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 2geh_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.273 175.328 -0.091 0.000 0.993 4 H CA 0.000 56.022 56.048 -0.043 0.000 1.023 4 H CB 0.000 29.691 29.762 -0.119 0.000 1.292 5 W N 3.072 124.390 121.300 0.030 0.000 2.209 5 W HA 0.538 5.210 4.660 0.020 0.000 0.344 5 W C -0.471 175.963 176.519 -0.142 0.000 1.285 5 W CA 0.532 57.833 57.345 -0.073 0.000 1.267 5 W CB 0.249 29.478 29.460 -0.385 0.000 1.167 5 W HN 0.840 nan 8.180 nan 0.000 0.574 6 G N 1.849 110.676 108.800 0.045 0.000 2.896 6 G HA2 0.440 4.390 3.960 -0.017 0.000 0.247 6 G HA3 0.440 4.390 3.960 -0.017 0.000 0.247 6 G C -1.624 173.193 174.900 -0.138 0.000 1.187 6 G CA -0.675 44.248 45.100 -0.296 0.000 0.837 6 G HN 0.477 nan 8.290 nan 0.000 0.559 7 Y N 0.502 120.794 120.300 -0.014 0.000 2.626 7 Y HA 0.439 4.971 4.550 -0.030 0.000 0.248 7 Y C 1.485 177.344 175.900 -0.070 0.000 1.147 7 Y CA -0.250 57.859 58.100 0.016 0.000 1.219 7 Y CB 1.026 39.484 38.460 -0.002 0.000 1.279 7 Y HN 0.648 nan 8.280 nan 0.000 0.541 8 G N 0.257 109.067 108.800 0.017 0.000 2.543 8 G HA2 0.170 4.120 3.960 -0.017 0.000 0.290 8 G HA3 0.170 4.120 3.960 -0.017 0.000 0.290 8 G C 0.917 175.786 174.900 -0.051 0.000 1.310 8 G CA -0.293 44.808 45.100 0.001 0.000 1.025 8 G HN 0.123 nan 8.290 nan 0.000 0.502 9 K N -0.959 119.385 120.400 -0.094 0.000 2.097 9 K HA -0.116 4.194 4.320 -0.017 0.000 0.206 9 K C 1.832 178.184 176.600 -0.413 0.000 1.049 9 K CA 1.964 58.102 56.287 -0.249 0.000 0.933 9 K CB -0.446 31.846 32.500 -0.347 0.000 0.717 9 K HN 0.613 nan 8.250 nan 0.000 0.442 10 H N -0.908 118.047 119.070 -0.191 0.000 2.553 10 H HA 0.190 4.735 4.556 -0.019 0.000 0.265 10 H C 0.245 175.108 175.328 -0.773 0.000 0.964 10 H CA 0.808 56.601 56.048 -0.425 0.000 1.156 10 H CB 0.242 29.898 29.762 -0.177 0.000 1.411 10 H HN 0.460 nan 8.280 nan 0.000 0.558 11 N N -0.468 118.017 118.700 -0.358 0.000 2.142 11 N HA 0.098 4.828 4.740 -0.017 0.000 0.233 11 N C 0.577 176.190 175.510 0.173 0.000 1.335 11 N CA 0.228 53.215 53.050 -0.104 0.000 0.837 11 N CB 0.004 38.500 38.487 0.016 0.000 1.238 11 N HN 0.163 nan 8.380 nan 0.000 0.501 12 G N 1.274 110.108 108.800 0.055 0.000 2.535 12 G HA2 0.360 4.310 3.960 -0.017 0.000 0.282 12 G HA3 0.360 4.310 3.960 -0.017 0.000 0.282 12 G C -1.566 173.042 174.900 -0.486 0.000 1.350 12 G CA -1.204 43.893 45.100 -0.004 0.000 1.039 12 G HN -0.097 nan 8.290 nan 0.000 0.509 13 P HA -0.110 nan 4.420 nan 0.000 0.218 13 P C 1.515 178.358 177.300 -0.763 0.000 1.146 13 P CA 1.039 63.114 63.100 -1.709 0.000 0.820 13 P CB 0.237 31.251 31.700 -1.142 0.000 0.778 14 E N -1.728 118.257 120.200 -0.358 0.000 2.347 14 E HA -0.148 4.192 4.350 -0.017 0.000 0.196 14 E C 1.579 178.115 176.600 -0.106 0.000 1.008 14 E CA 0.929 57.216 56.400 -0.187 0.000 0.852 14 E CB -0.535 29.058 29.700 -0.179 0.000 0.783 14 E HN 0.583 nan 8.360 nan 0.000 0.505 15 H N -1.936 117.109 119.070 -0.042 0.000 2.595 15 H HA 0.009 4.556 4.556 -0.014 0.000 0.265 15 H C 1.364 176.793 175.328 0.168 0.000 0.953 15 H CA -0.032 56.060 56.048 0.074 0.000 1.197 15 H CB 0.209 30.035 29.762 0.105 0.000 1.438 15 H HN 0.207 nan 8.280 nan 0.000 0.531 16 W N 1.825 123.217 121.300 0.154 0.000 2.350 16 W HA -0.146 4.507 4.660 -0.013 0.000 0.289 16 W C 2.420 179.010 176.519 0.118 0.000 1.215 16 W CA 1.353 58.787 57.345 0.148 0.000 1.236 16 W CB -1.258 28.243 29.460 0.069 0.000 1.130 16 W HN 0.558 nan 8.180 nan 0.000 0.541 17 H N -0.522 118.711 119.070 0.272 0.000 2.489 17 H HA -0.049 4.498 4.556 -0.016 0.000 0.295 17 H C 1.795 177.176 175.328 0.088 0.000 1.082 17 H CA 1.913 58.054 56.048 0.155 0.000 1.295 17 H CB -0.623 29.182 29.762 0.072 0.000 1.380 17 H HN 0.037 nan 8.280 nan 0.000 0.548 18 K N 0.043 120.099 120.400 -0.573 0.000 2.057 18 K HA -0.103 4.207 4.320 -0.017 0.000 0.206 18 K C 1.242 177.702 176.600 -0.234 0.000 1.050 18 K CA 1.492 57.532 56.287 -0.411 0.000 0.935 18 K CB 0.157 32.433 32.500 -0.372 0.000 0.715 18 K HN 0.423 nan 8.250 nan 0.000 0.439 19 D N -0.782 119.460 120.400 -0.264 0.000 2.301 19 D HA 0.031 4.661 4.640 -0.017 0.000 0.206 19 D C -0.287 175.523 176.300 -0.816 0.000 0.979 19 D CA 0.700 54.361 54.000 -0.564 0.000 0.874 19 D CB 0.466 40.795 40.800 -0.785 0.000 0.968 19 D HN 0.030 nan 8.370 nan 0.000 0.510 20 F N 0.163 120.100 119.950 -0.021 0.000 2.564 20 F HA 0.314 4.829 4.527 -0.019 0.000 0.361 20 F C -1.853 173.970 175.800 0.039 0.000 1.161 20 F CA -2.070 55.919 58.000 -0.018 0.000 1.198 20 F CB 1.844 40.797 39.000 -0.077 0.000 1.424 20 F HN -0.251 nan 8.300 nan 0.000 0.517 21 P HA -0.199 nan 4.420 nan 0.000 0.217 21 P C 2.076 179.458 177.300 0.138 0.000 1.148 21 P CA 1.295 64.474 63.100 0.131 0.000 0.828 21 P CB 0.415 32.158 31.700 0.071 0.000 0.783 22 I N -0.923 119.728 120.570 0.135 0.000 2.657 22 I HA -0.249 3.911 4.170 -0.017 0.000 0.261 22 I C 1.786 177.974 176.117 0.119 0.000 1.212 22 I CA 0.700 62.065 61.300 0.108 0.000 1.453 22 I CB -0.226 37.827 38.000 0.088 0.000 1.092 22 I HN -0.092 nan 8.210 nan 0.000 0.452 23 A N 0.292 123.213 122.820 0.169 0.000 2.084 23 A HA -0.226 4.084 4.320 -0.017 0.000 0.221 23 A C 1.976 179.627 177.584 0.112 0.000 1.161 23 A CA 1.496 53.638 52.037 0.175 0.000 0.653 23 A CB -0.348 18.819 19.000 0.278 0.000 0.802 23 A HN 0.473 nan 8.150 nan 0.000 0.457 24 K N -0.340 120.113 120.400 0.089 0.000 2.514 24 K HA 0.233 4.543 4.320 -0.017 0.000 0.207 24 K C 0.932 177.553 176.600 0.034 0.000 1.035 24 K CA 0.102 56.410 56.287 0.035 0.000 1.113 24 K CB 0.595 33.095 32.500 0.000 0.000 0.846 24 K HN 0.398 nan 8.250 nan 0.000 0.491 25 G N 0.798 109.629 108.800 0.052 0.000 2.516 25 G HA2 -0.021 3.929 3.960 -0.017 0.000 0.276 25 G HA3 -0.021 3.929 3.960 -0.017 0.000 0.276 25 G C 0.554 175.480 174.900 0.044 0.000 1.390 25 G CA -0.260 44.869 45.100 0.049 0.000 1.050 25 G HN 0.064 nan 8.290 nan 0.000 0.519 26 E N -0.590 119.638 120.200 0.048 0.000 2.340 26 E HA 0.001 4.341 4.350 -0.017 0.000 0.194 26 E C 1.478 178.118 176.600 0.068 0.000 0.996 26 E CA 0.348 56.776 56.400 0.047 0.000 0.869 26 E CB 0.307 30.032 29.700 0.042 0.000 0.835 26 E HN 0.643 nan 8.360 nan 0.000 0.493 27 R N 0.780 121.333 120.500 0.088 0.000 2.795 27 R HA 0.286 4.616 4.340 -0.017 0.000 0.320 27 R C -0.059 176.338 176.300 0.161 0.000 1.223 27 R CA -0.404 55.776 56.100 0.134 0.000 1.305 27 R CB 0.355 30.742 30.300 0.144 0.000 1.318 27 R HN -0.219 nan 8.270 nan 0.000 0.636 28 Q N 0.959 120.833 119.800 0.125 0.000 2.354 28 Q HA 0.311 4.641 4.340 -0.017 0.000 0.244 28 Q C -0.402 175.681 176.000 0.138 0.000 0.969 28 Q CA 0.142 56.020 55.803 0.125 0.000 0.885 28 Q CB 1.904 30.691 28.738 0.080 0.000 1.241 28 Q HN 0.331 nan 8.270 nan 0.000 0.461 29 S N 2.053 117.834 115.700 0.135 0.000 2.599 29 S HA 0.646 5.106 4.470 -0.017 0.000 0.294 29 S C -2.342 172.223 174.600 -0.058 0.000 1.094 29 S CA -1.121 57.099 58.200 0.032 0.000 0.931 29 S CB 2.136 65.394 63.200 0.097 0.000 1.093 29 S HN 0.455 nan 8.310 nan 0.000 0.488 30 P HA 0.518 nan 4.420 nan 0.000 0.293 30 P C -1.016 176.042 177.300 -0.403 0.000 1.304 30 P CA -0.435 62.256 63.100 -0.681 0.000 0.767 30 P CB 0.584 31.759 31.700 -0.876 0.000 1.247 31 V N -4.455 115.186 119.914 -0.455 0.000 3.114 31 V HA 0.529 4.639 4.120 -0.017 0.000 0.308 31 V C -0.798 175.185 176.094 -0.186 0.000 1.168 31 V CA -1.107 61.020 62.300 -0.288 0.000 1.015 31 V CB 1.444 33.006 31.823 -0.435 0.000 1.050 31 V HN 0.432 nan 8.190 nan 0.000 0.433 32 D N 1.055 121.364 120.400 -0.152 0.000 2.350 32 D HA 0.421 5.051 4.640 -0.017 0.000 0.249 32 D C -0.445 175.746 176.300 -0.181 0.000 1.119 32 D CA 0.058 53.985 54.000 -0.122 0.000 0.886 32 D CB 0.974 41.712 40.800 -0.104 0.000 1.195 32 D HN 0.650 nan 8.370 nan 0.000 0.437 33 I N 3.183 123.624 120.570 -0.214 0.000 2.306 33 I HA 0.124 4.284 4.170 -0.017 0.000 0.288 33 I C -0.236 175.667 176.117 -0.356 0.000 1.036 33 I CA -0.526 60.548 61.300 -0.376 0.000 1.221 33 I CB 1.087 38.692 38.000 -0.658 0.000 1.385 33 I HN 0.373 nan 8.210 nan 0.000 0.472 34 D N 4.274 124.522 120.400 -0.253 0.000 2.374 34 D HA 0.040 4.670 4.640 -0.017 0.000 0.240 34 D C 1.590 177.781 176.300 -0.181 0.000 1.229 34 D CA -0.045 53.857 54.000 -0.163 0.000 0.895 34 D CB 0.979 41.734 40.800 -0.075 0.000 1.046 34 D HN 0.636 nan 8.370 nan 0.000 0.498 35 T N 0.998 115.412 114.554 -0.233 0.000 2.849 35 T HA -0.233 4.107 4.350 -0.017 0.000 0.270 35 T C 1.341 175.951 174.700 -0.151 0.000 1.066 35 T CA 1.062 63.054 62.100 -0.180 0.000 1.130 35 T CB -0.222 68.538 68.868 -0.179 0.000 0.864 35 T HN 0.493 nan 8.240 nan 0.000 0.481 36 H N 0.302 119.397 119.070 0.042 0.000 2.539 36 H HA 0.256 4.802 4.556 -0.016 0.000 0.267 36 H C 1.410 176.754 175.328 0.027 0.000 0.982 36 H CA 0.924 56.999 56.048 0.044 0.000 1.146 36 H CB 0.213 29.993 29.762 0.029 