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 3ml4_1_D DATA FIRST_RESID 3 DATA SEQUENCE EAALVEGQVK LRDXXKWKSR WLVLRKPSPV ADCLLXLVYK DKCERSKGLR DATA SEQUENCE ERSSLTLEDI CGLEPALPYE GLAHTLAIIC LSQAVXLGFD SHEAXCAWDT DATA SEQUENCE RIRYALGEVH RFHVTVAPGT KLESGPATLH LCNDILVLAR DIPPTVXGQW DATA SEQUENCE KLSDLRRYGA VPNGFIFEGG TRCGYWAGVF FLSSAEGEQX SFLFDCIVRG DATA SEQUENCE ISPTKGPF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.630 176.600 0.050 0.000 1.382 3 E CA 0.000 56.429 56.400 0.048 0.000 0.976 3 E CB 0.000 29.749 29.700 0.081 0.000 0.812 4 A N 2.297 125.139 122.820 0.036 0.000 2.272 4 A HA 0.913 5.233 4.320 -0.000 0.000 0.275 4 A C -0.253 177.350 177.584 0.031 0.000 1.096 4 A CA 0.276 52.329 52.037 0.027 0.000 0.822 4 A CB 1.144 20.150 19.000 0.010 0.000 1.088 4 A HN 0.560 nan 8.150 nan 0.000 0.495 5 A N -0.431 122.396 122.820 0.012 0.000 2.413 5 A HA 0.567 4.887 4.320 -0.000 0.000 0.307 5 A C 0.519 178.063 177.584 -0.067 0.000 1.087 5 A CA -0.091 51.936 52.037 -0.017 0.000 0.750 5 A CB 0.789 19.782 19.000 -0.011 0.000 1.296 5 A HN 1.794 nan 8.150 nan 0.000 0.423 6 L N 1.211 122.371 121.223 -0.106 0.000 2.162 6 L HA 0.387 4.727 4.340 -0.000 0.000 0.205 6 L C 0.218 176.933 176.870 -0.258 0.000 1.086 6 L CA 1.025 55.780 54.840 -0.141 0.000 0.778 6 L CB -0.568 41.422 42.059 -0.115 0.000 0.928 6 L HN 0.615 nan 8.230 nan 0.000 0.446 7 V N -1.215 118.463 119.914 -0.393 0.000 2.971 7 V HA 0.792 4.911 4.120 -0.000 0.000 0.309 7 V C -1.162 174.566 176.094 -0.611 0.000 1.130 7 V CA -0.536 61.343 62.300 -0.700 0.000 0.964 7 V CB 1.477 32.431 31.823 -1.447 0.000 1.029 7 V HN 0.503 nan 8.190 nan 0.000 0.427 8 E N 1.656 121.594 120.200 -0.436 0.000 2.375 8 E HA 0.878 5.227 4.350 -0.000 0.000 0.280 8 E C -0.435 176.011 176.600 -0.257 0.000 0.972 8 E CA -0.490 55.785 56.400 -0.208 0.000 0.782 8 E CB 2.263 31.945 29.700 -0.030 0.000 1.229 8 E HN 1.639 nan 8.360 nan 0.000 0.439 9 G N 0.781 109.122 108.800 -0.766 0.000 2.315 9 G HA2 0.232 4.192 3.960 -0.000 0.000 0.294 9 G HA3 0.232 4.192 3.960 -0.000 0.000 0.294 9 G C -1.679 172.627 174.900 -0.989 0.000 1.300 9 G CA -1.028 43.346 45.100 -1.210 0.000 0.843 9 G HN 0.467 nan 8.290 nan 0.000 0.527 10 Q N -0.461 119.057 119.800 -0.470 0.000 2.296 10 Q HA 0.607 4.947 4.340 -0.000 0.000 0.262 10 Q C -0.459 175.378 176.000 -0.271 0.000 0.981 10 Q CA 0.039 55.762 55.803 -0.134 0.000 0.905 10 Q CB 1.264 30.060 28.738 0.095 0.000 1.186 10 Q HN 0.637 nan 8.270 nan 0.000 0.399 11 V N 4.039 123.771 119.914 -0.304 0.000 2.932 11 V HA 0.391 4.511 4.120 -0.000 0.000 0.307 11 V C -0.839 175.073 176.094 -0.305 0.000 1.147 11 V CA -1.047 60.940 62.300 -0.523 0.000 0.951 11 V CB 2.520 33.904 31.823 -0.732 0.000 1.031 11 V HN 0.683 nan 8.190 nan 0.000 0.426 12 K N 3.271 123.473 120.400 -0.331 0.000 2.172 12 K HA 0.762 5.081 4.320 -0.000 0.000 0.276 12 K C -1.105 175.574 176.600 0.132 0.000 1.013 12 K CA -0.253 55.987 56.287 -0.078 0.000 0.913 12 K CB 1.093 33.483 32.500 -0.184 0.000 1.055 12 K HN 0.457 nan 8.250 nan 0.000 0.461 13 L N 2.120 123.486 121.223 0.238 0.000 2.279 13 L HA 0.570 4.910 4.340 -0.000 0.000 0.262 13 L C 0.118 177.066 176.870 0.130 0.000 1.019 13 L CA -1.288 53.666 54.840 0.190 0.000 0.823 13 L CB 1.773 43.866 42.059 0.057 0.000 1.358 13 L HN 0.448 nan 8.230 nan 0.000 0.432 14 R N 0.450 120.906 120.500 -0.072 0.000 2.500 14 R HA 0.498 4.838 4.340 -0.000 0.000 0.277 14 R C -1.323 174.893 176.300 -0.140 0.000 1.026 14 R CA -0.585 55.362 56.100 -0.254 0.000 1.058 14 R CB 1.486 31.567 30.300 -0.365 0.000 1.078 14 R HN 0.591 nan 8.270 nan 0.000 0.509 19 W N 0.960 122.242 121.300 -0.031 0.000 2.381 19 W HA 0.644 5.304 4.660 -0.001 0.000 0.329 19 W C 0.830 177.333 176.519 -0.026 0.000 1.157 19 W CA 0.466 57.794 57.345 -0.029 0.000 1.240 19 W CB 1.721 31.157 29.460 -0.040 0.000 1.199 19 W HN 1.050 nan 8.180 nan 0.000 0.579 20 K N 1.057 121.607 120.400 0.251 0.000 2.507 20 K HA 0.522 4.842 4.320 -0.000 0.000 0.252 20 K C -0.749 175.919 176.600 0.114 0.000 0.943 20 K CA -0.817 55.553 56.287 0.138 0.000 0.808 20 K CB 1.518 34.066 32.500 0.081 0.000 1.142 20 K HN 0.437 nan 8.250 nan 0.000 0.426 21 S N 3.085 118.831 115.700 0.077 0.000 2.405 21 S HA 0.456 4.926 4.470 -0.000 0.000 0.291 21 S C -0.372 174.268 174.600 0.067 0.000 1.137 21 S CA -0.527 57.697 58.200 0.041 0.000 1.061 21 S CB -0.176 63.037 63.200 0.023 0.000 1.001 21 S HN 0.560 nan 8.310 nan 0.000 0.507 22 R N 3.027 123.566 120.500 0.064 0.000 2.888 22 R HA 0.321 4.661 4.340 -0.000 0.000 0.266 22 R C -0.825 175.587 176.300 0.186 0.000 1.020 22 R CA -0.734 55.444 56.100 0.130 0.000 0.963 22 R CB 0.781 31.147 30.300 0.109 0.000 1.197 22 R HN 0.728 nan 8.270 nan 0.000 0.481 23 W N 3.521 124.883 121.300 0.103 0.000 2.416 23 W HA 0.200 4.861 4.660 0.001 0.000 0.318 23 W C -1.192 175.456 176.519 0.216 0.000 1.150 23 W CA -0.592 56.840 57.345 0.146 0.000 1.392 23 W CB 0.536 30.083 29.460 0.144 0.000 1.311 23 W HN 0.225 nan 8.180 nan 0.000 0.436 24 L N 7.578 128.769 121.223 -0.054 0.000 2.282 24 L HA 0.408 4.748 4.340 -0.000 0.000 0.288 24 L C -0.911 176.021 176.870 0.104 0.000 1.033 24 L CA -0.389 54.505 54.840 0.089 0.000 0.807 24 L CB 1.622 43.727 42.059 0.078 0.000 1.209 24 L HN 0.108 nan 8.230 nan 0.000 0.423 25 V N 7.038 127.093 119.914 0.235 0.000 2.328 25 V HA 0.385 4.505 4.120 -0.000 0.000 0.278 25 V C 0.091 176.260 176.094 0.125 0.000 1.021 25 V CA -0.467 61.954 62.300 0.201 0.000 0.838 25 V CB 1.283 33.327 31.823 0.369 0.000 0.999 25 V HN 0.610 nan 8.190 nan 0.000 0.447 26 L N 6.906 128.149 121.223 0.033 0.000 2.309 26 L HA 0.794 5.133 4.340 -0.000 0.000 0.282 26 L C 0.067 176.916 176.870 -0.035 0.000 1.036 26 L CA -0.395 54.449 54.840 0.007 0.000 0.806 26 L CB 1.505 43.557 42.059 -0.011 0.000 1.220 26 L HN 0.810 nan 8.230 nan 0.000 0.429 27 R N 1.812 122.306 120.500 -0.010 0.000 2.692 27 R HA 0.468 4.808 4.340 -0.000 0.000 0.269 27 R C -1.607 174.684 176.300 -0.016 0.000 1.030 27 R CA -1.110 54.978 56.100 -0.019 0.000 0.882 27 R CB 1.336 31.637 30.300 0.000 0.000 1.250 27 R HN 0.252 nan 8.270 nan 0.000 0.465 28 K N 1.715 122.101 120.400 -0.024 0.000 2.322 28 K HA 0.178 4.497 4.320 -0.000 0.000 0.283 28 K C -1.810 174.780 176.600 -0.017 0.000 1.042 28 K CA -1.834 54.438 56.287 -0.026 0.000 0.958 28 K CB 1.115 33.594 32.500 -0.035 0.000 0.984 28 K HN 0.398 nan 8.250 nan 0.000 0.473 29 P HA -0.148 nan 4.420 nan 0.000 0.217 29 P C -0.185 177.107 177.300 -0.014 0.000 1.150 29 P CA 0.922 64.015 63.100 -0.012 0.000 0.832 29 P CB 0.318 32.009 31.700 -0.014 0.000 0.787 30 S N -3.336 112.352 115.700 -0.021 0.000 2.607 