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 1s01_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASF DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALDNSIG VLGVAPSASL 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 0.000 177.552 177.584 -0.054 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 2 Q N 0.585 120.357 119.800 -0.047 0.000 2.230 2 Q HA 0.708 5.049 4.340 0.002 0.000 0.253 2 Q C -0.788 175.177 176.000 -0.058 0.000 0.919 2 Q CA -0.283 55.482 55.803 -0.063 0.000 0.908 2 Q CB 1.199 29.914 28.738 -0.038 0.000 1.245 2 Q HN 0.736 nan 8.270 nan 0.000 0.437 3 S N 1.812 117.464 115.700 -0.081 0.000 2.503 3 S HA 0.503 4.975 4.470 0.002 0.000 0.301 3 S C -1.109 173.473 174.600 -0.030 0.000 1.087 3 S CA -0.718 57.452 58.200 -0.051 0.000 1.042 3 S CB 1.807 64.969 63.200 -0.064 0.000 1.043 3 S HN 0.495 nan 8.310 nan 0.000 0.489 4 V N 4.257 124.172 119.914 0.002 0.000 2.333 4 V HA 0.330 4.451 4.120 0.002 0.000 0.274 4 V C -2.238 173.877 176.094 0.034 0.000 1.028 4 V CA -1.868 60.444 62.300 0.021 0.000 0.851 4 V CB 0.588 32.434 31.823 0.038 0.000 1.000 4 V HN 0.669 nan 8.190 nan 0.000 0.456 5 P HA 0.054 nan 4.420 nan 0.000 0.266 5 P C 0.626 177.948 177.300 0.035 0.000 1.195 5 P CA -0.140 62.975 63.100 0.024 0.000 0.768 5 P CB 0.287 31.970 31.700 -0.028 0.000 0.838 6 Y N 1.434 121.773 120.300 0.064 0.000 2.102 6 Y HA -0.236 4.315 4.550 0.002 0.000 0.280 6 Y C 2.214 178.153 175.900 0.065 0.000 1.178 6 Y CA 1.874 60.006 58.100 0.054 0.000 1.146 6 Y CB -1.742 36.744 38.460 0.043 0.000 0.968 6 Y HN 0.380 nan 8.280 nan 0.000 0.504 7 G N 0.855 109.286 108.800 -0.615 0.000 2.442 7 G HA2 -0.236 3.725 3.960 0.002 0.000 0.219 7 G HA3 -0.236 3.725 3.960 0.002 0.000 0.219 7 G C 1.630 176.527 174.900 -0.005 0.000 1.141 7 G CA 1.664 46.521 45.100 -0.404 0.000 0.763 7 G HN 0.435 nan 8.290 nan 0.000 0.554 8 V N 0.904 120.857 119.914 0.065 0.000 2.343 8 V HA -0.176 3.946 4.120 0.002 0.000 0.247 8 V C 3.095 179.213 176.094 0.040 0.000 1.051 8 V CA 2.237 64.586 62.300 0.082 0.000 1.036 8 V CB -0.499 31.354 31.823 0.051 0.000 0.654 8 V HN 0.366 nan 8.190 nan 0.000 0.451 9 S N -0.944 114.779 115.700 0.039 0.000 2.368 9 S HA -0.263 4.208 4.470 0.002 0.000 0.224 9 S C 1.996 176.621 174.600 0.043 0.000 1.029 9 S CA 1.647 59.869 58.200 0.036 0.000 0.988 9 S CB -0.295 62.942 63.200 0.062 0.000 0.838 9 S HN 0.668 nan 8.310 nan 0.000 0.462 10 Q N 0.855 120.694 119.800 0.065 0.000 2.124 10 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 10 Q C 1.905 177.926 176.000 0.035 0.000 0.977 10 Q CA 1.449 57.293 55.803 0.069 0.000 0.850 10 Q CB -0.245 28.561 28.738 0.112 0.000 0.901 10 Q HN 0.794 nan 8.270 nan 0.000 0.429 11 I N -3.041 117.545 120.570 0.026 0.000 3.684 11 I HA 0.137 4.308 4.170 0.002 0.000 0.304 11 I C -0.220 175.906 176.117 0.015 0.000 1.278 11 I CA 0.180 61.495 61.300 0.026 0.000 1.272 11 I CB 0.120 38.148 38.000 0.047 0.000 1.029 11 I HN 0.053 nan 8.210 nan 0.000 0.458 12 K N 0.242 120.643 120.400 0.002 0.000 3.291 12 K HA -0.217 4.104 4.320 0.002 0.000 0.290 12 K C 1.267 177.827 176.600 -0.066 0.000 1.235 12 K CA 0.427 56.701 56.287 -0.020 0.000 0.848 12 K CB -1.929 30.569 32.500 -0.004 0.000 1.295 12 K HN 0.612 nan 8.250 nan 0.000 0.497 13 A N 0.595 123.353 122.820 -0.105 0.000 1.908 13 A HA -0.109 4.212 4.320 0.002 0.000 0.218 13 A C -0.594 176.668 177.584 -0.537 0.000 1.181 13 A CA 1.611 53.495 52.037 -0.255 0.000 0.627 13 A CB -0.782 18.098 19.000 -0.200 0.000 0.818 13 A HN 0.275 nan 8.150 nan 0.000 0.445 14 P HA -0.137 nan 4.420 nan 0.000 0.218 14 P C 1.681 178.889 177.300 -0.154 0.000 1.148 14 P CA 1.742 64.653 63.100 -0.315 0.000 0.822 14 P CB -0.080 31.561 31.700 -0.098 0.000 0.784 15 A N -0.546 122.212 122.820 -0.103 0.000 1.908 15 A HA -0.185 4.136 4.320 0.002 0.000 0.218 15 A C 2.166 179.755 177.584 0.009 0.000 1.181 15 A CA 1.503 53.524 52.037 -0.027 0.000 0.627 15 A CB -1.614 17.379 19.000 -0.012 0.000 0.818 15 A HN 0.126 nan 8.150 nan 0.000 0.445 16 L N -1.539 119.680 121.223 -0.007 0.000 2.056 16 L HA -0.196 4.145 4.340 0.002 0.000 0.207 16 L C 2.538 179.519 176.870 0.185 0.000 1.078 16 L CA 1.643 56.551 54.840 0.113 0.000 0.749 16 L CB -0.925 41.195 42.059 0.102 0.000 0.901 16 L HN 0.563 nan 8.230 nan 0.000 0.433 17 H N -0.679 118.426 119.070 0.058 0.000 2.353 17 H HA -0.157 4.400 4.556 0.002 0.000 0.300 17 H C 2.595 177.920 175.328 -0.006 0.000 1.090 17 H CA 1.258 57.321 56.048 0.024 0.000 1.327 17 H CB 0.028 29.798 29.762 0.013 0.000 1.383 17 H HN 0.407 nan 8.280 nan 0.000 0.508 18 S N 1.004 116.775 115.700 0.119 0.000 2.419 18 S HA -0.215 4.257 4.470 0.002 0.000 0.233 18 S C 1.843 176.447 174.600 0.006 0.000 1.016 18 S CA 1.261 59.490 58.200 0.049 0.000 0.974 18 S CB -0.158 63.062 63.200 0.034 0.000 0.786 18 S HN 0.507 nan 8.310 nan 0.000 0.492 19 Q N 0.505 120.308 119.800 0.005 0.000 2.389 19 Q HA 0.290 4.631 4.340 0.002 0.000 0.204 19 Q C 1.402 177.231 176.000 -0.285 0.000 0.944 19 Q CA 0.400 56.158 55.803 -0.075 0.000 0.908 19 Q CB -0.079 28.685 28.738 0.044 0.000 1.002 19 Q HN 0.819 nan 8.270 nan 0.000 0.493 20 G N 0.027 108.700 108.800 -0.211 0.000 2.134 20 G HA2 -0.234 3.727 3.960 0.002 0.000 0.209 20 G HA3 -0.234 3.727 3.960 0.002 0.000 0.209 20 G C -0.697 173.996 174.900 -0.344 0.000 0.993 20 G CA -0.536 44.398 45.100 -0.276 0.000 0.669 20 G HN 0.234 nan 8.290 nan 0.000 0.519 21 Y N 1.416 121.722 120.300 0.010 0.000 2.434 21 Y HA 0.537 5.088 4.550 0.002 0.000 0.341 21 Y C 1.358 177.296 175.900 0.063 0.000 0.965 21 Y CA -0.095 58.007 58.100 0.002 0.000 1.205 21 Y CB 1.636 40.079 38.460 -0.029 0.000 1.121 21 Y HN 0.287 nan 8.280 nan 0.000 0.507 22 T N -1.938 112.700 114.554 0.140 0.000 3.262 22 T HA 0.389 4.740 4.350 0.002 0.000 0.300 22 T C 1.126 175.850 174.700 0.040 0.000 0.959 22 T CA 0.053 62.189 62.100 0.059 0.000 0.936 22 T CB -0.020 68.793 68.868 -0.091 0.000 1.169 22 T HN 0.903 nan 8.240 nan 0.000 0.532 23 G N 1.450 110.294 108.800 0.073 0.000 2.141 23 G HA2 -0.247 3.715 3.960 0.002 0.000 0.242 23 G HA3 -0.247 3.715 3.960 0.002 0.000 0.242 23 G C 0.101 175.026 174.900 0.041 0.000 0.982 23 G CA -0.156 44.977 45.100 0.056 0.000 0.662 23 G HN 0.753 nan 8.290 nan 0.000 0.527 24 S N 0.098 115.818 115.700 0.032 0.000 2.558 24 S HA 0.298 4.769 4.470 0.002 0.000 0.293 24 S C 1.229 175.850 174.600 0.034 0.000 1.292 24 S CA 0.853 59.066 58.200 0.022 0.000 1.063 24 S CB 0.188 63.394 63.200 0.010 0.000 0.831 24 S HN 0.848 nan 8.310 nan 0.000 0.499 25 N N -1.412 117.311 118.700 0.039 0.000 2.909 25 N HA -0.158 4.583 4.740 0.002 0.000 0.242 25 N C -0.756 174.792 175.510 0.063 0.000 0.975 25 N CA 0.530 53.610 53.050 0.050 0.000 0.921 25 N CB -1.166 37.343 38.487 0.037 0.000 1.112 25 N HN 0.324 nan 8.380 nan 0.000 0.581 26 V N 1.294 121.248 119.914 0.068 0.000 2.407 26 V HA 0.214 4.336 4.120 0.002 0.000 0.278 26 V C 0.489 176.651 176.094 0.114 0.000 1.037 26 V CA -0.276 62.068 62.300 0.075 0.000 0.900 26 V CB 1.641 33.502 31.823 0.064 0.000 0.983 26 V HN 0.041 nan 8.190 nan 0.000 0.459 27 K N 3.973 124.442 120.400 0.115 0.000 2.262 27 K HA 0.582 4.903 4.320 0.002 0.000 0.282 27 K C -1.067 175.620 176.600 0.145 0.000 1.066 27 K CA -0.393 56.001 56.287 0.178 0.000 0.901 27 K CB 1.636 34.170 32.500 0.057 0.000 1.089 27 K HN 0.452 nan 8.250 nan 0.000 0.476 28 V N 2.475 122.530 119.914 0.234 0.000 2.409 28 V HA 0.411 4.532 4.120 0.002 0.000 0.291 28 V C -0.220 176.032 176.094 0.263 0.000 1.020 28 V CA -1.003 61.407 62.300 0.184 0.000 0.848 28 V CB 1.505 33.410 31.823 0.136 0.000 0.990 28 V HN 0.851 nan 8.190 nan 0.000 0.430 29 A N 4.754 127.697 122.820 0.205 0.000 2.274 29 A HA 0.739 5.060 4.320 0.002 0.000 0.309 29 A C -0.442 177.252 177.584 0.184 0.000 1.226 29 A CA -0.430 51.759 52.037 0.253 0.000 0.853 29 A CB 0.973 20.132 19.000 0.263 0.000 1.146 29 A HN 0.688 nan 8.150 nan 0.000 0.518 30 V N 4.998 125.017 119.914 0.175 0.000 2.318 30 V HA 0.207 4.328 4.120 0.002 0.000 0.271 30 V C -0.046 176.120 176.094 0.119 0.000 1.030 30 V CA -0.012 62.363 62.300 0.124 0.000 0.844 30 V CB 0.579 32.462 31.823 0.099 0.000 1.015 30 V HN 0.715 nan 8.190 nan 0.000 0.460 31 I N 5.350 125.991 120.570 0.117 0.000 2.281 31 I HA 0.435 4.606 4.170 0.002 0.000 0.293 31 I C 0.170 176.356 176.117 0.114 0.000 1.085 31 I CA 0.495 61.862 61.300 0.111 0.000 1.257 31 I CB 0.421 38.484 38.000 0.106 0.000 1.430 31 I HN 0.657 nan 8.210 nan 0.000 0.489 32 D N 2.586 123.054 120.400 0.113 0.000 3.948 32 D HA 0.071 4.712 4.640 0.002 0.000 0.338 32 D C 0.503 176.871 176.300 0.114 0.000 1.541 32 D CA -0.086 53.999 54.000 0.141 0.000 0.973 32 D CB 1.041 41.949 40.800 0.180 0.000 1.449 32 D HN 0.274 nan 8.370 nan 0.000 0.624 33 S N 0.053 115.829 115.700 0.128 0.000 2.671 33 S HA 0.497 4.969 4.470 0.002 0.000 0.220 33 S C 0.912 175.539 174.600 0.046 0.000 0.951 33 S CA 0.998 59.249 58.200 0.085 0.000 0.932 33 S CB -0.341 62.919 63.200 0.100 0.000 0.777 33 S HN 0.977 nan 8.310 nan 0.000 0.508 34 G N 0.445 109.265 108.800 0.032 0.000 2.592 34 G HA2 0.018 3.979 3.960 0.002 0.000 0.684 34 G HA3 0.018 3.979 3.960 0.002 0.000 0.684 34 G C -1.134 173.790 174.900 0.040 0.000 1.291 34 G CA -0.592 44.505 45.100 -0.005 0.000 0.891 34 G HN 0.570 nan 8.290 nan 0.000 0.544 35 I N 0.076 120.681 120.570 0.059 0.000 2.569 35 I HA 0.300 4.471 4.170 0.002 0.000 0.290 35 I C -0.912 175.271 176.117 0.110 0.000 1.088 35 I CA -0.829 60.520 61.300 0.083 0.000 1.047 35 I CB 2.192 40.247 38.000 0.091 0.000 1.237 35 I HN 0.535 nan 8.210 