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 1au9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YcGSNVKVAV IDSGIDSSHP DLKVAGGASF DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPcASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPAK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSICSTLP GNKYGAKSGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.549 177.584 -0.058 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 2 Q N 0.879 120.649 119.800 -0.051 0.000 2.245 2 Q HA 0.729 5.070 4.340 0.002 0.000 0.256 2 Q C -0.648 175.315 176.000 -0.062 0.000 0.942 2 Q CA -0.331 55.429 55.803 -0.070 0.000 0.896 2 Q CB 1.330 30.040 28.738 -0.045 0.000 1.272 2 Q HN 0.751 nan 8.270 nan 0.000 0.442 3 S N 1.654 117.304 115.700 -0.083 0.000 2.578 3 S HA 0.524 4.995 4.470 0.002 0.000 0.301 3 S C -1.068 173.515 174.600 -0.029 0.000 1.091 3 S CA -0.695 57.475 58.200 -0.049 0.000 1.032 3 S CB 1.739 64.903 63.200 -0.059 0.000 1.064 3 S HN 0.502 nan 8.310 nan 0.000 0.508 4 V N 4.174 124.090 119.914 0.004 0.000 2.328 4 V HA 0.323 4.444 4.120 0.002 0.000 0.278 4 V C -2.280 173.837 176.094 0.038 0.000 1.021 4 V CA -1.934 60.380 62.300 0.023 0.000 0.838 4 V CB 0.689 32.538 31.823 0.043 0.000 0.999 4 V HN 0.679 nan 8.190 nan 0.000 0.447 5 P HA 0.016 nan 4.420 nan 0.000 0.265 5 P C 0.643 177.968 177.300 0.041 0.000 1.193 5 P CA -0.055 63.059 63.100 0.023 0.000 0.765 5 P CB 0.216 31.898 31.700 -0.029 0.000 0.823 6 Y N 2.037 122.378 120.300 0.067 0.000 2.132 6 Y HA -0.268 4.283 4.550 0.002 0.000 0.280 6 Y C 2.191 178.134 175.900 0.072 0.000 1.193 6 Y CA 1.909 60.044 58.100 0.058 0.000 1.157 6 Y CB -1.810 36.678 38.460 0.047 0.000 0.966 6 Y HN 0.378 nan 8.280 nan 0.000 0.511 7 G N 0.821 109.325 108.800 -0.493 0.000 2.442 7 G HA2 -0.221 3.740 3.960 0.002 0.000 0.219 7 G HA3 -0.221 3.740 3.960 0.002 0.000 0.219 7 G C 1.641 176.559 174.900 0.031 0.000 1.141 7 G CA 1.665 46.558 45.100 -0.345 0.000 0.763 7 G HN 0.435 nan 8.290 nan 0.000 0.554 8 V N 1.057 121.020 119.914 0.081 0.000 2.295 8 V HA -0.189 3.932 4.120 0.002 0.000 0.246 8 V C 3.100 179.227 176.094 0.056 0.000 1.049 8 V CA 2.290 64.644 62.300 0.090 0.000 1.024 8 V CB -0.579 31.281 31.823 0.061 0.000 0.648 8 V HN 0.368 nan 8.190 nan 0.000 0.447 9 S N -1.013 114.721 115.700 0.056 0.000 2.383 9 S HA -0.249 4.223 4.470 0.002 0.000 0.227 9 S C 1.988 176.620 174.600 0.054 0.000 1.026 9 S CA 1.507 59.737 58.200 0.049 0.000 0.981 9 S CB -0.295 62.948 63.200 0.072 0.000 0.818 9 S HN 0.659 nan 8.310 nan 0.000 0.472 10 Q N 0.834 120.682 119.800 0.080 0.000 2.170 10 Q HA -0.089 4.253 4.340 0.002 0.000 0.203 10 Q C 1.864 177.890 176.000 0.044 0.000 0.976 10 Q CA 1.344 57.196 55.803 0.081 0.000 0.858 10 Q CB -0.230 28.585 28.738 0.127 0.000 0.907 10 Q HN 0.798 nan 8.270 nan 0.000 0.433 11 I N -3.098 117.494 120.570 0.037 0.000 3.793 11 I HA 0.147 4.318 4.170 0.002 0.000 0.315 11 I C -0.246 175.882 176.117 0.018 0.000 1.275 11 I CA 0.082 61.402 61.300 0.032 0.000 1.214 11 I CB 0.175 38.206 38.000 0.053 0.000 1.018 11 I HN 0.009 nan 8.210 nan 0.000 0.439 12 K N 0.307 120.710 120.400 0.005 0.000 3.291 12 K HA -0.220 4.101 4.320 0.002 0.000 0.290 12 K C 1.255 177.813 176.600 -0.070 0.000 1.235 12 K CA 0.427 56.702 56.287 -0.020 0.000 0.848 12 K CB -1.939 30.558 32.500 -0.005 0.000 1.295 12 K HN 0.617 nan 8.250 nan 0.000 0.497 13 A N 0.555 123.311 122.820 -0.108 0.000 1.908 13 A HA -0.098 4.223 4.320 0.002 0.000 0.218 13 A C -0.588 176.657 177.584 -0.564 0.000 1.181 13 A CA 1.501 53.375 52.037 -0.272 0.000 0.627 13 A CB -0.732 18.149 19.000 -0.199 0.000 0.818 13 A HN 0.282 nan 8.150 nan 0.000 0.445 14 P HA -0.107 nan 4.420 nan 0.000 0.221 14 P C 1.606 178.818 177.300 -0.146 0.000 1.145 14 P CA 1.579 64.507 63.100 -0.287 0.000 0.795 14 P CB -0.039 31.624 31.700 -0.061 0.000 0.775 15 A N -0.540 122.214 122.820 -0.110 0.000 1.902 15 A HA -0.163 4.158 4.320 0.002 0.000 0.217 15 A C 2.113 179.697 177.584 -0.000 0.000 1.181 15 A CA 1.395 53.413 52.037 -0.032 0.000 0.623 15 A CB -1.536 17.454 19.000 -0.017 0.000 0.818 15 A HN 0.131 nan 8.150 nan 0.000 0.443 16 L N -1.581 119.625 121.223 -0.029 0.000 2.109 16 L HA -0.156 4.186 4.340 0.002 0.000 0.207 16 L C 2.481 179.459 176.870 0.181 0.000 1.086 16 L CA 1.413 56.313 54.840 0.100 0.000 0.760 16 L CB -0.943 41.161 42.059 0.075 0.000 0.910 16 L HN 0.552 nan 8.230 nan 0.000 0.437 17 H N -0.881 118.227 119.070 0.063 0.000 2.352 17 H HA -0.143 4.414 4.556 0.002 0.000 0.299 17 H C 2.544 177.871 175.328 -0.002 0.000 1.097 17 H CA 1.128 57.193 56.048 0.028 0.000 1.311 17 H CB 0.083 29.855 29.762 0.016 0.000 1.377 17 H HN 0.228 nan 8.280 nan 0.000 0.504 18 S N 0.581 116.355 115.700 0.123 0.000 2.399 18 S HA -0.173 4.298 4.470 0.002 0.000 0.231 18 S C 1.896 176.500 174.600 0.007 0.000 1.022 18 S CA 1.190 59.420 58.200 0.051 0.000 0.983 18 S CB -0.113 63.109 63.200 0.037 0.000 0.803 18 S HN 0.501 nan 8.310 nan 0.000 0.480 19 Q N -0.426 119.378 119.800 0.007 0.000 2.432 19 Q HA 0.211 4.552 4.340 0.002 0.000 0.205 19 Q C 1.408 177.231 176.000 -0.296 0.000 0.945 19 Q CA 0.523 56.278 55.803 -0.080 0.000 0.924 19 Q CB 0.196 28.969 28.738 0.057 0.000 1.016 19 Q HN 0.606 nan 8.270 nan 0.000 0.503 20 G N -0.082 108.583 108.800 -0.225 0.000 2.148 20 G HA2 -0.230 3.731 3.960 0.002 0.000 0.203 20 G HA3 -0.230 3.731 3.960 0.002 0.000 0.203 20 G C -0.661 174.028 174.900 -0.351 0.000 0.993 20 G CA -0.568 44.354 45.100 -0.296 0.000 0.661 20 G HN 0.231 nan 8.290 nan 0.000 0.518 21 Y N 0.478 120.784 120.300 0.010 0.000 2.385 21 Y HA 0.489 5.040 4.550 0.002 0.000 0.341 21 Y C 1.459 177.402 175.900 0.072 0.000 0.965 21 Y CA -0.767 57.336 58.100 0.005 0.000 1.180 21 Y CB 0.865 39.308 38.460 -0.029 0.000 1.139 21 Y HN 0.584 nan 8.280 nan 0.000 0.502 22 c N -1.056 117.641 118.600 0.161 0.000 3.512 22 c HA 0.680 5.251 4.570 0.002 0.000 0.276 22 c C 1.373 175.505 174.090 0.071 0.000 1.592 22 c CA -0.282 56.106 56.329 0.100 0.000 1.803 22 c CB -0.219 42.261 42.510 -0.049 0.000 2.996 22 c HN 1.120 nan 8.230 nan 0.000 0.590 23 G N 1.751 110.604 108.800 0.088 0.000 2.131 23 G HA2 -0.179 3.783 3.960 0.002 0.000 0.223 23 G HA3 -0.179 3.783 3.960 0.002 0.000 0.223 23 G C -0.037 174.892 174.900 0.050 0.000 0.990 23 G CA 0.180 45.318 45.100 0.064 0.000 0.671 23 G HN 0.747 nan 8.290 nan 0.000 0.521 24 S N 0.226 115.952 115.700 0.042 0.000 2.552 24 S HA 0.325 4.797 4.470 0.002 0.000 0.289 24 S C 1.188 175.811 174.600 0.039 0.000 1.304 24 S CA 0.760 58.978 58.200 0.031 0.000 1.063 24 S CB 0.263 63.473 63.200 0.018 0.000 0.848 24 S HN 0.902 nan 8.310 nan 0.000 0.499 25 N N -1.472 117.254 118.700 0.043 0.000 2.828 25 N HA -0.158 4.583 4.740 0.002 0.000 0.248 25 N C -0.762 174.785 175.510 0.061 0.000 1.044 25 N CA 0.624 53.705 53.050 0.051 0.000 0.851 25 N CB -1.337 37.173 38.487 0.038 0.000 1.136 25 N HN 0.329 nan 8.380 nan 0.000 0.572 26 V N 1.007 120.961 119.914 0.067 0.000 2.407 26 V HA 0.223 4.344 4.120 0.002 0.000 0.278 26 V C 0.522 176.680 176.094 0.107 0.000 1.037 26 V CA -0.381 61.961 62.300 0.070 0.000 0.900 26 V CB 1.685 33.545 31.823 0.061 0.000 0.983 26 V HN 0.047 nan 8.190 nan 0.000 0.459 27 K N 3.961 124.422 120.400 0.101 0.000 2.253 27 K HA 0.587 4.909 4.320 0.002 0.000 0.277 27 K C -1.093 175.578 176.600 0.119 0.000 1.053 27 K CA -0.406 55.966 56.287 0.143 0.000 0.892 27 K CB 1.674 34.174 32.500 -0.000 0.000 1.102 27 K HN 0.468 nan 8.250 nan 0.000 0.469 28 V N 2.312 122.354 119.914 0.212 0.000 2.448 28 V HA 0.420 4.542 4.120 0.002 0.000 0.295 28 V C -0.215 176.028 176.094 0.249 0.000 1.025 28 V CA -1.038 61.366 62.300 0.172 0.000 0.859 28 V CB 1.513 33.414 31.823 0.131 0.000 0.988 28 V HN 0.831 nan 8.190 nan 0.000 0.431 29 A N 4.686 127.626 122.820 0.200 0.000 2.260 29 A HA 0.718 5.040 4.320 0.002 0.000 0.308 29 A C -0.429 177.261 177.584 0.177 0.000 1.254 29 A CA -0.432 51.753 52.037 0.245 0.000 0.874 29 A CB 0.898 20.050 19.000 0.254 0.000 1.153 29 A HN 0.690 nan 8.150 nan 0.000 0.527 30 V N 5.284 125.300 119.914 0.169 0.000 2.320 30 V HA 0.186 4.307 4.120 0.002 0.000 0.265 30 V C -0.010 176.153 176.094 0.114 0.000 1.048 30 V CA 0.051 62.423 62.300 0.119 0.000 0.865 30 V CB 0.371 32.248 31.823 0.092 0.000 1.043 30 V HN 0.719 nan 8.190 nan 0.000 0.474 31 I N 5.366 126.003 120.570 0.112 0.000 2.281 31 I HA 0.440 4.612 4.170 0.002 0.000 0.293 31 I C 0.196 176.379 176.117 0.110 0.000 1.085 31 I CA 0.465 61.829 61.300 0.106 0.000 1.257 31 I CB 0.500 38.560 38.000 0.100 0.000 1.430 31 I HN 0.651 nan 8.210 nan 0.000 0.489 32 D N 2.625 123.091 120.400 0.111 0.000 4.359 32 D HA 0.057 4.698 4.640 0.002 0.000 0.344 32 D C 0.509 176.879 176.300 0.117 0.000 1.642 32 D CA -0.050 54.035 54.000 0.141 0.000 0.981 32 D CB 0.916 41.821 40.800 0.175 0.000 1.479 32 D HN 0.279 nan 8.370 nan 0.000 0.647 33 S N 0.115 115.896 115.700 0.135 0.000 2.671 33 S HA 0.506 4.977 4.470 0.002 0.000 0.220 33 S C 0.931 175.558 174.600 0.045 0.000 0.951 33 S CA 1.003 59.255 58.200 0.087 0.000 0.932 33 S CB -0.221 63.038 63.200 0.098 0.000 0.777 33 S HN 0.985 nan 8.310 nan 0.000 0.508 34 G N 0.419 109.238 108.800 0.032 0.000 2.592 34 G HA2 0.031 3.993 3.960 0.002 0.000 0.684 34 G HA3 0.031 3.993 3.960 0.002 0.000 0.684 34 G C -1.175 173.748 174.900 0.038 0.000 1.291 34 G CA -0.597 44.500 45.100 -0.005 0.000 0.891 34 G HN 0.556 nan 8.290 nan 0.000 0.544 35 I N 0.100 120.706 120.570 0.061 0.000 2.607 35 I HA 0.293 4.464 4.170 0.002 0.000 0.290 35 I C -0.980 175.202 176.117 0.108 0.000 1.129 35 I CA -0.800 60.547 61.300 0.077 0.000 1.042 35 I CB 2.214 40.266 38.000 0.086 0.000 1.242 35 I HN 0.565 nan 8.210 nan 0.000 0.421 36 D N 3.702 124.146 120.400 0.073 0.000 2.348 36 D HA 0.044 4.686 4.640 0.002 0.000 0.259 36 D C 1.222 177.568 176.300 0.077 0.000 1.296 36 D CA 0.145 54.194 54.000 0.082 0.000 0.931 36 D CB 0.999 41.844 40.800 0.075 0.000 1.067 36 D HN 0.569 nan 8.370 nan 0.000 0.503 37 S N 1.590 117.335 115.700 0.075 0.000 2.515 37 S HA -0.151 4.321 4.470 0.002 0.000 0.231 37 S C 1.724 176.306 174.600 -0.029 0.000 0.987 37 S CA 0.711 58.900 58.200 -0.020 0.000 0.936 37 S CB -0.270 62.824 63.200 -0.178 0.000 0.766 37 S HN 0.375 nan 8.310 nan 0.000 0.528 38 S N 0.233 115.936 115.700 0.004 0.000 2.527 38 S HA 0.023 4.495 4.470 0.002 0.000 0.222 38 S C 0.732 175.331 174.600 -0.002 0.000 0.985 38 S CA -0.381 57.811 58.200 -0.014 0.000 0.921 38 S CB -0.838 62.350 63.200 -0.020 0.000 0.772 38 S HN 0.669 nan 8.310 nan 0.000 0.529 39 H N 3.820 122.856 119.070 -0.056 0.000 3.004 39 H HA 0.158 4.715 4.556 0.002 0.000 0.316 39 H C -1.742 173.556 175.328 -0.050 0.000 1.014 39 H CA -1.073 54.934 56.048 -0.068 0.000 1.454 39 H CB 1.359 31.069 29.762 -0.087 0.000 1.472 39 H HN 0.142 nan 8.280 nan 0.000 0.571 40 P HA -0.094 nan 4.420 nan 0.000 0.222 40 P C 0.764 178.177 177.300 0.188 0.000 1.147 40 P CA 0.963 64.102 63.100 0.064 0.000 0.790 40 P CB 0.415 32.110 31.700 -0.008 0.000 0.780 41 D N -1.238 119.426 120.400 0.441 0.000 2.328 41 D HA 0.154 4.795 4.640 0.002 0.000 0.221 41 D C 0.292 176.633 176.300 0.067 0.000 1.072 41 D CA 0.178 54.319 54.000 0.235 0.000 0.850 41 D CB -0.078 40.904 40.800 0.305 0.000 0.922 41 D HN 0.111 nan 8.370 nan 0.000 0.516 42 L N -0.038 121.219 121.223 0.056 0.000 2.323 42 L HA 0.505 4.847 4.340 0.002 0.000 0.265 42 L C -0.339 176.518 176.870 -0.022 0.000 1.012 42 L CA -1.140 53.686 54.840 -0.023 0.000 0.820 42 L CB 2.022 44.042 42.059 -0.063 0.000 1.334 42 L HN -0.389 nan 8.230 nan 0.000 0.427 43 K N 1.356 121.727 120.400 -0.047 0.000 2.604 43 K HA 0.480 4.802 4.320 0.002 0.000 0.247 43 K C -1.508 175.031 176.600 -0.101 0.000 0.956 43 K CA -0.348 55.896 56.287 -0.071 0.000 0.896 43 K CB 1.511 33.973 32.500 -0.063 0.000 1.131 43 K HN 0.268 nan 8.250 nan 0.000 0.440 44 V N 4.367 124.195 119.914 -0.144 0.000 2.432 44 V HA 0.390 4.512 4.120 0.002 0.000 0.275 44 V C 1.002 176.930 176.094 -0.277 0.000 1.043 44 V CA -0.040 62.149 62.300 -0.185 0.000 0.925 44 V CB 1.084 32.809 31.823 -0.163 0.000 0.985 44 V HN 0.950 nan 8.190 nan 0.000 0.466 45 A N 3.626 126.232 122.820 -0.355 0.000 2.030 45 A HA 0.652 4.973 4.320 0.002 0.000 0.215 45 A C 1.097 178.427 177.584 -0.423 0.000 1.164 45 A CA 1.036 52.824 52.037 -0.415 0.000 0.697 45 A CB 0.002 18.703 19.000 -0.498 0.000 0.827 45 A HN 1.251 nan 8.150 nan 0.000 0.457 46 G N -3.661 104.871 108.800 -0.447 0.000 2.348 46 G HA2 0.597 4.558 3.960 0.002 0.000 0.296 46 G HA3 0.597 4.558 3.960 0.002 0.000 0.296 46 G C -0.216 174.878 174.900 0.323 0.000 1.258 46 G CA 0.138 45.257 45.100 0.032 0.000 0.868 46 G HN 1.710 nan 8.290 nan 0.000 0.488 47 G N -1.945 107.107 108.800 0.419 0.000 2.350 47 G HA2 0.697 4.658 3.960 0.002 0.000 0.282 47 G HA3 0.697 4.658 3.960 0.002 0.000 0.282 47 G C -0.842 173.819 174.900 -0.398 0.000 1.314 47 G CA 0.968 46.054 45.100 -0.023 0.000 0.915 47 G HN 2.500 nan 8.290 nan 0.000 0.499 48 A N -1.244 121.119 122.820 -0.762 0.000 2.604 48 A HA 0.951 5.273 4.320 0.002 0.000 0.295 48 A C -0.481 176.609 177.584 -0.823 0.000 1.067 48 A CA 0.563 52.083 52.037 -0.861 0.000 0.683 48 A CB 1.451 19.727 19.000 -1.206 0.000 1.281 48 A HN 2.172 nan 8.150 nan 0.000 0.407 49 S N -0.152 115.028 115.700 -0.867 0.000 2.473 49 S HA 0.729 5.201 4.470 0.002 0.000 0.307 49 S C -0.869 173.154 174.600 -0.962 0.000 1.094 49 S CA -0.378 57.404 58.200 -0.697 0.000 1.070 49 S CB 0.209 63.115 63.200 -0.491 0.000 1.019 49 S HN 0.606 nan 8.310 nan 0.000 0.480 50 F N 3.037 122.831 119.950 -0.259 0.000 2.654 50 F HA 0.345 4.872 4.527 0.001 0.000 0.303 50 F C 0.124 175.619 175.800 -0.509 0.000 1.099 50 F CA -0.297 57.552 58.000 -0.252 0.000 1.270 50 F CB 0.801 39.752 39.000 -0.083 0.000 1.024 50 F HN 0.281 nan 8.300 nan 0.000 0.548 51 V N 2.563 122.182 119.914 -0.492 0.000 2.385 51 V HA 0.146 4.267 4.120 0.002 0.000 0.269 51 V C -1.460 174.239 176.094 -0.659 0.000 1.043 51 V CA -1.298 60.476 62.300 -0.876 0.000 0.906 51 V CB 1.342 32.842 31.823 -0.538 0.000 0.995 51 V HN -0.031 nan 8.190 nan 0.000 0.467 52 P HA -0.120 nan 4.420 nan 0.000 0.216 52 P C 1.558 178.702 177.300 -0.261 0.000 1.150 52 P CA 1.431 64.303 63.100 -0.381 0.000 0.837 52 P CB 0.200 31.738 31.700 -0.269 0.000 0.786 53 S N -2.015 113.532 115.700 -0.256 0.000 2.593 53 S HA 0.081 4.553 4.470 0.002 0.000 0.217 53 S C 0.542 175.052 174.600 -0.150 0.000 0.966 53 S CA 0.082 58.192 58.200 -0.151 0.000 0.914 53 S CB -0.551 62.597 63.200 -0.087 0.000 0.776 53 S HN 0.142 nan 8.310 nan 0.000 0.523 54 E N 1.634 121.713 120.200 -0.200 0.000 2.914 54 E HA 0.154 4.505 4.350 0.002 0.000 0.246 54 E C -0.034 176.434 176.600 -0.220 0.000 1.146 54 E CA -0.090 56.206 56.400 -0.173 0.000 0.803 54 E CB 1.136 30.747 29.700 -0.148 0.000 1.409 54 E HN 0.490 nan 8.360 nan 0.000 0.392 55 T N -1.063 113.370 114.554 -0.202 0.000 3.118 55 T HA -0.031 4.320 4.350 0.002 0.000 0.260 55 T C 0.714 175.259 174.700 -0.258 0.000 1.139 55 T CA 0.083 62.043 62.100 -0.235 0.000 1.085 55 T CB -0.024 68.733 68.868 -0.184 0.000 0.934 55 T HN 0.048 nan 8.240 nan 0.000 0.518 56 N N 2.315 120.877 118.700 -0.230 0.000 2.444 56 N HA 0.305 5.047 4.740 0.002 0.000 0.262 56 N C -2.016 173.280 175.510 -0.357 0.000 0.974 56 N CA -2.598 50.295 53.050 -0.263 0.000 0.933 56 N CB 2.278 40.687 38.487 -0.130 0.000 1.137 56 N HN -0.018 nan 8.380 nan 0.000 0.498 57 P HA 0.018 nan 4.420 nan 0.000 0.229 57 P C 0.232 177.218 177.300 -0.523 0.000 1.160 57 P CA 0.730 63.441 63.100 -0.649 0.000 0.777 57 P CB -0.011 31.156 31.700 -0.889 0.000 0.814 58 F N -0.296 119.606 119.950 -0.081 0.000 2.645 58 F HA 0.320 4.849 4.527 0.003 0.000 0.300 58 F C 1.045 176.819 175.800 -0.044 0.000 1.115 58 F CA -0.294 57.671 58.000 -0.059 0.000 1.355 58 F CB -0.471 38.494 39.000 -0.058 0.000 1.026 58 F HN -0.112 nan 8.300 nan 0.000 0.536 59 Q N 0.861 120.682 119.800 0.034 0.000 2.327 59 Q HA 0.215 4.556 4.340 0.002 0.000 0.270 59 Q C -1.240 174.761 176.000 0.001 0.000 1.022 59 Q CA -0.511 55.304 55.803 0.020 0.000 0.773 59 Q CB 2.023 30.757 28.738 -0.007 0.000 1.251 59 Q HN -0.035 nan 8.270 nan 0.000 0.457 60 D N 2.227 122.640 120.400 0.023 0.000 2.454 60 D HA 0.146 4.787 4.640 0.002 0.000 0.225 60 D C 0.144 176.458 176.300 0.024 0.000 1.081 60 D CA -0.310 53.705 54.000 0.025 0.000 0.864 60 D CB 0.679 41.505 40.800 0.044 0.000 1.040 60 D HN 0.367 nan 8.370 nan 0.000 0.517 61 N N 3.067 121.776 118.700 0.015 0.000 2.467 61 N HA -0.089 4.652 4.740 0.002 0.000 0.184 61 N C 0.979 176.502 175.510 0.023 0.000 1.106 61 N CA 0.119 53.178 53.050 0.014 0.000 0.892 61 N CB 0.258 38.746 38.487 0.003 0.000 0.969 61 N HN 0.518 nan 8.380 nan 0.000 0.454 62 N N 0.627 119.349 118.700 0.036 0.000 2.513 62 N HA -0.101 4.641 4.740 0.002 0.000 0.196 62 N C 0.629 176.175 175.510 0.061 0.000 1.041 62 N CA 1.769 54.847 53.050 0.046 0.000 0.916 62 N CB 0.472 38.992 38.487 0.055 0.000 1.172 62 N HN 0.142 nan 8.380 nan 0.000 0.444 63 S N -1.895 113.853 115.700 0.079 0.000 1.644 63 S HA -0.164 4.307 4.470 0.002 0.000 0.248 63 S C 1.140 175.811 174.600 0.120 0.000 1.055 63 S CA 0.644 58.894 58.200 0.083 0.000 1.178 63 S CB -2.216 61.021 63.200 0.062 0.000 1.422 63 S HN 0.577 nan 8.310 nan 0.000 0.544 64 H N 1.944 121.029 119.070 0.026 0.000 2.321 64 H HA 0.042 4.599 4.556 0.002 0.000 0.300 64 H C 2.244 177.610 175.328 0.064 0.000 1.087 64 H CA 2.441 58.508 56.048 0.031 0.000 1.319 64 H CB -0.836 28.932 29.762 0.010 0.000 1.379 64 H HN 0.641 nan 8.280 nan 0.000 0.501 65 G N -0.540 108.356 108.800 0.160 0.000 2.418 65 G HA2 -0.231 3.730 3.960 0.002 0.000 0.217 65 G HA3 -0.231 3.730 3.960 0.002 0.000 0.217 65 G C 1.787 176.708 174.900 0.034 0.000 1.158 65 G CA 1.207 46.364 45.100 0.095 0.000 0.771 65 G HN 0.410 nan 8.290 nan 0.000 0.545 66 T N -0.217 114.363 114.554 0.043 0.000 2.746 66 T HA -0.119 4.232 4.350 0.002 0.000 0.267 66 T C 2.030 176.713 174.700 -0.030 0.000 1.039 66 T CA 1.226 63.327 62.100 0.001 0.000 1.142 66 T CB -0.382 68.491 68.868 0.008 0.000 0.866 66 T HN 0.386 nan 8.240 nan 0.000 0.444 67 H N 0.732 119.744 119.070 -0.097 0.000 2.321 67 H HA -0.035 4.522 4.556 0.002 0.000 0.300 67 H C 2.268 177.516 175.328 -0.134 0.000 1.087 67 H CA 1.434 57.416 56.048 -0.111 0.000 1.319 67 H CB -0.352 29.349 29.762 -0.103 0.000 1.379 67 H HN 0.157 nan 8.280 nan 0.000 0.501 68 V N 1.311 121.208 119.914 -0.028 0.000 2.295 68 V HA -0.273 3.848 4.120 0.002 0.000 0.246 68 V C 3.072 179.115 176.094 -0.085 0.000 1.049 68 V CA 1.687 63.943 62.300 -0.074 0.000 1.024 68 V CB -1.251 30.507 31.823 -0.107 0.000 0.648 68 V HN 0.575 nan 8.190 nan 0.000 0.447 69 A N 0.458 123.240 122.820 -0.064 0.000 1.908 69 A HA -0.156 4.165 4.320 0.002 0.000 0.218 69 A C 2.395 179.916 177.584 -0.104 0.000 1.181 69 A CA 2.108 54.110 52.037 -0.058 0.000 0.627 69 A CB -1.236 17.745 19.000 -0.032 0.000 0.818 69 A HN 0.563 nan 8.150 nan 0.000 0.445 70 G N -1.562 107.139 108.800 -0.164 0.000 2.422 70 G HA2 -0.089 3.873 3.960 0.002 0.000 0.218 70 G HA3 -0.089 3.873 3.960 0.002 0.000 0.218 70 G C 1.510 176.297 174.900 -0.188 0.000 1.140 70 G CA 1.539 46.525 