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 1v5i_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT XMASPHVAGA 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 0.000 177.545 177.584 -0.065 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 Q N 0.778 120.544 119.800 -0.057 0.000 2.241 2 Q HA 0.660 4.991 4.340 -0.015 0.000 0.254 2 Q C -0.380 175.581 176.000 -0.066 0.000 0.917 2 Q CA -0.210 55.548 55.803 -0.075 0.000 0.919 2 Q CB 1.305 30.013 28.738 -0.051 0.000 1.237 2 Q HN 1.016 nan 8.270 nan 0.000 0.434 3 S N 2.709 118.356 115.700 -0.089 0.000 2.501 3 S HA 0.509 4.969 4.470 -0.015 0.000 0.301 3 S C -1.051 173.526 174.600 -0.038 0.000 1.096 3 S CA -0.678 57.488 58.200 -0.057 0.000 1.063 3 S CB 1.406 64.566 63.200 -0.068 0.000 1.042 3 S HN 0.494 nan 8.310 nan 0.000 0.494 4 V N 6.541 126.452 119.914 -0.004 0.000 2.333 4 V HA 0.368 4.479 4.120 -0.015 0.000 0.274 4 V C -2.138 173.973 176.094 0.028 0.000 1.028 4 V CA -1.727 60.581 62.300 0.013 0.000 0.851 4 V CB 0.620 32.463 31.823 0.032 0.000 1.000 4 V HN 0.769 nan 8.190 nan 0.000 0.456 5 P HA -0.014 nan 4.420 nan 0.000 0.265 5 P C 0.591 177.910 177.300 0.031 0.000 1.187 5 P CA -0.011 63.100 63.100 0.018 0.000 0.766 5 P CB 0.257 31.933 31.700 -0.039 0.000 0.820 6 Y N 1.906 122.245 120.300 0.065 0.000 2.193 6 Y HA -0.195 4.346 4.550 -0.015 0.000 0.285 6 Y C 2.112 178.055 175.900 0.073 0.000 1.166 6 Y CA 1.848 59.983 58.100 0.058 0.000 1.181 6 Y CB -1.648 36.841 38.460 0.048 0.000 0.976 6 Y HN 0.376 nan 8.280 nan 0.000 0.520 7 G N 0.736 109.117 108.800 -0.698 0.000 2.422 7 G HA2 -0.199 3.751 3.960 -0.015 0.000 0.218 7 G HA3 -0.199 3.751 3.960 -0.015 0.000 0.218 7 G C 1.620 176.521 174.900 0.003 0.000 1.146 7 G CA 1.411 46.257 45.100 -0.422 0.000 0.769 7 G HN 0.424 nan 8.290 nan 0.000 0.547 8 V N 0.983 120.929 119.914 0.054 0.000 2.358 8 V HA -0.160 3.951 4.120 -0.015 0.000 0.246 8 V C 3.065 179.177 176.094 0.031 0.000 1.047 8 V CA 2.194 64.534 62.300 0.067 0.000 1.035 8 V CB -0.364 31.476 31.823 0.029 0.000 0.658 8 V HN 0.354 nan 8.190 nan 0.000 0.452 9 S N -0.980 114.741 115.700 0.035 0.000 2.387 9 S HA -0.227 4.234 4.470 -0.015 0.000 0.226 9 S C 1.972 176.599 174.600 0.045 0.000 1.026 9 S CA 1.358 59.578 58.200 0.034 0.000 0.972 9 S CB -0.252 62.984 63.200 0.060 0.000 0.814 9 S HN 0.650 nan 8.310 nan 0.000 0.477 10 Q N 0.950 120.793 119.800 0.071 0.000 2.135 10 Q HA -0.100 4.231 4.340 -0.015 0.000 0.204 10 Q C 1.861 177.885 176.000 0.040 0.000 0.981 10 Q CA 1.437 57.285 55.803 0.076 0.000 0.856 10 Q CB -0.262 28.547 28.738 0.118 0.000 0.902 10 Q HN 0.795 nan 8.270 nan 0.000 0.425 11 I N -2.962 117.627 120.570 0.031 0.000 3.684 11 I HA 0.128 4.289 4.170 -0.015 0.000 0.304 11 I C -0.351 175.778 176.117 0.019 0.000 1.278 11 I CA 0.104 61.422 61.300 0.031 0.000 1.272 11 I CB 0.068 38.101 38.000 0.055 0.000 1.029 11 I HN 0.028 nan 8.210 nan 0.000 0.458 12 K N 0.440 120.842 120.400 0.004 0.000 3.192 12 K HA -0.217 4.094 4.320 -0.015 0.000 0.278 12 K C 1.161 177.720 176.600 -0.068 0.000 1.164 12 K CA 0.430 56.705 56.287 -0.019 0.000 0.816 12 K CB -1.878 30.622 32.500 -0.000 0.000 1.256 12 K HN 0.636 nan 8.250 nan 0.000 0.497 13 A N 0.264 123.015 122.820 -0.115 0.000 1.930 13 A HA -0.032 4.278 4.320 -0.015 0.000 0.217 13 A C -0.611 176.621 177.584 -0.587 0.000 1.175 13 A CA 1.125 53.000 52.037 -0.270 0.000 0.627 13 A CB -0.572 18.293 19.000 -0.226 0.000 0.815 13 A HN 0.251 nan 8.150 nan 0.000 0.443 14 P HA -0.154 nan 4.420 nan 0.000 0.218 14 P C 1.705 178.911 177.300 -0.156 0.000 1.148 14 P CA 1.833 64.737 63.100 -0.327 0.000 0.822 14 P CB -0.060 31.579 31.700 -0.102 0.000 0.784 15 A N -0.658 122.101 122.820 -0.103 0.000 1.908 15 A HA -0.177 4.133 4.320 -0.015 0.000 0.218 15 A C 2.159 179.750 177.584 0.012 0.000 1.181 15 A CA 1.483 53.505 52.037 -0.025 0.000 0.627 15 A CB -1.594 17.401 19.000 -0.008 0.000 0.818 15 A HN 0.136 nan 8.150 nan 0.000 0.445 16 L N -1.734 119.489 121.223 0.001 0.000 2.109 16 L HA -0.143 4.187 4.340 -0.015 0.000 0.207 16 L C 2.482 179.464 176.870 0.188 0.000 1.086 16 L CA 1.288 56.210 54.840 0.136 0.000 0.760 16 L CB -0.841 41.303 42.059 0.142 0.000 0.910 16 L HN 0.551 nan 8.230 nan 0.000 0.437 17 H N -0.418 118.679 119.070 0.046 0.000 2.352 17 H HA -0.158 4.389 4.556 -0.016 0.000 0.299 17 H C 2.541 177.847 175.328 -0.036 0.000 1.097 17 H CA 1.346 57.396 56.048 0.003 0.000 1.311 17 H CB 0.074 29.836 29.762 0.001 0.000 1.377 17 H HN 0.403 nan 8.280 nan 0.000 0.504 18 S N 0.721 116.483 115.700 0.103 0.000 2.469 18 S HA -0.156 4.305 4.470 -0.015 0.000 0.238 18 S C 1.682 176.264 174.600 -0.030 0.000 0.998 18 S CA 0.964 59.180 58.200 0.027 0.000 0.957 18 S CB -0.049 63.164 63.200 0.022 0.000 0.764 18 S HN 0.488 nan 8.310 nan 0.000 0.514 19 Q N 0.352 120.122 119.800 -0.050 0.000 2.360 19 Q HA 0.345 4.676 4.340 -0.015 0.000 0.202 19 Q C 1.193 176.914 176.000 -0.465 0.000 0.915 19 Q CA 0.247 55.950 55.803 -0.167 0.000 0.943 19 Q CB 0.370 29.090 28.738 -0.030 0.000 1.064 19 Q HN 0.774 nan 8.270 nan 0.000 0.511 20 G N 0.372 108.967 108.800 -0.341 0.000 2.157 20 G HA2 -0.252 3.699 3.960 -0.015 0.000 0.239 20 G HA3 -0.252 3.699 3.960 -0.015 0.000 0.239 20 G C -0.587 174.054 174.900 -0.432 0.000 0.982 20 G CA -0.415 44.449 45.100 -0.395 0.000 0.650 20 G HN 0.267 nan 8.290 nan 0.000 0.527 21 Y N 1.458 121.762 120.300 0.006 0.000 2.434 21 Y HA 0.543 5.084 4.550 -0.015 0.000 0.341 21 Y C 1.349 177.288 175.900 0.064 0.000 0.965 21 Y CA -0.315 57.785 58.100 0.001 0.000 1.205 21 Y CB 1.520 39.965 38.460 -0.025 0.000 1.121 21 Y HN 0.248 nan 8.280 nan 0.000 0.507 22 T N -2.107 112.522 114.554 0.126 0.000 3.209 22 T HA 0.396 4.737 4.350 -0.015 0.000 0.295 22 T C 1.206 175.922 174.700 0.026 0.000 0.977 22 T CA 0.037 62.153 62.100 0.027 0.000 0.922 22 T CB 0.066 68.857 68.868 -0.127 0.000 1.152 22 T HN 0.909 nan 8.240 nan 0.000 0.527 23 G N 1.478 110.318 108.800 0.066 0.000 2.141 23 G HA2 -0.253 3.697 3.960 -0.015 0.000 0.242 23 G HA3 -0.253 3.697 3.960 -0.015 0.000 0.242 23 G C 0.105 175.026 174.900 0.034 0.000 0.982 23 G CA -0.144 44.985 45.100 0.049 0.000 0.662 23 G HN 0.710 nan 8.290 nan 0.000 0.527 24 S N 1.128 116.844 115.700 0.026 0.000 2.546 24 S HA 0.328 4.789 4.470 -0.015 0.000 0.290 24 S C 1.291 175.908 174.600 0.028 0.000 1.290 24 S CA 0.575 58.785 58.200 0.016 0.000 1.069 24 S CB 0.485 63.688 63.200 0.005 0.000 0.846 24 S HN 0.697 nan 8.310 nan 0.000 0.495 25 N N -1.023 117.697 118.700 0.034 0.000 2.909 25 N HA -0.154 4.577 4.740 -0.015 0.000 0.242 25 N C -0.624 174.923 175.510 0.062 0.000 0.975 25 N CA 0.703 53.781 53.050 0.047 0.000 0.921 25 N CB -1.418 37.088 38.487 0.032 0.000 1.112 25 N HN 0.382 nan 8.380 nan 0.000 0.581 26 V N 1.544 121.499 119.914 0.068 0.000 2.407 26 V HA 0.206 4.317 4.120 -0.015 0.000 0.278 26 V C 0.706 176.877 176.094 0.127 0.000 1.037 26 V CA -0.458 61.889 62.300 0.079 0.000 0.900 26 V CB 1.803 33.666 31.823 0.065 0.000 0.983 26 V HN -0.016 nan 8.190 nan 0.000 0.459 27 K N 3.948 124.432 120.400 0.140 0.000 2.262 27 K HA 0.575 4.886 4.320 -0.015 0.000 0.282 27 K C -1.057 175.660 176.600 0.195 0.000 1.066 27 K CA -0.400 56.027 56.287 0.234 0.000 0.901 27 K CB 1.628 34.177 32.500 0.082 0.000 1.089 27 K HN 0.454 nan 8.250 nan 0.000 0.476 28 V N 2.549 122.635 119.914 0.287 0.000 2.409 28 V HA 0.371 4.482 4.120 -0.015 0.000 0.291 28 V C -0.199 176.070 176.094 0.293 0.000 1.020 28 V CA -1.012 61.418 62.300 0.216 0.000 0.848 28 V CB 1.437 33.348 31.823 0.147 0.000 0.990 28 V HN 0.846 nan 8.190 nan 0.000 0.430 29 A N 4.863 127.823 122.820 0.234 0.000 2.276 29 A HA 0.684 4.994 4.320 -0.015 0.000 0.300 29 A C -0.327 177.360 177.584 0.172 0.000 1.235 29 A CA -0.376 51.816 52.037 0.259 0.000 0.867 29 A CB 0.783 19.936 19.000 0.255 0.000 1.137 29 A HN 0.685 nan 8.150 nan 0.000 0.527 30 V N 5.517 125.521 119.914 0.149 0.000 2.304 30 V HA 0.154 4.265 4.120 -0.015 0.000 0.262 30 V C 0.074 176.218 176.094 0.084 0.000 1.061 30 V CA 0.031 62.392 62.300 0.101 0.000 0.872 30 V CB 0.248 32.116 31.823 0.076 0.000 1.077 30 V HN 0.731 nan 8.190 nan 0.000 0.480 31 I N 5.324 125.946 120.570 0.088 0.000 2.294 31 I HA 0.343 4.504 4.170 -0.015 0.000 0.295 31 I C 0.350 176.518 176.117 0.084 0.000 1.098 31 I CA 0.610 61.953 61.300 0.072 0.000 1.277 31 I CB 0.182 38.230 38.000 0.081 0.000 1.434 31 I HN 0.663 nan 8.210 nan 0.000 0.498 32 D N 2.571 123.016 120.400 0.076 0.000 4.243 32 D HA 0.091 4.722 4.640 -0.015 0.000 0.333 32 D C 0.456 176.807 176.300 0.085 0.000 1.611 32 D CA -0.098 53.971 54.000 0.115 0.000 0.979 32 D CB 1.153 42.054 40.800 0.168 0.000 1.457 32 D HN 0.285 nan 8.370 nan 0.000 0.646 33 S N 0.041 115.809 115.700 0.112 0.000 2.710 33 S HA 0.503 4.964 4.470 -0.015 0.000 0.224 33 S C 0.893 175.513 174.600 0.035 0.000 0.948 33 S CA 0.894 59.138 58.200 0.073 0.000 0.949 33 S CB -0.063 63.196 63.200 0.099 0.000 0.778 33 S HN 0.926 nan 8.310 nan 0.000 0.498 34 G N 0.594 109.403 108.800 0.014 0.000 2.566 34 G HA2 0.016 3.967 3.960 -0.015 0.000 0.599 34 G HA3 0.016 3.967 3.960 -0.015 0.000 0.599 34 G C -1.156 173.758 174.900 0.024 0.000 1.292 34 G CA -0.592 44.493 45.100 -0.024 0.000 0.922 34 G HN 0.578 nan 8.290 nan 0.000 0.514 35 I N 0.102 120.699 120.570 0.045 0.000 2.607 35 I HA 0.269 4.430 4.170 -0.015 0.000 0.290 35 I C -0.991 175.187 176.117 0.102 0.000 1.129 35 I CA -0.789 60.552 61.300 0.068 0.000 1.042 35 I CB 2.174 40.218 38.000 