0.000 1.382 36 H HN 0.476 nan 8.280 nan 0.000 0.577 37 T N -0.551 114.054 114.554 0.085 0.000 2.978 37 T HA 0.258 4.598 4.350 -0.017 0.000 0.248 37 T C 1.160 175.882 174.700 0.035 0.000 1.018 37 T CA 0.130 62.259 62.100 0.048 0.000 1.026 37 T CB 0.430 69.307 68.868 0.014 0.000 1.032 37 T HN 0.302 nan 8.240 nan 0.000 0.485 38 A N 2.064 124.902 122.820 0.031 0.000 2.425 38 A HA 0.516 4.826 4.320 -0.017 0.000 0.249 38 A C 0.156 177.784 177.584 0.073 0.000 1.084 38 A CA -0.050 52.028 52.037 0.068 0.000 0.781 38 A CB 0.203 19.281 19.000 0.131 0.000 1.019 38 A HN 0.286 nan 8.150 nan 0.000 0.490 39 K N 2.005 122.435 120.400 0.050 0.000 2.292 39 K HA 0.348 4.658 4.320 -0.017 0.000 0.257 39 K C -1.092 175.501 176.600 -0.012 0.000 0.940 39 K CA -0.664 55.641 56.287 0.029 0.000 0.811 39 K CB 0.954 33.466 32.500 0.019 0.000 1.120 39 K HN 0.687 nan 8.250 nan 0.000 0.428 40 Y N 3.077 123.302 120.300 -0.126 0.000 2.712 40 Y HA -0.015 4.524 4.550 -0.017 0.000 0.333 40 Y C -0.499 175.335 175.900 -0.111 0.000 1.225 40 Y CA 0.419 58.408 58.100 -0.184 0.000 1.499 40 Y CB 0.542 38.906 38.460 -0.160 0.000 1.288 40 Y HN 0.560 nan 8.280 nan 0.000 0.575 41 D N 8.317 128.170 120.400 -0.911 0.000 2.454 41 D HA 0.317 4.947 4.640 -0.017 0.000 0.247 41 D C -2.298 173.443 176.300 -0.931 0.000 1.129 41 D CA -2.511 51.066 54.000 -0.705 0.000 0.877 41 D CB 1.688 42.300 40.800 -0.313 0.000 1.082 41 D HN 0.332 nan 8.370 nan 0.000 0.537 42 P HA -0.041 nan 4.420 nan 0.000 0.230 42 P C 0.900 178.080 177.300 -0.200 0.000 1.158 42 P CA 0.547 63.365 63.100 -0.469 0.000 0.769 42 P CB 0.137 31.744 31.700 -0.155 0.000 0.807 43 S N -1.283 114.305 115.700 -0.187 0.000 2.743 43 S HA 0.131 4.591 4.470 -0.017 0.000 0.230 43 S C 0.330 174.890 174.600 -0.068 0.000 0.950 43 S CA -0.338 57.806 58.200 -0.093 0.000 0.976 43 S CB -1.291 61.868 63.200 -0.069 0.000 0.779 43 S HN -0.010 nan 8.310 nan 0.000 0.487 44 L N 2.012 123.185 121.223 -0.083 0.000 2.295 44 L HA 0.478 4.809 4.340 -0.017 0.000 0.285 44 L C 0.286 177.166 176.870 0.017 0.000 1.035 44 L CA -0.782 54.051 54.840 -0.012 0.000 0.806 44 L CB 1.331 43.398 42.059 0.013 0.000 1.214 44 L HN 0.077 nan 8.230 nan 0.000 0.426 45 K N 2.907 123.325 120.400 0.030 0.000 2.120 45 K HA 0.351 4.661 4.320 -0.017 0.000 0.245 45 K C -2.306 174.328 176.600 0.057 0.000 1.024 45 K CA -1.606 54.699 56.287 0.030 0.000 0.906 45 K CB -0.014 32.493 32.500 0.012 0.000 1.051 45 K HN 0.265 nan 8.250 nan 0.000 0.491 46 P HA 0.034 nan 4.420 nan 0.000 0.272 46 P C -0.549 176.776 177.300 0.042 0.000 1.230 46 P CA -0.310 62.826 63.100 0.060 0.000 0.788 46 P CB 0.485 32.204 31.700 0.031 0.000 0.949 47 L N 1.350 122.612 121.223 0.065 0.000 2.380 47 L HA 0.212 4.542 4.340 -0.017 0.000 0.273 47 L C 0.317 177.139 176.870 -0.081 0.000 1.138 47 L CA 0.146 54.964 54.840 -0.036 0.000 0.832 47 L CB 0.623 42.650 42.059 -0.054 0.000 1.124 47 L HN 0.349 nan 8.230 nan 0.000 0.454 48 S N 3.452 119.076 115.700 -0.126 0.000 2.594 48 S HA 0.446 4.906 4.470 -0.017 0.000 0.322 48 S C -0.663 173.820 174.600 -0.196 0.000 1.085 48 S CA -0.580 57.542 58.200 -0.129 0.000 1.116 48 S CB 0.812 63.957 63.200 -0.091 0.000 0.979 48 S HN 0.346 nan 8.310 nan 0.000 0.465 49 V N 5.058 124.823 119.914 -0.248 0.000 2.293 49 V HA 0.431 4.541 4.120 -0.017 0.000 0.275 49 V C -0.237 175.642 176.094 -0.357 0.000 1.021 49 V CA -0.619 61.424 62.300 -0.428 0.000 0.815 49 V CB 1.126 32.599 31.823 -0.584 0.000 1.025 49 V HN 0.826 nan 8.190 nan 0.000 0.448 50 S N 5.102 120.688 115.700 -0.191 0.000 2.516 50 S HA 0.508 4.969 4.470 -0.017 0.000 0.268 50 S C -0.350 174.378 174.600 0.214 0.000 1.251 50 S CA -0.412 57.779 58.200 -0.015 0.000 1.153 50 S CB 0.317 63.519 63.200 0.002 0.000 1.009 50 S HN 0.642 nan 8.310 nan 0.000 0.479 51 Y N 1.361 121.650 120.300 -0.018 0.000 2.641 51 Y HA 0.137 4.678 4.550 -0.015 0.000 0.248 51 Y C 1.329 177.232 175.900 0.006 0.000 1.170 51 Y CA -1.596 56.497 58.100 -0.011 0.000 1.201 51 Y CB -0.472 37.977 38.460 -0.018 0.000 1.232 51 Y HN 0.612 nan 8.280 nan 0.000 0.537 52 D N -0.904 119.584 120.400 0.148 0.000 2.144 52 D HA -0.154 4.476 4.640 -0.017 0.000 0.200 52 D C 1.196 177.540 176.300 0.072 0.000 0.978 52 D CA 1.252 55.302 54.000 0.084 0.000 0.833 52 D CB -0.056 40.773 40.800 0.049 0.000 0.961 52 D HN 0.039 nan 8.370 nan 0.000 0.470 53 Q N 0.338 120.184 119.800 0.076 0.000 2.228 53 Q HA 0.330 4.660 4.340 -0.017 0.000 0.211 53 Q C -0.088 175.963 176.000 0.085 0.000 0.890 53 Q CA -0.104 55.739 55.803 0.066 0.000 0.953 53 Q CB 0.629 29.399 28.738 0.053 0.000 1.053 53 Q HN 0.426 nan 8.270 nan 0.000 0.471 54 A N 0.972 123.855 122.820 0.106 0.000 2.498 54 A HA 0.213 4.523 4.320 -0.017 0.000 0.239 54 A C 0.162 177.874 177.584 0.214 0.000 1.068 54 A CA 0.459 52.594 52.037 0.162 0.000 0.766 54 A CB 0.297 19.397 19.000 0.167 0.000 1.003 54 A HN 0.122 nan 8.150 nan 0.000 0.497 55 T N 2.487 117.212 114.554 0.286 0.000 3.150 55 T HA 0.388 4.728 4.350 -0.017 0.000 0.383 55 T C 0.263 175.021 174.700 0.095 0.000 1.313 55 T CA 0.040 62.239 62.100 0.165 0.000 1.235 55 T CB 0.079 69.014 68.868 0.110 0.000 1.088 55 T HN 0.976 nan 8.240 nan 0.000 0.556 56 S N 2.599 118.220 115.700 -0.131 0.000 2.585 56 S HA 0.478 4.938 4.470 -0.017 0.000 0.273 56 S C 0.813 175.261 174.600 -0.252 0.000 1.339 56 S CA -0.615 57.228 58.200 -0.595 0.000 1.028 56 S CB 0.773 63.627 63.200 -0.577 0.000 0.906 56 S HN 0.542 nan 8.310 nan 0.000 0.528 57 L N 0.626 121.704 121.223 -0.242 0.000 2.641 57 L HA 0.516 4.846 4.340 -0.017 0.000 0.207 57 L C 1.147 177.987 176.870 -0.051 0.000 1.049 57 L CA -0.089 54.689 54.840 -0.104 0.000 0.866 57 L CB 0.211 42.226 42.059 -0.073 0.000 1.264 57 L HN 0.710 nan 8.230 nan 0.000 0.483 58 R N -0.070 120.393 120.500 -0.063 0.000 2.663 58 R HA 0.518 4.848 4.340 -0.017 0.000 0.267 58 R C -2.032 174.205 176.300 -0.106 0.000 1.038 58 R CA -0.569 55.514 56.100 -0.028 0.000 0.886 58 R CB 2.708 32.977 30.300 -0.052 0.000 1.249 58 R HN -0.009 nan 8.270 nan 0.000 0.463 59 I N 3.657 124.132 120.570 -0.159 0.000 2.441 59 I HA 0.489 4.649 4.170 -0.017 0.000 0.295 59 I C -1.604 174.400 176.117 -0.187 0.000 0.994 59 I CA -1.022 60.091 61.300 -0.310 0.000 1.144 59 I CB 1.587 39.169 38.000 -0.697 0.000 1.314 59 I HN 0.553 nan 8.210 nan 0.000 0.445 60 L N 8.051 129.198 121.223 -0.127 0.000 2.438 60 L HA 0.494 4.824 4.340 -0.017 0.000 0.270 60 L C -1.101 175.751 176.870 -0.031 0.000 0.972 60 L CA -0.334 54.458 54.840 -0.080 0.000 0.831 60 L CB 1.596 43.611 42.059 -0.072 0.000 1.273 60 L HN 0.585 nan 8.230 nan 0.000 0.405 61 N N 2.903 121.582 118.700 -0.036 0.000 2.401 61 N HA 0.102 4.832 4.740 -0.017 0.000 0.255 61 N C -0.017 175.463 175.510 -0.050 0.000 1.110 61 N CA -0.011 53.035 53.050 -0.006 0.000 0.949 61 N CB 0.687 39.168 38.487 -0.011 0.000 1.110 61 N HN 0.784 nan 8.380 nan 0.000 0.490 62 N N 3.039 121.670 118.700 -0.115 0.000 2.230 62 N HA 0.170 4.900 4.740 -0.017 0.000 0.202 62 N C 1.057 176.468 175.510 -0.166 0.000 1.119 62 N CA 0.299 53.245 53.050 -0.173 0.000 0.851 62 N CB 0.254 38.576 38.487 -0.275 0.000 0.990 62 N HN 0.632 nan 8.380 nan 0.000 0.497 63 G N 0.485 109.242 108.800 -0.072 0.000 2.258 63 G HA2 -0.368 3.583 3.960 -0.017 0.000 0.233 63 G HA3 -0.368 3.583 3.960 -0.017 0.000 0.233 63 G C 0.781 175.785 174.900 0.173 0.000 1.006 63 G CA 0.615 45.732 45.100 0.029 0.000 0.620 63 G HN 0.735 nan 8.290 nan 0.000 0.511 64 H N -1.238 117.922 119.070 0.149 0.000 3.091 64 H HA 0.816 5.376 4.556 0.007 0.000 0.249 64 H C 1.009 176.513 175.328 0.293 0.000 0.985 64 H CA 1.073 57.301 56.048 0.299 0.000 1.177 64 H CB 0.056 29.925 29.762 0.179 0.000 1.456 64 H HN 1.277 nan 8.280 nan 0.000 0.467 65 A N 0.481 123.238 122.820 -0.105 0.000 2.594 65 A HA 0.560 4.870 4.320 -0.017 0.000 0.307 65 A C -1.768 175.825 177.584 0.016 0.000 1.203 65 A CA -0.576 51.444 52.037 -0.028 0.000 0.644 65 A CB 0.452 19.396 19.000 -0.093 0.000 1.349 65 A HN 0.383 nan 8.150 nan 0.000 0.510 66 F N 0.166 120.163 119.950 0.080 0.000 2.482 66 F HA 0.721 5.224 4.527 -0.039 0.000 0.331 66 F C -0.576 175.212 175.800 -0.019 0.000 1.115 66 F CA -0.931 57.044 58.000 -0.040 0.000 0.955 66 F CB 0.941 39.868 39.000 -0.122 0.000 1.136 66 F HN 0.467 nan 8.300 nan 0.000 0.452 67 N N 2.326 121.044 118.700 0.031 0.000 2.421 67 N HA 0.538 5.268 4.740 -0.017 0.000 0.285 67 N C -1.463 173.968 175.510 -0.131 0.000 1.027 67 N CA -0.980 52.046 53.050 -0.039 0.000 0.918 67 N CB 2.414 40.871 38.487 -0.051 0.000 1.152 67 N HN 0.447 nan 8.380 nan 0.000 0.485 68 V N 2.305 122.006 119.914 -0.355 0.000 2.383 68 V HA 0.181 4.291 4.120 -0.017 0.000 0.275 68 V C -0.005 175.867 176.094 -0.370 0.000 1.036 68 V CA -0.371 61.590 62.300 -0.564 0.000 0.889 68 V CB 0.899 32.021 31.823 -1.168 0.000 0.985 68 V HN 0.677 nan 8.190 nan 0.000 0.459 