 1.324 130 D HN -0.140 nan 8.370 nan 0.000 0.424 131 L N 1.396 122.604 121.223 -0.025 0.000 1.997 131 L HA 0.063 4.403 4.340 0.000 0.000 0.216 131 L C 2.199 179.055 176.870 -0.023 0.000 1.074 131 L CA 3.014 57.844 54.840 -0.016 0.000 0.763 131 L CB -1.224 40.831 42.059 -0.008 0.000 0.890 131 L HN 0.788 nan 8.230 nan 0.000 0.434 132 G N -1.355 107.429 108.800 -0.027 0.000 2.545 132 G HA2 -0.388 3.572 3.960 0.000 0.000 0.217 132 G HA3 -0.388 3.572 3.960 0.000 0.000 0.217 132 G C 1.464 176.338 174.900 -0.043 0.000 1.218 132 G CA 0.890 45.972 45.100 -0.030 0.000 0.787 132 G HN 0.545 nan 8.290 nan 0.000 0.571 133 E N 0.353 120.522 120.200 -0.052 0.000 2.108 133 E HA -0.236 4.114 4.350 0.000 0.000 0.203 133 E C 2.795 179.351 176.600 -0.072 0.000 1.022 133 E CA 1.481 57.839 56.400 -0.070 0.000 0.823 133 E CB -0.351 29.304 29.700 -0.075 0.000 0.744 133 E HN 0.371 nan 8.360 nan 0.000 0.456 134 A N 0.779 123.568 122.820 -0.051 0.000 1.865 134 A HA -0.213 4.107 4.320 0.000 0.000 0.217 134 A C 2.247 179.815 177.584 -0.027 0.000 1.191 134 A CA 1.682 53.702 52.037 -0.030 0.000 0.623 134 A CB -0.842 18.153 19.000 -0.009 0.000 0.826 134 A HN 0.334 nan 8.150 nan 0.000 0.444 135 L N -1.294 119.913 121.223 -0.028 0.000 2.017 135 L HA -0.207 4.133 4.340 0.000 0.000 0.208 135 L C 2.921 179.764 176.870 -0.045 0.000 1.073 135 L CA 1.583 56.406 54.840 -0.028 0.000 0.745 135 L CB -0.589 41.454 42.059 -0.026 0.000 0.894 135 L HN 0.389 nan 8.230 nan 0.000 0.432 136 R N -0.398 120.066 120.500 -0.059 0.000 2.091 136 R HA -0.147 4.193 4.340 0.000 0.000 0.238 136 R C 2.475 178.714 176.300 -0.103 0.000 1.136 136 R CA 1.139 57.191 56.100 -0.079 0.000 0.959 136 R CB -0.267 29.976 30.300 -0.094 0.000 0.856 136 R HN 0.320 nan 8.270 nan 0.000 0.437 137 R N 0.592 121.022 120.500 -0.117 0.000 2.075 137 R HA -0.040 4.300 4.340 0.000 0.000 0.232 137 R C 2.295 178.568 176.300 -0.045 0.000 1.126 137 R CA 1.132 57.163 56.100 -0.116 0.000 0.963 137 R CB -0.591 29.648 30.300 -0.101 0.000 0.858 137 R HN 0.309 nan 8.270 nan 0.000 0.435 138 I N 1.365 121.925 120.570 -0.017 0.000 2.142 138 I HA -0.297 3.873 4.170 0.000 0.000 0.240 138 I C 2.163 178.262 176.117 -0.029 0.000 1.078 138 I CA 1.571 62.882 61.300 0.019 0.000 1.343 138 I CB -0.457 37.560 38.000 0.028 0.000 1.046 138 I HN 0.172 nan 8.210 nan 0.000 0.405 139 N N 1.097 119.764 118.700 -0.056 0.000 2.348 139 N HA -0.255 4.485 4.740 0.000 0.000 0.185 139 N C 1.642 177.116 175.510 -0.062 0.000 1.019 139 N CA 1.385 54.391 53.050 -0.074 0.000 0.880 139 N CB -0.089 38.361 38.487 -0.062 0.000 0.965 139 N HN 0.322 nan 8.380 nan 0.000 0.437 140 E N -1.628 118.541 120.200 -0.053 0.000 2.481 140 E HA 0.125 4.475 4.350 0.000 0.000 0.195 140 E C 0.485 177.059 176.600 -0.043 0.000 1.047 140 E CA 0.411 56.783 56.400 -0.048 0.000 0.867 140 E CB 0.008 29.668 29.700 -0.067 0.000 0.858 140 E HN 0.532 nan 8.360 nan 0.000 0.513 141 G N 0.234 109.027 108.800 -0.012 0.000 2.159 141 G HA2 -0.208 3.752 3.960 0.000 0.000 0.170 141 G HA3 -0.208 3.752 3.960 0.000 0.000 0.170 141 G C 0.156 175.130 174.900 0.124 0.000 1.007 141 G CA -0.173 44.959 45.100 0.053 0.000 0.672 141 G HN 0.372 nan 8.290 nan 0.000 0.507 142 A N 0.334 123.221 122.820 0.111 0.000 2.451 142 A HA 0.781 5.101 4.320 0.000 0.000 0.266 142 A C 1.546 179.286 177.584 0.261 0.000 1.119 142 A CA 1.137 53.270 52.037 0.161 0.000 0.786 142 A CB 0.685 19.746 19.000 0.102 0.000 1.061 142 A HN 1.699 nan 8.150 nan 0.000 0.503 143 A N 3.024 125.981 122.820 0.229 0.000 1.970 143 A HA 0.342 4.662 4.320 0.000 0.000 0.216 143 A C 0.942 178.583 177.584 0.095 0.000 1.170 143 A CA 1.510 53.617 52.037 0.117 0.000 0.645 143 A CB -0.130 18.898 19.000 0.048 0.000 0.816 143 A HN 1.076 nan 8.150 nan 0.000 0.447 144 M N -0.866 118.803 119.600 0.115 0.000 2.550 144 M HA 0.669 5.149 4.480 0.000 0.000 0.292 144 M C -2.224 174.122 176.300 0.077 0.000 1.221 144 M CA -0.543 54.799 55.300 0.070 0.000 0.873 144 M CB 1.899 34.503 32.600 0.005 0.000 1.727 144 M HN 0.054 nan 8.290 nan 0.000 0.459 145 I N 2.755 123.373 120.570 0.081 0.000 2.730 145 I HA 0.576 4.746 4.170 0.000 0.000 0.298 145 I C -1.105 175.082 176.117 0.116 0.000 1.089 145 I CA -0.962 60.386 61.300 0.080 0.000 1.041 145 I CB 2.656 40.704 38.000 0.080 0.000 1.235 145 I HN 0.826 nan 8.210 nan 0.000 0.423 146 R N 1.485 122.026 120.500 0.068 0.000 2.795 146 R HA 0.607 4.947 4.340 0.000 0.000 0.275 146 R C -0.587 175.753 176.300 0.066 0.000 0.981 146 R CA -0.851 55.307 56.100 0.097 0.000 0.917 146 R CB 1.293 31.562 30.300 -0.052 0.000 1.202 146 R HN 0.612 nan 8.270 nan 0.000 0.469 147 T N -0.988 113.634 114.554 0.113 0.000 2.900 147 T HA 0.147 4.497 4.350 0.000 0.000 0.307 147 T C 0.634 175.414 174.700 0.135 0.000 1.065 147 T CA -0.493 61.699 62.100 0.154 0.000 1.105 147 T CB 1.199 70.183 68.868 0.194 0.000 0.979 147 T HN 0.651 nan 8.240 nan 0.000 0.544 148 K N 1.811 122.351 120.400 0.233 0.000 1.991 148 K HA 0.318 4.638 4.320 0.000 0.000 0.208 148 K C 1.382 178.073 176.600 0.150 0.000 1.038 148 K CA 0.736 57.121 56.287 0.163 0.000 0.943 148 K CB -0.943 31.651 32.500 0.156 0.000 0.736 148 K HN 1.071 nan 8.250 nan 0.000 0.440 149 G N 1.754 110.666 108.800 0.186 0.000 2.953 149 G HA2 -0.234 3.726 3.960 0.000 0.000 0.421 149 G HA3 -0.234 3.726 3.960 0.000 0.000 0.421 149 G C -0.752 174.158 174.900 0.018 0.000 1.531 149 G CA -0.446 44.626 