30 S HA 0.652 5.122 4.470 -0.000 0.000 0.273 30 S C -3.092 171.489 174.600 -0.032 0.000 1.148 30 S CA -1.721 56.466 58.200 -0.023 0.000 0.833 30 S CB 1.771 64.958 63.200 -0.022 0.000 1.130 30 S HN -0.224 nan 8.310 nan 0.000 0.470 31 P HA 0.313 nan 4.420 nan 0.000 0.279 31 P C 0.213 177.483 177.300 -0.050 0.000 1.282 31 P CA -0.097 62.977 63.100 -0.043 0.000 0.788 31 P CB 0.244 31.923 31.700 -0.036 0.000 1.139 32 V N -2.753 117.120 119.914 -0.067 0.000 4.654 32 V HA -0.228 3.892 4.120 -0.000 0.000 0.261 32 V C 0.243 176.296 176.094 -0.068 0.000 0.471 32 V CA 1.803 64.060 62.300 -0.072 0.000 0.802 32 V CB -2.192 29.599 31.823 -0.053 0.000 0.768 32 V HN 1.062 nan 8.190 nan 0.000 1.286 33 A N -0.664 122.114 122.820 -0.071 0.000 2.486 33 A HA 0.737 5.057 4.320 -0.000 0.000 0.300 33 A C -0.262 177.277 177.584 -0.075 0.000 1.048 33 A CA -0.393 51.604 52.037 -0.066 0.000 0.696 33 A CB 1.280 20.251 19.000 -0.049 0.000 1.278 33 A HN 0.117 nan 8.150 nan 0.000 0.405 34 D N 1.311 121.666 120.400 -0.075 0.000 3.060 34 D HA 0.327 4.967 4.640 -0.000 0.000 0.245 34 D C -0.596 175.665 176.300 -0.064 0.000 1.274 34 D CA 0.494 54.447 54.000 -0.080 0.000 0.864 34 D CB -0.346 40.402 40.800 -0.087 0.000 1.073 34 D HN 0.481 nan 8.370 nan 0.000 0.473 35 C N 0.081 119.348 119.300 -0.055 0.000 2.707 35 C HA 0.645 5.105 4.460 -0.000 0.000 0.313 35 C C -0.044 174.924 174.990 -0.036 0.000 1.209 35 C CA -0.985 58.008 59.018 -0.043 0.000 1.635 35 C CB 1.509 29.228 27.740 -0.036 0.000 2.206 35 C HN 0.206 nan 8.230 nan 0.000 0.485 36 L N 2.244 123.451 121.223 -0.027 0.000 2.386 36 L HA 0.611 4.951 4.340 -0.000 0.000 0.271 36 L C -0.465 176.401 176.870 -0.006 0.000 0.993 36 L CA -0.435 54.396 54.840 -0.015 0.000 0.819 36 L CB 1.510 43.565 42.059 -0.006 0.000 1.294 36 L HN 0.510 nan 8.230 nan 0.000 0.414 40 V N 3.100 122.921 119.914 -0.154 0.000 2.311 40 V HA 0.429 4.549 4.120 -0.000 0.000 0.275 40 V C -0.636 175.366 176.094 -0.154 0.000 1.022 40 V CA -0.329 61.938 62.300 -0.055 0.000 0.830 40 V CB 0.781 32.592 31.823 -0.020 0.000 1.012 40 V HN 0.400 nan 8.190 nan 0.000 0.452 41 Y N 2.770 123.175 120.300 0.175 0.000 2.453 41 Y HA 0.534 5.084 4.550 -0.001 0.000 0.326 41 Y C 1.460 177.460 175.900 0.166 0.000 1.186 41 Y CA -0.314 57.885 58.100 0.165 0.000 1.200 41 Y CB 1.257 39.839 38.460 0.204 0.000 1.247 41 Y HN 0.499 nan 8.280 nan 0.000 0.482 42 K N 0.663 121.221 120.400 0.264 0.000 2.057 42 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 42 K C -0.073 176.637 176.600 0.183 0.000 1.050 42 K CA 2.380 58.771 56.287 0.173 0.000 0.935 42 K CB -0.848 31.717 32.500 0.108 0.000 0.715 42 K HN 0.883 nan 8.250 nan 0.000 0.439 43 D N -4.307 116.182 120.400 0.148 0.000 2.665 43 D HA 0.200 4.840 4.640 -0.000 0.000 0.287 43 D C 0.249 176.390 176.300 -0.265 0.000 1.266 43 D CA -0.603 53.425 54.000 0.046 0.000 0.830 43 D CB 0.950 41.748 40.800 -0.004 0.000 1.356 43 D HN -0.037 nan 8.370 nan 0.000 0.437 44 K N -0.549 119.481 120.400 -0.616 0.000 2.360 44 K HA -0.107 4.213 4.320 -0.000 0.000 0.201 44 K C 0.784 176.988 176.600 -0.661 0.000 1.046 44 K CA 1.375 56.926 56.287 -1.227 0.000 0.940 44 K CB -0.223 31.545 32.500 -1.220 0.000 0.748 44 K HN 0.521 nan 8.250 nan 0.000 0.465 45 C N 0.182 119.261 119.300 -0.369 0.000 2.522 45 C HA 0.040 4.500 4.460 -0.000 0.000 0.280 45 C C 2.943 177.823 174.990 -0.183 0.000 1.303 45 C CA 1.126 60.005 59.018 -0.232 0.000 1.709 45 C CB -0.369 27.286 27.740 -0.141 0.000 2.071 45 C HN 0.733 nan 8.230 nan 0.000 0.492 46 E N 1.163 121.290 120.200 -0.122 0.000 2.171 46 E HA -0.306 4.043 4.350 -0.000 0.000 0.197 46 E C 1.846 178.388 176.600 -0.097 0.000 0.997 46 E CA 1.955 58.341 56.400 -0.023 0.000 0.810 46 E CB -0.567 29.192 29.700 0.098 0.000 0.738 46 E HN 0.690 nan 8.360 nan 0.000 0.467 47 R N 0.178 120.467 120.500 -0.352 0.000 2.055 47 R HA 0.049 4.389 4.340 -0.000 0.000 0.226 47 R C 2.636 178.697 176.300 -0.399 0.000 1.135 47 R CA 1.879 57.571 56.100 -0.680 0.000 0.959 47 R CB -0.718 29.080 30.300 -0.836 0.000 0.854 47 R HN 0.299 nan 8.270 nan 0.000 0.431 48 S N 0.170 115.671 115.700 -0.331 0.000 2.383 48 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 48 S C 2.015 176.531 174.600 -0.140 0.000 1.030 48 S CA 1.874 59.944 58.200 -0.217 0.000 1.002 48 S CB -0.291 62.787 63.200 -0.204 0.000 0.829 48 S HN 0.647 nan 8.310 nan 0.000 0.467 49 K N 0.555 120.882 120.400 -0.121 0.000 2.487 49 K HA 0.389 4.709 4.320 -0.000 0.000 0.192 49 K C 1.227 177.802 176.600 -0.042 0.000 1.027 49 K CA 0.853 57.099 56.287 -0.067 0.000 1.054 49 K CB -1.296 31.175 32.500 -0.049 0.000 0.824 49 K HN 0.692 nan 8.250 nan 0.000 0.510 50 G N -1.587 107.176 108.800 -0.060 0.000 2.221 50 G HA2 0.099 4.059 3.960 -0.000 0.000 0.265 50 G HA3 0.099 4.059 3.960 -0.000 0.000 0.265 50 G C 0.532 175.467 174.900 0.059 0.000 1.041 50 G CA 0.633 45.726 45.100 -0.011 0.000 0.807 50 G HN 1.445 nan 8.290 nan 0.000 0.502 51 L N -0.333 120.942 121.223 0.086 0.000 2.475 51 L HA 0.822 5.162 4.340 -0.000 0.000 0.253 51 L C 1.447 178.441 176.870 0.206 0.000 1.198 51 L CA 0.035 54.947 54.840 0.121 0.000 0.814 51 L CB 0.009 42.129 42.059 0.102 0.000 1.134 51 L HN 0.634 nan 8.230 nan 0.000 0.478 52 R N 1.255 121.828 120.500 0.121 0.000 2.623 52 R HA 0.141 4.481 4.340 -0.000 0.000 0.271 52 R C 0.239 176.553 176.300 0.024 0.000 1.043 52 R CA 0.025 56.170 56.100 0.075 0.000 1.083 52 R CB 0.499 30.816 30.300 0.028 0.000 0.974 52 R HN 0.991 nan 8.270 nan 0.000 0.436 53 E N 5.245 125.350 120.200 -0.158 0.000 2.398 53 E HA -0.056 4.293 4.350 -0.000 0.000 0.263 53 E C -0.008 176.463 176.600 -0.215 0.000 1.046 53 E CA -0.200 55.913 56.400 -0.479 0.000 0.908 53 E CB 0.690 29.989 29.700 -0.668 0.000 0.963 53 E HN 0.514 nan 8.360 nan 0.000 0.431 54 R N 1.391 121.784 120.500 -0.178 0.000 2.148 54 R HA 0.008 4.348 4.340 -0.000 0.000 0.223 54 R C 0.775 177.031 176.300 -0.072 0.000 1.088 54 R CA 1.008 57.063 56.100 -0.075 0.000 0.985 54 R CB -0.683 29.602 30.300 -0.025 0.000 0.880 54 R HN 0.752 nan 8.270 nan 0.000 0.451 55 S N -1.117 114.522 115.700 -0.102 0.000 2.588 55 S HA 0.557 5.027 4.470 -0.000 0.000 0.269 55 S C -0.797 173.751 174.600 -0.087 0.000 1.157 55 S CA -0.663 57.492 58.200 -0.073 0.000 0.824 55 S CB 2.292 65.466 63.200 -0.043 0.000 1.126 55 S HN 0.157 nan 8.310 nan 0.000 0.464 56 S N 0.503 116.167 115.700 -0.059 0.000 2.541 56 S HA 0.839 5.309 4.470 -0.000 0.000 0.271 56 S C -1.672 172.911 174.600 -0.029 0.000 1.133 56 S CA -0.754 57.417 58.200 -0.048 0.000 0.876 56 S CB 1.520 64.690 63.200 -0.050 0.000 1.105 56 S HN 1.393 nan 8.310 nan 0.000 0.470 57 L N 1.466 