nan 0.000 0.421 36 D N 3.724 124.172 120.400 0.080 0.000 2.348 36 D HA 0.032 4.674 4.640 0.002 0.000 0.259 36 D C 1.241 177.591 176.300 0.083 0.000 1.296 36 D CA 0.191 54.243 54.000 0.086 0.000 0.931 36 D CB 0.989 41.838 40.800 0.081 0.000 1.067 36 D HN 0.588 nan 8.370 nan 0.000 0.503 37 S N 1.583 117.331 115.700 0.080 0.000 2.555 37 S HA -0.140 4.331 4.470 0.002 0.000 0.230 37 S C 1.700 176.285 174.600 -0.024 0.000 0.978 37 S CA 0.725 58.918 58.200 -0.011 0.000 0.934 37 S CB -0.224 62.879 63.200 -0.161 0.000 0.766 37 S HN 0.350 nan 8.310 nan 0.000 0.533 38 S N 0.172 115.876 115.700 0.006 0.000 2.527 38 S HA 0.034 4.505 4.470 0.002 0.000 0.222 38 S C 0.716 175.310 174.600 -0.010 0.000 0.985 38 S CA -0.396 57.794 58.200 -0.016 0.000 0.921 38 S CB -0.832 62.354 63.200 -0.023 0.000 0.772 38 S HN 0.675 nan 8.310 nan 0.000 0.529 39 H N 3.951 122.989 119.070 -0.054 0.000 2.975 39 H HA 0.173 4.730 4.556 0.002 0.000 0.303 39 H C -1.723 173.576 175.328 -0.048 0.000 1.023 39 H CA -1.190 54.819 56.048 -0.065 0.000 1.473 39 H CB 1.398 31.110 29.762 -0.083 0.000 1.498 39 H HN 0.169 nan 8.280 nan 0.000 0.549 40 P HA -0.097 nan 4.420 nan 0.000 0.225 40 P C 0.736 178.146 177.300 0.183 0.000 1.148 40 P CA 0.915 64.059 63.100 0.073 0.000 0.779 40 P CB 0.423 32.125 31.700 0.003 0.000 0.780 41 D N -1.064 119.582 120.400 0.410 0.000 2.340 41 D HA 0.174 4.815 4.640 0.002 0.000 0.217 41 D C 0.195 176.528 176.300 0.054 0.000 1.081 41 D CA 0.166 54.298 54.000 0.220 0.000 0.842 41 D CB -0.106 40.873 40.800 0.298 0.000 0.934 41 D HN 0.114 nan 8.370 nan 0.000 0.511 42 L N -0.063 121.187 121.223 0.046 0.000 2.371 42 L HA 0.501 4.842 4.340 0.002 0.000 0.262 42 L C -0.489 176.368 176.870 -0.022 0.000 1.006 42 L CA -1.139 53.688 54.840 -0.023 0.000 0.818 42 L CB 2.184 44.210 42.059 -0.055 0.000 1.354 42 L HN -0.400 nan 8.230 nan 0.000 0.415 43 K N 1.529 121.901 120.400 -0.048 0.000 2.604 43 K HA 0.481 4.803 4.320 0.002 0.000 0.247 43 K C -1.503 175.036 176.600 -0.102 0.000 0.956 43 K CA -0.343 55.901 56.287 -0.073 0.000 0.896 43 K CB 1.512 33.973 32.500 -0.066 0.000 1.131 43 K HN 0.272 nan 8.250 nan 0.000 0.440 44 V N 4.421 124.251 119.914 -0.139 0.000 2.406 44 V HA 0.346 4.468 4.120 0.002 0.000 0.272 44 V C 1.102 177.038 176.094 -0.263 0.000 1.043 44 V CA -0.033 62.165 62.300 -0.171 0.000 0.915 44 V CB 0.999 32.742 31.823 -0.134 0.000 0.988 44 V HN 0.932 nan 8.190 nan 0.000 0.466 45 A N 3.747 126.363 122.820 -0.341 0.000 2.072 45 A HA 0.607 4.928 4.320 0.002 0.000 0.216 45 A C 1.142 178.493 177.584 -0.389 0.000 1.156 45 A CA 1.100 52.890 52.037 -0.413 0.000 0.701 45 A CB -0.076 18.608 19.000 -0.526 0.000 0.816 45 A HN 1.292 nan 8.150 nan 0.000 0.458 46 G N -3.777 104.827 108.800 -0.327 0.000 2.336 46 G HA2 0.587 4.549 3.960 0.002 0.000 0.286 46 G HA3 0.587 4.549 3.960 0.002 0.000 0.286 46 G C -0.153 174.999 174.900 0.419 0.000 1.269 46 G CA 0.168 45.348 45.100 0.134 0.000 0.873 46 G HN 1.801 nan 8.290 nan 0.000 0.494 47 G N -1.899 107.184 108.800 0.472 0.000 2.340 47 G HA2 0.685 4.646 3.960 0.002 0.000 0.282 47 G HA3 0.685 4.646 3.960 0.002 0.000 0.282 47 G C -0.703 173.936 174.900 -0.436 0.000 1.312 47 G CA 1.049 46.135 45.100 -0.025 0.000 0.942 47 G HN 2.601 nan 8.290 nan 0.000 0.495 48 A N -1.300 121.035 122.820 -0.809 0.000 2.605 48 A HA 0.944 5.266 4.320 0.002 0.000 0.294 48 A C -0.458 176.602 177.584 -0.873 0.000 1.062 48 A CA 0.639 52.137 52.037 -0.899 0.000 0.682 48 A CB 1.360 19.611 19.000 -1.248 0.000 1.278 48 A HN 2.187 nan 8.150 nan 0.000 0.410 49 S N -0.195 114.971 115.700 -0.889 0.000 2.454 49 S HA 0.731 5.202 4.470 0.002 0.000 0.306 49 S C -0.815 173.201 174.600 -0.973 0.000 1.100 49 S CA -0.354 57.413 58.200 -0.721 0.000 1.087 49 S CB 0.122 63.022 63.200 -0.500 0.000 1.019 49 S HN 0.610 nan 8.310 nan 0.000 0.480 50 F N 3.003 122.796 119.950 -0.262 0.000 2.683 50 F HA 0.345 4.873 4.527 0.001 0.000 0.306 50 F C 0.149 175.642 175.800 -0.511 0.000 1.102 50 F CA -0.291 57.557 58.000 -0.254 0.000 1.244 50 F CB 0.750 39.694 39.000 -0.093 0.000 1.029 50 F HN 0.281 nan 8.300 nan 0.000 0.545 51 V N 3.065 122.691 119.914 -0.481 0.000 2.385 51 V HA 0.128 4.250 4.120 0.002 0.000 0.269 51 V C -1.398 174.292 176.094 -0.673 0.000 1.043 51 V CA -1.194 60.589 62.300 -0.863 0.000 0.906 51 V CB 1.258 32.777 31.823 -0.508 0.000 0.995 51 V HN -0.029 nan 8.190 nan 0.000 0.467 52 P HA -0.113 nan 4.420 nan 0.000 0.218 52 P C 1.503 178.644 177.300 -0.265 0.000 1.149 52 P CA 1.354 64.220 63.100 -0.389 0.000 0.817 52 P CB 0.207 31.745 31.700 -0.270 0.000 0.785 53 S N -2.120 113.425 115.700 -0.259 0.000 2.575 53 S HA 0.105 4.576 4.470 0.002 0.000 0.215 53 S C 0.526 175.037 174.600 -0.148 0.000 0.966 53 S CA -0.054 58.055 58.200 -0.151 0.000 0.911 53 S CB -0.509 62.639 63.200 -0.086 0.000 0.780 53 S HN 0.118 nan 8.310 nan 0.000 0.514 54 E N 1.614 121.693 120.200 -0.202 0.000 2.731 54 E HA 0.172 4.523 4.350 0.002 0.000 0.248 54 E C -0.023 176.447 176.600 -0.218 0.000 1.084 54 E CA -0.111 56.187 56.400 -0.171 0.000 0.776 54 E CB 1.250 30.865 29.700 -0.143 0.000 1.404 54 E HN 0.469 nan 8.360 nan 0.000 0.395 55 T N -0.889 113.545 114.554 -0.200 0.000 3.113 55 T HA -0.016 4.336 4.350 0.002 0.000 0.256 55 T C 0.710 175.258 174.700 -0.254 0.000 1.131 55 T CA 0.019 61.980 62.100 -0.232 0.000 1.074 55 T CB -0.003 68.756 68.868 -0.181 0.000 0.944 55 T HN 0.062 nan 8.240 nan 0.000 0.516 56 N N 2.451 121.015 118.700 -0.225 0.000 2.444 56 N HA 0.312 5.053 4.740 0.002 0.000 0.262 56 N C -2.000 173.298 175.510 -0.353 0.000 0.974 56 N CA -2.623 50.273 53.050 -0.257 0.000 0.933 56 N CB 2.229 40.643 38.487 -0.121 0.000 1.137 56 N HN -0.016 nan 8.380 nan 0.000 0.498 57 P HA 0.019 nan 4.420 nan 0.000 0.233 57 P C 0.306 177.298 177.300 -0.512 0.000 1.167 57 P CA 0.806 63.521 63.100 -0.641 0.000 0.770 57 P CB -0.071 31.112 31.700 -0.862 0.000 0.837 58 F N -0.454 119.449 119.950 -0.078 0.000 2.660 58 F HA 0.270 4.799 4.527 0.003 0.000 0.302 58 F C 1.128 176.903 175.800 -0.042 0.000 1.103 58 F CA -0.304 57.663 58.000 -0.056 0.000 1.340 58 F CB 0.034 39.001 39.000 -0.055 0.000 1.048 58 F HN -0.165 nan 8.300 nan 0.000 0.551 59 Q N 1.202 121.026 119.800 0.039 0.000 2.325 59 Q HA 0.191 4.532 4.340 0.002 0.000 0.270 59 Q C -1.378 174.625 176.000 0.005 0.000 1.020 59 Q CA -0.595 55.223 55.803 0.024 0.000 0.785 59 Q CB 2.250 30.986 28.738 -0.004 0.000 1.259 59 Q HN -0.016 nan 8.270 nan 0.000 0.452 60 D N 2.100 122.516 120.400 0.025 0.000 2.441 60 D HA 0.162 4.804 4.640 0.002 0.000 0.231 60 D C 0.099 176.415 176.300 0.026 0.000 1.073 60 D CA -0.343 53.673 54.000 0.027 0.000 0.850 60 D CB 0.770 41.597 40.800 0.046 0.000 1.062 60 D HN 0.357 nan 8.370 nan 0.000 0.524 61 N N 3.150 121.861 118.700 0.017 0.000 2.412 61 N HA -0.077 4.664 4.740 0.002 0.000 0.184 61 N C 0.968 176.493 175.510 0.026 0.000 1.101 61 N CA 0.097 53.156 53.050 0.016 0.000 0.881 61 N CB 0.258 38.748 38.487 0.005 0.000 0.969 61 N HN 0.520 nan 8.380 nan 0.000 0.459 62 N N 0.691 119.414 118.700 0.039 0.000 2.414 62 N HA -0.099 4.643 4.740 0.002 0.000 0.189 62 N C 0.628 176.177 175.510 0.064 0.000 1.039 62 N CA 1.844 54.924 53.050 0.051 0.000 0.889 62 N CB 0.462 38.985 38.487 0.060 0.000 1.085 62 N HN 0.146 nan 8.380 nan 0.000 0.442 63 S N -2.009 113.740 115.700 0.081 0.000 1.538 63 S HA -0.161 4.310 4.470 0.002 0.000 0.249 63 S C 1.161 175.831 174.600 0.116 0.000 0.938 63 S CA 0.594 58.843 58.200 0.082 0.000 1.162 63 S CB -2.120 61.117 63.200 0.061 0.000 1.368 63 S HN 0.564 nan 8.310 nan 0.000 0.522 64 H N 1.996 121.084 119.070 0.030 0.000 2.290 64 H HA -0.009 4.548 4.556 0.002 0.000 0.298 64 H C 2.281 177.651 175.328 0.071 0.000 1.087 64 H CA 2.583 58.653 56.048 0.036 0.000 1.291 64 H CB -0.889 28.885 29.762 0.019 0.000 1.369 64 H HN 0.644 nan 8.280 nan 0.000 0.492 65 G N -0.694 108.206 108.800 0.166 0.000 2.422 65 G HA2 -0.232 3.730 3.960 0.002 0.000 0.218 65 G HA3 -0.232 3.730 3.960 0.002 0.000 0.218 65 G C 1.796 176.722 174.900 0.044 0.000 1.146 65 G CA 1.212 46.374 45.100 0.103 0.000 0.769 65 G HN 0.412 nan 8.290 nan 0.000 0.547 66 T N -0.312 114.271 114.554 0.049 0.000 2.746 66 T HA -0.109 4.242 4.350 0.002 0.000 0.267 66 T C 2.023 176.706 174.700 -0.028 0.000 1.039 66 T CA 1.201 63.305 62.100 0.007 0.000 1.142 66 T CB -0.374 68.506 68.868 0.019 0.000 0.866 66 T HN 0.389 nan 8.240 nan 0.000 0.444 67 H N 0.693 119.709 119.070 -0.091 0.000 2.321 67 H HA -0.034 4.523 4.556 0.002 0.000 0.300 67 H C 2.283 177.533 175.328 -0.129 0.000 1.087 67 H CA 1.454 57.437 56.048 -0.108 0.000 1.319 67 H CB -0.341 29.357 29.762 -0.107 0.000 1.379 67 H HN 0.147 nan 8.280 nan 0.000 0.501 68 V N 1.318 121.215 119.914 -0.028 0.000 2.287 68 V HA -0.280 3.841 4.120 0.002 0.000 0.248 68 V C 3.048 179.091 176.094 -0.084 0.000 1.053 68 V CA 1.670 63.928 62.300 -0.069 0.000 1.027 68 V CB -1.201 30.574 31.823 -0.080 0.000 0.646 68 V HN 0.570 nan 8.190 nan 0.000 0.447 69 A N 0.447 123.230 122.820 -0.061 0.000 1.902 69 A HA -0.114 4.207 4.320 0.002 0.000 0.217 69 A C 2.430 179.950 177.584 -0.106 0.000 1.181 69 A CA 1.962 53.965 52.037 -0.055 0.000 0.623 69 A CB -1.257 17.726 19.000 -0.028 0.000 0.818 69 A HN 0.544 nan 8.150 nan 0.000 0.443 70 G N -1.140 107.561 108.800 -0.164 0.000 2.442 70 G HA2 -0.169 3.792 3.960 0.002 0.000 0.219 70 G HA3 -0.169 3.792 3.960 0.002 0.000 0.219 70 G C 1.543 176.330 174.900 -0.190 0.000 1.141 70 G CA 1.664 46.647 45.100 -0.195 0.000 0.763 70 G HN 0.442 nan 8.290 nan 0.000 0.554 71 T N 0.770 115.183 114.554 -0.234 0.000 2.746 71 T HA -0.098 4.254 4.350 0.002 0.000 0.267 71 T C 2.578 177.147 174.700 -0.217 0.000 1.039 71 T CA 1.245 63.177 62.100 -0.281 0.000 1.142 71 T CB -0.221 68.424 68.868 -0.372 0.000 0.866 71 T HN 0.088 nan 8.240 nan 0.000 0.444 72 V N 0.928 120.758 119.914 -0.141 0.000 2.307 72 V HA 0.057 4.178 4.120 0.002 0.000 0.245 72 V C 1.920 177.984 176.094 -0.050 0.000 1.045 72 V CA 1.653 63.909 62.300 -0.074 0.000 1.024 72 V CB -0.576 31.232 31.823 -0.025 0.000 0.651 72 V HN 0.553 nan 8.190 nan 0.000 0.449 73 A N -1.065 121.719 122.820 -0.060 0.000 2.579 73 A HA 0.721 5.043 4.320 0.002 0.000 0.254 73 A C 0.461 178.008 177.584 -0.061 0.000 0.873 73 A CA 0.290 52.298 52.037 -0.047 0.000 1.106 73 A CB -0.189 18.797 19.000 -0.023 0.000 1.222 73 A HN 0.475 nan 8.150 nan 0.000 0.470 74 A N 0.615 123.391 122.820 -0.074 0.000 2.520 74 A HA 0.502 4.823 4.320 0.002 0.000 0.245 74 A C 0.444 177.999 177.584 -0.047 0.000 1.072 74 A CA 0.109 52.108 52.037 -0.062 0.000 0.761 74 A CB -0.205 18.761 19.000 -0.055 0.000 1.004 74 A HN 0.656 nan 8.150 nan 0.000 0.499 75 L N 1.503 122.707 121.223 -0.032 0.000 2.483 75 L HA 0.076 4.417 4.340 0.002 0.000 0.276 75 L C 0.480 177.327 176.870 -0.040 0.000 1.213 75 L CA -0.194 54.624 54.840 -0.037 0.000 0.843 75 L CB 0.248 42.296 42.059 -0.018 0.000 1.107 75 L HN 0.703 nan 8.230 nan 0.000 0.487 76 D N 2.369 122.730 120.400 -0.064 0.000 2.380 76 D HA 0.225 4.867 4.640 0.002 0.000 0.230 76 D C -0.469 175.807 176.300 -0.039 0.000 1.154 76 D CA -0.165 53.797 54.000 -0.064 0.000 0.859 76 D CB 0.247 40.983 40.800 -0.107 0.000 1.045 76 D HN 0.634 nan 8.370 nan 0.000 0.495 77 N N -0.136 118.550 118.700 -0.023 0.000 3.633 77 N HA 0.154 4.895 4.740 0.002 0.000 0.344 77 N C -0.119 175.384 175.510 -0.011 0.000 1.627 77 N CA -0.371 52.671 53.050 -0.014 0.000 0.754 77 N CB -0.112 38.373 38.487 -0.004 0.000 2.450 77 N HN -0.014 nan 8.380 nan 0.000 0.592 78 S N -1.216 114.480 115.700 -0.005 0.000 2.572 78 S HA 0.401 4.872 4.470 0.002 0.000 0.228 78 S C 0.602 175.197 174.600 -0.009 0.000 0.963 78 S CA -0.555 57.641 58.200 -0.008 0.000 0.939 78 S CB -1.260 61.937 63.200 -0.006 0.000 0.804 78 S HN 0.609 nan 8.310 nan 0.000 0.480 79 I N -3.898 116.672 120.570 -0.000 0.000 3.108 79 I HA 0.871 5.042 4.170 0.002 0.000 0.312 79 I C 0.923 177.018 176.117 -0.036 0.000 1.095 79 I CA -0.600 60.700 61.300 0.001 0.000 1.000 79 I CB 1.123 39.161 38.000 0.063 0.000 1.229 79 I HN 0.237 nan 8.210 nan 0.000 0.454 80 G N 2.255 110.958 108.800 -0.162 0.000 2.634 80 G HA2 -0.206 3.756 3.960 0.002 0.000 0.309 80 G HA3 -0.206 3.756 3.960 0.002 0.000 0.309 80 G C 0.177 174.862 174.900 -0.359 0.000 1.265 80 G CA 1.275 46.061 45.100 -0.523 0.000 0.998 80 G HN 1.717 nan 8.290 nan 0.000 0.551 81 V N -2.313 117.484 119.914 -0.194 0.000 3.345 81 V HA 0.911 5.032 4.120 0.002 0.000 0.308 81 V C 0.051 176.122 176.094 -0.039 0.000 1.168 81 V CA -0.270 61.971 62.300 -0.097 0.000 1.024 81 V CB 1.648 33.438 31.823 -0.055 0.000 1.211 81 V HN 1.662 nan 8.190 nan 0.000 0.461 82 L N 1.034 122.240 121.223 -0.028 0.000 2.410 82 L HA 0.917 5.258 4.340 0.002 0.000 0.270 82 L C 0.275 177.138 176.870 -0.011 0.000 0.983 82 L CA 0.333 55.166 54.840 -0.012 0.000 0.822 82 L CB 1.210 43.282 42.059 0.023 0.000 1.285 82 L HN 1.108 nan 8.230 nan 0.000 0.409 83 G N 2.821 111.605 108.800 -0.027 0.000 2.580 83 G HA2 0.427 4.388 3.960 0.002 0.000 0.278 83 G HA3 0.427 4.388 3.960 0.002 0.000 0.278 83 G C 0.674 175.604 174.900 0.049 0.000 1.212 83 G CA -0.178 44.900 45.100 -0.036 0.000 0.939 83 G HN 0.555 nan 8.290 nan 0.000 0.513 84 V N 0.502 120.433 119.914 0.027 0.000 2.427 84 V HA 0.082 4.203 4.120 0.002 0.000 0.248 84 V C 1.846 178.076 176.094 0.226 0.000 1.051 84 V CA 2.161 64.534 62.300 0.121 0.000 1.048 84 V CB -0.425 31.419 31.823 0.036 0.000 0.666 84 V HN 0.848 nan 8.190 nan 0.000 0.456 85 A N -0.115 122.763 122.820 0.096 0.000 3.030 85 A HA 0.574 4.895 4.320 0.002 0.000 0.335 85 A C -1.658 175.913 177.584 -0.022 0.000 1.089 85 A CA -0.953 51.121 52.037 0.062 0.000 0.807 85 A CB 0.476 19.513 19.000 0.062 0.000 1.099 85 A HN 0.275 nan 8.150 nan 0.000 0.474 86 P HA -0.083 nan 4.420 nan 0.000 0.223 86 P C 1.007 178.256 177.300 -0.084 0.000 1.144 86 P CA 1.341 64.369 63.100 -0.121 0.000 0.783 86 P CB 0.312 31.887 31.700 -0.207 0.000 0.771 87 S N -1.273 114.386 115.700 -0.068 0.000 2.540 87 S HA 0.340 4.811 4.470 0.002 0.000 0.218 87 S C 1.041 175.636 174.600 -0.008 0.000 0.977 87 S CA -0.296 57.880 58.200 -0.040 0.000 0.918 87 S CB -0.199 62.978 63.200 -0.039 0.000 0.806 87 S HN 0.194 nan 8.310 nan 0.000 0.496 88 A N 1.766 124.589 122.820 0.005 0.000 2.507 88 A HA 0.380 4.701 4.320 0.002 0.000 0.235 88 A C 0.372 177.981 177.584 0.041 0.000 1.070 88 A CA 0.047 52.107 52.037 0.038 0.000 0.768 88 A CB 0.139 19.169 19.000 0.050 0.000 1.011 88 A HN 0.259 nan 8.150 nan 0.000 0.502 89 S N 0.946 116.698 115.700 0.087 0.000 2.411 89 S HA 0.381 4.852 4.470 0.002 0.000 0.294 89 S C -0.401 174.287 174.600 0.146 0.000 1.115 89 S CA -0.299 57.950 58.200 0.081 0.000 1.071 89 S CB 0.276 63.585 63.200 0.182 0.000 0.967 89 S HN 0.560 nan 8.310 nan 0.000 0.488 90 L N 5.096 126.324 121.223 0.008 0.000 2.276 90 L HA 0.497 4.838 4.340 0.002 0.000 0.286 90 L C -1.456 175.381 176.870 -0.054 0.000 1.061 90 L CA -0.195 54.678 54.840 0.055 0.000 0.807 90 L CB 0.156 42.218 42.059 0.006 0.000 1.177 90 L HN 0.535 nan 8.230 nan 0.000 0.429 91 Y N 3.598 123.982 120.300 0.140 0.000 2.341 91 Y HA 0.666 5.217 4.550 0.002 0.000 0.338 91 Y C 0.272 176.247 175.900 0.125 0.000 0.965 91 Y CA -0.828 57.384 58.100 0.187 0.000 1.108 91 Y CB 1.882 40.521 38.460 0.299 0.000 1.180 91 Y HN 0.677 nan 8.280 nan 0.000 0.458 92 A N 3.599 126.547 122.820 0.214 0.000 2.294 92 A HA 0.617 4.938 4.320 0.002 0.000 0.316 92 A C -1.001 176.535 177.584 -0.080 0.000 1.359 92 A CA -0.529 51.557 52.037 0.082 0.000 0.956 92 A CB -0.215 18.841 19.000 0.093 0.000 1.155 92 A HN 0.531 nan 8.150 nan 0.000 0.544 93 V N 4.153 124.039 119.914 -0.046 0.000 2.293 93 V HA 0.240 4.361 4.120 0.002 0.000 0.275 93 V C 0.342 176.424 176.094 -0.020 0.000 1.021 93 V CA -0.510 61.727 62.300 -0.105 0.000 0.815 93 V CB 0.896 32.724 31.823 0.009 0.000 1.025 93 V HN 0.858 nan 8.190 nan 0.000 0.448 94 K N 3.811 124.153 120.400 -0.097 0.000 2.262 94 K HA 0.437 4.759 4.320 0.002 0.000 0.282 94 K C 0.474 177.106 176.600 0.053 0.000 1.066 94 K CA -0.230 56.027 56.287 -0.050 0.000 0.901 94 K CB 1.280 33.688 32.500 -0.155 0.000 1.089 94 K HN 0.600 nan 8.250 nan 0.000 0.476 95 V N 2.637 122.626 119.914 0.126 0.000 3.398 95 V HA 0.328 4.449 4.120 0.002 0.000 0.298 95 V C -0.333 175.953 176.094 0.319 0.000 1.496 95 V CA -0.416 62.032 62.300 0.247 0.000 1.044 95 V CB -0.133 31.832 31.823 0.237 0.000 0.880 95 V HN 0.480 nan 8.190 nan 0.000 0.443 96 L N 1.343 122.688 121.223 0.204 0.000 2.354 96 L HA 0.918 5.260 4.340 0.002 0.000 0.269 96 L C 0.849 177.806 176.870 0.146 0.000 1.005 96 L CA -0.300 54.661 54.840 0.202 0.000 0.819 96 L CB 1.652 43.774 42.059 0.104 0.000 1.311 96 L HN 0.213 nan 8.230 nan 0.000 0.423 97 G N 0.207 109.115 108.800 0.180 0.000 2.525 97 G HA2 0.428 4.389 3.960 0.002 0.000 0.287 97 G HA3 0.428 4.389 3.960 0.002 0.000 0.287 97 G C 0.923 175.860 174.900 0.060 0.000 1.350 97 G CA 0.136 45.298 45.100 0.103 0.000 1.039 97 G HN 0.786 nan 8.290 nan 0.000 0.513 98 A N -0.229 122.614 122.820 0.039 0.000 1.978 98 A HA -0.107 4.215 4.320 0.002 0.000 0.220 98 A C 1.888 179.489 177.584 0.028 0.000 1.170 98 A CA 2.357 54.410 52.037 0.027 0.000 0.636 98 A CB -0.437 18.574 19.000 0.018 0.000 0.810 98 A HN 0.658 nan 8.150 nan 0.000 0.448 99 D N -2.005 118.416 120.400 0.035 0.000 2.349 99 D HA 0.228 4.869 4.640 0.002 0.000 0.224 99 D C 1.181 177.485 176.300 0.007 0.000 1.029 99 D CA 1.010 55.023 54.000 0.022 0.000 0.879 99 D CB -0.645 40.170 40.800 0.026 0.000 0.906 99 D HN 0.843 nan 8.370 nan 0.000 0.528 100 G N 0.100 108.904 108.800 0.008 0.000 2.159 100 G HA2 -0.270 3.691 3.960 0.002 0.000 0.256 100 G HA3 -0.270 3.691 3.960 0.002 0.000 0.256 100 G C 0.333 175.215 174.900 -0.030 0.000 0.977 100 G CA 0.614 45.689 45.100 -0.040 0.000 0.652 100 G HN 0.878 nan 8.290 nan 0.000 0.531 101 S N -0.913 114.800 115.700 0.022 0.000 2.718 101 S HA 0.963 5.435 4.470 0.002 0.000 0.300 101 S C 0.122 174.777 174.600 0.092 0.000 1.117 101 S CA 0.270 58.484 58.200 0.023 0.000 1.002 101 S CB 2.809 66.009 63.200 0.001 0.000 1.092 101 S HN 1.958 nan 8.310 nan 0.000 0.542 102 G N 0.080 108.890 108.800 0.016 0.000 2.632 102 G HA2 0.487 4.449 3.960 0.002 0.000 0.292 102 G HA3 0.487 4.449 3.960 0.002 0.000 0.292 102 G C -1.851 172.811 174.900 -0.396 0.000 1.465 102 G CA -0.815 44.253 45.100 -0.054 0.000 0.824 102 G HN 0.595 nan 8.290 nan 0.000 0.509 103 Q N -0.056 119.078 119.800 -1.110 0.000 2.299 103 Q HA 0.241 4.582 4.340 0.002 0.000 0.246 103 Q C 0.493 176.304 176.000 -0.314 0.000 0.935 103 Q CA -0.625 54.667 55.803 -0.851 0.000 0.887 103 Q CB 1.215 29.136 28.738 -1.362 0.000 1.223 103 Q HN 0.598 nan 8.270 nan 0.000 0.439 104 Y N 1.107 121.225 120.300 -0.303 0.000 2.207 104 Y HA -0.274 4.277 4.550 0.002 0.000 0.287 104 Y C 2.488 178.333 175.900 -0.091 0.000 1.156 104 Y CA 1.743 59.758 58.100 -0.143 0.000 1.182 104 Y CB -0.527 37.868 38.460 -0.108 0.000 0.979 104 Y HN 0.687 nan 8.280 nan 0.000 0.521 105 S N -1.192 114.523 115.700 0.026 0.000 2.368 105 S HA -0.205 4.267 4.470 0.002 0.000 0.225 105 S C 1.838 176.553 174.600 0.191 0.000 1.030 105 S