69 E N 3.890 123.917 120.200 -0.288 0.000 2.222 69 E HA 0.661 5.001 4.350 -0.017 0.000 0.272 69 E C -1.416 175.027 176.600 -0.261 0.000 0.982 69 E CA -0.417 55.910 56.400 -0.121 0.000 0.842 69 E CB 1.980 31.627 29.700 -0.089 0.000 1.144 69 E HN 0.489 nan 8.360 nan 0.000 0.397 70 F N 0.440 120.373 119.950 -0.028 0.000 2.577 70 F HA 0.187 4.704 4.527 -0.017 0.000 0.318 70 F C -0.059 175.758 175.800 0.029 0.000 1.065 70 F CA -1.095 56.909 58.000 0.006 0.000 0.929 70 F CB 1.553 40.546 39.000 -0.010 0.000 1.237 70 F HN 0.320 nan 8.300 nan 0.000 0.468 71 D N 1.397 121.918 120.400 0.201 0.000 2.339 71 D HA 0.125 4.755 4.640 -0.017 0.000 0.256 71 D C -0.109 176.303 176.300 0.186 0.000 1.214 71 D CA -0.062 54.031 54.000 0.154 0.000 0.877 71 D CB 0.566 41.429 40.800 0.106 0.000 1.111 71 D HN 0.541 nan 8.370 nan 0.000 0.478 72 D N 1.056 121.583 120.400 0.211 0.000 2.571 72 D HA -0.031 4.599 4.640 -0.017 0.000 0.239 72 D C 0.524 176.996 176.300 0.287 0.000 1.267 72 D CA -0.202 53.949 54.000 0.252 0.000 0.823 72 D CB -0.450 40.608 40.800 0.431 0.000 1.056 72 D HN 0.220 nan 8.370 nan 0.000 0.494 73 S N -1.044 114.778 115.700 0.203 0.000 2.562 73 S HA 0.101 4.561 4.470 -0.017 0.000 0.221 73 S C 0.732 175.409 174.600 0.128 0.000 0.975 73 S CA -0.020 58.290 58.200 0.182 0.000 0.918 73 S CB 0.119 63.396 63.200 0.128 0.000 0.772 73 S HN 0.254 nan 8.310 nan 0.000 0.531 74 Q N 0.032 119.888 119.800 0.094 0.000 2.501 74 Q HA 0.357 4.687 4.340 -0.017 0.000 0.288 74 Q C -1.748 174.263 176.000 0.019 0.000 1.051 74 Q CA -0.912 54.922 55.803 0.052 0.000 0.788 74 Q CB 1.152 29.918 28.738 0.047 0.000 1.469 74 Q HN -0.015 nan 8.270 nan 0.000 0.416 75 D N 1.426 121.824 120.400 -0.004 0.000 2.767 75 D HA 0.056 4.686 4.640 -0.017 0.000 0.231 75 D C 0.173 176.475 176.300 0.004 0.000 1.105 75 D CA 0.513 54.497 54.000 -0.025 0.000 1.024 75 D CB 0.312 41.092 40.800 -0.033 0.000 1.123 75 D HN 0.300 nan 8.370 nan 0.000 0.470 76 K N 0.212 120.623 120.400 0.018 0.000 2.029 76 K HA 0.154 4.464 4.320 -0.017 0.000 0.205 76 K C 0.794 177.422 176.600 0.048 0.000 1.042 76 K CA 0.528 56.839 56.287 0.040 0.000 0.949 76 K CB 0.411 32.949 32.500 0.062 0.000 0.740 76 K HN 0.120 nan 8.250 nan 0.000 0.442 77 A N 1.604 124.435 122.820 0.017 0.000 2.291 77 A HA 0.509 4.819 4.320 -0.017 0.000 0.311 77 A C -0.671 176.967 177.584 0.090 0.000 1.224 77 A CA -0.658 51.394 52.037 0.026 0.000 0.821 77 A CB 0.704 19.523 19.000 -0.302 0.000 1.172 77 A HN 0.065 nan 8.150 nan 0.000 0.494 78 V N 0.661 120.704 119.914 0.215 0.000 2.876 78 V HA 0.857 4.967 4.120 -0.017 0.000 0.312 78 V C -1.119 175.046 176.094 0.118 0.000 1.085 78 V CA -0.992 61.396 62.300 0.146 0.000 0.945 78 V CB 1.620 33.461 31.823 0.030 0.000 1.017 78 V HN 0.788 nan 8.190 nan 0.000 0.428 79 L N 4.109 125.331 121.223 -0.003 0.000 2.322 79 L HA 0.848 5.178 4.340 -0.017 0.000 0.281 79 L C -0.153 176.625 176.870 -0.153 0.000 1.014 79 L CA 0.073 54.778 54.840 -0.225 0.000 0.815 79 L CB 1.341 43.015 42.059 -0.641 0.000 1.247 79 L HN 1.058 nan 8.230 nan 0.000 0.421 80 K N 2.917 123.224 120.400 -0.154 0.000 2.499 80 K HA 0.958 5.268 4.320 -0.017 0.000 0.277 80 K C -0.183 176.342 176.600 -0.124 0.000 1.025 80 K CA -0.675 55.553 56.287 -0.098 0.000 0.900 80 K CB 1.118 33.595 32.500 -0.038 0.000 1.494 80 K HN 0.839 nan 8.250 nan 0.000 0.442 81 G N -0.609 108.142 108.800 -0.082 0.000 2.681 81 G HA2 0.183 4.133 3.960 -0.017 0.000 0.220 81 G HA3 0.183 4.133 3.960 -0.017 0.000 0.220 81 G C 0.554 175.402 174.900 -0.086 0.000 1.353 81 G CA 0.147 45.209 45.100 -0.064 0.000 0.872 81 G HN 1.701 nan 8.290 nan 0.000 0.557 82 G N -0.733 108.051 108.800 -0.026 0.000 2.591 82 G HA2 -0.078 3.872 3.960 -0.017 0.000 0.298 82 G HA3 -0.078 3.872 3.960 -0.017 0.000 0.298 82 G C -0.317 174.590 174.900 0.012 0.000 1.195 82 G CA 1.725 46.843 45.100 0.030 0.000 0.989 82 G HN 1.615 nan 8.290 nan 0.000 0.551 83 P HA 0.266 nan 4.420 nan 0.000 0.255 83 P C 0.649 177.917 177.300 -0.054 0.000 1.248 83 P CA 0.298 63.386 63.100 -0.019 0.000 0.807 83 P CB 0.048 31.742 31.700 -0.009 0.000 1.150 84 L N 0.737 121.897 121.223 -0.105 0.000 2.326 84 L HA 0.332 4.662 4.340 -0.017 0.000 0.278 84 L C 0.391 177.279 176.870 0.030 0.000 1.092 84 L CA -0.364 54.427 54.840 -0.080 0.000 0.810 84 L CB 0.512 42.426 42.059 -0.241 0.000 1.153 84 L HN -0.221 nan 8.230 nan 0.000 0.439 85 D N 2.443 122.908 120.400 0.109 0.000 2.198 85 D HA 0.499 5.129 4.640 -0.017 0.000 0.245 85 D C 0.581 176.942 176.300 0.102 0.000 1.079 85 D CA 0.561 54.607 54.000 0.077 0.000 0.854 85 D CB 2.043 42.870 40.800 0.044 0.000 1.148 85 D HN 0.763 nan 8.370 nan 0.000 0.456 86 G N 2.423 111.243 108.800 0.034 0.000 2.553 86 G HA2 -0.193 3.757 3.960 -0.017 0.000 0.242 86 G HA3 -0.193 3.757 3.960 -0.017 0.000 0.242 86 G C -0.463 174.456 174.900 0.032 0.000 1.277 86 G CA -0.345 44.746 45.100 -0.015 0.000 0.910 86 G HN 0.544 nan 8.290 nan 0.000 0.576 87 T N 0.298 114.821 114.554 -0.053 0.000 2.841 87 T HA 0.644 4.984 4.350 -0.017 0.000 0.283 87 T C -1.413 173.227 174.700 -0.101 0.000 1.000 87 T CA -0.160 61.925 62.100 -0.024 0.000 0.977 87 T CB 1.698 70.514 68.868 -0.087 0.000 0.979 87 T HN 0.564 nan 8.240 nan 0.000 0.446 88 Y N 1.311 121.503 120.300 -0.179 0.000 2.391 88 Y HA 0.497 5.037 4.550 -0.018 0.000 0.341 88 Y C 0.601 176.373 175.900 -0.212 0.000 0.965 88 Y CA -1.136 56.845 58.100 -0.198 0.000 1.067 88 Y CB 1.477 39.859 38.460 -0.129 0.000 1.199 88 Y HN 0.342 nan 8.280 nan 0.000 0.450 89 R N 2.616 122.891 120.500 -0.375 0.000 2.297 89 R HA 0.358 4.688 4.340 -0.017 0.000 0.308 89 R C -0.896 175.272 176.300 -0.221 0.000 1.029 89 R CA -1.150 54.714 56.100 -0.394 0.000 0.929 89 R CB 1.199 31.011 30.300 -0.814 0.000 1.046 89 R HN 0.528 nan 8.270 nan 0.000 0.461 90 L N 4.190 125.331 121.223 -0.136 0.000 2.559 90 L HA -0.004 4.326 4.340 -0.017 0.000 0.274 90 L C 0.592 177.356 176.870 -0.177 0.000 1.205 90 L CA 0.923 55.510 54.840 -0.421 0.000 0.907 90 L CB 0.294 41.932 42.059 -0.702 0.000 1.153 90 L HN 0.800 nan 8.230 nan 0.000 0.490 91 I N 2.550 123.088 120.570 -0.053 0.000 3.718 91 I HA 0.177 4.337 4.170 -0.017 0.000 0.297 91 I C -0.204 175.998 176.117 0.143 0.000 1.220 91 I CA 0.108 61.499 61.300 0.151 0.000 1.381 91 I CB 0.279 38.437 38.000 0.263 0.000 1.238 91 I HN 0.890 nan 8.210 nan 0.000 0.448 92 Q N 0.236 120.083 119.800 0.078 0.000 2.633 92 Q HA 0.412 4.742 4.340 -0.017 0.000 0.289 92 Q C -1.190 174.904 176.000 0.157 0.000 0.940 92 Q CA -0.795 55.099 55.803 0.152 0.000 0.785 92 Q CB 1.380 30.159 28.738 0.068 0.000 1.467 92 Q HN 0.153 nan 8.270 nan 0.000 0.401 93 F N -1.297 118.748 119.950 0.158 0.000 2.603 93 F HA 0.939 5.459 4.527 -0.011 0.000 0.317 93 F C -0.855 174.919 175.800 -0.044 0.000 1.066 93 F CA -0.618 57.370 58.000 -0.021 0.000 0.941 93 F CB 1.969 40.922 39.000 -0.078 0.000 1.291 93 F HN 0.893 nan 8.300 nan 0.000 0.472 94 H N -0.802 118.334 119.070 0.110 0.000 2.967 94 H HA 0.561 5.111 4.556 -0.010 0.000 0.318 94 H C -2.347 172.757 175.328 -0.374 0.000 1.375 94 H CA -1.089 54.858 56.048 -0.168 0.000 1.132 94 H CB 1.450 31.134 29.762 -0.131 0.000 1.848 94 H HN 0.654 nan 8.280 nan 0.000 0.524 95 F N 0.100 120.019 119.950 -0.052 0.000 2.598 95 F HA 0.492 5.005 4.527 -0.024 0.000 0.327 95 F C 0.337 176.173 175.800 0.059 0.000 1.057 95 F CA -0.653 57.426 58.000 0.132 0.000 0.957 95 F CB 1.725 40.981 39.000 0.426 0.000 1.278 95 F HN 0.401 nan 8.300 nan 0.000 0.484 96 H N 0.044 119.430 119.070 0.527 0.000 2.538 96 H HA 0.366 4.915 4.556 -0.011 0.000 0.353 96 H C -1.412 174.232 175.328 0.528 0.000 1.109 96 H CA -0.897 55.359 56.048 0.348 0.000 1.192 96 H CB 2.096 32.027 29.762 0.281 0.000 1.555 96 H HN 0.825 nan 8.280 nan 0.000 0.518 97 W N 1.379 122.929 121.300 0.417 0.000 3.018 97 W HA 0.685 5.324 4.660 -0.034 0.000 0.352 97 W C -0.781 175.934 176.519 0.328 0.000 1.230 97 W CA -1.324 56.210 57.345 0.315 0.000 1.162 97 W CB 0.509 30.156 29.460 0.311 0.000 1.483 97 W HN 0.689 nan 8.180 nan 0.000 0.584 98 G N -0.277 108.789 108.800 0.444 0.000 2.601 98 G HA2 0.430 4.380 3.960 -0.017 0.000 0.317 98 G HA3 0.430 4.380 3.960 -0.017 0.000 0.317 98 G C 0.124 175.250 174.900 0.377 0.000 1.246 98 G CA -0.443 44.880 45.100 0.372 0.000 1.012 98 G HN 0.918 nan 8.290 nan 0.000 0.494 99 S N -1.537 114.339 115.700 0.293 0.000 2.548 99 S HA 0.352 4.812 4.470 -0.017 0.000 0.215 99 S C 0.463 175.165 174.600 0.170 0.000 0.976 99 S CA 0.028 58.365 58.200 0.229 0.000 0.908 99 S CB -0.249 63.067 63.200 0.194 0.000 0.781 99 S HN 0.281 nan 8.310 nan 0.000 0.519 100 L N 0.495 121.814 121.223 0.159 0.000 2.465 100 L HA 0.455 4.786 4.340 -0.017 0.000 0.257 100 L C -0.290 176.630 176.870 0.083 0.000 0.988 100 L CA -0.754 54.148 54.840 0.103 0.000 0.827 100 L CB 1.733 43.845 42.059 0.089 0.000 1.397 100 L HN -0.222 