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 3dzm_1_B DATA FIRST_RESID 0 DATA SEQUENCE HAAKFSVEAG AGFYGGFGGQ LAVVAEDLAP GLPLGVRLGV GFATSDALDD DATA SEQUENCE GYDLGGGTTW GDVKEAGKFS EWGQNVTLSL DVLYKPXXXX LPVEVAPYFG DATA SEQUENCE VRYNFFSGGY TDPEDNLTIK AQTISSNQLG LGLGVRAAYP LMPNLSLVGD DATA SEQUENCE LGVDYYFQAc FTRVEEDDSG NKSQSSVcPG DSGYEDVNKF VTQPEWVLKL DATA SEQUENCE RLGAAYRF 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.331 175.328 0.006 0.000 0.993 0 H CA 0.000 56.060 56.048 0.021 0.000 1.023 0 H CB 0.000 29.793 29.762 0.051 0.000 1.292 1 A N 0.626 123.489 122.820 0.072 0.000 3.080 1 A HA -0.106 4.214 4.320 -0.000 0.000 0.254 1 A C 0.559 178.060 177.584 -0.137 0.000 1.277 1 A CA 1.373 53.394 52.037 -0.025 0.000 1.065 1 A CB -2.265 16.719 19.000 -0.027 0.000 1.160 1 A HN 1.005 nan 8.150 nan 0.000 0.886 2 A N 0.305 122.966 122.820 -0.264 0.000 2.477 2 A HA 0.502 4.822 4.320 -0.000 0.000 0.246 2 A C 0.510 177.843 177.584 -0.418 0.000 1.078 2 A CA 0.461 52.230 52.037 -0.446 0.000 0.770 2 A CB 0.162 18.726 19.000 -0.727 0.000 1.011 2 A HN 0.545 nan 8.150 nan 0.000 0.494 3 K N 1.510 121.612 120.400 -0.497 0.000 2.201 3 K HA 0.498 4.818 4.320 -0.000 0.000 0.278 3 K C -1.539 174.657 176.600 -0.672 0.000 1.027 3 K CA 0.177 56.219 56.287 -0.409 0.000 0.909 3 K CB 1.016 33.352 32.500 -0.273 0.000 1.062 3 K HN 0.527 nan 8.250 nan 0.000 0.465 4 F N 0.582 120.314 119.950 -0.363 0.000 2.482 4 F HA 0.282 4.809 4.527 -0.000 0.000 0.331 4 F C 0.170 175.710 175.800 -0.434 0.000 1.115 4 F CA -0.641 57.094 58.000 -0.441 0.000 0.955 4 F CB 2.086 40.655 39.000 -0.718 0.000 1.136 4 F HN 0.363 nan 8.300 nan 0.000 0.452 5 S N 1.537 117.268 115.700 0.053 0.000 2.536 5 S HA 0.662 5.131 4.470 -0.000 0.000 0.298 5 S C -0.833 174.036 174.600 0.449 0.000 1.083 5 S CA -0.902 57.439 58.200 0.235 0.000 0.995 5 S CB 2.078 65.347 63.200 0.114 0.000 1.058 5 S HN 0.279 nan 8.310 nan 0.000 0.488 6 V N 2.366 122.601 119.914 0.536 0.000 2.432 6 V HA 0.405 4.525 4.120 -0.000 0.000 0.275 6 V C 0.300 176.524 176.094 0.216 0.000 1.043 6 V CA -0.303 62.181 62.300 0.307 0.000 0.925 6 V CB 1.044 32.970 31.823 0.172 0.000 0.985 6 V HN 0.923 nan 8.190 nan 0.000 0.466 7 E N 3.801 124.086 120.200 0.142 0.000 2.238 7 E HA 0.773 5.123 4.350 -0.000 0.000 0.267 7 E C -1.014 175.631 176.600 0.074 0.000 0.887 7 E CA -0.834 55.629 56.400 0.105 0.000 0.769 7 E CB 2.071 31.818 29.700 0.078 0.000 1.187 7 E HN 0.782 nan 8.360 nan 0.000 0.416 8 A N 2.789 125.650 122.820 0.069 0.000 2.374 8 A HA 0.777 5.096 4.320 -0.000 0.000 0.305 8 A C -0.558 177.062 177.584 0.060 0.000 1.053 8 A CA -0.102 51.968 52.037 0.054 0.000 0.726 8 A CB 1.740 20.765 19.000 0.042 0.000 1.229 8 A HN 0.630 nan 8.150 nan 0.000 0.431 9 G N -0.136 108.700 108.800 0.060 0.000 2.672 9 G HA2 0.835 4.795 3.960 -0.000 0.000 0.292 9 G HA3 0.835 4.795 3.960 -0.000 0.000 0.292 9 G C -0.840 174.114 174.900 0.089 0.000 1.375 9 G CA 0.047 45.192 45.100 0.075 0.000 0.890 9 G HN 1.695 nan 8.290 nan 0.000 0.476 10 A N -0.686 122.200 122.820 0.110 0.000 2.386 10 A HA 1.050 5.370 4.320 -0.000 0.000 0.311 10 A C 0.360 178.054 177.584 0.184 0.000 1.068 10 A CA 0.229 52.351 52.037 0.142 0.000 0.743 10 A CB 1.790 20.867 19.000 0.128 0.000 1.258 10 A HN 2.412 nan 8.150 nan 0.000 0.429 11 G N -0.236 108.711 108.800 0.244 0.000 2.404 11 G HA2 0.410 4.369 3.960 -0.000 0.000 0.253 11 G HA3 0.410 4.369 3.960 -0.000 0.000 0.253 11 G C -1.553 173.562 174.900 0.359 0.000 1.253 11 G CA -0.475 44.816 45.100 0.318 0.000 0.917 11 G HN 1.169 nan 8.290 nan 0.000 0.480 12 F N 0.816 120.844 119.950 0.130 0.000 2.408 12 F HA 0.750 5.276 4.527 -0.000 0.000 0.344 12 F C -0.540 175.314 175.800 0.091 0.000 1.112 12 F CA -0.744 57.222 58.000 -0.058 0.000 1.096 12 F CB 1.591 40.504 39.000 -0.146 0.000 1.129 12 F HN 0.448 nan 8.300 nan 0.000 0.486 13 Y N 4.692 124.588 120.300 -0.674 0.000 2.529 13 Y HA 0.354 4.903 4.550 -0.000 0.000 0.319 13 Y C 0.290 175.772 175.900 -0.697 0.000 1.063 13 Y CA -0.783 57.057 58.100 -0.433 0.000 1.178 13 Y CB 0.777 39.133 38.460 -0.173 0.000 1.123 13 Y HN 0.840 nan 8.280 nan 0.000 0.625 14 G N 2.095 110.107 108.800 -1.313 0.000 2.372 14 G HA2 0.204 4.164 3.960 -0.000 0.000 0.297 14 G HA3 0.204 4.164 3.960 -0.000 0.000 0.297 14 G C 0.431 174.821 174.900 -0.849 0.000 1.005 14 G CA 0.787 45.316 45.100 -0.950 0.000 1.173 14 G HN 1.762 nan 8.290 nan 0.000 0.511 15 G N -1.731 106.263 108.800 -1.343 0.000 2.335 15 G HA2 0.437 4.397 3.960 -0.000 0.000 0.592 15 G HA3 0.437 4.397 3.960 -0.000 0.000 0.592 15 G C -0.639 173.814 174.900 -0.745 0.000 1.442 15 G CA -0.566 44.135 45.100 -0.666 0.000 0.976 15 G HN 0.953 nan 8.290 nan 0.000 0.652 16 F N 0.852 120.795 119.950 -0.010 0.000 2.422 16 F HA 0.828 5.355 4.527 -0.000 0.000 0.333 16 F C 1.226 177.094 175.800 0.115 0.000 1.095 16 F CA 1.057 59.114 58.000 0.095 0.000 1.038 16 F CB 2.045 41.145 39.000 0.167 0.000 1.156 16 F HN 1.149 nan 8.300 nan 0.000 0.483 17 G N 0.424 109.416 108.800 0.320 0.000 2.593 17 G HA2 0.526 4.486 3.960 -0.000 0.000 0.103 17 G HA3 0.526 4.486 3.960 -0.000 0.000 0.103 17 G C -0.825 174.212 174.900 0.229 0.000 1.103 17 G CA 0.057 45.334 45.100 0.296 0.000 1.109 17 G HN 1.082 nan 8.290 nan 0.000 0.516 18 G N -1.264 107.653 108.800 0.195 0.000 2.548 18 G HA2 0.669 4.629 3.960 -0.000 0.000 0.301 18 G HA3 0.669 4.629 3.960 -0.000 0.000 0.301 18 G C -1.767 173.187 174.900 0.090 0.000 1.349 18 G CA 0.526 45.705 45.100 0.132 0.000 0.792 18 G HN 0.995 nan 8.290 nan 0.000 0.481 19 Q N -0.980 118.855 119.800 0.058 0.000 2.345 19 Q HA 0.713 5.053 4.340 -0.000 0.000 0.275 19 Q C -2.198 173.821 176.000 0.032 0.000 1.063 19 Q CA -0.790 55.028 55.803 0.026 0.000 0.819 19 Q CB 2.521 31.247 28.738 -0.020 0.000 1.356 19 Q HN 0.616 nan 8.270 nan 0.000 0.418 20 L N 2.709 123.949 121.223 0.028 0.000 2.362 20 L HA 0.972 5.312 4.340 -0.000 0.000 0.275 20 L C -1.630 175.256 176.870 0.027 0.000 0.998 20 L CA -0.157 54.700 54.840 0.027 0.000 0.820 20 L CB 1.784 43.855 42.059 0.020 0.000 1.270 20 L HN 0.827 nan 8.230 nan 0.000 0.415 21 A N 3.918 126.761 122.820 0.038 0.000 2.572 21 A HA 0.830 5.150 4.320 -0.000 0.000 0.295 21 A C -1.683 175.954 177.584 0.088 0.000 1.072 21 A CA -0.584 51.480 52.037 0.046 0.000 0.691 21 A CB 1.753 20.764 19.000 0.018 0.000 1.291 21 A HN 0.383 nan 8.150 nan 0.000 0.404 22 V N 1.092 121.072 119.914 0.110 0.000 2.483 22 V HA 0.564 4.683 4.120 -0.000 0.000 0.295 22 V C -0.354 175.825 176.094 0.142 0.000 1.035 22 V CA -0.436 61.980 62.300 0.193 0.000 0.896 22 V CB 1.479 33.453 31.823 0.251 0.000 0.986 22 V HN 0.674 nan 8.190 nan 0.000 0.447 23 V N 3.454 123.452 119.914 0.140 0.000 2.555 23 V HA 0.829 4.949 4.120 -0.000 0.000 0.302 23 V C 0.133 176.213 176.094 -0.024 0.000 1.038 23 V CA -0.556 61.766 62.300 0.036 0.000 0.887 23 V CB 1.845 33.668 31.823 -0.001 0.000 0.991 23 V HN 0.988 nan 8.190 nan 0.000 0.434 24 A N 4.062 126.807 122.820 -0.125 0.000 2.311 24 A HA 0.842 5.162 4.320 -0.000 0.000 0.306 24 A C -0.518 176.859 177.584 -0.346 0.000 1.189 24 A