0.075 0.000 1.242 35 I HN 0.564 nan 8.210 nan 0.000 0.421 36 D N 4.048 124.490 120.400 0.069 0.000 2.367 36 D HA 0.021 4.652 4.640 -0.015 0.000 0.255 36 D C 1.318 177.663 176.300 0.074 0.000 1.300 36 D CA 0.164 54.211 54.000 0.078 0.000 0.959 36 D CB 0.861 41.703 40.800 0.070 0.000 1.064 36 D HN 0.576 nan 8.370 nan 0.000 0.509 37 S N 1.513 117.260 115.700 0.078 0.000 2.507 37 S HA -0.175 4.286 4.470 -0.015 0.000 0.235 37 S C 1.670 176.252 174.600 -0.030 0.000 0.988 37 S CA 0.802 58.996 58.200 -0.010 0.000 0.944 37 S CB -0.292 62.825 63.200 -0.138 0.000 0.762 37 S HN 0.374 nan 8.310 nan 0.000 0.526 38 S N -0.001 115.699 115.700 0.000 0.000 2.548 38 S HA 0.086 4.547 4.470 -0.015 0.000 0.215 38 S C 0.630 175.221 174.600 -0.015 0.000 0.976 38 S CA -0.548 57.639 58.200 -0.022 0.000 0.908 38 S CB -0.740 62.442 63.200 -0.029 0.000 0.781 38 S HN 0.646 nan 8.310 nan 0.000 0.519 39 H N 3.531 122.562 119.070 -0.066 0.000 3.004 39 H HA 0.154 4.701 4.556 -0.015 0.000 0.316 39 H C -1.902 173.388 175.328 -0.063 0.000 1.014 39 H CA -0.978 55.019 56.048 -0.084 0.000 1.454 39 H CB 1.207 30.902 29.762 -0.112 0.000 1.472 39 H HN 0.098 nan 8.280 nan 0.000 0.571 40 P HA -0.111 nan 4.420 nan 0.000 0.219 40 P C 0.623 178.028 177.300 0.175 0.000 1.146 40 P CA 1.244 64.374 63.100 0.049 0.000 0.808 40 P CB 0.340 32.029 31.700 -0.018 0.000 0.779 41 D N -1.430 119.224 120.400 0.423 0.000 2.358 41 D HA 0.185 4.815 4.640 -0.015 0.000 0.224 41 D C -0.106 176.224 176.300 0.049 0.000 1.123 41 D CA 0.162 54.294 54.000 0.221 0.000 0.833 41 D CB -0.118 40.859 40.800 0.295 0.000 0.946 41 D HN 0.076 nan 8.370 nan 0.000 0.505 42 L N 0.095 121.348 121.223 0.050 0.000 2.409 42 L HA 0.500 4.830 4.340 -0.015 0.000 0.262 42 L C -0.272 176.580 176.870 -0.030 0.000 0.992 42 L CA -0.886 53.934 54.840 -0.033 0.000 0.817 42 L CB 2.662 44.678 42.059 -0.071 0.000 1.350 42 L HN -0.405 nan 8.230 nan 0.000 0.411 43 K N 1.920 122.284 120.400 -0.060 0.000 2.463 43 K HA 0.612 4.923 4.320 -0.015 0.000 0.255 43 K C -1.428 175.104 176.600 -0.115 0.000 0.942 43 K CA -0.611 55.626 56.287 -0.083 0.000 0.814 43 K CB 2.759 35.212 32.500 -0.078 0.000 1.122 43 K HN 0.212 nan 8.250 nan 0.000 0.425 44 V N 2.669 122.493 119.914 -0.150 0.000 2.398 44 V HA 0.225 4.336 4.120 -0.015 0.000 0.286 44 V C 0.759 176.691 176.094 -0.271 0.000 1.026 44 V CA -0.288 61.900 62.300 -0.187 0.000 0.868 44 V CB 1.309 33.047 31.823 -0.140 0.000 0.982 44 V HN 1.001 nan 8.190 nan 0.000 0.443 45 A N 3.621 126.209 122.820 -0.386 0.000 2.072 45 A HA 0.626 4.937 4.320 -0.015 0.000 0.216 45 A C 1.111 178.523 177.584 -0.287 0.000 1.156 45 A CA 1.160 52.943 52.037 -0.424 0.000 0.701 45 A CB -0.083 18.522 19.000 -0.658 0.000 0.816 45 A HN 1.342 nan 8.150 nan 0.000 0.458 46 G N -3.789 104.890 108.800 -0.202 0.000 2.336 46 G HA2 0.587 4.538 3.960 -0.015 0.000 0.286 46 G HA3 0.587 4.538 3.960 -0.015 0.000 0.286 46 G C -0.235 175.005 174.900 0.566 0.000 1.269 46 G CA 0.104 45.389 45.100 0.309 0.000 0.873 46 G HN 1.733 nan 8.290 nan 0.000 0.494 47 G N -1.975 107.144 108.800 0.531 0.000 2.356 47 G HA2 0.728 4.679 3.960 -0.015 0.000 0.288 47 G HA3 0.728 4.679 3.960 -0.015 0.000 0.288 47 G C -0.877 173.731 174.900 -0.487 0.000 1.302 47 G CA 1.054 46.094 45.100 -0.100 0.000 0.887 47 G HN 2.560 nan 8.290 nan 0.000 0.521 48 A N -1.232 121.077 122.820 -0.852 0.000 2.605 48 A HA 0.928 5.239 4.320 -0.015 0.000 0.294 48 A C -0.535 176.697 177.584 -0.587 0.000 1.062 48 A CA 0.570 52.176 52.037 -0.720 0.000 0.682 48 A CB 1.323 19.731 19.000 -0.987 0.000 1.278 48 A HN 2.168 nan 8.150 nan 0.000 0.410 49 S N 1.005 116.454 115.700 -0.418 0.000 2.454 49 S HA 0.590 5.050 4.470 -0.015 0.000 0.306 49 S C 0.297 174.731 174.600 -0.278 0.000 1.100 49 S CA -0.590 57.410 58.200 -0.333 0.000 1.087 49 S CB 0.471 63.490 63.200 -0.302 0.000 1.019 49 S HN 0.539 nan 8.310 nan 0.000 0.480 50 M N 4.043 123.491 119.600 -0.254 0.000 2.356 50 M HA 0.277 4.748 4.480 -0.015 0.000 0.262 50 M C -0.322 175.653 176.300 -0.541 0.000 1.097 50 M CA 0.144 55.288 55.300 -0.259 0.000 0.991 50 M CB -0.089 32.463 32.600 -0.081 0.000 1.450 50 M HN 0.327 nan 8.290 nan 0.000 0.495 51 V N 2.811 122.407 119.914 -0.529 0.000 2.368 51 V HA 0.140 4.251 4.120 -0.015 0.000 0.266 51 V C -1.416 174.289 176.094 -0.648 0.000 1.045 51 V CA -0.883 60.930 62.300 -0.813 0.000 0.899 51 V CB 0.889 32.461 31.823 -0.419 0.000 1.006 51 V HN 0.136 nan 8.190 nan 0.000 0.470 52 P HA -0.191 nan 4.420 nan 0.000 0.216 52 P C 1.627 178.779 177.300 -0.247 0.000 1.157 52 P CA 1.872 64.729 63.100 -0.405 0.000 0.880 52 P CB 0.156 31.662 31.700 -0.325 0.000 0.791 53 S N -2.317 113.251 115.700 -0.220 0.000 2.593 53 S HA 0.069 4.529 4.470 -0.015 0.000 0.217 53 S C 0.567 175.099 174.600 -0.115 0.000 0.966 53 S CA 0.138 58.265 58.200 -0.122 0.000 0.914 53 S CB -0.524 62.637 63.200 -0.065 0.000 0.776 53 S HN 0.159 nan 8.310 nan 0.000 0.523 54 E N 1.668 121.772 120.200 -0.159 0.000 2.914 54 E HA 0.150 4.490 4.350 -0.015 0.000 0.246 54 E C 0.082 176.582 176.600 -0.167 0.000 1.146 54 E CA -0.078 56.243 56.400 -0.132 0.000 0.803 54 E CB 1.056 30.690 29.700 -0.110 0.000 1.409 54 E HN 0.518 nan 8.360 nan 0.000 0.392 55 T N -1.180 113.285 114.554 -0.148 0.000 3.113 55 T HA -0.049 4.292 4.350 -0.015 0.000 0.263 55 T C 0.812 175.409 174.700 -0.172 0.000 1.143 55 T CA 0.158 62.162 62.100 -0.160 0.000 1.090 55 T CB 0.011 68.807 68.868 -0.119 0.000 0.922 55 T HN 0.036 nan 8.240 nan 0.000 0.521 56 N N 2.723 121.329 118.700 -0.156 0.000 2.462 56 N HA 0.245 4.976 4.740 -0.015 0.000 0.242 56 N C -1.828 173.512 175.510 -0.282 0.000 1.010 56 N CA -2.371 50.572 53.050 -0.178 0.000 0.939 56 N CB 2.054 40.499 38.487 -0.070 0.000 1.127 56 N HN 0.091 nan 8.380 nan 0.000 0.509 57 P HA -0.023 nan 4.420 nan 0.000 0.233 57 P C 0.432 177.404 177.300 -0.546 0.000 1.167 57 P CA 0.809 63.538 63.100 -0.617 0.000 0.770 57 P CB -0.045 31.141 31.700 -0.857 0.000 0.837 58 F N -0.179 119.739 119.950 -0.053 0.000 2.660 58 F HA 0.234 4.751 4.527 -0.016 0.000 0.302 58 F C 1.097 176.880 175.800 -0.028 0.000 1.103 58 F CA -0.316 57.660 58.000 -0.040 0.000 1.340 58 F CB 0.059 39.037 39.000 -0.038 0.000 1.048 58 F HN -0.170 nan 8.300 nan 0.000 0.551 59 Q N 1.251 121.083 119.800 0.053 0.000 2.381 59 Q HA 0.149 4.480 4.340 -0.015 0.000 0.263 59 Q C -1.239 174.769 176.000 0.013 0.000 1.030 59 Q CA -0.547 55.278 55.803 0.037 0.000 0.772 59 Q CB 1.854 30.601 28.738 0.016 0.000 1.232 59 Q HN -0.034 nan 8.270 nan 0.000 0.476 60 D N 2.324 122.744 120.400 0.033 0.000 2.428 60 D HA 0.092 4.722 4.640 -0.015 0.000 0.221 60 D C 0.197 176.521 176.300 0.040 0.000 1.123 60 D CA -0.207 53.815 54.000 0.036 0.000 0.869 60 D CB 0.584 41.415 40.800 0.052 0.000 1.032 60 D HN 0.324 nan 8.370 nan 0.000 0.506 61 N N 3.178 121.897 118.700 0.031 0.000 2.461 61 N HA -0.056 4.674 4.740 -0.015 0.000 0.188 61 N C 0.808 176.346 175.510 0.047 0.000 1.134 61 N CA 0.163 53.232 53.050 0.032 0.000 0.878 61 N CB 0.300 38.798 38.487 0.018 0.000 0.972 61 N HN 0.527 nan 8.380 nan 0.000 0.456 62 N N -0.024 118.716 118.700 0.066 0.000 2.591 62 N HA -0.102 4.628 4.740 -0.015 0.000 0.200 62 N C 0.898 176.487 175.510 0.131 0.000 1.040 62 N CA 1.473 54.575 53.050 0.087 0.000 0.911 62 N CB 0.413 38.955 38.487 0.092 0.000 1.259 62 N HN 0.003 nan 8.380 nan 0.000 0.438 63 S N -2.661 113.128 115.700 0.149 0.000 1.538 63 S HA -0.237 4.224 4.470 -0.015 0.000 0.249 63 S C 1.145 175.870 174.600 0.208 0.000 0.938 63 S CA 0.547 58.846 58.200 0.166 0.000 1.162 63 S CB -2.276 61.054 63.200 0.217 0.000 1.368 63 S HN 0.516 nan 8.310 nan 0.000 0.522 64 H N 1.982 121.148 119.070 0.159 0.000 2.290 64 H HA -0.026 4.520 4.556 -0.016 0.000 0.298 64 H C 2.292 177.690 175.328 0.117 0.000 1.087 64 H CA 2.647 58.795 56.048 0.167 0.000 1.291 64 H CB -0.946 28.889 29.762 0.120 0.000 1.369 64 H HN 0.671 nan 8.280 nan 0.000 0.492 65 G N -0.710 108.214 108.800 0.206 0.000 2.442 65 G HA2 -0.245 3.705 3.960 -0.015 0.000 0.219 65 G HA3 -0.245 3.705 3.960 -0.015 0.000 0.219 65 G C 1.778 176.693 174.900 0.025 0.000 1.141 65 G CA 1.284 46.450 45.100 0.110 0.000 0.763 65 G HN 0.426 nan 8.290 nan 0.000 0.554 66 T N -0.414 114.151 114.554 0.018 0.000 2.821 66 T HA -0.084 4.257 4.350 -0.015 0.000 0.267 66 T C 2.013 176.641 174.700 -0.121 0.000 1.046 66 T CA 1.121 63.193 62.100 -0.046 0.000 1.139 66 T CB -0.327 68.522 68.868 -0.033 0.000 0.871 66 T HN 0.390 nan 8.240 nan 0.000 0.454 67 H N 0.784 119.727 119.070 -0.212 0.000 2.326 67 H HA -0.012 4.534 4.556 -0.016 0.000 0.301 67 H C 2.267 177.453 175.328 -0.237 0.000 1.081 67 H CA 1.352 57.219 56.048 -0.302 0.000 1.334 67 H CB -0.326 29.154 29.762 -0.471 0.000 1.385 67 H HN 0.144 nan 8.280 nan 0.000 0.504 68 V N 1.373 121.246 119.914 -0.069 0.000 2.332 68 V HA -0.280 3.830 4.120 -0.015 0.000 0.248 68 V C 3.048 179.082 176.094 -0.099 0.000 1.055 68 V CA 1.659 63.913 62.300 -0.077 0.000 1.038 68 V CB -1.215 30.563 31.823 -0.074 0.000 0.651 68 V HN 0.564 nan 8.190 nan 0.000 0.450 69 A N 0.467 123.232 122.820 -0.091 0.000 1.908 69 A HA -0.119 4.192 4.320 -0.015 0.000 0.218 69 A C 2.415 179.914 177.584 -0.142 0.000 1.181 69 A CA 1.982 53.968 52.037 -0.086 0.000 0.627 69 A CB -1.205 17.756 19.000 -0.065 0.000 0.818 69 A HN 0.547 nan 8.150 nan 0.000 0.445 70 G N -1.398 107.271 108.800 -0.218 0.000 2.432 70 G HA2 -0.116 3.835 3.960 -0.015 0.000 0.219 70 G HA3 -0.116 3.835 3.960 -0.015 0.000 0.219 70 