nan 8.230 nan 0.000 0.410 101 D N 1.059 121.487 120.400 0.048 0.000 2.263 101 D HA -0.078 4.552 4.640 -0.017 0.000 0.208 101 D C 1.748 178.047 176.300 -0.001 0.000 0.971 101 D CA 1.364 55.379 54.000 0.026 0.000 0.867 101 D CB 0.092 40.898 40.800 0.009 0.000 0.929 101 D HN 0.791 nan 8.370 nan 0.000 0.492 102 G N -0.130 108.665 108.800 -0.007 0.000 2.848 102 G HA2 -0.057 3.893 3.960 -0.017 0.000 0.208 102 G HA3 -0.057 3.893 3.960 -0.017 0.000 0.208 102 G C 0.487 175.339 174.900 -0.081 0.000 1.152 102 G CA 0.111 45.184 45.100 -0.045 0.000 0.789 102 G HN 0.371 nan 8.290 nan 0.000 0.531 103 Q N -3.438 116.317 119.800 -0.075 0.000 2.575 103 Q HA 0.564 4.894 4.340 -0.017 0.000 0.290 103 Q C 0.072 175.927 176.000 -0.240 0.000 0.963 103 Q CA -0.421 55.249 55.803 -0.222 0.000 0.783 103 Q CB 1.352 30.020 28.738 -0.115 0.000 1.467 103 Q HN 0.442 nan 8.270 nan 0.000 0.402 104 G N 0.551 108.943 108.800 -0.680 0.000 3.110 104 G HA2 -0.174 3.776 3.960 -0.017 0.000 0.205 104 G HA3 -0.174 3.776 3.960 -0.017 0.000 0.205 104 G C 0.062 174.765 174.900 -0.329 0.000 1.019 104 G CA 0.083 44.911 45.100 -0.453 0.000 0.826 104 G HN 1.172 nan 8.290 nan 0.000 0.481 105 S N 0.441 116.013 115.700 -0.212 0.000 2.593 105 S HA 0.593 5.053 4.470 -0.017 0.000 0.269 105 S C 0.843 175.457 174.600 0.023 0.000 1.334 105 S CA 0.652 58.916 58.200 0.107 0.000 1.015 105 S CB 2.138 65.566 63.200 0.381 0.000 0.912 105 S HN 0.377 nan 8.310 nan 0.000 0.541 106 E N 0.753 121.091 120.200 0.229 0.000 2.057 106 E HA 0.037 4.377 4.350 -0.017 0.000 0.191 106 E C -0.087 176.558 176.600 0.076 0.000 0.959 106 E CA 0.413 56.912 56.400 0.165 0.000 0.828 106 E CB -0.225 29.538 29.700 0.105 0.000 0.800 106 E HN 0.778 nan 8.360 nan 0.000 0.460 107 H N 0.666 119.851 119.070 0.190 0.000 2.771 107 H HA 0.090 4.636 4.556 -0.017 0.000 0.364 107 H C 0.070 175.567 175.328 0.281 0.000 1.133 107 H CA 0.606 56.771 56.048 0.194 0.000 1.423 107 H CB 0.752 30.647 29.762 0.220 0.000 1.425 107 H HN 0.060 nan 8.280 nan 0.000 0.606 108 T N -1.153 113.530 114.554 0.215 0.000 2.916 108 T HA 0.614 4.954 4.350 -0.017 0.000 0.292 108 T C -0.818 173.863 174.700 -0.032 0.000 1.055 108 T CA -1.041 61.085 62.100 0.042 0.000 1.009 108 T CB 1.242 70.082 68.868 -0.047 0.000 1.118 108 T HN 0.273 nan 8.240 nan 0.000 0.497 109 V N 2.486 122.323 119.914 -0.127 0.000 2.378 109 V HA 0.327 4.437 4.120 -0.017 0.000 0.288 109 V C -0.432 175.574 176.094 -0.147 0.000 1.016 109 V CA -0.677 61.519 62.300 -0.174 0.000 0.840 109 V CB 0.933 32.689 31.823 -0.113 0.000 0.994 109 V HN 1.117 nan 8.190 nan 0.000 0.431 110 D N 5.091 125.403 120.400 -0.147 0.000 2.692 110 D HA -0.205 4.425 4.640 -0.017 0.000 0.233 110 D C 1.050 177.300 176.300 -0.084 0.000 1.172 110 D CA 0.993 54.940 54.000 -0.089 0.000 0.636 110 D CB -0.512 40.261 40.800 -0.045 0.000 1.028 110 D HN 0.867 nan 8.370 nan 0.000 0.419 111 K N -2.920 117.423 120.400 -0.095 0.000 3.553 111 K HA -0.245 4.065 4.320 -0.017 0.000 0.303 111 K C 0.590 177.118 176.600 -0.120 0.000 1.327 111 K CA 1.067 57.302 56.287 -0.087 0.000 0.983 111 K CB -1.122 31.341 32.500 -0.062 0.000 1.275 111 K HN 0.490 nan 8.250 nan 0.000 0.453 112 K N 2.675 122.976 120.400 -0.166 0.000 2.383 112 K HA 0.099 4.410 4.320 -0.017 0.000 0.286 112 K C -0.392 176.023 176.600 -0.309 0.000 1.051 112 K CA 0.259 56.391 56.287 -0.259 0.000 0.974 112 K CB 0.432 32.724 32.500 -0.346 0.000 0.968 112 K HN 0.018 nan 8.250 nan 0.000 0.475 113 K N 3.751 123.974 120.400 -0.295 0.000 2.201 113 K HA 0.167 4.477 4.320 -0.017 0.000 0.278 113 K C -0.708 175.696 176.600 -0.327 0.000 1.027 113 K CA -0.487 55.637 56.287 -0.271 0.000 0.909 113 K CB 0.780 33.108 32.500 -0.287 0.000 1.062 113 K HN 0.377 nan 8.250 nan 0.000 0.465 114 Y N 0.056 120.229 120.300 -0.211 0.000 2.392 114 Y HA 0.167 4.707 4.550 -0.017 0.000 0.323 114 Y C 1.418 177.286 175.900 -0.053 0.000 1.291 114 Y CA -0.204 57.827 58.100 -0.115 0.000 1.345 114 Y CB 1.047 39.472 38.460 -0.059 0.000 1.320 114 Y HN 0.721 nan 8.280 nan 0.000 0.518 115 A N 0.824 123.753 122.820 0.182 0.000 2.014 115 A HA 0.422 4.732 4.320 -0.017 0.000 0.218 115 A C 0.747 178.445 177.584 0.189 0.000 1.163 115 A CA 1.382 53.489 52.037 0.117 0.000 0.652 115 A CB -0.461 18.589 19.000 0.084 0.000 0.808 115 A HN 0.711 nan 8.150 nan 0.000 0.449 116 A N -1.479 121.502 122.820 0.268 0.000 2.599 116 A HA 0.676 4.986 4.320 -0.017 0.000 0.290 116 A C -1.068 176.762 177.584 0.409 0.000 1.101 116 A CA -0.391 51.866 52.037 0.367 0.000 0.674 116 A CB 0.799 20.027 19.000 0.381 0.000 1.277 116 A HN 0.178 nan 8.150 nan 0.000 0.419 117 E N -0.072 120.391 120.200 0.438 0.000 2.275 117 E HA 0.519 4.859 4.350 -0.017 0.000 0.270 117 E C -1.956 174.768 176.600 0.207 0.000 0.882 117 E CA -0.656 55.934 56.400 0.316 0.000 0.758 117 E CB 1.840 31.717 29.700 0.295 0.000 1.195 117 E HN 0.719 nan 8.360 nan 0.000 0.419 118 L N 4.598 125.873 121.223 0.087 0.000 2.282 118 L HA 0.423 4.753 4.340 -0.017 0.000 0.288 118 L C -1.511 175.292 176.870 -0.112 0.000 1.033 118 L CA -0.098 54.596 54.840 -0.244 0.000 0.807 118 L CB 0.946 42.831 42.059 -0.290 0.000 1.209 118 L HN 0.613 nan 8.230 nan 0.000 0.423 119 H N 5.560 124.473 119.070 -0.262 0.000 2.587 119 H HA 0.494 5.040 4.556 -0.017 0.000 0.325 119 H C -1.065 174.118 175.328 -0.242 0.000 1.012 119 H CA -0.881 55.061 56.048 -0.176 0.000 1.213 119 H CB 1.387 31.077 29.762 -0.120 0.000 1.431 119 H HN 0.493 nan 8.280 nan 0.000 0.492 120 L N 4.515 125.758 121.223 0.033 0.000 2.262 120 L HA 0.260 4.590 4.340 -0.017 0.000 0.288 120 L C -0.431 176.415 176.870 -0.040 0.000 1.035 120 L CA -0.634 54.211 54.840 0.009 0.000 0.820 120 L CB 1.221 43.333 42.059 0.088 0.000 1.204 120 L HN 0.378 nan 8.230 nan 0.000 0.424 121 V N 2.934 122.788 119.914 -0.101 0.000 2.407 121 V HA 0.352 4.462 4.120 -0.017 0.000 0.278 121 V C -0.397 175.621 176.094 -0.126 0.000 1.037 121 V CA -0.590 61.712 62.300 0.003 0.000 0.900 121 V CB 0.740 32.659 31.823 0.159 0.000 0.983 121 V HN 0.634 nan 8.190 nan 0.000 0.459 122 H N 3.490 122.634 119.070 0.124 0.000 2.679 122 H HA 0.638 5.186 4.556 -0.014 0.000 0.367 122 H C -0.650 174.903 175.328 0.375 0.000 1.162 122 H CA -0.721 55.427 56.048 0.167 0.000 1.181 122 H CB 1.535 31.345 29.762 0.079 0.000 1.693 122 H HN 0.777 nan 8.280 nan 0.000 0.538 123 W N 1.038 122.568 121.300 0.383 0.000 2.666 123 W HA 0.416 5.066 4.660 -0.018 0.000 0.334 123 W C -0.629 175.919 176.519 0.048 0.000 1.051 123 W CA -0.952 56.557 57.345 0.273 0.000 1.224 123 W CB 0.848 30.472 29.460 0.274 0.000 1.405 123 W HN 0.448 nan 8.180 nan 0.000 0.513 124 N N 3.438 122.129 118.700 -0.015 0.000 2.429 124 N HA -0.035 4.696 4.740 -0.017 0.000 0.271 124 N C 0.759 176.176 175.510 -0.155 0.000 1.272 124 N CA 0.665 53.360 53.050 -0.593 0.000 0.921 124 N CB 0.737 38.900 38.487 -0.539 0.000 1.128 124 N HN 0.537 nan 8.380 nan 0.000 0.481 128 Y N 1.582 121.927 120.300 0.074 0.000 2.458 128 Y HA 0.356 4.896 4.550 -0.017 0.000 0.256 128 Y C 1.846 177.789 175.900 0.072 0.000 1.159 128 Y CA 0.401 58.535 58.100 0.056 0.000 1.261 128 Y CB 1.027 39.498 38.460 0.019 0.000 1.119 128 Y HN 0.419 nan 8.280 nan 0.000 0.524 129 G N 0.606 109.578 108.800 0.286 0.000 2.708 129 G HA2 -0.357 3.593 3.960 -0.017 0.000 0.229 129 G HA3 -0.357 3.593 3.960 -0.017 0.000 0.229 129 G C 0.057 174.994 174.900 0.061 0.000 1.236 129 G CA 0.729 45.953 45.100 0.206 0.000 0.749 129 G HN 0.503 nan 8.290 nan 0.000 0.515 130 D N -1.725 118.524 120.400 -0.252 0.000 2.744 130 D HA 0.619 5.249 4.640 -0.017 0.000 0.304 130 D C 0.733 176.432 176.300 -1.001 0.000 1.179 130 D CA -0.267 53.240 54.000 -0.820 0.000 1.024 130 D CB -0.032 40.541 40.800 -0.379 0.000 1.453 130 D HN 0.274 nan 8.370 nan 0.000 0.529 131 F N 0.568 119.771 119.950 -1.246 0.000 2.084 131 F HA 0.119 4.639 4.527 -0.012 0.000 0.296 131 F C 2.260 177.853 175.800 -0.345 0.000 1.111 131 F CA 2.321 59.830 58.000 -0.819 0.000 1.224 131 F CB -0.552 38.055 39.000 -0.655 0.000 0.991 131 F HN 0.471 nan 8.300 nan 0.000 0.471 132 G N 0.857 109.548 108.800 -0.182 0.000 2.505 132 G HA2 -0.297 3.653 3.960 -0.017 0.000 0.220 132 G HA3 -0.297 3.653 3.960 -0.017 0.000 0.220 132 G C 1.806 176.557 174.900 -0.247 0.000 1.145 132 G CA 0.980 45.974 45.100 -0.176 0.000 0.761 132 G HN 0.206 nan 8.290 nan 0.000 0.571 133 K N 0.733 120.999 120.400 -0.223 0.000 2.057 133 K HA 0.100 4.410 4.320 -0.017 0.000 0.206 133 K C 2.976 179.414 176.600 -0.270 0.000 1.050 133 K CA 1.066 57.240 56.287 -0.188 0.000 0.935 133 K CB -0.788 31.658 32.500 -0.089 0.000 0.715 133 K HN 0.256 nan 8.250 nan 0.000 0.439 134 A N 1.420 124.093 122.820 -0.245 0.000 1.917 134 A HA -0.158 4.152 4.320 -0.017 0.000 0.219 134 A C 2.121 179.495 177.584 -0.349 0.000 1.182 134 A CA 2.140 54.047 52.037 -0.217 0.000 0.633 134 A CB -0.851 