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 2on5_1_F DATA FIRST_RESID 1 DATA SEQUENCE MVHYKLTYFA GRGLAEPIRQ IFALAGQKYE DVRYTFQEWP KHKDEMPFGQ DATA SEQUENCE IPVLEEDGKQ LAQSFAIARY LSRKFGFAGK TPFEEALVDS VADQYKDYIN DATA SEQUENCE EIRPYLRVVA GVDQGDPEKL FKELLLPARE KFFGFMKKFL EKSKSGYLVG DATA SEQUENCE DSVTYADLCL AEHTSGIAAK FPSIYDGFPE IKAHAEKVRS IPALKKWIET DATA SEQUENCE RPETKF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 V N 0.048 119.963 119.914 0.002 0.000 2.814 2 V HA 0.150 4.270 4.120 -0.000 0.000 0.307 2 V C -0.276 175.744 176.094 -0.123 0.000 1.089 2 V CA 0.422 62.663 62.300 -0.097 0.000 1.212 2 V CB -0.251 31.447 31.823 -0.209 0.000 0.912 2 V HN 0.958 nan 8.190 nan 0.000 0.497 3 H N 3.363 122.263 119.070 -0.284 0.000 2.539 3 H HA 0.585 5.140 4.556 -0.000 0.000 0.332 3 H C -1.343 173.788 175.328 -0.327 0.000 1.031 3 H CA -0.609 55.312 56.048 -0.212 0.000 1.206 3 H CB 1.037 30.738 29.762 -0.103 0.000 1.446 3 H HN 0.677 nan 8.280 nan 0.000 0.496 4 Y N 3.612 123.662 120.300 -0.416 0.000 2.352 4 Y HA 0.285 4.835 4.550 -0.000 0.000 0.339 4 Y C 0.095 175.779 175.900 -0.361 0.000 0.992 4 Y CA -0.837 57.131 58.100 -0.220 0.000 1.100 4 Y CB 1.522 39.938 38.460 -0.074 0.000 1.192 4 Y HN 0.485 nan 8.280 nan 0.000 0.458 5 K N 3.519 123.973 120.400 0.091 0.000 2.292 5 K HA 0.619 4.939 4.320 -0.000 0.000 0.257 5 K C -2.016 174.683 176.600 0.165 0.000 0.940 5 K CA -0.911 55.443 56.287 0.111 0.000 0.811 5 K CB 1.279 33.876 32.500 0.162 0.000 1.120 5 K HN 0.633 nan 8.250 nan 0.000 0.428 6 L N 3.296 124.624 121.223 0.175 0.000 2.325 6 L HA 0.464 4.803 4.340 -0.000 0.000 0.281 6 L C -1.253 175.655 176.870 0.063 0.000 1.004 6 L CA 0.183 55.114 54.840 0.152 0.000 0.823 6 L CB 1.949 44.134 42.059 0.210 0.000 1.236 6 L HN 0.639 nan 8.230 nan 0.000 0.415 7 T N 5.167 119.721 114.554 -0.001 0.000 2.770 7 T HA 0.551 4.901 4.350 -0.000 0.000 0.283 7 T C -1.350 173.293 174.700 -0.095 0.000 0.988 7 T CA -0.102 61.907 62.100 -0.152 0.000 0.957 7 T CB 0.825 69.559 68.868 -0.223 0.000 0.930 7 T HN 0.529 nan 8.240 nan 0.000 0.443 8 Y N 2.039 122.130 120.300 -0.349 0.000 2.900 8 Y HA 0.624 5.174 4.550 -0.000 0.000 0.318 8 Y C -1.363 174.334 175.900 -0.338 0.000 1.457 8 Y CA -2.173 55.724 58.100 -0.339 0.000 1.082 8 Y CB 0.719 39.117 38.460 -0.103 0.000 1.419 8 Y HN 0.513 nan 8.280 nan 0.000 0.459 9 F N 1.559 121.076 119.950 -0.721 0.000 2.435 9 F HA 0.468 4.995 4.527 -0.000 0.000 0.316 9 F C 0.858 176.556 175.800 -0.170 0.000 1.220 9 F CA 0.058 57.828 58.000 -0.384 0.000 1.241 9 F CB 0.192 38.960 39.000 -0.387 0.000 1.234 9 F HN 0.491 nan 8.300 nan 0.000 0.569 10 A N 1.358 124.227 122.820 0.082 0.000 2.981 10 A HA 0.553 4.873 4.320 -0.000 0.000 0.280 10 A C 0.424 177.853 177.584 -0.258 0.000 1.743 10 A CA 0.720 52.726 52.037 -0.052 0.000 1.430 10 A CB -1.457 17.497 19.000 -0.076 0.000 1.085 10 A HN 0.968 nan 8.150 nan 0.000 0.597 11 G N 0.075 108.758 108.800 -0.195 0.000 2.451 11 G HA2 0.387 4.346 3.960 -0.000 0.000 0.292 11 G HA3 0.387 4.346 3.960 -0.000 0.000 0.292 11 G C 0.132 175.044 174.900 0.021 0.000 1.427 11 G CA -0.732 44.057 45.100 -0.518 0.000 0.792 11 G HN 0.371 nan 8.290 nan 0.000 0.498 12 R N -0.302 120.208 120.500 0.016 0.000 2.054 12 R HA 0.349 4.689 4.340 -0.000 0.000 0.223 12 R C 2.247 178.754 176.300 0.346 0.000 1.176 12 R CA 1.422 57.640 56.100 0.196 0.000 0.934 12 R CB -0.888 29.498 30.300 0.144 0.000 0.828 12 R HN 1.346 nan 8.270 nan 0.000 0.441 13 G N 1.151 110.227 108.800 0.459 0.000 2.661 13 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.327 13 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.327 13 G C 0.771 175.788 174.900 0.195 0.000 1.320 13 G CA 0.769 46.171 45.100 0.504 0.000 0.997 13 G HN 0.296 nan 8.290 nan 0.000 0.543 14 L N 0.942 122.163 121.223 -0.004 0.000 2.313 14 L HA 0.196 4.536 4.340 -0.000 0.000 0.214 14 L C 3.260 179.865 176.870 -0.442 0.000 1.119 14 L CA 1.349 56.061 54.840 -0.213 0.000 0.809 14 L CB -0.537 41.427 42.059 -0.157 0.000 0.933 14 L HN 0.657 nan 8.230 nan 0.000 0.449 15 A N -0.340 122.053 122.820 -0.712 0.000 2.072 15 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 15 A C 2.130 179.602 177.584 -0.187 0.000 1.156 15 A CA 0.844 52.591 52.037 -0.484 0.000 0.701 15 A CB -0.113 18.588 19.000 -0.499 0.000 0.816 15 A HN 0.291 nan 8.150 nan 0.000 0.458 16 E N 0.818 120.977 120.200 -0.068 0.000 2.051 16 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 16 E C -0.827 175.769 176.600 -0.007 0.000 0.991 16 E CA 1.962 58.397 56.400 0.058 0.000 0.799 16 E CB -1.032 28.757 29.700 0.148 0.000 0.748 16 E HN 0.408 nan 8.360 nan 0.000 0.449 17 P HA -0.114 nan 4.420 nan 0.000 0.219 17 P C 1.059 178.233 177.300 -0.210 0.000 1.146 17 P CA 1.226 64.260 63.100 -0.110 0.000 0.808 17 P CB -0.023 31.610 31.700 -0.112 0.000 0.779 18 I N -0.948 119.469 120.570 -0.255 0.000 2.286 18 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 18 I C 2.510 178.367 176.117 -0.433 0.000 1.104 18 I CA 1.271 62.349 61.300 -0.371 0.000 1.397 18 I CB -0.408 37.395 38.000 -0.330 0.000 1.072 18 I HN -0.158 nan 8.210 nan 0.000 0.417 19 R N 0.489 120.812 120.500 -0.295 0.000 2.105 19 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 19 R C 2.244 178.206 176.300 -0.563 0.000 1.135 19 R CA 1.367 57.240 56.100 -0.379 0.000 0.967 19 R CB -0.387 29.829 30.300 -0.141 0.000 0.861 19 R HN 0.527 nan 8.270 nan 0.000 0.442 20 Q N 0.359 119.920 119.800 -0.398 0.000 2.123 20 Q HA -0.066 4.273 4.340 -0.000 0.000 0.199 20 Q C 2.201 177.949 176.000 -0.420 0.000 0.966 20 Q CA 1.036 56.613 55.803 -0.375 0.000 0.845 20 Q CB -0.069 28.570 28.738 -0.165 0.000 0.907 20 Q HN 0.349 nan 8.270 nan 0.000 0.439 21 I N 0.145 120.451 120.570 -0.440 0.000 2.118 21 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 21 I C 1.856 177.692 176.117 -0.468 0.000 1.070 21 I CA 1.309 62.318 61.300 -0.485 0.000 1.327 21 I CB -0.365 37.379 38.000 -0.426 0.000 1.034 21 I HN 0.122 nan 8.210 nan 0.000 0.405 22 F N 1.064 120.716 119.950 -0.497 0.000 2.120 22 F HA -0.291 4.236 4.527 -0.000 0.000 0.300 22 F C 2.577 178.113 175.800 -0.440 0.000 1.095 22 F CA 1.461 59.130 58.000 -0.550 0.000 1.249 22 F CB -1.128 37.375 39.000 -0.829 0.000 0.995 22 F HN 0.048 nan 8.300 nan 0.000 0.480 23 A N -0.062 122.589 122.820 -0.281 0.000 1.873 23 A HA -0.114 4.205 4.320 -0.000 0.000 0.215 23 A C 2.293 179.763 177.584 -0.191 0.000 1.186 23 A CA 1.379 53.272 52.037 -0.241 0.000 0.616 23 A CB -1.103 17.702 19.000 -0.325 0.000 0.823 23 A HN 0.362 nan 8.150 nan 0.000 0.442 24 L N -0.750 120.301 121.223 -0.286 0.000 2.083 24 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 24 L C 2.883 179.697 176.870 -0.094 0.000 1.083 24 L CA 1.057 55.727 54.840 -0.284 0.000 0.752 24 L CB -0.372 41.239 42.059 -0.746 0.000 0.899 24 L HN 0.442 nan 8.230 nan 0.000 0.433 25 A N -0.451 122.277 122.820 -0.153 0.000 2.167 25 A HA 0.191 4.511 4.320 -0.000 0.000 0.214 25 A C 1.739 179.190 177.584 -0.221 0.000 1.151 25 A CA 0.717 52.625 52.037 -0.214 0.000 0.735 25 A CB -0.565 17.908 19.000 -0.879 0.000 0.802 25 A HN 0.495 nan 8.150 nan 0.000 0.467 26 G N -0.646 108.062 108.800 -0.154 0.000 2.273 26 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.280 26 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.280 26 G C 