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 3kpr_1_D DATA FIRST_RESID 2 DATA SEQUENCE KTTQXPNSME SNEEEPVHLP cNHSTISGDY IHWYRQLPSQ GPEYVIHGLT DATA SEQUENCE SXNVNNRXXM ASLAIAEDRK SSTLILHRAT LRDAAVYYcI LPLAGGTSYX DATA SEQUENCE GKLTFGQGTI LTVHPNIQNP DPAVYQLRDS KSSDKSVcLF TDFDSQTNVS DATA SEQUENCE QSKDSDVYIT DKTVLDMRSM DFKSNSAVAW SNKSDFAcAN AFNNSIIPED DATA SEQUENCE TFFPS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.618 176.600 0.031 0.000 0.988 2 K CA 0.000 56.289 56.287 0.003 0.000 0.838 2 K CB 0.000 32.505 32.500 0.008 0.000 1.064 3 T N -0.119 114.450 114.554 0.026 0.000 2.893 3 T HA 0.764 5.124 4.350 0.016 0.000 0.291 3 T C -0.283 174.437 174.700 0.034 0.000 1.028 3 T CA -0.636 61.492 62.100 0.048 0.000 0.995 3 T CB 1.542 70.431 68.868 0.035 0.000 1.051 3 T HN 0.550 nan 8.240 nan 0.000 0.470 4 T N 0.845 115.419 114.554 0.034 0.000 2.859 4 T HA 0.750 5.110 4.350 0.016 0.000 0.281 4 T C -0.511 174.214 174.700 0.041 0.000 1.005 4 T CA -0.808 61.312 62.100 0.034 0.000 1.025 4 T CB 1.568 70.452 68.868 0.026 0.000 0.977 4 T HN 0.981 nan 8.240 nan 0.000 0.458 8 N N 0.220 118.945 118.700 0.042 0.000 2.120 8 N HA -0.057 4.693 4.740 0.016 0.000 0.188 8 N C 0.131 175.664 175.510 0.037 0.000 1.024 8 N CA 1.519 54.592 53.050 0.039 0.000 0.852 8 N CB 0.344 38.852 38.487 0.035 0.000 1.003 8 N HN 0.556 nan 8.380 nan 0.000 0.424 9 S N -1.074 114.648 115.700 0.037 0.000 2.625 9 S HA 0.620 5.099 4.470 0.016 0.000 0.271 9 S C -0.917 173.702 174.600 0.031 0.000 1.161 9 S CA -0.967 57.254 58.200 0.035 0.000 0.820 9 S CB 2.666 65.888 63.200 0.036 0.000 1.137 9 S HN 0.169 nan 8.310 nan 0.000 0.470 10 M N 1.433 121.046 119.600 0.022 0.000 2.322 10 M HA 0.474 4.963 4.480 0.016 0.000 0.285 10 M C -2.096 174.203 176.300 -0.002 0.000 1.119 10 M CA -0.176 55.130 55.300 0.010 0.000 0.953 10 M CB 1.962 34.556 32.600 -0.009 0.000 1.701 10 M HN 0.835 nan 8.290 nan 0.000 0.479 11 E N 2.409 122.619 120.200 0.018 0.000 2.221 11 E HA 0.795 5.154 4.350 0.016 0.000 0.268 11 E C -1.228 175.387 176.600 0.024 0.000 0.933 11 E CA -0.688 55.728 56.400 0.026 0.000 0.809 11 E CB 2.115 31.903 29.700 0.148 0.000 1.190 11 E HN 0.707 nan 8.360 nan 0.000 0.406 12 S N 1.588 117.295 115.700 0.011 0.000 2.552 12 S HA 0.354 4.833 4.470 0.016 0.000 0.272 12 S C -0.799 173.828 174.600 0.046 0.000 1.150 12 S CA -1.067 57.148 58.200 0.026 0.000 0.849 12 S CB 1.047 64.231 63.200 -0.026 