122.677 121.223 -0.020 0.000 2.455 57 L HA 0.728 5.068 4.340 -0.000 0.000 0.264 57 L C -0.829 176.033 176.870 -0.012 0.000 0.968 57 L CA 0.107 54.937 54.840 -0.016 0.000 0.827 57 L CB 2.491 44.540 42.059 -0.015 0.000 1.317 57 L HN 0.947 nan 8.230 nan 0.000 0.407 58 T N 5.142 119.687 114.554 -0.015 0.000 2.771 58 T HA 0.588 4.938 4.350 -0.000 0.000 0.281 58 T C -0.473 174.216 174.700 -0.019 0.000 0.982 58 T CA -0.248 61.843 62.100 -0.015 0.000 0.978 58 T CB 0.688 69.547 68.868 -0.016 0.000 0.930 58 T HN 0.373 nan 8.240 nan 0.000 0.447 59 L N 4.119 125.330 121.223 -0.020 0.000 2.277 59 L HA 0.390 4.729 4.340 -0.000 0.000 0.284 59 L C 1.429 178.279 176.870 -0.033 0.000 1.028 59 L CA -0.446 54.378 54.840 -0.027 0.000 0.835 59 L CB 0.880 42.923 42.059 -0.026 0.000 1.215 59 L HN 0.793 nan 8.230 nan 0.000 0.425 60 E N 0.751 120.930 120.200 -0.035 0.000 2.476 60 E HA 0.023 4.373 4.350 -0.000 0.000 0.199 60 E C -0.725 175.849 176.600 -0.044 0.000 1.021 60 E CA 0.033 56.411 56.400 -0.036 0.000 0.907 60 E CB 0.387 30.068 29.700 -0.030 0.000 0.974 60 E HN 0.683 nan 8.360 nan 0.000 0.489 61 D N 1.240 121.610 120.400 -0.050 0.000 2.849 61 D HA 0.270 4.910 4.640 -0.000 0.000 0.314 61 D C -0.446 175.812 176.300 -0.070 0.000 1.210 61 D CA -0.413 53.552 54.000 -0.058 0.000 0.756 61 D CB -0.420 40.347 40.800 -0.055 0.000 1.222 61 D HN 0.024 nan 8.370 nan 0.000 0.521 62 I N 0.348 120.873 120.570 -0.074 0.000 2.556 62 I HA 0.019 4.189 4.170 -0.000 0.000 0.284 62 I C 0.801 176.858 176.117 -0.100 0.000 1.114 62 I CA -0.323 60.925 61.300 -0.086 0.000 1.418 62 I CB 1.052 39.004 38.000 -0.081 0.000 1.394 62 I HN 0.387 nan 8.210 nan 0.000 0.552 63 C N 4.273 123.499 119.300 -0.123 0.000 2.609 63 C HA 0.465 4.925 4.460 -0.000 0.000 0.305 63 C C 1.034 175.926 174.990 -0.164 0.000 1.319 63 C CA 0.407 59.346 59.018 -0.131 0.000 1.793 63 C CB -0.415 27.238 27.740 -0.146 0.000 2.260 63 C HN 1.000 nan 8.230 nan 0.000 0.535 64 G N -0.420 108.233 108.800 -0.245 0.000 2.316 64 G HA2 0.462 4.422 3.960 -0.000 0.000 0.296 64 G HA3 0.462 4.422 3.960 -0.000 0.000 0.296 64 G C -2.344 172.381 174.900 -0.293 0.000 1.399 64 G CA -0.507 44.419 45.100 -0.291 0.000 0.833 64 G HN -0.051 nan 8.290 nan 0.000 0.565 65 L N 0.257 121.372 121.223 -0.179 0.000 2.341 65 L HA 0.767 5.106 4.340 -0.000 0.000 0.278 65 L C -0.441 176.422 176.870 -0.012 0.000 1.005 65 L CA -0.693 54.092 54.840 -0.092 0.000 0.818 65 L CB 2.003 44.041 42.059 -0.036 0.000 1.259 65 L HN 0.651 nan 8.230 nan 0.000 0.418 66 E N 5.508 125.716 120.200 0.014 0.000 2.267 66 E HA 0.496 4.846 4.350 -0.000 0.000 0.248 66 E C -2.670 173.985 176.600 0.093 0.000 0.899 66 E CA -1.869 54.598 56.400 0.111 0.000 0.764 66 E CB 1.606 31.400 29.700 0.156 0.000 1.227 66 E HN 0.178 nan 8.360 nan 0.000 0.421 67 P HA 0.296 nan 4.420 nan 0.000 0.297 67 P C -0.465 176.892 177.300 0.095 0.000 1.307 67 P CA -0.004 63.135 63.100 0.066 0.000 0.773 67 P CB 0.788 32.496 31.700 0.013 0.000 1.265 68 A N -1.449 121.421 122.820 0.084 0.000 2.771 68 A HA -0.171 4.149 4.320 -0.000 0.000 0.294 68 A C 0.012 177.667 177.584 0.119 0.000 1.500 68 A CA 0.859 52.974 52.037 0.130 0.000 0.829 68 A CB -2.597 16.490 19.000 0.144 0.000 0.998 68 A HN 0.397 nan 8.150 nan 0.000 0.526 69 L N 0.189 121.484 121.223 0.121 0.000 2.282 69 L HA 0.461 4.801 4.340 -0.000 0.000 0.288 69 L C -2.239 174.713 176.870 0.136 0.000 1.033 69 L CA -2.274 52.639 54.840 0.122 0.000 0.807 69 L CB 1.606 43.737 42.059 0.119 0.000 1.209 69 L HN 0.063 nan 8.230 nan 0.000 0.423 70 P HA 0.208 nan 4.420 nan 0.000 0.282 70 P C -1.525 175.915 177.300 0.234 0.000 1.262 70 P CA -0.103 63.065 63.100 0.114 0.000 0.773 70 P CB 0.564 32.297 31.700 0.055 0.000 0.879 71 Y N 1.675 122.042 120.300 0.111 0.000 2.442 71 Y HA 0.180 4.730 4.550 -0.000 0.000 0.330 71 Y C -0.091 176.002 175.900 0.322 0.000 1.100 71 Y CA -0.646 57.566 58.100 0.187 0.000 1.034 71 Y CB 1.443 40.031 38.460 0.213 0.000 1.285 71 Y HN 0.359 nan 8.280 nan 0.000 0.440 72 E N 4.485 124.448 120.200 -0.394 0.000 2.183 72 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 72 E C 1.096 177.803 176.600 0.179 0.000 1.364 72 E CA 1.685 57.970 56.400 -0.191 0.000 0.700 72 E CB -1.386 28.040 29.700 -0.457 0.000 1.106 72 E HN 1.373 nan 8.360 nan 0.000 0.347 73 G N -1.479 107.350 108.800 0.048 0.000 2.253 73 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.251 73 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.251 73 G C 0.061 174.921 174.900 -0.068 0.000 0.998 73 G CA 0.260 45.365 45.100 0.008 0.000 0.621 73 G HN 0.232 nan 8.290 nan 0.000 0.524 74 L N 0.795 121.967 121.223 -0.085 0.000 2.309 74 L HA 0.829 5.169 4.340 -0.000 0.000 0.282 74 L C 1.514 178.315 176.870 -0.115 0.000 1.036 74 L CA 0.557 55.282 54.840 -0.192 0.000 0.806 74 L CB 1.509 43.307 42.059 -0.435 0.000 1.220 74 L HN 0.314 nan 8.230 nan 0.000 0.429 75 A N 2.700 125.387 122.820 -0.221 0.000 1.975 75 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 75 A C 0.531 177.891 177.584 -0.374 0.000 1.170 75 A CA 0.815 52.641 52.037 -0.352 0.000 0.656 75 A CB -0.218 18.428 19.000 -0.590 0.000 0.821 75 A HN 0.676 nan 8.150 nan 0.000 0.449 76 H N 0.953 120.046 119.070 0.038 0.000 2.632 76 H HA 0.373 4.929 4.556 -0.000 0.000 0.258 76 H C -0.708 174.689 175.328 0.115 0.000 1.278 76 H CA 0.266 56.352 56.048 0.062 0.000 1.352 76 H CB 0.101 29.888 29.762 0.042 0.000 1.418 76 H HN 0.332 nan 8.280 nan 0.000 0.513 77 T N 0.398 115.080 114.554 0.213 0.000 2.841 77 T HA 0.472 4.821 4.350 -0.000 0.000 0.283 77 T C -0.268 174.561 174.700 0.216 0.000 1.000 77 T CA -0.972 61.272 62.100 0.239 0.000 0.977 77 T CB 2.193 71.214 68.868 0.254 0.000 0.979 77 T HN 0.189 nan 8.240 nan 0.000 0.446 78 L N 2.947 124.331 121.223 0.268 0.000 2.282 78 L HA 0.792 5.132 4.340 -0.000 0.000 0.288 78 L C -0.051 176.894 176.870 0.124 0.000 1.033 78 L CA -0.535 54.420 54.840 0.190 0.000 0.807 78 L CB 0.952 43.167 42.059 0.260 0.000 1.209 78 L HN 1.024 nan 8.230 nan 0.000 0.423 79 A N 6.433 129.290 122.820 0.062 0.000 2.274 79 A HA 0.640 4.959 4.320 -0.000 0.000 0.309 79 A C -0.445 177.131 177.584 -0.014 0.000 1.226 79 A CA -0.425 51.614 52.037 0.003 0.000 0.853 79 A CB 0.029 19.011 19.000 -0.030 0.000 1.146 79 A HN 0.707 nan 8.150 nan 0.000 0.518 80 I N 3.770 124.328 120.570 -0.020 0.000 2.297 80 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 80 I C -0.517 175.550 176.117 -0.083 0.000 1.033 80 I CA 0.030 61.304 61.300 -0.042 0.000 1.253 80 I CB 0.882 38.879 38.000 -0.006 0.000 1.396 80 I HN 0.493 nan 8.210 nan 0.000 0.476 81 I N 5.976 126.465 120.570 -0.135 0.000 2.331 81 