45.100 -0.047 0.000 0.971 149 G HN 0.254 nan 8.290 nan 0.000 0.558 150 E N 0.706 120.897 120.200 -0.014 0.000 1.941 150 E HA 0.522 4.872 4.350 0.000 0.000 0.275 150 E C 0.982 177.588 176.600 0.010 0.000 1.113 150 E CA 0.533 56.939 56.400 0.010 0.000 0.878 150 E CB 0.472 30.174 29.700 0.003 0.000 1.070 150 E HN 1.015 nan 8.360 nan 0.000 0.399 151 A N 1.665 124.495 122.820 0.017 0.000 2.488 151 A HA 0.449 4.769 4.320 0.000 0.000 0.249 151 A C 1.391 178.986 177.584 0.017 0.000 1.083 151 A CA 0.673 52.719 52.037 0.015 0.000 0.768 151 A CB 0.047 19.053 19.000 0.010 0.000 1.017 151 A HN 0.750 nan 8.150 nan 0.000 0.496 152 G N 1.530 110.342 108.800 0.020 0.000 2.199 152 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 152 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 152 G C 0.994 175.905 174.900 0.018 0.000 0.982 152 G CA 1.383 46.496 45.100 0.022 0.000 0.632 152 G HN 1.783 nan 8.290 nan 0.000 0.529 153 T N -1.781 112.781 114.554 0.013 0.000 2.942 153 T HA 0.369 4.719 4.350 0.000 0.000 0.265 153 T C 2.623 177.327 174.700 0.007 0.000 1.062 153 T CA 1.738 63.843 62.100 0.009 0.000 1.139 153 T CB -0.113 68.757 68.868 0.004 0.000 0.883 153 T HN 2.210 nan 8.240 nan 0.000 0.468 154 G N 1.356 110.160 108.800 0.008 0.000 2.148 154 G HA2 -0.210 3.750 3.960 0.000 0.000 0.254 154 G HA3 -0.210 3.750 3.960 0.000 0.000 0.254 154 G C -0.301 174.598 174.900 -0.002 0.000 0.981 154 G CA 0.159 45.262 45.100 0.005 0.000 0.670 154 G HN 0.709 nan 8.290 nan 0.000 0.528 155 D N 0.160 120.555 120.400 -0.007 0.000 2.425 155 D HA 0.498 5.138 4.640 0.000 0.000 0.240 155 D C 1.771 178.054 176.300 -0.028 0.000 1.080 155 D CA 0.037 54.027 54.000 -0.016 0.000 0.836 155 D CB 1.559 42.350 40.800 -0.016 0.000 1.125 155 D HN 0.391 nan 8.370 nan 0.000 0.525 156 V N 1.995 121.891 119.914 -0.029 0.000 2.626 156 V HA -0.167 3.953 4.120 0.000 0.000 0.252 156 V C 2.033 178.090 176.094 -0.062 0.000 1.067 156 V CA 1.397 63.673 62.300 -0.041 0.000 1.081 156 V CB -1.074 30.729 31.823 -0.032 0.000 0.686 156 V HN 0.470 nan 8.190 nan 0.000 0.468 157 S N 0.638 116.306 115.700 -0.053 0.000 2.408 157 S HA -0.329 4.141 4.470 0.000 0.000 0.241 157 S C 1.857 176.395 174.600 -0.103 0.000 1.080 157 S CA 2.180 60.345 58.200 -0.058 0.000 1.109 157 S CB -0.519 62.656 63.200 -0.042 0.000 0.966 157 S HN 0.731 nan 8.310 nan 0.000 0.449 158 E N 1.407 121.520 120.200 -0.145 0.000 2.005 158 E HA 0.016 4.366 4.350 0.000 0.000 0.191 158 E C 2.658 178.973 176.600 -0.476 0.000 0.987 158 E CA 1.072 57.293 56.400 -0.298 0.000 0.814 158 E CB -0.952 28.591 29.700 -0.262 0.000 0.772 158 E HN 0.448 nan 8.360 nan 0.000 0.453 159 A N 1.681 124.310 122.820 -0.318 0.000 1.909 159 A HA -0.273 4.047 4.320 0.000 0.000 0.221 159 A C 2.550 180.049 177.584 -0.142 0.000 1.223 159 A CA 3.171 55.084 52.037 -0.207 0.000 0.658 159 A CB -1.411 17.545 19.000 -0.073 0.000 0.831 159 A HN 0.241 nan 8.150 nan 0.000 0.462 160 V N 0.361 120.211 119.914 -0.107 0.000 2.220 160 V HA -0.341 3.779 4.120 0.000 0.000 0.246 160 V C 2.359 178.430 176.094 -0.038 0.000 1.049 160 V CA 3.162 65.429 62.300 -0.056 0.000 1.003 160 V CB -1.032 30.765 31.823 -0.045 0.000 0.634 160 V HN 0.752 nan 8.190 nan 0.000 0.444 161 K N -0.918 119.442 120.400 -0.066 0.000 2.107 161 K HA -0.344 3.976 4.320 0.000 0.000 0.211 161 K C 2.116 178.778 176.600 0.103 0.000 1.049 161 K CA 2.581 58.865 56.287 -0.005 0.000 0.927 161 K CB -0.602 31.883 32.500 -0.024 0.000 0.714 161 K HN 0.753 nan 8.250 nan 0.000 0.452 162 H N 0.600 119.674 119.070 0.006 0.000 2.253 162 H HA -0.147 4.409 4.556 0.000 0.000 0.296 162 H C 2.202 177.534 175.328 0.008 0.000 1.067 162 H CA 1.639 57.692 56.048 0.009 0.000 1.245 162 H CB -0.774 28.995 29.762 0.011 0.000 1.364 162 H HN 0.293 nan 8.280 nan 0.000 0.494 163 I N 0.979 121.641 120.570 0.154 0.000 2.236 163 I HA -0.312 3.858 4.170 0.000 0.000 0.249 163 I C 2.494 178.641 176.117 0.050 0.000 1.102 163 I CA 1.364 62.710 61.300 0.076 0.000 1.365 163 I CB -0.091 37.933 38.000 0.040 0.000 1.051 163 I HN 0.107 nan 8.210 nan 0.000 0.420 164 R N -0.213 120.315 120.500 0.046 0.000 2.080 164 R HA -0.236 4.104 4.340 0.000 0.000 0.236 164 R C 2.484 178.807 176.300 0.038 0.000 1.137 164 R CA 1.940 58.060 56.100 0.033 0.000 0.943 164 R CB -0.575 29.741 30.300 0.027 0.000 0.846 164 R HN 0.307 nan 8.270 nan 0.000 0.431 165 R N 1.116 121.649 120.500 0.055 0.000 2.080 165 R HA -0.088 4.252 4.340 0.000 0.000 0.236 165 R C 2.240 178.557 176.300 0.029 0.000 1.137 165 R CA 1.449 57.574 56.100 0.043 0.000 0.943 165 R CB -0.516 29.815 30.300 0.052 0.000 0.846 165 R HN 0.190 nan 8.270 nan 0.000 0.431 166 I N -0.216 120.373 120.570 0.032 0.000 2.151 166 I HA -0.334 3.837 4.170 0.000 0.000 0.243 166 I C 1.998 178.128 176.117 0.021 0.000 1.080 166 I CA 1.977 63.290 61.300 0.021 0.000 1.339 166 I CB -0.521 37.495 38.000 0.027 0.000 1.039 166 I HN 0.312 nan 8.210 nan 0.000 0.409 167 T N -0.169 114.399 114.554 0.024 0.000 2.746 167 T HA -0.218 4.132 4.350 0.000 0.000 0.267 167 T C 1.853 176.563 174.700 0.016 0.000 1.039 167 T CA 1.390 63.502 62.100 0.019 0.000 1.142 167 T CB -0.217 68.661 68.868 0.017 0.000 0.866 167 T HN 0.401 nan 8.240 nan 0.000 0.444 168 E N 0.875 121.086 120.200 0.017 0.000 2.051 168 E HA -0.181 4.169 4.350 0.000 0.000 0.192 168 E C 2.120 178.727 176.600 0.013 0.000 0.991 168 E CA 1.251 57.660 56.400 0.015 