0.017 174.849 174.900 -0.113 0.000 1.047 26 G CA 0.653 45.695 45.100 -0.097 0.000 0.869 26 G HN 0.863 nan 8.290 nan 0.000 0.502 27 Q N 0.187 119.891 119.800 -0.160 0.000 2.340 27 Q HA 0.542 4.882 4.340 -0.000 0.000 0.259 27 Q C 0.476 176.462 176.000 -0.023 0.000 0.964 27 Q CA -0.755 54.991 55.803 -0.095 0.000 0.900 27 Q CB 0.711 29.330 28.738 -0.198 0.000 1.228 27 Q HN 0.413 nan 8.270 nan 0.000 0.449 28 K N 3.870 124.258 120.400 -0.019 0.000 2.436 28 K HA 0.182 4.502 4.320 -0.000 0.000 0.275 28 K C -1.127 175.400 176.600 -0.121 0.000 0.999 28 K CA 0.004 56.250 56.287 -0.068 0.000 0.980 28 K CB 0.267 32.734 32.500 -0.056 0.000 0.919 28 K HN 0.752 nan 8.250 nan 0.000 0.484 29 Y N -0.840 119.192 120.300 -0.447 0.000 2.638 29 Y HA 0.278 4.828 4.550 -0.000 0.000 0.335 29 Y C -1.415 174.272 175.900 -0.355 0.000 1.155 29 Y CA -1.261 56.497 58.100 -0.570 0.000 1.046 29 Y CB 1.055 38.781 38.460 -1.223 0.000 1.303 29 Y HN 0.586 nan 8.280 nan 0.000 0.460 30 E N 1.945 121.962 120.200 -0.305 0.000 2.089 30 E HA 0.128 4.478 4.350 -0.000 0.000 0.284 30 E C -1.463 175.060 176.600 -0.129 0.000 1.023 30 E CA -0.519 55.756 56.400 -0.208 0.000 0.819 30 E CB 0.577 30.270 29.700 -0.012 0.000 1.076 30 E HN 0.656 nan 8.360 nan 0.000 0.396 31 D N 4.249 124.506 120.400 -0.239 0.000 2.428 31 D HA 0.169 4.809 4.640 -0.000 0.000 0.221 31 D C -1.168 175.120 176.300 -0.020 0.000 1.123 31 D CA -0.436 53.535 54.000 -0.049 0.000 0.869 31 D CB 0.934 41.672 40.800 -0.103 0.000 1.032 31 D HN 0.092 nan 8.370 nan 0.000 0.506 32 V N 5.575 125.475 119.914 -0.022 0.000 2.370 32 V HA 0.444 4.564 4.120 -0.000 0.000 0.279 32 V C 0.399 176.401 176.094 -0.154 0.000 1.029 32 V CA -0.620 61.618 62.300 -0.103 0.000 0.870 32 V CB 1.284 32.998 31.823 -0.181 0.000 0.984 32 V HN 0.401 nan 8.190 nan 0.000 0.451 33 R N 4.459 124.905 120.500 -0.090 0.000 2.388 33 R HA 0.467 4.806 4.340 -0.000 0.000 0.314 33 R C -1.211 175.122 176.300 0.055 0.000 0.959 33 R CA -0.444 55.632 56.100 -0.040 0.000 0.851 33 R CB 1.515 31.831 30.300 0.027 0.000 1.168 33 R HN 0.670 nan 8.270 nan 0.000 0.472 34 Y N 1.343 121.672 120.300 0.048 0.000 2.299 34 Y HA 0.106 4.656 4.550 -0.000 0.000 0.326 34 Y C 1.529 177.553 175.900 0.207 0.000 1.164 34 Y CA -0.757 57.425 58.100 0.137 0.000 1.234 34 Y CB 1.461 40.031 38.460 0.183 0.000 1.219 34 Y HN 0.508 nan 8.280 nan 0.000 0.497 35 T N -1.069 113.701 114.554 0.360 0.000 2.860 35 T HA 0.108 4.458 4.350 -0.000 0.000 0.299 35 T C 0.897 175.845 174.700 0.415 0.000 1.045 35 T CA -0.444 61.786 62.100 0.218 0.000 1.071 35 T CB 0.449 69.407 68.868 0.150 0.000 0.985 35 T HN 0.617 nan 8.240 nan 0.000 0.537 36 F N 0.675 120.782 119.950 0.261 0.000 2.161 36 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 36 F C 2.861 178.819 175.800 0.263 0.000 1.089 36 F CA 0.822 58.965 58.000 0.238 0.000 1.282 36 F CB -0.347 38.670 39.000 0.029 0.000 1.010 36 F HN 0.556 nan 8.300 nan 0.000 0.485 37 Q N 0.423 120.437 119.800 0.356 0.000 2.124 37 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 37 Q C 1.966 178.075 176.000 0.182 0.000 0.977 37 Q CA 1.842 57.778 55.803 0.222 0.000 0.850 37 Q CB -0.373 28.452 28.738 0.145 0.000 0.901 37 Q HN 0.606 nan 8.270 nan 0.000 0.429 38 E N -0.417 119.905 120.200 0.205 0.000 2.385 38 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 38 E C 1.596 178.246 176.600 0.083 0.000 1.013 38 E CA 0.016 56.480 56.400 0.108 0.000 0.866 38 E CB -0.513 29.250 29.700 0.105 0.000 0.832 38 E HN 0.579 nan 8.360 nan 0.000 0.500 39 W N 2.842 124.175 121.300 0.056 0.000 2.317 39 W HA -0.099 4.560 4.660 -0.000 0.000 0.318 39 W C -1.166 175.374 176.519 0.035 0.000 1.227 39 W CA 1.425 58.800 57.345 0.051 0.000 1.269 39 W CB -1.283 28.436 29.460 0.431 0.000 1.155 39 W HN 0.094 nan 8.180 nan 0.000 0.484 40 P HA -0.240 nan 4.420 nan 0.000 0.217 40 P C 1.358 178.360 177.300 -0.496 0.000 1.148 40 P CA 3.071 65.824 63.100 -0.578 0.000 0.828 40 P CB -0.504 31.049 31.700 -0.244 0.000 0.783 41 K N -1.637 118.517 120.400 -0.410 0.000 2.362 41 K HA -0.139 4.181 4.320 -0.000 0.000 0.200 41 K C 1.336 177.620 176.600 -0.527 0.000 1.046 41 K CA 1.244 57.270 56.287 -0.435 0.000 0.952 41 K CB -0.644 31.589 32.500 -0.445 0.000 0.753 41 K HN 0.283 nan 8.250 nan 0.000 0.466 42 H N 0.616 119.451 119.070 -0.390 0.000 2.622 42 H HA 0.144 4.700 4.556 -0.000 0.000 0.269 42 H C 1.490 176.593 175.328 -0.375 0.000 0.977 42 H CA 0.198 56.081 56.048 -0.275 0.000 1.179 42 H CB 0.553 30.224 29.762 -0.152 0.000 1.458 42 H HN 0.261 nan 8.280 nan 0.000 0.531 43 K N 1.158 121.148 120.400 -0.685 0.000 2.044 43 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 43 K C 1.086 177.580 176.600 -0.175 0.000 1.049 43 K CA 1.823 57.699 56.287 -0.686 0.000 0.927 43 K CB 0.196 32.287 32.500 -0.682 0.000 0.713 43 K HN 0.053 nan 8.250 nan 0.000 0.443 44 D N 0.737 121.049 120.400 -0.148 0.000 2.263 44 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 44 D C 1.311 177.604 176.300 -0.011 0.000 0.971 44 D CA 1.006 54.971 54.000 -0.058 0.000 0.867 44 D CB -0.011 40.748 40.800 -0.067 0.000 0.929 44 D HN 0.430 nan 8.370 nan 0.000 0.492 45 E N -0.583 119.628 120.200 0.018 0.000 2.347 45 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 45 E C 0.405 177.047 176.600 0.070 0.000 1.008 45 E CA 0.362 56.799 56.400 0.061 0.000 0.852 45 E CB 0.162 29.938 29.700 0.126 0.000 0.783 45 E HN 0.196 nan 8.360 nan 0.000 0.505 46 M N 0.256 119.915 119.600 0.098 0.000 2.318 46 M HA 0.191 4.671 4.480 -0.000 0.000 0.347 46 M C -1.856 174.432 176.300 -0.020 0.000 1.175 46 M CA -2.888 52.473 55.300 0.102 0.000 1.075 46 M CB 0.230 32.989 32.600 0.265 0.000 1.614 46 M HN -0.284 nan 8.290 nan 0.000 0.456 47 P HA -0.140 nan 4.420 nan 0.000 0.216 47 P C 0.335 177.282 177.300 -0.587 0.000 1.157 47 P CA 1.847 64.638 63.100 -0.515 0.000 0.880 47 P CB 0.092 31.276 31.700 -0.861 0.000 0.791 48 F N -3.012 117.001 119.950 0.104 0.000 2.791 48 F HA 0.449 4.975 4.527 -0.000 0.000 0.308 48 F C 1.385 177.273 175.800 0.146 0.000 1.138 48 F CA -0.206 57.857 58.000 0.106 0.000 1.294 48 F CB -0.169 38.889 39.000 0.097 0.000 0.975 48 F HN -0.085 nan 8.300 nan 0.000 0.512 49 G N 0.980 109.933 108.800 0.255 0.000 2.225 49 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.267 49 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.267 49 G C -0.092 175.109 174.900 0.502 0.000 1.024 49 G CA 0.226 45.497 45.100 0.285 0.000 0.784 49 G HN 0.459 nan 8.290 nan 0.000 0.507 50 Q N -1.288 118.812 119.800 0.500 0.000 2.553 50 Q HA 0.741 5.081 4.340 -0.000 0.000 0.293 50 Q C 0.005 176.144 176.000 0.232 0.000 1.038 50 Q CA -0.899 55.158 55.803 0.423 0.000 0.777 50 Q CB 2.259 31.185 28.738 0.313 0.000 1.487 50 Q HN 0.622 nan 8.270 nan 0.000 0.426 51 I N -1.875 118.676 120.570 -0.031 0.000 2.892 51 I HA 0.693 4.863 4.170 -0.000 0.000 0.306 51 I C -2.645 173.579 176.117 0.179 0.000 1.078 51 I CA -2.632 58.652 61.300 -0.026 0.000 1.032 51 I CB 2.038 39.826 38.000 -0.354 0.000 1.229 51 I HN 0.353 nan 8.210 nan 0.000 0.435 52 P HA 0.330 nan 4.420 nan 0.000 0.278 52 P C -0.913 176.418 177.300 0.052 0.000 1.238 52 P CA -0.313 62.827 63.100 0.067 0.000 0.794 52 P CB 2.028 33.642 31.700 -0.144 0.000 0.955 53 V N 3.239 123.182 119.914 0.048 0.000 2.638 53 V HA 0.288 4.408 4.120 -0.000 0.000 0.306 53 