18.139 19.000 -0.017 0.000 0.819 134 A HN 0.200 nan 8.150 nan 0.000 0.448 135 V N -2.591 117.049 119.914 -0.458 0.000 3.592 135 V HA -0.003 4.107 4.120 -0.017 0.000 0.272 135 V C 1.066 177.007 176.094 -0.256 0.000 1.228 135 V CA 1.287 63.361 62.300 -0.375 0.000 1.173 135 V CB -0.628 30.920 31.823 -0.458 0.000 0.873 135 V HN 0.557 nan 8.190 nan 0.000 0.476 136 Q N 0.046 119.681 119.800 -0.275 0.000 2.282 136 Q HA 0.323 4.653 4.340 -0.017 0.000 0.206 136 Q C -0.034 175.812 176.000 -0.256 0.000 0.878 136 Q CA 0.226 55.896 55.803 -0.222 0.000 0.944 136 Q CB 0.573 29.190 28.738 -0.201 0.000 1.100 136 Q HN 0.706 nan 8.270 nan 0.000 0.509 137 Q N 0.816 120.418 119.800 -0.330 0.000 2.377 137 Q HA 0.307 4.637 4.340 -0.017 0.000 0.271 137 Q C -1.968 173.937 176.000 -0.158 0.000 1.077 137 Q CA -2.063 53.532 55.803 -0.346 0.000 0.820 137 Q CB 1.687 29.947 28.738 -0.796 0.000 1.347 137 Q HN -0.135 nan 8.270 nan 0.000 0.444 138 P HA -0.072 nan 4.420 nan 0.000 0.229 138 P C -0.020 177.307 177.300 0.046 0.000 1.160 138 P CA 0.971 64.069 63.100 -0.004 0.000 0.777 138 P CB 0.384 32.092 31.700 0.014 0.000 0.814 139 D N -1.368 119.088 120.400 0.093 0.000 2.788 139 D HA 0.159 4.789 4.640 -0.017 0.000 0.289 139 D C 1.485 177.960 176.300 0.291 0.000 1.340 139 D CA -0.576 53.541 54.000 0.196 0.000 0.831 139 D CB -0.850 40.085 40.800 0.226 0.000 1.103 139 D HN -0.010 nan 8.370 nan 0.000 0.476 140 G N 0.186 109.081 108.800 0.158 0.000 2.421 140 G HA2 0.104 4.054 3.960 -0.017 0.000 0.217 140 G HA3 0.104 4.054 3.960 -0.017 0.000 0.217 140 G C 0.610 175.676 174.900 0.277 0.000 1.143 140 G CA 0.293 45.495 45.100 0.171 0.000 0.784 140 G HN 0.299 nan 8.290 nan 0.000 0.541 141 L N -0.128 121.255 121.223 0.267 0.000 2.354 141 L HA 0.738 5.068 4.340 -0.017 0.000 0.269 141 L C -0.661 176.302 176.870 0.154 0.000 1.005 141 L CA -1.102 53.903 54.840 0.275 0.000 0.819 141 L CB 2.480 44.597 42.059 0.097 0.000 1.311 141 L HN 0.037 nan 8.230 nan 0.000 0.423 142 A N 2.270 125.112 122.820 0.038 0.000 2.353 142 A HA 0.745 5.056 4.320 -0.017 0.000 0.299 142 A C -1.079 176.349 177.584 -0.259 0.000 1.089 142 A CA -0.452 51.365 52.037 -0.367 0.000 0.736 142 A CB 1.583 20.052 19.000 -0.885 0.000 1.195 142 A HN 0.342 nan 8.150 nan 0.000 0.447 143 V N 3.269 122.856 119.914 -0.544 0.000 2.398 143 V HA 0.366 4.476 4.120 -0.017 0.000 0.286 143 V C -0.382 175.500 176.094 -0.353 0.000 1.026 143 V CA -0.572 61.405 62.300 -0.538 0.000 0.868 143 V CB 1.314 32.393 31.823 -1.240 0.000 0.982 143 V HN 0.803 nan 8.190 nan 0.000 0.443 144 L N 5.101 126.277 121.223 -0.079 0.000 2.278 144 L HA 0.754 5.084 4.340 -0.017 0.000 0.287 144 L C 0.584 177.501 176.870 0.079 0.000 1.072 144 L CA 0.455 55.280 54.840 -0.024 0.000 0.819 144 L CB 0.686 42.760 42.059 0.026 0.000 1.176 144 L HN 0.735 nan 8.230 nan 0.000 0.435 145 G N 6.446 115.314 108.800 0.114 0.000 2.416 145 G HA2 0.668 4.618 3.960 -0.017 0.000 0.324 145 G HA3 0.668 4.618 3.960 -0.017 0.000 0.324 145 G C -1.067 173.776 174.900 -0.095 0.000 1.194 145 G CA -0.400 44.803 45.100 0.172 0.000 0.922 145 G HN 0.570 nan 8.290 nan 0.000 0.467 146 I N 1.676 122.178 120.570 -0.113 0.000 2.534 146 I HA 0.304 4.464 4.170 -0.017 0.000 0.288 146 I C -0.900 175.137 176.117 -0.134 0.000 1.077 146 I CA -0.670 60.542 61.300 -0.148 0.000 1.051 146 I CB 2.196 40.180 38.000 -0.027 0.000 1.234 146 I HN 0.244 nan 8.210 nan 0.000 0.425 147 F N 5.831 125.742 119.950 -0.065 0.000 2.418 147 F HA 0.391 4.907 4.527 -0.017 0.000 0.341 147 F C -0.042 175.698 175.800 -0.101 0.000 1.120 147 F CA -0.303 57.565 58.000 -0.220 0.000 1.232 147 F CB 0.699 39.182 39.000 -0.862 0.000 1.175 147 F HN 0.152 nan 8.300 nan 0.000 0.569 148 L N 3.470 124.838 121.223 0.242 0.000 2.333 148 L HA 0.422 4.752 4.340 -0.017 0.000 0.280 148 L C -0.352 176.664 176.870 0.243 0.000 1.004 148 L CA -0.722 54.240 54.840 0.203 0.000 0.820 148 L CB 1.636 43.809 42.059 0.190 0.000 1.247 148 L HN 0.568 nan 8.230 nan 0.000 0.416 149 K N 2.031 122.554 120.400 0.205 0.000 2.208 149 K HA 0.770 5.080 4.320 -0.017 0.000 0.247 149 K C -0.991 175.656 176.600 0.079 0.000 0.953 149 K CA -0.917 55.482 56.287 0.188 0.000 0.837 149 K CB 1.990 34.624 32.500 0.224 0.000 1.131 149 K HN 0.149 nan 8.250 nan 0.000 0.431 150 V N 1.929 121.870 119.914 0.044 0.000 2.508 150 V HA 0.422 4.532 4.120 -0.017 0.000 0.281 150 V C 0.593 176.693 176.094 0.010 0.000 1.041 150 V CA 0.924 63.226 62.300 0.004 0.000 1.016 150 V CB 0.423 32.240 31.823 -0.009 0.000 0.984 150 V HN 1.085 nan 8.190 nan 0.000 0.478 151 G N 3.606 112.407 108.800 0.001 0.000 2.929 151 G HA2 0.243 4.193 3.960 -0.017 0.000 0.123 151 G HA3 0.243 4.193 3.960 -0.017 0.000 0.123 151 G C -0.353 174.547 174.900 -0.000 0.000 1.212 151 G CA -0.222 44.881 45.100 0.006 0.000 1.238 151 G HN 0.518 nan 8.290 nan 0.000 0.617 152 S N 0.761 116.464 115.700 0.006 0.000 2.576 152 S HA 0.544 5.004 4.470 -0.017 0.000 0.276 152 S C 0.847 175.448 174.600 0.002 0.000 1.339 152 S CA 0.236 58.439 58.200 0.004 0.000 1.039 152 S CB 0.936 64.142 63.200 0.010 0.000 0.902 152 S HN 1.263 nan 8.310 nan 0.000 0.516 153 A N 2.635 125.454 122.820 -0.001 0.000 2.561 153 A HA 0.160 4.470 4.320 -0.017 0.000 0.234 153 A C 0.261 177.856 177.584 0.018 0.000 1.055 153 A CA 0.227 52.264 52.037 0.000 0.000 0.756 153 A CB -0.081 18.921 19.000 0.004 0.000 0.986 153 A HN 0.614 nan 8.150 nan 0.000 0.505 154 K N 3.395 123.811 120.400 0.026 0.000 2.264 154 K HA 0.426 4.736 4.320 -0.017 0.000 0.277 154 K C -2.151 174.495 176.600 0.077 0.000 1.067 154 K CA -2.029 54.291 56.287 0.056 0.000 0.900 154 K CB 1.043 33.587 32.500 0.074 0.000 1.124 154 K HN 0.314 nan 8.250 nan 0.000 0.469 155 P HA -0.063 nan 4.420 nan 0.000 0.217 155 P C 0.892 178.265 177.300 0.121 0.000 1.150 155 P CA 0.935 64.082 63.100 0.078 0.000 0.832 155 P CB 0.233 31.966 31.700 0.055 0.000 0.787 156 G N -0.587 108.292 108.800 0.133 0.000 2.625 156 G HA2 -0.175 3.775 3.960 -0.017 0.000 0.214 156 G HA3 -0.175 3.775 3.960 -0.017 0.000 0.214 156 G C 1.254 176.373 174.900 0.365 0.000 1.132 156 G CA 0.225 45.437 45.100 0.188 0.000 0.782 156 G HN 0.249 nan 8.290 nan 0.000 0.538 157 L N -0.657 120.747 121.223 0.301 0.000 2.513 157 L HA 0.344 4.674 4.340 -0.017 0.000 0.222 157 L C 2.447 179.482 176.870 0.275 0.000 1.096 157 L CA 0.862 55.907 54.840 0.341 0.000 0.857 157 L CB 0.117 42.315 42.059 0.231 0.000 1.026 157 L HN 0.149 nan 8.230 nan 0.000 0.469 158 Q N 0.402 120.329 119.800 0.212 0.000 2.096 158 Q HA -0.248 4.082 4.340 -0.017 0.000 0.204 158 Q C 2.160 178.267 176.000 0.178 0.000 0.982 158 Q CA 1.934 57.828 55.803 0.151 0.000 0.850 158 Q CB -0.119 28.683 28.738 0.108 0.000 0.901 158 Q HN 0.423 nan 8.270 nan 0.000 0.422 159 K N -0.939 119.625 120.400 0.272 0.000 2.044 159 K HA -0.170 4.140 4.320 -0.017 0.000 0.210 159 K C 1.952 178.754 176.600 0.338 0.000 1.049 159 K CA 1.691 58.159 56.287 0.302 0.000 0.927 159 K CB -0.263 32.497 32.500 0.434 0.000 0.713 159 K HN 0.120 nan 8.250 nan 0.000 0.443 160 V N 0.685 120.771 119.914 0.287 0.000 2.295 160 V HA -0.231 3.879 4.120 -0.017 0.000 0.246 160 V C 2.290 178.300 176.094 -0.140 0.000 1.049 160 V CA 1.514 63.812 62.300 -0.003 0.000 1.024 160 V CB -0.284 31.541 31.823 0.005 0.000 0.648 160 V HN 0.113 nan 8.190 nan 0.000 0.447 161 V N 0.260 120.167 119.914 -0.011 0.000 2.332 161 V HA -0.285 3.825 4.120 -0.017 0.000 0.248 161 V C 2.233 178.275 176.094 -0.086 0.000 1.055 161 V CA 2.281 64.553 62.300 -0.046 0.000 1.038 161 V CB -0.704 31.140 31.823 0.035 0.000 0.651 161 V HN 0.577 nan 8.190 nan 0.000 0.450 162 D N -0.731 119.659 120.400 -0.016 0.000 2.263 162 D HA -0.105 4.525 4.640 -0.017 0.000 0.208 162 D C 1.896 178.175 176.300 -0.035 0.000 0.971 162 D CA 0.983 54.978 54.000 -0.008 0.000 0.867 162 D CB 0.036 40.859 40.800 0.039 0.000 0.929 162 D HN 0.370 nan 8.370 nan 0.000 0.492 163 V N 0.437 120.310 119.914 -0.068 0.000 3.235 163 V HA -0.007 4.103 4.120 -0.017 0.000 0.259 163 V C 2.124 178.074 176.094 -0.240 0.000 1.133 163 V CA 0.328 62.562 62.300 -0.109 0.000 1.128 163 V CB -0.074 31.708 31.823 -0.069 0.000 0.757 163 V HN 0.146 nan 8.190 nan 0.000 0.469 164 L N -0.245 120.784 121.223 -0.324 0.000 2.127 164 L HA -0.190 4.140 4.340 -0.017 0.000 0.211 164 L C 2.265 179.000 176.870 -0.226 0.000 1.089 164 L CA 1.746 56.358 54.840 -0.380 0.000 0.757 164 L CB -0.791 41.009 42.059 -0.432 0.000 0.899 164 L HN 0.341 nan 8.230 nan 0.000 0.434 165 D N -0.039 120.269 120.400 -0.153 0.000 2.149 165 D HA -0.158 4.472 4.640 -0.017 0.000 0.198 165 D C 2.307 178.551 176.300 -0.093 0.000 0.990 165 D CA 1.819 55.758 54.000 -0.101 0.000 0.839 165 D CB -0.045 40.714 40.800 -0.070 0.000 0.948 165 D HN 0.393 nan 8.370 nan 0.000 0.460 166 S N -0.053 115.586 115.700 -0.102 0.000 2.528 166 S HA 0.001 4.461 4.470 -0.017 