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 81 I C -0.288 175.749 176.117 -0.133 0.000 0.998 81 I CA -0.240 60.967 61.300 -0.155 0.000 1.267 81 I CB 1.097 38.944 38.000 -0.255 0.000 1.386 81 I HN 0.549 nan 8.210 nan 0.000 0.476 82 C N 5.233 124.472 119.300 -0.101 0.000 2.719 82 C HA 0.365 4.825 4.460 -0.000 0.000 0.327 82 C C 1.771 176.712 174.990 -0.083 0.000 1.238 82 C CA -0.671 58.295 59.018 -0.087 0.000 1.727 82 C CB 1.900 29.600 27.740 -0.067 0.000 2.256 82 C HN 0.810 nan 8.230 nan 0.000 0.489 83 L N 1.477 122.653 121.223 -0.079 0.000 2.187 83 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 83 L C 2.275 179.109 176.870 -0.060 0.000 1.100 83 L CA 2.035 56.828 54.840 -0.079 0.000 0.765 83 L CB -0.288 41.725 42.059 -0.077 0.000 0.904 83 L HN 0.953 nan 8.230 nan 0.000 0.437 84 S N -2.532 113.138 115.700 -0.049 0.000 2.520 84 S HA 0.095 4.564 4.470 -0.000 0.000 0.219 84 S C 0.535 175.113 174.600 -0.037 0.000 1.028 84 S CA -0.596 57.583 58.200 -0.036 0.000 0.921 84 S CB 0.446 63.629 63.200 -0.029 0.000 0.844 84 S HN 0.472 nan 8.310 nan 0.000 0.495 85 Q N 0.315 120.087 119.800 -0.046 0.000 2.685 85 Q HA 0.734 5.074 4.340 -0.000 0.000 0.301 85 Q C -2.208 173.755 176.000 -0.061 0.000 0.924 85 Q CA -0.952 54.822 55.803 -0.049 0.000 0.755 85 Q CB 1.267 29.979 28.738 -0.043 0.000 1.470 85 Q HN 0.352 nan 8.270 nan 0.000 0.434 86 A N 1.022 123.801 122.820 -0.069 0.000 2.381 86 A HA 0.680 4.999 4.320 -0.000 0.000 0.299 86 A C -0.854 176.677 177.584 -0.088 0.000 1.049 86 A CA -0.468 51.519 52.037 -0.083 0.000 0.715 86 A CB 1.687 20.631 19.000 -0.094 0.000 1.222 86 A HN 0.424 nan 8.150 nan 0.000 0.428 90 G N 1.528 110.063 108.800 -0.442 0.000 2.372 90 G HA2 0.776 4.736 3.960 -0.000 0.000 0.323 90 G HA3 0.776 4.736 3.960 -0.000 0.000 0.323 90 G C -1.269 173.130 174.900 -0.834 0.000 1.152 90 G CA -0.190 44.571 45.100 -0.565 0.000 0.906 90 G HN 0.264 nan 8.290 nan 0.000 0.460 91 F N 0.158 119.946 119.950 -0.270 0.000 2.594 91 F HA 0.439 4.966 4.527 -0.000 0.000 0.335 91 F C 0.689 176.393 175.800 -0.159 0.000 1.058 91 F CA -0.938 56.912 58.000 -0.250 0.000 0.981 91 F CB 2.149 40.991 39.000 -0.263 0.000 1.289 91 F HN 0.341 nan 8.300 nan 0.000 0.490 92 D N -0.661 119.783 120.400 0.074 0.000 2.338 92 D HA 0.042 4.682 4.640 -0.000 0.000 0.224 92 D C 0.403 176.760 176.300 0.094 0.000 0.967 92 D CA 0.858 54.887 54.000 0.047 0.000 0.896 92 D CB -0.031 40.774 40.800 0.008 0.000 1.028 92 D HN 0.354 nan 8.370 nan 0.000 0.493 93 S N -0.669 115.038 115.700 0.012 0.000 2.638 93 S HA 0.208 4.678 4.470 -0.000 0.000 0.298 93 S C 0.910 175.279 174.600 -0.386 0.000 1.111 93 S CA -0.721 57.406 58.200 -0.121 0.000 1.027 93 S CB 2.070 65.223 63.200 -0.078 0.000 1.064 93 S HN 0.145 nan 8.310 nan 0.000 0.525 94 H N 1.414 120.023 119.070 -0.767 0.000 2.423 94 H HA -0.111 4.445 4.556 -0.000 0.000 0.297 94 H C 1.845 176.946 175.328 -0.378 0.000 1.075 94 H CA 2.207 57.789 56.048 -0.776 0.000 1.342 94 H CB 0.127 29.537 29.762 -0.588 0.000 1.395 94 H HN 0.969 nan 8.280 nan 0.000 0.530 95 E N 0.751 120.835 120.200 -0.195 0.000 2.107 95 E HA 0.039 4.389 4.350 -0.000 0.000 0.191 95 E C 1.258 177.733 176.600 -0.208 0.000 0.982 95 E CA 0.557 56.869 56.400 -0.146 0.000 0.809 95 E CB -0.062 29.605 29.700 -0.055 0.000 0.756 95 E HN 0.320 nan 8.360 nan 0.000 0.459 99 A N 0.201 122.946 122.820 -0.125 0.000 1.877 99 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 99 A C 1.634 179.239 177.584 0.036 0.000 1.186 99 A CA 2.143 54.169 52.037 -0.019 0.000 0.620 99 A CB -0.620 18.410 19.000 0.049 0.000 0.822 99 A HN 0.678 nan 8.150 nan 0.000 0.443 100 W N -0.050 121.101 121.300 -0.249 0.000 2.381 100 W HA -0.014 4.646 4.660 -0.001 0.000 0.301 100 W C 1.955 178.404 176.519 -0.117 0.000 1.205 100 W CA 1.064 58.318 57.345 -0.151 0.000 1.285 100 W CB -0.865 28.529 29.460 -0.111 0.000 1.133 100 W HN 0.558 nan 8.180 nan 0.000 0.521 101 D N -0.817 119.619 120.400 0.060 0.000 2.104 101 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 101 D C 1.950 178.241 176.300 -0.015 0.000 0.994 101 D CA 2.521 56.525 54.000 0.006 0.000 0.830 101 D CB -0.189 40.581 40.800 -0.050 0.000 0.959 101 D HN -0.066 nan 8.370 nan 0.000 0.452 102 T N -0.677 113.857 114.554 -0.033 0.000 2.737 102 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 102 T C 1.962 176.649 174.700 -0.021 0.000 1.038 102 T CA 1.356 63.435 62.100 -0.036 0.000 1.144 102 T CB -0.308 68.529 68.868 -0.052 0.000 0.866 102 T HN 0.043 nan 8.240 nan 0.000 0.434 103 R N 0.955 121.426 120.500 -0.049 0.000 2.081 103 R HA 0.088 4.428 4.340 -0.000 0.000 0.235 103 R C 2.177 178.466 176.300 -0.018 0.000 1.131 103 R CA 1.291 57.355 56.100 -0.061 0.000 0.960 103 R CB -0.748 29.456 30.300 -0.160 0.000 0.856 103 R HN 0.448 nan 8.270 nan 0.000 0.436 104 I N -0.028 120.525 120.570 -0.029 0.000 2.286 104 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 104 I C 2.268 178.372 176.117 -0.021 0.000 1.104 104 I CA 1.167 62.454 61.300 -0.021 0.000 1.397 104 I CB -0.251 37.754 38.000 0.008 0.000 1.072 104 I HN 0.142 nan 8.210 nan 0.000 0.417 105 R N 0.046 120.533 120.500 -0.022 0.000 2.083 105 R HA -0.248 4.092 4.340 -0.000 0.000 0.237 105 R C 2.424 178.689 176.300 -0.058 0.000 1.137 105 R CA 2.079 58.142 56.100 -0.061 0.000 0.951 105 R CB -0.861 29.389 30.300 -0.084 0.000 0.851 105 R HN 0.357 nan 8.270 nan 0.000 0.434 106 Y N 1.305 121.541 120.300 -0.106 0.000 2.224 106 Y HA -0.187 4.363 4.550 -0.000 0.000 0.289 106 Y C 2.294 178.145 175.900 -0.080 0.000 1.146 106 Y CA 1.344 59.391 58.100 -0.088 0.000 1.182 106 Y CB -0.164 38.253 38.460 -0.072 0.000 0.983 106 Y HN 0.077 nan 8.280 nan 0.000 0.524 107 A N 0.028 122.841 122.820 -0.011 0.000 1.929 107 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 107 A C 2.028 179.519 177.584 -0.156 0.000 1.176 107 A CA 1.409 53.402 52.037 -0.074 0.000 0.628 107 A CB -0.920 18.076 19.000 -0.006 0.000 0.816 107 A HN 0.518 nan 8.150 nan 0.000 0.444 108 L N -1.359 119.779 121.223 -0.142 0.000 2.610 108 L HA 0.217 4.557 4.340 -0.000 0.000 0.232 108 L C 1.618 178.372 176.870 -0.193 0.000 1.149 108 L CA 0.429 55.181 54.840 -0.145 0.000 0.872 108 L CB -0.466 41.525 42.059 -0.114 0.000 0.992 108 L HN 0.665 nan 8.230 nan 0.000 0.447 109 G N 0.116 108.764 108.800 -0.254 0.000 2.952 109 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.226 109 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.226 109 G C -0.336 174.421 174.900 -0.238 0.000 1.462 109 G CA -0.626 44.303 45.100 -0.285 0.000 1.157 109 G HN 0.123 nan 8.290 nan 0.000 0.544 110 E N 1.036 121.125 120.200 -0.185 0.000 2.376 110 E