V C 0.037 176.164 176.094 0.055 0.000 1.052 53 V CA -0.809 61.525 62.300 0.057 0.000 0.885 53 V CB 1.847 33.717 31.823 0.078 0.000 0.999 53 V HN 0.453 nan 8.190 nan 0.000 0.424 54 L N 4.047 125.305 121.223 0.058 0.000 2.325 54 L HA 0.628 4.968 4.340 -0.000 0.000 0.279 54 L C -0.088 176.845 176.870 0.105 0.000 1.054 54 L CA 0.439 55.341 54.840 0.104 0.000 0.804 54 L CB 1.405 43.531 42.059 0.110 0.000 1.200 54 L HN 0.703 nan 8.230 nan 0.000 0.436 55 E N 3.478 123.769 120.200 0.152 0.000 2.187 55 E HA 0.300 4.650 4.350 -0.000 0.000 0.268 55 E C -1.369 175.346 176.600 0.190 0.000 0.896 55 E CA -0.497 55.985 56.400 0.136 0.000 0.766 55 E CB 1.810 31.583 29.700 0.122 0.000 1.142 55 E HN 0.547 nan 8.360 nan 0.000 0.408 56 E N 3.539 123.816 120.200 0.128 0.000 2.155 56 E HA 0.096 4.445 4.350 -0.000 0.000 0.264 56 E C -1.041 175.549 176.600 -0.017 0.000 0.886 56 E CA -0.542 55.879 56.400 0.035 0.000 0.752 56 E CB 0.534 30.326 29.700 0.154 0.000 1.133 56 E HN 0.381 nan 8.360 nan 0.000 0.414 57 D N 3.952 124.326 120.400 -0.043 0.000 2.692 57 D HA -0.216 4.424 4.640 -0.000 0.000 0.233 57 D C 0.801 177.106 176.300 0.009 0.000 1.172 57 D CA 1.710 55.705 54.000 -0.009 0.000 0.636 57 D CB -1.301 39.481 40.800 -0.030 0.000 1.028 57 D HN 0.978 nan 8.370 nan 0.000 0.419 58 G N -0.799 108.023 108.800 0.037 0.000 2.184 58 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.264 58 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.264 58 G C 0.299 175.210 174.900 0.019 0.000 0.975 58 G CA 0.681 45.798 45.100 0.029 0.000 0.642 58 G HN 0.504 nan 8.290 nan 0.000 0.536 59 K N 1.081 121.488 120.400 0.012 0.000 2.248 59 K HA 0.384 4.704 4.320 -0.000 0.000 0.281 59 K C 0.495 177.091 176.600 -0.008 0.000 1.054 59 K CA -0.320 55.962 56.287 -0.008 0.000 0.903 59 K CB 0.936 33.420 32.500 -0.025 0.000 1.077 59 K HN 0.389 nan 8.250 nan 0.000 0.474 60 Q N 2.224 122.013 119.800 -0.017 0.000 2.314 60 Q HA 0.245 4.585 4.340 -0.000 0.000 0.258 60 Q C -0.846 175.123 176.000 -0.052 0.000 0.954 60 Q CA -0.388 55.404 55.803 -0.019 0.000 0.890 60 Q CB 0.877 29.599 28.738 -0.027 0.000 1.210 60 Q HN 0.281 nan 8.270 nan 0.000 0.410 61 L N 2.059 123.259 121.223 -0.040 0.000 2.404 61 L HA 0.655 4.995 4.340 -0.000 0.000 0.272 61 L C -1.224 175.647 176.870 0.002 0.000 0.980 61 L CA -0.211 54.597 54.840 -0.053 0.000 0.836 61 L CB 1.411 43.393 42.059 -0.128 0.000 1.238 61 L HN 0.693 nan 8.230 nan 0.000 0.408 62 A N 3.360 126.203 122.820 0.038 0.000 2.239 62 A HA 0.813 5.133 4.320 -0.000 0.000 0.303 62 A C -0.714 176.984 177.584 0.190 0.000 1.114 62 A CA -0.226 51.890 52.037 0.132 0.000 0.871 62 A CB 0.484 19.590 19.000 0.177 0.000 1.201 62 A HN 0.763 nan 8.150 nan 0.000 0.506 63 Q N -0.762 119.169 119.800 0.217 0.000 2.798 63 Q HA -0.140 4.200 4.340 -0.000 0.000 0.167 63 Q C 1.067 177.123 176.000 0.093 0.000 1.478 63 Q CA 0.749 56.658 55.803 0.176 0.000 0.498 63 Q CB -1.638 27.211 28.738 0.184 0.000 0.665 63 Q HN 1.476 nan 8.270 nan 0.000 0.319 64 S N 1.553 117.282 115.700 0.047 0.000 2.365 64 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 64 S C 1.434 175.891 174.600 -0.238 0.000 1.039 64 S CA 1.996 60.109 58.200 -0.145 0.000 1.033 64 S CB -0.291 62.756 63.200 -0.255 0.000 0.887 64 S HN 0.483 nan 8.310 nan 0.000 0.447 65 F N 2.508 122.449 119.950 -0.014 0.000 2.206 65 F HA 0.264 4.791 4.527 -0.000 0.000 0.298 65 F C 2.906 178.639 175.800 -0.112 0.000 1.090 65 F CA 0.466 58.440 58.000 -0.044 0.000 1.323 65 F CB -0.993 38.033 39.000 0.043 0.000 1.028 65 F HN 0.326 nan 8.300 nan 0.000 0.492 66 A N 0.731 123.621 122.820 0.117 0.000 1.877 66 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 66 A C 2.222 179.797 177.584 -0.015 0.000 1.186 66 A CA 1.764 53.828 52.037 0.046 0.000 0.620 66 A CB -1.147 17.896 19.000 0.072 0.000 0.822 66 A HN 0.365 nan 8.150 nan 0.000 0.443 67 I N -0.108 120.436 120.570 -0.042 0.000 2.127 67 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 67 I C 2.989 179.002 176.117 -0.173 0.000 1.075 67 I CA 1.267 62.523 61.300 -0.074 0.000 1.334 67 I CB -0.424 37.517 38.000 -0.098 0.000 1.040 67 I HN 0.353 nan 8.210 nan 0.000 0.405 68 A N 0.678 123.321 122.820 -0.295 0.000 1.902 68 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 68 A C 2.463 179.689 177.584 -0.597 0.000 1.181 68 A CA 1.993 53.754 52.037 -0.461 0.000 0.623 68 A CB -0.693 17.986 19.000 -0.533 0.000 0.818 68 A HN 0.391 nan 8.150 nan 0.000 0.443 69 R N -2.094 118.038 120.500 -0.613 0.000 2.066 69 R HA -0.189 4.151 4.340 -0.000 0.000 0.232 69 R C 2.096 178.260 176.300 -0.227 0.000 1.131 69 R CA 1.869 57.664 56.100 -0.508 0.000 0.955 69 R CB -0.577 29.562 30.300 -0.269 0.000 0.851 69 R HN 0.567 nan 8.270 nan 0.000 0.432 70 Y N 1.377 121.533 120.300 -0.241 0.000 2.081 70 Y HA -0.254 4.296 4.550 -0.000 0.000 0.280 70 Y C 1.856 177.600 175.900 -0.260 0.000 1.163 70 Y CA 2.056 60.040 58.100 -0.193 0.000 1.135 70 Y CB -0.386 37.989 38.460 -0.142 0.000 0.970 70 Y HN 0.059 nan 8.280 nan 0.000 0.498 71 L N -1.208 119.789 121.223 -0.377 0.000 2.109 71 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 71 L C 2.531 179.178 176.870 -0.371 0.000 1.086 71 L CA 1.321 55.844 54.840 -0.529 0.000 0.760 71 L CB -0.749 41.023 42.059 -0.477 0.000 0.910 71 L HN 0.093 nan 8.230 nan 0.000 0.437 72 S N -0.245 115.325 115.700 -0.217 0.000 2.370 72 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 72 S C 2.082 176.615 174.600 -0.112 0.000 1.033 72 S CA 1.217 59.411 58.200 -0.011 0.000 1.011 72 S CB -0.199 63.047 63.200 0.076 0.000 0.852 72 S HN 0.362 nan 8.310 nan 0.000 0.457 73 R N 1.027 121.400 120.500 -0.212 0.000 2.075 73 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 73 R C 2.450 178.553 176.300 -0.328 0.000 1.126 73 R CA 1.156 57.123 56.100 -0.221 0.000 0.963 73 R CB -0.223 29.958 30.300 -0.198 0.000 0.858 73 R HN 0.310 nan 8.270 nan 0.000 0.435 74 K N 0.187 120.260 120.400 -0.545 0.000 2.097 74 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 74 K C 1.111 177.344 176.600 -0.612 0.000 1.049 74 K CA 1.385 57.243 56.287 -0.716 0.000 0.933 74 K CB 0.101 31.892 32.500 -1.182 0.000 0.717 74 K HN 0.137 nan 8.250 nan 0.000 0.442 75 F N -0.895 118.915 119.950 -0.234 0.000 2.678 75 F HA 0.253 4.780 4.527 -0.000 0.000 0.305 75 F C 0.990 176.413 175.800 -0.628 0.000 1.090 75 F CA -0.030 57.818 58.000 -0.253 0.000 1.272 75 F CB 1.448 40.428 39.000 -0.034 0.000 1.060 75 F HN 0.217 nan 8.300 nan 0.000 0.576 76 G N 0.490 109.022 108.800 -0.448 0.000 2.142 76 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.225 76 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.225 76 G C -0.013 174.413 174.900 -0.790 0.000 1.015 76 G CA -0.234 44.509 45.100 -0.594 0.000 0.716 76 G HN 0.338 nan 8.290 nan 0.000 0.508 77 F N -0.302 119.646 119.950 -0.004 0.000 2.735 77 F HA 0.613 5.140 4.527 -0.000 0.000 0.304 77 F C 1.737 177.576 175.800 0.066 0.000 1.119 77 F CA 0.095 58.096 58.000 0.000 0.000 1.280 77 F CB 0.426 39.425 39.000 -0.003 0.000 0.994 77 F HN 0.275 nan 8.300 nan 0.000 0.520 78 A N 0.016 122.914 122.820 0.129 0.000 2.220 78 A HA 0.629 4.949 4.320 -0.000 0.000 0.211 78 A C 1.196 178.833 177.584 0.088 0.000 1.176 78 A CA 0.573 52.725 52.037 0.191 0.000 0.834 78 A CB -0.289 18.780 19.000 0.115 0.000 0.868 78 A HN 0.495 nan 