0.000 0.219 166 S C 1.531 176.074 174.600 -0.095 0.000 0.985 166 S CA -0.152 57.999 58.200 -0.082 0.000 0.914 166 S CB -0.380 62.780 63.200 -0.067 0.000 0.776 166 S HN 0.460 nan 8.310 nan 0.000 0.526 167 I N -1.961 118.529 120.570 -0.133 0.000 3.283 167 I HA 0.496 4.656 4.170 -0.017 0.000 0.342 167 I C 1.116 177.169 176.117 -0.108 0.000 1.510 167 I CA -0.749 60.474 61.300 -0.127 0.000 1.006 167 I CB 0.421 38.318 38.000 -0.171 0.000 1.596 167 I HN -0.068 nan 8.210 nan 0.000 0.509 168 K N 1.744 122.093 120.400 -0.084 0.000 2.063 168 K HA -0.086 4.224 4.320 -0.017 0.000 0.208 168 K C 0.725 177.303 176.600 -0.036 0.000 1.048 168 K CA 1.993 58.242 56.287 -0.063 0.000 0.928 168 K CB 0.055 32.526 32.500 -0.047 0.000 0.713 168 K HN 0.710 nan 8.250 nan 0.000 0.442 169 T N -1.377 113.160 114.554 -0.029 0.000 2.950 169 T HA 0.213 4.553 4.350 -0.017 0.000 0.288 169 T C -0.602 174.093 174.700 -0.007 0.000 1.035 169 T CA -1.125 60.970 62.100 -0.009 0.000 1.028 169 T CB 1.824 70.687 68.868 -0.008 0.000 1.109 169 T HN 0.017 nan 8.240 nan 0.000 0.514 170 K N 0.342 120.747 120.400 0.008 0.000 2.504 170 K HA 0.185 4.495 4.320 -0.017 0.000 0.278 170 K C 1.355 177.944 176.600 -0.018 0.000 1.025 170 K CA 1.466 57.753 56.287 -0.001 0.000 1.093 170 K CB -0.637 31.865 32.500 0.003 0.000 0.873 170 K HN 1.177 nan 8.250 nan 0.000 0.483 171 G N 3.515 112.298 108.800 -0.027 0.000 2.213 171 G HA2 -0.243 3.707 3.960 -0.017 0.000 0.236 171 G HA3 -0.243 3.707 3.960 -0.017 0.000 0.236 171 G C -0.226 174.653 174.900 -0.034 0.000 0.991 171 G CA 0.015 45.097 45.100 -0.030 0.000 0.629 171 G HN 0.620 nan 8.290 nan 0.000 0.517 172 K N 1.589 121.966 120.400 -0.038 0.000 2.350 172 K HA 0.481 4.791 4.320 -0.017 0.000 0.279 172 K C 0.452 177.016 176.600 -0.060 0.000 1.027 172 K CA 0.734 56.994 56.287 -0.046 0.000 0.969 172 K CB 1.084 33.554 32.500 -0.050 0.000 0.954 172 K HN 0.547 nan 8.250 nan 0.000 0.474 173 S N 0.382 116.047 115.700 -0.058 0.000 2.634 173 S HA 0.834 5.294 4.470 -0.017 0.000 0.296 173 S C -1.052 173.510 174.600 -0.063 0.000 1.104 173 S CA -1.078 57.081 58.200 -0.069 0.000 0.920 173 S CB 2.167 65.333 63.200 -0.057 0.000 1.111 173 S HN 0.638 nan 8.310 nan 0.000 0.493 174 A N 0.904 123.685 122.820 -0.066 0.000 2.486 174 A HA 0.666 4.976 4.320 -0.017 0.000 0.300 174 A C -1.248 176.344 177.584 0.013 0.000 1.048 174 A CA -0.835 51.184 52.037 -0.031 0.000 0.696 174 A CB 0.801 19.777 19.000 -0.040 0.000 1.278 174 A HN 0.776 nan 8.150 nan 0.000 0.405 175 D N 0.386 120.803 120.400 0.029 0.000 2.525 175 D HA 0.238 4.868 4.640 -0.017 0.000 0.235 175 D C -0.985 175.401 176.300 0.145 0.000 1.137 175 D CA 1.563 55.591 54.000 0.047 0.000 0.868 175 D CB 0.250 41.058 40.800 0.014 0.000 1.180 175 D HN 0.348 nan 8.370 nan 0.000 0.465 176 F N 1.442 121.334 119.950 -0.096 0.000 2.824 176 F HA 0.072 4.597 4.527 -0.005 0.000 0.368 176 F C -0.153 175.593 175.800 -0.091 0.000 1.398 176 F CA -0.487 57.451 58.000 -0.104 0.000 1.142 176 F CB 0.452 39.351 39.000 -0.169 0.000 1.997 176 F HN 0.132 nan 8.300 nan 0.000 0.598 177 T N -1.651 112.795 114.554 -0.181 0.000 2.927 177 T HA 0.371 4.711 4.350 -0.017 0.000 0.281 177 T C 0.442 175.045 174.700 -0.162 0.000 0.998 177 T CA -0.233 61.784 62.100 -0.138 0.000 1.019 177 T CB 1.320 70.140 68.868 -0.079 0.000 1.061 177 T HN 0.422 nan 8.240 nan 0.000 0.518 178 N N -1.444 117.206 118.700 -0.084 0.000 2.714 178 N HA -0.189 4.541 4.740 -0.017 0.000 0.250 178 N C -0.884 174.598 175.510 -0.047 0.000 1.117 178 N CA 0.576 53.593 53.050 -0.054 0.000 0.719 178 N CB -1.990 36.463 38.487 -0.057 0.000 1.081 178 N HN 0.646 nan 8.380 nan 0.000 0.557 179 F N 1.600 121.447 119.950 -0.172 0.000 2.438 179 F HA 0.275 4.797 4.527 -0.008 0.000 0.356 179 F C 0.442 176.338 175.800 0.159 0.000 1.099 179 F CA -0.856 57.112 58.000 -0.053 0.000 1.185 179 F CB 0.638 39.627 39.000 -0.018 0.000 1.115 179 F HN -0.004 nan 8.300 nan 0.000 0.526 180 D N 8.755 128.691 120.400 -0.774 0.000 2.412 180 D HA 0.259 4.889 4.640 -0.017 0.000 0.224 180 D C -1.783 174.216 176.300 -0.502 0.000 1.093 180 D CA -2.390 51.363 54.000 -0.412 0.000 0.850 180 D CB 1.615 42.269 40.800 -0.244 0.000 1.046 180 D HN 0.286 nan 8.370 nan 0.000 0.507 181 P HA -0.057 nan 4.420 nan 0.000 0.230 181 P C 1.117 178.510 177.300 0.155 0.000 1.158 181 P CA 0.334 63.539 63.100 0.175 0.000 0.769 181 P CB 0.431 32.234 31.700 0.173 0.000 0.807 182 R N -0.156 120.421 120.500 0.128 0.000 2.200 182 R HA -0.043 4.287 4.340 -0.017 0.000 0.234 182 R C 2.378 178.702 176.300 0.040 0.000 1.127 182 R CA 1.360 57.518 56.100 0.096 0.000 0.989 182 R CB -0.956 29.379 30.300 0.059 0.000 0.869 182 R HN 0.250 nan 8.270 nan 0.000 0.459 183 G N -0.069 108.735 108.800 0.007 0.000 2.848 183 G HA2 -0.065 3.885 3.960 -0.017 0.000 0.208 183 G HA3 -0.065 3.885 3.960 -0.017 0.000 0.208 183 G C 1.109 176.066 174.900 0.096 0.000 1.152 183 G CA -0.004 45.116 45.100 0.033 0.000 0.789 183 G HN 0.170 nan 8.290 nan 0.000 0.531 184 L N 0.130 121.419 121.223 0.110 0.000 2.640 184 L HA 0.384 4.714 4.340 -0.017 0.000 0.230 184 L C 0.476 177.390 176.870 0.073 0.000 1.123 184 L CA -0.183 54.730 54.840 0.122 0.000 0.900 184 L CB 0.129 42.245 42.059 0.094 0.000 1.146 184 L HN 0.056 nan 8.230 nan 0.000 0.484 185 L N 1.526 122.779 121.223 0.050 0.000 2.350 185 L HA 0.359 4.689 4.340 -0.017 0.000 0.275 185 L C -1.912 174.969 176.870 0.018 0.000 1.099 185 L CA -1.819 53.032 54.840 0.019 0.000 0.808 185 L CB 0.535 42.585 42.059 -0.015 0.000 1.149 185 L HN -0.151 nan 8.230 nan 0.000 0.442 186 P HA 0.075 nan 4.420 nan 0.000 0.277 186 P C 0.177 177.472 177.300 -0.008 0.000 1.271 186 P CA -0.483 62.623 63.100 0.009 0.000 0.795 186 P CB 1.051 32.757 31.700 0.010 0.000 1.101 187 E N 0.149 120.343 120.200 -0.010 0.000 2.031 187 E HA -0.102 4.238 4.350 -0.017 0.000 0.193 187 E C 0.565 177.145 176.600 -0.033 0.000 0.994 187 E CA 0.825 57.213 56.400 -0.020 0.000 0.800 187 E CB -0.162 29.526 29.700 -0.019 0.000 0.752 187 E HN 0.385 nan 8.360 nan 0.000 0.447 188 S N -0.430 115.245 115.700 -0.042 0.000 2.562 188 S HA 0.199 4.659 4.470 -0.017 0.000 0.275 188 S C 0.602 175.176 174.600 -0.043 0.000 1.281 188 S CA -0.587 57.579 58.200 -0.056 0.000 1.045 188 S CB 0.944 64.087 63.200 -0.095 0.000 0.962 188 S HN 0.325 nan 8.310 nan 0.000 0.503 189 L N 2.857 124.064 121.223 -0.027 0.000 2.685 189 L HA 0.249 4.579 4.340 -0.017 0.000 0.233 189 L C -0.071 176.856 176.870 0.094 0.000 1.173 189 L CA -0.217 54.637 54.840 0.023 0.000 0.961 189 L CB -0.156 41.915 42.059 0.020 0.000 1.217 189 L HN 0.565 nan 8.230 nan 0.000 0.478 190 D N 1.195 121.580 120.400 -0.025 0.000 2.455 190 D HA 0.163 4.793 4.640 -0.017 0.000 0.241 190 D C -0.444 175.844 176.300 -0.020 0.000 1.138 190 D CA 0.742 54.691 54.000 -0.084 0.000 0.877 190 D CB 0.646 41.228 40.800 -0.363 0.000 1.187 190 D HN 0.117 nan 8.370 nan 0.000 0.451 191 Y N -1.213 119.069 120.300 -0.030 0.000 2.625 191 Y HA 0.581 5.122 4.550 -0.016 0.000 0.338 191 Y C -1.336 174.470 175.900 -0.156 0.000 1.123 191 Y CA -1.512 56.535 58.100 -0.088 0.000 1.046 191 Y CB 0.949 39.402 38.460 -0.012 0.000 1.299 191 Y HN 0.233 nan 8.280 nan 0.000 0.464 192 W N 1.067 122.600 121.300 0.388 0.000 2.512 192 W HA 0.601 5.251 4.660 -0.018 0.000 0.335 192 W C -0.594 176.171 176.519 0.410 0.000 1.088 192 W CA -0.677 56.841 57.345 0.289 0.000 1.236 192 W CB 2.254 31.851 29.460 0.229 0.000 1.307 192 W HN 0.699 nan 8.180 nan 0.000 0.567 193 T N 2.839 117.737 114.554 0.573 0.000 2.916 193 T HA 0.628 4.968 4.350 -0.017 0.000 0.298 193 T C -1.606 173.343 174.700 0.414 0.000 1.031 193 T CA -0.249 62.103 62.100 0.420 0.000 0.993 193 T CB 1.094 70.160 68.868 0.330 0.000 1.045 193 T HN 0.312 nan 8.240 nan 0.000 0.454 194 Y N 2.493 122.927 120.300 0.224 0.000 2.581 194 Y HA 0.767 5.306 4.550 -0.017 0.000 0.337 194 Y C -3.206 172.824 175.900 0.217 0.000 1.108 194 Y CA -2.733 55.478 58.100 0.186 0.000 1.033 194 Y CB 0.828 39.383 38.460 0.160 0.000 1.318 194 Y HN 0.372 nan 8.280 nan 0.000 0.459 195 P HA 0.435 nan 4.420 nan 0.000 0.282 195 P C -0.367 177.051 177.300 0.196 0.000 1.274 195 P CA 0.550 63.713 63.100 0.105 0.000 0.770 195 P CB 1.535 33.318 31.700 0.138 0.000 0.867 196 G N 1.925 110.816 108.800 0.152 0.000 3.107 196 G HA2 0.657 4.607 3.960 -0.017 0.000 0.233 196 G HA3 0.657 4.607 3.960 -0.017 0.000 0.233 196 G C -1.002 174.078 174.900 0.301 0.000 1.168 196 G CA -0.415 44.891 45.100 0.344 0.000 0.801 196 G HN 0.617 nan 8.290 nan 0.000 0.605 197 S N -1.463 114.489 115.700 0.421 0.000 2.697 197 S HA 0.739 5.199 4.470 -0.017 0.000 0.289 197 S C -0.686 174.146 174.600 0.387 0.000 1.149 197 S CA -0.693 57.678 58.200 0.285 0.000 0.850 197 S CB 1.297 64.614 63.200 0.196 0.000 1.151 197 S HN 0.566 nan 8.310 nan 0.000 0.491 198 L N 1.522 122.875 121.223 0.217 