HA 0.489 4.839 4.350 -0.000 0.000 0.236 110 E C -0.631 175.953 176.600 -0.026 0.000 0.962 110 E CA -0.175 56.191 56.400 -0.057 0.000 0.768 110 E CB 1.285 31.005 29.700 0.033 0.000 1.236 110 E HN 1.153 nan 8.360 nan 0.000 0.431 111 V N 3.794 123.609 119.914 -0.166 0.000 2.350 111 V HA 0.444 4.563 4.120 -0.000 0.000 0.285 111 V C -0.941 174.982 176.094 -0.285 0.000 1.014 111 V CA -0.397 61.824 62.300 -0.131 0.000 0.831 111 V CB 1.023 32.775 31.823 -0.119 0.000 1.000 111 V HN 0.547 nan 8.190 nan 0.000 0.433 112 H N 6.046 125.080 119.070 -0.059 0.000 2.679 112 H HA 0.648 5.204 4.556 -0.000 0.000 0.367 112 H C -0.631 174.571 175.328 -0.211 0.000 1.162 112 H CA -0.790 55.163 56.048 -0.159 0.000 1.181 112 H CB 2.395 32.080 29.762 -0.127 0.000 1.693 112 H HN 0.819 nan 8.280 nan 0.000 0.538 113 R N 1.226 121.515 120.500 -0.351 0.000 2.621 113 R HA 0.579 4.919 4.340 -0.000 0.000 0.292 113 R C -1.785 174.048 176.300 -0.779 0.000 0.969 113 R CA -0.756 55.082 56.100 -0.437 0.000 0.887 113 R CB 1.354 31.476 30.300 -0.297 0.000 1.180 113 R HN 0.191 nan 8.270 nan 0.000 0.450 114 F N 1.009 120.805 119.950 -0.258 0.000 2.536 114 F HA 0.314 4.841 4.527 -0.000 0.000 0.322 114 F C -0.241 175.409 175.800 -0.249 0.000 1.144 114 F CA -0.982 56.908 58.000 -0.183 0.000 0.924 114 F CB 1.908 40.826 39.000 -0.137 0.000 1.181 114 F HN 0.546 nan 8.300 nan 0.000 0.438 115 H N 2.260 121.393 119.070 0.105 0.000 2.800 115 H HA 0.547 5.103 4.556 -0.000 0.000 0.291 115 H C -0.032 175.355 175.328 0.100 0.000 1.076 115 H CA -0.322 55.770 56.048 0.073 0.000 1.452 115 H CB 0.808 30.602 29.762 0.055 0.000 1.461 115 H HN 0.479 nan 8.280 nan 0.000 0.488 116 V N 0.574 120.601 119.914 0.187 0.000 3.158 116 V HA 0.678 4.798 4.120 -0.000 0.000 0.311 116 V C -0.144 176.045 176.094 0.158 0.000 1.181 116 V CA -0.974 61.422 62.300 0.159 0.000 1.054 116 V CB 2.388 34.294 31.823 0.138 0.000 1.085 116 V HN 0.642 nan 8.190 nan 0.000 0.446 117 T N 1.149 115.800 114.554 0.161 0.000 2.791 117 T HA 0.525 4.875 4.350 -0.000 0.000 0.288 117 T C -0.378 174.434 174.700 0.187 0.000 0.999 117 T CA -0.307 61.886 62.100 0.156 0.000 0.952 117 T CB 1.146 70.094 68.868 0.134 0.000 0.938 117 T HN 0.712 nan 8.240 nan 0.000 0.444 118 V N 3.583 123.605 119.914 0.180 0.000 2.421 118 V HA 0.344 4.464 4.120 -0.000 0.000 0.271 118 V C 1.054 177.258 176.094 0.183 0.000 1.031 118 V CA -0.630 61.794 62.300 0.207 0.000 1.032 118 V CB -0.247 31.699 31.823 0.206 0.000 1.009 118 V HN 1.090 nan 8.190 nan 0.000 0.477 119 A N 9.530 132.477 122.820 0.212 0.000 2.498 119 A HA 0.444 4.764 4.320 -0.000 0.000 0.239 119 A C -1.707 175.925 177.584 0.079 0.000 1.068 119 A CA -0.863 51.231 52.037 0.096 0.000 0.766 119 A CB -0.252 18.746 19.000 -0.002 0.000 1.003 119 A HN 0.699 nan 8.150 nan 0.000 0.497 120 P HA 0.360 nan 4.420 nan 0.000 0.271 120 P C 0.620 177.926 177.300 0.011 0.000 1.218 120 P CA 0.950 64.069 63.100 0.032 0.000 0.780 120 P CB 1.102 32.807 31.700 0.009 0.000 0.901 121 G N 0.030 108.847 108.800 0.028 0.000 2.559 121 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.202 121 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.202 121 G C 0.069 174.972 174.900 0.005 0.000 0.992 121 G CA 0.274 45.374 45.100 0.000 0.000 0.764 121 G HN 0.909 nan 8.290 nan 0.000 0.525 122 T N -2.483 112.111 114.554 0.066 0.000 2.716 122 T HA 0.631 4.981 4.350 -0.000 0.000 0.286 122 T C 0.971 175.766 174.700 0.160 0.000 1.052 122 T CA 0.023 62.181 62.100 0.097 0.000 1.024 122 T CB 1.462 70.437 68.868 0.179 0.000 1.349 122 T HN -0.060 nan 8.240 nan 0.000 0.525 123 K N -0.006 120.521 120.400 0.212 0.000 2.280 123 K HA 0.243 4.563 4.320 -0.000 0.000 0.202 123 K C 0.554 177.302 176.600 0.247 0.000 1.047 123 K CA 0.639 57.037 56.287 0.185 0.000 0.942 123 K CB -0.747 31.841 32.500 0.147 0.000 0.739 123 K HN 0.432 nan 8.250 nan 0.000 0.457 124 L N 1.827 123.274 121.223 0.374 0.000 2.367 124 L HA 0.101 4.441 4.340 -0.000 0.000 0.275 124 L C 0.616 177.630 176.870 0.240 0.000 1.129 124 L CA -0.388 54.665 54.840 0.356 0.000 0.839 124 L CB 0.667 42.991 42.059 0.441 0.000 1.133 124 L HN 0.226 nan 8.230 nan 0.000 0.453 125 E N 1.881 122.197 120.200 0.193 0.000 2.384 125 E HA 0.047 4.396 4.350 -0.000 0.000 0.266 125 E C -0.162 176.526 176.600 0.146 0.000 1.012 125 E CA -0.332 56.154 56.400 0.143 0.000 0.901 125 E CB 0.915 30.686 29.700 0.117 0.000 0.967 125 E HN 0.661 nan 8.360 nan 0.000 0.435 126 S N 2.405 118.176 115.700 0.119 0.000 2.603 126 S HA 0.717 5.186 4.470 -0.000 0.000 0.268 126 S C 0.448 175.111 174.600 0.105 0.000 1.317 126 S CA 0.020 58.289 58.200 0.115 0.000 1.012 126 S CB 1.546 64.797 63.200 0.085 0.000 0.926 126 S HN 0.886 nan 8.310 nan 0.000 0.539 127 G N 0.721 109.586 108.800 0.109 0.000 2.373 127 G HA2 0.116 4.076 3.960 -0.000 0.000 0.634 127 G HA3 0.116 4.076 3.960 -0.000 0.000 0.634 127 G C -3.537 171.431 174.900 0.115 0.000 1.267 127 G CA -0.934 44.226 45.100 0.100 0.000 1.008 127 G HN 0.738 nan 8.290 nan 0.000 0.497 128 P HA 0.465 nan 4.420 nan 0.000 0.265 128 P C 0.133 177.510 177.300 0.128 0.000 1.193 128 P CA 1.259 64.429 63.100 0.117 0.000 0.765 128 P CB 1.127 32.888 31.700 0.102 0.000 0.823 129 A N 2.102 125.007 122.820 0.141 0.000 2.581 129 A HA 0.744 5.063 4.320 -0.000 0.000 0.290 129 A C -0.964 176.683 177.584 0.104 0.000 1.119 129 A CA -0.439 51.676 52.037 0.130 0.000 0.670 129 A CB 1.377 20.457 19.000 0.133 0.000 1.280 129 A HN 0.433 nan 8.150 nan 0.000 0.425 130 T N 0.072 114.638 114.554 0.021 0.000 2.812 130 T HA 0.537 4.886 4.350 -0.000 0.000 0.282 130 T C -1.089 173.450 174.700 -0.269 0.000 0.990 130 T CA -0.373 61.610 62.100 -0.195 0.000 0.960 130 T CB 0.557 69.167 68.868 -0.428 0.000 0.948 130 T HN 1.212 nan 8.240 nan 0.000 0.438 131 L N 6.430 127.546 121.223 -0.177 0.000 2.315 131 L HA 0.428 4.768 4.340 -0.000 0.000 0.283 131 L C -0.350 176.408 176.870 -0.187 0.000 1.089 131 L CA 0.038 54.837 54.840 -0.068 0.000 0.833 131 L CB 0.015 42.115 42.059 0.070 0.000 1.170 131 L HN 0.706 nan 8.230 nan 0.000 0.442 132 H N 6.346 125.449 119.070 0.055 0.000 2.476 132 H HA 0.323 4.879 4.556 -0.000 0.000 0.328 132 H C -0.801 174.541 175.328 0.024 0.000 1.073 132 H CA -0.581 55.478 56.048 0.018 0.000 1.229 132 H CB 2.044 31.792 29.762 -0.023 0.000 1.432 132 H HN 0.558 nan 8.280 nan 0.000 0.477 133 L N 3.813 125.126 121.223 0.151 0.000 2.276 133 L HA 0.278 4.618 4.340 -0.000 0.000 0.286 133 L C -0.626 176.264 176.870 0.033 0.000 1.024 133 L CA -0.495 54.378 54.840 0.054 0.000 0.826 133 L CB 0.478 42.564 42.059 0.045 0.000 1.211 133 L HN 0.591 nan 8.230 nan 0.000 0.422 134 C N 6.731 126.014 