8.150 nan 0.000 0.488 79 G N -1.054 107.762 108.800 0.027 0.000 2.453 79 G HA2 0.023 3.983 3.960 -0.000 0.000 0.665 79 G HA3 0.023 3.983 3.960 -0.000 0.000 0.665 79 G C 0.052 174.949 174.900 -0.005 0.000 1.411 79 G CA 0.025 45.130 45.100 0.008 0.000 0.889 79 G HN 0.181 nan 8.290 nan 0.000 0.651 80 K N -0.809 119.592 120.400 0.003 0.000 2.243 80 K HA 0.218 4.538 4.320 -0.000 0.000 0.201 80 K C 1.358 177.964 176.600 0.010 0.000 1.051 80 K CA 1.626 57.911 56.287 -0.004 0.000 0.970 80 K CB 0.055 32.557 32.500 0.003 0.000 0.755 80 K HN 0.982 nan 8.250 nan 0.000 0.465 81 T N -3.649 110.925 114.554 0.034 0.000 2.906 81 T HA 0.330 4.680 4.350 -0.000 0.000 0.295 81 T C -2.430 172.309 174.700 0.065 0.000 1.075 81 T CA -2.056 60.075 62.100 0.052 0.000 1.005 81 T CB 1.759 70.674 68.868 0.079 0.000 1.136 81 T HN -0.283 nan 8.240 nan 0.000 0.498 82 P HA -0.075 nan 4.420 nan 0.000 0.216 82 P C 1.102 178.461 177.300 0.097 0.000 1.157 82 P CA 0.963 64.108 63.100 0.075 0.000 0.880 82 P CB -0.095 31.655 31.700 0.083 0.000 0.791 83 F N 0.259 120.220 119.950 0.019 0.000 2.186 83 F HA -0.119 4.408 4.527 0.000 0.000 0.299 83 F C 2.335 178.155 175.800 0.034 0.000 1.090 83 F CA 1.418 59.433 58.000 0.025 0.000 1.307 83 F CB -0.375 38.637 39.000 0.020 0.000 1.019 83 F HN -0.083 nan 8.300 nan 0.000 0.489 84 E N 0.069 120.348 120.200 0.131 0.000 2.110 84 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 84 E C 2.028 178.619 176.600 -0.015 0.000 0.988 84 E CA 1.415 57.854 56.400 0.065 0.000 0.804 84 E CB -0.125 29.627 29.700 0.086 0.000 0.745 84 E HN 0.538 nan 8.360 nan 0.000 0.458 85 E N 0.070 120.264 120.200 -0.010 0.000 2.085 85 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 85 E C 2.029 178.600 176.600 -0.047 0.000 0.994 85 E CA 1.033 57.429 56.400 -0.006 0.000 0.801 85 E CB -0.148 29.561 29.700 0.016 0.000 0.743 85 E HN 0.347 nan 8.360 nan 0.000 0.453 86 A N 1.045 123.781 122.820 -0.140 0.000 1.898 86 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 86 A C 2.193 179.648 177.584 -0.215 0.000 1.181 86 A CA 0.998 52.911 52.037 -0.207 0.000 0.620 86 A CB -0.605 18.174 19.000 -0.368 0.000 0.819 86 A HN 0.123 nan 8.150 nan 0.000 0.442 87 L N -0.520 120.552 121.223 -0.251 0.000 2.046 87 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 87 L C 2.535 179.356 176.870 -0.081 0.000 1.077 87 L CA 1.160 55.934 54.840 -0.109 0.000 0.747 87 L CB -0.617 41.448 42.059 0.011 0.000 0.896 87 L HN 0.246 nan 8.230 nan 0.000 0.432 88 V N -0.207 119.651 119.914 -0.095 0.000 2.287 88 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 88 V C 2.127 178.113 176.094 -0.180 0.000 1.053 88 V CA 1.998 64.193 62.300 -0.174 0.000 1.027 88 V CB -0.570 31.140 31.823 -0.189 0.000 0.646 88 V HN 0.436 nan 8.190 nan 0.000 0.447 89 D N 0.391 120.757 120.400 -0.057 0.000 2.123 89 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 89 D C 2.451 178.727 176.300 -0.039 0.000 0.992 89 D CA 1.852 55.870 54.000 0.031 0.000 0.833 89 D CB -0.376 40.449 40.800 0.040 0.000 0.954 89 D HN 0.604 nan 8.370 nan 0.000 0.455 90 S N -0.004 115.644 115.700 -0.087 0.000 2.368 90 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 90 S C 2.236 176.747 174.600 -0.148 0.000 1.029 90 S CA 1.114 59.254 58.200 -0.100 0.000 0.988 90 S CB -0.703 62.454 63.200 -0.072 0.000 0.838 90 S HN 0.105 nan 8.310 nan 0.000 0.462 91 V N 2.843 122.614 119.914 -0.238 0.000 2.295 91 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 91 V C 3.220 179.281 176.094 -0.055 0.000 1.049 91 V CA 1.735 63.864 62.300 -0.284 0.000 1.024 91 V CB -1.635 29.926 31.823 -0.437 0.000 0.648 91 V HN 0.690 nan 8.190 nan 0.000 0.447 92 A N -0.152 122.646 122.820 -0.036 0.000 1.908 92 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 92 A C 1.994 179.598 177.584 0.033 0.000 1.181 92 A CA 2.159 54.285 52.037 0.149 0.000 0.627 92 A CB -0.636 18.553 19.000 0.315 0.000 0.818 92 A HN 0.537 nan 8.150 nan 0.000 0.445 93 D N -1.199 119.146 120.400 -0.092 0.000 2.144 93 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 93 D C 2.093 178.317 176.300 -0.125 0.000 0.978 93 D CA 1.530 55.416 54.000 -0.191 0.000 0.833 93 D CB -0.290 40.419 40.800 -0.151 0.000 0.961 93 D HN 0.503 nan 8.370 nan 0.000 0.470 94 Q N -0.372 119.404 119.800 -0.040 0.000 2.050 94 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 94 Q C 2.004 177.993 176.000 -0.019 0.000 0.980 94 Q CA 1.250 57.066 55.803 0.021 0.000 0.840 94 Q CB -0.643 28.162 28.738 0.112 0.000 0.898 94 Q HN 0.422 nan 8.270 nan 0.000 0.424 95 Y N 1.027 121.302 120.300 -0.041 0.000 2.151 95 Y HA -0.309 4.241 4.550 -0.000 0.000 0.284 95 Y C 2.119 177.921 175.900 -0.164 0.000 1.166 95 Y CA 2.449 60.431 58.100 -0.196 0.000 1.163 95 Y CB -0.268 38.277 38.460 0.141 0.000 0.974 95 Y HN 0.160 nan 8.280 nan 0.000 0.511 96 K N -0.097 120.165 120.400 -0.230 0.000 2.057 96 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 96 K C 1.639 178.051 176.600 -0.313 0.000 1.049 96 K CA 1.988 58.076 56.287 -0.332 0.000 0.931 96 K CB -0.279 31.902 32.500 -0.532 0.000 0.714 96 K HN 0.321 nan 8.250 nan 0.000 0.440 97 D N -0.224 120.024 120.400 -0.253 0.000 2.117 97 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 97 D C 1.720 177.881 176.300 -0.231 0.000 0.987 97 D CA 1.090 54.974 54.000 -0.194 0.000 0.829 97 D CB -0.392 40.338 40.800 -0.117 0.000 0.961 97 D HN 0.350 nan 8.370 nan 0.000 0.460 98 Y N 1.421 121.432 120.300 -0.481 0.000 2.181 98 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 98 Y C 2.035 177.634 175.900 -0.501 0.000 1.146 98 Y CA 1.166 58.925 58.100 -0.568 0.000 1.164 98 Y CB -0.255 37.536 38.460 -1.114 0.000 0.982 98 Y HN -0.148 nan 8.280 nan 0.000 0.515 99 I N 1.080 121.177 120.570 -0.788 0.000 2.226 99 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 99 I C 2.157 178.028 176.117 -0.410 0.000 1.100 99 I CA 1.770 62.655 61.300 -0.692 0.000 1.374 99 I CB -1.596 36.056 38.000 -0.580 0.000 1.057 99 I HN 0.391 nan 8.210 nan 0.000 0.413 100 N N 1.091 119.605 118.700 -0.310 0.000 2.120 100 N HA -0.251 4.489 4.740 -0.000 0.000 0.188 100 N C 1.879 177.270 175.510 -0.197 0.000 1.024 100 N CA 1.505 54.436 53.050 -0.199 0.000 0.852 100 N CB -0.095 38.300 38.487 -0.154 0.000 1.003 100 N HN 0.358 nan 8.380 nan 0.000 0.424 101 E N -0.069 119.983 120.200 -0.247 0.000 2.085 101 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 101 E C 1.567 178.036 176.600 -0.217 0.000 0.994 101 E CA 1.466 57.742 56.400 -0.206 0.000 0.801 101 E CB -0.176 29.407 29.700 -0.194 0.000 0.743 101 E HN 0.719 nan 8.360 nan 0.000 0.453 102 I N -2.314 118.062 120.570 -0.323 0.000 3.875 102 I HA 0.180 4.350 4.170 -0.000 0.000 0.329 102 I C 2.037 178.112 176.117 -0.069 0.000 1.295 102 I CA -0.231 60.937 61.300 -0.220 0.000 1.129 102 I CB 0.082 37.868 38.000 -0.356 0.000 1.008 102 I HN -0.081 nan 8.210 nan 0.000 0.413 103 R N 2.138 122.578 120.500 -0.100 0.000 2.103 103 R HA -0.112 4.228 4.340 -0.000 0.000 0.242 103 R C -0.499 175.790 176.300 -0.019 0.000 1.142 103 R CA 2.322 58.391 56.100 -0.052 0.000 0.960 103 R CB -1.263 28.998 30.300 -0.066 0.000 0.858 103 R HN 0.330 nan 8.270 nan 0.000 0.439 104 P HA -0.198 nan 4.420 nan 0.000 0.216 104 P C 0.699 178.016 177.300 0.030 0.000 1.153 104 P CA 1.225 64.325 63.100 -0.000 0.000 0.858 104 P CB -0.241 