0.000 0.799 168 E CB -0.016 29.695 29.700 0.017 0.000 0.748 168 E HN 0.565 nan 8.360 nan 0.000 0.449 169 E N 0.446 120.654 120.200 0.012 0.000 2.017 169 E HA -0.167 4.183 4.350 0.000 0.000 0.193 169 E C 2.325 178.930 176.600 0.008 0.000 0.997 169 E CA 1.103 57.508 56.400 0.008 0.000 0.804 169 E CB -0.135 29.568 29.700 0.005 0.000 0.757 169 E HN 0.264 nan 8.360 nan 0.000 0.448 170 I N 1.222 121.797 120.570 0.010 0.000 2.121 170 I HA -0.429 3.741 4.170 0.000 0.000 0.243 170 I C 2.575 178.698 176.117 0.010 0.000 1.047 170 I CA 1.698 63.005 61.300 0.010 0.000 1.308 170 I CB -0.270 37.739 38.000 0.014 0.000 1.015 170 I HN 0.106 nan 8.210 nan 0.000 0.410 171 K N 0.878 121.284 120.400 0.011 0.000 1.973 171 K HA -0.192 4.128 4.320 0.000 0.000 0.212 171 K C 2.192 178.797 176.600 0.008 0.000 1.047 171 K CA 1.631 57.924 56.287 0.010 0.000 0.937 171 K CB -0.335 32.172 32.500 0.011 0.000 0.721 171 K HN 0.265 nan 8.250 nan 0.000 0.440 172 A N 1.156 123.980 122.820 0.008 0.000 1.882 172 A HA -0.311 4.009 4.320 0.000 0.000 0.220 172 A C 2.555 180.142 177.584 0.005 0.000 1.253 172 A CA 2.251 54.292 52.037 0.007 0.000 0.664 172 A CB -1.538 17.466 19.000 0.007 0.000 0.838 172 A HN 0.670 nan 8.150 nan 0.000 0.460 173 C N -1.262 118.040 119.300 0.005 0.000 2.401 173 C HA -0.161 4.299 4.460 0.000 0.000 0.276 173 C C 2.840 177.832 174.990 0.004 0.000 1.233 173 C CA 1.333 60.352 59.018 0.003 0.000 1.753 173 C CB -1.527 26.215 27.740 0.002 0.000 2.029 173 C HN 0.795 nan 8.230 nan 0.000 0.478 174 Q N 0.460 120.264 119.800 0.005 0.000 1.967 174 Q HA -0.246 4.095 4.340 0.000 0.000 0.210 174 Q C 1.120 177.123 176.000 0.006 0.000 1.005 174 Q CA 1.679 57.486 55.803 0.006 0.000 0.862 174 Q CB -0.234 28.509 28.738 0.008 0.000 0.939 174 Q HN 0.690 nan 8.270 nan 0.000 0.417 175 Q N 1.458 121.262 119.800 0.006 0.000 3.141 175 Q HA 0.181 4.521 4.340 0.000 0.000 0.304 175 Q C -0.352 175.651 176.000 0.005 0.000 1.305 175 Q CA -0.123 55.683 55.803 0.006 0.000 0.929 175 Q CB -0.508 28.233 28.738 0.006 0.000 1.701 175 Q HN 0.313 nan 8.270 nan 0.000 0.483 176 L N -3.728 117.497 121.223 0.004 0.000 2.277 176 L HA 0.545 4.885 4.340 0.000 0.000 0.254 176 L C -0.003 176.868 176.870 0.002 0.000 1.044 176 L CA -1.081 53.761 54.840 0.003 0.000 0.842 176 L CB 1.854 43.914 42.059 0.002 0.000 1.422 176 L HN -0.131 nan 8.230 nan 0.000 0.422 177 K N 0.132 120.533 120.400 0.002 0.000 2.157 177 K HA 0.132 4.452 4.320 0.000 0.000 0.207 177 K C 0.720 177.321 176.600 0.001 0.000 1.030 177 K CA 0.735 57.023 56.287 0.002 0.000 0.965 177 K CB 0.331 32.833 32.500 0.002 0.000 0.877 177 K HN 0.705 nan 8.250 nan 0.000 0.460 178 S N 0.486 116.187 115.700 0.001 0.000 2.525 178 S HA 0.102 4.572 4.470 0.000 0.000 0.290 178 S C 0.766 175.366 174.600 -0.000 0.000 1.152 178 S CA -0.503 57.697 58.200 0.000 0.000 1.072 178 S CB 1.712 64.912 63.200 0.000 0.000 1.027 178 S HN 0.233 nan 8.310 nan 0.000 0.500 179 E N 1.991 122.191 120.200 -0.001 0.000 2.171 179 E HA -0.209 4.142 4.350 0.000 0.000 0.197 179 E C 0.660 177.259 176.600 -0.002 0.000 0.997 179 E CA 1.719 58.118 56.400 -0.002 0.000 0.810 179 E CB -0.001 29.698 29.700 -0.002 0.000 0.738 179 E HN 0.801 nan 8.360 nan 0.000 0.467 180 D N -0.097 120.302 120.400 -0.002 0.000 2.137 180 D HA -0.118 4.522 4.640 0.000 0.000 0.202 180 D C 1.494 177.793 176.300 -0.002 0.000 0.970 180 D CA 0.789 54.787 54.000 -0.002 0.000 0.837 180 D CB 0.033 40.832 40.800 -0.002 0.000 0.981 180 D HN 0.053 nan 8.370 nan 0.000 0.475 181 D N -0.044 120.356 120.400 -0.001 0.000 2.133 181 D HA -0.172 4.468 4.640 0.000 0.000 0.192 181 D C 2.080 178.379 176.300 -0.002 0.000 1.001 181 D CA 0.854 54.853 54.000 -0.001 0.000 0.844 181 D CB -0.203 40.597 40.800 -0.000 0.000 0.944 181 D HN 0.292 nan 8.370 nan 0.000 0.447 182 I N 0.825 121.394 120.570 -0.002 0.000 2.163 182 I HA -0.249 3.922 4.170 0.000 0.000 0.240 182 I C 2.553 178.667 176.117 -0.004 0.000 1.081 182 I CA 1.006 62.304 61.300 -0.003 0.000 1.353 182 I CB -0.382 37.616 38.000 -0.003 0.000 1.054 182 I HN -0.073 nan 8.210 nan 0.000 0.407 183 A N 1.025 123.842 122.820 -0.005 0.000 1.909 183 A HA -0.360 3.960 4.320 0.000 0.000 0.221 183 A C 2.318 179.899 177.584 -0.005 0.000 1.223 183 A CA 2.449 54.483 52.037 -0.005 0.000 0.658 183 A CB -0.832 18.165 19.000 -0.005 0.000 0.831 183 A HN 0.366 nan 8.150 nan 0.000 0.462 184 K N -0.999 119.399 120.400 -0.004 0.000 1.987 184 K HA -0.154 4.166 4.320 0.000 0.000 0.216 184 K C 1.934 178.532 176.600 -0.005 0.000 1.051 184 K CA 1.855 58.139 56.287 -0.004 0.000 0.942 184 K CB -0.601 31.897 32.500 -0.003 0.000 0.722 184 K HN 0.352 nan 8.250 nan 0.000 0.444 185 V N 1.250 121.161 119.914 -0.005 0.000 2.392 185 V HA -0.287 3.833 4.120 0.000 0.000 0.249 185 V C 2.349 178.438 176.094 -0.008 0.000 1.059 185 V CA 1.995 64.292 62.300 -0.005 0.000 1.051 185 V CB -0.846 30.974 31.823 -0.005 0.000 0.658 185 V HN 0.402 nan 8.190 nan 0.000 0.455 186 A N 0.361 123.176 122.820 -0.008 0.000 1.858 186 A HA -0.248 4.072 4.320 0.000 0.000 0.216 186 A C 2.194 179.771 177.584 -0.011 0.000 1.190 186 A CA 1.940 53.970 52.037 -0.011 0.000 0.617 186 A CB -0.479 18.514 19.000 -0.012 0.000 0.827 186 A HN 0.657 nan 8.150 nan 0.000 0.443 187 E N -0.269 119.926 120.200 -0.009 0.000 2.077 187 E HA -0.219 4.131 4.350 0.000 0.000 0.193 187 E C 1.983 178.579 176.600 -0.007 0.000 0.989 187 E CA 1.274 