G C 1.517 176.274 174.900 -0.238 0.000 1.135 70 G CA 1.578 46.526 45.100 -0.254 0.000 0.767 70 G HN 0.437 nan 8.290 nan 0.000 0.550 71 T N 0.641 115.032 114.554 -0.271 0.000 2.821 71 T HA -0.056 4.285 4.350 -0.015 0.000 0.267 71 T C 2.566 177.122 174.700 -0.239 0.000 1.046 71 T CA 1.073 62.989 62.100 -0.306 0.000 1.139 71 T CB -0.075 68.579 68.868 -0.358 0.000 0.871 71 T HN 0.085 nan 8.240 nan 0.000 0.454 72 V N 0.824 120.644 119.914 -0.156 0.000 2.323 72 V HA 0.123 4.233 4.120 -0.015 0.000 0.244 72 V C 1.842 177.897 176.094 -0.066 0.000 1.041 72 V CA 1.568 63.816 62.300 -0.087 0.000 1.025 72 V CB -0.452 31.349 31.823 -0.037 0.000 0.656 72 V HN 0.514 nan 8.190 nan 0.000 0.451 73 A N -0.932 121.840 122.820 -0.080 0.000 2.709 73 A HA 0.720 5.031 4.320 -0.015 0.000 0.241 73 A C 0.458 177.992 177.584 -0.084 0.000 0.879 73 A CA 0.268 52.264 52.037 -0.068 0.000 1.120 73 A CB -0.210 18.762 19.000 -0.047 0.000 1.226 73 A HN 0.467 nan 8.150 nan 0.000 0.468 74 A N 0.607 123.366 122.820 -0.101 0.000 2.540 74 A HA 0.456 4.767 4.320 -0.015 0.000 0.239 74 A C 0.517 178.061 177.584 -0.067 0.000 1.061 74 A CA 0.186 52.168 52.037 -0.092 0.000 0.758 74 A CB -0.241 18.705 19.000 -0.090 0.000 0.991 74 A HN 0.691 nan 8.150 nan 0.000 0.502 75 L N 1.669 122.863 121.223 -0.049 0.000 2.506 75 L HA -0.012 4.319 4.340 -0.015 0.000 0.281 75 L C 0.860 177.699 176.870 -0.052 0.000 1.228 75 L CA -0.109 54.702 54.840 -0.049 0.000 0.850 75 L CB 0.088 42.131 42.059 -0.026 0.000 1.110 75 L HN 0.823 nan 8.230 nan 0.000 0.496 76 N N 2.288 120.943 118.700 -0.074 0.000 2.500 76 N HA 0.205 4.936 4.740 -0.015 0.000 0.236 76 N C -0.809 174.672 175.510 -0.050 0.000 1.022 76 N CA -0.319 52.686 53.050 -0.074 0.000 0.935 76 N CB 0.126 38.541 38.487 -0.120 0.000 1.147 76 N HN 0.720 nan 8.380 nan 0.000 0.512 77 N N -0.151 118.529 118.700 -0.033 0.000 3.662 77 N HA 0.222 4.953 4.740 -0.015 0.000 0.343 77 N C -0.499 174.998 175.510 -0.021 0.000 1.583 77 N CA -0.362 52.674 53.050 -0.024 0.000 0.710 77 N CB -0.201 38.278 38.487 -0.014 0.000 2.746 77 N HN 0.083 nan 8.380 nan 0.000 0.577 78 S N -1.109 114.582 115.700 -0.015 0.000 2.575 78 S HA 0.461 4.922 4.470 -0.015 0.000 0.237 78 S C 0.452 175.040 174.600 -0.021 0.000 0.975 78 S CA -0.620 57.570 58.200 -0.018 0.000 0.960 78 S CB -1.353 61.839 63.200 -0.014 0.000 0.822 78 S HN 0.607 nan 8.310 nan 0.000 0.472 79 I N -4.471 116.088 120.570 -0.018 0.000 3.239 79 I HA 0.871 5.032 4.170 -0.015 0.000 0.314 79 I C 0.930 177.001 176.117 -0.077 0.000 1.126 79 I CA -0.686 60.599 61.300 -0.025 0.000 0.973 79 I CB 0.961 38.985 38.000 0.041 0.000 1.252 79 I HN 0.233 nan 8.210 nan 0.000 0.463 80 G N 1.813 110.475 108.800 -0.229 0.000 2.672 80 G HA2 -0.213 3.738 3.960 -0.015 0.000 0.324 80 G HA3 -0.213 3.738 3.960 -0.015 0.000 0.324 80 G C 0.248 174.894 174.900 -0.424 0.000 1.286 80 G CA 1.730 46.436 45.100 -0.658 0.000 1.004 80 G HN 1.713 nan 8.290 nan 0.000 0.548 81 V N -2.754 117.027 119.914 -0.222 0.000 3.417 81 V HA 0.927 5.037 4.120 -0.015 0.000 0.297 81 V C -0.095 175.962 176.094 -0.062 0.000 1.271 81 V CA -0.140 62.086 62.300 -0.124 0.000 1.012 81 V CB 1.550 33.320 31.823 -0.088 0.000 1.241 81 V HN 1.741 nan 8.190 nan 0.000 0.477 82 L N 0.736 121.929 121.223 -0.049 0.000 2.438 82 L HA 0.905 5.235 4.340 -0.015 0.000 0.270 82 L C 0.148 176.999 176.870 -0.031 0.000 0.972 82 L CA 0.358 55.181 54.840 -0.028 0.000 0.831 82 L CB 1.253 43.321 42.059 0.014 0.000 1.273 82 L HN 1.115 nan 8.230 nan 0.000 0.405 83 G N 2.716 111.489 108.800 -0.046 0.000 2.562 83 G HA2 0.424 4.375 3.960 -0.015 0.000 0.275 83 G HA3 0.424 4.375 3.960 -0.015 0.000 0.275 83 G C 0.698 175.614 174.900 0.027 0.000 1.196 83 G CA -0.176 44.889 45.100 -0.059 0.000 0.908 83 G HN 0.565 nan 8.290 nan 0.000 0.524 84 V N 0.733 120.648 119.914 0.002 0.000 2.427 84 V HA 0.037 4.148 4.120 -0.015 0.000 0.248 84 V C 1.950 178.170 176.094 0.209 0.000 1.051 84 V CA 2.194 64.551 62.300 0.095 0.000 1.048 84 V CB -0.416 31.419 31.823 0.020 0.000 0.666 84 V HN 0.836 nan 8.190 nan 0.000 0.456 85 A N 0.298 123.168 122.820 0.083 0.000 3.105 85 A HA 0.516 4.827 4.320 -0.015 0.000 0.336 85 A C -1.249 176.317 177.584 -0.030 0.000 1.042 85 A CA -0.998 51.072 52.037 0.055 0.000 0.851 85 A CB 0.349 19.381 19.000 0.053 0.000 1.068 85 A HN 0.301 nan 8.150 nan 0.000 0.477 86 P HA -0.119 nan 4.420 nan 0.000 0.223 86 P C 0.870 178.110 177.300 -0.100 0.000 1.144 86 P CA 1.361 64.382 63.100 -0.131 0.000 0.783 86 P CB 0.352 31.918 31.700 -0.223 0.000 0.771 87 S N -1.291 114.359 115.700 -0.083 0.000 2.539 87 S HA 0.362 4.822 4.470 -0.015 0.000 0.221 87 S C 1.026 175.612 174.600 -0.023 0.000 0.987 87 S CA -0.341 57.827 58.200 -0.055 0.000 0.929 87 S CB -0.010 63.158 63.200 -0.053 0.000 0.832 87 S HN 0.227 nan 8.310 nan 0.000 0.492 88 A N 1.643 124.457 122.820 -0.010 0.000 2.466 88 A HA 0.450 4.761 4.320 -0.015 0.000 0.238 88 A C 0.361 177.954 177.584 0.015 0.000 1.074 88 A CA -0.048 52.002 52.037 0.022 0.000 0.774 88 A CB 0.177 19.199 19.000 0.036 0.000 1.015 88 A HN 0.252 nan 8.150 nan 0.000 0.498 89 S N 1.395 117.130 115.700 0.059 0.000 2.416 89 S HA 0.372 4.833 4.470 -0.015 0.000 0.287 89 S C -0.152 174.455 174.600 0.013 0.000 1.139 89 S CA -0.200 58.013 58.200 0.020 0.000 1.058 89 S CB -0.153 63.136 63.200 0.149 0.000 0.967 89 S HN 0.485 nan 8.310 nan 0.000 0.495 90 L N 4.220 125.362 121.223 -0.135 0.000 2.305 90 L HA 0.420 4.751 4.340 -0.015 0.000 0.281 90 L C -1.031 175.679 176.870 -0.266 0.000 1.085 90 L CA -0.455 54.339 54.840 -0.078 0.000 0.813 90 L CB 0.461 42.484 42.059 -0.059 0.000 1.157 90 L HN 0.599 nan 8.230 nan 0.000 0.436 91 Y N 1.614 121.992 120.300 0.130 0.000 2.350 91 Y HA 0.499 5.045 4.550 -0.008 0.000 0.338 91 Y C 0.295 176.249 175.900 0.088 0.000 0.961 91 Y CA -0.836 57.367 58.100 0.172 0.000 1.100 91 Y CB 1.912 40.548 38.460 0.294 0.000 1.179 91 Y HN 0.560 nan 8.280 nan 0.000 0.454 92 A N 3.522 126.441 122.820 0.165 0.000 2.316 92 A HA 0.579 4.890 4.320 -0.015 0.000 0.311 92 A C -0.848 176.627 177.584 -0.182 0.000 1.339 92 A CA -0.482 51.566 52.037 0.019 0.000 0.960 92 A CB -0.317 18.707 19.000 0.041 0.000 1.152 92 A HN 0.544 nan 8.150 nan 0.000 0.547 93 V N 4.578 124.402 119.914 -0.151 0.000 2.259 93 V HA 0.179 4.290 4.120 -0.015 0.000 0.267 93 V C 0.487 176.485 176.094 -0.160 0.000 1.051 93 V CA -0.522 61.617 62.300 -0.269 0.000 0.830 93 V CB 0.715 32.444 31.823 -0.157 0.000 1.080 93 V HN 0.860 nan 8.190 nan 0.000 0.467 94 K N 3.667 123.939 120.400 -0.213 0.000 2.338 94 K HA 0.304 4.615 4.320 -0.015 0.000 0.290 94 K C 0.600 177.154 176.600 -0.076 0.000 1.069 94 K CA -0.046 56.163 56.287 -0.129 0.000 0.941 94 K CB 1.092 33.487 32.500 -0.175 0.000 1.023 94 K HN 0.594 nan 8.250 nan 0.000 0.477 95 V N 2.541 122.472 119.914 0.027 0.000 3.398 95 V HA 0.303 4.414 4.120 -0.015 0.000 0.298 95 V C -0.162 176.090 176.094 0.264 0.000 1.496 95 V CA -0.419 61.972 62.300 0.151 0.000 1.044 95 V CB -0.084 31.836 31.823 0.162 0.000 0.880 95 V HN 0.485 nan 8.190 nan 0.000 0.443 96 L N 1.536 122.853 121.223 0.156 0.000 2.346 96 L HA 0.897 5.228 4.340 -0.015 0.000 0.276 96 L C 0.832 177.774 176.870 0.119 0.000 1.006 96 L CA -0.284 54.654 54.840 0.162 0.000 0.817 96 L CB 1.666 43.772 42.059 0.078 0.000 1.272 96 L HN 0.232 nan 8.230 nan 0.000 0.421 97 G N 0.504 109.395 108.800 0.152 0.000 2.525 97 G HA2 0.421 4.372 3.960 -0.015 0.000 0.287 97 G HA3 0.421 4.372 3.960 -0.015 0.000 0.287 97 G C 0.955 175.889 174.900 0.056 0.000 1.350 97 G CA 0.167 45.320 45.100 0.088 0.000 1.039 97 G HN 0.778 nan 8.290 nan 0.000 0.513 98 A N -0.134 122.709 122.820 0.039 0.000 1.948 98 A HA -0.122 4.188 4.320 -0.015 0.000 0.220 98 A C 1.853 179.455 177.584 0.030 0.000 1.177 98 A CA 2.400 54.457 52.037 0.032 0.000 0.636 98 A CB -0.534 18.480 19.000 0.024 0.000 0.815 98 A HN 0.650 nan 8.150 nan 0.000 0.449 99 D N -2.037 118.382 120.400 0.031 0.000 2.336 99 D HA 0.273 4.904 4.640 -0.015 0.000 0.229 99 D C 1.140 177.439 176.300 -0.001 0.000 1.061 99 D CA 0.869 54.878 54.000 0.016 0.000 0.875 99 D CB -0.775 40.036 40.800 0.018 0.000 0.904 99 D HN 0.825 nan 8.370 nan 0.000 0.525 100 G N -0.136 108.664 108.800 0.001 0.000 2.162 100 G HA2 -0.270 3.681 3.960 -0.015 0.000 0.260 100 G HA3 -0.270 3.681 3.960 -0.015 0.000 0.260 100 G C 0.312 175.192 174.900 -0.034 0.000 0.976 100 G CA 0.596 45.669 45.100 -0.044 0.000 0.655 100 G HN 0.924 nan 8.290 nan 0.000 0.533 101 S N -0.926 114.783 115.700 0.015 0.000 2.621 101 S HA 0.943 5.404 4.470 -0.015 0.000 0.302 101 S C 0.023 174.667 174.600 0.073 0.000 1.093 101 S CA 0.260 58.470 58.200 0.015 0.000 1.017 101 S CB 2.831 66.027 63.200 -0.008 0.000 1.077 101 S HN 1.914 nan 8.310 nan 0.000 0.517 102 G N 0.652 109.448 108.800 -0.007 0.000 2.703 102 G HA2 0.487 4.437 3.960 -0.015 0.000 0.294 102 G HA3 0.487 4.437 3.960 -0.015 0.000 0.294 102 G C -1.675 172.984 174.900 -0.402 0.000 1.451 102 G CA -0.802 44.249 45.100 -0.081 0.000 0.869 102 G HN 0.607 nan 8.290 nan 0.000 0.516 103 Q N 0.200 119.308 119.800 -1.154 0.000 2.340 103 Q HA 0.175 4.506 4.340 -0.015 0.000 0.249 103 Q C 0.505 176.331 176.000 -0.290 0.000 0.957 103 Q CA -0.494 54.781 55.803 -0.880 0.000 0.882 103 Q CB 1.102 28.963 28.738 -1.462 0.000 1.235 103 Q HN 0.610 nan 8.270 nan 0.000 0.439 104 Y N 0.970 121.098 120.300 -0.287 0.000 2.256 104 Y HA -0.251 4.290 4.550 -0.015 0.000 0.288 104 Y C 2.478 178.339 175.900 -0.065 0.000 