CA 1.282 59.531 58.200 0.081 0.000 0.999 105 S CB -0.995 62.264 63.200 0.098 0.000 0.844 105 S HN 0.474 nan 8.310 nan 0.000 0.459 106 W N 1.807 123.133 121.300 0.044 0.000 2.379 106 W HA 0.198 4.859 4.660 0.001 0.000 0.307 106 W C 2.298 178.798 176.519 -0.031 0.000 1.200 106 W CA -0.548 56.823 57.345 0.044 0.000 1.297 106 W CB -1.518 27.997 29.460 0.092 0.000 1.140 106 W HN 0.317 nan 8.180 nan 0.000 0.507 107 I N 0.310 120.990 120.570 0.185 0.000 2.163 107 I HA -0.327 3.845 4.170 0.002 0.000 0.243 107 I C 2.334 178.427 176.117 -0.041 0.000 1.085 107 I CA 1.605 62.931 61.300 0.043 0.000 1.347 107 I CB -0.755 37.210 38.000 -0.058 0.000 1.044 107 I HN -0.180 nan 8.210 nan 0.000 0.408 108 I N 0.755 121.293 120.570 -0.053 0.000 2.286 108 I HA -0.287 3.884 4.170 0.002 0.000 0.248 108 I C 2.176 178.212 176.117 -0.136 0.000 1.115 108 I CA 1.172 62.426 61.300 -0.077 0.000 1.392 108 I CB -0.589 37.383 38.000 -0.047 0.000 1.065 108 I HN 0.297 nan 8.210 nan 0.000 0.418 109 N N 1.243 119.821 118.700 -0.203 0.000 2.149 109 N HA -0.140 4.602 4.740 0.002 0.000 0.188 109 N C 1.925 176.938 175.510 -0.828 0.000 1.019 109 N CA 1.665 54.430 53.050 -0.475 0.000 0.857 109 N CB -0.762 37.413 38.487 -0.521 0.000 0.997 109 N HN 0.447 nan 8.380 nan 0.000 0.426 110 G N 0.991 109.397 108.800 -0.656 0.000 2.402 110 G HA2 -0.141 3.820 3.960 0.002 0.000 0.216 110 G HA3 -0.141 3.820 3.960 0.002 0.000 0.216 110 G C 1.674 176.561 174.900 -0.022 0.000 1.162 110 G CA 0.395 45.294 45.100 -0.334 0.000 0.777 110 G HN 0.271 nan 8.290 nan 0.000 0.539 111 I N 0.444 120.986 120.570 -0.046 0.000 2.179 111 I HA -0.120 4.051 4.170 0.002 0.000 0.242 111 I C 2.754 178.876 176.117 0.009 0.000 1.088 111 I CA 1.005 62.311 61.300 0.010 0.000 1.357 111 I CB -0.181 37.809 38.000 -0.016 0.000 1.051 111 I HN 0.082 nan 8.210 nan 0.000 0.409 112 E N 0.093 120.267 120.200 -0.043 0.000 2.085 112 E HA -0.287 4.065 4.350 0.002 0.000 0.194 112 E C 1.813 178.418 176.600 0.009 0.000 0.994 112 E CA 1.555 57.934 56.400 -0.034 0.000 0.801 112 E CB -0.397 29.271 29.700 -0.054 0.000 0.743 112 E HN 0.628 nan 8.360 nan 0.000 0.453 113 W N 1.574 122.800 121.300 -0.123 0.000 2.335 113 W HA -0.230 4.431 4.660 0.001 0.000 0.311 113 W C 2.421 178.940 176.519 0.001 0.000 1.213 113 W CA 2.568 59.916 57.345 0.006 0.000 1.274 113 W CB -0.325 29.241 29.460 0.176 0.000 1.148 113 W HN 0.056 nan 8.180 nan 0.000 0.498 114 A N 0.334 123.297 122.820 0.239 0.000 1.933 114 A HA -0.187 4.134 4.320 0.002 0.000 0.218 114 A C 1.962 179.443 177.584 -0.172 0.000 1.175 114 A CA 1.997 54.055 52.037 0.036 0.000 0.628 114 A CB -0.988 18.125 19.000 0.187 0.000 0.814 114 A HN 0.438 nan 8.150 nan 0.000 0.444 115 I N -0.313 120.188 120.570 -0.115 0.000 2.202 115 I HA -0.251 3.920 4.170 0.002 0.000 0.242 115 I C 2.924 178.929 176.117 -0.188 0.000 1.091 115 I CA 1.105 62.331 61.300 -0.123 0.000 1.368 115 I CB -0.364 37.590 38.000 -0.076 0.000 1.058 115 I HN 0.330 nan 8.210 nan 0.000 0.410 116 A N 0.459 123.141 122.820 -0.230 0.000 2.019 116 A HA -0.149 4.173 4.320 0.002 0.000 0.219 116 A C 1.857 179.228 177.584 -0.353 0.000 1.164 116 A CA 1.496 53.383 52.037 -0.251 0.000 0.644 116 A CB -0.554 18.314 19.000 -0.220 0.000 0.805 116 A HN 0.467 nan 8.150 nan 0.000 0.449 117 N N 0.008 118.369 118.700 -0.565 0.000 2.270 117 N HA 0.000 4.741 4.740 0.002 0.000 0.198 117 N C -0.677 174.566 175.510 -0.444 0.000 1.117 117 N CA 0.386 53.043 53.050 -0.655 0.000 0.845 117 N CB -0.193 37.495 38.487 -1.331 0.000 0.980 117 N HN 0.601 nan 8.380 nan 0.000 0.486 118 N N 0.562 119.078 118.700 -0.307 0.000 2.738 118 N HA -0.145 4.596 4.740 0.002 0.000 0.249 118 N C -0.571 174.820 175.510 -0.197 0.000 1.047 118 N CA 0.213 53.144 53.050 -0.198 0.000 0.707 118 N CB -0.623 37.779 38.487 -0.143 0.000 0.937 118 N HN 0.170 nan 8.380 nan 0.000 0.545 119 M N 0.418 119.886 119.600 -0.220 0.000 2.248 119 M HA 0.049 4.530 4.480 0.002 0.000 0.337 119 M C 1.323 177.586 176.300 -0.061 0.000 1.121 119 M CA 0.591 55.798 55.300 -0.154 0.000 1.155 119 M CB 0.384 32.928 32.600 -0.094 0.000 1.514 119 M HN 0.115 nan 8.290 nan 0.000 0.452 120 D N 1.082 121.472 120.400 -0.018 0.000 2.216 120 D HA 0.099 4.740 4.640 0.002 0.000 0.208 120 D C 0.041 176.361 176.300 0.033 0.000 0.960 120 D CA 1.029 55.037 54.000 0.014 0.000 0.861 120 D CB 0.685 41.505 40.800 0.034 0.000 0.985 120 D HN 0.293 nan 8.370 nan 0.000 0.493 121 V N 1.551 121.493 119.914 0.046 0.000 2.686 121 V HA 0.379 4.500 4.120 0.002 0.000 0.306 121 V C -0.322 175.814 176.094 0.070 0.000 1.065 121 V CA -0.716 61.620 62.300 0.060 0.000 0.894 121 V CB 2.805 34.670 31.823 0.070 0.000 1.004 121 V HN -0.105 nan 8.190 nan 0.000 0.424 122 I N 3.524 124.135 120.570 0.068 0.000 2.404 122 I HA 0.441 4.612 4.170 0.002 0.000 0.293 122 I C -0.328 175.837 176.117 0.079 0.000 0.992 122 I CA -0.379 60.970 61.300 0.081 0.000 1.149 122 I CB 1.877 39.920 38.000 0.071 0.000 1.315 122 I HN 0.697 nan 8.210 nan 0.000 0.446 123 N N 7.068 125.821 118.700 0.088 0.000 2.417 123 N HA 0.497 5.238 4.740 0.002 0.000 0.274 123 N C -1.239 174.323 175.510 0.087 0.000 0.987 123 N CA -0.463 52.636 53.050 0.082 0.000 0.912 123 N CB 1.038 39.570 38.487 0.076 0.000 1.177 123 N HN 0.484 nan 8.380 nan 0.000 0.490 124 M N 2.514 122.162 119.600 0.080 0.000 2.065 124 M HA 0.221 4.702 4.480 0.002 0.000 0.332 124 M C -0.460 175.896 176.300 0.092 0.000 0.988 124 M CA -0.422 54.926 55.300 0.081 0.000 0.944 124 M CB 1.289 33.925 32.600 0.060 0.000 1.357 124 M HN 0.424 nan 8.290 nan 0.000 0.388 125 S N 4.590 120.368 115.700 0.130 0.000 3.812 125 S HA 0.450 4.922 4.470 0.002 0.000 0.195 125 S C -0.472 174.244 174.600 0.193 0.000 1.460 125 S CA -0.507 57.797 58.200 0.175 0.000 1.052 125 S CB -0.820 62.505 63.200 0.208 0.000 1.385 125 S HN 0.568 nan 8.310 nan 0.000 0.490 126 L N -2.176 119.108 121.223 0.102 0.000 2.838 126 L HA 1.073 5.415 4.340 0.002 0.000 0.266 126 L C -0.468 176.427 176.870 0.041 0.000 1.040 126 L CA -0.773 54.100 54.840 0.055 0.000 0.906 126 L CB 0.888 42.971 42.059 0.041 0.000 1.501 126 L HN 0.159 nan 8.230 nan 0.000 0.407 127 G N -1.861 106.964 108.800 0.041 0.000 2.387 127 G HA2 0.691 4.653 3.960 0.002 0.000 0.294 127 G HA3 0.691 4.653 3.960 0.002 0.000 0.294 127 G C -1.481 173.488 174.900 0.114 0.000 1.509 127 G CA -0.072 45.065 45.100 0.061 0.000 0.806 127 G HN 1.209 nan 8.290 nan 0.000 0.546 128 G N -0.779 108.136 108.800 0.192 0.000 2.672 128 G HA2 0.765 4.726 3.960 0.002 0.000 0.292 128 G HA3 0.765 4.726 3.960 0.002 0.000 0.292 128 G C -1.700 173.345 174.900 0.242 0.000 1.375 128 G CA -0.968 44.271 45.100 0.232 0.000 0.890 128 G HN 0.434 nan 8.290 nan 0.000 0.476 129 P HA 0.025 nan 4.420 nan 0.000 0.225 129 P C 0.645 178.089 177.300 0.240 0.000 1.156 129 P CA 0.632 63.829 63.100 0.162 0.000 0.787 129 P CB 0.335 32.075 31.700 0.065 0.000 0.802 130 S N -1.355 114.412 115.700 0.111 0.000 2.536 130 S HA 0.735 5.207 4.470 0.002 0.000 0.298 130 S C 0.239 174.610 174.600 -0.382 0.000 1.083 130 S CA -0.649 57.459 58.200 -0.153 0.000 0.995 130 S CB 2.133 65.240 63.200 -0.154 0.000 1.058 130 S HN 0.131 nan 8.310 nan 0.000 0.488 131 G N 0.466 108.698 108.800 -0.946 0.000 2.642 131 G HA2 0.745 4.706 3.960 0.002 0.000 0.291 131 G HA3 0.745 4.706 3.960 0.002 0.000 0.291 131 G C -0.529 174.297 174.900 -0.124 0.000 1.345 131 G CA -0.452 44.231 45.100 -0.694 0.000 1.043 131 G HN 1.665 nan 8.290 nan 0.000 0.528 132 S N -2.783 112.955 115.700 0.062 0.000 2.547 132 S HA 0.573 5.044 4.470 0.002 0.000 0.270 132 S C 0.798 175.428 174.600 0.051 0.000 1.150 132 S CA 0.423 58.661 58.200 0.063 0.000 0.850 132 S CB 1.296 64.563 63.200 0.113 0.000 1.118 132 S HN 1.587 nan 8.310 nan 0.000 0.461 133 A N 1.749 124.575 122.820 0.010 0.000 1.933 133 A HA 0.264 4.586 4.320 0.002 0.000 0.218 133 A C 2.245 179.803 177.584 -0.044 0.000 1.175 133 A CA 2.026 54.048 52.037 -0.025 0.000 0.628 133 A CB -1.458 17.530 19.000 -0.019 0.000 0.814 133 A HN 1.629 nan 8.150 nan 0.000 0.444 134 A N -0.757 122.054 122.820 -0.015 0.000 1.929 134 A HA 0.082 4.403 4.320 0.002 0.000 0.216 134 A C 2.101 179.662 177.584 -0.038 0.000 1.176 134 A CA 1.524 53.549 52.037 -0.020 0.000 0.628 134 A CB -0.495 18.508 19.000 0.004 0.000 0.816 134 A HN 0.620 nan 8.150 nan 0.000 0.444 135 L N -0.105 121.111 121.223 -0.011 0.000 2.027 135 L HA -0.057 4.285 4.340 0.002 0.000 0.206 135 L C 2.270 179.065 176.870 -0.124 0.000 1.074 135 L CA 2.537 57.364 54.840 -0.022 0.000 0.745 135 L CB -0.486 41.599 42.059 0.043 0.000 0.898 135 L HN 0.412 nan 8.230 nan 0.000 0.433 136 K N -0.659 119.565 120.400 -0.293 0.000 2.057 136 K HA -0.164 4.157 4.320 0.002 0.000 0.207 136 K C 2.029 178.417 176.600 -0.353 0.000 1.049 136 K CA 1.350 57.208 56.287 -0.715 0.000 0.931 136 K CB -0.282 31.771 32.500 -0.745 0.000 0.714 136 K HN 0.447 nan 8.250 nan 0.000 0.440 137 A N 0.973 123.671 122.820 -0.203 0.000 1.908 137 A HA -0.163 4.158 4.320 0.002 0.000 0.218 137 A C 2.326 179.846 177.584 -0.106 0.000 1.181 137 A CA 2.062 54.022 52.037 -0.129 0.000 0.627 137 A CB -0.916 18.033 19.000 -0.085 0.000 0.818 137 A HN 0.496 nan 8.150 nan 0.000 0.445 138 A N -0.119 122.644 122.820 -0.096 0.000 1.873 138 A HA 0.004 4.325 4.320 0.002 0.000 0.215 138 A C 2.377 179.923 177.584 -0.064 0.000 1.186 138 A CA 2.334 54.330 52.037 -0.069 0.000 0.616 138 A CB -1.316 17.649 19.000 -0.059 0.000 0.823 138 A HN 1.192 nan 8.150 nan 0.000 0.442 139 V N -1.566 118.303 119.914 -0.075 0.000 2.343 139 V HA -0.211 3.910 4.120 0.002 0.000 0.247 