0.000 1.113 12 S HN 0.317 nan 8.310 nan 0.000 0.458 13 N N 2.252 120.986 118.700 0.057 0.000 2.482 13 N HA 0.237 4.986 4.740 0.016 0.000 0.260 13 N C 0.222 175.737 175.510 0.008 0.000 1.236 13 N CA -0.252 52.828 53.050 0.050 0.000 0.938 13 N CB 0.465 38.973 38.487 0.035 0.000 1.128 13 N HN 0.889 nan 8.380 nan 0.000 0.448 14 E N 0.106 120.307 120.200 0.002 0.000 2.392 14 E HA 0.082 4.442 4.350 0.016 0.000 0.256 14 E C -0.489 176.101 176.600 -0.016 0.000 1.145 14 E CA -0.379 56.011 56.400 -0.016 0.000 0.929 14 E CB 0.487 30.174 29.700 -0.020 0.000 0.998 14 E HN 0.517 nan 8.360 nan 0.000 0.442 15 E N -0.858 119.331 120.200 -0.019 0.000 3.547 15 E HA -0.258 4.102 4.350 0.016 0.000 0.300 15 E C -0.786 175.806 176.600 -0.013 0.000 0.857 15 E CA 1.327 57.718 56.400 -0.015 0.000 1.039 15 E CB -0.863 28.829 29.700 -0.013 0.000 1.524 15 E HN 0.614 nan 8.360 nan 0.000 0.457 16 E N 0.245 120.435 120.200 -0.018 0.000 2.277 16 E HA 0.332 4.692 4.350 0.016 0.000 0.266 16 E C -2.537 174.039 176.600 -0.039 0.000 0.901 16 E CA -2.303 54.089 56.400 -0.014 0.000 0.782 16 E CB 1.959 31.658 29.700 -0.002 0.000 1.228 16 E HN -0.110 nan 8.360 nan 0.000 0.424 17 P HA 0.063 nan 4.420 nan 0.000 0.271 17 P C -0.628 176.567 177.300 -0.175 0.000 1.218 17 P CA -0.156 62.868 63.100 -0.127 0.000 0.780 17 P CB 0.767 32.411 31.700 -0.093 0.000 0.901 18 V N 3.857 123.576 119.914 -0.324 0.000 2.495 18 V HA 0.269 4.399 4.120 0.016 0.000 0.298 18 V C -0.291 175.506 176.094 -0.495 0.000 1.031 18 V CA -0.509 61.612 62.300 -0.300 0.000 0.871 18 V CB 1.041 32.692 31.823 -0.286 0.000 0.988 18 V HN 0.540 nan 8.190 nan 0.000 0.432 19 H N 4.593 123.551 119.070 -0.186 0.000 2.685 19 H HA 0.581 5.152 4.556 0.026 0.000 0.307 19 H C -0.670 174.546 175.328 -0.188 0.000 1.017 19 H CA -0.331 55.603 56.048 -0.190 0.000 1.237 19 H CB 1.061 30.750 29.762 -0.121 0.000 1.409 19 H HN 0.482 nan 8.280 nan 0.000 0.488 20 L N 6.356 127.456 121.223 -0.206 0.000 2.264 20 L HA 0.376 4.725 4.340 0.016 0.000 0.287 20 L C -2.274 174.584 176.870 -0.021 0.000 1.039 20 L CA -1.939 52.801 54.840 -0.167 0.000 0.829 20 L CB 0.982 42.822 42.059 -0.365 0.000 1.211 20 L HN 0.427 nan 8.230 nan 0.000 0.427 21 P HA 0.255 nan 4.420 nan 0.000 0.284 21 P C -1.107 176.366 177.300 0.289 0.000 1.258 21 P CA -0.651 62.547 63.100 0.163 0.000 0.824 21 P CB 2.017 33.767 31.700 0.083 0.000 1.038 22 c N 2.856 121.613 118.600 0.262 0.000 