45.100 -0.190 0.000 0.775 70 G HN 0.439 nan 8.290 nan 0.000 0.545 71 T N 0.872 115.289 114.554 -0.229 0.000 2.821 71 T HA -0.084 4.267 4.350 0.002 0.000 0.267 71 T C 2.598 177.166 174.700 -0.219 0.000 1.046 71 T CA 1.181 63.112 62.100 -0.282 0.000 1.139 71 T CB -0.139 68.510 68.868 -0.364 0.000 0.871 71 T HN 0.093 nan 8.240 nan 0.000 0.454 72 V N 1.030 120.859 119.914 -0.142 0.000 2.237 72 V HA 0.045 4.166 4.120 0.002 0.000 0.245 72 V C 1.932 177.995 176.094 -0.051 0.000 1.046 72 V CA 1.673 63.929 62.300 -0.074 0.000 1.007 72 V CB -0.606 31.201 31.823 -0.026 0.000 0.638 72 V HN 0.533 nan 8.190 nan 0.000 0.445 73 A N -0.971 121.813 122.820 -0.059 0.000 2.676 73 A HA 0.727 5.048 4.320 0.002 0.000 0.258 73 A C 0.479 178.027 177.584 -0.061 0.000 0.898 73 A CA 0.272 52.281 52.037 -0.047 0.000 1.087 73 A CB -0.229 18.758 19.000 -0.021 0.000 1.214 73 A HN 0.516 nan 8.150 nan 0.000 0.474 74 A N 0.673 123.448 122.820 -0.076 0.000 2.546 74 A HA 0.474 4.796 4.320 0.002 0.000 0.243 74 A C 0.489 178.043 177.584 -0.050 0.000 1.063 74 A CA 0.140 52.139 52.037 -0.063 0.000 0.757 74 A CB -0.268 18.698 19.000 -0.057 0.000 0.991 74 A HN 0.674 nan 8.150 nan 0.000 0.503 75 L N 1.714 122.918 121.223 -0.032 0.000 2.483 75 L HA 0.009 4.350 4.340 0.002 0.000 0.275 75 L C 0.896 177.739 176.870 -0.046 0.000 1.220 75 L CA -0.222 54.596 54.840 -0.038 0.000 0.833 75 L CB 0.089 42.136 42.059 -0.019 0.000 1.102 75 L HN 0.796 nan 8.230 nan 0.000 0.490 76 N N 2.428 121.086 118.700 -0.071 0.000 2.439 76 N HA 0.168 4.910 4.740 0.002 0.000 0.243 76 N C -0.810 174.672 175.510 -0.047 0.000 1.088 76 N CA -0.220 52.784 53.050 -0.077 0.000 0.940 76 N CB -0.079 38.334 38.487 -0.123 0.000 1.180 76 N HN 0.736 nan 8.380 nan 0.000 0.505 77 N N -0.306 118.375 118.700 -0.031 0.000 3.635 77 N HA 0.190 4.931 4.740 0.002 0.000 0.347 77 N C -0.335 175.165 175.510 -0.017 0.000 1.596 77 N CA -0.321 52.717 53.050 -0.020 0.000 0.778 77 N CB -0.252 38.230 38.487 -0.009 0.000 2.436 77 N HN 0.063 nan 8.380 nan 0.000 0.569 78 S N -1.206 114.488 115.700 -0.010 0.000 2.557 78 S HA 0.402 4.873 4.470 0.002 0.000 0.223 78 S C 0.577 175.169 174.600 -0.015 0.000 0.969 78 S CA -0.570 57.623 58.200 -0.013 0.000 0.927 78 S CB -1.237 61.957 63.200 -0.010 0.000 0.806 78 S HN 0.605 nan 8.310 nan 0.000 0.489 79 I N -3.831 116.735 120.570 -0.007 0.000 3.002 79 I HA 0.876 5.047 4.170 0.002 0.000 0.310 79 I C 1.031 177.118 176.117 -0.051 0.000 1.087 79 I CA -0.578 60.717 61.300 -0.009 0.000 1.017 79 I CB 1.120 39.153 38.000 0.055 0.000 1.226 79 I HN 0.229 nan 8.210 nan 0.000 0.443 80 G N 2.322 111.007 108.800 -0.192 0.000 2.660 80 G HA2 -0.221 3.740 3.960 0.002 0.000 0.321 80 G HA3 -0.221 3.740 3.960 0.002 0.000 0.321 80 G C 0.222 174.897 174.900 -0.376 0.000 1.246 80 G CA 1.579 46.344 45.100 -0.558 0.000 1.000 80 G HN 1.733 nan 8.290 nan 0.000 0.550 81 V N -2.667 117.137 119.914 -0.183 0.000 3.221 81 V HA 0.938 5.059 4.120 0.002 0.000 0.305 81 V C -0.234 175.833 176.094 -0.046 0.000 1.263 81 V CA -0.183 62.056 62.300 -0.102 0.000 1.048 81 V CB 1.626 33.408 31.823 -0.068 0.000 1.203 81 V HN 1.793 nan 8.190 nan 0.000 0.476 82 L N 0.760 121.961 121.223 -0.036 0.000 2.464 82 L HA 0.914 5.256 4.340 0.002 0.000 0.266 82 L C 0.158 177.014 176.870 -0.024 0.000 0.965 82 L CA 0.372 55.196 54.840 -0.026 0.000 0.833 82 L CB 1.336 43.398 42.059 0.004 0.000 1.296 82 L HN 1.144 nan 8.230 nan 0.000 0.405 83 G N 2.683 111.459 108.800 -0.041 0.000 2.562 83 G HA2 0.433 4.394 3.960 0.002 0.000 0.275 83 G HA3 0.433 4.394 3.960 0.002 0.000 0.275 83 G C 0.695 175.617 174.900 0.036 0.000 1.196 83 G CA -0.203 44.869 45.100 -0.045 0.000 0.908 83 G HN 0.570 nan 8.290 nan 0.000 0.524 84 V N 0.773 120.698 119.914 0.017 0.000 2.407 84 V HA 0.046 4.167 4.120 0.002 0.000 0.248 84 V C 1.886 178.110 176.094 0.215 0.000 1.055 84 V CA 2.192 64.563 62.300 0.118 0.000 1.049 84 V CB -0.434 31.408 31.823 0.031 0.000 0.662 84 V HN 0.854 nan 8.190 nan 0.000 0.455 85 A N 0.113 122.992 122.820 0.099 0.000 3.030 85 A HA 0.557 4.879 4.320 0.002 0.000 0.335 85 A C -1.563 176.017 177.584 -0.006 0.000 1.089 85 A CA -0.946 51.137 52.037 0.075 0.000 0.807 85 A CB 0.481 19.520 19.000 0.066 0.000 1.099 85 A HN 0.282 nan 8.150 nan 0.000 0.474 86 P HA -0.046 nan 4.420 nan 0.000 0.228 86 P C 0.850 178.106 177.300 -0.074 0.000 1.151 86 P CA 0.951 63.986 63.100 -0.108 0.000 0.770 86 P CB -0.039 31.543 31.700 -0.196 0.000 0.786 87 c N -1.156 117.412 118.600 -0.053 0.000 2.906 87 c HA 0.556 5.128 4.570 0.002 0.000 0.274 87 c C 1.535 175.627 174.090 0.002 0.000 1.257 87 c CA -0.626 55.686 56.329 -0.028 0.000 1.695 87 c CB -1.341 41.154 42.510 -0.024 0.000 1.958 87 c HN 0.210 nan 8.230 nan 0.000 0.619 88 A N 1.125 123.954 122.820 0.015 0.000 2.448 88 A HA 0.432 4.754 4.320 0.002 0.000 0.239 88 A C 0.379 177.996 177.584 0.054 0.000 1.080 88 A CA 0.470 52.535 52.037 0.047 0.000 0.779 88 A CB 0.171 19.205 19.000 0.056 0.000 1.026 88 A HN 0.444 nan 8.150 nan 0.000 0.499 89 S N 0.604 116.365 115.700 0.102 0.000 2.411 89 S HA 0.386 4.857 4.470 0.002 0.000 0.294 89 S C -0.421 174.293 174.600 0.190 0.000 1.115 89 S CA -0.282 57.991 58.200 0.122 0.000 1.071 89 S CB 0.266 63.596 63.200 0.217 0.000 0.967 89 S HN 0.549 nan 8.310 nan 0.000 0.488 90 L N 5.028 126.280 121.223 0.047 0.000 2.276 90 L HA 0.508 4.850 4.340 0.002 0.000 0.286 90 L C -1.492 175.362 176.870 -0.027 0.000 1.061 90 L CA -0.174 54.713 54.840 0.077 0.000 0.807 90 L CB 0.214 42.281 42.059 0.013 0.000 1.177 90 L HN 0.534 nan 8.230 nan 0.000 0.429 91 Y N 3.582 123.963 120.300 0.135 0.000 2.376 91 Y HA 0.672 5.223 4.550 0.002 0.000 0.340 91 Y C 0.219 176.191 175.900 0.120 0.000 0.965 91 Y CA -0.894 57.313 58.100 0.178 0.000 1.078 91 Y CB 1.895 40.530 38.460 0.291 0.000 1.193 91 Y HN 0.667 nan 8.280 nan 0.000 0.452 92 A N 3.454 126.395 122.820 0.201 0.000 2.294 92 A HA 0.630 4.952 4.320 0.002 0.000 0.316 92 A C -1.028 176.509 177.584 -0.078 0.000 1.359 92 A CA -0.540 51.545 52.037 0.080 0.000 0.956 92 A CB -0.204 18.850 19.000 0.089 0.000 1.155 92 A HN 0.530 nan 8.150 nan 0.000 0.544 93 V N 4.130 124.019 119.914 -0.041 0.000 2.293 93 V HA 0.235 4.357 4.120 0.002 0.000 0.275 93 V C 0.349 176.437 176.094 -0.009 0.000 1.021 93 V CA -0.512 61.732 62.300 -0.094 0.000 0.815 93 V CB 0.916 32.751 31.823 0.020 0.000 1.025 93 V HN 0.856 nan 8.190 nan 0.000 0.448 94 K N 3.868 124.219 120.400 -0.081 0.000 2.267 94 K HA 0.411 4.732 4.320 0.002 0.000 0.282 94 K C 0.514 177.150 176.600 0.060 0.000 1.078 94 K CA -0.214 56.047 56.287 -0.045 0.000 0.903 94 K CB 1.224 33.627 32.500 -0.162 0.000 1.111 94 K HN 0.602 nan 8.250 nan 0.000 0.475 95 V N 2.707 122.700 119.914 0.131 0.000 3.398 95 V HA 0.334 4.456 4.120 0.002 0.000 0.298 95 V C -0.266 176.021 176.094 0.323 0.000 1.496 95 V CA -0.377 62.073 62.300 0.250 0.000 1.044 95 V CB -0.087 31.876 31.823 0.233 0.000 0.880 95 V HN 0.491 nan 8.190 nan 0.000 0.443 96 L N 1.364 122.710 121.223 0.205 0.000 2.362 96 L HA 0.902 5.243 4.340 0.002 0.000 0.271 96 L C 0.804 177.761 176.870 0.144 0.000 1.002 96 L CA -0.255 54.707 54.840 0.203 0.000 0.818 96 L CB 1.727 43.850 42.059 0.107 0.000 1.298 96 L HN 0.239 nan 8.230 nan 0.000 0.420 97 G N 0.275 109.183 108.800 0.180 0.000 2.532 97 G HA2 0.439 4.400 3.960 0.002 0.000 0.291 97 G HA3 0.439 4.400 3.960 0.002 0.000 0.291 97 G C 0.904 175.839 174.900 0.059 0.000 1.349 97 G CA 0.169 45.328 45.100 0.097 0.000 1.038 97 G HN 0.769 nan 8.290 nan 0.000 0.518 98 A N -0.236 122.605 122.820 0.036 0.000 1.978 98 A HA -0.097 4.225 4.320 0.002 0.000 0.220 98 A C 1.866 179.465 177.584 0.024 0.000 1.170 98 A CA 2.364 54.416 52.037 0.025 0.000 0.636 98 A CB -0.489 18.520 19.000 0.015 0.000 0.810 98 A HN 0.643 nan 8.150 nan 0.000 0.448 99 D N -2.156 118.263 120.400 0.031 0.000 2.349 99 D HA 0.247 4.889 4.640 0.002 0.000 0.224 99 D C 1.201 177.502 176.300 0.002 0.000 1.029 99 D CA 0.975 54.986 54.000 0.018 0.000 0.879 99 D CB -0.684 40.130 40.800 0.024 0.000 0.906 99 D HN 0.814 nan 8.370 nan 0.000 0.528 100 G N -0.089 108.713 108.800 0.003 0.000 2.179 100 G HA2 -0.276 3.685 3.960 0.002 0.000 0.260 100 G HA3 -0.276 3.685 3.960 0.002 0.000 0.260 100 G C 0.361 175.243 174.900 -0.030 0.000 0.977 100 G CA 0.626 45.699 45.100 -0.045 0.000 0.641 100 G HN 0.901 nan 8.290 nan 0.000 0.533 101 S N -0.821 114.890 115.700 0.019 0.000 2.681 101 S HA 0.942 5.414 4.470 0.002 0.000 0.299 101 S C 0.122 174.773 174.600 0.086 0.000 1.113 101 S CA 0.296 58.509 58.200 0.022 0.000 1.013 101 S CB 2.750 65.951 63.200 0.002 0.000 1.076 101 S HN 1.946 nan 8.310 nan 0.000 0.534 102 G N 0.267 109.075 108.800 0.013 0.000 2.632 102 G HA2 0.488 4.449 3.960 0.002 0.000 0.292 102 G HA3 0.488 4.449 3.960 0.002 0.000 0.292 102 G C -1.781 172.892 174.900 -0.378 0.000 1.465 102 G CA -0.817 44.251 45.100 -0.054 0.000 0.824 102 G HN 0.590 nan 8.290 nan 0.000 0.509 103 Q N 0.043 119.204 119.800 -1.064 0.000 2.299 103 Q HA 0.236 4.577 4.340 0.002 0.000 0.246 103 Q C 0.527 176.340 176.000 -0.312 0.000 0.935 103 Q CA -0.574 54.733 55.803 -0.828 0.000 0.887 103 Q CB 1.128 29.064 28.738 -1.336 0.000 1.223 103 Q HN 0.605 nan 8.270 nan 0.000 0.439 104 Y N 1.084 121.200 120.300 -0.306 0.000 2.207 104 Y HA -0.276 4.276 4.550 0.002 0.000 0.287 104 Y C 2.483 178.325 175.900 -0.096 0.000 1.156 104 Y CA 1.765 59.778 58.100 -0.146 0.000 1.182 104 Y CB -0.559 37.836 38.460 -0.109 0.000 0.979 104 Y HN 0.692 nan 8.280 nan 0.000 0.521 105 S N -1.098 114.617 115.700 0.025 0.000 2.370 105 S HA -0.221 