31.461 31.700 0.004 0.000 0.789 105 Y N 0.542 120.828 120.300 -0.023 0.000 2.114 105 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 105 Y C 2.063 177.993 175.900 0.050 0.000 1.143 105 Y CA 1.528 59.643 58.100 0.025 0.000 1.135 105 Y CB -1.169 37.311 38.460 0.034 0.000 0.980 105 Y HN -0.228 nan 8.280 nan 0.000 0.499 106 L N -0.016 121.178 121.223 -0.048 0.000 2.042 106 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 106 L C 2.669 179.435 176.870 -0.173 0.000 1.076 106 L CA 1.748 56.523 54.840 -0.108 0.000 0.749 106 L CB -0.567 41.525 42.059 0.055 0.000 0.893 106 L HN 0.166 nan 8.230 nan 0.000 0.432 107 R N -0.663 119.753 120.500 -0.140 0.000 2.092 107 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 107 R C 2.278 178.481 176.300 -0.160 0.000 1.119 107 R CA 1.044 57.050 56.100 -0.157 0.000 0.970 107 R CB -0.378 29.848 30.300 -0.124 0.000 0.864 107 R HN 0.158 nan 8.270 nan 0.000 0.440 108 V N 0.889 120.709 119.914 -0.156 0.000 2.255 108 V HA -0.254 3.865 4.120 -0.000 0.000 0.247 108 V C 2.389 178.403 176.094 -0.134 0.000 1.051 108 V CA 2.129 64.351 62.300 -0.130 0.000 1.018 108 V CB -0.504 31.253 31.823 -0.111 0.000 0.641 108 V HN 0.329 nan 8.190 nan 0.000 0.445 109 V N -1.181 118.604 119.914 -0.215 0.000 2.759 109 V HA -0.005 4.114 4.120 -0.000 0.000 0.256 109 V C 2.248 178.321 176.094 -0.035 0.000 1.080 109 V CA 1.753 63.970 62.300 -0.138 0.000 1.101 109 V CB -1.023 30.677 31.823 -0.205 0.000 0.698 109 V HN 0.387 nan 8.190 nan 0.000 0.477 110 A N 0.181 122.943 122.820 -0.095 0.000 2.123 110 A HA 0.464 4.783 4.320 -0.000 0.000 0.214 110 A C 2.131 179.690 177.584 -0.043 0.000 1.152 110 A CA 1.152 53.101 52.037 -0.147 0.000 0.728 110 A CB -0.530 18.129 19.000 -0.569 0.000 0.814 110 A HN 1.724 nan 8.150 nan 0.000 0.464 111 G N -1.424 107.347 108.800 -0.047 0.000 2.144 111 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 111 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 111 G C 0.990 175.861 174.900 -0.049 0.000 0.988 111 G CA 0.769 45.870 45.100 0.003 0.000 0.659 111 G HN 1.459 nan 8.290 nan 0.000 0.522 112 V N -3.113 116.709 119.914 -0.154 0.000 3.052 112 V HA 0.374 4.494 4.120 -0.000 0.000 0.254 112 V C 0.409 176.410 176.094 -0.155 0.000 1.100 112 V CA 1.250 63.408 62.300 -0.237 0.000 1.112 112 V CB 0.193 31.783 31.823 -0.388 0.000 0.738 112 V HN 0.135 nan 8.190 nan 0.000 0.469 113 D N 0.554 120.884 120.400 -0.117 0.000 2.498 113 D HA 0.478 5.118 4.640 -0.000 0.000 0.247 113 D C -0.459 175.807 176.300 -0.055 0.000 1.070 113 D CA -0.319 53.633 54.000 -0.081 0.000 0.842 113 D CB 1.471 42.226 40.800 -0.075 0.000 1.361 113 D HN 0.133 nan 8.370 nan 0.000 0.484 114 Q N 0.638 120.415 119.800 -0.038 0.000 2.354 114 Q HA 0.672 5.012 4.340 -0.000 0.000 0.244 114 Q C 0.421 176.413 176.000 -0.015 0.000 0.969 114 Q CA -0.230 55.561 55.803 -0.021 0.000 0.885 114 Q CB 1.683 30.414 28.738 -0.013 0.000 1.241 114 Q HN 0.733 nan 8.270 nan 0.000 0.461 115 G N 1.019 109.818 108.800 -0.002 0.000 2.327 115 G HA2 0.029 3.989 3.960 -0.000 0.000 0.291 115 G HA3 0.029 3.989 3.960 -0.000 0.000 0.291 115 G C -1.879 173.039 174.900 0.029 0.000 1.290 115 G CA -0.718 44.389 45.100 0.011 0.000 0.857 115 G HN 0.476 nan 8.290 nan 0.000 0.520 116 D N 0.522 120.950 120.400 0.047 0.000 2.454 116 D HA 0.520 5.160 4.640 -0.000 0.000 0.225 116 D C -1.325 175.045 176.300 0.117 0.000 1.081 116 D CA -2.106 51.938 54.000 0.072 0.000 0.864 116 D CB 2.107 42.944 40.800 0.061 0.000 1.040 116 D HN -0.040 nan 8.370 nan 0.000 0.517 117 P HA -0.071 nan 4.420 nan 0.000 0.217 117 P C 1.162 178.653 177.300 0.320 0.000 1.151 117 P CA 0.698 63.962 63.100 0.273 0.000 0.828 117 P CB 0.589 32.470 31.700 0.303 0.000 0.788 118 E N -0.074 120.255 120.200 0.216 0.000 2.106 118 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 118 E C 2.033 178.666 176.600 0.056 0.000 0.984 118 E CA 1.013 57.442 56.400 0.048 0.000 0.806 118 E CB -0.128 29.627 29.700 0.092 0.000 0.750 118 E HN 0.235 nan 8.360 nan 0.000 0.458 119 K N 0.352 120.802 120.400 0.083 0.000 2.057 119 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 119 K C 2.090 178.724 176.600 0.057 0.000 1.050 119 K CA 0.651 56.972 56.287 0.056 0.000 0.935 119 K CB 0.090 32.620 32.500 0.050 0.000 0.715 119 K HN -0.035 nan 8.250 nan 0.000 0.439 120 L N 0.424 121.721 121.223 0.123 0.000 2.056 120 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 120 L C 2.118 179.028 176.870 0.066 0.000 1.078 120 L CA 1.441 56.370 54.840 0.148 0.000 0.749 120 L CB -0.919 41.307 42.059 0.279 0.000 0.901 120 L HN 0.175 nan 8.230 nan 0.000 0.433 121 F N 0.785 120.675 119.950 -0.100 0.000 2.065 121 F HA -0.304 4.223 4.527 -0.000 0.000 0.298 121 F C 2.647 178.248 175.800 -0.332 0.000 1.112 121 F CA 2.164 59.888 58.000 -0.460 0.000 1.212 121 F CB -0.196 38.342 39.000 -0.769 0.000 0.975 121 F HN 0.015 nan 8.300 nan 0.000 0.476 122 K N 0.010 120.321 120.400 -0.149 0.000 2.057 122 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 122 K C 1.958 178.444 176.600 -0.190 0.000 1.050 122 K CA 1.900 58.081 56.287 -0.177 0.000 0.935 122 K CB -0.184 32.297 32.500 -0.033 0.000 0.715 122 K HN 0.409 nan 8.250 nan 0.000 0.439 123 E N -0.238 119.886 120.200 -0.128 0.000 2.250 123 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 123 E C 1.565 178.091 176.600 -0.123 0.000 0.986 123 E CA 0.457 56.798 56.400 -0.098 0.000 0.849 123 E CB 0.309 29.980 29.700 -0.048 0.000 0.797 123 E HN 0.144 nan 8.360 nan 0.000 0.482 124 L N -0.344 120.784 121.223 -0.157 0.000 2.588 124 L HA 0.188 4.528 4.340 -0.000 0.000 0.194 124 L C 1.769 178.489 176.870 -0.250 0.000 1.070 124 L CA 0.630 55.377 54.840 -0.155 0.000 0.852 124 L CB -0.250 41.757 42.059 -0.086 0.000 1.199 124 L HN 0.048 nan 8.230 nan 0.000 0.486 125 L N -0.643 120.341 121.223 -0.398 0.000 1.994 125 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 125 L C 2.360 178.925 176.870 -0.508 0.000 1.071 125 L CA 1.764 56.294 54.840 -0.517 0.000 0.745 125 L CB -0.292 41.279 42.059 -0.814 0.000 0.892 125 L HN 0.285 nan 8.230 nan 0.000 0.431 126 L N -0.392 120.424 121.223 -0.680 0.000 2.012 126 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 126 L C -0.252 176.450 176.870 -0.281 0.000 1.073 126 L CA 1.498 56.035 54.840 -0.505 0.000 0.748 126 L CB -1.990 39.781 42.059 -0.480 0.000 0.891 126 L HN 0.289 nan 8.230 nan 0.000 0.431 127 P HA -0.144 nan 4.420 nan 0.000 0.217 127 P C 1.431 178.664 177.300 -0.111 0.000 1.150 127 P CA 1.687 64.706 63.100 -0.134 0.000 0.832 127 P CB -0.016 31.619 31.700 -0.108 0.000 0.787 128 A N 0.832 123.588 122.820 -0.108 0.000 1.902 128 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 128 A C 2.261 179.871 177.584 0.044 0.000 1.181 128 A CA 2.184 54.224 52.037 0.004 0.000 0.623 128 A CB -1.010 17.982 19.000 -0.013 0.000 0.818 128 A HN 0.184 nan 8.150 nan 0.000 0.443 129 R N 0.377 120.801 120.500 -0.125 0.000 2.153 129 R HA 0.038 4.378 4.340 -0.000 0.000 0.218 129 R C 1.710 177.582 176.300 -0.712 0.000 1.072 129 R CA 1.650 57.383 56.100 -0.612 0.000 0.990 129 R CB -0.809 28.906 30.300 -0.976 0.000 0.889 129 R HN 0.609 nan 8.270 nan 0.000 0.452 130 E N 0.991 120.992 120.200 -0.332 0.000 2.085 130 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 130 E C 1.690 178.206 176.600 -0.140 0.000 0.994 