139 V C 1.787 177.850 176.094 -0.053 0.000 1.051 139 V CA 2.534 64.808 62.300 -0.043 0.000 1.036 139 V CB -1.042 30.784 31.823 0.005 0.000 0.654 139 V HN 0.377 nan 8.190 nan 0.000 0.451 140 D N 0.649 120.991 120.400 -0.095 0.000 2.117 140 D HA -0.156 4.485 4.640 0.002 0.000 0.197 140 D C 2.127 178.395 176.300 -0.053 0.000 0.987 140 D CA 2.042 55.996 54.000 -0.077 0.000 0.829 140 D CB -0.285 40.452 40.800 -0.105 0.000 0.961 140 D HN 0.631 nan 8.370 nan 0.000 0.460 141 K N 0.577 120.943 120.400 -0.056 0.000 2.057 141 K HA -0.087 4.235 4.320 0.002 0.000 0.207 141 K C 2.007 178.586 176.600 -0.036 0.000 1.049 141 K CA 1.234 57.494 56.287 -0.044 0.000 0.931 141 K CB -0.045 32.427 32.500 -0.046 0.000 0.714 141 K HN 0.023 nan 8.250 nan 0.000 0.440 142 A N 0.824 123.624 122.820 -0.033 0.000 1.883 142 A HA -0.130 4.191 4.320 0.002 0.000 0.217 142 A C 2.252 179.826 177.584 -0.016 0.000 1.186 142 A CA 1.832 53.855 52.037 -0.023 0.000 0.624 142 A CB -0.750 18.243 19.000 -0.012 0.000 0.822 142 A HN 0.186 nan 8.150 nan 0.000 0.444 143 V N -0.198 119.708 119.914 -0.014 0.000 2.343 143 V HA -0.235 3.886 4.120 0.002 0.000 0.247 143 V C 3.014 179.101 176.094 -0.012 0.000 1.051 143 V CA 1.898 64.194 62.300 -0.008 0.000 1.036 143 V CB -1.218 30.602 31.823 -0.004 0.000 0.654 143 V HN 0.618 nan 8.190 nan 0.000 0.451 144 A N -0.625 122.183 122.820 -0.020 0.000 2.019 144 A HA -0.154 4.168 4.320 0.002 0.000 0.219 144 A C 2.304 179.876 177.584 -0.019 0.000 1.164 144 A CA 1.940 53.965 52.037 -0.021 0.000 0.644 144 A CB -0.427 18.558 19.000 -0.025 0.000 0.805 144 A HN 0.511 nan 8.150 nan 0.000 0.449 145 S N -1.627 114.060 115.700 -0.022 0.000 2.593 145 S HA 0.363 4.834 4.470 0.002 0.000 0.217 145 S C 1.292 175.881 174.600 -0.017 0.000 0.966 145 S CA 0.716 58.902 58.200 -0.024 0.000 0.914 145 S CB 0.102 63.281 63.200 -0.034 0.000 0.776 145 S HN 1.590 nan 8.310 nan 0.000 0.523 146 G N 1.111 109.906 108.800 -0.009 0.000 2.132 146 G HA2 -0.222 3.739 3.960 0.002 0.000 0.234 146 G HA3 -0.222 3.739 3.960 0.002 0.000 0.234 146 G C 0.006 174.910 174.900 0.008 0.000 0.989 146 G CA -0.064 45.038 45.100 0.002 0.000 0.676 146 G HN 0.390 nan 8.290 nan 0.000 0.522 147 V N 0.533 120.449 119.914 0.003 0.000 2.567 147 V HA 0.546 4.667 4.120 0.002 0.000 0.289 147 V C 1.003 177.111 176.094 0.023 0.000 1.049 147 V CA -0.771 61.535 62.300 0.010 0.000 0.969 147 V CB 1.893 33.715 31.823 -0.001 0.000 0.995 147 V HN 0.235 nan 8.190 nan 0.000 0.471 148 V N 5.235 125.170 119.914 0.036 0.000 2.432 148 V HA 0.280 4.401 4.120 0.002 0.000 0.271 148 V C 0.001 176.122 176.094 0.045 0.000 1.046 148 V CA -0.289 62.038 62.300 0.045 0.000 0.945 148 V CB 1.413 33.271 31.823 0.059 0.000 0.992 148 V HN 0.616 nan 8.190 nan 0.000 0.471 149 V N 6.316 126.256 119.914 0.043 0.000 2.357 149 V HA 0.492 4.614 4.120 0.002 0.000 0.284 149 V C -0.146 175.979 176.094 0.051 0.000 1.018 149 V CA -0.474 61.854 62.300 0.047 0.000 0.841 149 V CB 1.671 33.519 31.823 0.042 0.000 0.991 149 V HN 0.609 nan 8.190 nan 0.000 0.437 150 V N 3.583 123.530 119.914 0.056 0.000 2.604 150 V HA 0.960 5.082 4.120 0.002 0.000 0.305 150 V C 0.138 176.266 176.094 0.057 0.000 1.043 150 V CA -0.450 61.883 62.300 0.056 0.000 0.888 150 V CB 1.766 33.626 31.823 0.062 0.000 0.995 150 V HN 1.025 nan 8.190 nan 0.000 0.429 151 A N 2.812 125.662 122.820 0.049 0.000 2.515 151 A HA 0.926 5.247 4.320 0.002 0.000 0.298 151 A C -0.230 177.379 177.584 0.042 0.000 1.059 151 A CA -0.308 51.758 52.037 0.047 0.000 0.698 151 A CB 1.616 20.639 19.000 0.037 0.000 1.289 151 A HN 1.529 nan 8.150 nan 0.000 0.404 152 A N 0.665 123.518 122.820 0.055 0.000 2.488 152 A HA 0.523 4.845 4.320 0.002 0.000 0.249 152 A C 1.338 178.935 177.584 0.023 0.000 1.083 152 A CA 0.390 52.462 52.037 0.059 0.000 0.768 152 A CB -0.008 19.045 19.000 0.088 0.000 1.017 152 A HN 2.165 nan 8.150 nan 0.000 0.496 153 A N 2.331 125.157 122.820 0.010 0.000 2.015 153 A HA 0.451 4.772 4.320 0.002 0.000 0.219 153 A C 1.446 179.010 177.584 -0.034 0.000 1.163 153 A CA 1.605 53.619 52.037 -0.038 0.000 0.646 153 A CB -0.769 18.194 19.000 -0.063 0.000 0.806 153 A HN 2.803 nan 8.150 nan 0.000 0.448 154 G N -1.681 107.131 108.800 0.019 0.000 2.459 154 G HA2 0.056 4.017 3.960 0.002 0.000 0.685 154 G HA3 0.056 4.017 3.960 0.002 0.000 0.685 154 G C -0.863 174.088 174.900 0.084 0.000 1.303 154 G CA -0.268 44.850 45.100 0.031 0.000 0.907 154 G HN 0.201 nan 8.290 nan 0.000 0.632 155 N N 0.509 119.264 118.700 0.091 0.000 2.535 155 N HA 0.191 4.933 4.740 0.002 0.000 0.294 155 N C 0.615 176.201 175.510 0.128 0.000 1.408 155 N CA -0.241 52.909 53.050 0.168 0.000 0.927 155 N CB 1.072 39.603 38.487 0.073 0.000 1.276 155 N HN 0.563 nan 8.380 nan 0.000 0.505 156 E N 0.058 120.308 120.200 0.083 0.000 2.474 156 E HA 0.152 4.504 4.350 0.002 0.000 0.195 156 E C 1.385 178.023 176.600 0.064 0.000 1.039 156 E CA -0.149 56.286 56.400 0.057 0.000 0.881 156 E CB 0.316 30.030 29.700 0.023 0.000 0.970 156 E HN 0.440 nan 8.360 nan 0.000 0.486 157 G N 1.857 110.704 108.800 0.077 0.000 2.575 157 G HA2 -0.321 3.641 3.960 0.002 0.000 0.267 157 G HA3 -0.321 3.641 3.960 0.002 0.000 0.267 157 G C 0.307 175.244 174.900 0.062 0.000 1.264 157 G CA 0.441 45.582 45.100 0.069 0.000 0.935 157 G HN 0.367 nan 8.290 nan 0.000 0.568 158 T N -3.168 111.444 114.554 0.096 0.000 2.929 158 T HA 0.683 5.034 4.350 0.002 0.000 0.284 158 T C 0.091 174.850 174.700 0.098 0.000 1.014 158 T CA 0.627 62.807 62.100 0.133 0.000 1.051 158 T CB 1.978 70.979 68.868 0.222 0.000 1.028 158 T HN 2.050 nan 8.240 nan 0.000 0.485 159 S N 1.420 117.182 115.700 0.103 0.000 2.385 159 S HA 0.555 5.026 4.470 0.002 0.000 0.191 159 S C 0.846 175.492 174.600 0.077 0.000 1.196 159 S CA 0.361 58.606 58.200 0.074 0.000 1.178 159 S CB -0.541 62.692 63.200 0.054 0.000 1.258 159 S HN 1.914 nan 8.310 nan 0.000 0.430 160 G N 3.683 112.524 108.800 0.068 0.000 2.677 160 G HA2 -0.348 3.613 3.960 0.002 0.000 0.321 160 G HA3 -0.348 3.613 3.960 0.002 0.000 0.321 160 G C 0.826 175.752 174.900 0.042 0.000 1.181 160 G CA 1.111 46.240 45.100 0.047 0.000 0.965 160 G HN 1.924 nan 8.290 nan 0.000 0.548 161 S N -0.692 115.027 115.700 0.031 0.000 2.730 161 S HA 0.663 5.134 4.470 0.002 0.000 0.244 161 S C 0.512 175.179 174.600 0.113 0.000 1.022 161 S CA 0.949 59.139 58.200 -0.016 0.000 1.014 161 S CB 0.750 63.914 63.200 -0.061 0.000 0.963 161 S HN 0.952 nan 8.310 nan 0.000 0.540 162 S N 1.957 117.751 115.700 0.157 0.000 2.672 162 S HA 0.609 5.080 4.470 0.002 0.000 0.276 162 S C 0.040 174.752 174.600 0.186 0.000 1.207 162 S CA -0.512 57.783 58.200 0.158 0.000 1.002 162 S CB 1.528 64.773 63.200 0.076 0.000 0.998 162 S HN 0.459 nan 8.310 nan 0.000 0.542 163 S N 0.830 116.558 115.700 0.045 0.000 2.548 163 S HA 0.274 4.745 4.470 0.002 0.000 0.277 163 S C 0.907 175.435 174.600 -0.120 0.000 1.315 163 S CA -0.261 57.843 58.200 -0.159 0.000 1.050 163 S CB 0.262 63.348 63.200 -0.189 0.000 0.918 163 S HN 0.836 nan 8.310 nan 0.000 0.497 164 T N 1.537 115.994 114.554 -0.161 0.000 3.129 164 T HA 0.279 4.631 4.350 0.002 0.000 0.267 164 T C 0.099 174.713 174.700 -0.144 0.000 1.018 164 T CA -0.341 61.695 62.100 -0.108 0.000 0.903 164 T CB -0.243 68.593 68.868 -0.053 0.000 1.067 164 T HN 0.335 nan 8.240 nan 0.000 0.549 165 V N 2.294 122.077 119.914 -0.219 0.000 2.572 165 V HA 0.565 4.686 4.120 0.002 0.000 0.291 165 V C 1.364 177.285 176.094 -0.288 0.000 1.039 165 V CA -0.131 62.025 62.300 -0.240 0.000 1.055 165 V CB 0.636 32.289 31.823 -0.284 0.000 0.969 165 V HN 0.636 nan 8.190 nan 0.000 0.482 166 G N 3.361 112.024 108.800 -0.228 0.000 2.537 166 G HA2 0.490 4.451 3.960 0.002 0.000 0.297 166 G HA3 0.490 4.451 3.960 0.002 0.000 0.297 166 G C -1.248 173.428 174.900 -0.374 0.000 1.310 166 G CA -0.470 44.501 45.100 -0.214 0.000 1.027 166 G HN 0.530 nan 8.290 nan 0.000 0.505 167 Y N -0.264 119.962 120.300 -0.124 0.000 2.387 167 Y HA 0.348 4.900 4.550 0.003 0.000 0.330 167 Y C -1.107 174.728 175.900 -0.108 0.000 1.133 167 Y CA -1.924 56.054 58.100 -0.202 0.000 1.152 167 Y CB 2.470 40.812 38.460 -0.197 0.000 1.215 167 Y HN 0.317 nan 8.280 nan 0.000 0.466 168 P HA -0.005 nan 4.420 nan 0.000 0.249 168 P C 0.875 178.157 177.300 -0.029 0.000 1.229 168 P CA 0.880 64.034 63.100 0.090 0.000 0.788 168 P CB 0.144 31.974 31.700 0.216 0.000 1.072 169 A N 1.411 124.176 122.820 -0.091 0.000 1.958 169 A HA -0.226 4.096 4.320 0.002 0.000 0.221 169 A C 2.337 179.806 177.584 -0.192 0.000 1.178 169 A CA 1.748 53.722 52.037 -0.106 0.000 0.642 169 A CB -1.231 17.706 19.000 -0.106 0.000 0.816 169 A HN 0.144 nan 8.150 nan 0.000 0.453 170 K N -1.634 118.514 120.400 -0.420 0.000 2.209 170 K HA -0.109 4.212 4.320 0.002 0.000 0.204 170 K C -0.483 175.949 176.600 -0.280 0.000 1.048 170 K CA 0.410 56.393 56.287 -0.507 0.000 0.940 170 K CB -0.189 31.689 32.500 -1.036 0.000 0.729 170 K HN 0.536 nan 8.250 nan 0.000 0.451 171 Y N 0.963 121.231 120.300 -0.054 0.000 2.425 171 Y HA 0.035 4.586 4.550 0.002 0.000 0.331 171 Y C -1.519 174.373 175.900 -0.013 0.000 1.157 171 Y CA -2.588 55.518 58.100 0.010 0.000 1.372 171 Y CB 0.165 38.658 38.460 0.055 0.000 1.253 171 Y HN 0.064 nan 8.280 nan 0.000 0.536 172 P HA -0.194 nan 4.420 nan 0.000 0.218 172 P C 1.384 178.722 177.300 0.064 0.000 1.148 172 P CA 2.118 65.263 63.100 0.076 0.000 0.822 172 P CB 0.080 31.815 31.700 0.059 0.000 0.784 173 S N -1.879 113.866 115.700 0.076 0.000 2.481 173 S HA 0.002 4.474 4.470 0.002 0.000 0.231 173 S C 0.853 175.484 174.600 0.051 0.000 0.996 173 S CA 