4.250 4.470 0.002 0.000 0.226 105 S C 1.817 176.533 174.600 0.193 0.000 1.033 105 S CA 1.386 59.635 58.200 0.081 0.000 1.011 105 S CB -1.024 62.234 63.200 0.096 0.000 0.852 105 S HN 0.490 nan 8.310 nan 0.000 0.457 106 W N 1.712 123.042 121.300 0.050 0.000 2.381 106 W HA 0.236 4.896 4.660 0.001 0.000 0.301 106 W C 2.268 178.767 176.519 -0.034 0.000 1.205 106 W CA -0.617 56.757 57.345 0.048 0.000 1.285 106 W CB -1.438 28.079 29.460 0.096 0.000 1.133 106 W HN 0.327 nan 8.180 nan 0.000 0.521 107 I N 0.209 120.877 120.570 0.163 0.000 2.179 107 I HA -0.302 3.869 4.170 0.002 0.000 0.242 107 I C 2.302 178.389 176.117 -0.049 0.000 1.088 107 I CA 1.454 62.771 61.300 0.028 0.000 1.357 107 I CB -0.663 37.292 38.000 -0.075 0.000 1.051 107 I HN -0.188 nan 8.210 nan 0.000 0.409 108 I N 0.743 121.283 120.570 -0.050 0.000 2.286 108 I HA -0.275 3.896 4.170 0.002 0.000 0.248 108 I C 2.173 178.213 176.117 -0.128 0.000 1.115 108 I CA 1.117 62.377 61.300 -0.068 0.000 1.392 108 I CB -0.574 37.408 38.000 -0.030 0.000 1.065 108 I HN 0.284 nan 8.210 nan 0.000 0.418 109 N N 1.299 119.886 118.700 -0.189 0.000 2.104 109 N HA -0.148 4.593 4.740 0.002 0.000 0.190 109 N C 1.922 176.922 175.510 -0.850 0.000 1.024 109 N CA 1.715 54.486 53.050 -0.466 0.000 0.853 109 N CB -0.794 37.433 38.487 -0.434 0.000 1.008 109 N HN 0.442 nan 8.380 nan 0.000 0.424 110 G N 0.906 109.282 108.800 -0.707 0.000 2.402 110 G HA2 -0.138 3.823 3.960 0.002 0.000 0.216 110 G HA3 -0.138 3.823 3.960 0.002 0.000 0.216 110 G C 1.664 176.545 174.900 -0.032 0.000 1.162 110 G CA 0.387 45.261 45.100 -0.377 0.000 0.777 110 G HN 0.280 nan 8.290 nan 0.000 0.539 111 I N 0.394 120.933 120.570 -0.050 0.000 2.252 111 I HA -0.102 4.069 4.170 0.002 0.000 0.245 111 I C 2.730 178.852 176.117 0.008 0.000 1.102 111 I CA 0.899 62.206 61.300 0.010 0.000 1.385 111 I CB -0.167 37.826 38.000 -0.012 0.000 1.064 111 I HN 0.081 nan 8.210 nan 0.000 0.414 112 E N 0.136 120.312 120.200 -0.040 0.000 2.085 112 E HA -0.283 4.068 4.350 0.002 0.000 0.194 112 E C 1.819 178.423 176.600 0.007 0.000 0.994 112 E CA 1.532 57.914 56.400 -0.031 0.000 0.801 112 E CB -0.383 29.289 29.700 -0.046 0.000 0.743 112 E HN 0.625 nan 8.360 nan 0.000 0.453 113 W N 1.550 122.773 121.300 -0.127 0.000 2.358 113 W HA -0.194 4.467 4.660 0.002 0.000 0.303 113 W C 2.410 178.930 176.519 0.002 0.000 1.208 113 W CA 2.440 59.788 57.345 0.004 0.000 1.274 113 W CB -0.297 29.254 29.460 0.151 0.000 1.138 113 W HN 0.056 nan 8.180 nan 0.000 0.515 114 A N 0.403 123.366 122.820 0.239 0.000 1.902 114 A HA -0.197 4.124 4.320 0.002 0.000 0.217 114 A C 1.962 179.445 177.584 -0.170 0.000 1.181 114 A CA 2.069 54.141 52.037 0.058 0.000 0.623 114 A CB -0.998 18.114 19.000 0.186 0.000 0.818 114 A HN 0.425 nan 8.150 nan 0.000 0.443 115 I N -0.309 120.194 120.570 -0.111 0.000 2.202 115 I HA -0.251 3.920 4.170 0.002 0.000 0.242 115 I C 2.948 178.951 176.117 -0.190 0.000 1.091 115 I CA 1.100 62.327 61.300 -0.121 0.000 1.368 115 I CB -0.377 37.579 38.000 -0.073 0.000 1.058 115 I HN 0.329 nan 8.210 nan 0.000 0.410 116 A N 0.560 123.241 122.820 -0.231 0.000 1.972 116 A HA -0.166 4.155 4.320 0.002 0.000 0.219 116 A C 1.842 179.213 177.584 -0.355 0.000 1.169 116 A CA 1.603 53.488 52.037 -0.255 0.000 0.635 116 A CB -0.593 18.277 19.000 -0.218 0.000 0.810 116 A HN 0.476 nan 8.150 nan 0.000 0.446 117 N N 0.136 118.488 118.700 -0.580 0.000 2.314 117 N HA 0.002 4.744 4.740 0.002 0.000 0.200 117 N C -0.704 174.545 175.510 -0.434 0.000 1.135 117 N CA 0.416 53.083 53.050 -0.637 0.000 0.835 117 N CB -0.255 37.457 38.487 -1.291 0.000 0.989 117 N HN 0.608 nan 8.380 nan 0.000 0.478 118 N N 0.517 119.036 118.700 -0.302 0.000 2.738 118 N HA -0.144 4.597 4.740 0.002 0.000 0.249 118 N C -0.626 174.763 175.510 -0.201 0.000 1.047 118 N CA 0.215 53.147 53.050 -0.197 0.000 0.707 118 N CB -0.607 37.795 38.487 -0.141 0.000 0.937 118 N HN 0.157 nan 8.380 nan 0.000 0.545 119 M N 0.471 119.941 119.600 -0.216 0.000 2.243 119 M HA 0.070 4.551 4.480 0.002 0.000 0.341 119 M C 1.346 177.608 176.300 -0.063 0.000 1.130 119 M CA 0.476 55.684 55.300 -0.154 0.000 1.162 119 M CB 0.433 32.980 32.600 -0.088 0.000 1.497 119 M HN 0.125 nan 8.290 nan 0.000 0.456 120 D N 1.211 121.597 120.400 -0.023 0.000 2.201 120 D HA 0.080 4.721 4.640 0.002 0.000 0.209 120 D C 0.097 176.414 176.300 0.030 0.000 0.961 120 D CA 1.110 55.116 54.000 0.010 0.000 0.861 120 D CB 0.615 41.432 40.800 0.028 0.000 0.997 120 D HN 0.303 nan 8.370 nan 0.000 0.486 121 V N 1.470 121.409 119.914 0.042 0.000 2.709 121 V HA 0.401 4.523 4.120 0.002 0.000 0.308 121 V C -0.272 175.863 176.094 0.067 0.000 1.062 121 V CA -0.724 61.610 62.300 0.057 0.000 0.901 121 V CB 2.770 34.632 31.823 0.066 0.000 1.003 121 V HN -0.097 nan 8.190 nan 0.000 0.425 122 I N 3.447 124.057 120.570 0.066 0.000 2.433 122 I HA 0.444 4.615 4.170 0.002 0.000 0.292 122 I C -0.439 175.724 176.117 0.076 0.000 1.001 122 I CA -0.386 60.961 61.300 0.079 0.000 1.119 122 I CB 1.947 39.989 38.000 0.071 0.000 1.289 122 I HN 0.685 nan 8.210 nan 0.000 0.438 123 N N 6.948 125.699 118.700 0.085 0.000 2.392 123 N HA 0.539 5.280 4.740 0.002 0.000 0.283 123 N C -1.252 174.306 175.510 0.080 0.000 1.003 123 N CA -0.442 52.654 53.050 0.077 0.000 0.892 123 N CB 1.184 39.714 38.487 0.071 0.000 1.193 123 N HN 0.495 nan 8.380 nan 0.000 0.487 124 M N 2.470 122.114 119.600 0.073 0.000 2.016 124 M HA 0.220 4.701 4.480 0.002 0.000 0.315 124 M C -0.572 175.778 176.300 0.084 0.000 0.930 124 M CA -0.409 54.935 55.300 0.074 0.000 0.899 124 M CB 1.326 33.957 32.600 0.052 0.000 1.401 124 M HN 0.435 nan 8.290 nan 0.000 0.386 125 S N 4.517 120.289 115.700 0.120 0.000 3.812 125 S HA 0.445 4.916 4.470 0.002 0.000 0.195 125 S C -0.516 174.195 174.600 0.185 0.000 1.460 125 S CA -0.510 57.787 58.200 0.162 0.000 1.052 125 S CB -0.844 62.467 63.200 0.184 0.000 1.385 125 S HN 0.560 nan 8.310 nan 0.000 0.490 126 L N -2.184 119.095 121.223 0.094 0.000 2.671 126 L HA 1.080 5.422 4.340 0.002 0.000 0.259 126 L C -0.481 176.405 176.870 0.027 0.000 1.021 126 L CA -0.775 54.093 54.840 0.046 0.000 0.871 126 L CB 1.011 43.091 42.059 0.035 0.000 1.472 126 L HN 0.139 nan 8.230 nan 0.000 0.410 127 G N -1.612 107.203 108.800 0.025 0.000 2.579 127 G HA2 0.690 4.651 3.960 0.002 0.000 0.292 127 G HA3 0.690 4.651 3.960 0.002 0.000 0.292 127 G C -1.477 173.477 174.900 0.091 0.000 1.484 127 G CA -0.097 45.028 45.100 0.040 0.000 0.813 127 G HN 1.105 nan 8.290 nan 0.000 0.515 128 G N -0.491 108.410 108.800 0.168 0.000 2.642 128 G HA2 0.779 4.740 3.960 0.002 0.000 0.293 128 G HA3 0.779 4.740 3.960 0.002 0.000 0.293 128 G C -1.722 173.318 174.900 0.234 0.000 1.341 128 G CA -1.174 44.059 45.100 0.222 0.000 0.916 128 G HN 0.419 nan 8.290 nan 0.000 0.474 129 P HA 0.048 nan 4.420 nan 0.000 0.231 129 P C 0.537 177.974 177.300 0.228 0.000 1.168 129 P CA 0.478 63.675 63.100 0.163 0.000 0.779 129 P CB 0.415 32.156 31.700 0.067 0.000 0.844 130 S N -1.346 114.411 115.700 0.096 0.000 2.542 130 S HA 0.738 5.209 4.470 0.002 0.000 0.293 130 S C 0.225 174.550 174.600 -0.458 0.000 1.089 130 S CA -0.664 57.419 58.200 -0.195 0.000 0.961 130 S CB 2.127 65.221 63.200 -0.176 0.000 1.062 130 S HN 0.112 nan 8.310 nan 0.000 0.483 131 G N 0.538 108.733 108.800 -1.008 0.000 2.613 131 G HA2 0.751 4.712 3.960 0.002 0.000 0.303 131 G HA3 0.751 4.712 3.960 0.002 0.000 0.303 131 G C -0.494 174.325 174.900 -0.135 0.000 1.312 131 G CA -0.429 44.229 45.100 -0.736 0.000 1.036 131 G HN 1.676 nan 8.290 nan 0.000 0.513 132 S N -2.842 112.902 115.700 0.074 0.000 2.565 132 S HA 0.586 5.057 4.470 0.002 0.000 0.269 132 S C 0.769 175.407 174.600 0.062 0.000 1.153 132 S CA 0.391 58.632 58.200 0.068 0.000 0.835 132 S CB 1.288 64.557 63.200 0.115 0.000 1.122 132 S HN 1.548 nan 8.310 nan 0.000 0.462 133 A N 1.474 124.304 122.820 0.016 0.000 1.930 133 A HA 0.330 4.651 4.320 0.002 0.000 0.217 133 A C 2.248 179.814 177.584 -0.030 0.000 1.175 133 A CA 1.833 53.858 52.037 -0.019 0.000 0.627 133 A CB -1.462 17.526 19.000 -0.020 0.000 0.815 133 A HN 1.614 nan 8.150 nan 0.000 0.443 134 A N -0.645 122.177 122.820 0.003 0.000 1.930 134 A HA 0.049 4.370 4.320 0.002 0.000 0.217 134 A C 2.088 179.667 177.584 -0.008 0.000 1.175 134 A CA 1.571 53.608 52.037 -0.001 0.000 0.627 134 A CB -0.494 18.517 19.000 0.019 0.000 0.815 134 A HN 0.596 nan 8.150 nan 0.000 0.443 135 L N -0.035 121.206 121.223 0.029 0.000 2.027 135 L HA -0.076 4.266 4.340 0.002 0.000 0.206 135 L C 2.277 179.131 176.870 -0.027 0.000 1.074 135 L CA 2.569 57.430 54.840 0.034 0.000 0.745 135 L CB -0.540 41.584 42.059 0.109 0.000 0.898 135 L HN 0.430 nan 8.230 nan 0.000 0.433 136 K N -0.728 119.569 120.400 -0.172 0.000 2.057 136 K HA -0.162 4.159 4.320 0.002 0.000 0.207 136 K C 1.997 178.414 176.600 -0.304 0.000 1.049 136 K CA 1.342 57.266 56.287 -0.605 0.000 0.931 136 K CB -0.253 31.788 32.500 -0.764 0.000 0.714 136 K HN 0.440 nan 8.250 nan 0.000 0.440 137 A N 0.944 123.660 122.820 -0.173 0.000 1.902 137 A HA -0.119 4.202 4.320 0.002 0.000 0.217 137 A C 2.303 179.836 177.584 -0.085 0.000 1.181 137 A CA 1.906 53.877 52.037 -0.111 0.000 0.623 137 A CB -0.789 18.169 19.000 -0.071 0.000 0.818 137 A HN 0.491 nan 8.150 nan 0.000 0.443 138 A N -0.039 122.739 122.820 -0.070 0.000 1.873 138 A HA 0.009 4.330 4.320 0.002 0.000 0.215 138 A C 2.344 179.904 177.584 -0.040 0.000 1.186 138 A CA 2.215 54.224 52.037 -0.047 0.000 0.616 138 A CB -1.284 17.694 19.000 -0.037 0.000 0.823 138 A HN 1.128 nan 8.150 nan 0.000 0.442 139 V N -1.617 118.273 119.914 -0.040 0.000 2.407 139 V HA -0.209 3.912 4.120 0.002 0.000 0.248 139 V C 1.776 177.851 176.094 -0.031 0.000 1.055 139 V CA 2.445 64.738 62.300 -0.011 0.000 1.049 139 V CB -1.034 30.818 31.823 0.048 0.000 0.662 139 V HN 0.369 nan 8.190 nan 0.000 0.455 140 D N 0.665 121.021 120.400 -0.074 0.000 2.144 140 D HA -0.139 4.503 4.640 0.002 0.000 0.200 140 D C 2.132 178.405 176.300 -0.045 0.000 0.978 140 D CA 1.934 55.895 54.000 -0.066 0.000 0.833 140 D CB -0.278 40.462 40.800 -0.099 0.000 0.961 140 D HN 0.619 nan 8.370 nan 0.000 0.470 141 K N 0.648 121.020 120.400 -0.046 0.000 2.097 141 K HA -0.094 4.228 4.320 0.002 0.000 0.206 141 K C 1.964 178.546 176.600 -0.030 0.000 1.049 141 K CA 1.243 57.508 56.287 -0.037 0.000 0.933 141 K CB -0.011 32.466 32.500 -0.038 0.000 0.717 141 K HN 0.024 nan 8.250 nan 0.000 0.442 142 A N 0.748 123.553 122.820 -0.025 0.000 1.877 142 A HA -0.105 4.217 4.320 0.002 0.000 0.216 142 A C 2.243 179.820 177.584 -0.012 0.000 1.186 142 A CA 1.647 53.673 52.037 -0.018 0.000 0.620 142 A CB -0.677 18.319 19.000 -0.005 0.000 0.822 142 A HN 0.176 nan 8.150 nan 0.000 0.443 143 V N -0.138 119.771 119.914 -0.008 0.000 2.407 143 V HA -0.229 3.892 4.120 0.002 0.000 0.248 143 V C 3.005 179.094 176.094 -0.010 0.000 1.055 143 V CA 1.849 64.147 62.300 -0.003 0.000 1.049 143 V CB -1.114 30.709 31.823 -0.001 0.000 0.662 143 V HN 0.612 nan 8.190 nan 0.000 0.455 144 A N -0.696 122.114 122.820 -0.017 0.000 2.015 144 A HA -0.146 4.175 4.320 0.002 0.000 0.219 144 A C 2.287 179.860 177.584 -0.017 0.000 1.163 144 A CA 1.911 53.937 52.037 -0.018 0.000 0.646 144 A CB -0.388 18.598 19.000 -0.023 0.000 0.806 144 A HN 0.514 nan 8.150 nan 0.000 0.448 145 S N -1.618 114.070 115.700 -0.019 0.000 2.575 145 S HA 0.374 4.845 4.470 0.002 0.000 0.215 145 S C 1.269 175.860 174.600 -0.016 0.000 0.966 145 S CA 0.689 58.876 58.200 -0.022 0.000 0.911 145 S CB 0.155 63.336 63.200 -0.032 0.000 0.780 145 S HN 1.578 nan 8.310 nan 0.000 0.514 146 G N 1.038 109.834 108.800 -0.007 0.000 2.131 146 G HA2 -0.219 3.742 3.960 0.002 0.000 0.223 146 G HA3 -0.219 3.742 3.960 0.002 0.000 0.223 146 G C 0.014 174.919 174.900 0.009 0.000 0.990 146 G CA -0.106 44.996 45.100 0.003 0.000 0.671 146 G HN 0.385 nan 8.290 nan 0.000 0.521 147 V N 0.622 120.539 119.914 0.004 0.000 2.567 147 V HA 0.543 4.664 4.120 0.002 0.000 0.289 147 V C 1.006 177.115 176.094 0.024 0.000 1.049 147 V CA -0.732 61.575 62.300 0.011 0.000 0.969 147 V CB 1.904 33.728 31.823 0.001 0.000 0.995 147 V HN 0.228 nan 8.190 nan 0.000 0.471 148 V N 5.223 125.159 119.914 0.036 0.000 2.432 148 V HA 0.273 4.394 4.120 0.002 0.000 0.271 148 V C -0.018 176.103 176.094 0.045 0.000 1.046 148 V CA -0.265 62.062 62.300 0.045 0.000 0.945 148 V CB 1.386 33.244 31.823 0.058 0.000 0.992 148 V HN 0.609 nan 8.190 nan 0.000 0.471 149 V N 6.278 126.218 119.914 0.044 0.000 2.384 149 V HA 0.487 4.608 4.120 0.002 0.000 0.287 149 V C -0.150 175.974 176.094 0.050 0.000 1.020 149 V CA -0.516 61.813 62.300 0.047 0.000 0.850 149 V CB 1.686 33.536 31.823 0.045 0.000 0.987 149 V HN 0.597 nan 8.190 nan 0.000 0.436 150 V N 3.716 123.662 119.914 0.053 0.000 2.555 150 V HA 0.941 5.062 4.120 0.002 0.000 0.302 150 V C 0.190 176.314 176.094 0.051 0.000 1.038 150 V CA -0.404 61.928 62.300 0.052 0.000 0.887 150 V CB 1.681 33.539 31.823 0.059 0.000 0.991 150 V HN 1.027 nan 8.190 nan 0.000 0.434 151 A N 3.106 125.951 122.820 0.042 0.000 2.498 151 A HA 0.950 5.271 4.320 0.002 0.000 0.298 151 A C -0.192 177.411 177.584 0.033 0.000 1.075 151 A CA -0.349 51.711 52.037 0.037 0.000 0.714 151 A CB 1.668 20.681 19.000 0.023 0.000 1.299 151 A HN 1.434 nan 8.150 nan 0.000 0.407 152 A N 0.505 123.352 122.820 0.045 0.000 2.440 152 A HA 0.551 4.872 4.320 0.002 0.000 0.251 152 A C 1.341 178.933 177.584 0.013 0.000 1.089 152 A CA 0.322 52.388 52.037 0.049 0.000 0.779 152 A CB 0.069 19.116 19.000 0.078 0.000 1.022 152 A HN 2.150 nan 8.150 nan 0.000 0.492 153 A N 2.025 124.846 122.820 0.002 0.000 1.972 153 A HA 0.437 4.758 4.320 0.002 0.000 0.219 153 A C 1.434 178.993 177.584 -0.042 0.000 1.169 153 A CA 1.721 53.731 52.037 -0.045 0.000 0.635 153 A CB -0.764 18.201 19.000 -0.058 0.000 0.810 153 A HN 2.790 nan 8.150 nan 0.000 0.446 154 G N -2.002 106.805 108.800 0.013 0.000 2.406 154 G HA2 0.103 4.064 3.960 0.002 0.000 0.680 154 G HA3 0.103 4.064 3.960 0.002 0.000 0.680 154 G C -0.863 174.085 174.900 0.081 0.000 1.338 154 G CA -0.247 44.866 45.100 0.022 0.000 0.941 154 G HN 0.166 nan 8.290 nan 0.000 0.633 155 N N 0.383 119.135 118.700 0.088 0.000 2.458 155 N HA 0.185 4.926 4.740 0.002 0.000 0.274 155 N C 0.754 176.342 175.510 0.130 0.000 1.242 155 N CA -0.200 52.946 53.050 0.160 0.000 0.904 155 N CB 1.023 39.537 38.487 0.045 0.000 1.206 155 N HN 0.563 nan 8.380 nan 0.000 0.510 156 E N 0.007 120.258 120.200 0.085 0.000 2.479 156 E HA 0.151 4.502 4.350 0.002 0.000 0.193 156 E C 1.367 178.007 176.600 0.068 0.000 1.049 156 E CA -0.109 56.327 56.400 0.060 0.000 0.870 156 E CB 0.304 30.018 29.700 0.025 0.000 0.944 156 E HN 0.404 nan 8.360 nan 0.000 0.492 157 G N 1.839 110.688 108.800 0.081 0.000 2.564 157 G HA2 -0.325 3.636 3.960 0.002 0.000 0.273 157 G HA3 -0.325 3.636 3.960 0.002 0.000 0.273 157 G C 0.333 175.276 174.900 0.072 0.000 1.242 157 G CA 0.466 45.611 45.100 0.075 0.000 0.951 157 G HN 0.364 nan 8.290 nan 0.000 0.564 158 T N -3.122 111.495 114.554 0.104 0.000 2.928 158 T HA 0.666 5.017 4.350 0.002 0.000 0.284 158 T C 0.179 174.942 174.700 0.105 0.000 1.008 158 T CA 0.644 62.831 62.100 0.145 0.000 1.057 158 T CB 1.952 70.952 68.868 0.221 0.000 1.018 158 T HN 1.972 nan 8.240 nan 0.000 0.493 159 S N 1.302 117.070 115.700 0.113 0.000 2.413 159 S HA 0.555 5.026 4.470 0.002 0.000 0.170 159 S C 0.817 175.467 174.600 0.083 0.000 1.294 159 S CA 0.326 58.574 58.200 0.080 0.000 1.201 159 S CB -0.669 62.567 63.200 0.060 0.000 1.328 159 S HN 1.848 nan 8.310 nan 0.000 0.418 160 G N 3.327 112.172 108.800 0.074 0.000 2.675 160 G HA2 -0.337 3.624 3.960 0.002 0.000 0.312 160 G HA3 -0.337 3.624 3.960 0.002 0.000 0.312 160 G C 0.783 175.713 174.900 0.049 0.000 1.186 160 G CA 1.017 46.148 45.100 0.051 0.000 0.965 160 G HN 1.885 nan 8.290 nan 0.000 0.548 161 S N -0.607 115.117 115.700 0.040 0.000 2.819 161 S HA 0.659 5.131 4.470 0.002 0.000 0.249 161 S C 0.487 175.160 174.600 0.121 0.000 1.030 161 S CA 0.957 59.154 58.200 -0.005 0.000 1.052 161 S CB 0.683 63.847 63.200 -0.060 0.000 1.017 161 S HN 1.063 nan 8.310 nan 0.000 0.576 162 S N 1.895 117.695 115.700 0.166 0.000 2.687 162 S HA 0.618 5.090 4.470 0.002 0.000 0.283 162 S C 0.017 174.731 174.600 0.190 0.000 1.170 162 S CA -0.535 57.765 58.200 0.167 0.000 1.008 162 S CB 1.519 64.767 63.200 0.081 0.000 1.026 162 S HN 0.446 nan 8.310 nan 0.000 0.541 163 S N 0.861 116.590 115.700 0.048 0.000 2.548 163 S HA 0.290 4.761 4.470 0.002 0.000 0.277 163 S C 0.849 175.379 174.600 -0.116 0.000 1.315 163 S CA -0.288 57.817 58.200 -0.159 0.000 1.050 163 S CB 0.184 63.272 63.200 -0.188 0.000 0.918 163 S HN 0.834 nan 8.310 nan 0.000 0.497 164 T N 1.530 115.986 114.554 -0.162 0.000 3.182 164 T HA 0.285 4.637 4.350 0.002 0.000 0.277 164 T C 0.101 174.718 174.700 -0.138 0.000 1.013 164 T CA -0.361 61.678 62.100 -0.102 0.000 0.900 164 T CB -0.264 68.576 68.868 -0.047 0.000 1.098 164 T HN 0.337 nan 8.240 nan 0.000 0.543 165 V N 2.207 121.994 119.914 -0.212 0.000 2.655 165 V HA 0.556 4.677 4.120 0.002 0.000 0.300 165 V C 1.378 177.307 176.094 -0.275 0.000 1.044 165 V CA -0.051 62.108 62.300 -0.236 0.000 1.095 165 V CB 0.684 32.337 31.823 -0.284 0.000 0.952 165 V HN 0.645 nan 8.190 nan 0.000 0.485 166 G N 3.117 111.782 108.800 -0.225 0.000 2.537 166 G HA2 0.491 4.453 3.960 0.002 0.000 0.297 166 G HA3 0.491 4.453 3.960 0.002 0.000 0.297 166 G C -1.319 173.348 174.900 -0.389 0.000 1.310 166 G CA -0.464 44.514 45.100 -0.203 0.000 1.027 166 G HN 0.519 nan 8.290 nan 0.000 0.505 167 Y N -0.166 120.048 120.300 -0.144 0.000 2.361 167 Y HA 0.357 4.909 4.550 0.003 0.000 0.332 167 Y C -1.154 174.655 175.900 -0.152 0.000 1.101 167 Y CA -1.924 56.027 58.100 -0.248 0.000 1.137 167 Y CB 2.579 40.910 38.460 -0.215 0.000 1.207 167 Y HN 0.316 nan 8.280 nan 0.000 0.463 168 P HA 0.044 nan 4.420 nan 0.000 0.255 168 P C 0.723 177.946 177.300 -0.128 0.000 1.248 168 P CA 0.696 63.776 63.100 -0.034 0.000 0.807 168 P CB 0.225 32.017 31.700 0.155 0.000 1.150 169 A N 1.292 124.018 122.820 -0.157 0.000 1.978 169 A HA -0.188 4.133 4.320 0.002 0.000 0.220 169 A C 2.312 179.758 177.584 -0.230 0.000 1.170 169 A CA 1.474 53.425 52.037 -0.143 0.000 0.636 169 A CB -1.102 17.824 19.000 -0.124 0.000 0.810 169 A HN 0.127 nan 8.150 nan 0.000 0.448 170 K N -1.518 118.602 120.400 -0.467 0.000 2.283 170 K HA -0.086 4.236 4.320 0.002 0.000 0.202 170 K C -0.535 175.897 176.600 -0.280 0.000 1.048 170 K CA 0.261 56.235 56.287 -0.521 0.000 0.948 170 K CB -0.162 31.715 32.500 -1.038 0.000 0.742 170 K HN 0.531 nan 8.250 nan 0.000 0.458 171 Y N 0.943 121.199 120.300 -0.073 0.000 2.411 171 Y HA 0.047 4.598 4.550 0.002 0.000 0.333 171 Y C -1.467 174.421 175.900 -0.020 0.000 1.186 171 Y CA -2.738 55.360 58.100 -0.003 0.000 1.381 171 Y CB 0.136 38.624 38.460 0.046 0.000 1.273 171 Y HN 0.048 nan 8.280 nan 0.000 0.546 172 P HA -0.175 nan 4.420 nan 0.000 0.218 172 P C 1.278 178.615 177.300 0.062 0.000 1.148 172 P CA 2.011 65.155 63.100 0.074 0.000 0.822 172 P CB 0.049 31.782 31.700 0.054 0.000 0.784 173 S N -1.792 113.953 115.700 0.075 0.000 2.481 173 S HA 0.014 4.485 4.470 0.002 0.000 0.231 