0.000 2.461 198 L HA 0.304 4.634 4.340 -0.017 0.000 0.272 198 L C 1.766 178.773 176.870 0.228 0.000 1.197 198 L CA 0.191 55.173 54.840 0.236 0.000 0.836 198 L CB 0.712 42.840 42.059 0.114 0.000 1.105 198 L HN 1.073 nan 8.230 nan 0.000 0.477 199 T N -3.750 110.985 114.554 0.303 0.000 3.122 199 T HA 0.124 4.464 4.350 -0.017 0.000 0.250 199 T C 0.425 175.230 174.700 0.175 0.000 1.067 199 T CA 0.110 62.367 62.100 0.261 0.000 0.966 199 T CB -0.388 68.655 68.868 0.291 0.000 1.002 199 T HN 0.689 nan 8.240 nan 0.000 0.542 200 T N -0.642 113.859 114.554 -0.089 0.000 2.907 200 T HA 0.635 4.975 4.350 -0.017 0.000 0.292 200 T C -3.361 170.740 174.700 -0.998 0.000 1.043 200 T CA -2.489 59.192 62.100 -0.699 0.000 1.003 200 T CB 1.658 70.168 68.868 -0.597 0.000 1.084 200 T HN -0.227 nan 8.240 nan 0.000 0.483 201 P HA 0.124 nan 4.420 nan 0.000 0.265 201 P C -1.798 174.837 177.300 -1.108 0.000 1.187 201 P CA -0.870 61.135 63.100 -1.825 0.000 0.766 201 P CB 0.022 30.025 31.700 -2.829 0.000 0.820 202 P HA 0.157 nan 4.420 nan 0.000 0.256 202 P C 0.060 177.084 177.300 -0.460 0.000 1.384 202 P CA 0.018 62.596 63.100 -0.870 0.000 0.879 202 P CB -0.124 31.407 31.700 -0.283 0.000 1.403 203 L N -2.584 118.398 121.223 -0.401 0.000 3.843 203 L HA -0.218 4.112 4.340 -0.017 0.000 0.411 203 L C 0.207 177.049 176.870 -0.046 0.000 1.205 203 L CA 0.100 54.842 54.840 -0.164 0.000 0.945 203 L CB -2.252 39.745 42.059 -0.104 0.000 1.929 203 L HN 0.096 nan 8.230 nan 0.000 0.934 204 L N 0.673 121.863 121.223 -0.056 0.000 2.490 204 L HA 0.001 4.331 4.340 -0.017 0.000 0.274 204 L C 1.322 178.200 176.870 0.014 0.000 1.201 204 L CA 0.478 55.304 54.840 -0.024 0.000 0.869 204 L CB 0.138 42.165 42.059 -0.054 0.000 1.123 204 L HN 0.155 nan 8.230 nan 0.000 0.484 205 E N 2.484 122.697 120.200 0.021 0.000 2.232 205 E HA 0.102 4.442 4.350 -0.017 0.000 0.296 205 E C -0.111 176.505 176.600 0.027 0.000 1.372 205 E CA -0.234 56.196 56.400 0.049 0.000 1.527 205 E CB 0.094 29.828 29.700 0.056 0.000 1.424 205 E HN 0.659 nan 8.360 nan 0.000 0.485 206 C N 0.485 119.792 119.300 0.012 0.000 3.385 206 C HA 0.210 4.660 4.460 -0.017 0.000 0.288 206 C C 0.635 175.621 174.990 -0.005 0.000 1.429 206 C CA -0.481 58.528 59.018 -0.014 0.000 1.778 206 C CB -0.232 27.468 27.740 -0.066 0.000 2.503 206 C HN 0.217 nan 8.230 nan 0.000 0.646 207 V N 1.745 121.647 119.914 -0.020 0.000 2.394 207 V HA 0.338 4.448 4.120 -0.017 0.000 0.282 207 V C 0.194 176.187 176.094 -0.168 0.000 1.031 207 V CA 0.260 62.469 62.300 -0.151 0.000 0.881 207 V CB 1.497 33.109 31.823 -0.351 0.000 0.982 207 V HN 0.317 nan 8.190 nan 0.000 0.451 208 T N 4.931 119.351 114.554 -0.224 0.000 2.739 208 T HA 0.248 4.588 4.350 -0.017 0.000 0.298 208 T C -0.403 174.068 174.700 -0.382 0.000 0.929 208 T CA 0.001 61.956 62.100 -0.241 0.000 1.014 208 T CB -0.092 68.639 68.868 -0.227 0.000 0.914 208 T HN 0.567 nan 8.240 nan 0.000 0.509 209 W N 3.553 124.617 121.300 -0.393 0.000 2.272 209 W HA 0.545 5.193 4.660 -0.021 0.000 0.318 209 W C 0.097 176.452 176.519 -0.273 0.000 1.255 209 W CA -0.730 56.378 57.345 -0.396 0.000 1.200 209 W CB 0.522 29.587 29.460 -0.660 0.000 1.170 209 W HN 0.456 nan 8.180 nan 0.000 0.549 210 I N 4.489 125.068 120.570 0.014 0.000 2.493 210 I HA 0.185 4.345 4.170 -0.017 0.000 0.279 210 I C -0.951 175.195 176.117 0.048 0.000 1.045 210 I CA -0.817 60.436 61.300 -0.079 0.000 1.106 210 I CB 0.962 38.716 38.000 -0.411 0.000 1.216 210 I HN -0.081 nan 8.210 nan 0.000 0.459 211 V N 6.841 126.866 119.914 0.185 0.000 2.334 211 V HA 0.368 4.478 4.120 -0.017 0.000 0.281 211 V C 0.375 176.614 176.094 0.241 0.000 1.016 211 V CA -0.631 61.740 62.300 0.119 0.000 0.832 211 V CB 1.462 33.320 31.823 0.059 0.000 0.999 211 V HN 0.499 nan 8.190 nan 0.000 0.439 212 L N 4.172 125.451 121.223 0.093 0.000 2.490 212 L HA 0.192 4.522 4.340 -0.017 0.000 0.274 212 L C 1.757 178.730 176.870 0.171 0.000 1.201 212 L CA 0.105 55.006 54.840 0.101 0.000 0.869 212 L CB 0.372 42.447 42.059 0.027 0.000 1.123 212 L HN 0.706 nan 8.230 nan 0.000 0.484 213 K N 2.353 122.760 120.400 0.011 0.000 2.057 213 K HA -0.102 4.208 4.320 -0.017 0.000 0.206 213 K C 0.680 177.354 176.600 0.124 0.000 1.050 213 K CA 1.039 57.313 56.287 -0.021 0.000 0.935 213 K CB 0.221 32.415 32.500 -0.510 0.000 0.715 213 K HN 0.603 nan 8.250 nan 0.000 0.439 214 E N 2.261 122.477 120.200 0.027 0.000 2.152 214 E HA 0.136 4.476 4.350 -0.017 0.000 0.285 214 E C -2.401 174.242 176.600 0.070 0.000 1.043 214 E CA -2.624 53.796 56.400 0.033 0.000 0.839 214 E CB 1.006 30.693 29.700 -0.022 0.000 1.069 214 E HN 0.119 nan 8.360 nan 0.000 0.399 215 P HA 0.110 nan 4.420 nan 0.000 0.274 215 P C -0.148 177.197 177.300 0.074 0.000 1.237 215 P CA -0.185 62.955 63.100 0.067 0.000 0.793 215 P CB 0.597 32.323 31.700 0.043 0.000 0.977 216 I N -1.980 118.639 120.570 0.081 0.000 2.499 216 I HA 0.445 4.605 4.170 -0.017 0.000 0.296 216 I C -0.302 175.866 176.117 0.085 0.000 0.992 216 I CA -0.542 60.805 61.300 0.079 0.000 1.297 216 I CB 1.269 39.321 38.000 0.086 0.000 1.410 216 I HN 0.063 nan 8.210 nan 0.000 0.507 217 S N 5.210 120.949 115.700 0.065 0.000 2.499 217 S HA 0.581 5.041 4.470 -0.017 0.000 0.279 217 S C 0.003 174.619 174.600 0.027 0.000 1.219 217 S CA -0.731 57.499 58.200 0.050 0.000 1.062 217 S CB 1.449 64.673 63.200 0.039 0.000 0.978 217 S HN 0.653 nan 8.310 nan 0.000 0.489 218 V N 0.403 120.315 119.914 -0.003 0.000 3.046 218 V HA 0.881 4.991 4.120 -0.017 0.000 0.316 218 V C 0.131 176.190 176.094 -0.059 0.000 1.104 218 V CA -1.162 61.108 62.300 -0.050 0.000 1.006 218 V CB 1.573 33.313 31.823 -0.138 0.000 1.058 218 V HN 0.850 nan 8.190 nan 0.000 0.440 219 S N 0.549 116.205 115.700 -0.072 0.000 2.632 219 S HA 0.310 4.770 4.470 -0.017 0.000 0.271 219 S C 1.292 175.841 174.600 -0.086 0.000 1.260 219 S CA 0.376 58.540 58.200 -0.059 0.000 1.010 219 S CB 1.220 64.394 63.200 -0.043 0.000 0.965 219 S HN 1.257 nan 8.310 nan 0.000 0.534 220 S N 0.814 116.478 115.700 -0.060 0.000 2.374 220 S HA -0.176 4.285 4.470 -0.017 0.000 0.227 220 S C 1.588 176.143 174.600 -0.075 0.000 1.037 220 S CA 1.941 60.105 58.200 -0.061 0.000 1.024 220 S CB -0.799 62.381 63.200 -0.034 0.000 0.861 220 S HN 0.816 nan 8.310 nan 0.000 0.456 221 E N 0.994 121.156 120.200 -0.063 0.000 2.072 221 E HA -0.110 4.230 4.350 -0.017 0.000 0.191 221 E C 2.394 178.943 176.600 -0.086 0.000 0.985 221 E CA 1.203 57.568 56.400 -0.058 0.000 0.801 221 E CB -0.234 29.444 29.700 -0.037 0.000 0.750 221 E HN 0.601 nan 8.360 nan 0.000 0.452 222 Q N 0.127 119.857 119.800 -0.117 0.000 2.002 222 Q HA -0.159 4.171 4.340 -0.017 0.000 0.204 222 Q C 2.340 178.139 176.000 -0.334 0.000 0.988 222 Q CA 1.867 57.563 55.803 -0.179 0.000 0.843 222 Q CB -0.242 28.382 28.738 -0.189 0.000 0.908 222 Q HN 0.207 nan 8.270 nan 0.000 0.420 223 V N 1.258 120.933 119.914 -0.398 0.000 2.407 223 V HA -0.261 3.849 4.120 -0.017 0.000 0.248 223 V C 2.284 178.219 176.094 -0.266 0.000 1.055 223 V CA 1.489 63.489 62.300 -0.499 0.000 1.049 223 V CB -0.665 30.972 31.823 -0.310 0.000 0.662 223 V HN 0.326 nan 8.190 nan 0.000 0.455 224 L N -0.461 120.678 121.223 -0.140 0.000 2.079 224 L HA -0.223 4.107 4.340 -0.017 0.000 0.210 224 L C 2.664 179.509 176.870 -0.041 0.000 1.081 224 L CA 1.784 56.589 54.840 -0.059 0.000 0.752 224 L CB -0.520 41.516 42.059 -0.038 0.000 0.896 224 L HN 0.302 nan 8.230 nan 0.000 0.433 225 K N -0.932 119.438 120.400 -0.051 0.000 2.097 225 K HA -0.145 4.165 4.320 -0.017 0.000 0.205 225 K C 2.050 178.650 176.600 -0.000 0.000 1.050 225 K CA 1.114 57.388 56.287 -0.023 0.000 0.938 225 K CB -0.168 32.316 32.500 -0.028 0.000 0.718 225 K HN 0.059 nan 8.250 nan 0.000 0.442 226 F N 1.619 121.336 119.950 -0.389 0.000 2.120 226 F HA -0.168 4.357 4.527 -0.002 0.000 0.300 226 F C 1.994 177.600 175.800 -0.323 0.000 1.095 226 F CA 1.336 58.945 58.000 -0.652 0.000 1.249 226 F CB -0.490 37.687 39.000 -1.372 0.000 0.995 226 F HN -0.050 nan 8.300 nan 0.000 0.480 227 R N 0.056 120.588 120.500 0.053 0.000 2.339 227 R HA -0.066 4.264 4.340 -0.017 0.000 0.199 227 R C 1.526 177.903 176.300 0.128 0.000 1.018 227 R CA 0.509 56.742 56.100 0.222 0.000 1.036 227 R CB -0.253 30.155 30.300 0.180 0.000 0.899 227 R HN 0.306 nan 8.270 nan 0.000 0.473 228 K N 0.183 120.618 120.400 0.058 0.000 2.361 228 K HA 0.159 4.469 4.320 -0.017 0.000 0.194 228 K C 0.419 177.023 176.600 0.007 0.000 1.032 228 K CA -0.091 56.210 56.287 0.023 0.000 1.048 228 K CB 0.383 32.880 32.500 -0.005 0.000 0.842 228 K HN 0.033 nan 8.250 nan 0.000 0.526 229 L N 1.309 122.544 121.223 0.020 0.000 2.479 229 L HA 0.001 4.331 4.340 -0.017 0.000 0.270 229 L C 0.122 176.975 176.870 -0.029 0.000 1.236 229 L CA 0.284 55.127 54.840 0.005 0.000 0.823 229 L CB 0.264 42.366 42.059 0.071 0.000 1.098 229 L HN 0.153 nan 8.230 nan 0.000 0.500 