57.670 56.400 -0.007 0.000 0.800 187 E CB -0.249 29.448 29.700 -0.005 0.000 0.746 187 E HN 0.751 nan 8.360 nan 0.000 0.452 188 E N 1.053 121.249 120.200 -0.007 0.000 2.021 188 E HA -0.209 4.141 4.350 0.000 0.000 0.200 188 E C 2.065 178.660 176.600 -0.008 0.000 1.015 188 E CA 1.952 58.348 56.400 -0.006 0.000 0.824 188 E CB -0.166 29.531 29.700 -0.005 0.000 0.762 188 E HN 0.334 nan 8.360 nan 0.000 0.454 189 M N 0.167 119.760 119.600 -0.011 0.000 2.696 189 M HA 0.171 4.651 4.480 0.000 0.000 0.220 189 M C -0.677 175.612 176.300 -0.017 0.000 1.133 189 M CA 0.458 55.749 55.300 -0.015 0.000 1.016 189 M CB -0.209 32.381 32.600 -0.017 0.000 1.740 189 M HN -0.099 nan 8.290 nan 0.000 0.502 190 R N -0.776 119.716 120.500 -0.014 0.000 3.127 190 R HA -0.082 4.258 4.340 0.000 0.000 0.247 190 R C -1.425 174.865 176.300 -0.018 0.000 0.896 190 R CA 0.316 56.408 56.100 -0.013 0.000 0.624 190 R CB -2.603 27.691 30.300 -0.010 0.000 1.154 190 R HN 0.408 nan 8.270 nan 0.000 0.474 191 V N -0.032 119.871 119.914 -0.019 0.000 3.048 191 V HA 0.427 4.547 4.120 0.000 0.000 0.303 191 V C -2.180 173.900 176.094 -0.024 0.000 1.214 191 V CA -2.224 60.061 62.300 -0.025 0.000 0.984 191 V CB 2.662 34.468 31.823 -0.029 0.000 1.054 191 V HN 0.036 nan 8.190 nan 0.000 0.430 192 P HA 0.026 nan 4.420 nan 0.000 0.264 192 P C 1.074 178.358 177.300 -0.026 0.000 1.183 192 P CA 0.177 63.260 63.100 -0.028 0.000 0.763 192 P CB 0.517 32.194 31.700 -0.037 0.000 0.807 193 V N 1.628 121.530 119.914 -0.020 0.000 2.546 193 V HA -0.281 3.839 4.120 0.000 0.000 0.254 193 V C 1.902 177.985 176.094 -0.019 0.000 1.076 193 V CA 2.239 64.529 62.300 -0.017 0.000 1.087 193 V CB -1.953 29.861 31.823 -0.013 0.000 0.674 193 V HN 0.605 nan 8.190 nan 0.000 0.470 194 S N 0.772 116.457 115.700 -0.025 0.000 2.368 194 S HA -0.128 4.342 4.470 0.000 0.000 0.225 194 S C 1.949 176.530 174.600 -0.031 0.000 1.030 194 S CA 1.745 59.928 58.200 -0.027 0.000 0.999 194 S CB -0.747 62.432 63.200 -0.035 0.000 0.844 194 S HN 0.582 nan 8.310 nan 0.000 0.459 195 L N 0.863 122.063 121.223 -0.038 0.000 1.948 195 L HA -0.017 4.323 4.340 0.000 0.000 0.212 195 L C 2.730 179.588 176.870 -0.020 0.000 1.074 195 L CA 1.637 56.455 54.840 -0.036 0.000 0.753 195 L CB -0.683 41.349 42.059 -0.044 0.000 0.888 195 L HN 0.319 nan 8.230 nan 0.000 0.432 196 L N -0.003 121.209 121.223 -0.018 0.000 2.085 196 L HA -0.372 3.968 4.340 0.000 0.000 0.218 196 L C 2.744 179.610 176.870 -0.006 0.000 1.080 196 L CA 1.762 56.596 54.840 -0.011 0.000 0.776 196 L CB -0.272 41.781 42.059 -0.011 0.000 0.891 196 L HN 0.259 nan 8.230 nan 0.000 0.437 197 K N -0.605 119.790 120.400 -0.009 0.000 2.026 197 K HA -0.204 4.116 4.320 0.000 0.000 0.208 197 K C 1.662 178.261 176.600 -0.002 0.000 1.048 197 K CA 1.847 58.131 56.287 -0.005 0.000 0.929 197 K CB -0.094 32.401 32.500 -0.008 0.000 0.713 197 K HN 0.439 nan 8.250 nan 0.000 0.439 198 D N 0.129 120.526 120.400 -0.004 0.000 2.219 198 D HA -0.111 4.529 4.640 0.000 0.000 0.205 198 D C 1.874 178.181 176.300 0.011 0.000 0.970 198 D CA 0.639 54.641 54.000 0.003 0.000 0.851 198 D CB 0.004 40.804 40.800 0.000 0.000 0.943 198 D HN 0.008 nan 8.370 nan 0.000 0.488 199 V N 1.139 121.059 119.914 0.009 0.000 2.244 199 V HA -0.201 3.919 4.120 0.000 0.000 0.244 199 V C 2.686 178.788 176.094 0.014 0.000 1.042 199 V CA 1.106 63.414 62.300 0.014 0.000 1.006 199 V CB -0.562 31.267 31.823 0.011 0.000 0.641 199 V HN 0.163 nan 8.190 nan 0.000 0.446 200 L N 0.071 121.299 121.223 0.009 0.000 2.043 200 L HA -0.254 4.086 4.340 0.000 0.000 0.212 200 L C 2.600 179.477 176.870 0.010 0.000 1.075 200 L CA 2.284 57.130 54.840 0.009 0.000 0.752 200 L CB -0.730 41.332 42.059 0.005 0.000 0.891 200 L HN 0.471 nan 8.230 nan 0.000 0.432 201 E N 0.704 120.910 120.200 0.010 0.000 2.204 201 E HA -0.214 4.136 4.350 0.000 0.000 0.195 201 E C 1.746 178.356 176.600 0.016 0.000 0.990 201 E CA 1.171 57.578 56.400 0.011 0.000 0.821 201 E CB 0.224 29.930 29.700 0.010 0.000 0.750 201 E HN 0.435 nan 8.360 nan 0.000 0.477 202 K N -1.432 118.980 120.400 0.019 0.000 2.360 202 K HA 0.188 4.508 4.320 0.000 0.000 0.196 202 K C 0.899 177.513 176.600 0.024 0.000 1.049 202 K CA 0.453 56.755 56.287 0.024 0.000 1.049 202 K CB 1.112 33.631 32.500 0.031 0.000 0.881 202 K HN 0.203 nan 8.250 nan 0.000 0.542 203 G N 2.694 111.507 108.800 0.021 0.000 2.168 203 G HA2 -0.362 3.598 3.960 0.000 0.000 0.257 203 G HA3 -0.362 3.598 3.960 0.000 0.000 0.257 203 G C -0.254 174.661 174.900 0.024 0.000 0.997 203 G CA 1.400 46.512 45.100 0.020 0.000 0.708 203 G HN 0.414 nan 8.290 nan 0.000 0.520 204 K N -1.393 119.024 120.400 0.029 0.000 2.587 204 K HA 0.676 4.996 4.320 0.000 0.000 0.276 204 K C 0.023 176.648 176.600 0.043 0.000 0.956 204 K CA -1.385 54.923 56.287 0.036 0.000 0.857 204 K CB 0.819 33.343 32.500 0.040 0.000 1.431 204 K HN 0.154 nan 8.250 nan 0.000 0.420 205 L N 1.371 122.624 121.223 0.050 0.000 2.492 205 L HA 0.152 4.492 4.340 0.000 0.000 0.280 205 L C -1.478 175.439 176.870 0.079 0.000 1.240 205 L CA -1.526 53.350 54.840 0.060 0.000 0.831 205 L CB 0.006 42.106 42.059 0.069 0.000 1.100 205 L HN 0.651 nan 8.230 nan 0.000 0.505 206 P HA -0.035 nan 4.420 nan 0.000 0.233 206 P C -0.137 177.268 177.300 0.175 0.000 1.167 206 P CA 0.462 63.644 63.100 0.138 0.000 0.770 206 P CB 0.055 31.850 31.700 0.158 0.000 0.837 207 V N -4.647 115.363 119.914 0.159 0.000 