2.782 22 c HA 0.517 5.096 4.570 0.016 0.000 0.328 22 c C -1.197 172.869 174.090 -0.040 0.000 1.145 22 c CA -0.397 56.049 56.329 0.195 0.000 1.358 22 c CB 0.673 43.383 42.510 0.333 0.000 1.841 22 c HN 0.496 nan 8.230 nan 0.000 0.477 23 N N 2.688 121.341 118.700 -0.078 0.000 2.400 23 N HA 0.596 5.346 4.740 0.016 0.000 0.288 23 N C -1.058 174.353 175.510 -0.165 0.000 1.024 23 N CA -0.146 52.782 53.050 -0.204 0.000 0.894 23 N CB 1.042 39.481 38.487 -0.080 0.000 1.173 23 N HN 0.897 nan 8.380 nan 0.000 0.487 24 H N -2.428 116.659 119.070 0.030 0.000 2.661 24 H HA 0.248 4.813 4.556 0.014 0.000 0.243 24 H C 0.217 175.556 175.328 0.019 0.000 1.410 24 H CA -0.809 55.249 56.048 0.018 0.000 1.509 24 H CB -0.232 29.539 29.762 0.014 0.000 1.761 24 H HN 0.328 nan 8.280 nan 0.000 0.576 25 S N 0.424 116.161 115.700 0.062 0.000 2.522 25 S HA -0.124 4.355 4.470 0.016 0.000 0.227 25 S C 1.388 176.023 174.600 0.058 0.000 0.986 25 S CA 0.781 59.008 58.200 0.046 0.000 0.929 25 S CB -0.373 62.835 63.200 0.014 0.000 0.769 25 S HN 0.695 nan 8.310 nan 0.000 0.529 26 T N -0.711 113.883 114.554 0.066 0.000 3.145 26 T HA 0.405 4.764 4.350 0.016 0.000 0.255 26 T C 0.395 175.123 174.700 0.048 0.000 1.039 26 T CA -0.608 61.520 62.100 0.047 0.000 0.928 26 T CB -0.694 68.195 68.868 0.034 0.000 1.029 26 T HN 0.465 nan 8.240 nan 0.000 0.554 27 I N 2.854 123.469 120.570 0.074 0.000 2.752 27 I HA 0.085 4.264 4.170 0.016 0.000 0.289 27 I C 0.073 176.205 176.117 0.025 0.000 1.197 27 I CA 0.065 61.394 61.300 0.049 0.000 1.432 27 I CB 0.579 38.622 38.000 0.072 0.000 1.359 27 I HN 0.187 nan 8.210 nan 0.000 0.571 28 S N 5.177 120.882 115.700 0.007 0.000 2.585 28 S HA 0.140 4.620 4.470 0.016 0.000 0.273 28 S C 1.096 175.689 174.600 -0.011 0.000 1.339 28 S CA -0.093 58.108 58.200 0.001 0.000 1.028 28 S CB 1.350 64.550 63.200 0.000 0.000 0.906 28 S HN 0.891 nan 8.310 nan 0.000 0.528 29 G N 1.570 110.364 108.800 -0.010 0.000 3.270 29 G HA2 0.061 4.030 3.960 0.016 0.000 0.207 29 G HA3 0.061 4.030 3.960 0.016 0.000 0.207 29 G C -0.183 174.687 174.900 -0.049 0.000 1.249 29 G CA -0.057 45.030 45.100 -0.022 0.000 1.214 29 G HN 0.805 nan 8.290 nan 0.000 0.502 30 D N -2.378 117.980 120.400 -0.071 0.000 10.830 30 D HA -0.166 4.483 4.640 0.016 0.000 0.342 30 D C -0.449 175.806 176.300 -0.075 0.000 3.116 30 D CA 0.832 54.817 54.000 -0.026 0.000 2.688 30 D CB -0.270 40.516 40.800 -0.024 0.000 1.183 