119.300 -0.028 0.000 2.317 134 C HA 0.415 4.875 4.460 -0.000 0.000 0.306 134 C C 0.971 175.897 174.990 -0.106 0.000 1.087 134 C CA -0.683 58.297 59.018 -0.063 0.000 1.529 134 C CB -1.367 26.329 27.740 -0.073 0.000 1.880 134 C HN 1.115 nan 8.230 nan 0.000 0.417 135 N N 2.519 121.144 118.700 -0.126 0.000 2.468 135 N HA -0.238 4.502 4.740 -0.000 0.000 0.161 135 N C 0.879 176.285 175.510 -0.175 0.000 0.341 135 N CA 2.507 55.445 53.050 -0.187 0.000 1.610 135 N CB -0.868 37.483 38.487 -0.228 0.000 1.308 135 N HN 0.703 nan 8.380 nan 0.000 0.404 136 D N 2.084 122.394 120.400 -0.150 0.000 2.117 136 D HA 0.049 4.689 4.640 -0.000 0.000 0.198 136 D C 1.063 177.295 176.300 -0.115 0.000 0.982 136 D CA 1.142 55.070 54.000 -0.120 0.000 0.828 136 D CB 0.039 40.783 40.800 -0.095 0.000 0.967 136 D HN 0.576 nan 8.370 nan 0.000 0.464 137 I N -1.056 119.451 120.570 -0.106 0.000 2.603 137 I HA 0.432 4.602 4.170 -0.000 0.000 0.300 137 I C -0.780 175.291 176.117 -0.075 0.000 1.017 137 I CA -1.187 60.067 61.300 -0.077 0.000 1.098 137 I CB 2.104 40.065 38.000 -0.065 0.000 1.279 137 I HN -0.307 nan 8.210 nan 0.000 0.437 138 L N 5.575 126.781 121.223 -0.027 0.000 2.307 138 L HA 0.714 5.054 4.340 -0.000 0.000 0.284 138 L C -0.711 176.247 176.870 0.147 0.000 1.023 138 L CA -0.345 54.504 54.840 0.016 0.000 0.810 138 L CB 1.662 43.668 42.059 -0.089 0.000 1.231 138 L HN 0.538 nan 8.230 nan 0.000 0.423 139 V N 5.691 125.688 119.914 0.139 0.000 2.841 139 V HA 0.475 4.595 4.120 -0.000 0.000 0.310 139 V C -0.527 175.684 176.094 0.195 0.000 1.090 139 V CA -0.652 61.722 62.300 0.124 0.000 0.930 139 V CB 2.274 34.117 31.823 0.033 0.000 1.014 139 V HN 0.571 nan 8.190 nan 0.000 0.425 140 L N 3.790 125.129 121.223 0.193 0.000 2.309 140 L HA 0.915 5.255 4.340 -0.000 0.000 0.282 140 L C 0.099 177.047 176.870 0.130 0.000 1.036 140 L CA -0.227 54.718 54.840 0.176 0.000 0.806 140 L CB 1.787 43.986 42.059 0.234 0.000 1.220 140 L HN 0.794 nan 8.230 nan 0.000 0.429 141 A N 4.049 126.960 122.820 0.152 0.000 2.475 141 A HA 0.876 5.196 4.320 -0.000 0.000 0.301 141 A C -0.947 176.714 177.584 0.129 0.000 1.059 141 A CA -0.688 51.437 52.037 0.146 0.000 0.710 141 A CB 1.668 20.800 19.000 0.221 0.000 1.288 141 A HN 0.753 nan 8.150 nan 0.000 0.408 142 R N 1.027 121.590 120.500 0.105 0.000 2.888 142 R HA 0.697 5.037 4.340 -0.000 0.000 0.266 142 R C -1.295 175.058 176.300 0.087 0.000 1.020 142 R CA -0.722 55.439 56.100 0.102 0.000 0.963 142 R CB 1.435 31.792 30.300 0.094 0.000 1.197 142 R HN 0.838 nan 8.270 nan 0.000 0.481 143 D N -0.054 120.400 120.400 0.089 0.000 10.655 143 D HA -0.166 4.474 4.640 -0.000 0.000 0.358 143 D C -0.956 175.386 176.300 0.071 0.000 3.091 143 D CA 0.720 54.766 54.000 0.077 0.000 2.547 143 D CB -0.083 40.755 40.800 0.064 0.000 1.197 143 D HN 0.375 nan 8.370 nan 0.000 0.966 144 I N 0.825 121.439 120.570 0.073 0.000 2.468 144 I HA 0.326 4.496 4.170 -0.000 0.000 0.285 144 I C -2.064 174.095 176.117 0.071 0.000 1.039 144 I CA -1.629 59.710 61.300 0.065 0.000 1.074 144 I CB 1.774 39.853 38.000 0.132 0.000 1.228 144 I HN 0.090 nan 8.210 nan 0.000 0.436 145 P HA 0.241 nan 4.420 nan 0.000 0.270 145 P C -2.567 174.701 177.300 -0.054 0.000 1.223 145 P CA -1.050 61.953 63.100 -0.161 0.000 0.785 145 P CB -0.221 31.335 31.700 -0.240 0.000 0.923 146 P HA 0.101 nan 4.420 nan 0.000 0.268 146 P C -0.619 176.672 177.300 -0.014 0.000 1.204 146 P CA 0.172 63.272 63.100 0.000 0.000 0.768 146 P CB 0.258 31.958 31.700 -0.000 0.000 0.842 147 T N -0.474 114.087 114.554 0.012 0.000 2.886 147 T HA 0.499 4.849 4.350 -0.000 0.000 0.292 147 T C 0.102 174.806 174.700 0.008 0.000 1.012 147 T CA -0.780 61.321 62.100 0.002 0.000 0.982 147 T CB 0.571 69.446 68.868 0.012 0.000 1.018 147 T HN -0.013 nan 8.240 nan 0.000 0.451 151 Q N 0.341 118.926 119.800 -2.025 0.000 2.315 151 Q HA 0.700 5.040 4.340 -0.000 0.000 0.273 151 Q C -1.738 173.555 176.000 -1.179 0.000 1.053 151 Q CA -1.250 53.860 55.803 -1.154 0.000 0.817 151 Q CB 2.667 30.976 28.738 -0.715 0.000 1.326 151 Q HN 0.612 nan 8.270 nan 0.000 0.423 152 W N 1.515 122.688 121.300 -0.211 0.000 3.129 152 W HA 0.406 5.065 4.660 -0.000 0.000 0.333 152 W C -0.716 175.744 176.519 -0.100 0.000 1.141 152 W CA -0.795 56.492 57.345 -0.095 0.000 1.224 152 W CB 2.375 31.806 29.460 -0.048 0.000 1.393 152 W HN 0.561 nan 8.180 nan 0.000 0.499 153 K N 1.860 122.348 120.400 0.147 0.000 2.322 153 K HA 0.173 4.493 4.320 -0.000 0.000 0.283 153 K C 0.971 177.612 176.600 0.069 0.000 1.042 153 K CA -0.465 55.861 56.287 0.065 0.000 0.958 153 K CB 1.485 34.015 32.500 0.050 0.000 0.984 153 K HN 0.279 nan 8.250 nan 0.000 0.473 154 L N 2.416 123.619 121.223 -0.033 0.000 2.362 154 L HA -0.193 4.147 4.340 -0.000 0.000 0.219 154 L C 2.092 178.952 176.870 -0.018 0.000 1.134 154 L CA 1.430 56.212 54.840 -0.098 0.000 0.807 154 L CB -0.267 41.630 42.059 -0.270 0.000 0.927 154 L HN 0.773 nan 8.230 nan 0.000 0.447 155 S N -2.117 113.590 115.700 0.013 0.000 2.447 155 S HA -0.130 4.340 4.470 -0.000 0.000 0.233 155 S C 1.446 176.097 174.600 0.085 0.000 1.006 155 S CA 0.960 59.186 58.200 0.044 0.000 0.957 155 S CB -0.322 62.898 63.200 0.034 0.000 0.773 155 S HN 0.384 nan 8.310 nan 0.000 0.507 156 D N 0.861 121.330 120.400 0.116 0.000 2.349 156 D HA 0.229 4.869 4.640 -0.000 0.000 0.224 156 D C -0.398 176.027 176.300 0.208 0.000 1.029 156 D CA 0.163 54.263 54.000 0.167 0.000 0.879 156 D CB -0.110 40.819 40.800 0.214 0.000 0.906 156 D HN 0.308 nan 8.370 nan 0.000 0.528 157 L N 0.660 121.998 121.223 0.192 0.000 2.292 157 L HA 0.258 4.598 4.340 -0.000 0.000 0.284 157 L C 1.679 178.677 176.870 0.213 0.000 1.065 157 L CA -0.037 54.943 54.840 0.234 0.000 0.806 157 L CB 1.331 43.537 42.059 0.245 0.000 1.175 157 L HN -0.260 nan 8.230 nan 0.000 0.431 158 R N 1.858 122.475 120.500 0.195 0.000 2.066 158 R HA 0.187 4.527 4.340 -0.000 0.000 0.224 158 R C 0.083 176.456 176.300 0.122 0.000 1.122 158 R CA 0.570 56.751 56.100 0.135 0.000 0.974 158 R CB 0.197 30.554 30.300 0.095 0.000 0.871 158 R HN 0.459 nan 8.270 nan 0.000 0.435 159 R N -0.613 119.971 120.500 0.140 0.000 2.698 159 R HA 0.338 4.677 4.340 -0.000 0.000 0.275 159 R C -1.772 174.604 176.300 0.125 0.000 1.001 159 R CA -0.703 55.416 56.100 0.032 0.000 0.896 159 R CB 2.214 32.491 30.300 -0.038 0.000 1.218 159 R HN 0.026 nan 8.270 nan 0.000 0.462 160 Y N -1.673 118.596 120.300 -0.053 0.000 2.641 160 Y HA 0.842 5.392 4.550 -0.000 0.000 0.333 160 Y C -0.647 175.083 175.900 -0.282 0.000 1.174 160 Y CA -0.996 56.968 58.100 -0.228 0.000 1.057 160 Y CB 1.491 39.912 38.460 -0.065 0.000 1.322 160 Y HN 0.794 nan 8.280 nan 0.000 