173 S C 0.888 175.521 174.600 0.055 0.000 0.996 173 S CA 0.200 58.428 58.200 0.047 0.000 0.942 173 S CB -1.015 62.200 63.200 0.024 0.000 0.768 173 S HN -0.087 nan 8.310 nan 0.000 0.520 174 V N 2.164 122.125 119.914 0.079 0.000 2.532 174 V HA 0.421 4.542 4.120 0.002 0.000 0.295 174 V C 0.030 176.145 176.094 0.035 0.000 1.041 174 V CA -1.021 61.317 62.300 0.063 0.000 0.926 174 V CB 1.553 33.431 31.823 0.092 0.000 0.992 174 V HN 0.380 nan 8.190 nan 0.000 0.457 175 I N 3.793 124.382 120.570 0.031 0.000 2.396 175 I HA 0.441 4.612 4.170 0.002 0.000 0.289 175 I C 0.619 176.743 176.117 0.011 0.000 1.056 175 I CA 0.052 61.365 61.300 0.021 0.000 1.365 175 I CB 1.049 39.069 38.000 0.032 0.000 1.407 175 I HN 0.691 nan 8.210 nan 0.000 0.509 176 A N 7.286 130.100 122.820 -0.009 0.000 2.260 176 A HA 0.652 4.974 4.320 0.002 0.000 0.308 176 A C -0.412 177.162 177.584 -0.016 0.000 1.254 176 A CA -0.433 51.587 52.037 -0.029 0.000 0.874 176 A CB 0.665 19.620 19.000 -0.075 0.000 1.153 176 A HN 0.491 nan 8.150 nan 0.000 0.527 177 V N 2.931 122.846 119.914 0.002 0.000 2.384 177 V HA 0.655 4.777 4.120 0.002 0.000 0.287 177 V C 0.915 177.021 176.094 0.020 0.000 1.020 177 V CA -0.137 62.175 62.300 0.021 0.000 0.850 177 V CB 1.286 33.139 31.823 0.050 0.000 0.987 177 V HN 1.075 nan 8.190 nan 0.000 0.436 178 G N 2.771 111.574 108.800 0.006 0.000 2.511 178 G HA2 0.742 4.703 3.960 0.002 0.000 0.316 178 G HA3 0.742 4.703 3.960 0.002 0.000 0.316 178 G C -0.560 174.350 174.900 0.016 0.000 1.210 178 G CA -0.317 44.778 45.100 -0.008 0.000 0.969 178 G HN 1.089 nan 8.290 nan 0.000 0.492 179 A N -0.650 122.167 122.820 -0.006 0.000 2.342 179 A HA 0.757 5.079 4.320 0.002 0.000 0.323 179 A C -0.004 177.546 177.584 -0.057 0.000 1.125 179 A CA -0.443 51.601 52.037 0.012 0.000 0.785 179 A CB 1.424 20.493 19.000 0.115 0.000 1.221 179 A HN 1.794 nan 8.150 nan 0.000 0.463 180 V N -0.046 119.873 119.914 0.008 0.000 3.103 180 V HA 0.821 4.942 4.120 0.002 0.000 0.318 180 V C -0.249 175.890 176.094 0.076 0.000 1.114 180 V CA -0.685 61.634 62.300 0.032 0.000 1.020 180 V CB 1.597 33.476 31.823 0.094 0.000 1.085 180 V HN 0.956 nan 8.190 nan 0.000 0.446 181 D N 0.621 121.062 120.400 0.069 0.000 2.511 181 D HA 0.294 4.936 4.640 0.002 0.000 0.276 181 D C 1.376 177.726 176.300 0.083 0.000 1.220 181 D CA 0.161 54.217 54.000 0.093 0.000 1.077 181 D CB 0.597 41.410 40.800 0.022 0.000 1.126 181 D HN 0.749 nan 8.370 nan 0.000 0.583 182 S N -1.340 114.288 115.700 -0.120 0.000 2.447 182 S HA -0.145 4.326 4.470 0.002 0.000 0.233 182 S C 1.576 176.125 174.600 -0.084 0.000 1.006 182 S CA 0.902 58.960 58.200 -0.237 0.000 0.957 182 S CB -0.922 61.840 63.200 -0.730 0.000 0.773 182 S HN 0.553 nan 8.310 nan 0.000 0.507 183 S N 1.166 116.832 115.700 -0.056 0.000 2.605 183 S HA 0.225 4.696 4.470 0.002 0.000 0.217 183 S C 0.462 175.065 174.600 0.005 0.000 0.958 183 S CA -0.006 58.178 58.200 -0.026 0.000 0.919 183 S CB -0.560 62.622 63.200 -0.030 0.000 0.780 183 S HN 0.433 nan 8.310 nan 0.000 0.507 184 N N 0.192 118.912 118.700 0.032 0.000 2.878 184 N HA -0.155 4.586 4.740 0.002 0.000 0.247 184 N C -0.276 175.296 175.510 0.104 0.000 1.021 184 N CA 1.370 54.455 53.050 0.058 0.000 0.873 184 N CB -1.436 37.066 38.487 0.024 0.000 1.128 184 N HN 0.715 nan 8.380 nan 0.000 0.571 185 Q N 1.424 121.277 119.800 0.088 0.000 2.293 185 Q HA 0.308 4.649 4.340 0.002 0.000 0.251 185 Q C 0.276 176.341 176.000 0.108 0.000 0.930 185 Q CA -0.411 55.467 55.803 0.125 0.000 0.893 185 Q CB 0.790 29.558 28.738 0.050 0.000 1.215 185 Q HN 0.284 nan 8.270 nan 0.000 0.425 186 R N 2.379 122.950 120.500 0.119 0.000 2.570 186 R HA 0.370 4.711 4.340 0.002 0.000 0.277 186 R C -0.818 175.364 176.300 -0.198 0.000 1.039 186 R CA 0.251 56.263 56.100 -0.146 0.000 1.065 186 R CB 0.283 30.313 30.300 -0.450 0.000 0.964 186 R HN 0.737 nan 8.270 nan 0.000 0.428 187 A N 2.958 125.574 122.820 -0.340 0.000 2.425 187 A HA 0.107 4.428 4.320 0.002 0.000 0.249 187 A C 1.317 178.563 177.584 -0.564 0.000 1.084 187 A CA 0.177 51.865 52.037 -0.581 0.000 0.781 187 A CB 0.590 18.845 19.000 -1.241 0.000 1.019 187 A HN 1.021 nan 8.150 nan 0.000 0.490 188 S N 1.644 117.128 115.700 -0.361 0.000 2.419 188 S HA -0.218 4.254 4.470 0.002 0.000 0.235 188 S C 1.330 175.870 174.600 -0.100 0.000 1.019 188 S CA 1.853 59.957 58.200 -0.161 0.000 0.982 188 S CB -0.817 62.363 63.200 -0.034 0.000 0.789 188 S HN 1.114 nan 8.310 nan 0.000 0.490 189 F N 1.709 121.668 119.950 0.016 0.000 2.615 189 F HA 0.439 4.967 4.527 0.002 0.000 0.297 189 F C 1.089 176.891 175.800 0.004 0.000 1.124 189 F CA -0.319 57.689 58.000 0.014 0.000 1.451 189 F CB -1.087 37.922 39.000 0.016 0.000 1.103 189 F HN 0.110 nan 8.300 nan 0.000 0.569 190 S N 1.376 116.944 115.700 -0.220 0.000 2.525 190 S HA 0.133 4.604 4.470 0.002 0.000 0.285 190 S C 0.534 175.116 174.600 -0.031 0.000 1.283 190 S CA -0.413 57.742 58.200 -0.075 0.000 1.072 190 S CB -0.056 63.002 63.200 -0.235 0.000 0.867 190 S HN 0.377 nan 8.310 nan 0.000 0.492 191 S N 2.582 118.278 115.700 -0.006 0.000 2.573 191 S HA 0.347 4.818 4.470 0.002 0.000 0.277 191 S C 0.013 174.513 174.600 -0.168 0.000 1.346 191 S CA -0.278 57.883 58.200 -0.067 0.000 1.034 191 S CB 0.631 63.788 63.200 -0.071 0.000 0.879 191 S HN 0.831 nan 8.310 nan 0.000 0.528 192 V N -0.762 118.997 119.914 -0.257 0.000 3.040 192 V HA 1.100 5.221 4.120 0.002 0.000 0.312 192 V C 0.071 175.669 176.094 -0.828 0.000 1.115 192 V CA -0.091 61.896 62.300 -0.521 0.000 0.998 192 V CB 1.325 32.855 31.823 -0.489 0.000 1.042 192 V HN 1.210 nan 8.190 nan 0.000 0.433 193 G N 1.874 109.874 108.800 -1.334 0.000 2.350 193 G HA2 0.379 4.341 3.960 0.002 0.000 0.304 193 G HA3 0.379 4.341 3.960 0.002 0.000 0.304 193 G C -2.873 171.518 174.900 -0.849 0.000 1.421 193 G CA 0.093 44.352 45.100 -1.402 0.000 0.934 193 G HN 0.600 nan 8.290 nan 0.000 0.632 194 P HA 0.030 nan 4.420 nan 0.000 0.226 194 P C 0.909 178.114 177.300 -0.159 0.000 1.153 194 P CA 1.179 64.175 63.100 -0.173 0.000 0.777 194 P CB 0.232 31.910 31.700 -0.036 0.000 0.794 195 E N -0.713 119.361 120.200 -0.211 0.000 2.481 195 E HA 0.044 4.395 4.350 0.002 0.000 0.195 195 E C 0.614 177.120 176.600 -0.157 0.000 1.047 195 E CA -0.146 56.156 56.400 -0.162 0.000 0.867 195 E CB -0.636 28.949 29.700 -0.191 0.000 0.858 195 E HN 0.160 nan 8.360 nan 0.000 0.513 196 L N 1.485 122.592 121.223 -0.194 0.000 2.410 196 L HA 0.058 4.399 4.340 0.002 0.000 0.273 196 L C 0.422 177.245 176.870 -0.079 0.000 1.144 196 L CA 0.551 55.303 54.840 -0.146 0.000 0.863 196 L CB 0.665 42.604 42.059 -0.201 0.000 1.140 196 L HN -0.073 nan 8.230 nan 0.000 0.463 197 D N 3.686 124.059 120.400 -0.044 0.000 2.468 197 D HA 0.098 4.740 4.640 0.002 0.000 0.243 197 D C 0.212 176.519 176.300 0.011 0.000 0.994 197 D CA 1.391 55.383 54.000 -0.013 0.000 0.932 197 D CB 0.354 41.151 40.800 -0.006 0.000 1.078 197 D HN 0.415 nan 8.370 nan 0.000 0.473 198 V N -2.396 117.529 119.914 0.018 0.000 3.182 198 V HA 0.625 4.746 4.120 0.002 0.000 0.308 198 V C -0.975 175.144 176.094 0.042 0.000 1.240 198 V CA -1.053 61.270 62.300 0.038 0.000 1.063 198 V CB 2.655 34.503 31.823 0.041 0.000 1.076 198 V HN -0.155 nan 8.190 nan 0.000 0.446 199 M N 1.360 120.996 119.600 0.059 0.000 2.602 199 M HA 0.961 5.442 4.480 0.002 0.000 0.312 199 M C -0.222 176.101 176.300 0.038 0.000 1.181 199 M CA -0.401 54.934 55.300 0.058 0.000 0.910 199 M CB 1.755 34.420 32.600 0.109 0.000 1.723 199 M HN 1.355 nan 8.290 nan 0.000 0.459 200 A N 1.924 124.751 122.820 0.012 0.000 2.609 200 A HA 0.885 5.206 4.320 0.002 0.000 0.291 200 A C -2.902 174.607 177.584 -0.125 0.000 1.096 200 A CA -1.394 50.604 52.037 -0.065 0.000 0.684 200 A CB 1.270 20.246 19.000 -0.039 0.000 1.282 200 A HN 0.505 nan 8.150 nan 0.000 0.412 201 P HA 0.277 nan 4.420 nan 0.000 0.264 201 P C 0.690 177.898 177.300 -0.153 0.000 1.193 201 P CA 0.997 63.952 63.100 -0.241 0.000 0.763 201 P CB 0.698 32.117 31.700 -0.468 0.000 0.810 202 G N 1.648 110.496 108.800 0.080 0.000 4.399 202 G HA2 0.243 4.205 3.960 0.002 0.000 0.268 202 G HA3 0.243 4.205 3.960 0.002 0.000 0.268 202 G C -0.583 174.508 174.900 0.319 0.000 1.038 202 G CA 0.087 45.309 45.100 0.204 0.000 0.811 202 G HN 0.402 nan 8.290 nan 0.000 0.408 203 V N 1.100 121.208 119.914 0.323 0.000 2.495 203 V HA 0.495 4.616 4.120 0.002 0.000 0.298 203 V C 0.575 176.877 176.094 0.348 0.000 1.031 203 V CA -0.360 62.147 62.300 0.345 0.000 0.871 203 V CB 1.399 33.391 31.823 0.283 0.000 0.988 203 V HN 0.409 nan 8.190 nan 0.000 0.432 204 S N 4.303 120.160 115.700 0.261 0.000 3.524 204 S HA -0.132 4.339 4.470 0.002 0.000 0.377 204 S C -0.048 174.728 174.600 0.294 0.000 0.949 204 S CA 0.125 58.471 58.200 0.244 0.000 1.264 204 S CB -1.180 62.153 63.200 0.223 0.000 0.918 204 S HN 0.487 nan 8.310 nan 0.000 0.517 205 I N 1.184 121.900 120.570 0.243 0.000 2.352 205 I HA 0.189 4.360 4.170 0.002 0.000 0.290 205 I C 1.141 177.401 176.117 0.238 0.000 1.036 205 I CA -0.822 60.596 61.300 0.197 0.000 1.336 205 I CB 0.694 38.829 38.000 0.226 0.000 1.407 205 I HN 0.569 nan 8.210 nan 0.000 0.497 206 C N 6.335 125.719 119.300 0.139 0.000 2.514 206 C HA 0.633 5.095 4.460 0.002 0.000 0.392 206 C C 0.747 175.717 174.990 -0.033 0.000 1.294 206 C CA 0.310 59.402 59.018 0.124 0.000 1.957 206 C CB 0.096 27.894 27.740 0.096 0.000 2.541 206 C HN 0.960 nan 8.230 nan 0.000 0.569 207 S N 2.370 117.992 115.700 -0.130 0.000 2.727 207 S HA 0.669 5.140 4.470 0.002 0.000 0.278 207 S C -0.444 174.078 174.600 -0.130 0.000 1.186 207 S CA 0.041 58.031 58.200 -0.351 0.000 0.836 207 S CB 1.274 63.915 63.200 -0.930 0.000 1.186 207 S HN 0.999 nan 8.310 nan 0.000 0.499 208 T N 1.387 115.819 114.554 -0.204 0.000 2.919 208 T HA 0.594 4.946 4.350 0.002 0.000 0.302 208 T C -0.106 174.495 174.700 -0.165 0.000 1.031 208 T CA -0.290 61.630 62.100 -0.299 0.000 1.127 208 T CB -0.153 68.332 68.868 -0.637 0.000 0.952 208 T HN 0.477 nan 8.240 nan 0.000 0.540 209 L N 2.599 123.764 121.223 -0.097 0.000 2.333 209 L HA 0.548 4.890 4.340 0.002 0.000 0.263 209 L C -2.484 174.422 176.870 0.061 0.000 1.014 209 L CA -3.136 51.717 54.840 0.022 0.000 0.820 209 L CB 2.377 44.470 42.059 0.057 0.000 1.352 209 L HN 0.401 nan 8.230 nan 0.000 0.421 210 P HA 0.122 nan 4.420 nan 0.000 0.269 210 P C 0.268 177.575 177.300 0.011 0.000 1.215 210 P CA 0.402 63.539 63.100 0.061 0.000 0.780 210 P CB 0.565 32.289 31.700 0.040 0.000 0.898 211 G N 1.975 110.761 108.800 -0.024 0.000 2.212 211 G HA2 -0.290 3.672 3.960 0.002 0.000 0.255 211 G HA3 -0.290 3.672 3.960 0.002 0.000 0.255 211 G C 0.388 175.188 174.900 -0.166 0.000 1.062 211 G CA 0.107 45.160 45.100 -0.078 0.000 0.815 211 G HN 0.763 nan 8.290 nan 0.000 0.497 212 N N -1.368 117.119 118.700 -0.356 0.000 2.705 212 N HA -0.185 4.556 4.740 0.002 0.000 0.255 212 N C 0.310 175.576 175.510 -0.406 0.000 1.008 212 N CA 2.164 54.828 53.050 -0.644 0.000 0.742 212 N CB -0.731 37.519 38.487 -0.394 0.000 0.906 212 N HN 0.988 nan 8.380 nan 0.000 0.541 213 K N -0.053 120.146 120.400 -0.335 0.000 2.349 213 K HA 0.644 4.966 4.320 0.002 0.000 0.243 213 K C -1.048 175.260 176.600 -0.488 0.000 1.058 213 K CA -0.622 55.532 56.287 -0.222 0.000 0.871 213 K CB 1.209 33.675 32.500 -0.058 0.000 1.337 213 K HN 0.108 nan 8.250 nan 0.000 0.469 214 Y N -1.285 119.091 120.300 0.126 0.000 2.544 214 Y HA 0.597 5.149 4.550 0.002 0.000 0.342 214 Y C 0.030 175.992 175.900 0.103 0.000 1.062 214 Y CA -0.838 57.325 58.100 0.105 0.000 1.023 214 Y CB 2.834 41.341 38.460 0.078 0.000 1.308 214 Y HN 0.732 nan 8.280 nan 0.000 0.457 215 G N 0.178 109.140 108.800 0.270 0.000 2.576 215 G HA2 0.660 4.622 3.960 0.002 0.000 0.290 215 G HA3 0.660 4.622 3.960 0.002 0.000 0.290 215 G C -1.976 173.099 174.900 0.290 0.000 1.442 215 G CA -0.491 44.742 45.100 0.221 0.000 0.792 215 G HN 0.766 nan 8.290 nan 0.000 0.491 216 A N 0.158 123.103 122.820 0.208 0.000 2.303 216 A HA 0.897 5.219 4.320 0.002 0.000 0.317 216 A C -0.049 177.587 177.584 0.086 0.000 1.149 216 A CA -0.420 51.748 52.037 0.218 0.000 0.822 216 A CB 1.082 20.183 19.000 0.169 0.000 1.131 216 A HN 0.620 nan 8.150 nan 0.000 0.493 217 K N 0.554 120.965 120.400 0.018 0.000 2.508 217 K HA 0.623 4.944 4.320 0.002 0.000 0.260 217 K C -1.258 175.333 176.600 -0.014 0.000 0.949 217 K CA -0.555 55.643 56.287 -0.149 0.000 0.834 217 K CB 2.504 34.697 32.500 -0.511 0.000 1.365 217 K HN 0.590 nan 8.250 nan 0.000 0.437 218 S N 0.021 115.692 115.700 -0.048 0.000 2.513 218 S HA 0.914 5.386 4.470 0.002 0.000 0.299 218 S C -0.705 173.786 174.600 -0.181 0.000 1.087 218 S CA -0.609 57.589 58.200 -0.002 0.000 1.012 218 S CB 1.906 65.123 63.200 0.028 0.000 1.044 218 S HN 0.887 nan 8.310 nan 0.000 0.485 219 G N 0.483 109.245 108.800 -0.063 0.000 2.350 219 G HA2 0.233 4.195 3.960 0.002 0.000 0.304 219 G HA3 0.233 4.195 3.960 0.002 0.000 0.304 219 G C 0.311 175.333 174.900 0.203 0.000 1.421 219 G CA -0.034 44.959 45.100 -0.179 0.000 0.934 219 G HN 0.705 nan 8.290 nan 0.000 0.632 220 T N -1.852 112.845 114.554 0.239 0.000 3.035 220 T HA 0.026 4.377 4.350 0.002 0.000 0.268 220 T C 2.298 177.086 174.700 0.147 0.000 1.109 220 T CA 2.156 64.382 62.100 0.210 0.000 1.119 220 T CB -0.054 68.917 68.868 0.173 0.000 0.900 220 T HN 0.498 nan 8.240 nan 0.000 0.503 221 S N 1.393 117.172 115.700 0.132 0.000 2.400 221 S HA 0.002 4.473 4.470 0.002 0.000 0.232 221 S C 1.764 176.417 174.600 0.088 0.000 1.025 221 S CA 1.341 59.621 58.200 0.134 0.000 0.993 221 S CB -0.395 62.944 63.200 0.232 0.000 0.808 221 S HN 0.385 nan 8.310 nan 0.000 0.478 222 M N 0.670 120.339 119.600 0.114 0.000 2.447 222 M HA 0.242 4.723 4.480 0.002 0.000 0.264 222 M C 2.041 178.492 176.300 0.252 0.000 1.095 222 M CA 0.604 56.002 55.300 0.162 0.000 1.125 222 M CB -0.579 32.136 32.600 0.191 0.000 1.389 222 M HN 0.297 nan 8.290 nan 0.000 0.459 223 A N -1.167 121.780 122.820 0.211 0.000 1.874 223 A HA -0.098 4.224 4.320 0.002 0.000 0.214 223 A C 2.318 180.032 177.584 0.217 0.000 1.189 223 A CA 1.784 53.942 52.037 0.202 0.000 0.615 223 A CB -1.129 17.945 19.000 0.123 0.000 0.830 223 A HN 0.401 nan 8.150 nan 0.000 0.443 224 S N 0.204 115.993 115.700 0.148 0.000 2.372 224 S HA -0.123 4.349 4.470 0.002 0.000 0.227 224 S C -0.145 174.519 174.600 0.106 0.000 1.044 224 S CA 1.925 60.193 58.200 0.113 0.000 1.050 224 S CB -0.848 62.406 63.200 0.089 0.000 0.901 224 S HN 0.496 nan 8.310 nan 0.000 0.447 225 P HA -0.036 nan 4.420 nan 0.000 0.226 225 P C 0.446 177.739 177.300 -0.012 0.000 1.153 225 P CA 1.217 64.324 63.100 0.013 0.000 0.777 225 P CB -0.295 31.374 31.700 -0.052 0.000 0.794 226 H N -0.548 118.533 119.070 0.018 0.000 2.389 226 H HA -0.052 4.505 4.556 0.002 0.000 0.299 226 H C 1.986 177.331 175.328 0.028 0.000 1.081 226 H CA 1.280 57.336 56.048 0.014 0.000 1.345 226 H CB -0.903 28.862 29.762 0.005 0.000 1.393 226 H HN -0.096 nan 8.280 nan 0.000 0.520 227 V N 0.451 120.461 119.914 0.160 0.000 2.379 227 V HA -0.177 3.944 4.120 0.002 0.000 0.245 227 V C 2.551 178.694 176.094 0.082 0.000 1.044 227 V CA 1.355 63.718 62.300 0.105 0.000 1.036 227 V CB -0.943 30.934 31.823 0.090 0.000 0.664 227 V HN 0.554 nan 8.190 nan 0.000 0.453 228 A N 0.976 123.839 122.820 0.073 0.000 1.865 228 A HA -0.146 4.175 4.320 0.002 0.000 0.217 228 A C 2.440 180.059 177.584 0.058 0.000 1.191 228 A CA 2.171 54.246 52.037 0.063 0.000 0.623 228 A CB -1.376 17.659 19.000 0.057 0.000 0.826 228 A HN 0.518 nan 8.150 nan 0.000 0.444 229 G N -0.732 108.096 108.800 0.046 0.000 2.422 229 G HA2 0.002 3.963 3.960 0.002 0.000 0.218 229 G HA3 0.002 3.963 3.960 0.002 0.000 0.218 229 G C 1.720 176.657 174.900 0.061 0.000 1.146 229 G CA 1.502 46.628 45.100 0.044 0.000 0.769 229 G HN 0.846 nan 8.290 nan 0.000 0.547 230 A N 1.151 124.012 122.820 0.068 0.000 1.933 230 A HA 0.273 4.594 4.320 0.002 0.000 0.218 230 A C 2.808 180.431 177.584 0.065 0.000 1.175 230 A CA 2.188 54.265 52.037 0.067 0.000 0.628 230 A CB -0.729 18.315 19.000 0.074 0.000 0.814 230 A HN 0.768 nan 8.150 nan 0.000 0.444 231 A N -0.176 122.687 122.820 0.071 0.000 1.933 231 A HA 0.176 4.497 4.320 0.002 0.000 0.218 231 A C 2.476 180.098 177.584 0.065 0.000 1.175 231 A CA 1.994 54.077 52.037 0.077 0.000 0.628 231 A CB -0.918 18.129 19.000 0.078 0.000 0.814 231 A HN 1.027 nan 8.150 nan 0.000 0.444 232 A N -0.281 122.575 122.820 0.060 0.000 1.930 232 A HA 0.017 4.339 4.320 0.002 0.000 0.217 232 A C 2.153 179.763 177.584 0.042 0.000 1.175 232 A CA 1.361 53.430 52.037 0.054 0.000 0.627 232 A CB -0.542 18.495 19.000 0.061 0.000 0.815 232 A HN 0.468 nan 8.150 nan 0.000 0.443 233 L N -0.634 120.616 121.223 0.044 0.000 2.017 233 L HA -0.188 4.154 4.340 0.002 0.000 0.208 233 L C 2.499 179.333 176.870 -0.061 0.000 1.073 233 L CA 1.352 56.209 54.840 0.028 0.000 0.745 233 L CB -0.579 41.509 42.059 0.048 0.000 0.894 233 L HN 0.365 nan 8.230 nan 0.000 0.432 234 I N -0.163 120.381 120.570 -0.043 0.000 2.163 234 I HA -0.342 3.829 4.170 0.002 0.000 0.243 234 I C 2.433 178.458 176.117 -0.154 0.000 1.085 234 I CA 1.509 62.752 61.300 -0.095 0.000 1.347 234 I CB -0.270 37.756 38.000 0.042 0.000 1.044 234 I HN 0.212 nan 8.210 nan 0.000 0.408 235 L N 0.362 121.554 121.223 -0.052 0.000 2.191 235 L HA -0.191 4.150 4.340 0.002 0.000 0.212 235 L C 2.701 179.526 176.870 -0.075 0.000 1.103 235 L CA 1.512 56.329 54.840 -0.037 0.000 0.769 235 L CB -0.602 41.476 42.059 0.031 0.000 0.908 235 L HN 0.394 nan 8.230 nan 0.000 0.438 236 S N -0.695 114.963 115.700 -0.071 0.000 2.428 236 S HA -0.192 4.279 4.470 0.002 0.000 0.230 236 S C 1.955 176.494 174.600 -0.102 0.000 1.014 236 S CA 0.839 59.027 58.200 -0.020 0.000 0.957 236 S CB -0.097 63.144 63.200 0.068 0.000 0.784 236 S HN 0.398 nan 8.310 nan 0.000 0.499 237 K N 0.598 120.746 120.400 -0.419 0.000 2.166 237 K HA 0.032 4.354 4.320 0.002 0.000 0.201 237 K C 0.033 176.118 176.600 -0.859 0.000 1.052 237 K CA 0.658 56.403 56.287 -0.905 0.000 0.969 237 K CB 0.141 31.745 32.500 -1.493 0.000 0.761 237 K HN 0.443 nan 8.250 nan 0.000 0.459 238 H N 0.544 119.295 119.070 -0.533 0.000 2.448 238 H HA 0.170 4.728 4.556 0.002 0.000 0.237 238 H C -2.211 172.920 175.328 -0.327 0.000 1.391 238 H CA -1.845 53.828 56.048 -0.625 0.000 1.477 238 H CB 1.577 30.363 29.762 -1.627 0.000 1.520 238 H HN 0.190 nan 8.280 nan 0.000 0.502 239 P HA -0.101 nan 4.420 nan 0.000 0.225 239 P C 0.796 178.138 177.300 0.069 0.000 1.148 239 P CA 0.860 63.964 63.100 0.005 0.000 0.779 239 P CB 0.622 32.324 31.700 0.003 0.000 0.780 240 N N -1.804 116.962 118.700 0.109 0.000 2.280 240 N HA -0.003 4.738 4.740 0.002 0.000 0.192 240 N C 0.165 175.844 175.510 0.282 0.000 1.109 240 N CA 0.069 53.217 53.050 0.163 0.000 0.855 240 N CB -0.141 38.430 38.487 0.140 0.000 0.974 240 N HN 0.141 nan 8.380 nan 0.000 0.482 241 W N 2.625 123.946 121.300 0.036 0.000 2.158 241 W HA 0.080 4.741 4.660 0.002 0.000 0.339 241 W C 1.392 177.913 176.519 0.003 0.000 1.294 241 W CA -0.759 56.588 57.345 0.003 0.000 1.231 241 W CB -0.007 29.448 29.460 -0.008 0.000 1.143 241 W HN -0.125 nan 8.180 nan 0.000 0.571 242 T N 0.028 114.673 114.554 0.152 0.000 2.816 242 T HA 0.068 