CA -0.522 51.273 52.037 -0.404 0.000 0.791 24 A CB 0.834 19.629 19.000 -0.343 0.000 1.172 24 A HN 0.850 nan 8.150 nan 0.000 0.481 25 E N 1.053 121.008 120.200 -0.407 0.000 2.281 25 E HA 0.478 4.828 4.350 -0.000 0.000 0.262 25 E C -1.056 175.367 176.600 -0.294 0.000 0.933 25 E CA -0.803 55.436 56.400 -0.268 0.000 0.809 25 E CB 1.060 30.640 29.700 -0.200 0.000 1.242 25 E HN 0.601 nan 8.360 nan 0.000 0.418 26 D N 1.391 121.673 120.400 -0.197 0.000 2.803 26 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 26 D C 0.492 176.652 176.300 -0.235 0.000 1.182 26 D CA 0.547 54.441 54.000 -0.177 0.000 0.726 26 D CB -0.630 40.070 40.800 -0.167 0.000 0.987 26 D HN 0.437 nan 8.370 nan 0.000 0.412 27 L N -0.532 120.568 121.223 -0.205 0.000 2.023 27 L HA -0.004 4.335 4.340 -0.000 0.000 0.205 27 L C 1.632 178.399 176.870 -0.173 0.000 1.073 27 L CA 1.677 56.377 54.840 -0.234 0.000 0.745 27 L CB -0.133 41.854 42.059 -0.121 0.000 0.900 27 L HN 0.324 nan 8.230 nan 0.000 0.435 28 A N -1.086 121.688 122.820 -0.077 0.000 2.261 28 A HA 0.459 4.779 4.320 -0.000 0.000 0.323 28 A C -1.778 175.784 177.584 -0.037 0.000 1.107 28 A CA -1.171 50.852 52.037 -0.025 0.000 0.883 28 A CB 0.048 19.050 19.000 0.004 0.000 1.251 28 A HN -0.042 nan 8.150 nan 0.000 0.502 29 P HA -0.053 nan 4.420 nan 0.000 0.215 29 P C 1.124 178.413 177.300 -0.018 0.000 1.157 29 P CA 2.084 65.175 63.100 -0.015 0.000 0.868 29 P CB 0.192 31.891 31.700 -0.000 0.000 0.788 30 G N -2.141 106.653 108.800 -0.010 0.000 3.192 30 G HA2 0.183 4.143 3.960 -0.000 0.000 0.239 30 G HA3 0.183 4.143 3.960 -0.000 0.000 0.239 30 G C -0.130 174.767 174.900 -0.005 0.000 1.084 30 G CA -0.033 45.063 45.100 -0.007 0.000 0.784 30 G HN 0.136 nan 8.290 nan 0.000 0.540 31 L N 2.252 123.470 121.223 -0.008 0.000 2.313 31 L HA 0.495 4.835 4.340 -0.000 0.000 0.282 31 L C -2.186 174.683 176.870 -0.002 0.000 1.092 31 L CA -2.650 52.190 54.840 -0.001 0.000 0.831 31 L CB 1.170 43.229 42.059 -0.001 0.000 1.159 31 L HN -0.188 nan 8.230 nan 0.000 0.442 32 P HA 0.238 nan 4.420 nan 0.000 0.219 32 P C -1.089 176.247 177.300 0.061 0.000 1.832 32 P CA -0.201 62.920 63.100 0.035 0.000 1.014 32 P CB 0.142 31.876 31.700 0.057 0.000 1.939 33 L N 0.961 122.200 121.223 0.028 0.000 2.371 33 L HA 0.856 5.195 4.340 -0.000 0.000 0.262 33 L C 0.182 177.043 176.870 -0.014 0.000 1.006 33 L CA -0.423 54.439 54.840 0.037 0.000 0.818 33 L CB 2.160 44.236 42.059 0.027 0.000 1.354 33 L HN 0.291 nan 8.230 nan 0.000 0.415 34 G N 1.172 109.963 108.800 -0.016 0.000 2.690 34 G HA2 0.636 4.596 3.960 -0.000 0.000 0.293 34 G HA3 0.636 4.596 3.960 -0.000 0.000 0.293 34 G C -1.690 173.175 174.900 -0.058 0.000 1.399 34 G CA -0.341 44.721 45.100 -0.064 0.000 0.890 34 G HN 0.675 nan 8.290 nan 0.000 0.485 35 V N -1.090 118.780 119.914 -0.073 0.000 2.841 35 V HA 0.898 5.018 4.120 -0.000 0.000 0.310 35 V C -0.779 175.280 176.094 -0.059 0.000 1.090 35 V CA -1.232 61.030 62.300 -0.064 0.000 0.930 35 V CB 1.926 33.727 31.823 -0.037 0.000 1.014 35 V HN 0.936 nan 8.190 nan 0.000 0.425 36 R N 3.696 124.146 120.500 -0.085 0.000 2.494 36 R HA 0.779 5.119 4.340 -0.000 0.000 0.305 36 R C -1.862 174.409 176.300 -0.049 0.000 0.959 36 R CA -0.806 55.251 56.100 -0.072 0.000 0.864 36 R CB 1.844 32.062 30.300 -0.137 0.000 1.159 36 R HN 0.869 nan 8.270 nan 0.000 0.446 37 L N 3.507 124.730 121.223 0.000 0.000 2.349 37 L HA 0.706 5.045 4.340 -0.000 0.000 0.278 37 L C -1.004 175.878 176.870 0.020 0.000 0.996 37 L CA -0.030 54.819 54.840 0.015 0.000 0.825 37 L CB 1.960 44.045 42.059 0.043 0.000 1.243 37 L HN 0.735 nan 8.230 nan 0.000 0.412 38 G N 3.603 112.408 108.800 0.009 0.000 2.591 38 G HA2 0.584 4.544 3.960 -0.000 0.000 0.306 38 G HA3 0.584 4.544 3.960 -0.000 0.000 0.306 38 G C -1.968 172.946 174.900 0.023 0.000 1.334 38 G CA -0.587 44.517 45.100 0.007 0.000 0.981 38 G HN 0.553 nan 8.290 nan 0.000 0.491 39 V N 1.271 121.203 119.914 0.031 0.000 2.459 39 V HA 0.909 5.028 4.120 -0.000 0.000 0.295 39 V C 0.403 176.521 176.094 0.040 0.000 1.029 39 V CA 0.073 62.403 62.300 0.051 0.000 0.874 39 V CB 1.495 33.355 31.823 0.062 0.000 0.985 39 V HN 1.100 nan 8.190 nan 0.000 0.438 40 G N 4.793 113.616 108.800 0.038 0.000 2.495 40 G HA2 0.676 4.636 3.960 -0.000 0.000 0.318 40 G HA3 0.676 4.636 3.960 -0.000 0.000 0.318 40 G C -1.794 173.175 174.900 0.115 0.000 1.257 40 G CA -0.575 44.537 45.100 0.019 0.000 0.962 40 G HN 0.754 nan 8.290 nan 0.000 0.483 41 F N 1.775 121.731 119.950 0.010 0.000 2.529 41 F HA 0.758 5.284 4.527 -0.000 0.000 0.320 41 F C -0.207 175.630 175.800 0.062 0.000 1.118 41 F CA -0.645 57.381 58.000 0.043 0.000 0.915 41 F CB 2.108 41.130 39.000 0.037 0.000 1.161 41 F HN 0.755 nan 8.300 nan 0.000 0.445 42 A N 3.248 125.740 122.820 -0.546 0.000 2.520 42 A HA 0.604 4.924 4.320 -0.000 0.000 0.298 42 A C -0.445 176.871 177.584 -0.447 0.000 1.051 42 A CA -0.362 51.517 52.037 -0.264 0.000 0.690 42 A CB 0.962 19.917 19.000 -0.074 0.000 1.281 42 A HN 0.885 nan 8.150 nan 0.000 0.402 43 T N -0.405 114.087 114.554 -0.103 0.000 2.802 43 T HA 0.593 4.943 4.350 -0.000 0.000 0.305 43 T C 0.434 175.105 174.700 -0.047 0.000 1.053 43 T CA 0.415 62.513 62.100 -0.004 0.000 1.058 43 T CB 0.941 69.920 68.868 0.186 0.000 0.988 43 T HN 2.168 nan 8.240 nan 0.000 0.539 44 S N -0.103 115.597 115.700 -0.001 0.000 2.578 44 S HA 0.339 4.809 4.470 -0.000 0.000 0.272 44 S C -1.773 172.848 174.600 0.035 0.000 1.145 44 S CA -0.911 57.282 58.200 -0.011 0.000 0.835 44 S CB 1.656 64.836 63.200 -0.033 0.000 1.104 44 S HN 0.871 nan 8.310 nan 0.000 0.458 45 D N 1.096 121.524 120.400 0.047 0.000 2.372 45 D HA 0.678 5.318 4.640 -0.000 0.000 0.243 45 D C 0.857 177.184 176.300 0.046 0.000 1.121 45 D CA 0.800 54.834 54.000 0.056 0.000 0.898 45 D CB 1.560 42.392 40.800 0.054 0.000 1.202 45 D HN 0.678 nan 8.370 nan 0.000 0.428 46 A N 2.640 125.448 122.820 -0.020 0.000 1.988 46 A HA 0.221 4.540 4.320 -0.000 0.000 0.201 46 A C -0.271 177.170 177.584 -0.239 0.000 1.410 46 A CA 0.192 52.183 52.037 -0.076 0.000 0.832 46 A CB 0.334 19.153 19.000 -0.302 0.000 0.981 46 A HN 0.408 nan 8.150 nan 0.000 0.492 47 L N 1.450 122.485 121.223 -0.314 0.000 2.333 47 L HA 0.379 4.718 4.340 -0.000 0.000 0.280 47 L C -1.059 175.728 176.870 -0.137 0.000 1.004 47 L CA -0.676 53.761 54.840 -0.672 0.000 0.820 47 L CB 1.063 42.372 42.059 -1.250 0.000 1.247 47 L HN 0.272 nan 8.230 nan 0.000 0.416 48 D N 3.217 123.589 120.400 -0.047 0.000 2.385 48 D HA 0.003 4.643 4.640 -0.000 0.000 0.260 48 D C -0.421 176.176 176.300 0.495 0.000 1.326 48 D CA 0.017 54.157 54.000 0.233 0.000 1.023 48 D CB 0.264 41.195 40.800 0.219 0.000 1.083 48 D HN 0.431 nan 8.370 nan 0.000 0.517 49 D N 2.042 122.742 120.400 0.499 0.000 2.359 49 D HA 0.378 5.018 4.640 -0.000 0.000 0.230 49 D C 0.123 176.582 176.300 0.266 0.000 1.118 49 D CA -0.912 53.407 54.000 0.531 0.000 0.844 49 D CB 1.122 42.167 40.800 0.408 0.000 1.059 49 D HN 0.261 nan 8.370 nan 0.000 0.493 50 G N 1.815 110.748 108.800 0.221 0.000 2.487 50 G HA2 0.394 4.354 3.960 -0.000 0.000 0.314 50 G HA3 0.394 4.354 3.960 -0.000 0.000 0.314 50 G C -1.289 173.766 174.900 0.258 0.000 1.267 50 G CA -0.894 44.364 45.100 0.262 0.000 0.937 50 G HN 0.514 nan 8.290 nan 0.000 0.481 51 Y N 2.505 122.911 120.300 0.178 0.000 2.301 51 Y HA 0.402 4.952 4.550 -0.000 0.000 0.325 51 Y C 0.221 176.090 175.900 -0.052 0.000 1.203 51 Y CA -0.988 57.141 58.100 0.048 0.000 1.255 51 Y CB 1.477 39.957 38.460 0.034 0.000 1.232 51 Y HN 0.418 nan 8.280 nan 0.000 0.501 52 D N 4.896 124.916 120.400 -0.632 0.000 2.401 52 D HA 0.059 4.698 4.640 -0.000 0.000 0.254 52 D C 0.129 176.042 176.300 -0.644 0.000 1.192 52 D CA 0.630 54.318 54.000 -0.519 0.000 0.885 52 D CB 0.869 41.418 40.800 -0.419 0.000 1.147 52 D HN 0.845 nan 8.370 nan 0.000 0.478 53 L N 2.970 124.017 121.223 -0.292 0.000 2.500 53 L HA 0.282 4.621 4.340 -0.000 0.000 0.219 53 L C 1.811 178.609 176.870 -0.120 0.000 1.057 53 L CA 0.157 54.886 54.840 -0.185 0.000 0.854 53 L CB 0.164 42.178 42.059 -0.075 0.000 1.078 53 L HN 0.437 nan 8.230 nan 0.000 0.480 54 G N -1.379 107.360 108.800 -0.102 0.000 3.411 54 G HA2 0.447 4.407 3.960 -0.000 0.000 0.186 54 G HA3 0.447 4.407 3.960 -0.000 0.000 0.186 54 G C 0.924 175.783 174.900 -0.069 0.000 1.766 54 G CA 0.496 45.557 45.100 -0.065 0.000 0.971 54 G HN 0.287 nan 8.290 nan 0.000 0.590 55 G N -2.171 106.596 108.800 -0.056 0.000 2.307 55 G HA2 0.270 4.230 3.960 -0.000 0.000 0.210 55 G HA3 0.270 4.230 3.960 -0.000 0.000 0.210 55 G C 1.651 176.522 174.900 -0.047 0.000 1.005 55 G CA 1.021 46.095 45.100 -0.043 0.000 0.634 55 G HN 2.327 nan 8.290 nan 0.000 0.496 56 G N -0.570 108.190 108.800 -0.065 0.000 2.168 56 G HA2 0.012 3.971 3.960 -0.000 0.000 0.263 56 G HA3 0.012 3.971 3.960 -0.000 0.000 0.263 56 G C 0.634 175.501 174.900 -0.055 0.000 0.977 56 G CA 1.780 46.842 45.100 -0.063 0.000 0.659 56 G HN 2.310 nan 8.290 nan 0.000 0.533 57 T N 0.198 114.721 114.554 -0.052 0.000 2.817 57 T HA 0.611 4.960 4.350 -0.000 0.000 0.293 57 T C 0.517 175.200 174.700 -0.029 0.000 0.964 57 T CA 0.368 62.447 62.100 -0.034 0.000 1.085 57 T CB 1.893 70.747 68.868 -0.022 0.000 0.921 57 T HN 1.067 nan 8.240 nan 0.000 0.502 58 T N 0.481 115.033 114.554 -0.003 0.000 2.936 58 T HA 0.270 4.619 4.350 -0.000 0.000 0.282 58 T C 0.962 175.740 174.700 0.129 0.000 1.003 58 T CA -1.200 60.929 62.100 0.049 0.000 1.005 58 T CB 1.226 70.129 68.868 0.058 0.000 1.097 58 T HN 0.861 nan 8.240 nan 0.000 0.532 59 W N 1.344 122.674 121.300 0.051 0.000 2.363 59 W HA -0.075 4.585 4.660 -0.000 0.000 0.296 59 W C 1.867 178.447 176.519 0.101 0.000 1.212 59 W CA 1.359 58.774 57.345 0.117 0.000 1.260 59 W CB -0.854 28.801 29.460 0.324 0.000 1.131 59 W HN 0.946 nan 8.180 nan 0.000 0.530 60 G N 0.999 109.742 108.800 -0.096 0.000 2.469 60 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.219 60 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.219 60 G C 1.127 175.887 174.900 -0.235 0.000 1.150 60 G CA 1.478 46.447 45.100 -0.217 0.000 0.763 60 G HN 0.215 nan 8.290 nan 0.000 0.561 61 D N -0.159 120.160 120.400 -0.136 0.000 2.117 61 D HA -0.117 4.522 4.640 -0.000 0.000 0.197 61 D C 2.822 179.022 176.300 -0.166 0.000 0.987 61 D CA 1.548 55.477 54.000 -0.119 0.000 0.829 61 D CB -0.508 40.257 40.800 -0.059 0.000 0.961 61 D HN 0.320 nan 8.370 nan 0.000 0.460 62 V N 0.364 120.171 119.914 -0.177 0.000 2.649 62 V HA -0.060 4.060 4.120 -0.000 0.000 0.248 62 V C 2.084 177.974 176.094 -0.340 0.000 1.054 62 V CA 1.667 63.876 62.300 -0.152 0.000 1.073 62 V CB -0.342 31.514 31.823 0.054 0.000 0.699 62 V HN 0.029 nan 8.190 nan 0.000 0.463 63 K N 0.365 120.365 120.400 -0.667 0.000 2.147 63 K HA -0.259 4.061 4.320 -0.000 0.000 0.205 63 K C 2.069 178.379 176.600 -0.483 0.000 1.049 63 K CA 2.039 57.893 56.287 -0.722 0.000 0.936 63 K CB -0.190 31.614 32.500 -1.159 0.000 0.722 63 K HN 0.671 nan 8.250 nan 0.000 0.446 64 E N 0.882 120.858 120.200 -0.374 0.000 2.001 64 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 64 E C 1.826 178.260 176.600 -0.275 0.000 0.994 64 E CA 1.807 58.050 56.400 -0.263 0.000 0.815 64 E CB -0.525 29.064 29.700 -0.186 0.000 0.770 64 E HN 0.334 nan 8.360 nan 0.000 0.453 65 A N 0.032 122.703 122.820 -0.248 0.000 1.958 65 A HA -0.171 4.149 4.320 -0.000 0.000 0.221 65 A C 2.386 179.776 177.584 -0.323 0.000 1.178 65 A CA 2.225 54.130 52.037 -0.220 0.000 0.642 65 A CB -1.377 17.533 19.000 -0.150 0.000 0.816 65 A HN 0.454 nan 8.150 nan 0.000 0.453 66 G N -2.605 105.837 108.800 -0.597 0.000 2.744 66 G HA2 0.223 4.183 3.960 -0.000 0.000 0.211 66 G HA3 0.223 4.183 3.960 -0.000 0.000 0.211 66 G C 0.721 174.993 174.900 -1.046 0.000 1.146 66 G CA 0.577 45.042 45.100 -1.057 0.000 0.787 66 G HN 0.481 nan 8.290 nan 0.000 0.534 67 K N -0.943 119.038 120.400 -0.698 0.000 3.160 67 K HA -0.163 4.157 4.320 -0.000 0.000 0.280 67 K C -0.560 175.911 176.600 -0.215 0.000 1.154 67 K CA -0.018 56.051 56.287 -0.363 0.000 0.822 67 K CB -1.594 30.788 32.500 -0.196 0.000 1.239 67 K HN 0.288 nan 8.250 nan 0.000 0.489 68 F N 0.849 120.799 119.950 0.000 0.000 2.518 68 F HA 0.103 4.629 4.527 -0.000 0.000 0.359 68 F C 1.301 177.188 175.800 0.145 0.000 1.118 68 F CA -0.532 57.538 58.000 0.117 0.000 1.287 68 F CB 0.695 39.779 39.000 0.140 0.000 1.132 68 F HN -0.175 nan 8.300 nan 0.000 0.587 69 S N 1.747 117.705 115.700 0.430 0.000 2.499 69 S HA 0.249 4.719 4.470 -0.000 0.000 0.279 69 S C -0.216 174.662 174.600 0.464 0.000 1.219 69 S CA -0.860 57.549 58.200 0.348 0.000 1.062 69 S CB 0.927 64.297 63.200 0.283 0.000 0.978 69 S HN 0.600 nan 8.310 nan 0.000 0.489 70 E N 3.292 123.731 120.200 0.399 0.000 2.191 70 E HA 0.450 4.800 4.350 -0.000 0.000 0.274 70 E C -1.170 175.654 176.600 0.374 0.000 0.948 70 E CA -0.817 55.823 56.400 0.400 0.000 0.802 70 E CB 0.932 30.856 29.700 0.373 0.000 1.137 70 E HN 0.774 nan 8.360 nan 0.000 0.397 71 W N 2.319 123.701 121.300 0.137 0.000 3.031 71 W HA 0.788 5.448 4.660 -0.000 0.000 0.337 71 W C -1.214 175.313 176.519 0.012 0.000 1.187 71 W CA -1.119 56.271 57.345 0.075 0.000 1.166 71 W CB 1.020 30.514 29.460 0.057 0.000 1.437 71 W HN 0.679 nan 8.180 nan 0.000 0.551 72 G N 1.445 110.292 108.800 0.079 0.000 2.732 72 G HA2 0.544 4.503 3.960 -0.000 0.000 0.296 72 G HA3 0.544 4.503 3.960 -0.000 0.000 0.296 72 G C -1.944 172.939 174.900 -0.028 0.000 1.448 72 G CA -0.905 44.075 45.100 -0.201 0.000 0.911 72 G HN 0.826 nan 8.290 nan 0.000 0.528 73 Q N 0.123 119.815 119.800 -0.179 0.000 2.435 73 Q HA 0.553 4.893 4.340 -0.000 0.000 0.282 73 Q C -1.804 174.048 176.000 -0.247 0.000 1.020 73 Q CA -1.216 54.456 55.803 -0.218 0.000 0.820 73 Q CB 2.117 30.768 28.738 -0.145 0.000 1.436 73 Q HN 0.359 nan 8.270 nan 0.000 0.395 74 N N 1.085 119.617 118.700 -0.281 0.000 2.442 74 N HA 0.380 5.120 4.740 -0.000 0.000 0.274 74 N C -1.359 174.053 175.510 -0.163 0.000 1.002 74 N CA -0.384 52.589 53.050 -0.129 0.000 0.910 74 N CB 2.387 40.852 38.487 -0.036 0.000 1.244 74 N HN 0.416 nan 8.380 nan 0.000 0.492 75 V N 2.235 122.153 119.914 0.008 0.000 2.383 75 V HA 0.401 4.521 4.120 -0.000 0.000 0.275 75 V C 0.219 176.454 176.094 0.234 0.000 1.036 75 V CA -0.175 62.204 62.300 0.132 0.000 0.889 75 V CB 1.235 33.172 31.823 0.190 0.000 0.985 75 V HN 0.557 nan 8.190 nan 0.000 0.459 76 T N 6.452 121.105 114.554 0.165 0.000 2.812 76 T HA 0.634 4.984 4.350 -0.000 0.000 0.282 76 T C -0.403 174.400 174.700 0.172 0.000 0.990 76 T CA -0.463 61.735 62.100 0.163 0.000 0.960 76 T CB 1.203 70.094 68.868 0.038 0.000 0.948 76 T HN 0.354 nan 8.240 nan 0.000 0.438 77 L N 2.161 123.531 121.223 0.245 0.000 2.307 77 L HA 0.732 5.072 4.340 -0.000 0.000 0.282 77 L C 0.433 177.394 176.870 0.152 0.000 1.051 77 L CA -0.646 54.310 54.840 0.192 0.000 0.804 77 L CB 1.434 43.634 42.059 0.236 0.000 1.197 77 L HN 0.551 nan 8.230 nan 0.000 0.431 78 S N 3.022 118.772 115.700 0.084 0.000 2.614 78 S HA 0.658 5.128 4.470 -0.000 0.000 0.288 78 S C -1.215 173.397 174.600 0.019 0.000 1.137 78 S CA -0.501 57.729 58.200 0.050 0.000 0.992 78 S CB 1.489 64.686 63.200 -0.005 0.000 1.026 78 S HN 0.439 nan 8.310 nan 0.000 0.486 79 L N 4.979 126.211 121.223 0.016 0.000 2.343 79 L HA 0.661 5.001 4.340 -0.000 0.000 0.278 79 L C -1.488 175.340 176.870 -0.069 0.000 0.996 79 L CA -0.104 54.725 54.840 -0.019 0.000 0.831 79 L CB 1.415 43.476 42.059 0.003 0.000 1.232 79 L HN 0.517 nan 8.230 nan 0.000 0.413 80 D N 4.601 124.927 120.400 -0.125 0.000 2.375 80 D HA 0.349 4.989 4.640 -0.000 0.000 0.247 80 D C -0.719 175.465 176.300 -0.192 0.000 1.061 80 D CA -0.248 53.641 54.000 -0.186 0.000 0.834 80 D CB 2.803 43.388 40.800 -0.358 0.000 1.247 80 D HN 0.233 nan 8.370 nan 0.000 0.489 81 V N 3.132 122.881 119.914 -0.274 0.000 2.368 81 V HA 0.205 4.324 4.120 -0.000 0.000 0.266 81 V C 0.294 176.376 176.094 -0.020 0.000 1.045 81 V CA -0.546 61.628 62.300 -0.210 0.000 0.899 81 V CB 0.530 32.097 31.823 -0.426 0.000 1.006 81 V HN 0.298 nan 8.190 nan 0.000 0.470 82 L N 6.904 128.137 121.223 0.017 0.000 2.260 82 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 82 L C -0.374 176.572 176.870 0.126 0.000 1.057 82 L CA -0.600 54.273 54.840 0.056 0.000 0.811 82 L CB 0.373 42.426 42.059 -0.010 0.000 1.184 82 L HN 0.712 nan 8.230 nan 0.000 0.429 83 Y N 1.569 121.934 120.300 0.109 0.000 2.385 83 Y HA 0.504 5.054 4.550 -0.000 0.000 0.341 83 Y C 0.015 175.956 175.900 0.067 0.000 0.965 83 Y CA -1.601 56.550 58.100 0.085 0.000 1.180 83 Y CB 0.200 38.726 38.460 0.111 0.000 1.139 83 Y HN 0.318 nan 8.280 nan 0.000 0.502 84 K N 5.531 126.004 120.400 0.121 0.000 2.469 84 K HA 0.153 4.472 4.320 -0.000 0.000 0.274 84 K C -1.858 174.790 176.600 0.080 0.000 0.983 84 K CA -1.168 55.154 56.287 0.058 0.000 0.974 84 K CB 0.137 32.657 32.500 0.035 0.000 0.913 84 K HN 0.656 nan 8.250 nan 0.000 0.493 91 P HA -0.058 nan 4.420 nan 0.000 0.215 91 P C 0.680 178.009 177.300 0.048 0.000 1.157 91 P CA 0.972 64.096 63.100 0.041 0.000 0.868 91 P CB 0.320 32.082 31.700 0.102 0.000 0.788 92 V N 1.100 121.101 119.914 0.145 0.000 2.498 92 V HA 0.091 4.211 4.120 -0.000 0.000 0.279 92 V C 0.079 176.226 176.094 0.088 0.000 1.048 92 V CA -0.754 61.658 62.300 0.187 0.000 0.967 92 V CB 0.708 32.684 31.823 0.255 0.000 0.988 92 V HN 0.116 nan 8.190 nan 0.000 0.473 93 E N 6.357 126.594 120.200 0.062 0.000 2.089 93 E HA 0.413 4.763 4.350 -0.000 0.000 0.284 93 E C -0.845 175.782 176.600 0.044 0.000 1.023 93 E CA -0.569 55.852 56.400 0.035 0.000 0.819 93 E CB 1.582 31.288 29.700 0.010 0.000 1.076 93 E HN 0.699 nan 8.360 nan 0.000 0.396 94 V N 1.650 121.586 119.914 0.035 0.000 2.459 94 V HA 0.872 4.992 4.120 -0.000 0.000 0.295 94 V C -0.512 175.584 176.094 0.003 0.000 1.029 94 V CA -0.511 61.807 62.300 0.029 0.000 0.874 94 V CB 1.139 32.978 31.823 0.028 0.000 0.985 94 V HN 0.690 nan 8.190 nan 0.000 0.438 95 A N 6.553 129.372 122.820 -0.003 0.000 2.335 95 A HA 0.952 5.272 4.320 -0.000 0.000 0.304 95 A C -2.802 174.723 177.584 -0.099 0.000 1.118 95 A CA -1.926 50.075 52.037 -0.060 0.000 0.757 95 A CB 1.487 20.470 19.000 -0.030 0.000 1.188 95 A HN 0.765 nan 8.150 nan 0.000 0.460 96 P HA 0.432 nan 4.420 nan 0.000 0.272 96 P C -1.115 175.962 177.300 -0.372 0.000 1.230 96 P CA 0.354 63.215 63.100 -0.399 0.000 0.788 96 P CB 0.186 31.555 31.700 -0.553 0.000 0.949 97 Y N -0.902 119.302 120.300 -0.159 0.000 2.638 97 Y HA 0.770 5.320 4.550 -0.000 0.000 0.335 97 Y C -1.287 174.752 175.900 0.233 0.000 1.155 97 Y CA -1.781 56.317 58.100 -0.003 0.000 1.046 97 Y CB 0.798 39.229 38.460 -0.048 0.000 1.303 97 Y HN 0.439 nan 8.280 nan 0.000 0.460 98 F N -0.296 119.864 119.950 0.351 0.000 2.629 98 F HA 1.086 5.612 4.527 -0.000 0.000 0.316 98 F C -0.268 175.702 175.800 0.283 0.000 1.081 98 F CA -0.877 57.286 58.000 0.271 0.000 0.954 98 F CB 1.972 41.081 39.000 0.183 0.000 1.337 98 F HN 0.996 nan 8.300 nan 0.000 0.474 99 G N 0.196 109.116 108.800 0.201 0.000 2.489 99 G HA2 0.483 4.443 3.960 -0.000 0.000 0.305 99 G HA3 0.483 4.443 3.960 -0.000 0.000 0.305 99 G C -2.406 172.569 174.900 0.125 0.000 1.311 99 G CA -0.311 44.795 45.100 0.010 0.000 0.813 99 G HN 1.137 nan 8.290 nan 0.000 0.480 100 V N 0.247 120.208 119.914 0.077 0.000 2.732 100 V HA 0.951 5.070 4.120 -0.000 0.000 0.310 100 V C -1.029 175.121 176.094 0.094 0.000 1.053 100 V CA -0.809 61.552 62.300 0.102 0.000 0.957 100 V CB 1.604 33.492 31.823 0.109 0.000 1.018 100 V HN 0.926 nan 8.190 nan 0.000 0.452 101 R N 4.787 125.348 120.500 0.102 0.000 2.725 101 R HA 0.454 4.794 4.340 -0.000 0.000 0.277 101 R C -1.877 174.591 176.300 0.281 0.000 0.987 101 R CA -0.679 55.523 56.100 0.170 0.000 0.901 101 R CB 1.264 31.660 30.300 0.161 0.000 1.207 101 R HN 0.815 nan 8.270 nan 0.000 0.463 102 Y N 0.757 121.152 120.300 0.160 0.000 2.338 102 Y HA 0.439 4.989 4.550 -0.000 0.000 0.333 102 Y C -1.012 174.876 175.900 -0.021 0.000 0.968 102 Y CA -0.741 57.391 58.100 0.052 0.000 1.123 102 Y CB 2.024 40.468 38.460 -0.026 0.000 1.165 102 Y HN 0.756 nan 8.280 nan 0.000 0.452 103 N N 4.372 122.745 118.700 -0.545 0.000 2.314 103 N HA 0.408 5.148 4.740 -0.000 0.000 0.294 103 N C -1.942 173.192 175.510 -0.627 0.000 1.029 103 N CA -0.477 52.308 53.050 -0.440 0.000 0.845 103 N CB 0.815 38.897 38.487 -0.676 0.000 1.321 103 N HN 0.412 nan 8.380 nan 0.000 0.481 104 F N 3.860 123.758 119.950 -0.088 0.000 2.334 104 F HA 0.316 4.843 4.527 -0.000 0.000 0.365 104 F C -0.183 175.597 175.800 -0.032 0.000 1.124 104 F CA -0.833 57.147 58.000 -0.034 0.000 1.166 104 F CB 0.111 39.140 39.000 0.048 0.000 1.355 104 F HN 0.387 nan 8.300 nan 0.000 0.532 105 F N 4.144 124.037 119.950 -0.094 0.000 2.445 105 F HA 0.501 5.028 4.527 -0.000 0.000 0.359 105 F C 0.162 175.933 175.800 -0.047 0.000 1.101 105 F CA -0.325 57.608 58.000 -0.112 0.000 1.177 105 F CB 0.418 39.299 39.000 -0.199 0.000 1.110 105 F HN 0.370 nan 8.300 nan 0.000 0.522 106 S N 4.356 119.508 115.700 -0.914 0.000 2.540 106 S HA 0.977 5.447 4.470 -0.000 0.000 0.275 106 S C -0.631 173.251 174.600 -1.197 0.000 1.123 106 S CA -0.142 57.521 58.200 -0.895 0.000 0.907 106 S CB 1.562 64.647 63.200 -0.192 0.000 1.081 106 S HN 1.286 nan 8.310 nan 0.000 0.476 107 G N -0.108 107.890 108.800 -1.338 0.000 2.490 107 G HA2 0.901 4.861 3.960 -0.000 0.000 0.308 107 