1.155 104 Y CA 1.575 59.605 58.100 -0.118 0.000 1.203 104 Y CB -0.609 37.801 38.460 -0.083 0.000 0.980 104 Y HN 0.669 nan 8.280 nan 0.000 0.530 105 S N -1.432 114.301 115.700 0.054 0.000 2.399 105 S HA -0.191 4.270 4.470 -0.015 0.000 0.231 105 S C 1.769 176.522 174.600 0.254 0.000 1.022 105 S CA 1.181 59.450 58.200 0.116 0.000 0.983 105 S CB -0.858 62.403 63.200 0.101 0.000 0.803 105 S HN 0.448 nan 8.310 nan 0.000 0.480 106 W N 1.710 123.048 121.300 0.063 0.000 2.409 106 W HA 0.320 4.968 4.660 -0.020 0.000 0.299 106 W C 2.224 178.761 176.519 0.030 0.000 1.203 106 W CA -0.866 56.500 57.345 0.035 0.000 1.298 106 W CB -1.295 28.178 29.460 0.023 0.000 1.127 106 W HN 0.312 nan 8.180 nan 0.000 0.528 107 I N 0.126 120.843 120.570 0.244 0.000 2.226 107 I HA -0.310 3.850 4.170 -0.015 0.000 0.245 107 I C 2.246 178.425 176.117 0.104 0.000 1.100 107 I CA 1.422 62.800 61.300 0.129 0.000 1.374 107 I CB -0.659 37.358 38.000 0.029 0.000 1.057 107 I HN -0.174 nan 8.210 nan 0.000 0.413 108 I N 0.702 121.332 120.570 0.100 0.000 2.226 108 I HA -0.302 3.859 4.170 -0.015 0.000 0.245 108 I C 2.211 178.393 176.117 0.108 0.000 1.100 108 I CA 1.453 62.803 61.300 0.084 0.000 1.374 108 I CB -0.472 37.574 38.000 0.077 0.000 1.057 108 I HN 0.278 nan 8.210 nan 0.000 0.413 109 N N 0.974 119.757 118.700 0.138 0.000 2.244 109 N HA -0.110 4.620 4.740 -0.015 0.000 0.183 109 N C 1.829 177.433 175.510 0.156 0.000 1.016 109 N CA 1.369 54.502 53.050 0.138 0.000 0.866 109 N CB -0.238 38.331 38.487 0.137 0.000 0.980 109 N HN 0.323 nan 8.380 nan 0.000 0.430 110 G N 0.215 109.099 108.800 0.140 0.000 2.402 110 G HA2 -0.140 3.811 3.960 -0.015 0.000 0.216 110 G HA3 -0.140 3.811 3.960 -0.015 0.000 0.216 110 G C 1.535 176.554 174.900 0.198 0.000 1.162 110 G CA 0.483 45.666 45.100 0.138 0.000 0.777 110 G HN 0.314 nan 8.290 nan 0.000 0.539 111 I N 0.509 121.165 120.570 0.143 0.000 2.252 111 I HA -0.132 4.029 4.170 -0.015 0.000 0.245 111 I C 2.641 178.831 176.117 0.123 0.000 1.102 111 I CA 1.429 62.802 61.300 0.122 0.000 1.385 111 I CB -0.176 37.870 38.000 0.076 0.000 1.064 111 I HN 0.313 nan 8.210 nan 0.000 0.414 112 E N 0.546 120.819 120.200 0.122 0.000 2.077 112 E HA -0.304 4.037 4.350 -0.015 0.000 0.193 112 E C 2.170 178.836 176.600 0.111 0.000 0.989 112 E CA 1.620 58.076 56.400 0.093 0.000 0.800 112 E CB -0.268 29.486 29.700 0.090 0.000 0.746 112 E HN 0.514 nan 8.360 nan 0.000 0.452 113 W N 1.035 122.336 121.300 0.001 0.000 2.358 113 W HA -0.177 4.480 4.660 -0.004 0.000 0.303 113 W C 2.265 178.768 176.519 -0.027 0.000 1.208 113 W CA 2.384 59.724 57.345 -0.009 0.000 1.274 113 W CB -0.406 29.053 29.460 -0.001 0.000 1.138 113 W HN 0.197 nan 8.180 nan 0.000 0.515 114 A N 0.356 123.362 122.820 0.310 0.000 1.908 114 A HA -0.204 4.106 4.320 -0.015 0.000 0.218 114 A C 1.970 179.489 177.584 -0.109 0.000 1.181 114 A CA 2.067 54.179 52.037 0.126 0.000 0.627 114 A CB -1.005 18.117 19.000 0.203 0.000 0.818 114 A HN 0.419 nan 8.150 nan 0.000 0.445 115 I N -0.384 120.148 120.570 -0.063 0.000 2.202 115 I HA -0.247 3.914 4.170 -0.015 0.000 0.242 115 I C 2.942 178.960 176.117 -0.165 0.000 1.091 115 I CA 1.052 62.299 61.300 -0.088 0.000 1.368 115 I CB -0.352 37.623 38.000 -0.042 0.000 1.058 115 I HN 0.342 nan 8.210 nan 0.000 0.410 116 A N 0.688 123.381 122.820 -0.211 0.000 2.019 116 A HA -0.184 4.127 4.320 -0.015 0.000 0.219 116 A C 1.640 178.996 177.584 -0.381 0.000 1.164 116 A CA 1.882 53.763 52.037 -0.260 0.000 0.644 116 A CB -0.748 18.100 19.000 -0.253 0.000 0.805 116 A HN 0.482 nan 8.150 nan 0.000 0.449 117 N N -0.202 118.143 118.700 -0.591 0.000 2.276 117 N HA 0.142 4.873 4.740 -0.015 0.000 0.212 117 N C -0.550 174.690 175.510 -0.450 0.000 1.127 117 N CA 0.133 52.784 53.050 -0.664 0.000 0.834 117 N CB -0.159 37.556 38.487 -1.285 0.000 1.014 117 N HN 0.570 nan 8.380 nan 0.000 0.491 118 N N -0.025 118.494 118.700 -0.301 0.000 2.740 118 N HA -0.176 4.554 4.740 -0.015 0.000 0.248 118 N C -0.792 174.609 175.510 -0.181 0.000 1.062 118 N CA 0.249 53.182 53.050 -0.194 0.000 0.704 118 N CB -0.540 37.856 38.487 -0.151 0.000 0.968 118 N HN 0.205 nan 8.380 nan 0.000 0.547 119 M N 0.482 119.967 119.600 -0.192 0.000 2.248 119 M HA 0.020 4.490 4.480 -0.015 0.000 0.337 119 M C 1.297 177.574 176.300 -0.039 0.000 1.121 119 M CA 0.731 55.957 55.300 -0.124 0.000 1.155 119 M CB 0.329 32.897 32.600 -0.053 0.000 1.514 119 M HN 0.125 nan 8.290 nan 0.000 0.452 120 D N 1.072 121.474 120.400 0.003 0.000 2.277 120 D HA 0.117 4.748 4.640 -0.015 0.000 0.209 120 D C 0.052 176.382 176.300 0.050 0.000 0.970 120 D CA 0.908 54.926 54.000 0.030 0.000 0.874 120 D CB 0.737 41.564 40.800 0.046 0.000 0.982 120 D HN 0.293 nan 8.370 nan 0.000 0.504 121 V N 1.299 121.252 119.914 0.064 0.000 2.841 121 V HA 0.415 4.525 4.120 -0.015 0.000 0.310 121 V C -0.456 175.691 176.094 0.087 0.000 1.090 121 V CA -0.764 61.581 62.300 0.076 0.000 0.930 121 V CB 3.082 34.955 31.823 0.083 0.000 1.014 121 V HN -0.117 nan 8.190 nan 0.000 0.425 122 I N 3.084 123.704 120.570 0.084 0.000 2.465 122 I HA 0.460 4.621 4.170 -0.015 0.000 0.291 122 I C -0.646 175.524 176.117 0.088 0.000 1.014 122 I CA -0.438 60.919 61.300 0.094 0.000 1.093 122 I CB 2.086 40.138 38.000 0.087 0.000 1.267 122 I HN 0.719 nan 8.210 nan 0.000 0.431 123 N N 6.805 125.561 118.700 0.092 0.000 2.372 123 N HA 0.557 5.287 4.740 -0.015 0.000 0.285 123 N C -1.297 174.266 175.510 0.088 0.000 1.008 123 N CA -0.479 52.621 53.050 0.085 0.000 0.880 123 N CB 1.326 39.860 38.487 0.079 0.000 1.239 123 N HN 0.494 nan 8.380 nan 0.000 0.484 124 M N 2.464 122.114 119.600 0.083 0.000 2.016 124 M HA 0.223 4.694 4.480 -0.015 0.000 0.315 124 M C -0.542 175.814 176.300 0.093 0.000 0.930 124 M CA -0.402 54.948 55.300 0.083 0.000 0.899 124 M CB 1.340 33.978 32.600 0.064 0.000 1.401 124 M HN 0.429 nan 8.290 nan 0.000 0.386 125 S N 4.357 120.137 115.700 0.134 0.000 3.983 125 S HA 0.437 4.897 4.470 -0.015 0.000 0.194 125 S C -0.464 174.251 174.600 0.192 0.000 1.464 125 S CA -0.442 57.865 58.200 0.179 0.000 1.021 125 S CB -0.887 62.448 63.200 0.226 0.000 1.424 125 S HN 0.560 nan 8.310 nan 0.000 0.473 126 L N -2.339 118.939 121.223 0.092 0.000 2.720 126 L HA 1.076 5.407 4.340 -0.015 0.000 0.261 126 L C -0.415 176.465 176.870 0.016 0.000 1.046 126 L CA -0.813 54.048 54.840 0.036 0.000 0.886 126 L CB 0.926 42.998 42.059 0.022 0.000 1.493 126 L HN 0.135 nan 8.230 nan 0.000 0.407 127 G N -1.883 106.923 108.800 0.011 0.000 2.466 127 G HA2 0.692 4.643 3.960 -0.015 0.000 0.291 127 G HA3 0.692 4.643 3.960 -0.015 0.000 0.291 127 G C -1.513 173.432 174.900 0.075 0.000 1.460 127 G CA -0.091 45.022 45.100 0.021 0.000 0.791 127 G HN 1.170 nan 8.290 nan 0.000 0.505 128 G N -0.924 107.967 108.800 0.151 0.000 2.672 128 G HA2 0.768 4.719 3.960 -0.015 0.000 0.292 128 G HA3 0.768 4.719 3.960 -0.015 0.000 0.292 128 G C -1.942 173.106 174.900 0.247 0.000 1.375 128 G CA -0.971 44.262 45.100 0.221 0.000 0.890 128 G HN 0.448 nan 8.290 nan 0.000 0.476 129 P HA 0.101 nan 4.420 nan 0.000 0.240 129 P C 0.490 177.968 177.300 0.298 0.000 1.190 129 P CA 0.174 63.391 63.100 0.194 0.000 0.781 129 P CB 0.590 32.341 31.700 0.085 0.000 0.931 130 S N 0.340 116.157 115.700 0.196 0.000 2.513 130 S HA 0.502 4.963 4.470 -0.015 0.000 0.276 130 S C 0.902 175.362 174.600 -0.233 0.000 1.254 130 S CA -0.492 57.715 58.200 0.013 0.000 1.053 130 S CB 1.034 64.157 63.200 -0.129 0.000 0.958 130 S HN 0.130 nan 8.310 nan 0.000 0.491 131 G N 1.324 109.787 108.800 -0.562 0.000 2.569 131 G HA2 0.451 4.402 3.960 -0.015 0.000 0.249 131 G HA3 0.451 4.402 3.960 -0.015 0.000 0.249 131 G C -0.430 174.294 174.900 -0.293 0.000 1.216 131 G CA -0.378 44.104 45.100 -1.029 0.000 0.845 131 G HN 0.649 nan 8.290 nan 0.000 0.568 132 S N -0.429 115.218 115.700 -0.087 0.000 2.649 132 S HA 0.521 4.982 4.470 -0.015 0.000 0.274 132 S C 0.874 175.504 174.600 0.050 0.000 1.176 132 S CA 0.317 58.566 58.200 0.082 0.000 0.988 132 S CB 1.324 64.721 63.200 0.329 0.000 1.071 132 S HN 1.266 nan 8.310 nan 0.000 0.478 133 A N 4.523 127.346 122.820 0.004 0.000 1.902 133 A HA 0.225 4.536 4.320 -0.015 0.000 0.217 133 A C 2.254 179.805 177.584 -0.054 0.000 1.181 133 A CA 1.865 53.882 52.037 -0.033 0.000 0.623 133 A CB -1.188 17.799 19.000 -0.022 0.000 0.818 133 A HN 1.385 nan 8.150 nan 0.000 0.443 134 A N -0.638 122.175 122.820 -0.012 0.000 1.898 134 A HA 0.021 4.332 4.320 -0.015 0.000 0.216 134 A C 2.108 179.673 177.584 -0.031 0.000 1.181 134 A CA 1.631 53.663 52.037 -0.010 0.000 0.620 134 A CB -0.557 18.459 19.000 0.027 0.000 0.819 134 A HN 0.637 nan 8.150 nan 0.000 0.442 135 L N -0.010 121.211 121.223 -0.004 0.000 2.093 135 L HA -0.092 4.239 4.340 -0.015 0.000 0.208 135 L C 2.256 178.998 176.870 -0.213 0.000 1.085 135 L CA 2.535 57.353 54.840 -0.035 0.000 0.755 135 L CB -0.516 41.555 42.059 0.020 0.000 0.904 135 L HN 0.455 nan 8.230 nan 0.000 0.435 136 K N -0.708 119.402 120.400 -0.483 0.000 2.057 136 K HA -0.147 4.164 4.320 -0.015 0.000 0.207 136 K C 2.009 178.362 176.600 -0.412 0.000 1.049 136 K CA 1.273 56.994 56.287 -0.943 0.000 0.931 136 K CB -0.237 31.717 32.500 -0.910 0.000 0.714 136 K HN 0.421 nan 8.250 nan 0.000 0.440 137 A N 1.026 123.707 122.820 -0.232 0.000 1.940 137 A HA -0.130 4.181 4.320 -0.015 0.000 0.219 137 A C 2.299 179.825 177.584 -0.097 0.000 1.176 137 A CA 1.926 53.885 52.037 -0.130 0.000 0.631 137 A CB -0.770 18.183 19.000 -0.079 0.000 0.814 137 A HN 0.499 nan 8.150 