0.457 161 G N 0.205 108.760 108.800 -0.409 0.000 2.340 161 G HA2 0.613 4.573 3.960 -0.000 0.000 0.298 161 G HA3 0.613 4.573 3.960 -0.000 0.000 0.298 161 G C -1.542 173.238 174.900 -0.200 0.000 1.498 161 G CA -0.446 44.536 45.100 -0.198 0.000 0.847 161 G HN 1.318 nan 8.290 nan 0.000 0.594 162 A N -0.803 122.031 122.820 0.022 0.000 2.466 162 A HA 0.733 5.053 4.320 -0.000 0.000 0.238 162 A C 0.185 177.730 177.584 -0.065 0.000 1.074 162 A CA 0.142 52.198 52.037 0.031 0.000 0.774 162 A CB 1.018 20.047 19.000 0.049 0.000 1.015 162 A HN 1.913 nan 8.150 nan 0.000 0.498 163 V N 2.480 122.352 119.914 -0.069 0.000 3.147 163 V HA 0.382 4.502 4.120 -0.000 0.000 0.299 163 V C -2.599 173.485 176.094 -0.017 0.000 1.302 163 V CA -1.347 60.906 62.300 -0.079 0.000 1.015 163 V CB 2.555 34.260 31.823 -0.197 0.000 1.086 163 V HN 0.821 nan 8.190 nan 0.000 0.437 164 P HA 0.089 nan 4.420 nan 0.000 0.258 164 P C 0.164 177.530 177.300 0.110 0.000 1.187 164 P CA 0.744 63.883 63.100 0.064 0.000 0.767 164 P CB -0.176 31.567 31.700 0.071 0.000 0.770 165 N N 1.712 120.461 118.700 0.083 0.000 2.707 165 N HA -0.186 4.554 4.740 -0.000 0.000 0.253 165 N C 0.217 175.807 175.510 0.133 0.000 0.998 165 N CA 1.372 54.483 53.050 0.101 0.000 0.751 165 N CB -0.965 37.589 38.487 0.111 0.000 0.920 165 N HN 0.717 nan 8.380 nan 0.000 0.539 166 G N -1.186 107.627 108.800 0.021 0.000 2.428 166 G HA2 0.493 4.453 3.960 -0.000 0.000 0.304 166 G HA3 0.493 4.453 3.960 -0.000 0.000 0.304 166 G C -2.096 172.676 174.900 -0.213 0.000 1.303 166 G CA -0.715 44.293 45.100 -0.154 0.000 0.825 166 G HN 0.277 nan 8.290 nan 0.000 0.484 167 F N 0.187 119.796 119.950 -0.567 0.000 2.574 167 F HA 0.787 5.314 4.527 -0.000 0.000 0.313 167 F C -1.007 174.502 175.800 -0.485 0.000 1.130 167 F CA -1.076 56.662 58.000 -0.437 0.000 0.936 167 F CB 1.619 40.416 39.000 -0.340 0.000 1.219 167 F HN 0.404 nan 8.300 nan 0.000 0.445 168 I N 7.019 126.961 120.570 -1.046 0.000 2.441 168 I HA 0.482 4.652 4.170 -0.000 0.000 0.295 168 I C -1.198 174.424 176.117 -0.825 0.000 0.994 168 I CA -0.931 59.902 61.300 -0.778 0.000 1.144 168 I CB 1.721 39.435 38.000 -0.476 0.000 1.314 168 I HN 0.578 nan 8.210 nan 0.000 0.445 169 F N 3.825 123.479 119.950 -0.493 0.000 2.601 169 F HA 0.701 5.228 4.527 -0.000 0.000 0.309 169 F C -0.992 174.786 175.800 -0.037 0.000 1.089 169 F CA -0.824 57.029 58.000 -0.245 0.000 0.940 169 F CB 1.465 40.376 39.000 -0.148 0.000 1.273 169 F HN 0.492 nan 8.300 nan 0.000 0.450 170 E N 2.162 122.459 120.200 0.162 0.000 2.224 170 E HA 0.672 5.022 4.350 -0.000 0.000 0.265 170 E C -0.955 175.821 176.600 0.293 0.000 0.878 170 E CA -1.213 55.270 56.400 0.138 0.000 0.759 170 E CB 1.943 31.651 29.700 0.015 0.000 1.164 170 E HN 1.082 nan 8.360 nan 0.000 0.414 171 G N 1.997 111.037 108.800 0.400 0.000 2.377 171 G HA2 0.550 4.510 3.960 -0.000 0.000 0.299 171 G HA3 0.550 4.510 3.960 -0.000 0.000 0.299 171 G C 0.093 175.193 174.900 0.333 0.000 1.150 171 G CA -0.318 45.047 45.100 0.441 0.000 0.847 171 G HN 0.622 nan 8.290 nan 0.000 0.501 172 G N -0.046 108.912 108.800 0.262 0.000 2.543 172 G HA2 0.387 4.347 3.960 -0.000 0.000 0.267 172 G HA3 0.387 4.347 3.960 -0.000 0.000 0.267 172 G C 1.272 176.273 174.900 0.169 0.000 1.406 172 G CA 0.548 45.755 45.100 0.178 0.000 1.048 172 G HN 0.518 nan 8.290 nan 0.000 0.548 173 T N 0.514 115.136 114.554 0.113 0.000 2.620 173 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 173 T C 2.491 177.245 174.700 0.091 0.000 1.044 173 T CA 1.999 64.149 62.100 0.084 0.000 1.161 173 T CB -0.295 68.606 68.868 0.056 0.000 0.862 173 T HN 0.470 nan 8.240 nan 0.000 0.438 174 R N 0.357 120.918 120.500 0.102 0.000 2.154 174 R HA -0.061 4.279 4.340 -0.000 0.000 0.248 174 R C 1.145 177.516 176.300 0.118 0.000 1.155 174 R CA 0.688 56.844 56.100 0.095 0.000 0.979 174 R CB -1.146 29.216 30.300 0.102 0.000 0.869 174 R HN 0.377 nan 8.270 nan 0.000 0.452 175 C N 0.994 120.409 119.300 0.190 0.000 2.632 175 C HA 0.264 4.724 4.460 -0.000 0.000 0.415 175 C C 2.003 177.079 174.990 0.143 0.000 1.332 175 C CA -0.803 58.366 59.018 0.252 0.000 1.874 175 C CB 0.361 28.375 27.740 0.456 0.000 2.596 175 C HN 0.579 nan 8.230 nan 0.000 0.590 176 G N 1.530 110.363 108.800 0.055 0.000 2.587 176 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.197 176 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.197 176 G C 0.640 175.356 174.900 -0.306 0.000 1.540 176 G CA 0.507 45.467 45.100 -0.234 0.000 0.910 176 G HN 0.777 nan 8.290 nan 0.000 0.437 177 Y N -0.372 119.709 120.300 -0.364 0.000 2.571 177 Y HA 0.084 4.634 4.550 -0.000 0.000 0.294 177 Y C 1.807 177.468 175.900 -0.399 0.000 1.141 177 Y CA 0.079 57.872 58.100 -0.513 0.000 1.308 177 Y CB -0.260 37.686 38.460 -0.856 0.000 1.002 177 Y HN 0.402 nan 8.280 nan 0.000 0.551 178 W N 0.348 121.807 121.300 0.266 0.000 3.305 178 W HA 0.565 5.225 4.660 -0.000 0.000 0.392 178 W C 0.790 177.736 176.519 0.712 0.000 1.121 178 W CA -0.298 57.279 57.345 0.387 0.000 1.909 178 W CB -0.349 29.018 29.460 -0.156 0.000 1.065 178 W HN -0.172 nan 8.180 nan 0.000 0.714 179 A N 0.963 124.122 122.820 0.564 0.000 2.313 179 A HA 0.812 5.132 4.320 -0.000 0.000 0.261 179 A C 0.872 178.657 177.584 0.335 0.000 1.090 179 A CA 0.804 53.110 52.037 0.449 0.000 0.807 179 A CB -0.132 19.000 19.000 0.221 0.000 1.055 179 A HN 0.634 nan 8.150 nan 0.000 0.492 180 G N -1.895 106.990 108.800 0.142 0.000 2.434 180 G HA2 0.260 4.220 3.960 -0.000 0.000 0.671 180 G HA3 0.260 4.220 3.960 -0.000 0.000 0.671 180 G C -0.870 173.772 174.900 -0.430 0.000 1.280 180 G CA -0.417 44.572 45.100 -0.185 0.000 0.975 180 G HN 1.545 nan 8.290 nan 0.000 0.510 181 V N 0.431 120.017 119.914 -0.546 0.000 2.439 181 V HA 0.709 4.829 4.120 -0.000 0.000 0.282 181 V C -0.305 175.345 176.094 -0.740 0.000 1.039 181 V CA -0.205 61.804 62.300 -0.485 0.000 0.913 181 V CB 0.960 32.634 31.823 -0.249 0.000 0.983 181 V HN 0.602 nan 8.190 nan 0.000 0.460 182 F N 4.425 124.115 119.950 -0.432 0.000 2.493 182 F HA 0.537 5.064 4.527 -0.000 0.000 0.329 182 F C -0.436 175.151 175.800 -0.355 0.000 1.126 182 F CA -0.561 57.169 58.000 -0.451 0.000 0.937 182 F CB 1.698 40.172 39.000 -0.878 0.000 1.146 182 F HN 0.406 nan 8.300 nan 0.000 0.442 183 F N 4.939 124.842 119.950 -0.077 0.000 2.427 183 F HA 0.723 5.250 4.527 -0.000 0.000 0.346 183 F C -1.291 174.533 175.800 0.040 0.000 1.120 183 F CA -0.807 57.162 58.000 -0.052 0.000 1.033 183 F CB 0.760 39.732 39.000 -0.047 0.000 1.126 183 F HN 0.246 nan 8.300 nan 0.000 0.462 184 L N 5.468 126.725 121.223 0.057 0.000 2.333 184 L HA 0.450 4.790 4.340 -0.000 0.000 0.280 184 L C -0.371 