G HA3 0.901 4.861 3.960 -0.000 0.000 0.308 107 G C -0.172 173.888 174.900 -1.399 0.000 1.286 107 G CA 0.042 44.056 45.100 -1.809 0.000 0.825 107 G HN 2.150 nan 8.290 nan 0.000 0.479 108 G N -1.956 106.116 108.800 -1.213 0.000 2.320 108 G HA2 0.595 4.555 3.960 -0.000 0.000 0.274 108 G HA3 0.595 4.555 3.960 -0.000 0.000 0.274 108 G C -1.400 173.336 174.900 -0.273 0.000 1.324 108 G CA 0.290 45.029 45.100 -0.601 0.000 0.957 108 G HN 2.159 nan 8.290 nan 0.000 0.481 109 Y N -0.906 119.382 120.300 -0.020 0.000 2.512 109 Y HA 0.850 5.399 4.550 -0.000 0.000 0.348 109 Y C 0.369 176.426 175.900 0.261 0.000 0.990 109 Y CA -0.494 57.748 58.100 0.235 0.000 1.033 109 Y CB 1.645 40.313 38.460 0.346 0.000 1.259 109 Y HN 1.017 nan 8.280 nan 0.000 0.461 110 T N -1.358 113.435 114.554 0.397 0.000 2.923 110 T HA 0.429 4.778 4.350 -0.000 0.000 0.281 110 T C -1.035 173.897 174.700 0.387 0.000 0.995 110 T CA -0.620 61.629 62.100 0.249 0.000 0.985 110 T CB 1.672 70.655 68.868 0.191 0.000 1.114 110 T HN 0.785 nan 8.240 nan 0.000 0.548 111 D N 0.733 121.310 120.400 0.295 0.000 2.434 111 D HA 0.405 5.044 4.640 -0.000 0.000 0.275 111 D C -2.001 174.463 176.300 0.273 0.000 1.172 111 D CA -2.229 52.018 54.000 0.412 0.000 0.916 111 D CB 1.178 42.167 40.800 0.316 0.000 1.041 111 D HN 0.200 nan 8.370 nan 0.000 0.501 112 P HA 0.087 nan 4.420 nan 0.000 0.242 112 P C -0.623 176.749 177.300 0.119 0.000 1.197 112 P CA 0.266 63.452 63.100 0.144 0.000 0.765 112 P CB 0.096 31.869 31.700 0.123 0.000 0.936 113 E N -1.185 119.108 120.200 0.155 0.000 8.471 113 E HA -0.145 4.204 4.350 -0.000 0.000 0.493 113 E C -0.921 175.717 176.600 0.063 0.000 1.181 113 E CA 0.187 56.658 56.400 0.118 0.000 2.199 113 E CB -1.309 28.443 29.700 0.087 0.000 0.985 113 E HN 0.141 nan 8.360 nan 0.000 0.262 114 D N 1.237 121.660 120.400 0.037 0.000 2.253 114 D HA 0.644 5.284 4.640 -0.000 0.000 0.249 114 D C 0.424 176.779 176.300 0.093 0.000 1.049 114 D CA 0.798 54.834 54.000 0.060 0.000 0.929 114 D CB 0.441 41.261 40.800 0.034 0.000 1.176 114 D HN 0.742 nan 8.370 nan 0.000 0.437 115 N N 1.875 120.659 118.700 0.141 0.000 3.247 115 N HA -0.133 4.606 4.740 -0.000 0.000 0.220 115 N C -1.796 173.855 175.510 0.234 0.000 1.027 115 N CA -0.096 53.044 53.050 0.150 0.000 0.997 115 N CB -1.789 36.751 38.487 0.089 0.000 1.074 115 N HN 0.306 nan 8.380 nan 0.000 0.523 116 L N 1.627 123.013 121.223 0.272 0.000 2.442 116 L HA 0.622 4.962 4.340 -0.000 0.000 0.261 116 L C 1.480 178.440 176.870 0.150 0.000 1.000 116 L CA 0.879 55.869 54.840 0.249 0.000 0.882 116 L CB 0.641 42.874 42.059 0.291 0.000 1.207 116 L HN 0.582 nan 8.230 nan 0.000 0.443 117 T N 2.530 117.151 114.554 0.113 0.000 2.103 117 T HA -0.315 4.035 4.350 -0.000 0.000 0.093 117 T C 0.472 175.228 174.700 0.092 0.000 1.786 117 T CA 2.009 64.159 62.100 0.083 0.000 0.758 117 T CB -1.161 67.743 68.868 0.060 0.000 0.800 117 T HN 0.401 nan 8.240 nan 0.000 0.397 118 I N 2.108 122.725 120.570 0.079 0.000 2.775 118 I HA 0.730 4.900 4.170 -0.000 0.000 0.295 118 I C -0.198 175.956 176.117 0.061 0.000 1.287 118 I CA -0.647 60.706 61.300 0.089 0.000 1.029 118 I CB 2.573 40.620 38.000 0.078 0.000 1.282 118 I HN 1.192 nan 8.210 nan 0.000 0.426 119 K N 3.385 123.819 120.400 0.058 0.000 4.234 119 K HA 0.904 5.224 4.320 -0.000 0.000 0.555 119 K C -1.731 174.861 176.600 -0.014 0.000 0.929 119 K CA -1.218 55.079 56.287 0.016 0.000 0.851 119 K CB 0.770 33.269 32.500 -0.001 0.000 1.633 119 K HN 0.724 nan 8.250 nan 0.000 0.709 120 A N 0.354 123.132 122.820 -0.069 0.000 2.549 120 A HA 0.667 4.987 4.320 -0.000 0.000 0.297 120 A C -1.953 175.497 177.584 -0.223 0.000 1.061 120 A CA -0.402 51.560 52.037 -0.124 0.000 0.690 120 A CB 2.232 21.212 19.000 -0.034 0.000 1.287 120 A HN 0.460 nan 8.150 nan 0.000 0.402 121 Q N 0.492 120.049 119.800 -0.405 0.000 2.290 121 Q HA 0.639 4.979 4.340 -0.000 0.000 0.269 121 Q C -1.150 174.673 176.000 -0.294 0.000 1.016 121 Q CA 0.076 55.618 55.803 -0.434 0.000 0.754 121 Q CB 1.974 30.212 28.738 -0.832 0.000 1.247 121 Q HN 0.719 nan 8.270 nan 0.000 0.451 122 T N 4.352 118.820 114.554 -0.144 0.000 2.829 122 T HA 0.662 5.012 4.350 -0.000 0.000 0.280 122 T C -0.332 174.295 174.700 -0.122 0.000 0.999 122 T CA -0.491 61.549 62.100 -0.099 0.000 0.983 122 T CB 0.556 69.464 68.868 0.068 0.000 0.968 122 T HN 0.477 nan 8.240 nan 0.000 0.446 123 I N 1.588 122.045 120.570 -0.188 0.000 2.493 123 I HA 0.644 4.814 4.170 -0.000 0.000 0.298 123 I C 0.002 176.103 176.117 -0.027 0.000 0.998 123 I CA -0.798 60.458 61.300 -0.072 0.000 1.137 123 I CB 2.021 39.974 38.000 -0.078 0.000 1.310 123 I HN 0.466 nan 8.210 nan 0.000 0.445 124 S N 2.693 118.477 115.700 0.140 0.000 2.541 124 S HA 0.588 5.057 4.470 -0.000 0.000 0.280 124 S C -0.917 173.839 174.600 0.259 0.000 1.112 124 S CA -0.540 57.755 58.200 0.158 0.000 0.925 124 S CB 2.159 65.419 63.200 0.099 0.000 1.067 124 S HN 0.636 nan 8.310 nan 0.000 0.479 125 S N 2.246 118.103 115.700 0.262 0.000 2.614 125 S HA 0.499 4.969 4.470 -0.000 0.000 0.275 125 S C -1.658 172.889 174.600 -0.087 0.000 1.161 125 S CA -0.754 57.437 58.200 -0.015 0.000 0.969 125 S CB 0.424 63.472 63.200 -0.253 0.000 1.059 125 S HN 0.641 nan 8.310 nan 0.000 0.482 126 N N 3.541 122.132 118.700 -0.183 0.000 2.419 126 N HA 0.444 5.183 4.740 -0.000 0.000 0.277 126 N C -0.857 174.324 175.510 -0.549 0.000 1.006 126 N CA -0.369 52.431 53.050 -0.416 0.000 0.923 126 N CB 1.361 39.684 38.487 -0.273 0.000 1.140 126 N HN 0.625 nan 8.380 nan 0.000 0.488 127 Q N 0.812 120.140 119.800 -0.787 0.000 2.372 127 Q HA 0.449 4.789 4.340 -0.000 0.000 0.273 127 Q C -0.924 174.787 176.000 -0.482 0.000 1.078 127 Q CA -0.954 54.540 55.803 -0.515 0.000 0.806 127 Q CB 2.900 31.410 28.738 -0.381 0.000 1.332 127 Q HN 0.402 nan 8.270 nan 0.000 0.435 128 L N 0.818 121.985 121.223 -0.093 0.000 2.375 128 L HA 0.806 5.146 4.340 -0.000 0.000 0.271 128 L C -0.222 176.824 176.870 0.294 0.000 1.107 128 L CA 0.421 55.359 54.840 0.162 0.000 0.806 128 L CB 1.243 43.434 42.059 0.220 0.000 1.146 128 L HN 0.716 nan 8.230 nan 0.000 0.447 129 G N 3.520 112.412 108.800 0.153 0.000 2.684 129 G HA2 0.592 4.552 3.960 -0.000 0.000 0.290 129 G HA3 0.592 4.552 3.960 -0.000 0.000 0.290 129 G C -2.404 172.419 174.900 -0.128 0.000 1.425 129 G CA -0.581 44.373 45.100 -0.244 0.000 0.822 129 G HN 0.591 nan 8.290 nan 0.000 0.482 130 L N -0.193 120.881 121.223 -0.248 0.000 2.388 130 L HA 0.959 5.299 4.340 -0.000 0.000 0.264 130 L C 0.289 177.111 176.870 -0.079 0.000 0.998 130 L CA -0.144 54.669 54.840 -0.044 0.000 0.817 130 L CB 2.030 44.102 42.059 0.021 0.000 1.338 130 L HN 1.184 nan 8.230 nan 0.000 0.414 131 G N 2.677 111.521 108.800 0.073 0.000 2.646 131 G HA2 0.654 4.614 3.960 -0.000 0.000 0.291 131 G HA3 0.654 4.614 3.960 -0.000 0.000 0.291 131 G C -2.239 172.784 174.900 0.204 0.000 1.445 131 G CA -0.468 44.701 45.100 0.114 0.000 0.814 131 G HN 0.703 nan 8.290 nan 0.000 0.495 132 L N -1.566 119.736 121.223 0.130 0.000 2.403 132 L HA 1.097 5.437 4.340 -0.000 0.000 0.253 132 L C 0.320 177.021 176.870 -0.282 