3.103 207 V HA 0.511 4.631 4.120 0.000 0.000 0.318 207 V C 0.060 176.232 176.094 0.130 0.000 1.114 207 V CA -1.444 60.946 62.300 0.150 0.000 1.020 207 V CB 1.655 33.580 31.823 0.170 0.000 1.085 207 V HN -0.329 nan 8.190 nan 0.000 0.446 208 V N 1.851 121.845 119.914 0.133 0.000 2.715 208 V HA 0.312 4.432 4.120 0.000 0.000 0.299 208 V C 0.216 176.449 176.094 0.232 0.000 1.054 208 V CA -0.045 62.371 62.300 0.193 0.000 1.077 208 V CB 0.466 32.423 31.823 0.224 0.000 0.972 208 V HN 0.965 nan 8.190 nan 0.000 0.484 209 N N 2.988 121.852 118.700 0.274 0.000 2.626 209 N HA 0.413 5.153 4.740 0.000 0.000 0.249 209 N C -1.108 174.617 175.510 0.358 0.000 1.021 209 N CA -0.395 52.810 53.050 0.258 0.000 0.886 209 N CB 0.464 39.036 38.487 0.141 0.000 1.149 209 N HN 0.423 nan 8.380 nan 0.000 0.517 210 F N 1.063 121.077 119.950 0.107 0.000 2.368 210 F HA 0.657 5.184 4.527 0.000 0.000 0.315 210 F C 1.034 176.919 175.800 0.142 0.000 1.145 210 F CA -1.193 56.891 58.000 0.140 0.000 1.095 210 F CB 0.860 40.035 39.000 0.291 0.000 1.286 210 F HN 0.362 nan 8.300 nan 0.000 0.530 211 A N 0.801 123.778 122.820 0.262 0.000 2.305 211 A HA 0.865 5.185 4.320 0.000 0.000 0.322 211 A C -0.959 176.783 177.584 0.264 0.000 1.187 211 A CA -0.132 52.010 52.037 0.174 0.000 0.825 211 A CB 0.494 19.521 19.000 0.044 0.000 1.164 211 A HN 0.989 nan 8.150 nan 0.000 0.498 212 A N 0.978 123.895 122.820 0.163 0.000 2.572 212 A HA 0.883 5.203 4.320 0.000 0.000 0.295 212 A C 0.155 177.771 177.584 0.053 0.000 1.072 212 A CA -0.055 52.055 52.037 0.122 0.000 0.691 212 A CB 1.020 19.990 19.000 -0.051 0.000 1.291 212 A HN 2.804 nan 8.150 nan 0.000 0.404 213 G N -0.371 108.456 108.800 0.045 0.000 3.421 213 G HA2 0.497 4.457 3.960 0.000 0.000 0.656 213 G HA3 0.497 4.457 3.960 0.000 0.000 0.656 213 G C 1.264 176.169 174.900 0.010 0.000 1.007 213 G CA 0.958 46.071 45.100 0.021 0.000 0.811 213 G HN 2.965 nan 8.290 nan 0.000 0.433 214 G N -0.821 107.987 108.800 0.013 0.000 2.148 214 G HA2 0.076 4.036 3.960 0.000 0.000 0.203 214 G HA3 0.076 4.036 3.960 0.000 0.000 0.203 214 G C 0.370 175.271 174.900 0.003 0.000 0.993 214 G CA 0.326 45.425 45.100 -0.000 0.000 0.661 214 G HN 1.901 nan 8.290 nan 0.000 0.518 215 V N 0.943 120.867 119.914 0.017 0.000 2.368 215 V HA 0.657 4.777 4.120 0.000 0.000 0.266 215 V C 1.053 177.153 176.094 0.011 0.000 1.045 215 V CA 0.776 63.084 62.300 0.013 0.000 0.899 215 V CB 1.020 32.858 31.823 0.025 0.000 1.006 215 V HN 0.909 nan 8.190 nan 0.000 0.470 216 A N 3.995 126.815 122.820 0.001 0.000 2.312 216 A HA 0.402 4.722 4.320 0.000 0.000 0.215 216 A C 0.930 178.507 177.584 -0.011 0.000 1.256 216 A CA 0.663 52.698 52.037 -0.003 0.000 0.966 216 A CB 0.518 19.517 19.000 -0.002 0.000 1.053 216 A HN 0.750 nan 8.150 nan 0.000 0.510 217 T N -4.146 110.402 114.554 -0.010 0.000 2.900 217 T HA 0.544 4.894 4.350 0.000 0.000 0.295 217 T C -2.493 172.201 174.700 -0.009 0.000 1.044 217 T CA -1.700 60.394 62.100 -0.011 0.000 0.995 217 T CB 2.136 70.999 68.868 -0.008 0.000 1.072 217 T HN -0.150 nan 8.240 nan 0.000 0.473 218 P HA -0.169 nan 4.420 nan 0.000 0.216 218 P C 1.764 179.069 177.300 0.009 0.000 1.157 218 P CA 2.088 65.189 63.100 0.001 0.000 0.880 218 P CB -0.250 31.453 31.700 0.004 0.000 0.791 219 A N -0.287 122.537 122.820 0.007 0.000 1.927 219 A HA -0.288 4.032 4.320 0.000 0.000 0.220 219 A C 2.031 179.618 177.584 0.004 0.000 1.185 219 A CA 2.475 54.518 52.037 0.010 0.000 0.639 219 A CB -1.510 17.493 19.000 0.005 0.000 0.820 219 A HN 0.134 nan 8.150 nan 0.000 0.451 220 D N -0.192 120.205 120.400 -0.004 0.000 2.078 220 D HA -0.024 4.616 4.640 0.000 0.000 0.193 220 D C 2.367 178.653 176.300 -0.023 0.000 0.990 220 D CA 1.642 55.634 54.000 -0.013 0.000 0.827 220 D CB -0.758 40.035 40.800 -0.012 0.000 0.975 220 D HN 0.400 nan 8.370 nan 0.000 0.451 221 A N 1.371 124.179 122.820 -0.021 0.000 1.881 221 A HA -0.251 4.069 4.320 0.000 0.000 0.219 221 A C 2.355 179.905 177.584 -0.056 0.000 1.215 221 A CA 3.310 55.323 52.037 -0.039 0.000 0.648 221 A CB -1.156 17.828 19.000 -0.027 0.000 0.832 221 A HN 0.275 nan 8.150 nan 0.000 0.455 222 A N -0.780 122.037 122.820 -0.004 0.000 1.883 222 A HA -0.086 4.234 4.320 0.000 0.000 0.217 222 A C 2.155 179.722 177.584 -0.028 0.000 1.186 222 A CA 1.930 53.989 52.037 0.037 0.000 0.624 222 A CB -0.732 18.334 19.000 0.110 0.000 0.822 222 A HN 1.035 nan 8.150 nan 0.000 0.444 223 L N -0.450 120.759 121.223 -0.022 0.000 2.129 223 L HA -0.139 4.201 4.340 0.000 0.000 0.212 223 L C 2.085 178.907 176.870 -0.081 0.000 1.087 223 L CA 1.751 56.571 54.840 -0.034 0.000 0.757 223 L CB -0.353 41.694 42.059 -0.021 0.000 0.896 223 L HN 0.410 nan 8.230 nan 0.000 0.434 224 L N -1.671 119.486 121.223 -0.111 0.000 2.270 224 L HA -0.078 4.262 4.340 0.000 0.000 0.210 224 L C 2.301 179.033 176.870 -0.230 0.000 1.104 224 L CA 0.318 55.079 54.840 -0.132 0.000 0.804 224 L CB -0.325 41.672 42.059 -0.103 0.000 0.937 224 L HN 0.313 nan 8.230 nan 0.000 0.450 225 M N -0.805 118.565 119.600 -0.383 0.000 2.134 225 M HA -0.130 4.350 4.480 0.000 0.000 0.262 225 M C 2.168 178.085 176.300 -0.639 0.000 1.076 225 M CA 1.435 56.305 55.300 -0.716 0.000 1.143 225 M CB -1.178 30.564 32.600 -1.429 0.000 1.346 225 M HN 0.243 nan 8.290 nan 0.000 0.421 226 Q N 0.372 119.902 119.800 -0.450 0.000 2.242 226 Q HA -0.169 4.171 4.340 0.000 0.000 0.211 226 Q C 2.059 178.001 176.000 -0.097 0.000 0.992 226 Q CA 1.270 57.003 55.803 -0.116 0.000 0.889 226 Q CB -0.415 28.338 28.738 0.024 0.000 0.913 226 Q HN 0.522 nan 8.270 nan 0.000 0.422 227 L N -1.467 119.681 121.223 -0.126 0.000 2.492 227 L HA -0.007 4.333 4.340 0.000 0.000 0.223 227 L C 1.351 178.176 176.870 -0.076 0.000 1.132 227 L CA 0.792 55.586 54.840 -0.076 0.000 0.850 227 L CB 0.137 42.159 42.059 -0.063 0.000 0.966 227 L HN 0.498 nan 8.230 nan 0.000 0.454 228 G N -1.898 106.828 108.800 -0.124 0.000 2.421 228 G HA2 -0.197 3.763 3.960 0.000 0.000 0.188 228 G HA3 -0.197 3.763 3.960 0.000 0.000 0.188 228 G C 0.335 175.169 174.900 -0.111 0.000 1.001 228 G CA -0.170 44.876 45.100 -0.091 0.000 0.693 228 G HN 0.204 nan 8.290 nan 0.000 0.479 229 C N 1.802 121.013 119.300 -0.148 0.000 2.727 229 C HA 0.420 4.880 4.460 0.000 0.000 0.401 229 C C 1.284 176.135 174.990 -0.232 0.000 1.294 229 C CA 0.488 59.416 59.018 -0.149 0.000 2.134 229 C CB 0.626 28.270 27.740 -0.160 0.000 2.724 229 C HN 0.460 nan 8.230 nan 0.000 0.677 230 D N 0.052 120.310 120.400 -0.236 0.000 2.369 230 D HA 0.330 4.970 4.640 0.000 0.000 0.211 230 D C 0.755 176.631 176.300 -0.707 0.000 1.077 230 D CA 0.781 54.627 54.000 -0.258 0.000 0.842 230 D CB 0.435 41.250 40.800 0.024 0.000 0.947 230 D HN 0.903 nan 8.370 nan 0.000 0.509 231 G N -0.784 107.358 108.800 -1.097 0.000 2.336 231 G HA2 0.299 4.259 3.960 0.000 0.000 0.300 231 G HA3 0.299 4.259 3.960 0.000 0.000 0.300 231 G C -1.924 172.277 174.900 -1.165 0.000 1.375 231 G CA -0.699 43.413 45.100 -1.647 0.000 0.885 231 G HN -0.063 nan 8.290 nan 0.000 0.599 232 V N 0.268 119.824 119.914 -0.596 0.000 2.577 232 V HA 0.593 4.713 4.120 0.000 0.000 0.303 232 V C -1.025 175.080 176.094 0.018 0.000 1.042 232 V CA -0.636 61.587 62.300 -0.129 0.000 0.872 232 V CB 1.629 33.379 31.823 -0.121 0.000 0.998 232 V HN 0.610 nan 8.190 nan 0.000 0.423 233 F N 3.969 124.006 119.950 0.146 0.000 2.404 233 F HA 0.548 5.075 4.527 0.000 0.000 0.358 233 F C 0.333 176.164 175.800 0.053 0.000 1.120 233 F CA -0.232 57.833 58.000 0.108 0.000 1.144 233 F CB 1.495 40.551 39.000 0.094 0.000 1.133 233 F HN 0.177 nan 8.300 nan 0.000 0.495 234 V N 2.636 122.651 119.914 0.169 0.000 2.834 234 V HA 0.888 5.008 4.120 0.000 0.000 0.313 234 V C 0.353 176.543 176.094 0.159 0.000 1.060 234 V CA -0.630 61.746 62.300 0.127 0.000 0.989 234 V CB 1.765 33.622 31.823 0.057 0.000 1.041 234 V HN 0.849 nan 8.190 nan 0.000 0.459 235 G N 0.380 109.260 108.800 0.132 0.000 2.680 235 G HA2 0.497 4.457 3.960 0.000 0.000 0.290 235 G HA3 0.497 4.457 3.960 0.000 0.000 0.290 235 G C -0.447 174.527 174.900 0.123 0.000 1.355 235 G CA -0.523 44.661 45.100 0.139 0.000 0.903 235 G HN 0.712 nan 8.290 nan 0.000 0.474 236 S N -1.471 114.330 115.700 0.169 0.000 2.806 236 S HA 0.156 4.626 4.470 0.000 0.000 0.334 236 S C 1.289 175.942 174.600 0.088 0.000 1.226 236 S CA 0.824 59.118 58.200 0.158 0.000 1.017 236 S CB -0.001 63.297 63.200 0.164 0.000 0.712 236 S HN 1.509 nan 8.310 nan 0.000 0.491 237 G N 4.858 113.695 108.800 0.062 0.000 4.198 237 G HA2 0.348 4.308 3.960 0.000 0.000 0.282 237 G HA3 0.348 4.308 3.960 0.000 0.000 0.282 237 G C 0.895 175.804 174.900 0.014 0.000 1.262 237 G CA -0.462 44.675 45.100 0.061 0.000 1.473 237 G HN 0.781 nan 8.290 nan 0.000 0.624 238 I N -0.214 120.346 120.570 -0.018 0.000 2.127 238 I HA -0.177 3.993 4.170 0.000 0.000 0.241 238 I C 1.978 177.946 176.117 -0.248 0.000 1.075 238 I CA 1.373 62.565 61.300 -0.181 0.000 1.334 238 I CB -0.009 37.798 38.000 -0.321 0.000 1.040 238 I HN 0.326 nan 8.210 nan 0.000 0.405 239 F N 0.443 120.398 119.950 0.009 0.000 2.558 239 F HA -0.010 4.517 4.527 0.000 0.000 0.298 239 F C 1.896 177.700 175.800 0.007 0.000 1.119 239 F CA 0.813 58.818 58.000 0.007 0.000 1.451 239 F CB -0.254 38.750 39.000 0.007 0.000 1.091 239 F HN -0.146 nan 8.300 nan 0.000 0.563 240 K N 0.512 120.997 120.400 0.142 0.000 2.551 240 K HA 0.085 4.405 4.320 0.000 0.000 0.204 240 K C 0.792 177.416 176.600 0.040 0.000 1.033 240 K CA 0.089 56.426 56.287 0.083 0.000 1.187 240 K CB -0.115 32.425 32.500 0.066 0.000 0.900 240 K HN 0.230 nan 8.250 nan 0.000 0.499 241 S N -1.704 114.006 115.700 0.016 0.000 2.768 241 S HA 0.208 4.678 4.470 0.000 0.000 0.300 241 S C 1.170 175.769 174.600 -0.002 0.000 1.122 241 S CA -0.593 57.602 58.200 -0.009 0.000 0.995 241 S CB 1.780 64.954 63.200 -0.044 0.000 1.195 241 S HN -0.017 nan 8.310 nan 0.000 0.547 242 S N 0.253 115.947 115.700 -0.009 0.000 2.371 242 S HA 0.118 4.588 4.470 0.000 0.000 0.224 242 S C 0.484 175.081 174.600 -0.006 0.000 1.029 242 S CA 0.790 58.989 58.200 -0.003 0.000 0.978 242 S CB -0.877 62.320 63.200 -0.005 0.000 0.833 242 S HN 0.800 nan 8.310 nan 0.000 0.466 243 N N 0.452 119.138 118.700 -0.025 0.000 2.679 243 N HA 0.252 4.992 4.740 0.000 0.000 0.302 243 N C -2.554 172.917 175.510 -0.066 0.000 1.941 243 N CA -1.167 51.865 53.050 -0.030 0.000 0.875 243 N CB 1.570 40.042 38.487 -0.024 0.000 1.278 243 N HN 0.149 nan 8.380 nan 0.000 0.490 244 P HA -0.307 nan 4.420 nan 0.000 0.216 244 P C 1.663 178.827 177.300 -0.226 0.000 1.151 244 P CA 1.188 64.140 63.100 -0.247 0.000 0.953 244 P CB 0.267 31.797 31.700 -0.282 0.000 0.789 245 V N -0.393 119.443 119.914 -0.130 0.000 2.257 245 V HA -0.359 3.761 4.120 0.000 0.000 0.257 245 V C 2.657 178.706 176.094 -0.075 0.000 1.077 245 V CA 2.621 64.877 62.300 -0.074 0.000 1.063 245 V CB -1.048 30.766 31.823 -0.015 0.000 0.664 245 V HN 0.160 nan 8.190 nan 0.000 0.450 246 R N -0.721 119.741 120.500 -0.064 0.000 2.066 246 R HA -0.145 4.195 4.340 0.000 0.000 0.232 246 R C 2.285 178.548 176.300 -0.062 0.000 1.131 246 R CA 1.871 57.942 56.100 -0.050 0.000 0.955 246 R CB -0.326 29.952 30.300 -0.037 0.000 0.851 246 R HN 0.457 nan 8.270 nan 0.000 0.432 247 L N 0.867 122.037 121.223 -0.088 0.000 2.046 247 L HA -0.036 4.304 4.340 0.000 0.000 0.208 247 L C 2.280 179.087 176.870 -0.106 0.000 1.077 247 L CA 2.111 56.895 54.840 -0.092 0.000 0.747 247 L CB -0.779 41.213 42.059 -0.111 0.000 0.896 247 L HN 0.265 nan 8.230 nan 0.000 0.432 248 A N -1.157 121.568 122.820 -0.158 0.000 1.873 248 A HA -0.290 4.030 4.320 0.000 0.000 0.218 248 A C 2.270 179.809 177.584 -0.076 0.000 1.193 248 A CA 2.843 54.791 52.037 -0.148 0.000 0.629 248 A CB -1.441 17.444 19.000 -0.191 0.000 0.826 248 A HN 0.543 nan 8.150 nan 0.000 0.447 249 T N 0.413 114.932 114.554 -0.058 0.000 2.746 249 T HA -0.032 4.318 4.350 0.000 0.000 0.267 249 T C 2.207 176.896 174.700 -0.018 0.000 1.039 249 T CA 1.757 63.840 62.100 -0.028 0.000 1.142 249 T CB -0.631 68.226 68.868 -0.019 0.000 0.866 249 T HN 0.668 nan 8.240 nan 0.000 0.444 250 A N 1.092 123.898 122.820 -0.024 0.000 1.917 250 A HA -0.108 4.212 4.320 0.000 0.000 0.219 250 A C 2.614 180.194 177.584 -0.006 0.000 1.182 250 A CA 1.746 53.776 52.037 -0.011 0.000 0.633 250 A CB -1.122 17.866 19.000 -0.020 0.000 0.819 250 A HN 0.376 nan 8.150 nan 0.000 0.448 251 V N -0.569 119.331 119.914 -0.023 0.000 2.323 251 V HA -0.196 3.924 4.120 0.000 0.000 0.244 251 V C 2.571 178.654 176.094 -0.018 0.000 1.041 251 V CA 1.787 64.075 62.300 -0.021 0.000 1.025 251 V CB -0.748 31.055 31.823 -0.034 0.000 0.656 251 V HN 0.374 nan 8.190 nan 0.000 0.451 252 V N -0.130 119.769 119.914 -0.025 0.000 2.287 252 V HA -0.237 3.883 4.120 0.000 0.000 0.248 252 V C 2.613 178.692 176.094 -0.025 0.000 1.053 252 V CA 1.961 64.243 62.300 -0.030 0.000 1.027 252 V CB -0.635 31.172 31.823 -0.027 0.000 0.646 252 V HN 0.550 nan 8.190 nan 0.000 0.447 253 E N 0.262 120.465 120.200 0.005 0.000 2.072 253 E HA -0.138 4.212 4.350 0.000 0.000 0.191 253 E C 2.388 179.033 176.600 0.076 0.000 0.985 253 E CA 1.443 57.875 56.400 0.053 0.000 0.801 253 E CB -0.485 29.271 29.700 0.094 0.000 0.750 253 E HN 0.567 nan 8.360 nan 0.000 0.452 254 A N 0.835 123.690 122.820 0.059 0.000 1.972 254 A HA -0.140 4.180 4.320 0.000 0.000 0.219 254 A C 2.373 180.012 177.584 0.091 0.000 1.169 254 A CA 1.929 54.011 52.037 0.075 0.000 0.635 254 A CB -0.671 18.357 19.000 0.046 0.000 0.810 254 A HN 0.216 nan 8.150 nan 0.000 0.446 255 T N -0.246 114.333 114.554 0.041 0.000 2.896 255 T HA -0.100 4.250 4.350 0.000 0.000 0.263 255 T C 2.202 176.959 174.700 0.095 0.000 1.050 255 T CA 1.909 64.037 62.100 0.047 0.000 1.140 255 T CB -0.526 68.318 68.868 -0.039 0.000 0.877 255 T HN 0.817 nan 8.240 nan 0.000 0.457 256 T N 0.331 114.848 114.554 -0.062 0.000 2.812 256 T HA -0.093 4.257 4.350 0.000 0.000 0.264 256 T C 1.194 175.705 174.700 -0.315 0.000 1.042 256 T CA 0.899 62.867 62.100 -0.219 0.000 1.140 256 T CB -0.582 68.016 68.868 -0.451 0.000 0.870 256 T HN 0.536 nan 8.240 nan 0.000 0.445 257 H N 1.181 120.229 119.070 -0.037 0.000 2.577 257 H HA 0.346 4.902 4.556 0.000 0.000 0.306 257 H C 0.625 175.867 175.328 -0.143 0.000 1.109 257 H CA -0.674 55.294 56.048 -0.134 0.000 1.063 257 H CB -0.630 29.083 29.762 -0.081 0.000 1.535 257 H HN 0.550 nan 8.280 nan 0.000 0.532 258 F N -0.846 119.119 119.950 0.025 0.000 2.664 258 F HA -0.004 4.524 4.527 0.000 0.000 0.297 258 F C 0.532 176.339 175.800 0.012 0.000 1.164 258 F CA 0.316 58.319 58.000 0.005 0.000 1.472 258 F CB 0.061 39.042 39.000 -0.032 0.000 1.108 258 F HN 0.064 nan 8.300 nan 0.000 0.596 259 D N 0.094 120.341 120.400 -0.255 0.000 2.650 259 D HA 0.091 4.731 4.640 0.000 0.000 0.265 259 D C -0.439 175.809 176.300 -0.085 0.000 1.339 259 D CA -0.137 53.776 54.000 -0.144 0.000 0.816 259 D CB -0.428 40.184 40.800 -0.314 0.000 1.091 259 D HN 0.103 nan 8.370 nan 0.000 0.483 260 N N 0.679 119.353 118.700 -0.043 0.000 2.886 260 N HA 0.227 4.967 4.740 0.000 0.000 0.285 260 N C -2.010 173.487 175.510 -0.022 0.000 1.706 260 N CA -2.019 51.005 53.050 -0.043 0.000 0.904 260 N CB 1.255 39.705 38.487 -0.062 0.000 1.224 260 N HN -0.052 nan 8.380 nan 0.000 0.488 261 P HA -0.291 nan 4.420 nan 0.000 0.225 261 P C 1.374 178.665 177.300 -0.014 0.000 1.154 261 P CA 2.024 65.122 63.100 -0.004 0.000 0.933 261 P CB 0.126 31.823 31.700 -0.005 0.000 0.790 262 S N -0.768 114.916 115.700 -0.027 0.000 2.353 262 S HA -0.242 4.228 4.470 0.000 0.000 0.222 262 S C 1.979 176.555 174.600 -0.041 0.000 1.035 262 S CA 1.837 60.017 58.200 -0.034 0.000 1.025 262 S CB -1.053 62.121 63.200 -0.044 0.000 0.902 262 S HN 0.073 nan 8.310 nan 0.000 0.440 263 K N 1.632 121.997 120.400 -0.058 0.000 2.025 263 K HA 0.158 4.478 4.320 0.000 0.000 0.207 263 K C 2.089 178.674 176.600 -0.025 0.000 1.049 263 K CA 1.168 57.412 56.287 -0.071 0.000 0.933 263 K CB -0.941 31.471 32.500 -0.145 0.000 0.714 263 K HN 0.428 nan 8.250 nan 0.000 0.438 264 L N 0.436 121.658 121.223 -0.001 0.000 1.978 264 L HA -0.258 4.082 4.340 0.000 0.000 0.218 264 L C 2.443 179.318 176.870 0.008 0.000 1.075 264 L CA 1.715 56.568 54.840 0.020 0.000 0.767 264 L CB -0.729 41.348 42.059 0.031 0.000 0.890 264 L HN 