nan 0.000 0.446 138 A N -0.071 122.697 122.820 -0.087 0.000 1.873 138 A HA 0.004 4.315 4.320 -0.015 0.000 0.215 138 A C 2.340 179.902 177.584 -0.037 0.000 1.186 138 A CA 2.264 54.276 52.037 -0.041 0.000 0.616 138 A CB -1.267 17.724 19.000 -0.015 0.000 0.823 138 A HN 1.115 nan 8.150 nan 0.000 0.442 139 V N -1.697 118.182 119.914 -0.059 0.000 2.427 139 V HA -0.181 3.929 4.120 -0.015 0.000 0.248 139 V C 1.760 177.836 176.094 -0.030 0.000 1.051 139 V CA 2.323 64.612 62.300 -0.018 0.000 1.048 139 V CB -1.045 30.797 31.823 0.031 0.000 0.666 139 V HN 0.360 nan 8.190 nan 0.000 0.456 140 D N 0.768 121.123 120.400 -0.076 0.000 2.117 140 D HA -0.144 4.487 4.640 -0.015 0.000 0.197 140 D C 2.076 178.356 176.300 -0.033 0.000 0.987 140 D CA 1.878 55.844 54.000 -0.056 0.000 0.829 140 D CB -0.263 40.488 40.800 -0.081 0.000 0.961 140 D HN 0.490 nan 8.370 nan 0.000 0.460 141 K N 1.146 121.525 120.400 -0.035 0.000 2.057 141 K HA -0.001 4.310 4.320 -0.015 0.000 0.207 141 K C 1.794 178.387 176.600 -0.012 0.000 1.049 141 K CA 1.403 57.677 56.287 -0.022 0.000 0.931 141 K CB -0.527 31.961 32.500 -0.021 0.000 0.714 141 K HN 0.014 nan 8.250 nan 0.000 0.440 142 A N 0.056 122.873 122.820 -0.005 0.000 1.902 142 A HA -0.101 4.210 4.320 -0.015 0.000 0.217 142 A C 2.330 179.918 177.584 0.006 0.000 1.181 142 A CA 1.879 53.919 52.037 0.005 0.000 0.623 142 A CB -0.794 18.218 19.000 0.020 0.000 0.818 142 A HN 0.122 nan 8.150 nan 0.000 0.443 143 V N -0.198 119.721 119.914 0.008 0.000 2.358 143 V HA -0.215 3.895 4.120 -0.015 0.000 0.246 143 V C 3.012 179.107 176.094 0.003 0.000 1.047 143 V CA 1.821 64.127 62.300 0.011 0.000 1.035 143 V CB -1.129 30.702 31.823 0.013 0.000 0.658 143 V HN 0.609 nan 8.190 nan 0.000 0.452 144 A N -0.553 122.265 122.820 -0.004 0.000 2.019 144 A HA -0.158 4.153 4.320 -0.015 0.000 0.219 144 A C 2.327 179.907 177.584 -0.007 0.000 1.164 144 A CA 1.944 53.977 52.037 -0.007 0.000 0.644 144 A CB -0.453 18.540 19.000 -0.012 0.000 0.805 144 A HN 0.512 nan 8.150 nan 0.000 0.449 145 S N -1.720 113.975 115.700 -0.007 0.000 2.603 145 S HA 0.342 4.803 4.470 -0.015 0.000 0.220 145 S C 1.391 175.988 174.600 -0.006 0.000 0.967 145 S CA 0.848 59.041 58.200 -0.011 0.000 0.920 145 S CB 0.104 63.294 63.200 -0.017 0.000 0.773 145 S HN 1.558 nan 8.310 nan 0.000 0.529 146 G N 0.684 109.486 108.800 0.003 0.000 2.179 146 G HA2 -0.220 3.731 3.960 -0.015 0.000 0.220 146 G HA3 -0.220 3.731 3.960 -0.015 0.000 0.220 146 G C 0.065 174.977 174.900 0.020 0.000 0.990 146 G CA -0.153 44.954 45.100 0.012 0.000 0.646 146 G HN 0.379 nan 8.290 nan 0.000 0.517 147 V N 1.325 121.249 119.914 0.018 0.000 2.583 147 V HA 0.477 4.587 4.120 -0.015 0.000 0.287 147 V C 1.090 177.208 176.094 0.039 0.000 1.051 147 V CA -0.598 61.718 62.300 0.027 0.000 1.010 147 V CB 1.812 33.649 31.823 0.024 0.000 0.988 147 V HN 0.219 nan 8.190 nan 0.000 0.478 148 V N 5.928 125.872 119.914 0.051 0.000 2.427 148 V HA 0.187 4.298 4.120 -0.015 0.000 0.268 148 V C 0.102 176.232 176.094 0.060 0.000 1.046 148 V CA -0.148 62.187 62.300 0.058 0.000 0.970 148 V CB 1.260 33.126 31.823 0.071 0.000 1.001 148 V HN 0.621 nan 8.190 nan 0.000 0.476 149 V N 6.668 126.616 119.914 0.057 0.000 2.370 149 V HA 0.473 4.584 4.120 -0.015 0.000 0.283 149 V C -0.059 176.073 176.094 0.064 0.000 1.023 149 V CA -0.431 61.907 62.300 0.063 0.000 0.857 149 V CB 1.659 33.520 31.823 0.062 0.000 0.985 149 V HN 0.596 nan 8.190 nan 0.000 0.443 150 V N 3.683 123.637 119.914 0.067 0.000 2.680 150 V HA 0.969 5.080 4.120 -0.015 0.000 0.309 150 V C 0.138 176.270 176.094 0.064 0.000 1.052 150 V CA -0.416 61.922 62.300 0.065 0.000 0.908 150 V CB 1.737 33.602 31.823 0.069 0.000 1.001 150 V HN 1.036 nan 8.190 nan 0.000 0.431 151 A N 2.685 125.537 122.820 0.055 0.000 2.587 151 A HA 0.944 5.255 4.320 -0.015 0.000 0.293 151 A C -0.284 177.325 177.584 0.041 0.000 1.087 151 A CA -0.282 51.784 52.037 0.050 0.000 0.692 151 A CB 1.584 20.606 19.000 0.037 0.000 1.291 151 A HN 1.546 nan 8.150 nan 0.000 0.407 152 A N 0.299 123.149 122.820 0.050 0.000 2.462 152 A HA 0.538 4.848 4.320 -0.015 0.000 0.243 152 A C 1.314 178.903 177.584 0.009 0.000 1.076 152 A CA 0.406 52.473 52.037 0.051 0.000 0.773 152 A CB 0.027 19.074 19.000 0.078 0.000 1.010 152 A HN 2.183 nan 8.150 nan 0.000 0.493 153 A N 1.939 124.758 122.820 -0.002 0.000 2.014 153 A HA 0.468 4.778 4.320 -0.015 0.000 0.218 153 A C 1.401 178.951 177.584 -0.058 0.000 1.163 153 A CA 1.562 53.567 52.037 -0.053 0.000 0.652 153 A CB -0.732 18.228 19.000 -0.067 0.000 0.808 153 A HN 2.786 nan 8.150 nan 0.000 0.449 154 G N -1.569 107.228 108.800 -0.004 0.000 2.406 154 G HA2 0.077 4.028 3.960 -0.015 0.000 0.680 154 G HA3 0.077 4.028 3.960 -0.015 0.000 0.680 154 G C -0.925 174.013 174.900 0.063 0.000 1.338 154 G CA -0.286 44.816 45.100 0.004 0.000 0.941 154 G HN 0.198 nan 8.290 nan 0.000 0.633 155 N N 0.466 119.206 118.700 0.068 0.000 2.535 155 N HA 0.181 4.912 4.740 -0.015 0.000 0.294 155 N C 0.366 175.941 175.510 0.108 0.000 1.408 155 N CA -0.274 52.866 53.050 0.151 0.000 0.927 155 N CB 1.165 39.661 38.487 0.015 0.000 1.276 155 N HN 0.533 nan 8.380 nan 0.000 0.505 156 E N 0.272 120.510 120.200 0.062 0.000 2.463 156 E HA 0.160 4.500 4.350 -0.015 0.000 0.193 156 E C 1.434 178.063 176.600 0.048 0.000 1.041 156 E CA -0.245 56.178 56.400 0.038 0.000 0.879 156 E CB 0.140 29.840 29.700 0.001 0.000 0.997 156 E HN 0.477 nan 8.360 nan 0.000 0.478 157 G N 1.786 110.628 108.800 0.070 0.000 2.574 157 G HA2 -0.333 3.618 3.960 -0.015 0.000 0.282 157 G HA3 -0.333 3.618 3.960 -0.015 0.000 0.282 157 G C 0.366 175.290 174.900 0.039 0.000 1.257 157 G CA 0.581 45.715 45.100 0.057 0.000 0.956 157 G HN 0.381 nan 8.290 nan 0.000 0.560 158 T N -3.433 111.166 114.554 0.074 0.000 2.943 158 T HA 0.687 5.028 4.350 -0.015 0.000 0.284 158 T C 0.251 175.005 174.700 0.091 0.000 1.015 158 T CA 0.580 62.746 62.100 0.111 0.000 1.042 158 T CB 2.052 71.045 68.868 0.207 0.000 1.055 158 T HN 1.935 nan 8.240 nan 0.000 0.500 159 S N 0.709 116.471 115.700 0.105 0.000 2.606 159 S HA 0.545 5.006 4.470 -0.015 0.000 0.156 159 S C 0.739 175.392 174.600 0.087 0.000 1.308 159 S CA 0.330 58.577 58.200 0.077 0.000 1.228 159 S CB -0.959 62.272 63.200 0.052 0.000 1.568 159 S HN 1.856 nan 8.310 nan 0.000 0.397 160 G N 2.657 111.512 108.800 0.092 0.000 2.561 160 G HA2 -0.328 3.623 3.960 -0.015 0.000 0.289 160 G HA3 -0.328 3.623 3.960 -0.015 0.000 0.289 160 G C 0.844 175.772 174.900 0.048 0.000 1.169 160 G CA 0.699 45.836 45.100 0.061 0.000 0.980 160 G HN 1.729 nan 8.290 nan 0.000 0.550 161 S N -0.398 115.298 115.700 -0.006 0.000 2.557 161 S HA 0.584 5.045 4.470 -0.015 0.000 0.223 161 S C 0.772 175.427 174.600 0.092 0.000 0.969 161 S CA 1.004 59.139 58.200 -0.109 0.000 0.927 161 S CB 0.414 63.525 63.200 -0.149 0.000 0.806 161 S HN 1.040 nan 8.310 nan 0.000 0.489 162 S N 2.331 118.118 115.700 0.145 0.000 2.586 162 S HA 0.480 4.941 4.470 -0.015 0.000 0.274 162 S C 0.131 174.826 174.600 0.158 0.000 1.281 162 S CA -0.514 57.767 58.200 0.135 0.000 1.035 162 S CB 1.433 64.674 63.200 0.067 0.000 0.962 162 S HN 0.496 nan 8.310 nan 0.000 0.512 163 S N 1.234 116.970 115.700 0.059 0.000 2.564 163 S HA 0.247 4.708 4.470 -0.015 0.000 0.278 163 S C 0.999 175.534 174.600 -0.108 0.000 1.333 163 S CA -0.172 57.969 58.200 -0.099 0.000 1.048 163 S CB 0.264 63.388 63.200 -0.125 0.000 0.900 163 S HN 0.859 nan 8.310 nan 0.000 0.505 164 T N 1.157 115.610 114.554 -0.168 0.000 3.145 164 T HA 0.275 4.615 4.350 -0.015 0.000 0.281 164 T C 0.037 174.639 174.700 -0.162 0.000 1.003 164 T CA -0.334 61.692 62.100 -0.124 0.000 0.901 164 T CB -0.244 68.576 68.868 -0.079 0.000 1.112 164 T HN 0.334 nan 8.240 nan 0.000 0.535 165 V N 2.369 122.147 119.914 -0.227 0.000 2.585 165 V HA 0.559 4.670 4.120 -0.015 0.000 0.296 165 V C 1.357 177.253 176.094 -0.330 0.000 1.035 165 V CA -0.108 62.040 62.300 -0.253 0.000 1.084 165 V CB 0.598 32.254 31.823 -0.278 0.000 0.953 165 V HN 0.628 nan 8.190 nan 0.000 0.483 166 G N 3.268 111.905 108.800 -0.273 0.000 2.535 166 G HA2 0.488 4.439 3.960 -0.015 0.000 0.303 166 G HA3 0.488 4.439 3.960 -0.015 0.000 0.303 166 G C -1.225 173.408 174.900 -0.445 0.000 1.237 166 G CA -0.471 44.449 45.100 -0.300 0.000 0.986 166 G HN 0.520 nan 8.290 nan 0.000 0.494 167 Y N -0.046 120.149 120.300 -0.175 0.000 2.334 167 Y HA 0.330 4.870 4.550 -0.016 0.000 0.328 167 Y C -1.033 174.739 175.900 -0.213 0.000 1.130 167 Y CA -2.006 55.904 58.100 -0.318 0.000 1.163 167 Y CB 2.208 40.499 38.460 -0.282 0.000 1.207 167 Y HN 0.324 nan 8.280 nan 0.000 0.471 168 P HA -0.000 nan 4.420 nan 0.000 0.245 168 P C 1.214 178.435 177.300 -0.131 0.000 1.212 168 P CA 0.880 63.947 63.100 -0.056 0.000 0.774 168 P CB 0.198 32.010 31.700 0.187 0.000 0.999 169 G N 1.475 110.188 108.800 -0.145 0.000 2.475 169 G HA2 -0.278 3.672 3.960 -0.015 0.000 0.220 169 G HA3 -0.278 3.672 3.960 -0.015 0.000 0.220 169 G C 1.671 176.454 174.900 -0.195 0.000 1.125 169 G CA 0.582 45.607 45.100 -0.126 0.000 0.755 169 G HN 0.306 nan 8.290 nan 0.000 0.565 170 K N -0.501 119.655 120.400 -0.407 0.000 2.362 170 K HA 0.008 4.319 4.320 -0.015 0.000 0.200 170 K C -0.076 176.404 176.600 -0.201 0.000 1.046 170 K CA -0.136 55.895 56.287 -0.427 0.000 0.952 170 K CB -0.164 31.831 32.500 -0.842 0.000 0.753 170 K HN 0.470 nan 8.250 nan 0.000 0.466 171 Y N 0.811 121.124 120.300 0.022 0.000 2.425 171 Y HA 0.021 4.565 4.550 -0.010 0.000 0.331 171 Y C -1.519 