30 D HN 0.291 nan 8.370 nan 0.000 0.934 31 Y N 0.940 121.287 120.300 0.078 0.000 2.310 31 Y HA 0.380 4.938 4.550 0.014 0.000 0.326 31 Y C 0.988 176.988 175.900 0.166 0.000 1.151 31 Y CA -0.761 57.444 58.100 0.175 0.000 1.195 31 Y CB 0.892 39.572 38.460 0.367 0.000 1.210 31 Y HN 0.162 nan 8.280 nan 0.000 0.483 32 I N 4.020 124.758 120.570 0.280 0.000 2.315 32 I HA 0.213 4.392 4.170 0.016 0.000 0.291 32 I C -0.025 176.282 176.117 0.317 0.000 1.006 32 I CA -0.404 60.999 61.300 0.172 0.000 1.265 32 I CB 0.156 38.216 38.000 0.100 0.000 1.387 32 I HN 0.586 nan 8.210 nan 0.000 0.475 33 H N 4.557 123.699 119.070 0.120 0.000 2.569 33 H HA 0.363 4.930 4.556 0.018 0.000 0.357 33 H C -1.424 173.953 175.328 0.083 0.000 1.153 33 H CA -0.486 55.701 56.048 0.231 0.000 1.193 33 H CB 2.321 32.238 29.762 0.258 0.000 1.602 33 H HN 0.507 nan 8.280 nan 0.000 0.523 34 W N 2.164 123.597 121.300 0.221 0.000 2.656 34 W HA 0.338 5.016 4.660 0.029 0.000 0.327 34 W C -1.041 175.569 176.519 0.152 0.000 1.041 34 W CA -0.431 57.035 57.345 0.202 0.000 1.229 34 W CB 0.960 30.477 29.460 0.095 0.000 1.397 34 W HN 0.453 nan 8.180 nan 0.000 0.479 35 Y N 1.805 122.320 120.300 0.358 0.000 2.598 35 Y HA 0.694 5.258 4.550 0.024 0.000 0.340 35 Y C 0.243 176.355 175.900 0.352 0.000 1.038 35 Y CA -1.602 56.690 58.100 0.319 0.000 1.100 35 Y CB 2.147 40.795 38.460 0.313 0.000 1.281 35 Y HN 0.417 nan 8.280 nan 0.000 0.488 36 R N 0.750 121.451 120.500 0.336 0.000 2.740 36 R HA 0.642 4.991 4.340 0.016 0.000 0.273 36 R C -1.910 174.440 176.300 0.084 0.000 0.998 36 R CA -1.132 54.968 56.100 0.001 0.000 0.900 36 R CB 2.086 32.059 30.300 -0.546 0.000 1.223 36 R HN 0.671 nan 8.270 nan 0.000 0.466 37 Q N 2.682 122.483 119.800 0.000 0.000 2.303 37 Q HA 0.309 4.659 4.340 0.016 0.000 0.267 37 Q C -1.431 174.544 176.000 -0.041 0.000 1.011 37 Q CA -0.851 54.975 55.803 0.039 0.000 0.740 37 Q CB 1.537 30.348 28.738 0.121 0.000 1.250 37 Q HN 0.594 nan 8.270 nan 0.000 0.458 38 L N 5.369 126.572 121.223 -0.033 0.000 2.452 38 L HA 0.343 4.693 4.340 0.016 0.000 0.267 38 L C -2.059 174.810 176.870 -0.003 0.000 1.188 38 L CA -1.277 53.550 54.840 -0.023 0.000 0.821 38 L CB 0.095 42.149 42.059 -0.009 0.000 1.102 38 L HN 0.577 nan 8.230 nan 0.000 0.470 39 P HA -0.053 nan 4.420 nan 0.000 0.262 39 P C 0.310 177.616 177.300 0.011 0.000 1.182 39 P CA 0.407 63.513 63.100 0.010 0.000 0.761 39 P CB 0.564 32.274 31.700 