4.419 4.350 0.002 0.000 0.282 242 T C 1.283 176.032 174.700 0.082 0.000 0.993 242 T CA -0.301 61.844 62.100 0.075 0.000 0.994 242 T CB 0.768 69.638 68.868 0.004 0.000 1.025 242 T HN 0.454 nan 8.240 nan 0.000 0.529 243 N N 0.811 119.545 118.700 0.056 0.000 2.205 243 N HA -0.139 4.602 4.740 0.002 0.000 0.186 243 N C 1.501 177.027 175.510 0.027 0.000 1.015 243 N CA 1.862 54.944 53.050 0.053 0.000 0.862 243 N CB -1.677 36.832 38.487 0.036 0.000 0.986 243 N HN 0.682 nan 8.380 nan 0.000 0.429 244 T N 1.164 115.713 114.554 -0.008 0.000 2.746 244 T HA -0.120 4.231 4.350 0.002 0.000 0.267 244 T C 1.889 176.539 174.700 -0.084 0.000 1.039 244 T CA 1.436 63.511 62.100 -0.041 0.000 1.142 244 T CB -0.234 68.599 68.868 -0.058 0.000 0.866 244 T HN 0.383 nan 8.240 nan 0.000 0.444 245 Q N 0.248 119.967 119.800 -0.135 0.000 2.079 245 Q HA -0.049 4.292 4.340 0.002 0.000 0.200 245 Q C 2.595 178.483 176.000 -0.186 0.000 0.974 245 Q CA 1.052 56.660 55.803 -0.325 0.000 0.840 245 Q CB -0.392 27.970 28.738 -0.627 0.000 0.898 245 Q HN 0.330 nan 8.270 nan 0.000 0.430 246 V N 1.018 120.974 119.914 0.070 0.000 2.295 246 V HA -0.300 3.821 4.120 0.002 0.000 0.246 246 V C 2.367 178.523 176.094 0.105 0.000 1.049 246 V CA 2.122 64.556 62.300 0.222 0.000 1.024 246 V CB -0.625 31.330 31.823 0.221 0.000 0.648 246 V HN 0.338 nan 8.190 nan 0.000 0.447 247 R N 0.033 120.562 120.500 0.048 0.000 2.080 247 R HA -0.214 4.127 4.340 0.002 0.000 0.236 247 R C 2.636 178.938 176.300 0.004 0.000 1.137 247 R CA 2.122 58.239 56.100 0.028 0.000 0.943 247 R CB -0.590 29.720 30.300 0.016 0.000 0.846 247 R HN 0.479 nan 8.270 nan 0.000 0.431 248 S N -0.461 115.215 115.700 -0.040 0.000 2.370 248 S HA -0.160 4.312 4.470 0.002 0.000 0.226 248 S C 2.030 176.603 174.600 -0.046 0.000 1.033 248 S CA 1.838 60.003 58.200 -0.060 0.000 1.011 248 S CB -0.364 62.768 63.200 -0.114 0.000 0.852 248 S HN 0.490 nan 8.310 nan 0.000 0.457 249 S N 0.409 116.081 115.700 -0.046 0.000 2.368 249 S HA 0.030 4.501 4.470 0.002 0.000 0.225 249 S C 1.830 176.465 174.600 0.059 0.000 1.030 249 S CA 1.302 59.513 58.200 0.017 0.000 0.999 249 S CB -0.530 62.737 63.200 0.112 0.000 0.844 249 S HN 0.578 nan 8.310 nan 0.000 0.459 250 L N 0.858 122.122 121.223 0.069 0.000 2.046 250 L HA -0.087 4.255 4.340 0.002 0.000 0.208 250 L C 2.669 179.564 176.870 0.042 0.000 1.077 250 L CA 1.596 56.474 54.840 0.064 0.000 0.747 250 L CB -0.478 41.622 42.059 0.068 0.000 0.896 250 L HN 0.373 nan 8.230 nan 0.000 0.432 251 E N -0.212 120.004 120.200 0.028 0.000 2.107 251 E HA -0.144 4.207 4.350 0.002 0.000 0.191 251 E C 1.662 178.271 176.600 0.015 0.000 0.982 251 E CA 0.776 57.188 56.400 0.020 0.000 0.809 251 E CB -0.003 29.703 29.700 0.011 0.000 0.756 251 E HN 0.463 nan 8.360 nan 0.000 0.459 252 N N 0.227 118.932 118.700 0.008 0.000 2.494 252 N HA -0.065 4.676 4.740 0.002 0.000 0.182 252 N C 1.179 176.695 175.510 0.011 0.000 1.076 252 N CA 1.202 54.254 53.050 0.002 0.000 0.908 252 N CB 0.298 38.776 38.487 -0.014 0.000 0.967 252 N HN 0.200 nan 8.380 nan 0.000 0.449 253 T N -3.051 111.517 114.554 0.023 0.000 3.200 253 T HA 0.102 4.454 4.350 0.002 0.000 0.284 253 T C 0.619 175.335 174.700 0.026 0.000 1.009 253 T CA -0.556 61.560 62.100 0.026 0.000 0.907 253 T CB -0.446 68.446 68.868 0.040 0.000 1.120 253 T HN 0.077 nan 8.240 nan 0.000 0.534 254 T N 0.733 115.301 114.554 0.024 0.000 2.855 254 T HA 0.280 4.632 4.350 0.002 0.000 0.314 254 T C 0.162 174.870 174.700 0.014 0.000 1.077 254 T CA -0.229 61.885 62.100 0.024 0.000 1.095 254 T CB 0.429 69.313 68.868 0.027 0.000 0.987 254 T HN 0.154 nan 8.240 nan 0.000 0.546 255 T N 3.162 117.723 114.554 0.010 0.000 2.729 255 T HA 0.249 4.600 4.350 0.002 0.000 0.296 255 T C 0.413 175.103 174.700 -0.017 0.000 0.928 255 T CA -0.590 61.508 62.100 -0.004 0.000 1.045 255 T CB 0.231 69.097 68.868 -0.004 0.000 0.902 255 T HN 0.480 nan 8.240 nan 0.000 0.500 256 K N 3.245 123.628 120.400 -0.028 0.000 2.350 256 K HA 0.268 4.589 4.320 0.002 0.000 0.279 256 K C 0.571 177.102 176.600 -0.115 0.000 1.027 256 K CA -0.190 56.067 56.287 -0.049 0.000 0.969 256 K CB 0.778 33.256 32.500 -0.037 0.000 0.954 256 K HN 0.533 nan 8.250 nan 0.000 0.474 257 L N 0.789 121.884 121.223 -0.213 0.000 2.840 257 L HA 0.264 4.605 4.340 0.002 0.000 0.249 257 L C 0.866 177.312 176.870 -0.707 0.000 1.119 257 L CA -0.206 54.363 54.840 -0.452 0.000 0.930 257 L CB 0.883 42.626 42.059 -0.528 0.000 1.295 257 L HN 0.937 nan 8.230 nan 0.000 0.534 258 G N -0.423 108.067 108.800 -0.517 0.000 2.336 258 G HA2 0.009 3.970 3.960 0.002 0.000 0.286 258 G HA3 0.009 3.970 3.960 0.002 0.000 0.286 258 G C -1.990 172.962 174.900 0.086 0.000 1.269 258 G CA -0.731 44.209 45.100 -0.266 0.000 0.873 258 G HN -0.088 nan 8.290 nan 0.000 0.494 259 D N -0.305 120.257 120.400 0.269 0.000 2.443 259 D HA 0.347 4.989 4.640 0.002 0.000 0.239 259 D C 1.999 178.522 176.300 0.373 0.000 1.136 259 D CA 0.964 55.144 54.000 0.300 0.000 0.879 259 D CB 1.133 42.131 40.800 0.330 0.000 1.195 259 D HN 0.604 nan 8.370 nan 0.000 0.443 260 S N 2.914 118.759 115.700 0.242 0.000 2.442 260 S HA -0.222 4.249 4.470 0.002 0.000 0.236 260 S C 1.861 176.558 174.600 0.162 0.000 1.007 260 S CA 0.326 58.638 58.200 0.187 0.000 0.965 260 S CB -0.490 62.778 63.200 0.113 0.000 0.773 260 S HN 0.632 nan 8.310 nan 0.000 0.504 261 F N 1.052 121.009 119.950 0.012 0.000 2.293 261 F HA 0.068 4.597 4.527 0.002 0.000 0.300 261 F C 1.599 177.138 175.800 -0.434 0.000 1.086 261 F CA 0.984 58.857 58.000 -0.212 0.000 1.375 261 F CB -0.059 38.773 39.000 -0.280 0.000 1.045 261 F HN 0.169 nan 8.300 nan 0.000 0.516 262 Y N -3.149 117.259 120.300 0.180 0.000 2.522 262 Y HA 0.085 4.636 4.550 0.002 0.000 0.277 262 Y C 0.939 176.658 175.900 -0.301 0.000 1.104 262 Y CA 0.609 58.657 58.100 -0.087 0.000 1.260 262 Y CB -0.177 38.224 38.460 -0.099 0.000 1.151 262 Y HN -0.035 nan 8.280 nan 0.000 0.539 263 Y N -0.770 119.612 120.300 0.137 0.000 2.500 263 Y HA 0.414 4.965 4.550 0.002 0.000 0.246 263 Y C 1.610 177.526 175.900 0.026 0.000 1.146 263 Y CA -0.146 57.995 58.100 0.069 0.000 1.230 263 Y CB 0.417 38.924 38.460 0.078 0.000 1.214 263 Y HN 0.104 nan 8.280 nan 0.000 0.526 264 G N 1.209 110.089 108.800 0.133 0.000 2.582 264 G HA2 -0.434 3.528 3.960 0.002 0.000 0.288 264 G HA3 -0.434 3.528 3.960 0.002 0.000 0.288 264 G C 0.877 175.836 174.900 0.097 0.000 1.247 264 G CA 0.720 45.860 45.100 0.068 0.000 0.972 264 G HN 0.269 nan 8.290 nan 0.000 0.557 265 K N 1.670 122.110 120.400 0.066 0.000 2.439 265 K HA 0.444 4.765 4.320 0.002 0.000 0.197 265 K C 1.395 178.029 176.600 0.057 0.000 1.041 265 K CA 1.898 58.216 56.287 0.053 0.000 0.970 265 K CB -0.279 32.242 32.500 0.035 0.000 0.773 265 K HN 1.981 nan 8.250 nan 0.000 0.479 266 G N -0.103 108.749 108.800 0.087 0.000 2.352 266 G HA2 -0.143 3.819 3.960 0.002 0.000 0.324 266 G HA3 -0.143 3.819 3.960 0.002 0.000 0.324 266 G C -1.853 173.093 174.900 0.077 0.000 1.249 266 G CA -0.650 44.496 45.100 0.077 0.000 1.053 266 G HN 0.089 nan 8.290 nan 0.000 0.492 267 L N 1.535 122.791 121.223 0.056 0.000 2.319 267 L HA 0.690 5.031 4.340 0.002 0.000 0.280 267 L C 1.186 178.079 176.870 0.038 0.000 1.099 267 L CA -0.574 54.296 54.840 0.049 0.000 0.828 267 L CB 0.450 42.533 42.059 0.041 0.000 1.150 267 L HN 0.876 nan 8.230 nan 0.000 0.442 268 I N 2.082 122.676 120.570 0.040 0.000 2.813 268 I HA 0.240 4.411 4.170 0.002 0.000 0.287 268 I C -0.096 176.042 176.117 0.036 0.000 1.196 268 I CA 0.172 61.496 61.300 0.041 0.000 1.421 268 I CB 0.329 38.359 38.000 0.050 0.000 1.365 268 I HN 0.743 nan 8.210 nan 0.000 0.591 269 N N 4.954 123.676 118.700 0.036 0.000 2.576 269 N HA 0.157 4.899 4.740 0.002 0.000 0.269 269 N C -0.054 175.477 175.510 0.035 0.000 1.058 269 N CA -0.573 52.496 53.050 0.031 0.000 0.860 269 N CB 1.873 40.375 38.487 0.027 0.000 1.249 269 N HN 0.686 nan 8.380 nan 0.000 0.525 270 V N 3.623 123.555 119.914 0.029 0.000 2.667 270 V HA -0.112 4.009 4.120 0.002 0.000 0.252 270 V C 2.158 178.263 176.094 0.019 0.000 1.065 270 V CA 1.984 64.301 62.300 0.029 0.000 1.083 270 V CB -0.232 31.604 31.823 0.021 0.000 0.692 270 V HN 0.763 nan 8.190 nan 0.000 0.468 271 Q N -0.168 119.639 119.800 0.011 0.000 2.050 271 Q HA -0.183 4.158 4.340 0.002 0.000 0.202 271 Q C 2.208 178.225 176.000 0.028 0.000 0.980 271 Q CA 2.172 57.981 55.803 0.010 0.000 0.840 271 Q CB -0.328 28.414 28.738 0.007 0.000 0.898 271 Q HN 0.703 nan 8.270 nan 0.000 0.424 272 A N 0.628 123.469 122.820 0.034 0.000 1.898 272 A HA -0.048 4.274 4.320 0.002 0.000 0.216 272 A C 2.261 179.887 177.584 0.069 0.000 1.181 272 A CA 1.526 53.590 52.037 0.046 0.000 0.620 272 A CB -0.885 18.137 19.000 0.038 0.000 0.819 272 A HN 0.550 nan 8.150 nan 0.000 0.442 273 A N -0.232 122.633 122.820 0.075 0.000 1.972 273 A HA 0.206 4.528 4.320 0.002 0.000 0.219 273 A C 2.327 180.012 177.584 0.169 0.000 1.169 273 A CA 1.805 53.913 52.037 0.118 0.000 0.635 273 A CB -0.756 18.308 19.000 0.108 0.000 0.810 273 A HN 1.051 nan 8.150 nan 0.000 0.446 274 A N -1.679 121.198 122.820 0.096 0.000 2.167 274 A HA 0.251 4.572 4.320 0.002 0.000 0.214 274 A C 0.887 178.559 177.584 0.147 0.000 1.151 274 A CA 0.858 52.930 52.037 0.058 0.000 0.735 274 A CB -0.335 18.614 19.000 -0.085 0.000 0.802 274 A HN 0.651 nan 8.150 nan 0.000 0.467 275 Q N 0.000 119.887 119.800 0.145 0.000 2.315 275 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 275 Q CA 0.000 55.897 55.803 0.157 0.000 1.022 275 Q CB 0.000 28.873 28.738 0.225 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481