0.322 nan 8.230 nan 0.000 0.434 265 L N -0.191 121.032 121.223 -0.000 0.000 2.043 265 L HA -0.276 4.064 4.340 0.000 0.000 0.212 265 L C 2.494 179.359 176.870 -0.008 0.000 1.075 265 L CA 2.011 56.849 54.840 -0.004 0.000 0.752 265 L CB -0.639 41.416 42.059 -0.007 0.000 0.891 265 L HN 0.305 nan 8.230 nan 0.000 0.432 266 E N -0.659 119.533 120.200 -0.014 0.000 2.097 266 E HA -0.261 4.089 4.350 0.000 0.000 0.196 266 E C 2.083 178.676 176.600 -0.012 0.000 1.000 266 E CA 2.040 58.429 56.400 -0.017 0.000 0.804 266 E CB -0.192 29.491 29.700 -0.028 0.000 0.740 266 E HN 0.511 nan 8.360 nan 0.000 0.454 267 V N -0.555 119.356 119.914 -0.006 0.000 3.541 267 V HA 0.054 4.174 4.120 0.000 0.000 0.267 267 V C 1.238 177.330 176.094 -0.003 0.000 1.213 267 V CA 1.290 63.589 62.300 -0.001 0.000 1.149 267 V CB 0.355 32.185 31.823 0.011 0.000 0.822 267 V HN 0.092 nan 8.190 nan 0.000 0.462 268 S N 0.705 116.403 115.700 -0.003 0.000 2.605 268 S HA 0.296 4.766 4.470 0.000 0.000 0.217 268 S C 0.757 175.353 174.600 -0.007 0.000 0.958 268 S CA 0.088 58.285 58.200 -0.004 0.000 0.919 268 S CB -0.018 63.181 63.200 -0.001 0.000 0.780 268 S HN 0.635 nan 8.310 nan 0.000 0.507 269 S N 1.997 117.693 115.700 -0.008 0.000 2.608 269 S HA 0.308 4.778 4.470 0.000 0.000 0.291 269 S C -0.060 174.534 174.600 -0.010 0.000 1.146 269 S CA -0.672 57.523 58.200 -0.008 0.000 1.043 269 S CB 0.782 63.977 63.200 -0.009 0.000 1.037 269 S HN 0.298 nan 8.310 nan 0.000 0.520 270 D N 0.467 120.862 120.400 -0.009 0.000 2.740 270 D HA -0.141 4.499 4.640 0.000 0.000 0.231 270 D C 0.047 176.340 176.300 -0.012 0.000 1.194 270 D CA 0.195 54.189 54.000 -0.009 0.000 0.673 270 D CB -0.552 40.243 40.800 -0.008 0.000 0.995 270 D HN 0.380 nan 8.370 nan 0.000 0.411 271 L N 0.030 121.246 121.223 -0.013 0.000 2.513 271 L HA 0.331 4.671 4.340 0.000 0.000 0.222 271 L C 1.738 178.597 176.870 -0.018 0.000 1.096 271 L CA 1.797 56.627 54.840 -0.017 0.000 0.857 271 L CB -0.105 41.944 42.059 -0.018 0.000 1.026 271 L HN 0.593 nan 8.230 nan 0.000 0.469 272 G N 0.055 108.847 108.800 -0.013 0.000 2.627 272 G HA2 -0.254 3.706 3.960 0.000 0.000 0.214 272 G HA3 -0.254 3.706 3.960 0.000 0.000 0.214 272 G C -0.372 174.521 174.900 -0.010 0.000 1.331 272 G CA -0.124 44.969 45.100 -0.011 0.000 0.891 272 G HN 0.287 nan 8.290 nan 0.000 0.539 273 E N -0.275 119.921 120.200 -0.008 0.000 2.200 273 E HA 0.531 4.881 4.350 0.000 0.000 0.283 273 E C 0.206 176.801 176.600 -0.008 0.000 1.015 273 E CA -0.841 55.556 56.400 -0.006 0.000 0.819 273 E CB 0.396 30.095 29.700 -0.002 0.000 1.081 273 E HN 0.582 nan 8.360 nan 0.000 0.397 274 L N 3.412 124.630 121.223 -0.008 0.000 2.387 274 L HA 0.377 4.717 4.340 0.000 0.000 0.266 274 L C 0.609 177.478 176.870 -0.002 0.000 1.059 274 L CA -0.991 53.843 54.840 -0.009 0.000 0.801 274 L CB 0.358 42.410 42.059 -0.012 0.000 1.223 274 L HN 0.635 nan 8.230 nan 0.000 0.456 275 M N 1.086 120.687 119.600 0.001 0.000 2.240 275 M HA 0.118 4.599 4.480 0.000 0.000 0.346 275 M C 0.304 176.608 176.300 0.007 0.000 1.236 275 M CA 0.543 55.848 55.300 0.008 0.000 0.986 275 M CB 0.268 32.877 32.600 0.015 0.000 1.786 275 M HN 0.736 nan 8.290 nan 0.000 0.457 276 G N 4.173 112.978 108.800 0.008 0.000 2.444 276 G HA2 0.475 4.435 3.960 0.000 0.000 0.303 276 G HA3 0.475 4.435 3.960 0.000 0.000 0.303 276 G C 0.457 175.362 174.900 0.008 0.000 1.032 276 G CA -0.154 44.950 45.100 0.006 0.000 1.137 276 G HN 1.127 nan 8.290 nan 0.000 0.430 277 G N -0.081 108.723 108.800 0.006 0.000 2.590 277 G HA2 0.368 4.328 3.960 0.000 0.000 0.276 277 G HA3 0.368 4.328 3.960 0.000 0.000 0.276 277 G C -0.197 174.707 174.900 0.006 0.000 1.337 277 G CA 0.003 45.107 45.100 0.007 0.000 1.030 277 G HN 1.219 nan 8.290 nan 0.000 0.534 278 V N 0.137 120.055 119.914 0.006 0.000 2.398 278 V HA 0.517 4.637 4.120 0.000 0.000 0.282 278 V C 0.476 176.572 176.094 0.004 0.000 1.014 278 V CA -0.259 62.044 62.300 0.006 0.000 0.838 278 V CB 0.830 32.658 31.823 0.008 0.000 1.018 278 V HN 1.233 nan 8.190 nan 0.000 0.432 279 S N 6.209 121.910 115.700 0.002 0.000 2.629 279 S HA 0.048 4.518 4.470 0.000 0.000 0.302 279 S C 1.233 175.833 174.600 0.000 0.000 1.244 279 S CA 0.351 58.550 58.200 -0.000 0.000 1.098 279 S CB 0.272 63.472 63.200 -0.000 0.000 0.858 279 S HN 0.777 nan 8.310 nan 0.000 0.502 280 I N 3.279 123.848 120.570 -0.002 0.000 2.093 280 I HA -0.352 3.818 4.170 0.000 0.000 0.239 280 I C 2.648 178.766 176.117 0.002 0.000 1.026 280 I CA 2.494 63.793 61.300 -0.001 0.000 1.295 280 I CB -0.574 37.422 38.000 -0.007 0.000 1.007 280 I HN 1.025 nan 8.210 nan 0.000 0.401 281 E N 0.672 120.872 120.200 0.000 0.000 2.181 281 E HA -0.384 3.966 4.350 0.000 0.000 0.225 281 E C 1.799 178.401 176.600 0.004 0.000 1.073 281 E CA 2.555 58.956 56.400 0.002 0.000 0.916 281 E CB -0.403 29.298 29.700 0.001 0.000 0.793 281 E HN 0.578 nan 8.360 nan 0.000 0.472 282 S N -0.606 115.096 115.700 0.003 0.000 2.803 282 S HA 0.081 4.551 4.470 0.000 0.000 0.226 282 S C 0.746 175.350 174.600 0.006 0.000 0.962 282 S CA -0.242 57.961 58.200 0.004 0.000 0.968 282 S CB -0.544 62.658 63.200 0.004 0.000 0.786 282 S HN 0.291 nan 8.310 nan 0.000 0.527 283 I N 0.000 120.574 120.570 0.007 0.000 2.984 283 I HA 0.000 4.170 4.170 0.000 0.000 0.288 283 I CA 0.000 61.306 61.300 0.009 0.000 1.566 283 I CB 0.000 38.007 38.000 0.012 0.000 1.214 283 I HN 0.000 nan 8.210 nan 0.000 0.494