0.000 1.045 132 L CA -0.752 54.076 54.840 -0.021 0.000 0.845 132 L CB 1.425 43.504 42.059 0.034 0.000 1.447 132 L HN 1.664 nan 8.230 nan 0.000 0.411 133 G N -0.917 107.415 108.800 -0.780 0.000 2.342 133 G HA2 0.615 4.575 3.960 -0.000 0.000 0.297 133 G HA3 0.615 4.575 3.960 -0.000 0.000 0.297 133 G C -1.827 172.579 174.900 -0.824 0.000 1.313 133 G CA -0.035 44.619 45.100 -0.743 0.000 0.830 133 G HN 1.648 nan 8.290 nan 0.000 0.506 134 V N -2.163 117.585 119.914 -0.278 0.000 2.735 134 V HA 0.940 5.060 4.120 -0.000 0.000 0.310 134 V C -0.405 175.806 176.094 0.194 0.000 1.061 134 V CA -1.101 61.164 62.300 -0.057 0.000 0.913 134 V CB 1.777 33.575 31.823 -0.043 0.000 1.005 134 V HN 1.101 nan 8.190 nan 0.000 0.428 135 R N 3.343 123.988 120.500 0.241 0.000 2.494 135 R HA 0.863 5.203 4.340 -0.000 0.000 0.305 135 R C -0.690 175.674 176.300 0.107 0.000 0.959 135 R CA -0.118 56.100 56.100 0.196 0.000 0.864 135 R CB 1.861 32.260 30.300 0.164 0.000 1.159 135 R HN 1.247 nan 8.270 nan 0.000 0.446 136 A N 3.102 125.979 122.820 0.095 0.000 2.330 136 A HA 0.765 5.084 4.320 -0.000 0.000 0.313 136 A C -1.142 176.498 177.584 0.093 0.000 1.124 136 A CA -0.593 51.494 52.037 0.085 0.000 0.774 136 A CB 1.596 20.645 19.000 0.082 0.000 1.198 136 A HN 0.821 nan 8.150 nan 0.000 0.465 137 A N 1.793 124.667 122.820 0.091 0.000 2.342 137 A HA 0.727 5.047 4.320 -0.000 0.000 0.323 137 A C -1.315 176.356 177.584 0.145 0.000 1.125 137 A CA -0.416 51.680 52.037 0.099 0.000 0.785 137 A CB 0.770 19.801 19.000 0.051 0.000 1.221 137 A HN 1.309 nan 8.150 nan 0.000 0.463 138 Y N 3.224 123.538 120.300 0.022 0.000 2.373 138 Y HA 0.567 5.116 4.550 -0.000 0.000 0.336 138 Y C -2.884 173.028 175.900 0.020 0.000 0.979 138 Y CA -2.095 56.016 58.100 0.019 0.000 1.080 138 Y CB 2.495 40.969 38.460 0.023 0.000 1.190 138 Y HN 0.492 nan 8.280 nan 0.000 0.446 139 P HA 0.210 nan 4.420 nan 0.000 0.279 139 P C -0.677 176.582 177.300 -0.069 0.000 1.239 139 P CA -0.049 62.952 63.100 -0.166 0.000 0.789 139 P CB 1.806 33.372 31.700 -0.224 0.000 0.933 140 L N 2.201 123.448 121.223 0.040 0.000 2.678 140 L HA 0.447 4.787 4.340 -0.000 0.000 0.187 140 L C 0.315 177.229 176.870 0.073 0.000 1.073 140 L CA 1.264 56.172 54.840 0.114 0.000 0.883 140 L CB 0.029 42.174 42.059 0.144 0.000 1.501 140 L HN 0.313 nan 8.230 nan 0.000 0.488 141 M N -0.837 118.799 119.600 0.060 0.000 2.745 141 M HA 0.474 4.954 4.480 -0.000 0.000 0.290 141 M C -2.361 173.957 176.300 0.031 0.000 1.262 141 M CA -1.660 53.670 55.300 0.050 0.000 0.795 141 M CB 1.725 34.366 32.600 0.068 0.000 1.758 141 M HN -0.251 nan 8.290 nan 0.000 0.461 142 P HA 0.082 nan 4.420 nan 0.000 0.264 142 P C -0.641 176.654 177.300 -0.008 0.000 1.193 142 P CA 0.663 63.764 63.100 0.002 0.000 0.763 142 P CB 0.165 31.871 31.700 0.010 0.000 0.810 143 N N -0.493 118.166 118.700 -0.068 0.000 2.828 143 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 143 N C -0.602 174.839 175.510 -0.115 0.000 1.044 143 N CA 0.590 53.532 53.050 -0.179 0.000 0.851 143 N CB -0.824 37.461 38.487 -0.337 0.000 1.136 143 N HN 0.264 nan 8.380 nan 0.000 0.572 144 L N 1.115 122.348 121.223 0.017 0.000 2.404 144 L HA 0.457 4.797 4.340 -0.000 0.000 0.272 144 L C -0.224 176.690 176.870 0.074 0.000 0.980 144 L CA -0.382 54.519 54.840 0.102 0.000 0.836 144 L CB 1.823 43.981 42.059 0.165 0.000 1.238 144 L HN 0.146 nan 8.230 nan 0.000 0.408 145 S N 3.819 119.566 115.700 0.078 0.000 2.600 145 S HA 0.782 5.252 4.470 -0.000 0.000 0.300 145 S C -0.831 173.838 174.600 0.115 0.000 1.087 145 S CA -0.880 57.371 58.200 0.086 0.000 0.965 145 S CB 1.976 65.204 63.200 0.047 0.000 1.089 145 S HN 0.557 nan 8.310 nan 0.000 0.496 146 L N 2.191 123.501 121.223 0.146 0.000 2.275 146 L HA 0.628 4.968 4.340 -0.000 0.000 0.288 146 L C -1.012 175.931 176.870 0.122 0.000 1.046 146 L CA -0.211 54.709 54.840 0.133 0.000 0.805 146 L CB 1.126 43.272 42.059 0.145 0.000 1.193 146 L HN 0.671 nan 8.230 nan 0.000 0.426 147 V N 3.685 123.658 119.914 0.098 0.000 2.581 147 V HA 0.875 4.995 4.120 -0.000 0.000 0.303 147 V C 0.376 176.522 176.094 0.086 0.000 1.041 147 V CA -0.502 61.852 62.300 0.089 0.000 0.907 147 V CB 1.533 33.401 31.823 0.075 0.000 0.994 147 V HN 0.858 nan 8.190 nan 0.000 0.442 148 G N 1.258 110.111 108.800 0.089 0.000 2.617 148 G HA2 0.637 4.596 3.960 -0.000 0.000 0.306 148 G HA3 0.637 4.596 3.960 -0.000 0.000 0.306 148 G C -2.007 172.958 174.900 0.108 0.000 1.360 148 G CA -0.278 44.876 45.100 0.091 0.000 0.983 148 G HN 0.618 nan 8.290 nan 0.000 0.496 149 D N 0.778 121.252 120.400 0.124 0.000 2.936 149 D HA 0.489 5.129 4.640 -0.000 0.000 0.238 149 D C -1.472 174.933 176.300 0.174 0.000 1.248 149 D CA -0.444 53.655 54.000 0.164 0.000 0.903 149 D CB 2.053 42.946 40.800 0.155 0.000 1.544 149 D HN 0.337 nan 8.370 nan 0.000 0.543 150 L N 3.542 124.870 121.223 0.176 0.000 2.376 150 L HA 0.938 5.278 4.340 -0.000 0.000 0.275 150 L C -0.461 176.491 176.870 0.135 0.000 0.987 150 L CA 0.066 54.992 54.840 0.145 0.000 0.828 150 L CB 1.626 43.739 42.059 0.090 0.000 1.249 150 L HN 0.502 nan 8.230 nan 0.000 0.409 151 G N 2.704 111.608 108.800 0.173 0.000 2.687 151 G HA2 0.610 4.570 3.960 -0.000 0.000 0.291 151 G HA3 0.610 4.570 3.960 -0.000 0.000 0.291 151 G C -2.175 172.827 174.900 0.171 0.000 1.420 151 G CA -0.404 44.776 45.100 0.133 0.000 0.796 151 G HN 0.645 nan 8.290 nan 0.000 0.485 152 V N 0.341 120.350 119.914 0.158 0.000 2.638 152 V HA 0.674 4.793 4.120 -0.000 0.000 0.306 152 V C -1.585 174.633 176.094 0.206 0.000 1.052 152 V CA -0.790 61.634 62.300 0.206 0.000 0.885 152 V CB 1.975 33.926 31.823 0.214 0.000 0.999 152 V HN 0.716 nan 8.190 nan 0.000 0.424 153 D N 4.183 124.684 120.400 0.170 0.000 2.340 153 D HA 0.412 5.051 4.640 -0.000 0.000 0.240 153 D C -1.513 174.692 176.300 -0.158 0.000 1.001 153 D CA 0.078 54.068 54.000 -0.016 0.000 0.888 153 D CB 2.099 42.838 40.800 -0.101 0.000 1.310 153 D HN 0.580 nan 8.370 nan 0.000 0.474 154 Y N 1.022 120.957 120.300 -0.608 0.000 2.376 154 Y HA 0.415 4.964 4.550 -0.000 0.000 0.340 154 Y C -1.547 173.760 175.900 -0.989 0.000 0.965 154 Y CA -0.759 56.763 58.100 -0.963 0.000 1.078 154 Y CB 0.856 38.549 38.460 -1.279 0.000 1.193 154 Y HN 0.251 nan 8.280 nan 0.000 0.452 155 Y N 5.669 125.112 120.300 -1.429 0.000 2.364 155 Y HA 0.446 4.996 4.550 -0.000 0.000 0.340 155 Y C -0.879 174.307 175.900 -1.191 0.000 0.975 155 Y CA -0.935 56.555 58.100 -1.017 0.000 1.089 155 Y CB 0.914 39.016 38.460 -0.597 0.000 1.192 155 Y HN 0.460 nan 8.280 nan 0.000 0.454 156 F N 1.232 120.978 119.950 -0.341 0.000 2.418 156 F HA 0.237 4.764 4.527 -0.000 0.000 0.341 156 F C 0.656 176.334 175.800 -0.203 0.000 1.120 156 F CA -0.651 57.224 58.000 -0.208 0.000 1.232 156 F CB 0.497 39.453 39.000 -0.072 0.000 1.175 156 F HN 0.364 nan 8.300 nan 0.000 0.569 157 Q N 1.241 121.066 119.800 0.040 0.000 2.361 157 Q HA 0.482 4.822 4.340 -0.000 0.000 0.276 157 Q C -0.308 175.639 176.000 -0.089 0.000 1.022 157 Q CA -0.081 55.706 55.803 -0.026 0.000 0.898 157 Q CB 0.923 29.718 28.738 0.095 0.000 1.246 157 Q HN 0.796 nan 