0.247 58.473 58.200 0.044 0.000 0.942 173 S CB -1.055 62.156 63.200 0.018 0.000 0.768 173 S HN -0.097 nan 8.310 nan 0.000 0.520 174 V N 1.981 121.941 119.914 0.076 0.000 2.532 174 V HA 0.434 4.555 4.120 0.002 0.000 0.295 174 V C 0.040 176.157 176.094 0.038 0.000 1.041 174 V CA -0.983 61.356 62.300 0.065 0.000 0.926 174 V CB 1.451 33.331 31.823 0.094 0.000 0.992 174 V HN 0.366 nan 8.190 nan 0.000 0.457 175 I N 3.639 124.230 120.570 0.034 0.000 2.337 175 I HA 0.450 4.622 4.170 0.002 0.000 0.291 175 I C 0.658 176.784 176.117 0.015 0.000 1.046 175 I CA 0.068 61.382 61.300 0.024 0.000 1.324 175 I CB 1.126 39.146 38.000 0.034 0.000 1.409 175 I HN 0.718 nan 8.210 nan 0.000 0.494 176 A N 7.214 130.030 122.820 -0.007 0.000 2.289 176 A HA 0.643 4.964 4.320 0.002 0.000 0.298 176 A C -0.397 177.180 177.584 -0.013 0.000 1.208 176 A CA -0.402 51.620 52.037 -0.026 0.000 0.845 176 A CB 0.550 19.508 19.000 -0.071 0.000 1.125 176 A HN 0.483 nan 8.150 nan 0.000 0.517 177 V N 2.895 122.812 119.914 0.004 0.000 2.384 177 V HA 0.656 4.777 4.120 0.002 0.000 0.287 177 V C 0.886 176.991 176.094 0.018 0.000 1.020 177 V CA -0.126 62.187 62.300 0.022 0.000 0.850 177 V CB 1.386 33.241 31.823 0.052 0.000 0.987 177 V HN 1.094 nan 8.190 nan 0.000 0.436 178 G N 2.738 111.539 108.800 0.003 0.000 2.491 178 G HA2 0.735 4.696 3.960 0.002 0.000 0.327 178 G HA3 0.735 4.696 3.960 0.002 0.000 0.327 178 G C -0.553 174.350 174.900 0.006 0.000 1.189 178 G CA -0.368 44.723 45.100 -0.016 0.000 0.956 178 G HN 1.071 nan 8.290 nan 0.000 0.491 179 A N -0.451 122.360 122.820 -0.015 0.000 2.317 179 A HA 0.761 5.082 4.320 0.002 0.000 0.327 179 A C 0.055 177.595 177.584 -0.073 0.000 1.178 179 A CA -0.440 51.595 52.037 -0.002 0.000 0.817 179 A CB 1.294 20.346 19.000 0.086 0.000 1.189 179 A HN 1.819 nan 8.150 nan 0.000 0.489 180 V N 0.034 119.948 119.914 -0.001 0.000 3.113 180 V HA 0.825 4.946 4.120 0.002 0.000 0.316 180 V C -0.340 175.798 176.094 0.074 0.000 1.125 180 V CA -0.716 61.600 62.300 0.025 0.000 1.026 180 V CB 1.695 33.573 31.823 0.092 0.000 1.080 180 V HN 0.949 nan 8.190 nan 0.000 0.444 181 D N 0.749 121.190 120.400 0.069 0.000 2.539 181 D HA 0.308 4.950 4.640 0.002 0.000 0.280 181 D C 1.382 177.733 176.300 0.085 0.000 1.208 181 D CA 0.173 54.229 54.000 0.094 0.000 1.088 181 D CB 0.610 41.425 40.800 0.025 0.000 1.149 181 D HN 0.758 nan 8.370 nan 0.000 0.596 182 S N -1.341 114.289 115.700 -0.117 0.000 2.474 182 S HA -0.136 4.335 4.470 0.002 0.000 0.235 182 S C 1.581 176.135 174.600 -0.075 0.000 0.997 182 S CA 0.918 58.987 58.200 -0.220 0.000 0.949 182 S CB -0.912 61.855 63.200 -0.722 0.000 0.766 182 S HN 0.548 nan 8.310 nan 0.000 0.517 183 S N 1.206 116.875 115.700 -0.052 0.000 2.605 183 S HA 0.225 4.696 4.470 0.002 0.000 0.217 183 S C 0.468 175.074 174.600 0.010 0.000 0.958 183 S CA 0.020 58.207 58.200 -0.022 0.000 0.919 183 S CB -0.537 62.647 63.200 -0.027 0.000 0.780 183 S HN 0.450 nan 8.310 nan 0.000 0.507 184 N N 0.035 118.758 118.700 0.039 0.000 2.925 184 N HA -0.151 4.590 4.740 0.002 0.000 0.244 184 N C -0.299 175.284 175.510 0.122 0.000 1.000 184 N CA 1.310 54.401 53.050 0.069 0.000 0.895 184 N CB -1.420 37.090 38.487 0.037 0.000 1.119 184 N HN 0.688 nan 8.380 nan 0.000 0.569 185 Q N 1.465 121.323 119.800 0.096 0.000 2.288 185 Q HA 0.310 4.651 4.340 0.002 0.000 0.254 185 Q C 0.271 176.328 176.000 0.095 0.000 0.932 185 Q CA -0.396 55.482 55.803 0.125 0.000 0.902 185 Q CB 0.789 29.557 28.738 0.050 0.000 1.203 185 Q HN 0.273 nan 8.270 nan 0.000 0.415 186 R N 2.432 122.985 120.500 0.087 0.000 2.570 186 R HA 0.352 4.693 4.340 0.002 0.000 0.277 186 R C -0.827 175.348 176.300 -0.208 0.000 1.039 186 R CA 0.228 56.218 56.100 -0.184 0.000 1.065 186 R CB 0.285 30.291 30.300 -0.490 0.000 0.964 186 R HN 0.735 nan 8.270 nan 0.000 0.428 187 A N 3.178 125.793 122.820 -0.341 0.000 2.440 187 A HA 0.099 4.420 4.320 0.002 0.000 0.251 187 A C 1.327 178.570 177.584 -0.568 0.000 1.089 187 A CA 0.195 51.884 52.037 -0.580 0.000 0.779 187 A CB 0.516 18.799 19.000 -1.195 0.000 1.022 187 A HN 1.024 nan 8.150 nan 0.000 0.492 188 S N 1.852 117.335 115.700 -0.361 0.000 2.419 188 S HA -0.233 4.238 4.470 0.002 0.000 0.235 188 S C 1.307 175.845 174.600 -0.104 0.000 1.019 188 S CA 1.878 59.985 58.200 -0.155 0.000 0.982 188 S CB -0.817 62.369 63.200 -0.024 0.000 0.789 188 S HN 1.106 nan 8.310 nan 0.000 0.490 189 F N 1.712 121.672 119.950 0.016 0.000 2.512 189 F HA 0.436 4.965 4.527 0.002 0.000 0.296 189 F C 1.086 176.887 175.800 0.003 0.000 1.110 189 F CA -0.367 57.641 58.000 0.013 0.000 1.446 189 F CB -1.100 37.910 39.000 0.017 0.000 1.092 189 F HN 0.096 nan 8.300 nan 0.000 0.554 190 S N 1.545 117.107 115.700 -0.231 0.000 2.546 190 S HA 0.090 4.561 4.470 0.002 0.000 0.290 190 S C 0.545 175.118 174.600 -0.046 0.000 1.262 190 S CA -0.355 57.786 58.200 -0.098 0.000 1.083 190 S CB -0.205 62.846 63.200 -0.247 0.000 0.859 190 S HN 0.388 nan 8.310 nan 0.000 0.495 191 S N 2.827 118.518 115.700 -0.016 0.000 2.566 191 S HA 0.311 4.782 4.470 0.002 0.000 0.280 191 S C 0.093 174.587 174.600 -0.175 0.000 1.343 191 S CA -0.221 57.935 58.200 -0.074 0.000 1.036 191 S CB 0.579 63.733 63.200 -0.077 0.000 0.866 191 S HN 0.832 nan 8.310 nan 0.000 0.526 192 V N -0.694 119.061 119.914 -0.264 0.000 3.074 192 V HA 1.102 5.224 4.120 0.002 0.000 0.314 192 V C 0.112 175.723 176.094 -0.804 0.000 1.117 192 V CA -0.100 61.888 62.300 -0.521 0.000 1.014 192 V CB 1.346 32.864 31.823 -0.508 0.000 1.057 192 V HN 1.225 nan 8.190 nan 0.000 0.438 193 G N 1.646 109.649 108.800 -1.328 0.000 2.353 193 G HA2 0.370 4.331 3.960 0.002 0.000 0.308 193 G HA3 0.370 4.331 3.960 0.002 0.000 0.308 193 G C -2.926 171.462 174.900 -0.853 0.000 1.418 193 G CA 0.081 44.341 45.100 -1.399 0.000 0.966 193 G HN 0.584 nan 8.290 nan 0.000 0.638 194 P HA 0.047 nan 4.420 nan 0.000 0.223 194 P C 1.011 178.217 177.300 -0.156 0.000 1.151 194 P CA 1.173 64.169 63.100 -0.173 0.000 0.787 194 P CB 0.223 31.900 31.700 -0.038 0.000 0.788 195 E N -0.872 119.204 120.200 -0.206 0.000 2.481 195 E HA 0.031 4.382 4.350 0.002 0.000 0.195 195 E C 0.575 177.085 176.600 -0.151 0.000 1.047 195 E CA -0.128 56.178 56.400 -0.157 0.000 0.867 195 E CB -0.618 28.967 29.700 -0.191 0.000 0.858 195 E HN 0.143 nan 8.360 nan 0.000 0.513 196 L N 1.311 122.420 121.223 -0.190 0.000 2.455 196 L HA 0.029 4.370 4.340 0.002 0.000 0.272 196 L C 0.511 177.338 176.870 -0.073 0.000 1.174 196 L CA 0.685 55.441 54.840 -0.142 0.000 0.869 196 L CB 0.668 42.612 42.059 -0.191 0.000 1.130 196 L HN -0.062 nan 8.230 nan 0.000 0.474 197 D N 3.182 123.558 120.400 -0.040 0.000 2.652 197 D HA 0.135 4.776 4.640 0.002 0.000 0.261 197 D C 0.024 176.333 176.300 0.014 0.000 1.024 197 D CA 1.305 55.300 54.000 -0.009 0.000 0.958 197 D CB 0.456 41.254 40.800 -0.003 0.000 1.113 197 D HN 0.401 nan 8.370 nan 0.000 0.471 198 V N -2.120 117.806 119.914 0.020 0.000 3.181 198 V HA 0.615 4.736 4.120 0.002 0.000 0.308 198 V C -1.057 175.062 176.094 0.043 0.000 1.214 198 V CA -1.039 61.285 62.300 0.041 0.000 1.053 198 V CB 2.688 34.537 31.823 0.042 0.000 1.069 198 V HN -0.140 nan 8.190 nan 0.000 0.441 199 M N 1.634 121.270 119.600 0.061 0.000 2.598 199 M HA 0.960 5.441 4.480 0.002 0.000 0.317 199 M C -0.178 176.145 176.300 0.039 0.000 1.179 199 M CA -0.404 54.931 55.300 0.057 0.000 0.936 199 M CB 1.644 34.307 32.600 0.105 0.000 1.713 199 M HN 1.342 nan 8.290 nan 0.000 0.460 200 A N 1.971 124.799 122.820 0.014 0.000 2.609 200 A HA 0.873 5.194 4.320 0.002 0.000 0.291 200 A C -2.900 174.615 177.584 -0.116 0.000 1.096 200 A CA -1.408 50.593 52.037 -0.060 0.000 0.684 200 A CB 1.312 20.297 19.000 -0.025 0.000 1.282 200 A HN 0.503 nan 8.150 nan 0.000 0.412 201 P HA 0.289 nan 4.420 nan 0.000 0.264 201 P C 0.670 177.900 177.300 -0.117 0.000 1.193 201 P CA 0.949 63.916 63.100 -0.221 0.000 0.763 201 P CB 0.727 32.130 31.700 -0.496 0.000 0.810 202 G N 1.673 110.531 108.800 0.097 0.000 4.596 202 G HA2 0.281 4.242 3.960 0.002 0.000 0.276 202 G HA3 0.281 4.242 3.960 0.002 0.000 0.276 202 G C -0.723 174.374 174.900 0.327 0.000 1.013 202 G CA 0.023 45.252 45.100 0.214 0.000 0.778 202 G HN 0.386 nan 8.290 nan 0.000 0.389 203 V N 0.935 121.046 119.914 0.329 0.000 2.487 203 V HA 0.516 4.637 4.120 0.002 0.000 0.298 203 V C 0.492 176.795 176.094 0.348 0.000 1.028 203 V CA -0.537 61.971 62.300 0.346 0.000 0.860 203 V CB 1.251 33.247 31.823 0.288 0.000 0.991 203 V HN 0.405 nan 8.190 nan 0.000 0.427 204 S N 4.307 120.163 115.700 0.259 0.000 3.608 204 S HA -0.125 4.346 4.470 0.002 0.000 0.382 204 S C -0.043 174.737 174.600 0.299 0.000 0.945 204 S CA 0.095 58.439 58.200 0.240 0.000 1.256 204 S CB -1.132 62.197 63.200 0.214 0.000 0.913 204 S HN 0.523 nan 8.310 nan 0.000 0.518 205 I N 1.247 121.966 120.570 0.249 0.000 2.352 205 I HA 0.194 4.365 4.170 0.002 0.000 0.290 205 I C 1.119 177.389 176.117 0.256 0.000 1.036 205 I CA -0.775 60.651 61.300 0.209 0.000 1.336 205 I CB 0.715 38.854 38.000 0.232 0.000 1.407 205 I HN 0.599 nan 8.210 nan 0.000 0.497 206 C N 6.470 125.861 119.300 0.152 0.000 2.415 206 C HA 0.660 5.122 4.460 0.002 0.000 0.369 206 C C 0.717 175.700 174.990 -0.012 0.000 1.279 206 C CA 0.255 59.359 59.018 0.143 0.000 1.886 206 C CB 0.097 27.904 27.740 0.111 0.000 2.468 206 C HN 0.958 nan 8.230 nan 0.000 0.553 207 S N 2.485 118.130 115.700 -0.091 0.000 2.790 207 S HA 0.711 5.183 4.470 0.002 0.000 0.292 207 S C -0.409 174.135 174.600 -0.093 0.000 1.197 207 S CA 0.015 58.015 58.200 -0.333 0.000 0.851 207 S CB 1.400 64.017 