176.587 176.870 0.147 0.000 1.004 184 L CA -0.776 54.185 54.840 0.201 0.000 0.820 184 L CB 1.840 44.015 42.059 0.193 0.000 1.247 184 L HN 0.493 nan 8.230 nan 0.000 0.416 185 S N 1.865 117.765 115.700 0.334 0.000 2.513 185 S HA 0.605 5.074 4.470 -0.000 0.000 0.276 185 S C -0.081 174.618 174.600 0.167 0.000 1.254 185 S CA -0.444 57.943 58.200 0.313 0.000 1.053 185 S CB 1.296 64.683 63.200 0.312 0.000 0.958 185 S HN 0.678 nan 8.310 nan 0.000 0.491 186 S N 1.218 116.989 115.700 0.118 0.000 2.597 186 S HA 0.539 5.009 4.470 -0.000 0.000 0.274 186 S C -0.068 174.569 174.600 0.062 0.000 1.132 186 S CA -0.160 58.090 58.200 0.083 0.000 0.835 186 S CB 0.504 63.733 63.200 0.049 0.000 1.092 186 S HN 0.783 nan 8.310 nan 0.000 0.457 187 A N 1.462 124.320 122.820 0.063 0.000 2.238 187 A HA 0.349 4.669 4.320 -0.000 0.000 0.208 187 A C 0.809 178.412 177.584 0.033 0.000 1.177 187 A CA 0.440 52.507 52.037 0.050 0.000 0.804 187 A CB -0.401 18.633 19.000 0.056 0.000 0.823 187 A HN 0.792 nan 8.150 nan 0.000 0.482 188 E N -0.913 119.294 120.200 0.012 0.000 2.624 188 E HA 0.155 4.505 4.350 -0.000 0.000 0.210 188 E C 1.674 178.190 176.600 -0.141 0.000 0.997 188 E CA 0.176 56.562 56.400 -0.023 0.000 0.999 188 E CB 0.368 30.099 29.700 0.053 0.000 1.040 188 E HN 0.484 nan 8.360 nan 0.000 0.469 189 G N 1.858 110.601 108.800 -0.094 0.000 2.505 189 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 189 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 189 G C 1.450 176.319 174.900 -0.051 0.000 1.145 189 G CA 0.748 45.807 45.100 -0.069 0.000 0.761 189 G HN 0.158 nan 8.290 nan 0.000 0.571 190 E N 0.252 120.438 120.200 -0.024 0.000 2.106 190 E HA -0.037 4.312 4.350 -0.000 0.000 0.192 190 E C 1.764 178.374 176.600 0.016 0.000 0.984 190 E CA 0.210 56.618 56.400 0.012 0.000 0.806 190 E CB -0.138 29.567 29.700 0.009 0.000 0.750 190 E HN 0.647 nan 8.360 nan 0.000 0.458 194 F N 3.201 123.187 119.950 0.059 0.000 2.171 194 F HA 0.109 4.636 4.527 -0.000 0.000 0.300 194 F C 1.616 177.454 175.800 0.064 0.000 1.090 194 F CA 1.925 59.965 58.000 0.067 0.000 1.293 194 F CB -0.227 38.792 39.000 0.032 0.000 1.013 194 F HN 0.373 nan 8.300 nan 0.000 0.486 195 L N -0.564 120.590 121.223 -0.116 0.000 2.072 195 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 195 L C 2.085 178.865 176.870 -0.150 0.000 1.079 195 L CA 1.753 56.451 54.840 -0.237 0.000 0.752 195 L CB -1.202 40.787 42.059 -0.116 0.000 0.906 195 L HN 0.085 nan 8.230 nan 0.000 0.436 196 F N 0.643 120.397 119.950 -0.327 0.000 2.095 196 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 196 F C 2.368 178.002 175.800 -0.278 0.000 1.104 196 F CA 1.684 59.419 58.000 -0.442 0.000 1.232 196 F CB -1.030 37.448 39.000 -0.870 0.000 0.987 196 F HN 0.191 nan 8.300 nan 0.000 0.475 197 D N -0.537 119.947 120.400 0.140 0.000 2.133 197 D HA -0.208 4.432 4.640 -0.000 0.000 0.192 197 D C 2.476 178.753 176.300 -0.039 0.000 1.001 197 D CA 1.678 55.773 54.000 0.158 0.000 0.844 197 D CB -0.876 40.016 40.800 0.153 0.000 0.944 197 D HN 0.260 nan 8.370 nan 0.000 0.447 198 C N -0.005 119.161 119.300 -0.223 0.000 2.453 198 C HA -0.066 4.393 4.460 -0.000 0.000 0.277 198 C C 2.712 177.605 174.990 -0.163 0.000 1.262 198 C CA -0.173 58.687 59.018 -0.263 0.000 1.718 198 C CB -0.778 26.686 27.740 -0.460 0.000 2.031 198 C HN 0.264 nan 8.230 nan 0.000 0.480 199 I N 1.756 122.242 120.570 -0.139 0.000 2.252 199 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 199 I C 2.536 178.637 176.117 -0.026 0.000 1.102 199 I CA 1.607 62.884 61.300 -0.039 0.000 1.385 199 I CB -0.701 37.209 38.000 -0.149 0.000 1.064 199 I HN 0.313 nan 8.210 nan 0.000 0.414 200 V N -1.747 118.121 119.914 -0.076 0.000 2.970 200 V HA -0.095 4.025 4.120 -0.000 0.000 0.260 200 V C 2.140 178.234 176.094 0.001 0.000 1.100 200 V CA 1.251 63.539 62.300 -0.021 0.000 1.122 200 V CB -0.920 30.922 31.823 0.033 0.000 0.721 200 V HN 0.309 nan 8.190 nan 0.000 0.483 201 R N 0.573 121.052 120.500 -0.035 0.000 2.334 201 R HA 0.398 4.738 4.340 -0.000 0.000 0.216 201 R C 1.614 177.830 176.300 -0.140 0.000 0.905 201 R CA 0.594 56.658 56.100 -0.061 0.000 1.064 201 R CB 0.484 30.749 30.300 -0.059 0.000 1.046 201 R HN 0.709 nan 8.270 nan 0.000 0.508 202 G N 1.346 110.032 108.800 -0.189 0.000 2.132 202 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.234 202 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.234 202 G C 0.039 174.271 174.900 -1.112 0.000 0.989 202 G CA -0.270 44.531 45.100 -0.498 0.000 0.676 202 G HN 0.212 nan 8.290 nan 0.000 0.522 203 I N 1.690 121.867 120.570 -0.656 0.000 2.321 203 I HA 0.471 4.641 4.170 -0.000 0.000 0.291 203 I C 0.741 176.669 176.117 -0.316 0.000 0.998 203 I CA -0.582 60.411 61.300 -0.511 0.000 1.227 203 I CB 1.883 39.728 38.000 -0.259 0.000 1.368 203 I HN 0.155 nan 8.210 nan 0.000 0.466 204 S N 7.515 123.112 115.700 -0.171 0.000 2.489 204 S HA 0.347 4.817 4.470 -0.000 0.000 0.277 204 S C -1.668 172.962 174.600 0.050 0.000 1.230 204 S CA -1.317 56.973 58.200 0.151 0.000 1.053 204 S CB 1.129 64.514 63.200 0.307 0.000 0.955 204 S HN 0.348 nan 8.310 nan 0.000 0.488 205 P HA -0.029 nan 4.420 nan 0.000 0.218 205 P C 1.301 178.696 177.300 0.157 0.000 1.149 205 P CA 0.937 64.100 63.100 0.105 0.000 0.817 205 P CB 0.137 31.934 31.700 0.162 0.000 0.785 206 T N -1.735 112.912 114.554 0.155 0.000 3.021 206 T HA 0.079 4.429 4.350 -0.000 0.000 0.245 206 T C 1.474 176.250 174.700 0.127 0.000 1.028 206 T CA 0.793 62.983 62.100 0.150 0.000 1.139 206 T CB -0.165 68.806 68.868 0.173 0.000 0.884 206 T HN 0.016 nan 8.240 nan 0.000 0.457 207 K N 0.182 120.656 120.400 0.124 0.000 2.323 207 K HA 0.398 4.718 4.320 -0.000 0.000 0.197 207 K C 1.242 177.884 176.600 0.071 0.000 1.043 207 K CA 0.411 56.764 56.287 0.110 0.000 0.997 207 K CB 0.387 32.958 32.500 0.117 0.000 0.807 207 K HN 0.467 nan 8.250 nan 0.000 0.497 208 G N 1.632 110.457 108.800 0.041 0.000 2.545 208 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 208 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 208 G C -2.826 172.005 174.900 -0.115 0.000 1.314 208 G CA -1.084 44.003 45.100 -0.021 0.000 0.906 208 G HN -0.056 nan 8.290 nan 0.000 0.563 209 P HA 0.475 nan 4.420 nan 0.000 0.268 209 P C 0.264 177.474 177.300 -0.149 0.000 1.205 209 P CA -0.200 62.729 63.100 -0.284 0.000 0.771 209 P CB 0.104 31.704 31.700 -0.166 0.000 0.858 210 F N 0.000 119.933 119.950 -0.029 0.000 2.286 210 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 210 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 210 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 210 F HN 0.000 nan 8.300 nan 0.000 0.574