8.270 nan 0.000 0.410 158 A N 1.483 124.174 122.820 -0.214 0.000 2.483 158 A HA 0.500 4.820 4.320 -0.000 0.000 0.286 158 A C -0.860 176.553 177.584 -0.285 0.000 1.207 158 A CA -0.764 51.129 52.037 -0.240 0.000 0.764 158 A CB 0.779 19.626 19.000 -0.255 0.000 1.341 158 A HN 0.847 nan 8.150 nan 0.000 0.428 159 c N -0.070 118.417 118.600 -0.187 0.000 2.641 159 c HA 0.322 4.892 4.570 -0.000 0.000 0.412 159 c C -0.371 173.607 174.090 -0.186 0.000 1.312 159 c CA 0.790 57.070 56.329 -0.082 0.000 1.838 159 c CB -1.605 40.891 42.510 -0.023 0.000 2.682 159 c HN 0.428 nan 8.230 nan 0.000 0.627 160 F N 1.297 121.311 119.950 0.108 0.000 2.444 160 F HA 0.371 4.898 4.527 -0.000 0.000 0.342 160 F C 0.717 176.539 175.800 0.038 0.000 1.121 160 F CA -0.150 57.879 58.000 0.048 0.000 0.997 160 F CB 1.382 40.380 39.000 -0.002 0.000 1.130 160 F HN 0.418 nan 8.300 nan 0.000 0.454 161 T N 4.406 119.086 114.554 0.211 0.000 2.779 161 T HA 0.361 4.711 4.350 -0.000 0.000 0.280 161 T C -0.296 174.458 174.700 0.090 0.000 0.987 161 T CA -0.689 61.487 62.100 0.126 0.000 0.966 161 T CB 0.939 69.862 68.868 0.092 0.000 0.933 161 T HN 0.381 nan 8.240 nan 0.000 0.442 162 R N 3.044 123.576 120.500 0.053 0.000 2.338 162 R HA 0.560 4.899 4.340 -0.000 0.000 0.317 162 R C -1.349 174.953 176.300 0.003 0.000 0.968 162 R CA -0.447 55.657 56.100 0.006 0.000 0.849 162 R CB 1.083 31.372 30.300 -0.019 0.000 1.128 162 R HN 0.402 nan 8.270 nan 0.000 0.448 163 V N 4.489 124.398 119.914 -0.008 0.000 2.357 163 V HA 0.237 4.357 4.120 -0.000 0.000 0.284 163 V C 0.182 176.256 176.094 -0.034 0.000 1.018 163 V CA -0.614 61.682 62.300 -0.008 0.000 0.841 163 V CB 1.440 33.269 31.823 0.010 0.000 0.991 163 V HN 0.716 nan 8.190 nan 0.000 0.437 164 E N 4.062 124.242 120.200 -0.033 0.000 2.242 164 E HA 0.482 4.832 4.350 -0.000 0.000 0.275 164 E C -0.773 175.806 176.600 -0.034 0.000 1.002 164 E CA -0.491 55.880 56.400 -0.049 0.000 0.841 164 E CB 1.601 31.280 29.700 -0.036 0.000 1.109 164 E HN 0.770 nan 8.360 nan 0.000 0.394 165 E N 2.635 122.809 120.200 -0.043 0.000 2.266 165 E HA 0.211 4.561 4.350 -0.000 0.000 0.268 165 E C -1.340 175.251 176.600 -0.016 0.000 0.879 165 E CA -0.868 55.517 56.400 -0.025 0.000 0.762 165 E CB 1.366 31.051 29.700 -0.024 0.000 1.199 165 E HN 0.432 nan 8.360 nan 0.000 0.422 166 D N 1.970 122.367 120.400 -0.005 0.000 2.312 166 D HA 0.067 4.706 4.640 -0.000 0.000 0.248 166 D C 0.552 176.857 176.300 0.009 0.000 1.086 166 D CA -0.270 53.733 54.000 0.005 0.000 0.948 166 D CB 1.025 41.830 40.800 0.007 0.000 1.162 166 D HN 0.409 nan 8.370 nan 0.000 0.446 167 D N -0.110 120.300 120.400 0.017 0.000 2.133 167 D HA -0.143 4.497 4.640 -0.000 0.000 0.192 167 D C 1.529 177.838 176.300 0.014 0.000 1.001 167 D CA 1.231 55.243 54.000 0.020 0.000 0.844 167 D CB 0.000 40.816 40.800 0.027 0.000 0.944 167 D HN 0.153 nan 8.370 nan 0.000 0.447 168 S N -1.233 114.474 115.700 0.012 0.000 2.507 168 S HA 0.081 4.550 4.470 -0.000 0.000 0.235 168 S C 1.556 176.159 174.600 0.005 0.000 0.988 168 S CA 0.973 59.179 58.200 0.009 0.000 0.944 168 S CB 0.297 63.502 63.200 0.009 0.000 0.762 168 S HN 0.538 nan 8.310 nan 0.000 0.526 169 G N 1.509 110.312 108.800 0.004 0.000 2.176 169 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.232 169 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.232 169 G C -0.228 174.671 174.900 -0.001 0.000 0.986 169 G CA -0.456 44.644 45.100 -0.000 0.000 0.643 169 G HN 0.457 nan 8.290 nan 0.000 0.522 170 N N 1.281 119.981 118.700 0.001 0.000 2.468 170 N HA 0.292 5.032 4.740 -0.000 0.000 0.265 170 N C 0.216 175.725 175.510 -0.001 0.000 1.199 170 N CA 0.566 53.616 53.050 0.001 0.000 0.928 170 N CB 0.817 39.306 38.487 0.003 0.000 1.059 170 N HN 0.461 nan 8.380 nan 0.000 0.467 171 K N 0.595 120.994 120.400 -0.001 0.000 2.130 171 K HA 0.370 4.690 4.320 -0.000 0.000 0.268 171 K C 0.053 176.654 176.600 0.002 0.000 0.983 171 K CA -0.607 55.679 56.287 -0.001 0.000 0.893 171 K CB 1.124 33.624 32.500 0.000 0.000 1.066 171 K HN 0.637 nan 8.250 nan 0.000 0.450 172 S N 1.535 117.236 115.700 0.001 0.000 2.599 172 S HA 0.359 4.829 4.470 -0.000 0.000 0.287 172 S C -1.249 173.354 174.600 0.006 0.000 1.105 172 S CA -0.885 57.318 58.200 0.004 0.000 0.899 172 S CB 1.955 65.157 63.200 0.005 0.000 1.100 172 S HN 0.624 nan 8.310 nan 0.000 0.482 173 Q N 1.134 120.941 119.800 0.011 0.000 2.347 173 Q HA 0.682 5.022 4.340 -0.000 0.000 0.271 173 Q C -1.338 174.675 176.000 0.021 0.000 1.064 173 Q CA -0.596 55.217 55.803 0.017 0.000 0.800 173 Q CB 1.984 30.735 28.738 0.022 0.000 1.304 173 Q HN 0.988 nan 8.270 nan 0.000 0.438 174 S N 1.346 117.061 115.700 0.026 0.000 2.661 174 S HA 0.912 5.382 4.470 -0.000 0.000 0.285 174 S C -0.893 173.737 174.600 0.050 0.000 1.138 174 S CA -0.508 57.712 58.200 0.033 0.000 0.855 174 S CB 1.730 64.946 63.200 0.027 0.000 1.136 174 S HN 0.799 nan 8.310 nan 0.000 0.484 175 S N -0.886 114.851 115.700 0.063 0.000 2.625 175 S HA 0.843 5.313 4.470 -0.000 0.000 0.271 175 S C -1.426 173.244 174.600 0.116 0.000 1.161 175 S CA -0.748 57.510 58.200 0.097 0.000 0.820 175 S CB 1.277 64.530 63.200 0.088 0.000 1.137 175 S HN 1.778 nan 8.310 nan 0.000 0.470 176 V N 0.028 120.052 119.914 0.184 0.000 2.888 176 V HA 0.751 4.871 4.120 -0.000 0.000 0.309 176 V C -1.271 175.002 176.094 0.298 0.000 1.114 176 V CA -0.405 62.032 62.300 0.229 0.000 0.940 176 V CB 1.204 33.178 31.823 0.251 0.000 1.021 176 V HN 1.367 nan 8.190 nan 0.000 0.426 177 c N 6.202 124.901 118.600 0.165 0.000 2.779 177 c HA 0.696 5.265 4.570 -0.000 0.000 0.314 177 c C -2.682 171.131 174.090 -0.463 0.000 1.231 177 c CA -1.265 55.028 56.329 -0.060 0.000 1.652 177 c CB 2.235 44.700 42.510 -0.076 0.000 2.198 177 c HN 0.775 nan 8.230 nan 0.000 0.483 178 P HA 0.242 nan 4.420 nan 0.000 0.276 178 P C -0.334 176.737 177.300 -0.382 0.000 1.230 178 P CA 0.587 63.089 63.100 -0.997 0.000 0.776 178 P CB 0.496 31.736 31.700 -0.767 0.000 0.888 179 G N 2.887 111.555 108.800 -0.221 0.000 3.428 179 G HA2 0.174 4.134 3.960 -0.000 0.000 0.344 179 G HA3 0.174 4.134 3.960 -0.000 0.000 0.344 179 G C -0.268 174.614 174.900 -0.030 0.000 1.256 179 G CA -0.297 44.719 45.100 -0.141 0.000 1.209 179 G HN 0.274 nan 8.290 nan 0.000 0.470 180 D N 0.552 120.948 120.400 -0.006 0.000 2.369 180 D HA 0.051 4.691 4.640 -0.000 0.000 0.241 180 D C 1.748 178.112 176.300 0.106 0.000 1.271 180 D CA -0.043 53.992 54.000 0.058 0.000 0.942 180 D CB 1.138 41.991 40.800 0.088 0.000 1.129 180 D HN 0.251 nan 8.370 nan 0.000 0.476 181 S N -0.360 115.391 115.700 0.086 0.000 2.348 181 S HA -0.089 4.380 4.470 -0.000 0.000 0.221 181 S C 1.733 176.393 174.600 0.099 0.000 1.033 181 S CA 1.494 59.741 58.200 0.078 0.000 1.010 181 S CB -0.489 62.743 63.200 0.055 0.000 0.891 181 S HN 0.552 nan 8.310 nan 0.000 0.442 182 G N -0.751 108.110 108.800 0.101 0.000 3.210 182 G HA2 0.090 4.050 3.960 -0.000 0.000 0.220 182 G HA3 0.090 4.050 3.960 -0.000 0.000 0.220 182 G C 0.776 175.729 174.900 0.088 0.000 1.200 182 G CA 0.109 45.256 45.100 0.079 0.000 0.834 182 G HN 0.609 nan 8.290 nan 