230 N N -0.349 118.327 118.700 -0.041 0.000 2.284 230 N HA 0.245 4.975 4.740 -0.017 0.000 0.300 230 N C 0.000 175.503 175.510 -0.012 0.000 1.047 230 N CA -0.705 52.320 53.050 -0.042 0.000 0.821 230 N CB 1.652 40.144 38.487 0.007 0.000 1.337 230 N HN 0.357 nan 8.380 nan 0.000 0.482 231 F N 0.876 120.857 119.950 0.051 0.000 2.163 231 F HA -0.062 4.430 4.527 -0.058 0.000 0.297 231 F C 1.689 177.481 175.800 -0.013 0.000 1.094 231 F CA 0.487 58.501 58.000 0.023 0.000 1.290 231 F CB -0.324 38.694 39.000 0.030 0.000 1.017 231 F HN 0.500 nan 8.300 nan 0.000 0.483 232 N N 0.827 119.644 118.700 0.196 0.000 2.444 232 N HA 0.147 4.878 4.740 -0.017 0.000 0.255 232 N C 0.488 176.024 175.510 0.043 0.000 1.255 232 N CA 0.427 53.527 53.050 0.083 0.000 0.933 232 N CB 0.755 39.281 38.487 0.063 0.000 1.143 232 N HN 0.129 nan 8.380 nan 0.000 0.453 233 G N -0.470 108.336 108.800 0.010 0.000 2.588 233 G HA2 0.103 4.053 3.960 -0.017 0.000 0.281 233 G HA3 0.103 4.053 3.960 -0.017 0.000 0.281 233 G C -0.457 174.442 174.900 -0.002 0.000 1.236 233 G CA -0.592 44.507 45.100 -0.002 0.000 0.969 233 G HN 0.760 nan 8.290 nan 0.000 0.504 234 E N -0.650 119.546 120.200 -0.008 0.000 2.465 234 E HA 0.318 4.658 4.350 -0.017 0.000 0.260 234 E C 1.252 177.848 176.600 -0.007 0.000 0.980 234 E CA 0.906 57.302 56.400 -0.008 0.000 0.927 234 E CB 0.029 29.722 29.700 -0.012 0.000 0.934 234 E HN 1.044 nan 8.360 nan 0.000 0.459 235 G N 3.504 112.301 108.800 -0.005 0.000 2.160 235 G HA2 -0.301 3.649 3.960 -0.017 0.000 0.251 235 G HA3 -0.301 3.649 3.960 -0.017 0.000 0.251 235 G C -0.182 174.716 174.900 -0.003 0.000 1.008 235 G CA 0.631 45.728 45.100 -0.004 0.000 0.724 235 G HN 0.580 nan 8.290 nan 0.000 0.514 236 E N -0.136 120.064 120.200 -0.000 0.000 2.249 236 E HA 0.535 4.875 4.350 -0.017 0.000 0.263 236 E C -2.360 174.246 176.600 0.009 0.000 0.950 236 E CA -2.286 54.114 56.400 0.000 0.000 0.827 236 E CB 1.160 30.859 29.700 -0.003 0.000 1.220 236 E HN 0.075 nan 8.360 nan 0.000 0.411 237 P HA -0.092 nan 4.420 nan 0.000 0.264 237 P C -0.855 176.466 177.300 0.034 0.000 1.183 237 P CA 0.416 63.528 63.100 0.020 0.000 0.763 237 P CB 0.382 32.093 31.700 0.019 0.000 0.807 238 E N 3.070 123.293 120.200 0.037 0.000 2.217 238 E HA 0.021 4.361 4.350 -0.017 0.000 0.279 238 E C -0.534 176.109 176.600 0.071 0.000 1.068 238 E CA -0.010 56.418 56.400 0.047 0.000 0.882 238 E CB 0.369 30.090 29.700 0.035 0.000 1.039 238 E HN 0.406 nan 8.360 nan 0.000 0.418 239 E N 4.748 125.011 120.200 0.105 0.000 2.141 239 E HA 0.259 4.599 4.350 -0.017 0.000 0.259 239 E C -0.407 176.269 176.600 0.127 0.000 0.883 239 E CA -0.471 56.029 56.400 0.165 0.000 0.744 239 E CB 1.284 31.140 29.700 0.260 0.000 1.150 239 E HN 0.392 nan 8.360 nan 0.000 0.420 240 L N 2.999 124.263 121.223 0.068 0.000 2.525 240 L HA 0.026 4.356 4.340 -0.017 0.000 0.278 240 L C 0.624 177.322 176.870 -0.286 0.000 1.218 240 L CA 0.363 55.187 54.840 -0.027 0.000 0.878 240 L CB 0.212 42.295 42.059 0.040 0.000 1.127 240 L HN 0.593 nan 8.230 nan 0.000 0.492 241 M N 6.211 125.505 119.600 -0.509 0.000 2.557 241 M HA 0.335 4.806 4.480 -0.017 0.000 0.328 241 M C -0.731 175.348 176.300 -0.369 0.000 1.423 241 M CA -0.271 54.336 55.300 -1.155 0.000 1.418 241 M CB -0.079 32.099 32.600 -0.705 0.000 1.381 241 M HN 0.471 nan 8.290 nan 0.000 0.467 242 V N 1.210 120.944 119.914 -0.301 0.000 3.147 242 V HA 0.537 4.647 4.120 -0.017 0.000 0.306 242 V C -0.468 175.635 176.094 0.015 0.000 1.209 242 V CA -0.935 61.350 62.300 -0.024 0.000 1.023 242 V CB 1.972 33.905 31.823 0.182 0.000 1.059 242 V HN 0.759 nan 8.190 nan 0.000 0.435 243 D N 2.354 122.798 120.400 0.072 0.000 2.689 243 D HA -0.157 4.473 4.640 -0.017 0.000 0.237 243 D C 0.218 176.387 176.300 -0.218 0.000 1.148 243 D CA 1.387 55.485 54.000 0.163 0.000 0.656 243 D CB -0.865 40.028 40.800 0.154 0.000 1.050 243 D HN 1.067 nan 8.370 nan 0.000 0.426 244 N N 0.329 118.809 118.700 -0.368 0.000 2.758 244 N HA 0.063 4.793 4.740 -0.017 0.000 0.293 244 N C -0.137 175.063 175.510 -0.516 0.000 1.273 244 N CA -0.572 51.849 53.050 -1.049 0.000 1.022 244 N CB -0.382 37.707 38.487 -0.663 0.000 1.334 244 N HN 0.404 nan 8.380 nan 0.000 0.519 245 W N -0.632 120.524 121.300 -0.239 0.000 2.736 245 W HA 0.530 5.179 4.660 -0.019 0.000 0.335 245 W C -0.399 176.264 176.519 0.240 0.000 1.059 245 W CA -1.139 56.262 57.345 0.094 0.000 1.226 245 W CB 0.656 30.166 29.460 0.082 0.000 1.416 245 W HN -0.141 nan 8.180 nan 0.000 0.505 246 R N 4.075 124.815 120.500 0.400 0.000 2.340 246 R HA 0.305 4.635 4.340 -0.017 0.000 0.300 246 R C -1.993 174.462 176.300 0.258 0.000 1.069 246 R CA -1.371 54.836 56.100 0.178 0.000 0.984 246 R CB 0.872 31.283 30.300 0.185 0.000 1.003 246 R HN 0.138 nan 8.270 nan 0.000 0.459 247 P HA 0.018 nan 4.420 nan 0.000 0.271 247 P C -0.996 176.359 177.300 0.092 0.000 1.244 247 P CA -0.264 62.993 63.100 0.263 0.000 0.793 247 P CB 0.463 32.240 31.700 0.129 0.000 0.984 248 A N 1.591 124.450 122.820 0.065 0.000 2.498 248 A HA 0.178 4.488 4.320 -0.017 0.000 0.239 248 A C 0.348 177.902 177.584 -0.049 0.000 1.068 248 A CA 0.207 52.224 52.037 -0.034 0.000 0.766 248 A CB -0.428 18.545 19.000 -0.044 0.000 1.003 248 A HN 0.423 nan 8.150 nan 0.000 0.497 249 Q N 0.711 120.465 119.800 -0.077 0.000 2.297 249 Q HA 0.482 4.812 4.340 -0.017 0.000 0.269 249 Q C -2.561 173.400 176.000 -0.065 0.000 1.051 249 Q CA -2.155 53.613 55.803 -0.059 0.000 0.869 249 Q CB 0.273 28.988 28.738 -0.039 0.000 1.346 249 Q HN 0.468 nan 8.270 nan 0.000 0.457 250 P HA -0.036 nan 4.420 nan 0.000 0.263 250 P C 0.535 177.807 177.300 -0.047 0.000 1.195 250 P CA 0.003 63.076 63.100 -0.045 0.000 0.762 250 P CB 0.450 32.132 31.700 -0.030 0.000 0.799 251 L N 4.326 125.511 121.223 -0.063 0.000 2.093 251 L HA -0.122 4.208 4.340 -0.017 0.000 0.208 251 L C 1.134 177.989 176.870 -0.023 0.000 1.085 251 L CA 1.662 56.459 54.840 -0.070 0.000 0.755 251 L CB -0.653 41.353 42.059 -0.088 0.000 0.904 251 L HN 0.429 nan 8.230 nan 0.000 0.435 252 K N -1.220 119.170 120.400 -0.017 0.000 1.882 252 K HA -0.362 3.948 4.320 -0.017 0.000 0.199 252 K C 0.411 177.015 176.600 0.008 0.000 1.562 252 K CA 1.538 57.825 56.287 -0.001 0.000 0.515 252 K CB -1.384 31.122 32.500 0.011 0.000 0.682 252 K HN 0.319 nan 8.250 nan 0.000 0.843 253 N N 2.395 121.107 118.700 0.020 0.000 3.243 253 N HA 0.063 4.793 4.740 -0.017 0.000 0.310 253 N C -0.976 174.558 175.510 0.040 0.000 1.313 253 N CA 0.315 53.380 53.050 0.026 0.000 1.204 253 N CB -0.008 38.495 38.487 0.027 0.000 1.483 253 N HN 0.214 nan 8.380 nan 0.000 0.553 254 R N 0.122 120.644 120.500 0.038 0.000 2.771 254 R HA 0.359 4.689 4.340 -0.017 0.000 0.274 254 R C -1.056 175.273 176.300 0.048 0.000 0.987 254 R CA -0.809 55.329 56.100 0.063 0.000 0.908 254 R CB 1.873 32.231 30.300 0.097 0.000 1.213 254 R HN 0.259 nan 8.270 nan 0.000 0.468 255 Q N 1.758 121.604 119.800 0.076 0.000 2.340 255 Q HA 0.480 4.810 4.340 -0.017 0.000 0.268 255 Q C -1.153 174.911 176.000 0.107 0.000 1.031 255 Q CA -0.563 55.279 55.803 0.065 0.000 0.804 255 Q CB 1.861 30.633 28.738 0.056 0.000 1.286 255 Q HN 0.487 nan 8.270 nan 0.000 0.448 256 I N 3.441 124.060 120.570 0.081 0.000 2.336 256 I HA 0.343 4.503 4.170 -0.017 0.000 0.292 256 I C -0.452 175.755 176.117 0.149 0.000 0.991 256 I CA -0.570 60.814 61.300 0.141 0.000 1.227 256 I CB 1.307 39.338 38.000 0.053 0.000 1.366 256 I HN 0.385 nan 8.210 nan 0.000 0.466 257 K N 4.838 125.352 120.400 0.190 0.000 2.156 257 K HA 0.771 5.081 4.320 -0.017 0.000 0.254 257 K C -0.571 176.100 176.600 0.118 0.000 0.950 257 K CA -0.633 55.718 56.287 0.107 0.000 0.849 257 K CB 2.082 34.608 32.500 0.044 0.000 1.100 257 K HN 0.657 nan 8.250 nan 0.000 0.434 258 A N 0.718 123.492 122.820 -0.076 0.000 2.303 258 A HA 0.269 4.579 4.320 -0.017 0.000 0.317 258 A C 0.733 178.037 177.584 -0.466 0.000 1.149 258 A CA -0.545 51.221 52.037 -0.453 0.000 0.822 258 A CB 0.685 19.158 19.000 -0.878 0.000 1.131 258 A HN 0.806 nan 8.150 nan 0.000 0.493 259 S N 0.430 115.723 115.700 -0.678 0.000 2.593 259 S HA 0.286 4.746 4.470 -0.017 0.000 0.217 259 S C 0.061 174.629 174.600 -0.053 0.000 0.966 259 S CA 0.078 57.964 58.200 -0.522 0.000 0.914 259 S CB -0.776 61.684 63.200 -1.233 0.000 0.776 259 S HN 1.003 nan 8.310 nan 0.000 0.523 260 F N -0.443 119.470 119.950 -0.060 0.000 2.576 260 F HA 0.781 5.297 4.527 -0.017 0.000 0.313 260 F C -0.321 175.352 175.800 -0.211 0.000 1.078 260 F CA -1.595 56.316 58.000 -0.148 0.000 0.921 260 F CB 1.211 40.068 39.000 -0.238 0.000 1.232 260 F HN -0.212 nan 8.300 nan 0.000 0.459 261 K N 0.000 120.210 120.400 -0.317 0.000 2.780 261 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 261 K CA 0.000 56.094 56.287 -0.322 0.000 0.838 261 K CB 0.000 32.232 32.500 -0.446 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543