174.393 175.900 0.021 0.000 1.157 171 Y CA -2.217 55.918 58.100 0.058 0.000 1.372 171 Y CB 0.603 39.110 38.460 0.078 0.000 1.253 171 Y HN 0.061 nan 8.280 nan 0.000 0.536 172 P HA -0.232 nan 4.420 nan 0.000 0.217 172 P C 1.402 178.751 177.300 0.082 0.000 1.148 172 P CA 2.146 65.305 63.100 0.098 0.000 0.828 172 P CB 0.122 31.869 31.700 0.079 0.000 0.783 173 S N -2.024 113.733 115.700 0.094 0.000 2.481 173 S HA -0.010 4.451 4.470 -0.015 0.000 0.231 173 S C 0.850 175.493 174.600 0.071 0.000 0.996 173 S CA 0.309 58.547 58.200 0.063 0.000 0.942 173 S CB -1.046 62.177 63.200 0.039 0.000 0.768 173 S HN -0.116 nan 8.310 nan 0.000 0.520 174 V N 2.135 122.110 119.914 0.101 0.000 2.539 174 V HA 0.398 4.509 4.120 -0.015 0.000 0.292 174 V C 0.098 176.224 176.094 0.054 0.000 1.045 174 V CA -0.888 61.464 62.300 0.086 0.000 0.945 174 V CB 1.412 33.305 31.823 0.118 0.000 0.993 174 V HN 0.390 nan 8.190 nan 0.000 0.464 175 I N 4.014 124.611 120.570 0.047 0.000 2.308 175 I HA 0.396 4.557 4.170 -0.015 0.000 0.293 175 I C 0.684 176.816 176.117 0.025 0.000 1.078 175 I CA 0.021 61.341 61.300 0.035 0.000 1.292 175 I CB 0.922 38.947 38.000 0.043 0.000 1.423 175 I HN 0.700 nan 8.210 nan 0.000 0.493 176 A N 7.211 130.033 122.820 0.003 0.000 2.320 176 A HA 0.592 4.902 4.320 -0.015 0.000 0.287 176 A C -0.251 177.328 177.584 -0.009 0.000 1.181 176 A CA -0.361 51.665 52.037 -0.017 0.000 0.831 176 A CB 0.476 19.440 19.000 -0.060 0.000 1.102 176 A HN 0.483 nan 8.150 nan 0.000 0.513 177 V N 3.131 123.049 119.914 0.007 0.000 2.370 177 V HA 0.620 4.731 4.120 -0.015 0.000 0.283 177 V C 0.988 177.089 176.094 0.012 0.000 1.023 177 V CA -0.086 62.226 62.300 0.020 0.000 0.857 177 V CB 1.242 33.095 31.823 0.051 0.000 0.985 177 V HN 1.086 nan 8.190 nan 0.000 0.443 178 G N 2.828 111.624 108.800 -0.007 0.000 2.511 178 G HA2 0.719 4.669 3.960 -0.015 0.000 0.316 178 G HA3 0.719 4.669 3.960 -0.015 0.000 0.316 178 G C -0.537 174.357 174.900 -0.010 0.000 1.210 178 G CA -0.284 44.799 45.100 -0.029 0.000 0.969 178 G HN 1.087 nan 8.290 nan 0.000 0.492 179 A N -0.640 122.158 122.820 -0.036 0.000 2.342 179 A HA 0.761 5.072 4.320 -0.015 0.000 0.323 179 A C -0.086 177.440 177.584 -0.097 0.000 1.125 179 A CA -0.442 51.582 52.037 -0.021 0.000 0.785 179 A CB 1.416 20.471 19.000 0.091 0.000 1.221 179 A HN 1.804 nan 8.150 nan 0.000 0.463 180 V N -0.076 119.824 119.914 -0.023 0.000 3.113 180 V HA 0.854 4.965 4.120 -0.015 0.000 0.316 180 V C -0.445 175.686 176.094 0.063 0.000 1.125 180 V CA -0.764 61.540 62.300 0.006 0.000 1.026 180 V CB 1.725 33.598 31.823 0.082 0.000 1.080 180 V HN 0.940 nan 8.190 nan 0.000 0.444 181 D N 0.302 120.741 120.400 0.066 0.000 2.539 181 D HA 0.337 4.968 4.640 -0.015 0.000 0.276 181 D C 1.302 177.659 176.300 0.094 0.000 1.206 181 D CA 0.110 54.168 54.000 0.096 0.000 1.081 181 D CB 0.610 41.422 40.800 0.020 0.000 1.142 181 D HN 0.753 nan 8.370 nan 0.000 0.595 182 S N -1.501 114.144 115.700 -0.091 0.000 2.507 182 S HA -0.085 4.376 4.470 -0.015 0.000 0.235 182 S C 1.152 175.718 174.600 -0.056 0.000 0.988 182 S CA 0.481 58.574 58.200 -0.179 0.000 0.944 182 S CB -0.590 62.243 63.200 -0.612 0.000 0.762 182 S HN 0.334 nan 8.310 nan 0.000 0.526 183 S N 1.844 117.525 115.700 -0.032 0.000 2.572 183 S HA 0.285 4.746 4.470 -0.015 0.000 0.228 183 S C 0.134 174.746 174.600 0.020 0.000 0.963 183 S CA -0.391 57.802 58.200 -0.012 0.000 0.939 183 S CB -0.226 62.961 63.200 -0.021 0.000 0.804 183 S HN 0.527 nan 8.310 nan 0.000 0.480 184 N N 1.664 120.394 118.700 0.050 0.000 2.782 184 N HA -0.121 4.609 4.740 -0.015 0.000 0.251 184 N C -0.798 174.798 175.510 0.144 0.000 1.101 184 N CA 0.774 53.874 53.050 0.084 0.000 0.764 184 N CB -0.836 37.678 38.487 0.044 0.000 1.122 184 N HN 0.424 nan 8.380 nan 0.000 0.561 185 Q N 0.581 120.450 119.800 0.115 0.000 2.243 185 Q HA 0.208 4.539 4.340 -0.015 0.000 0.252 185 Q C 0.766 176.827 176.000 0.102 0.000 0.909 185 Q CA -0.356 55.539 55.803 0.153 0.000 0.922 185 Q CB 1.507 30.282 28.738 0.061 0.000 1.215 185 Q HN 0.283 nan 8.270 nan 0.000 0.427 186 R N 1.088 121.630 120.500 0.071 0.000 2.585 186 R HA 0.236 4.567 4.340 -0.015 0.000 0.275 186 R C -0.469 175.685 176.300 -0.243 0.000 1.018 186 R CA 0.025 55.971 56.100 -0.258 0.000 1.072 186 R CB 0.420 30.332 30.300 -0.646 0.000 0.953 186 R HN 0.664 nan 8.270 nan 0.000 0.419 187 A N 3.288 125.886 122.820 -0.370 0.000 2.440 187 A HA 0.091 4.402 4.320 -0.015 0.000 0.251 187 A C 1.395 178.635 177.584 -0.574 0.000 1.089 187 A CA 0.230 51.915 52.037 -0.586 0.000 0.779 187 A CB 0.513 18.806 19.000 -1.178 0.000 1.022 187 A HN 1.034 nan 8.150 nan 0.000 0.492 188 S N 1.800 117.272 115.700 -0.380 0.000 2.402 188 S HA -0.249 4.212 4.470 -0.015 0.000 0.233 188 S C 1.301 175.823 174.600 -0.130 0.000 1.030 188 S CA 1.988 60.081 58.200 -0.177 0.000 1.003 188 S CB -0.817 62.357 63.200 -0.043 0.000 0.813 188 S HN 1.214 nan 8.310 nan 0.000 0.477 189 F N 1.783 121.732 119.950 -0.003 0.000 2.710 189 F HA 0.468 4.986 4.527 -0.016 0.000 0.298 189 F C 1.007 176.795 175.800 -0.021 0.000 1.137 189 F CA -0.499 57.497 58.000 -0.007 0.000 1.444 189 F CB -1.094 37.904 39.000 -0.004 0.000 1.111 189 F HN 0.116 nan 8.300 nan 0.000 0.580 190 S N 1.551 117.110 115.700 -0.234 0.000 2.546 190 S HA 0.116 4.577 4.470 -0.015 0.000 0.290 190 S C 0.556 175.124 174.600 -0.054 0.000 1.262 190 S CA -0.359 57.790 58.200 -0.085 0.000 1.083 190 S CB -0.193 62.856 63.200 -0.251 0.000 0.859 190 S HN 0.392 nan 8.310 nan 0.000 0.495 191 S N 2.857 118.542 115.700 -0.024 0.000 2.566 191 S HA 0.337 4.798 4.470 -0.015 0.000 0.280 191 S C 0.160 174.641 174.600 -0.198 0.000 1.343 191 S CA -0.192 57.952 58.200 -0.092 0.000 1.036 191 S CB 0.664 63.807 63.200 -0.095 0.000 0.866 191 S HN 0.864 nan 8.310 nan 0.000 0.526 192 V N -1.110 118.622 119.914 -0.302 0.000 3.141 192 V HA 1.102 5.213 4.120 -0.015 0.000 0.312 192 V C 0.110 175.706 176.094 -0.830 0.000 1.157 192 V CA -0.079 61.867 62.300 -0.590 0.000 1.041 192 V CB 1.270 32.671 31.823 -0.703 0.000 1.071 192 V HN 1.295 nan 8.190 nan 0.000 0.441 193 G N 0.853 108.856 108.800 -1.327 0.000 2.359 193 G HA2 0.273 4.224 3.960 -0.015 0.000 0.314 193 G HA3 0.273 4.224 3.960 -0.015 0.000 0.314 193 G C -2.695 171.858 174.900 -0.578 0.000 1.364 193 G CA 0.045 44.493 45.100 -1.087 0.000 0.978 193 G HN 0.694 nan 8.290 nan 0.000 0.615 194 P HA 0.011 nan 4.420 nan 0.000 0.230 194 P C 0.826 178.069 177.300 -0.095 0.000 1.158 194 P CA 1.191 64.246 63.100 -0.077 0.000 0.769 194 P CB 0.251 31.962 31.700 0.019 0.000 0.807 195 E N -0.575 119.538 120.200 -0.144 0.000 2.481 195 E HA 0.039 4.380 4.350 -0.015 0.000 0.195 195 E C 0.666 177.193 176.600 -0.122 0.000 1.047 195 E CA -0.147 56.181 56.400 -0.119 0.000 0.867 195 E CB -0.557 29.053 29.700 -0.151 0.000 0.858 195 E HN 0.154 nan 8.360 nan 0.000 0.513 196 L N 1.327 122.455 121.223 -0.158 0.000 2.410 196 L HA 0.053 4.383 4.340 -0.015 0.000 0.273 196 L C 0.352 177.183 176.870 -0.065 0.000 1.144 196 L CA 0.637 55.398 54.840 -0.130 0.000 0.863 196 L CB 0.650 42.598 42.059 -0.185 0.000 1.140 196 L HN -0.080 nan 8.230 nan 0.000 0.463 197 D N 3.565 123.944 120.400 -0.035 0.000 2.566 197 D HA 0.136 4.766 4.640 -0.015 0.000 0.253 197 D C 0.130 176.440 176.300 0.016 0.000 0.992 197 D CA 1.304 55.301 54.000 -0.004 0.000 0.940 197 D CB 0.499 41.301 40.800 0.004 0.000 1.095 197 D HN 0.412 nan 8.370 nan 0.000 0.480 198 V N -2.302 117.623 119.914 0.019 0.000 3.182 198 V HA 0.633 4.743 4.120 -0.015 0.000 0.308 198 V C -1.071 175.045 176.094 0.036 0.000 1.240 198 V CA -1.035 61.287 62.300 0.038 0.000 1.063 198 V CB 2.704 34.553 31.823 0.042 0.000 1.076 198 V HN -0.170 nan 8.190 nan 0.000 0.446 199 M N 1.444 121.075 119.600 0.052 0.000 2.602 199 M HA 0.958 5.429 4.480 -0.015 0.000 0.312 199 M C -0.217 176.099 176.300 0.026 0.000 1.181 199 M CA -0.393 54.932 55.300 0.043 0.000 0.910 199 M CB 1.728 34.380 32.600 0.087 0.000 1.723 199 M HN 1.348 nan 8.290 nan 0.000 0.459 200 A N 2.028 124.844 122.820 -0.006 0.000 2.609 200 A HA 0.892 5.202 4.320 -0.015 0.000 0.291 200 A C -2.893 174.599 177.584 -0.154 0.000 1.096 200 A CA -1.447 50.537 52.037 -0.088 0.000 0.684 200 A CB 1.350 20.312 19.000 -0.063 0.000 1.282 200 A HN 0.503 nan 8.150 nan 0.000 0.412 201 P HA 0.276 nan 4.420 nan 0.000 0.263 201 P C 0.642 177.857 177.300 -0.143 0.000 1.195 201 P CA 0.920 63.867 63.100 -0.255 0.000 0.762 201 P CB 0.739 32.136 31.700 -0.504 0.000 0.799 202 G N 1.954 110.802 108.800 0.079 0.000 4.385 202 G HA2 0.256 4.207 3.960 -0.015 0.000 0.283 202 G HA3 0.256 4.207 3.960 -0.015 0.000 0.283 202 G C -0.622 174.469 174.900 0.318 0.000 1.020 202 G CA 0.053 45.274 45.100 0.201 0.000 0.790 202 G HN 0.387 nan 8.290 nan 0.000 0.420 203 V N 1.029 121.130 119.914 0.312 0.000 2.409 203 V HA 0.489 4.599 4.120 -0.015 0.000 0.291 203 V C 0.535 176.845 176.094 0.360 0.000 1.020 203 V CA -0.446 62.054 62.300 0.335 0.000 0.848 203 V CB 1.210 33.183 31.823 0.251 0.000 0.990 203 V HN 0.365 nan 8.190 nan 0.000 0.430 204 S N 4.502 120.379 115.700 0.294 0.000 3.628 204 S HA -0.126 4.335 4.470 -0.015 0.000 0.373 204 S C 0.003 174.810 174.600 0.344 0.000 0.968 204 S CA 0.110 58.482 58.200 0.287 0.000 1.215 204 S CB -1.014 62.333 63.200 0.246 0.000 0.912 204 S HN 0.514 nan 8.310 nan 0.000 0.495 205 I N 2.119 122.871 120.570 0.304 0.000 2.322 205 I HA 0.180 4.341 4.170 -0.015 0.000 0.292 205 I C 0.959 177.244 176.117 0.281 0.000 1.060 