130 E CA 1.485 57.830 56.400 -0.092 0.000 0.801 130 E CB 0.039 29.760 29.700 0.036 0.000 0.743 130 E HN 0.468 nan 8.360 nan 0.000 0.453 131 K N -0.204 120.098 120.400 -0.162 0.000 1.984 131 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 131 K C 2.049 178.454 176.600 -0.325 0.000 1.046 131 K CA 1.439 57.584 56.287 -0.237 0.000 0.934 131 K CB -0.424 32.034 32.500 -0.071 0.000 0.717 131 K HN 0.167 nan 8.250 nan 0.000 0.438 132 F N 0.332 120.128 119.950 -0.258 0.000 2.095 132 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 132 F C 1.693 177.444 175.800 -0.082 0.000 1.104 132 F CA 1.291 59.208 58.000 -0.139 0.000 1.232 132 F CB -0.095 38.668 39.000 -0.396 0.000 0.987 132 F HN 0.034 nan 8.300 nan 0.000 0.475 133 F N 1.154 120.663 119.950 -0.735 0.000 2.234 133 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 133 F C 2.626 178.076 175.800 -0.582 0.000 1.087 133 F CA 0.763 58.205 58.000 -0.930 0.000 1.340 133 F CB -1.802 36.258 39.000 -1.567 0.000 1.031 133 F HN 0.070 nan 8.300 nan 0.000 0.500 134 G N -0.359 108.304 108.800 -0.229 0.000 2.459 134 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.217 134 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.217 134 G C 1.813 176.671 174.900 -0.070 0.000 1.183 134 G CA 0.722 45.773 45.100 -0.081 0.000 0.776 134 G HN 0.340 nan 8.290 nan 0.000 0.552 135 F N 0.249 120.201 119.950 0.004 0.000 2.102 135 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 135 F C 3.019 178.848 175.800 0.049 0.000 1.105 135 F CA 0.688 58.723 58.000 0.058 0.000 1.239 135 F CB -0.191 38.855 39.000 0.076 0.000 0.991 135 F HN -0.001 nan 8.300 nan 0.000 0.474 136 M N 0.475 120.040 119.600 -0.058 0.000 2.149 136 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 136 M C 1.939 178.224 176.300 -0.025 0.000 1.064 136 M CA 1.610 56.799 55.300 -0.186 0.000 1.102 136 M CB -1.159 31.099 32.600 -0.570 0.000 1.369 136 M HN 0.131 nan 8.290 nan 0.000 0.408 137 K N 0.167 120.567 120.400 0.001 0.000 2.103 137 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 137 K C 2.112 178.767 176.600 0.091 0.000 1.048 137 K CA 1.160 57.483 56.287 0.060 0.000 0.930 137 K CB -0.048 32.522 32.500 0.117 0.000 0.716 137 K HN 0.328 nan 8.250 nan 0.000 0.444 138 K N -0.215 120.272 120.400 0.144 0.000 2.057 138 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 138 K C 1.988 178.595 176.600 0.012 0.000 1.049 138 K CA 1.452 57.793 56.287 0.090 0.000 0.931 138 K CB -0.127 32.459 32.500 0.144 0.000 0.714 138 K HN 0.039 nan 8.250 nan 0.000 0.440 139 F N 0.715 120.670 119.950 0.008 0.000 2.163 139 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 139 F C 2.048 177.844 175.800 -0.006 0.000 1.094 139 F CA 0.638 58.636 58.000 -0.003 0.000 1.290 139 F CB -0.308 38.677 39.000 -0.024 0.000 1.017 139 F HN -0.063 nan 8.300 nan 0.000 0.483 140 L N 0.365 121.674 121.223 0.143 0.000 2.042 140 L HA -0.215 4.124 4.340 -0.000 0.000 0.210 140 L C 2.211 179.106 176.870 0.043 0.000 1.076 140 L CA 1.727 56.609 54.840 0.069 0.000 0.749 140 L CB -1.249 40.824 42.059 0.023 0.000 0.893 140 L HN 0.199 nan 8.230 nan 0.000 0.432 141 E N -0.983 119.234 120.200 0.029 0.000 2.153 141 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 141 E C 2.156 178.753 176.600 -0.006 0.000 0.988 141 E CA 1.065 57.470 56.400 0.008 0.000 0.811 141 E CB -0.012 29.692 29.700 0.005 0.000 0.746 141 E HN 0.380 nan 8.360 nan 0.000 0.466 142 K N 0.668 121.053 120.400 -0.025 0.000 2.076 142 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 142 K C 2.310 178.913 176.600 0.004 0.000 1.051 142 K CA 1.394 57.657 56.287 -0.041 0.000 0.949 142 K CB 0.029 32.453 32.500 -0.126 0.000 0.726 142 K HN 0.083 nan 8.250 nan 0.000 0.443 143 S N 0.481 116.205 115.700 0.041 0.000 2.387 143 S HA -0.094 4.376 4.470 -0.000 0.000 0.226 143 S C 0.732 175.365 174.600 0.054 0.000 1.026 143 S CA 1.124 59.366 58.200 0.071 0.000 0.972 143 S CB -0.237 63.035 63.200 0.121 0.000 0.814 143 S HN 0.378 nan 8.310 nan 0.000 0.477 144 K N -0.026 120.395 120.400 0.036 0.000 3.104 144 K HA -0.153 4.167 4.320 -0.000 0.000 0.285 144 K C 0.615 177.226 176.600 0.018 0.000 1.136 144 K CA 0.854 57.153 56.287 0.020 0.000 0.842 144 K CB -1.947 30.561 32.500 0.014 0.000 1.217 144 K HN 0.473 nan 8.250 nan 0.000 0.467 145 S N -1.438 114.282 115.700 0.034 0.000 2.540 145 S HA 0.246 4.716 4.470 -0.000 0.000 0.222 145 S C 1.380 175.918 174.600 -0.103 0.000 1.008 145 S CA 0.373 58.591 58.200 0.030 0.000 0.939 145 S CB 1.255 64.544 63.200 0.148 0.000 0.865 145 S HN 0.708 nan 8.310 nan 0.000 0.499 146 G N 0.657 109.390 108.800 -0.112 0.000 2.241 146 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 146 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 146 G C -0.059 174.688 174.900 -0.255 0.000 0.998 146 G CA -0.043 44.917 45.100 -0.233 0.000 0.621 146 G HN 0.524 nan 8.290 nan 0.000 0.519 147 Y N -0.268 120.095 120.300 0.105 0.000 2.453 147 Y HA 0.656 5.206 4.550 -0.000 0.000 0.326 147 Y C 1.859 177.832 175.900 0.121 0.000 1.186 147 Y CA -0.897 57.289 58.100 0.142 0.000 1.200 147 Y CB 1.053 39.565 38.460 0.087 0.000 1.247 147 Y HN -0.042 nan 8.280 nan 0.000 0.482 148 L N 0.703 122.100 121.223 0.289 0.000 2.017 148 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 148 L C -0.213 176.774 176.870 0.195 0.000 1.073 148 L CA 0.973 55.891 54.840 0.130 0.000 0.745 148 L CB -0.186 41.859 42.059 -0.024 0.000 0.894 148 L HN 0.330 nan 8.230 nan 0.000 0.432 149 V N -0.661 119.353 119.914 0.166 0.000 2.577 149 V HA 0.717 4.837 4.120 -0.000 0.000 0.303 149 V C 0.322 176.495 176.094 0.132 0.000 1.042 149 V CA -0.379 62.020 62.300 0.164 0.000 0.872 149 V CB 0.889 32.775 31.823 0.105 0.000 0.998 149 V HN 0.503 nan 8.190 nan 0.000 0.423 150 G N 4.713 113.592 108.800 0.132 0.000 2.645 150 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.239 150 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.239 150 G C 0.053 175.039 174.900 0.144 0.000 1.331 150 G CA 0.395 45.559 45.100 0.107 0.000 0.890 150 G HN 1.139 nan 8.290 nan 0.000 0.572 151 D N -0.762 119.707 120.400 0.116 0.000 2.431 151 D HA 0.382 5.022 4.640 -0.000 0.000 0.213 151 D C 0.957 177.366 176.300 0.182 0.000 1.130 151 D CA 1.019 55.126 54.000 0.178 0.000 0.834 151 D CB -0.070 40.802 40.800 0.119 0.000 0.985 151 D HN 1.227 nan 8.370 nan 0.000 0.504 152 S N -0.960 114.711 115.700 -0.048 0.000 2.618 152 S HA 0.620 5.090 4.470 -0.000 0.000 0.277 152 S C -0.152 173.967 174.600 -0.800 0.000 1.138 152 S CA -0.814 57.162 58.200 -0.372 0.000 0.844 152 S CB 1.575 64.694 63.200 -0.134 0.000 1.127 152 S HN 0.090 nan 8.310 nan 0.000 0.474 153 V N 1.128 120.453 119.914 -0.983 0.000 2.872 153 V HA 0.570 4.690 4.120 -0.000 0.000 0.307 153 V C 0.804 176.791 176.094 -0.179 0.000 1.072 153 V CA 0.140 62.030 62.300 -0.684 0.000 1.148 153 V CB -0.166 31.456 31.823 -0.336 0.000 0.954 153 V HN 1.205 nan 8.190 nan 0.000 0.490 154 T N 0.474 114.960 114.554 -0.114 0.000 2.887 154 T HA 0.505 4.855 4.350 -0.000 0.000 0.292 154 T C 0.491 175.171 174.700 -0.033 0.000 1.087 154 T CA -0.033 62.059 62.100 -0.014 0.000 1.009 154 T CB 1.459 70.267 68.868 -0.100 0.000 1.203 154 T HN 0.794 nan 8.240 nan 0.000 0.518 155 Y N 0.465 120.768 120.300 0.004 0.000 2.333 155 Y HA 0.206 4.756 4.550 -0.000 0.000 0.290 155 Y C 2.441 