0.000 0.524 183 Y N 0.894 121.219 120.300 0.042 0.000 2.184 183 Y HA -0.032 4.518 4.550 -0.000 0.000 0.290 183 Y C 2.580 178.514 175.900 0.057 0.000 1.129 183 Y CA 1.726 59.866 58.100 0.066 0.000 1.144 183 Y CB 0.182 38.692 38.460 0.084 0.000 0.995 183 Y HN 0.320 nan 8.280 nan 0.000 0.513 184 E N -0.131 120.135 120.200 0.111 0.000 2.209 184 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 184 E C 1.494 178.063 176.600 -0.052 0.000 0.993 184 E CA 1.314 57.738 56.400 0.039 0.000 0.819 184 E CB -0.084 29.681 29.700 0.108 0.000 0.745 184 E HN 0.620 nan 8.360 nan 0.000 0.477 185 D N 0.086 120.456 120.400 -0.051 0.000 2.120 185 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 185 D C 2.159 178.335 176.300 -0.206 0.000 0.972 185 D CA 0.580 54.551 54.000 -0.048 0.000 0.837 185 D CB -0.104 40.709 40.800 0.022 0.000 0.989 185 D HN 0.003 nan 8.370 nan 0.000 0.469 186 V N 1.888 121.627 119.914 -0.290 0.000 2.324 186 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 186 V C 2.218 177.909 176.094 -0.671 0.000 1.060 186 V CA 1.606 63.614 62.300 -0.486 0.000 1.042 186 V CB -0.549 30.945 31.823 -0.550 0.000 0.650 186 V HN 0.138 nan 8.190 nan 0.000 0.450 187 N N -0.017 118.329 118.700 -0.590 0.000 2.244 187 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 187 N C 1.806 177.165 175.510 -0.253 0.000 1.016 187 N CA 1.307 54.107 53.050 -0.417 0.000 0.866 187 N CB -0.138 38.171 38.487 -0.297 0.000 0.980 187 N HN 0.441 nan 8.380 nan 0.000 0.430 188 K N -1.036 119.245 120.400 -0.198 0.000 2.057 188 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 188 K C 1.678 178.172 176.600 -0.176 0.000 1.050 188 K CA 0.806 57.039 56.287 -0.089 0.000 0.935 188 K CB -0.235 32.303 32.500 0.063 0.000 0.715 188 K HN 0.138 nan 8.250 nan 0.000 0.439 189 F N 2.102 121.616 119.950 -0.726 0.000 2.098 189 F HA -0.048 4.479 4.527 -0.000 0.000 0.294 189 F C 0.745 176.230 175.800 -0.525 0.000 1.107 189 F CA 0.444 57.908 58.000 -0.893 0.000 1.234 189 F CB -0.300 37.968 39.000 -1.220 0.000 1.002 189 F HN -0.365 nan 8.300 nan 0.000 0.472 190 V N 1.629 121.170 119.914 -0.623 0.000 2.614 190 V HA 0.138 4.258 4.120 -0.000 0.000 0.291 190 V C 0.559 176.398 176.094 -0.425 0.000 1.049 190 V CA 0.318 62.223 62.300 -0.659 0.000 1.038 190 V CB 0.687 32.031 31.823 -0.799 0.000 0.980 190 V HN 0.419 nan 8.190 nan 0.000 0.481 191 T N 1.973 116.314 114.554 -0.355 0.000 3.383 191 T HA 0.296 4.646 4.350 -0.000 0.000 0.324 191 T C 0.007 174.431 174.700 -0.460 0.000 1.822 191 T CA -0.760 61.175 62.100 -0.276 0.000 1.424 191 T CB 0.164 68.950 68.868 -0.137 0.000 1.093 191 T HN 0.729 nan 8.240 nan 0.000 0.748 192 Q N 1.070 120.431 119.800 -0.731 0.000 2.237 192 Q HA 0.463 4.803 4.340 -0.000 0.000 0.219 192 Q C -2.839 172.799 176.000 -0.603 0.000 0.999 192 Q CA -2.108 52.961 55.803 -1.223 0.000 0.959 192 Q CB -0.097 27.841 28.738 -1.334 0.000 1.173 192 Q HN 0.159 nan 8.270 nan 0.000 0.527 193 P HA 0.109 nan 4.420 nan 0.000 0.268 193 P C -0.418 176.684 177.300 -0.331 0.000 1.204 193 P CA 0.264 63.121 63.100 -0.405 0.000 0.768 193 P CB 0.940 32.273 31.700 -0.612 0.000 0.842 194 E N 1.993 122.047 120.200 -0.244 0.000 3.045 194 E HA 0.150 4.500 4.350 -0.000 0.000 0.219 194 E C -0.627 175.712 176.600 -0.435 0.000 1.168 194 E CA -0.276 55.904 56.400 -0.367 0.000 1.067 194 E CB 0.090 29.686 29.700 -0.173 0.000 2.714 194 E HN 0.268 nan 8.360 nan 0.000 0.562 195 W N 1.828 123.104 121.300 -0.041 0.000 2.322 195 W HA 0.434 5.093 4.660 -0.000 0.000 0.307 195 W C -0.808 175.689 176.519 -0.037 0.000 1.220 195 W CA -0.507 56.855 57.345 0.028 0.000 1.210 195 W CB 1.411 30.918 29.460 0.078 0.000 1.223 195 W HN -0.035 nan 8.180 nan 0.000 0.511 196 V N 5.261 125.263 119.914 0.147 0.000 2.604 196 V HA 0.413 4.532 4.120 -0.000 0.000 0.305 196 V C -0.655 175.477 176.094 0.064 0.000 1.043 196 V CA -1.260 61.018 62.300 -0.036 0.000 0.888 196 V CB 1.522 33.121 31.823 -0.374 0.000 0.995 196 V HN 0.344 nan 8.190 nan 0.000 0.429 197 L N 4.216 125.497 121.223 0.097 0.000 2.289 197 L HA 0.611 4.950 4.340 -0.000 0.000 0.285 197 L C -0.197 176.824 176.870 0.250 0.000 1.049 197 L CA 0.137 55.091 54.840 0.190 0.000 0.804 197 L CB 1.049 43.233 42.059 0.209 0.000 1.195 197 L HN 0.749 nan 8.230 nan 0.000 0.428 198 K N 5.767 126.338 120.400 0.285 0.000 2.413 198 K HA 0.523 4.843 4.320 -0.000 0.000 0.257 198 K C -2.128 174.648 176.600 0.293 0.000 0.946 198 K CA -0.698 55.810 56.287 0.368 0.000 0.823 198 K CB 1.483 34.257 32.500 0.456 0.000 1.109 198 K HN 0.674 nan 8.250 nan 0.000 0.427 199 L N 4.949 126.356 121.223 0.306 0.000 2.446 199 L HA 0.501 4.840 4.340 -0.000 0.000 0.268 199 L C -1.389 175.617 176.870 0.226 0.000 0.975 199 L CA -0.203 54.778 54.840 0.234 0.000 0.848 199 L CB 1.329 43.507 42.059 0.199 0.000 1.225 199 L HN 0.678 nan 8.230 nan 0.000 0.410 200 R N 4.955 125.564 120.500 0.181 0.000 2.725 200 R HA 0.733 5.073 4.340 -0.000 0.000 0.277 200 R C -1.600 174.777 176.300 0.128 0.000 0.987 200 R CA -0.938 55.258 56.100 0.160 0.000 0.901 200 R CB 2.373 32.757 30.300 0.140 0.000 1.207 200 R HN 0.487 nan 8.270 nan 0.000 0.463 201 L N 0.639 121.933 121.223 0.119 0.000 2.342 201 L HA 0.856 5.196 4.340 -0.000 0.000 0.271 201 L C 0.396 177.320 176.870 0.090 0.000 1.008 201 L CA -0.612 54.286 54.840 0.097 0.000 0.818 201 L CB 2.254 44.365 42.059 0.086 0.000 1.296 201 L HN 0.884 nan 8.230 nan 0.000 0.427 202 G N 0.805 109.654 108.800 0.082 0.000 2.554 202 G HA2 0.736 4.695 3.960 -0.000 0.000 0.306 202 G HA3 0.736 4.695 3.960 -0.000 0.000 0.306 202 G C -2.262 172.687 174.900 0.081 0.000 1.320 202 G CA -0.054 45.093 45.100 0.078 0.000 0.800 202 G HN 0.767 nan 8.290 nan 0.000 0.481 203 A N -1.230 121.641 122.820 0.084 0.000 2.414 203 A HA 0.981 5.301 4.320 -0.000 0.000 0.306 203 A C -0.143 177.509 177.584 0.114 0.000 1.054 203 A CA 0.164 52.260 52.037 0.099 0.000 0.724 203 A CB 1.547 20.607 19.000 0.100 0.000 1.267 203 A HN 2.274 nan 8.150 nan 0.000 0.418 204 A N 0.772 123.667 122.820 0.124 0.000 2.337 204 A HA 0.713 5.033 4.320 -0.000 0.000 0.329 204 A C -1.319 176.387 177.584 0.203 0.000 1.146 204 A CA -0.399 51.725 52.037 0.146 0.000 0.800 204 A CB 0.758 19.817 19.000 0.100 0.000 1.220 204 A HN 1.404 nan 8.150 nan 0.000 0.472 205 Y N 1.558 121.918 120.300 0.101 0.000 2.350 205 Y HA 0.566 5.116 4.550 -0.000 0.000 0.338 205 Y C 0.236 176.236 175.900 0.167 0.000 0.961 205 Y CA -0.579 57.590 58.100 0.114 0.000 1.100 205 Y CB 1.274 39.799 38.460 0.108 0.000 1.179 205 Y HN 0.781 nan 8.280 nan 0.000 0.454 206 R N 6.066 126.322 120.500 -0.406 0.000 2.340 206 R HA 0.407 4.747 4.340 -0.000 0.000 0.300 206 R C -1.218 174.923 176.300 -0.266 0.000 1.069 206 R CA -0.124 55.820 56.100 -0.260 0.000 0.984 206 R CB 0.364 30.522 30.300 -0.237 0.000 1.003 206 R HN 0.657 nan 8.270 nan 0.000 0.459 207 F N 0.000 119.917 119.950 -0.054 0.000 2.286 207 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 207 F CA 0.000 58.036 58.000 0.060 0.000 1.383 207 F CB 0.000 39.119 39.000 0.199 0.000 1.145 207 F HN 0.000 nan 8.300 nan 0.000 0.574