205 I CA -0.069 61.382 61.300 0.251 0.000 1.309 205 I CB 0.454 38.624 38.000 0.284 0.000 1.415 205 I HN 0.336 nan 8.210 nan 0.000 0.492 206 Q N 4.273 124.172 119.800 0.164 0.000 2.304 206 Q HA 0.385 4.716 4.340 -0.015 0.000 0.260 206 Q C -0.004 175.950 176.000 -0.076 0.000 0.965 206 Q CA 0.136 56.007 55.803 0.112 0.000 0.898 206 Q CB 2.132 30.923 28.738 0.089 0.000 1.196 206 Q HN 0.713 nan 8.270 nan 0.000 0.402 207 S N 0.545 116.106 115.700 -0.231 0.000 2.727 207 S HA 0.456 4.916 4.470 -0.015 0.000 0.278 207 S C -1.062 173.352 174.600 -0.309 0.000 1.186 207 S CA -0.536 57.368 58.200 -0.493 0.000 0.836 207 S CB 1.102 63.568 63.200 -1.224 0.000 1.186 207 S HN 0.634 nan 8.310 nan 0.000 0.499 208 T N 1.342 115.666 114.554 -0.384 0.000 2.919 208 T HA 0.624 4.965 4.350 -0.015 0.000 0.302 208 T C -0.247 174.228 174.700 -0.374 0.000 1.031 208 T CA -0.328 61.475 62.100 -0.493 0.000 1.127 208 T CB -0.100 68.278 68.868 -0.816 0.000 0.952 208 T HN 0.457 nan 8.240 nan 0.000 0.540 209 L N 3.034 124.105 121.223 -0.253 0.000 2.388 209 L HA 0.508 4.839 4.340 -0.015 0.000 0.264 209 L C -2.499 174.384 176.870 0.022 0.000 0.998 209 L CA -3.093 51.692 54.840 -0.092 0.000 0.817 209 L CB 2.565 44.593 42.059 -0.050 0.000 1.338 209 L HN 0.407 nan 8.230 nan 0.000 0.414 210 P HA 0.046 nan 4.420 nan 0.000 0.266 210 P C 0.416 177.713 177.300 -0.005 0.000 1.193 210 P CA 0.656 63.784 63.100 0.047 0.000 0.770 210 P CB 0.469 32.194 31.700 0.041 0.000 0.836 211 G N 2.507 111.277 108.800 -0.050 0.000 2.204 211 G HA2 -0.319 3.632 3.960 -0.015 0.000 0.244 211 G HA3 -0.319 3.632 3.960 -0.015 0.000 0.244 211 G C 0.399 175.185 174.900 -0.191 0.000 1.062 211 G CA 0.170 45.212 45.100 -0.096 0.000 0.798 211 G HN 0.907 nan 8.290 nan 0.000 0.496 212 N N -1.528 116.924 118.700 -0.414 0.000 2.725 212 N HA -0.202 4.529 4.740 -0.015 0.000 0.251 212 N C 0.335 175.604 175.510 -0.403 0.000 1.031 212 N CA 1.705 54.366 53.050 -0.647 0.000 0.720 212 N CB -0.480 37.793 38.487 -0.357 0.000 0.930 212 N HN 0.815 nan 8.380 nan 0.000 0.543 213 K N 0.155 120.355 120.400 -0.334 0.000 2.346 213 K HA 0.600 4.910 4.320 -0.015 0.000 0.238 213 K C -1.228 175.081 176.600 -0.485 0.000 1.039 213 K CA -0.496 55.657 56.287 -0.224 0.000 0.861 213 K CB 1.106 33.572 32.500 -0.057 0.000 1.278 213 K HN 0.103 nan 8.250 nan 0.000 0.460 214 Y N -1.322 119.031 120.300 0.089 0.000 2.571 214 Y HA 0.616 5.156 4.550 -0.015 0.000 0.341 214 Y C 0.066 175.995 175.900 0.049 0.000 1.076 214 Y CA -0.839 57.285 58.100 0.040 0.000 1.029 214 Y CB 2.928 41.407 38.460 0.031 0.000 1.308 214 Y HN 0.756 nan 8.280 nan 0.000 0.461 215 G N 0.035 108.950 108.800 0.191 0.000 2.547 215 G HA2 0.592 4.543 3.960 -0.015 0.000 0.291 215 G HA3 0.592 4.543 3.960 -0.015 0.000 0.291 215 G C -2.084 172.967 174.900 0.252 0.000 1.471 215 G CA -0.505 44.715 45.100 0.200 0.000 0.798 215 G HN 0.772 nan 8.290 nan 0.000 0.504 216 A N 0.345 123.341 122.820 0.294 0.000 2.260 216 A HA 0.773 5.084 4.320 -0.015 0.000 0.308 216 A C -1.279 176.566 177.584 0.435 0.000 1.254 216 A CA -0.403 51.833 52.037 0.332 0.000 0.874 216 A CB 0.446 19.595 19.000 0.247 0.000 1.153 216 A HN 0.598 nan 8.150 nan 0.000 0.527 217 Y N 1.208 121.516 120.300 0.014 0.000 2.509 217 Y HA 0.470 5.010 4.550 -0.016 0.000 0.341 217 Y C 0.086 175.957 175.900 -0.049 0.000 1.038 217 Y CA -1.914 56.084 58.100 -0.170 0.000 1.089 217 Y CB 1.926 40.010 38.460 -0.628 0.000 1.241 217 Y HN 0.658 nan 8.280 nan 0.000 0.468 218 N N 0.306 119.025 118.700 0.032 0.000 2.370 218 N HA 0.733 5.463 4.740 -0.015 0.000 0.303 218 N C -0.421 175.011 175.510 -0.129 0.000 1.103 218 N CA -0.233 52.827 53.050 0.017 0.000 0.848 218 N CB 2.037 40.475 38.487 -0.081 0.000 1.235 218 N HN 0.841 nan 8.380 nan 0.000 0.496 219 G N -0.622 108.173 108.800 -0.007 0.000 2.329 219 G HA2 0.115 4.066 3.960 -0.015 0.000 0.308 219 G HA3 0.115 4.066 3.960 -0.015 0.000 0.308 219 G C -0.348 174.695 174.900 0.238 0.000 1.587 219 G CA -0.626 44.451 45.100 -0.037 0.000 0.978 219 G HN 0.601 nan 8.290 nan 0.000 0.685 223 A N -0.489 122.468 122.820 0.228 0.000 1.874 223 A HA 0.026 4.337 4.320 -0.015 0.000 0.214 223 A C 2.123 179.838 177.584 0.219 0.000 1.189 223 A CA 2.156 54.316 52.037 0.205 0.000 0.615 223 A CB -0.878 18.185 19.000 0.105 0.000 0.830 223 A HN 0.428 nan 8.150 nan 0.000 0.443 224 S N 0.242 116.035 115.700 0.155 0.000 2.368 224 S HA -0.133 4.327 4.470 -0.015 0.000 0.226 224 S C -0.074 174.596 174.600 0.118 0.000 1.044 224 S CA 1.964 60.236 58.200 0.120 0.000 1.062 224 S CB -0.888 62.372 63.200 0.100 0.000 0.931 224 S HN 0.499 nan 8.310 nan 0.000 0.440 225 P HA -0.087 nan 4.420 nan 0.000 0.222 225 P C 0.515 177.819 177.300 0.007 0.000 1.147 225 P CA 1.354 64.473 63.100 0.031 0.000 0.790 225 P CB -0.312 31.371 31.700 -0.029 0.000 0.780 226 H N -0.533 118.550 119.070 0.022 0.000 2.389 226 H HA -0.058 4.489 4.556 -0.016 0.000 0.299 226 H C 2.000 177.345 175.328 0.030 0.000 1.081 226 H CA 1.342 57.399 56.048 0.015 0.000 1.345 226 H CB -0.773 28.993 29.762 0.005 0.000 1.393 226 H HN -0.090 nan 8.280 nan 0.000 0.520 227 V N 0.285 120.299 119.914 0.166 0.000 2.453 227 V HA -0.165 3.946 4.120 -0.015 0.000 0.247 227 V C 2.504 178.652 176.094 0.090 0.000 1.048 227 V CA 1.375 63.743 62.300 0.113 0.000 1.049 227 V CB -0.841 31.039 31.823 0.095 0.000 0.672 227 V HN 0.550 nan 8.190 nan 0.000 0.457 228 A N 0.811 123.679 122.820 0.081 0.000 1.902 228 A HA -0.073 4.237 4.320 -0.015 0.000 0.217 228 A C 2.409 180.031 177.584 0.065 0.000 1.181 228 A CA 1.914 53.993 52.037 0.071 0.000 0.623 228 A CB -1.179 17.861 19.000 0.066 0.000 0.818 228 A HN 0.510 nan 8.150 nan 0.000 0.443 229 G N -0.594 108.236 108.800 0.050 0.000 2.408 229 G HA2 0.037 3.988 3.960 -0.015 0.000 0.217 229 G HA3 0.037 3.988 3.960 -0.015 0.000 0.217 229 G C 1.717 176.657 174.900 0.067 0.000 1.150 229 G CA 1.354 46.481 45.100 0.045 0.000 0.776 229 G HN 0.775 nan 8.290 nan 0.000 0.542 230 A N 1.280 124.146 122.820 0.076 0.000 1.902 230 A HA 0.240 4.550 4.320 -0.015 0.000 0.217 230 A C 2.820 180.451 177.584 0.079 0.000 1.181 230 A CA 2.250 54.335 52.037 0.080 0.000 0.623 230 A CB -0.806 18.245 19.000 0.086 0.000 0.818 230 A HN 0.782 nan 8.150 nan 0.000 0.443 231 A N -0.185 122.685 122.820 0.083 0.000 1.933 231 A HA 0.136 4.447 4.320 -0.015 0.000 0.218 231 A C 2.477 180.108 177.584 0.078 0.000 1.175 231 A CA 2.121 54.212 52.037 0.090 0.000 0.628 231 A CB -0.935 18.118 19.000 0.089 0.000 0.814 231 A HN 1.063 nan 8.150 nan 0.000 0.444 232 A N -0.359 122.504 122.820 0.071 0.000 1.930 232 A HA 0.022 4.333 4.320 -0.015 0.000 0.217 232 A C 2.157 179.771 177.584 0.050 0.000 1.175 232 A CA 1.344 53.419 52.037 0.062 0.000 0.627 232 A CB -0.522 18.517 19.000 0.065 0.000 0.815 232 A HN 0.469 nan 8.150 nan 0.000 0.443 233 L N -0.582 120.676 121.223 0.059 0.000 2.017 233 L HA -0.186 4.144 4.340 -0.015 0.000 0.208 233 L C 2.499 179.353 176.870 -0.026 0.000 1.073 233 L CA 1.352 56.225 54.840 0.055 0.000 0.745 233 L CB -0.569 41.540 42.059 0.083 0.000 0.894 233 L HN 0.379 nan 8.230 nan 0.000 0.432 234 I N -0.209 120.352 120.570 -0.014 0.000 2.163 234 I HA -0.334 3.826 4.170 -0.015 0.000 0.243 234 I C 2.404 178.443 176.117 -0.130 0.000 1.085 234 I CA 1.446 62.711 61.300 -0.059 0.000 1.347 234 I CB -0.235 37.815 38.000 0.084 0.000 1.044 234 I HN 0.228 nan 8.210 nan 0.000 0.408 235 L N 0.370 121.572 121.223 -0.034 0.000 2.275 235 L HA -0.150 4.181 4.340 -0.015 0.000 0.215 235 L C 2.672 179.492 176.870 -0.083 0.000 1.119 235 L CA 1.299 56.118 54.840 -0.035 0.000 0.790 235 L CB -0.491 41.590 42.059 0.036 0.000 0.919 235 L HN 0.373 nan 8.230 nan 0.000 0.443 236 S N -0.787 114.869 115.700 -0.074 0.000 2.453 236 S HA -0.182 4.279 4.470 -0.015 0.000 0.231 236 S C 1.908 176.438 174.600 -0.116 0.000 1.005 236 S CA 0.790 58.969 58.200 -0.035 0.000 0.949 236 S CB -0.046 63.186 63.200 0.054 0.000 0.774 236 S HN 0.421 nan 8.310 nan 0.000 0.510 237 K N 0.456 120.609 120.400 -0.411 0.000 2.244 237 K HA 0.067 4.378 4.320 -0.015 0.000 0.200 237 K C 0.095 176.160 176.600 -0.891 0.000 1.052 237 K CA 0.429 56.200 56.287 -0.858 0.000 0.980 237 K CB 0.188 31.765 32.500 -1.538 0.000 0.838 237 K HN 0.413 nan 8.250 nan 0.000 0.481 238 H N 1.249 119.976 119.070 -0.572 0.000 2.340 238 H HA 0.182 4.728 4.556 -0.016 0.000 0.233 238 H C -2.142 172.957 175.328 -0.383 0.000 1.435 238 H CA -1.920 53.699 56.048 -0.716 0.000 1.389 238 H CB 1.390 30.091 29.762 -1.769 0.000 1.491 238 H HN 0.238 nan 8.280 nan 0.000 0.518 239 P HA -0.125 nan 4.420 nan 0.000 0.223 239 P C 0.699 178.026 177.300 0.045 0.000 1.144 239 P CA 0.910 63.997 63.100 -0.022 0.000 0.783 239 P CB 0.566 32.254 31.700 -0.020 0.000 0.771 240 N N -1.884 116.860 118.700 0.073 0.000 2.336 240 N HA -0.019 4.711 4.740 -0.015 0.000 0.189 240 N C 0.320 175.993 175.510 0.272 0.000 1.113 240 N CA 0.183 53.319 53.050 0.143 0.000 0.858 240 N CB -0.196 38.369 38.487 0.131 0.000 0.970 240 N HN 0.166 nan 8.380 nan 0.000 0.471 241 W N 2.989 124.312 121.300 0.038 0.000 2.181 241 W HA 0.090 4.739 4.660 -0.018 0.000 0.335 241 W C 1.314 177.837 176.519 0.008 0.000 1.310 241 W CA -0.878 56.473 57.345 0.010 0.000 1.226 241 W CB -0.040 29.422 29.460 0.004 0.000 1.155 241 W HN -0.121 nan 8.180 nan 0.000 0.565 242 T N 0.114 114.764 114.554 0.160 0.000 2.788 242 T HA 0.041 4.382 4.350 -0.015 0.000 0.287 242 T C 1.287 176.037 174.700 0.083 0.000 1.007 242 T CA -0.314 61.835 62.100 0.082 