63.200 -0.972 0.000 1.217 207 S HN 0.978 nan 8.310 nan 0.000 0.526 208 T N 1.345 115.780 114.554 -0.200 0.000 2.907 208 T HA 0.638 4.989 4.350 0.002 0.000 0.298 208 T C -0.260 174.346 174.700 -0.157 0.000 1.017 208 T CA -0.367 61.542 62.100 -0.319 0.000 1.118 208 T CB -0.059 68.408 68.868 -0.668 0.000 0.948 208 T HN 0.459 nan 8.240 nan 0.000 0.531 209 L N 2.809 123.969 121.223 -0.106 0.000 2.354 209 L HA 0.522 4.863 4.340 0.002 0.000 0.264 209 L C -2.532 174.382 176.870 0.074 0.000 1.008 209 L CA -3.098 51.756 54.840 0.024 0.000 0.819 209 L CB 2.442 44.533 42.059 0.053 0.000 1.339 209 L HN 0.394 nan 8.230 nan 0.000 0.420 210 P HA 0.058 nan 4.420 nan 0.000 0.266 210 P C 0.394 177.697 177.300 0.006 0.000 1.193 210 P CA 0.598 63.735 63.100 0.062 0.000 0.770 210 P CB 0.490 32.214 31.700 0.041 0.000 0.836 211 G N 2.450 111.227 108.800 -0.038 0.000 2.248 211 G HA2 -0.293 3.669 3.960 0.002 0.000 0.263 211 G HA3 -0.293 3.669 3.960 0.002 0.000 0.263 211 G C 0.396 175.188 174.900 -0.181 0.000 1.082 211 G CA 0.093 45.138 45.100 -0.091 0.000 0.863 211 G HN 0.757 nan 8.290 nan 0.000 0.495 212 N N -1.388 117.076 118.700 -0.393 0.000 2.705 212 N HA -0.183 4.559 4.740 0.002 0.000 0.255 212 N C 0.315 175.590 175.510 -0.392 0.000 1.008 212 N CA 2.141 54.796 53.050 -0.659 0.000 0.742 212 N CB -0.719 37.532 38.487 -0.393 0.000 0.906 212 N HN 0.986 nan 8.380 nan 0.000 0.541 213 K N -0.017 120.198 120.400 -0.308 0.000 2.346 213 K HA 0.616 4.937 4.320 0.002 0.000 0.238 213 K C -0.981 175.336 176.600 -0.473 0.000 1.039 213 K CA -0.620 55.541 56.287 -0.210 0.000 0.861 213 K CB 1.216 33.684 32.500 -0.054 0.000 1.278 213 K HN 0.108 nan 8.250 nan 0.000 0.460 214 Y N -1.181 119.198 120.300 0.131 0.000 2.504 214 Y HA 0.607 5.158 4.550 0.002 0.000 0.344 214 Y C 0.127 176.090 175.900 0.105 0.000 1.023 214 Y CA -0.840 57.324 58.100 0.107 0.000 1.020 214 Y CB 2.820 41.327 38.460 0.079 0.000 1.282 214 Y HN 0.742 nan 8.280 nan 0.000 0.454 215 G N 0.192 109.156 108.800 0.273 0.000 2.576 215 G HA2 0.670 4.632 3.960 0.002 0.000 0.290 215 G HA3 0.670 4.632 3.960 0.002 0.000 0.290 215 G C -1.973 173.093 174.900 0.277 0.000 1.442 215 G CA -0.548 44.681 45.100 0.215 0.000 0.792 215 G HN 0.765 nan 8.290 nan 0.000 0.491 216 A N -0.034 122.902 122.820 0.193 0.000 2.312 216 A HA 0.907 5.228 4.320 0.002 0.000 0.328 216 A C -0.090 177.523 177.584 0.050 0.000 1.158 216 A CA -0.463 51.695 52.037 0.202 0.000 0.821 216 A CB 1.176 20.272 19.000 0.160 0.000 1.170 216 A HN 0.629 nan 8.150 nan 0.000 0.490 217 K N 0.390 120.777 120.400 -0.022 0.000 2.512 217 K HA 0.653 4.974 4.320 0.002 0.000 0.263 217 K C -1.278 175.306 176.600 -0.026 0.000 0.966 217 K CA -0.602 55.583 56.287 -0.171 0.000 0.851 217 K CB 2.508 34.698 32.500 -0.518 0.000 1.395 217 K HN 0.583 nan 8.250 nan 0.000 0.440 218 S N 0.004 115.667 115.700 -0.063 0.000 2.526 218 S HA 0.904 5.375 4.470 0.002 0.000 0.293 218 S C -0.720 173.756 174.600 -0.208 0.000 1.092 218 S CA -0.691 57.493 58.200 -0.028 0.000 0.980 218 S CB 1.894 65.093 63.200 -0.003 0.000 1.048 218 S HN 0.893 nan 8.310 nan 0.000 0.483 219 G N 0.566 109.330 108.800 -0.060 0.000 2.350 219 G HA2 0.259 4.221 3.960 0.002 0.000 0.304 219 G HA3 0.259 4.221 3.960 0.002 0.000 0.304 219 G C 0.317 175.352 174.900 0.226 0.000 1.421 219 G CA -0.042 44.983 45.100 -0.125 0.000 0.934 219 G HN 0.695 nan 8.290 nan 0.000 0.632 220 T N -1.931 112.775 114.554 0.253 0.000 3.035 220 T HA 0.020 4.371 4.350 0.002 0.000 0.268 220 T C 2.264 177.056 174.700 0.154 0.000 1.109 220 T CA 2.169 64.397 62.100 0.214 0.000 1.119 220 T CB -0.061 68.908 68.868 0.168 0.000 0.900 220 T HN 0.484 nan 8.240 nan 0.000 0.503 221 S N 1.206 116.991 115.700 0.142 0.000 2.419 221 S HA 0.051 4.522 4.470 0.002 0.000 0.233 221 S C 1.717 176.373 174.600 0.092 0.000 1.016 221 S CA 1.087 59.370 58.200 0.139 0.000 0.974 221 S CB -0.381 62.958 63.200 0.231 0.000 0.786 221 S HN 0.378 nan 8.310 nan 0.000 0.492 222 M N 0.710 120.383 119.600 0.122 0.000 2.394 222 M HA 0.268 4.749 4.480 0.002 0.000 0.266 222 M C 2.141 178.595 176.300 0.256 0.000 1.098 222 M CA 0.698 56.099 55.300 0.168 0.000 1.149 222 M CB -0.688 32.030 32.600 0.197 0.000 1.369 222 M HN 0.277 nan 8.290 nan 0.000 0.450 223 A N -1.104 121.847 122.820 0.218 0.000 1.872 223 A HA -0.111 4.211 4.320 0.002 0.000 0.214 223 A C 2.355 180.069 177.584 0.216 0.000 1.187 223 A CA 1.900 54.065 52.037 0.212 0.000 0.614 223 A CB -1.135 17.942 19.000 0.129 0.000 0.826 223 A HN 0.417 nan 8.150 nan 0.000 0.442 224 S N 0.100 115.890 115.700 0.150 0.000 2.374 224 S HA -0.106 4.365 4.470 0.002 0.000 0.227 224 S C -0.148 174.514 174.600 0.104 0.000 1.037 224 S CA 1.782 60.050 58.200 0.114 0.000 1.024 224 S CB -0.781 62.475 63.200 0.094 0.000 0.861 224 S HN 0.506 nan 8.310 nan 0.000 0.456 225 P HA -0.021 nan 4.420 nan 0.000 0.223 225 P C 0.449 177.740 177.300 -0.015 0.000 1.151 225 P CA 1.178 64.284 63.100 0.009 0.000 0.787 225 P CB -0.285 31.382 31.700 -0.055 0.000 0.788 226 H N -0.431 118.651 119.070 0.020 0.000 2.389 226 H HA -0.062 4.495 4.556 0.002 0.000 0.299 226 H C 1.987 177.333 175.328 0.029 0.000 1.081 226 H CA 1.311 57.368 56.048 0.015 0.000 1.345 226 H CB -0.992 28.773 29.762 0.004 0.000 1.393 226 H HN -0.095 nan 8.280 nan 0.000 0.520 227 V N 0.484 120.493 119.914 0.158 0.000 2.379 227 V HA -0.192 3.930 4.120 0.002 0.000 0.245 227 V C 2.568 178.713 176.094 0.084 0.000 1.044 227 V CA 1.457 63.821 62.300 0.106 0.000 1.036 227 V CB -0.984 30.893 31.823 0.091 0.000 0.664 227 V HN 0.559 nan 8.190 nan 0.000 0.453 228 A N 0.913 123.778 122.820 0.075 0.000 1.877 228 A HA -0.099 4.222 4.320 0.002 0.000 0.216 228 A C 2.431 180.051 177.584 0.061 0.000 1.186 228 A CA 2.017 54.093 52.037 0.065 0.000 0.620 228 A CB -1.300 17.736 19.000 0.061 0.000 0.822 228 A HN 0.518 nan 8.150 nan 0.000 0.443 229 G N -0.564 108.265 108.800 0.048 0.000 2.418 229 G HA2 -0.007 3.954 3.960 0.002 0.000 0.217 229 G HA3 -0.007 3.954 3.960 0.002 0.000 0.217 229 G C 1.736 176.675 174.900 0.065 0.000 1.158 229 G CA 1.498 46.626 45.100 0.046 0.000 0.771 229 G HN 0.811 nan 8.290 nan 0.000 0.545 230 A N 1.234 124.097 122.820 0.072 0.000 1.902 230 A HA 0.250 4.571 4.320 0.002 0.000 0.217 230 A C 2.835 180.461 177.584 0.070 0.000 1.181 230 A CA 2.279 54.359 52.037 0.073 0.000 0.623 230 A CB -0.838 18.210 19.000 0.079 0.000 0.818 230 A HN 0.813 nan 8.150 nan 0.000 0.443 231 A N -0.116 122.749 122.820 0.075 0.000 1.908 231 A HA 0.117 4.438 4.320 0.002 0.000 0.218 231 A C 2.497 180.123 177.584 0.069 0.000 1.181 231 A CA 2.197 54.282 52.037 0.081 0.000 0.627 231 A CB -1.005 18.044 19.000 0.081 0.000 0.818 231 A HN 1.089 nan 8.150 nan 0.000 0.445 232 A N -0.335 122.523 122.820 0.064 0.000 1.933 232 A HA -0.022 4.299 4.320 0.002 0.000 0.218 232 A C 2.169 179.782 177.584 0.047 0.000 1.175 232 A CA 1.455 53.527 52.037 0.059 0.000 0.628 232 A CB -0.545 18.494 19.000 0.063 0.000 0.814 232 A HN 0.480 nan 8.150 nan 0.000 0.444 233 L N -0.729 120.525 121.223 0.052 0.000 2.056 233 L HA -0.163 4.178 4.340 0.002 0.000 0.207 233 L C 2.494 179.337 176.870 -0.046 0.000 1.078 233 L CA 1.229 56.093 54.840 0.040 0.000 0.749 233 L CB -0.569 41.531 42.059 0.068 0.000 0.901 233 L HN 0.368 nan 8.230 nan 0.000 0.433 234 I N -0.087 120.464 120.570 -0.032 0.000 2.163 234 I HA -0.341 3.831 4.170 0.002 0.000 0.243 234 I C 2.431 178.465 176.117 -0.137 0.000 1.085 234 I CA 1.480 62.732 61.300 -0.080 0.000 1.347 234 I CB -0.239 37.794 38.000 0.055 0.000 1.044 234 I HN 0.218 nan 8.210 nan 0.000 0.408 235 L N 0.286 121.484 121.223 -0.042 0.000 2.201 235 L HA -0.179 4.163 4.340 0.002 0.000 0.212 235 L C 2.720 179.551 176.870 -0.066 0.000 1.105 235 L CA 1.473 56.297 54.840 -0.028 0.000 0.775 235 L CB -0.548 41.534 42.059 0.038 0.000 0.913 235 L HN 0.391 nan 8.230 nan 0.000 0.440 236 S N -0.582 115.081 115.700 -0.062 0.000 2.414 236 S HA -0.198 4.273 4.470 0.002 0.000 0.227 236 S C 1.972 176.523 174.600 -0.082 0.000 1.022 236 S CA 0.890 59.083 58.200 -0.012 0.000 0.958 236 S CB -0.082 63.160 63.200 0.070 0.000 0.797 236 S HN 0.382 nan 8.310 nan 0.000 0.493 237 K N 0.623 120.789 120.400 -0.389 0.000 2.137 237 K HA 0.023 4.345 4.320 0.002 0.000 0.202 237 K C 0.108 176.201 176.600 -0.846 0.000 1.052 237 K CA 0.730 56.486 56.287 -0.885 0.000 0.961 237 K CB 0.096 31.704 32.500 -1.487 0.000 0.741 237 K HN 0.465 nan 8.250 nan 0.000 0.452 238 H N 0.525 119.277 119.070 -0.530 0.000 2.423 238 H HA 0.177 4.734 4.556 0.002 0.000 0.237 238 H C -2.211 172.923 175.328 -0.323 0.000 1.391 238 H CA -1.919 53.751 56.048 -0.630 0.000 1.453 238 H CB 1.564 30.344 29.762 -1.637 0.000 1.484 238 H HN 0.196 nan 8.280 nan 0.000 0.505 239 P HA -0.136 nan 4.420 nan 0.000 0.222 239 P C 1.092 178.434 177.300 0.070 0.000 1.147 239 P CA 0.988 64.092 63.100 0.006 0.000 0.790 239 P CB 0.383 32.086 31.700 0.005 0.000 0.780 240 N N -2.234 116.530 118.700 0.108 0.000 2.336 240 N HA -0.069 4.672 4.740 0.002 0.000 0.189 240 N C 0.055 175.734 175.510 0.282 0.000 1.113 240 N CA -0.067 53.082 53.050 0.165 0.000 0.858 240 N CB -0.471 38.110 38.487 0.158 0.000 0.970 240 N HN 0.029 nan 8.380 nan 0.000 0.471 241 W N 3.268 124.590 121.300 0.036 0.000 2.190 241 W HA 0.197 4.859 4.660 0.002 0.000 0.330 241 W C 1.136 177.657 176.519 0.004 0.000 1.299 241 W CA -0.620 56.727 57.345 0.004 0.000 1.215 241 W CB 0.365 29.820 29.460 -0.008 0.000 1.147 241 W HN -0.071 nan 8.180 nan 0.000 0.563 242 T N 0.201 114.847 114.554 0.153 0.000 2.816 242 T HA 0.063 4.415 4.350 0.002 0.000 