178.317 175.900 -0.039 0.000 1.144 155 Y CA 0.861 58.933 58.100 -0.048 0.000 1.228 155 Y CB -1.256 37.173 38.460 -0.050 0.000 0.985 155 Y HN 0.718 nan 8.280 nan 0.000 0.542 156 A N 1.315 123.777 122.820 -0.597 0.000 1.908 156 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 156 A C 1.971 179.469 177.584 -0.144 0.000 1.181 156 A CA 2.005 53.821 52.037 -0.369 0.000 0.627 156 A CB -0.886 17.883 19.000 -0.385 0.000 0.818 156 A HN 0.600 nan 8.150 nan 0.000 0.445 157 D N 0.118 120.497 120.400 -0.036 0.000 2.117 157 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 157 D C 2.026 178.400 176.300 0.122 0.000 0.987 157 D CA 1.291 55.398 54.000 0.178 0.000 0.829 157 D CB -0.333 40.603 40.800 0.228 0.000 0.961 157 D HN 0.468 nan 8.370 nan 0.000 0.460 158 L N 0.694 121.923 121.223 0.010 0.000 2.012 158 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 158 L C 2.899 179.759 176.870 -0.017 0.000 1.073 158 L CA 0.965 55.799 54.840 -0.011 0.000 0.748 158 L CB -0.652 41.374 42.059 -0.054 0.000 0.891 158 L HN 0.134 nan 8.230 nan 0.000 0.431 159 C N -0.425 118.815 119.300 -0.101 0.000 2.413 159 C HA -0.200 4.260 4.460 -0.000 0.000 0.277 159 C C 2.755 177.574 174.990 -0.286 0.000 1.228 159 C CA 0.786 59.625 59.018 -0.298 0.000 1.731 159 C CB -0.814 26.568 27.740 -0.595 0.000 2.042 159 C HN 0.476 nan 8.230 nan 0.000 0.468 160 L N 1.580 122.707 121.223 -0.160 0.000 2.027 160 L HA 0.052 4.392 4.340 -0.000 0.000 0.206 160 L C 2.578 179.599 176.870 0.252 0.000 1.074 160 L CA 2.275 57.156 54.840 0.069 0.000 0.745 160 L CB -0.963 41.089 42.059 -0.012 0.000 0.898 160 L HN 0.255 nan 8.230 nan 0.000 0.433 161 A N -0.729 122.248 122.820 0.260 0.000 1.902 161 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 161 A C 2.246 179.952 177.584 0.204 0.000 1.181 161 A CA 1.737 53.914 52.037 0.233 0.000 0.623 161 A CB -0.684 18.372 19.000 0.094 0.000 0.818 161 A HN 0.548 nan 8.150 nan 0.000 0.443 162 E N -0.410 119.898 120.200 0.179 0.000 2.072 162 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 162 E C 1.922 178.672 176.600 0.251 0.000 0.985 162 E CA 1.676 58.187 56.400 0.184 0.000 0.801 162 E CB -0.595 29.198 29.700 0.156 0.000 0.750 162 E HN 0.753 nan 8.360 nan 0.000 0.452 163 H N -0.244 118.987 119.070 0.268 0.000 2.293 163 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 163 H C 1.904 177.440 175.328 0.347 0.000 1.082 163 H CA 2.590 58.866 56.048 0.381 0.000 1.308 163 H CB -0.232 29.899 29.762 0.615 0.000 1.375 163 H HN 0.413 nan 8.280 nan 0.000 0.495 164 T N -0.921 113.785 114.554 0.253 0.000 2.770 164 T HA -0.144 4.206 4.350 -0.000 0.000 0.263 164 T C 2.473 177.223 174.700 0.084 0.000 1.039 164 T CA 1.872 64.055 62.100 0.138 0.000 1.142 164 T CB -0.835 68.200 68.868 0.278 0.000 0.868 164 T HN 0.448 nan 8.240 nan 0.000 0.435 165 S N 1.751 117.582 115.700 0.219 0.000 2.382 165 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 165 S C 2.420 177.088 174.600 0.113 0.000 1.027 165 S CA 1.117 59.442 58.200 0.207 0.000 0.991 165 S CB -1.525 61.784 63.200 0.181 0.000 0.823 165 S HN 0.699 nan 8.310 nan 0.000 0.469 166 G N 2.321 111.175 108.800 0.090 0.000 2.421 166 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.216 166 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.216 166 G C 1.402 176.336 174.900 0.057 0.000 1.171 166 G CA 1.023 46.170 45.100 0.078 0.000 0.775 166 G HN 0.480 nan 8.290 nan 0.000 0.543 167 I N 1.905 122.480 120.570 0.008 0.000 2.252 167 I HA -0.075 4.094 4.170 -0.000 0.000 0.245 167 I C 3.201 179.358 176.117 0.068 0.000 1.102 167 I CA 1.135 62.483 61.300 0.079 0.000 1.385 167 I CB -1.353 36.682 38.000 0.058 0.000 1.064 167 I HN 0.254 nan 8.210 nan 0.000 0.414 168 A N 0.852 123.683 122.820 0.018 0.000 2.067 168 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 168 A C 2.540 180.155 177.584 0.051 0.000 1.158 168 A CA 1.384 53.447 52.037 0.043 0.000 0.661 168 A CB -0.568 18.483 19.000 0.086 0.000 0.801 168 A HN 0.402 nan 8.150 nan 0.000 0.452 169 A N -0.209 122.628 122.820 0.028 0.000 1.986 169 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 169 A C 2.115 179.643 177.584 -0.092 0.000 1.171 169 A CA 2.069 54.099 52.037 -0.012 0.000 0.640 169 A CB -0.264 18.729 19.000 -0.012 0.000 0.811 169 A HN 0.553 nan 8.150 nan 0.000 0.451 170 K N -2.601 117.690 120.400 -0.181 0.000 2.329 170 K HA 0.222 4.542 4.320 -0.000 0.000 0.198 170 K C -0.736 175.486 176.600 -0.630 0.000 1.085 170 K CA 0.093 56.111 56.287 -0.449 0.000 0.961 170 K CB 0.401 32.547 32.500 -0.591 0.000 0.971 170 K HN 0.362 nan 8.250 nan 0.000 0.502 171 F N 2.360 122.217 119.950 -0.156 0.000 2.550 171 F HA 0.317 4.843 4.527 -0.000 0.000 0.348 171 F C -1.904 173.810 175.800 -0.143 0.000 1.219 171 F CA -2.022 55.774 58.000 -0.341 0.000 1.203 171 F CB 1.727 40.143 39.000 -0.973 0.000 1.436 171 F HN -0.010 nan 8.300 nan 0.000 0.541 172 P HA -0.219 nan 4.420 nan 0.000 0.220 172 P C 1.525 178.968 177.300 0.238 0.000 1.144 172 P CA 1.397 64.604 63.100 0.178 0.000 0.800 172 P CB 0.037 31.835 31.700 0.164 0.000 0.772 173 S N -0.843 115.001 115.700 0.240 0.000 2.547 173 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 173 S C 1.938 176.761 174.600 0.371 0.000 0.980 173 S CA 0.134 58.513 58.200 0.298 0.000 0.941 173 S CB -1.551 61.821 63.200 0.286 0.000 0.763 173 S HN 0.120 nan 8.310 nan 0.000 0.532 174 I N 0.223 121.018 120.570 0.375 0.000 2.335 174 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 174 I C 1.599 177.903 176.117 0.311 0.000 1.129 174 I CA 1.504 62.962 61.300 0.263 0.000 1.402 174 I CB -0.104 37.989 38.000 0.156 0.000 1.069 174 I HN 0.342 nan 8.210 nan 0.000 0.424 175 Y N 0.648 121.193 120.300 0.407 0.000 2.583 175 Y HA -0.039 4.511 4.550 -0.000 0.000 0.293 175 Y C 0.448 176.559 175.900 0.352 0.000 1.157 175 Y CA -0.729 57.609 58.100 0.396 0.000 1.315 175 Y CB -0.236 38.377 38.460 0.254 0.000 1.021 175 Y HN 0.127 nan 8.280 nan 0.000 0.536 176 D N 0.319 120.967 120.400 0.413 0.000 2.531 176 D HA 0.114 4.754 4.640 -0.000 0.000 0.239 176 D C 1.272 177.679 176.300 0.178 0.000 1.144 176 D CA 1.603 55.754 54.000 0.251 0.000 0.869 176 D CB 0.701 41.613 40.800 0.186 0.000 1.160 176 D HN 0.475 nan 8.370 nan 0.000 0.484 177 G N 1.836 110.631 108.800 -0.009 0.000 2.179 177 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 177 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 177 G C 0.393 174.896 174.900 -0.661 0.000 0.977 177 G CA -0.172 44.720 45.100 -0.347 0.000 0.641 177 G HN 0.447 nan 8.290 nan 0.000 0.533 178 F N 0.612 120.661 119.950 0.165 0.000 2.566 178 F HA 0.337 4.863 4.527 -0.000 0.000 0.352 178 F C -1.035 174.828 175.800 0.106 0.000 1.534 178 F CA -1.098 57.000 58.000 0.164 0.000 1.097 178 F CB 1.500 40.689 39.000 0.315 0.000 1.488 178 F HN -0.051 nan 8.300 nan 0.000 0.562 179 P HA -0.163 nan 4.420 nan 0.000 0.218 179 P C 0.869 178.171 177.300 0.004 0.000 1.149 179 P CA 1.493 64.618 63.100 0.041 0.000 0.817 179 P CB 0.395 32.098 31.700 0.006 0.000 0.785 180 E N -0.282 119.944 120.200 0.043 0.000 2.153 180 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 180 E C 2.057 178.652 176.600 -0.008 0.000 0.988 180 E CA 0.870 57.278 56.400 0.014 0.000 0.811 180 E CB -0.600 29.120 29.700 0.034 0.000 0.746 180 E HN 0.224 nan 8.360 nan 0.000 0.466 181 I N 