0.000 1.005 242 T CB 0.740 69.616 68.868 0.013 0.000 1.012 242 T HN 0.447 nan 8.240 nan 0.000 0.530 243 N N 0.651 119.387 118.700 0.060 0.000 2.289 243 N HA -0.125 4.606 4.740 -0.015 0.000 0.184 243 N C 1.483 177.009 175.510 0.027 0.000 1.016 243 N CA 1.601 54.686 53.050 0.059 0.000 0.872 243 N CB -1.592 36.922 38.487 0.045 0.000 0.973 243 N HN 0.673 nan 8.380 nan 0.000 0.433 244 T N 1.098 115.647 114.554 -0.008 0.000 2.746 244 T HA -0.117 4.224 4.350 -0.015 0.000 0.267 244 T C 1.862 176.504 174.700 -0.096 0.000 1.039 244 T CA 1.335 63.409 62.100 -0.043 0.000 1.142 244 T CB -0.202 68.632 68.868 -0.056 0.000 0.866 244 T HN 0.361 nan 8.240 nan 0.000 0.444 245 Q N 0.134 119.842 119.800 -0.154 0.000 2.079 245 Q HA -0.047 4.284 4.340 -0.015 0.000 0.200 245 Q C 2.572 178.432 176.000 -0.232 0.000 0.974 245 Q CA 1.012 56.594 55.803 -0.368 0.000 0.840 245 Q CB -0.276 28.057 28.738 -0.675 0.000 0.898 245 Q HN 0.335 nan 8.270 nan 0.000 0.430 246 V N 0.787 120.734 119.914 0.054 0.000 2.295 246 V HA -0.283 3.828 4.120 -0.015 0.000 0.246 246 V C 2.314 178.468 176.094 0.100 0.000 1.049 246 V CA 2.088 64.514 62.300 0.210 0.000 1.024 246 V CB -0.562 31.394 31.823 0.222 0.000 0.648 246 V HN 0.321 nan 8.190 nan 0.000 0.447 247 R N -0.045 120.483 120.500 0.046 0.000 2.073 247 R HA -0.175 4.156 4.340 -0.015 0.000 0.234 247 R C 2.621 178.924 176.300 0.004 0.000 1.134 247 R CA 1.872 57.990 56.100 0.031 0.000 0.952 247 R CB -0.511 29.801 30.300 0.020 0.000 0.850 247 R HN 0.460 nan 8.270 nan 0.000 0.433 248 S N -0.430 115.245 115.700 -0.042 0.000 2.370 248 S HA -0.169 4.292 4.470 -0.015 0.000 0.226 248 S C 2.011 176.580 174.600 -0.052 0.000 1.033 248 S CA 1.875 60.036 58.200 -0.065 0.000 1.011 248 S CB -0.382 62.743 63.200 -0.124 0.000 0.852 248 S HN 0.483 nan 8.310 nan 0.000 0.457 249 S N 0.383 116.049 115.700 -0.056 0.000 2.368 249 S HA 0.041 4.502 4.470 -0.015 0.000 0.225 249 S C 1.847 176.480 174.600 0.055 0.000 1.030 249 S CA 1.263 59.467 58.200 0.006 0.000 0.999 249 S CB -0.539 62.722 63.200 0.103 0.000 0.844 249 S HN 0.562 nan 8.310 nan 0.000 0.459 250 L N 1.005 122.270 121.223 0.070 0.000 2.042 250 L HA -0.102 4.229 4.340 -0.015 0.000 0.210 250 L C 2.624 179.522 176.870 0.046 0.000 1.076 250 L CA 1.582 56.464 54.840 0.069 0.000 0.749 250 L CB -0.445 41.658 42.059 0.073 0.000 0.893 250 L HN 0.396 nan 8.230 nan 0.000 0.432 251 E N -0.654 119.565 120.200 0.031 0.000 2.285 251 E HA -0.166 4.175 4.350 -0.015 0.000 0.194 251 E C 1.346 177.957 176.600 0.018 0.000 0.997 251 E CA 0.614 57.029 56.400 0.024 0.000 0.845 251 E CB -0.017 29.692 29.700 0.016 0.000 0.782 251 E HN 0.361 nan 8.360 nan 0.000 0.491 252 N N 0.282 118.989 118.700 0.011 0.000 2.412 252 N HA -0.052 4.679 4.740 -0.015 0.000 0.184 252 N C 0.907 176.427 175.510 0.016 0.000 1.101 252 N CA 0.841 53.895 53.050 0.006 0.000 0.881 252 N CB 0.461 38.941 38.487 -0.011 0.000 0.969 252 N HN 0.046 nan 8.380 nan 0.000 0.459 253 T N -3.122 111.448 114.554 0.027 0.000 3.182 253 T HA 0.152 4.492 4.350 -0.015 0.000 0.277 253 T C 0.521 175.240 174.700 0.033 0.000 1.013 253 T CA -0.417 61.702 62.100 0.033 0.000 0.900 253 T CB -0.723 68.173 68.868 0.047 0.000 1.098 253 T HN 0.080 nan 8.240 nan 0.000 0.543 254 T N 0.456 115.029 114.554 0.031 0.000 2.856 254 T HA 0.307 4.647 4.350 -0.015 0.000 0.306 254 T C 0.089 174.803 174.700 0.023 0.000 1.062 254 T CA -0.291 61.828 62.100 0.032 0.000 1.083 254 T CB 0.609 69.498 68.868 0.036 0.000 0.984 254 T HN 0.110 nan 8.240 nan 0.000 0.542 255 T N 2.430 116.997 114.554 0.022 0.000 2.727 255 T HA 0.268 4.609 4.350 -0.015 0.000 0.298 255 T C 0.322 175.022 174.700 0.000 0.000 0.942 255 T CA -0.563 61.542 62.100 0.009 0.000 0.997 255 T CB 0.397 69.270 68.868 0.009 0.000 0.917 255 T HN 0.626 nan 8.240 nan 0.000 0.487 256 K N 4.576 124.970 120.400 -0.010 0.000 2.484 256 K HA 0.217 4.528 4.320 -0.015 0.000 0.280 256 K C -0.166 176.389 176.600 -0.075 0.000 1.013 256 K CA 0.073 56.345 56.287 -0.025 0.000 1.029 256 K CB 0.328 32.816 32.500 -0.021 0.000 0.902 256 K HN 0.528 nan 8.250 nan 0.000 0.481 257 L N 2.352 123.497 121.223 -0.130 0.000 2.740 257 L HA 0.449 4.780 4.340 -0.015 0.000 0.217 257 L C 1.303 177.913 176.870 -0.432 0.000 1.869 257 L CA -0.688 53.950 54.840 -0.336 0.000 2.863 257 L CB -0.322 41.442 42.059 -0.491 0.000 2.720 257 L HN 0.811 nan 8.230 nan 0.000 0.700 258 G N -0.915 107.327 108.800 -0.930 0.000 2.489 258 G HA2 0.031 3.982 3.960 -0.015 0.000 0.271 258 G HA3 0.031 3.982 3.960 -0.015 0.000 0.271 258 G C -0.752 174.159 174.900 0.019 0.000 1.427 258 G CA -0.313 44.511 45.100 -0.460 0.000 1.057 258 G HN 0.487 nan 8.290 nan 0.000 0.532 259 D N -0.694 119.832 120.400 0.210 0.000 2.525 259 D HA -0.068 4.563 4.640 -0.015 0.000 0.235 259 D C 1.990 178.514 176.300 0.375 0.000 1.137 259 D CA 0.635 54.807 54.000 0.288 0.000 0.868 259 D CB 0.968 41.988 40.800 0.367 0.000 1.180 259 D HN 0.254 nan 8.370 nan 0.000 0.465 260 S N 3.640 119.489 115.700 0.248 0.000 2.419 260 S HA -0.243 4.218 4.470 -0.015 0.000 0.235 260 S C 1.945 176.649 174.600 0.173 0.000 1.019 260 S CA 0.502 58.819 58.200 0.195 0.000 0.982 260 S CB -0.497 62.777 63.200 0.123 0.000 0.789 260 S HN 0.638 nan 8.310 nan 0.000 0.490 261 F N 1.469 121.441 119.950 0.037 0.000 2.216 261 F HA -0.003 4.516 4.527 -0.015 0.000 0.300 261 F C 1.581 177.185 175.800 -0.327 0.000 1.085 261 F CA 1.101 58.991 58.000 -0.183 0.000 1.326 261 F CB -0.140 38.674 39.000 -0.311 0.000 1.027 261 F HN 0.195 nan 8.300 nan 0.000 0.497 262 Y N -3.459 116.934 120.300 0.154 0.000 2.535 262 Y HA 0.115 4.657 4.550 -0.015 0.000 0.266 262 Y C 0.819 176.573 175.900 -0.244 0.000 1.088 262 Y CA 0.314 58.382 58.100 -0.052 0.000 1.285 262 Y CB -0.194 38.286 38.460 0.033 0.000 1.166 262 Y HN -0.030 nan 8.280 nan 0.000 0.525 263 Y N -0.587 119.794 120.300 0.135 0.000 2.527 263 Y HA 0.436 4.977 4.550 -0.016 0.000 0.247 263 Y C 1.581 177.496 175.900 0.026 0.000 1.138 263 Y CA -0.270 57.868 58.100 0.064 0.000 1.228 263 Y CB 0.504 39.006 38.460 0.069 0.000 1.252 263 Y HN 0.116 nan 8.280 nan 0.000 0.531 264 G N 1.333 110.210 108.800 0.129 0.000 2.582 264 G HA2 -0.396 3.555 3.960 -0.015 0.000 0.288 264 G HA3 -0.396 3.555 3.960 -0.015 0.000 0.288 264 G C 0.995 175.954 174.900 0.098 0.000 1.247 264 G CA 0.605 45.747 45.100 0.070 0.000 0.972 264 G HN 0.356 nan 8.290 nan 0.000 0.557 265 K N 1.781 122.222 120.400 0.069 0.000 2.487 265 K HA 0.404 4.715 4.320 -0.015 0.000 0.192 265 K C 1.250 177.889 176.600 0.065 0.000 1.027 265 K CA 0.933 57.255 56.287 0.059 0.000 1.054 265 K CB -0.034 32.490 32.500 0.040 0.000 0.824 265 K HN 1.757 nan 8.250 nan 0.000 0.510 266 G N 1.231 110.089 108.800 0.097 0.000 2.409 266 G HA2 -0.165 3.786 3.960 -0.015 0.000 0.421 266 G HA3 -0.165 3.786 3.960 -0.015 0.000 0.421 266 G C -1.690 173.263 174.900 0.089 0.000 1.259 266 G CA -0.935 44.222 45.100 0.096 0.000 1.011 266 G HN 0.071 nan 8.290 nan 0.000 0.497 267 L N 1.397 122.663 121.223 0.072 0.000 2.360 267 L HA 0.668 4.999 4.340 -0.015 0.000 0.276 267 L C 1.223 178.119 176.870 0.045 0.000 1.121 267 L CA -0.510 54.365 54.840 0.059 0.000 0.845 267 L CB 0.371 42.460 42.059 0.051 0.000 1.143 267 L HN 0.830 nan 8.230 nan 0.000 0.452 268 I N 1.991 122.587 120.570 0.043 0.000 2.836 268 I HA 0.268 4.429 4.170 -0.015 0.000 0.285 268 I C -0.046 176.096 176.117 0.041 0.000 1.174 268 I CA 0.012 61.339 61.300 0.046 0.000 1.405 268 I CB 0.404 38.437 38.000 0.055 0.000 1.385 268 I HN 0.726 nan 8.210 nan 0.000 0.594 269 N N 4.911 123.637 118.700 0.043 0.000 2.617 269 N HA 0.137 4.868 4.740 -0.015 0.000 0.263 269 N C 0.004 175.542 175.510 0.045 0.000 1.074 269 N CA -0.516 52.558 53.050 0.039 0.000 0.841 269 N CB 1.825 40.333 38.487 0.034 0.000 1.221 269 N HN 0.699 nan 8.380 nan 0.000 0.529 270 V N 3.506 123.446 119.914 0.043 0.000 2.626 270 V HA -0.146 3.964 4.120 -0.015 0.000 0.252 270 V C 2.194 178.312 176.094 0.039 0.000 1.067 270 V CA 2.168 64.496 62.300 0.047 0.000 1.081 270 V CB -0.234 31.615 31.823 0.044 0.000 0.686 270 V HN 0.764 nan 8.190 nan 0.000 0.468 271 Q N -0.152 119.665 119.800 0.028 0.000 2.050 271 Q HA -0.169 4.162 4.340 -0.015 0.000 0.202 271 Q C 2.187 178.213 176.000 0.043 0.000 0.980 271 Q CA 2.140 57.961 55.803 0.029 0.000 0.840 271 Q CB -0.351 28.400 28.738 0.022 0.000 0.898 271 Q HN 0.695 nan 8.270 nan 0.000 0.424 272 A N 0.665 123.513 122.820 0.047 0.000 1.898 272 A HA -0.014 4.296 4.320 -0.015 0.000 0.216 272 A C 2.273 179.905 177.584 0.080 0.000 1.181 272 A CA 1.428 53.499 52.037 0.056 0.000 0.620 272 A CB -0.888 18.140 19.000 0.046 0.000 0.819 272 A HN 0.555 nan 8.150 nan 0.000 0.442 273 A N -0.238 122.633 122.820 0.086 0.000 2.019 273 A HA 0.217 4.527 4.320 -0.015 0.000 0.219 273 A C 2.266 179.957 177.584 0.179 0.000 1.164 273 A CA 1.696 53.810 52.037 0.128 0.000 0.644 273 A CB -0.707 18.363 19.000 0.117 0.000 0.805 273 A HN 1.036 nan 8.150 nan 0.000 0.449 274 A N -1.591 121.293 122.820 0.107 0.000 2.206 274 A HA 0.229 4.540 4.320 -0.015 0.000 0.211 274 A C 0.890 178.558 177.584 0.141 0.000 1.158 274 A CA 0.772 52.844 52.037 0.057 0.000 0.761 274 A CB -0.353 18.605 19.000 -0.070 0.000 0.801 274 A HN 0.652 nan 8.150 nan 0.000 0.473 275 Q N 0.000 119.895 119.800 0.158 0.000 2.315 275 Q HA 0.000 4.331 4.340 -0.015 0.000 0.214 275 Q CA 0.000 55.903 55.803 0.167 0.000 1.022 275 Q CB 0.000 28.882 28.738 0.239 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481