0.282 242 T C 1.301 176.048 174.700 0.079 0.000 0.993 242 T CA -0.334 61.812 62.100 0.076 0.000 0.994 242 T CB 0.816 69.688 68.868 0.006 0.000 1.025 242 T HN 0.462 nan 8.240 nan 0.000 0.529 243 N N 0.987 119.720 118.700 0.056 0.000 2.149 243 N HA -0.148 4.593 4.740 0.002 0.000 0.188 243 N C 1.493 177.018 175.510 0.024 0.000 1.019 243 N CA 1.901 54.982 53.050 0.052 0.000 0.857 243 N CB -1.702 36.807 38.487 0.036 0.000 0.997 243 N HN 0.687 nan 8.380 nan 0.000 0.426 244 T N 1.206 115.755 114.554 -0.010 0.000 2.746 244 T HA -0.144 4.207 4.350 0.002 0.000 0.267 244 T C 1.901 176.551 174.700 -0.083 0.000 1.039 244 T CA 1.559 63.634 62.100 -0.042 0.000 1.142 244 T CB -0.260 68.573 68.868 -0.059 0.000 0.866 244 T HN 0.391 nan 8.240 nan 0.000 0.444 245 Q N 0.209 119.929 119.800 -0.133 0.000 2.079 245 Q HA -0.051 4.290 4.340 0.002 0.000 0.200 245 Q C 2.609 178.503 176.000 -0.176 0.000 0.974 245 Q CA 1.060 56.673 55.803 -0.316 0.000 0.840 245 Q CB -0.411 27.959 28.738 -0.613 0.000 0.898 245 Q HN 0.329 nan 8.270 nan 0.000 0.430 246 V N 1.010 120.964 119.914 0.067 0.000 2.255 246 V HA -0.314 3.808 4.120 0.002 0.000 0.247 246 V C 2.360 178.516 176.094 0.103 0.000 1.051 246 V CA 2.179 64.605 62.300 0.210 0.000 1.018 246 V CB -0.608 31.343 31.823 0.214 0.000 0.641 246 V HN 0.335 nan 8.190 nan 0.000 0.445 247 R N -0.059 120.469 120.500 0.047 0.000 2.080 247 R HA -0.197 4.145 4.340 0.002 0.000 0.236 247 R C 2.660 178.963 176.300 0.005 0.000 1.137 247 R CA 2.021 58.138 56.100 0.028 0.000 0.943 247 R CB -0.567 29.742 30.300 0.014 0.000 0.846 247 R HN 0.484 nan 8.270 nan 0.000 0.431 248 S N -0.436 115.242 115.700 -0.037 0.000 2.370 248 S HA -0.162 4.309 4.470 0.002 0.000 0.226 248 S C 2.036 176.611 174.600 -0.042 0.000 1.033 248 S CA 1.867 60.033 58.200 -0.056 0.000 1.011 248 S CB -0.373 62.765 63.200 -0.104 0.000 0.852 248 S HN 0.475 nan 8.310 nan 0.000 0.457 249 S N 0.423 116.098 115.700 -0.041 0.000 2.368 249 S HA 0.015 4.486 4.470 0.002 0.000 0.225 249 S C 1.830 176.467 174.600 0.062 0.000 1.030 249 S CA 1.358 59.572 58.200 0.023 0.000 0.999 249 S CB -0.542 62.733 63.200 0.125 0.000 0.844 249 S HN 0.582 nan 8.310 nan 0.000 0.459 250 L N 0.830 122.095 121.223 0.070 0.000 2.017 250 L HA -0.083 4.258 4.340 0.002 0.000 0.208 250 L C 2.677 179.574 176.870 0.044 0.000 1.073 250 L CA 1.585 56.465 54.840 0.065 0.000 0.745 250 L CB -0.477 41.624 42.059 0.069 0.000 0.894 250 L HN 0.374 nan 8.230 nan 0.000 0.432 251 E N -0.205 120.013 120.200 0.030 0.000 2.107 251 E HA -0.152 4.199 4.350 0.002 0.000 0.191 251 E C 1.680 178.290 176.600 0.017 0.000 0.982 251 E CA 0.827 57.240 56.400 0.022 0.000 0.809 251 E CB -0.017 29.690 29.700 0.012 0.000 0.756 251 E HN 0.452 nan 8.360 nan 0.000 0.459 252 N N 0.229 118.935 118.700 0.010 0.000 2.494 252 N HA -0.066 4.675 4.740 0.002 0.000 0.182 252 N C 1.154 176.672 175.510 0.013 0.000 1.076 252 N CA 1.217 54.270 53.050 0.005 0.000 0.908 252 N CB 0.281 38.761 38.487 -0.012 0.000 0.967 252 N HN 0.199 nan 8.380 nan 0.000 0.449 253 T N -3.031 111.538 114.554 0.024 0.000 3.252 253 T HA 0.119 4.470 4.350 0.002 0.000 0.286 253 T C 0.596 175.312 174.700 0.028 0.000 1.013 253 T CA -0.580 61.537 62.100 0.028 0.000 0.914 253 T CB -0.452 68.441 68.868 0.042 0.000 1.131 253 T HN 0.066 nan 8.240 nan 0.000 0.529 254 T N 0.453 115.022 114.554 0.026 0.000 2.802 254 T HA 0.316 4.668 4.350 0.002 0.000 0.305 254 T C 0.134 174.843 174.700 0.015 0.000 1.053 254 T CA -0.261 61.854 62.100 0.025 0.000 1.058 254 T CB 0.501 69.387 68.868 0.029 0.000 0.988 254 T HN 0.142 nan 8.240 nan 0.000 0.539 255 T N 2.820 117.382 114.554 0.013 0.000 2.727 255 T HA 0.262 4.613 4.350 0.002 0.000 0.298 255 T C 0.328 175.019 174.700 -0.014 0.000 0.942 255 T CA -0.661 61.438 62.100 -0.001 0.000 0.997 255 T CB 0.218 69.085 68.868 -0.001 0.000 0.917 255 T HN 0.472 nan 8.240 nan 0.000 0.487 256 K N 3.995 124.380 120.400 -0.025 0.000 2.412 256 K HA 0.302 4.624 4.320 0.002 0.000 0.281 256 K C 0.134 176.669 176.600 -0.109 0.000 1.027 256 K CA -0.100 56.159 56.287 -0.046 0.000 0.989 256 K CB 0.775 33.254 32.500 -0.035 0.000 0.935 256 K HN 0.475 nan 8.250 nan 0.000 0.475 257 L N 0.914 122.020 121.223 -0.194 0.000 2.666 257 L HA 0.373 4.714 4.340 0.002 0.000 0.213 257 L C 1.348 177.911 176.870 -0.511 0.000 1.734 257 L CA -0.528 54.048 54.840 -0.441 0.000 2.979 257 L CB -0.350 41.342 42.059 -0.612 0.000 2.784 257 L HN 0.752 nan 8.230 nan 0.000 0.797 258 G N -1.045 107.186 108.800 -0.949 0.000 2.582 258 G HA2 0.129 4.090 3.960 0.002 0.000 0.232 258 G HA3 0.129 4.090 3.960 0.002 0.000 0.232 258 G C -1.232 173.687 174.900 0.032 0.000 1.458 258 G CA -0.240 44.647 45.100 -0.356 0.000 1.062 258 G HN 0.441 nan 8.290 nan 0.000 0.566 259 D N -1.378 119.169 120.400 0.245 0.000 2.423 259 D HA 0.167 4.808 4.640 0.002 0.000 0.238 259 D C 1.996 178.514 176.300 0.364 0.000 1.142 259 D CA 0.724 54.894 54.000 0.282 0.000 0.884 259 D CB 1.009 42.003 40.800 0.324 0.000 1.199 259 D HN 0.237 nan 8.370 nan 0.000 0.438 260 S N 2.672 118.519 115.700 0.244 0.000 2.419 260 S HA -0.230 4.241 4.470 0.002 0.000 0.233 260 S C 1.900 176.603 174.600 0.172 0.000 1.016 260 S CA 0.405 58.719 58.200 0.191 0.000 0.974 260 S CB -0.530 62.740 63.200 0.118 0.000 0.786 260 S HN 0.629 nan 8.310 nan 0.000 0.492 261 F N 1.087 121.058 119.950 0.035 0.000 2.293 261 F HA 0.066 4.595 4.527 0.002 0.000 0.300 261 F C 1.598 177.163 175.800 -0.392 0.000 1.086 261 F CA 0.957 58.848 58.000 -0.182 0.000 1.375 261 F CB -0.072 38.789 39.000 -0.231 0.000 1.045 261 F HN 0.168 nan 8.300 nan 0.000 0.516 262 Y N -3.379 117.034 120.300 0.187 0.000 2.535 262 Y HA 0.096 4.647 4.550 0.002 0.000 0.266 262 Y C 0.822 176.551 175.900 -0.285 0.000 1.088 262 Y CA 0.527 58.596 58.100 -0.052 0.000 1.285 262 Y CB -0.023 38.410 38.460 -0.045 0.000 1.166 262 Y HN -0.036 nan 8.280 nan 0.000 0.525 263 Y N -0.919 119.462 120.300 0.134 0.000 2.563 263 Y HA 0.407 4.958 4.550 0.002 0.000 0.250 263 Y C 1.547 177.463 175.900 0.026 0.000 1.126 263 Y CA -0.147 57.993 58.100 0.067 0.000 1.231 263 Y CB 0.634 39.141 38.460 0.079 0.000 1.288 263 Y HN 0.100 nan 8.280 nan 0.000 0.537 264 G N 1.255 110.140 108.800 0.141 0.000 2.596 264 G HA2 -0.436 3.525 3.960 0.002 0.000 0.295 264 G HA3 -0.436 3.525 3.960 0.002 0.000 0.295 264 G C 0.897 175.856 174.900 0.097 0.000 1.240 264 G CA 0.799 45.942 45.100 0.072 0.000 0.985 264 G HN 0.253 nan 8.290 nan 0.000 0.555 265 K N 1.808 122.247 120.400 0.066 0.000 2.486 265 K HA 0.463 4.785 4.320 0.002 0.000 0.194 265 K C 1.330 177.964 176.600 0.057 0.000 1.033 265 K CA 1.828 58.147 56.287 0.054 0.000 1.004 265 K CB -0.152 32.370 32.500 0.036 0.000 0.798 265 K HN 1.967 nan 8.250 nan 0.000 0.495 266 G N -0.030 108.822 108.800 0.087 0.000 2.352 266 G HA2 -0.147 3.814 3.960 0.002 0.000 0.324 266 G HA3 -0.147 3.814 3.960 0.002 0.000 0.324 266 G C -1.835 173.114 174.900 0.080 0.000 1.249 266 G CA -0.675 44.474 45.100 0.081 0.000 1.053 266 G HN 0.084 nan 8.290 nan 0.000 0.492 267 L N 1.434 122.693 121.223 0.061 0.000 2.331 267 L HA 0.699 5.041 4.340 0.002 0.000 0.278 267 L C 1.146 178.040 176.870 0.040 0.000 1.106 267 L CA -0.567 54.304 54.840 0.053 0.000 0.824 267 L CB 0.513 42.599 42.059 0.044 0.000 1.142 267 L HN 0.835 nan 8.230 nan 0.000 0.443 268 I N 1.884 122.478 120.570 0.041 0.000 2.836 268 I HA 0.321 4.492 4.170 0.002 0.000 0.285 268 I C -0.108 176.031 176.117 0.037 0.000 1.174 268 I CA -0.053 61.272 61.300 0.043 0.000 1.405 268 I CB 0.475 38.507 38.000 0.052 0.000 1.385 268 I HN 0.725 nan 8.210 nan 0.000 0.594 269 N N 4.533 123.256 118.700 0.038 0.000 2.609 269 N HA 0.153 4.894 4.740 0.002 0.000 0.268 269 N C -0.018 175.515 175.510 0.038 0.000 1.106 269 N CA -0.571 52.498 53.050 0.033 0.000 0.823 269 N CB 1.818 40.321 38.487 0.028 0.000 1.263 269 N HN 0.682 nan 8.380 nan 0.000 0.533 270 V N 3.512 123.446 119.914 0.034 0.000 2.515 270 V HA -0.159 3.962 4.120 0.002 0.000 0.250 270 V C 2.189 178.298 176.094 0.025 0.000 1.058 270 V CA 2.160 64.480 62.300 0.034 0.000 1.064 270 V CB -0.259 31.582 31.823 0.030 0.000 0.675 270 V HN 0.773 nan 8.190 nan 0.000 0.461 271 Q N -0.300 119.510 119.800 0.017 0.000 2.020 271 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 271 Q C 2.226 178.245 176.000 0.031 0.000 0.982 271 Q CA 2.241 58.054 55.803 0.017 0.000 0.838 271 Q CB -0.344 28.401 28.738 0.012 0.000 0.899 271 Q HN 0.702 nan 8.270 nan 0.000 0.423 272 A N 0.622 123.465 122.820 0.037 0.000 1.898 272 A HA -0.058 4.264 4.320 0.002 0.000 0.216 272 A C 2.265 179.892 177.584 0.071 0.000 1.181 272 A CA 1.567 53.633 52.037 0.048 0.000 0.620 272 A CB -0.904 18.120 19.000 0.040 0.000 0.819 272 A HN 0.557 nan 8.150 nan 0.000 0.442 273 A N -0.184 122.682 122.820 0.076 0.000 1.933 273 A HA 0.186 4.508 4.320 0.002 0.000 0.218 273 A C 2.345 180.028 177.584 0.164 0.000 1.175 273 A CA 1.865 53.973 52.037 0.118 0.000 0.628 273 A CB -0.801 18.264 19.000 0.109 0.000 0.814 273 A HN 1.074 nan 8.150 nan 0.000 0.444 274 A N -1.665 121.210 122.820 0.091 0.000 2.167 274 A HA 0.237 4.558 4.320 0.002 0.000 0.214 274 A C 0.891 178.549 177.584 0.124 0.000 1.151 274 A CA 0.859 52.923 52.037 0.045 0.000 0.735 274 A CB -0.361 18.584 19.000 -0.091 0.000 0.802 274 A HN 0.660 nan 8.150 nan 0.000 0.467 275 Q N 0.000 119.882 119.800 0.137 0.000 2.315 275 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 275 Q CA 0.000 55.896 55.803 0.154 0.000 1.022 275 Q CB 0.000 28.876 28.738 0.230 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481