0.897 121.464 120.570 -0.006 0.000 2.500 181 I HA -0.149 4.021 4.170 -0.000 0.000 0.252 181 I C 2.202 178.301 176.117 -0.031 0.000 1.142 181 I CA 1.123 62.361 61.300 -0.103 0.000 1.451 181 I CB -0.795 36.942 38.000 -0.438 0.000 1.093 181 I HN 0.093 nan 8.210 nan 0.000 0.430 182 K N 1.466 121.719 120.400 -0.245 0.000 2.057 182 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 182 K C 2.238 178.659 176.600 -0.297 0.000 1.050 182 K CA 1.467 57.323 56.287 -0.718 0.000 0.935 182 K CB 0.043 31.909 32.500 -1.058 0.000 0.715 182 K HN 0.205 nan 8.250 nan 0.000 0.439 183 A N 0.584 123.301 122.820 -0.171 0.000 1.908 183 A HA -0.248 4.071 4.320 -0.000 0.000 0.218 183 A C 1.939 179.471 177.584 -0.086 0.000 1.181 183 A CA 2.063 54.032 52.037 -0.112 0.000 0.627 183 A CB -1.001 17.951 19.000 -0.079 0.000 0.818 183 A HN 0.658 nan 8.150 nan 0.000 0.445 184 H N 0.015 119.007 119.070 -0.130 0.000 2.290 184 H HA -0.057 4.499 4.556 -0.000 0.000 0.298 184 H C 2.164 177.452 175.328 -0.067 0.000 1.087 184 H CA 2.407 58.389 56.048 -0.110 0.000 1.291 184 H CB -0.319 29.382 29.762 -0.102 0.000 1.369 184 H HN 0.385 nan 8.280 nan 0.000 0.492 185 A N 0.516 123.333 122.820 -0.006 0.000 1.908 185 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 185 A C 2.276 179.812 177.584 -0.080 0.000 1.181 185 A CA 1.993 54.025 52.037 -0.009 0.000 0.627 185 A CB -0.591 18.500 19.000 0.151 0.000 0.818 185 A HN 0.713 nan 8.150 nan 0.000 0.445 186 E N -0.645 119.496 120.200 -0.098 0.000 2.106 186 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 186 E C 2.113 178.654 176.600 -0.098 0.000 0.984 186 E CA 1.291 57.640 56.400 -0.084 0.000 0.806 186 E CB -0.094 29.551 29.700 -0.092 0.000 0.750 186 E HN 0.662 nan 8.360 nan 0.000 0.458 187 K N 0.774 121.084 120.400 -0.150 0.000 2.026 187 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 187 K C 2.077 178.602 176.600 -0.124 0.000 1.048 187 K CA 1.223 57.410 56.287 -0.167 0.000 0.929 187 K CB -0.000 32.337 32.500 -0.272 0.000 0.713 187 K HN -0.028 nan 8.250 nan 0.000 0.439 188 V N 1.458 121.264 119.914 -0.179 0.000 2.295 188 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 188 V C 2.200 178.276 176.094 -0.030 0.000 1.049 188 V CA 1.916 64.171 62.300 -0.076 0.000 1.024 188 V CB -0.497 31.226 31.823 -0.167 0.000 0.648 188 V HN 0.339 nan 8.190 nan 0.000 0.447 189 R N -0.402 120.076 120.500 -0.036 0.000 2.307 189 R HA 0.027 4.367 4.340 -0.000 0.000 0.199 189 R C 2.284 178.586 176.300 0.003 0.000 1.000 189 R CA 0.773 56.872 56.100 -0.000 0.000 1.023 189 R CB -0.189 30.118 30.300 0.011 0.000 0.908 189 R HN 0.368 nan 8.270 nan 0.000 0.473 190 S N 0.629 116.323 115.700 -0.009 0.000 2.470 190 S HA 0.133 4.603 4.470 -0.000 0.000 0.225 190 S C 0.713 175.321 174.600 0.012 0.000 1.006 190 S CA 0.001 58.200 58.200 -0.002 0.000 0.934 190 S CB 0.097 63.288 63.200 -0.015 0.000 0.778 190 S HN 0.153 nan 8.310 nan 0.000 0.517 191 I N 3.211 123.793 120.570 0.020 0.000 2.828 191 I HA -0.026 4.144 4.170 -0.000 0.000 0.292 191 I C -1.471 174.659 176.117 0.022 0.000 1.206 191 I CA -1.174 60.143 61.300 0.028 0.000 1.420 191 I CB 0.408 38.421 38.000 0.022 0.000 1.368 191 I HN 0.058 nan 8.210 nan 0.000 0.556 192 P HA -0.317 nan 4.420 nan 0.000 0.217 192 P C 1.411 178.729 177.300 0.031 0.000 1.162 192 P CA 1.988 65.103 63.100 0.025 0.000 0.901 192 P CB 0.145 31.860 31.700 0.024 0.000 0.793 193 A N -1.328 121.506 122.820 0.023 0.000 1.972 193 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 193 A C 2.272 179.892 177.584 0.059 0.000 1.169 193 A CA 1.328 53.382 52.037 0.027 0.000 0.635 193 A CB -1.531 17.465 19.000 -0.006 0.000 0.810 193 A HN 0.167 nan 8.150 nan 0.000 0.446 194 L N -1.095 120.154 121.223 0.044 0.000 2.127 194 L HA -0.077 4.263 4.340 -0.000 0.000 0.203 194 L C 2.556 179.498 176.870 0.121 0.000 1.080 194 L CA 1.622 56.515 54.840 0.088 0.000 0.768 194 L CB -0.300 41.776 42.059 0.028 0.000 0.924 194 L HN 0.480 nan 8.230 nan 0.000 0.444 195 K N 0.432 120.872 120.400 0.066 0.000 2.074 195 K HA -0.309 4.011 4.320 -0.000 0.000 0.209 195 K C 2.154 178.784 176.600 0.050 0.000 1.048 195 K CA 2.032 58.346 56.287 0.045 0.000 0.926 195 K CB 0.031 32.546 32.500 0.025 0.000 0.713 195 K HN 0.027 nan 8.250 nan 0.000 0.444 196 K N 0.455 120.900 120.400 0.075 0.000 2.025 196 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 196 K C 1.933 178.605 176.600 0.120 0.000 1.049 196 K CA 1.571 57.905 56.287 0.078 0.000 0.933 196 K CB -0.516 32.034 32.500 0.083 0.000 0.714 196 K HN 0.459 nan 8.250 nan 0.000 0.438 197 W N 1.090 122.385 121.300 -0.009 0.000 2.338 197 W HA -0.222 4.438 4.660 -0.000 0.000 0.304 197 W C 1.456 177.974 176.519 -0.002 0.000 1.212 197 W CA 1.504 58.848 57.345 -0.001 0.000 1.264 197 W CB -0.169 29.292 29.460 0.002 0.000 1.142 197 W HN 0.085 nan 8.180 nan 0.000 0.512 198 I N 1.090 121.611 120.570 -0.081 0.000 2.286 198 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 198 I C 2.266 178.254 176.117 -0.214 0.000 1.115 198 I CA 1.697 62.883 61.300 -0.190 0.000 1.392 198 I CB -0.637 37.340 38.000 -0.039 0.000 1.065 198 I HN -0.037 nan 8.210 nan 0.000 0.418 199 E N -0.089 120.032 120.200 -0.131 0.000 2.153 199 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 199 E C 1.871 178.377 176.600 -0.157 0.000 0.988 199 E CA 1.856 58.189 56.400 -0.112 0.000 0.811 199 E CB 0.019 29.687 29.700 -0.053 0.000 0.746 199 E HN 0.611 nan 8.360 nan 0.000 0.466 200 T N -1.764 112.653 114.554 -0.228 0.000 2.975 200 T HA 0.097 4.447 4.350 -0.000 0.000 0.257 200 T C 0.755 175.213 174.700 -0.402 0.000 1.003 200 T CA -0.605 61.358 62.100 -0.229 0.000 0.932 200 T CB -0.043 68.757 68.868 -0.114 0.000 1.087 200 T HN 0.040 nan 8.240 nan 0.000 0.512 201 R N 1.893 121.947 120.500 -0.742 0.000 2.734 201 R HA 0.400 4.740 4.340 -0.000 0.000 0.266 201 R C -2.684 173.348 176.300 -0.447 0.000 1.044 201 R CA -1.218 54.317 56.100 -0.942 0.000 1.128 201 R CB -1.035 28.410 30.300 -1.424 0.000 1.010 201 R HN 0.014 nan 8.270 nan 0.000 0.461 202 P HA -0.034 nan 4.420 nan 0.000 0.266 202 P C -0.996 176.198 177.300 -0.177 0.000 1.195 202 P CA 0.064 63.053 63.100 -0.185 0.000 0.768 202 P CB 0.539 32.166 31.700 -0.122 0.000 0.838 203 E N 1.534 121.648 120.200 -0.143 0.000 2.194 203 E HA 0.369 4.719 4.350 -0.000 0.000 0.284 203 E C -0.551 175.972 176.600 -0.128 0.000 1.035 203 E CA -0.124 56.200 56.400 -0.125 0.000 0.836 203 E CB 0.126 29.765 29.700 -0.101 0.000 1.070 203 E HN 0.452 nan 8.360 nan 0.000 0.401 204 T N 0.739 115.207 114.554 -0.142 0.000 2.909 204 T HA 0.310 4.659 4.350 -0.000 0.000 0.299 204 T C 0.794 175.398 174.700 -0.161 0.000 1.073 204 T CA -1.001 60.980 62.100 -0.199 0.000 0.999 204 T CB 1.599 70.278 68.868 -0.316 0.000 1.098 204 T HN 0.427 nan 8.240 nan 0.000 0.477 205 K N 0.474 120.789 120.400 -0.141 0.000 2.059 205 K HA -0.050 4.270 4.320 -0.000 0.000 0.212 205 K C 0.330 176.985 176.600 0.092 0.000 1.050 205 K CA 1.679 57.962 56.287 -0.007 0.000 0.927 205 K CB -0.208 32.347 32.500 0.090 0.000 0.714 205 K HN 0.678 nan 8.250 nan 0.000 0.447 206 F N 0.000 119.967 119.950 0.029 0.000 2.286 206 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 206 F CA 0.000 58.044 58.000 0.074 0.000 1.383 206 F CB 0.000 39.050 39.000 0.083 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574