0.016 0.000 0.795 40 S N 0.768 116.475 115.700 0.010 0.000 3.521 40 S HA -0.216 4.263 4.470 0.016 0.000 0.328 40 S C -0.103 174.502 174.600 0.009 0.000 1.165 40 S CA 1.143 59.349 58.200 0.009 0.000 0.941 40 S CB -1.517 61.692 63.200 0.014 0.000 0.951 40 S HN 0.634 nan 8.310 nan 0.000 0.539 41 Q N -0.498 119.307 119.800 0.008 0.000 2.451 41 Q HA 0.623 4.972 4.340 0.016 0.000 0.281 41 Q C 0.443 176.451 176.000 0.013 0.000 1.099 41 Q CA -0.494 55.317 55.803 0.013 0.000 0.806 41 Q CB 1.874 30.623 28.738 0.018 0.000 1.419 41 Q HN 0.381 nan 8.270 nan 0.000 0.427 42 G N 1.606 110.419 108.800 0.022 0.000 2.544 42 G HA2 0.315 4.284 3.960 0.016 0.000 0.242 42 G HA3 0.315 4.284 3.960 0.016 0.000 0.242 42 G C -2.352 172.587 174.900 0.064 0.000 1.247 42 G CA -0.572 44.546 45.100 0.030 0.000 0.840 42 G HN 0.278 nan 8.290 nan 0.000 0.578 43 P HA 0.159 nan 4.420 nan 0.000 0.270 43 P C -0.350 177.109 177.300 0.265 0.000 1.227 43 P CA 0.106 63.327 63.100 0.200 0.000 0.788 43 P CB 0.518 32.384 31.700 0.277 0.000 0.926 44 E N 0.166 120.551 120.200 0.309 0.000 2.321 44 E HA 0.252 4.611 4.350 0.016 0.000 0.278 44 E C -1.362 175.297 176.600 0.098 0.000 0.902 44 E CA -1.053 55.488 56.400 0.235 0.000 0.758 44 E CB 0.789 30.562 29.700 0.123 0.000 1.213 44 E HN 0.340 nan 8.360 nan 0.000 0.426 45 Y N 2.978 123.091 120.300 -0.312 0.000 2.610 45 Y HA 0.103 4.663 4.550 0.017 0.000 0.332 45 Y C -0.027 175.703 175.900 -0.285 0.000 1.201 45 Y CA 0.548 58.168 58.100 -0.801 0.000 1.465 45 Y CB 0.930 38.995 38.460 -0.658 0.000 1.283 45 Y HN 0.444 nan 8.280 nan 0.000 0.563 46 V N 6.437 125.824 119.914 -0.879 0.000 2.840 46 V HA 0.253 4.382 4.120 0.016 0.000 0.234 46 V C 0.081 175.662 176.094 -0.855 0.000 1.159 46 V CA 0.433 62.394 62.300 -0.565 0.000 1.194 46 V CB 0.247 31.967 31.823 -0.171 0.000 0.971 46 V HN 0.769 nan 8.190 nan 0.000 0.494 47 I N -0.803 119.207 120.570 -0.934 0.000 3.021 47 I HA 0.455 4.634 4.170 0.016 0.000 0.305 47 I C -2.083 173.946 176.117 -0.146 0.000 1.434 47 I CA -0.624 60.385 61.300 -0.485 0.000 0.969 47 I CB 2.441 40.321 38.000 -0.200 0.000 1.328 47 I HN 0.525 nan 8.210 nan 0.000 0.486 48 H N 2.880 121.913 119.070 -0.062 0.000 3.064 48 H HA 0.822 5.387 4.556 0.015 0.000 0.352 48 H C -1.614 173.735 175.328 0.034 0.000 1.260 48 H CA -0.371 55.607 56.048 -0.116 0.000 1.160 48 H CB 1.809 31.185 29.762 -0.642 0.000 1.879 48 H HN 0.837 nan 8.280 nan 0.000 0.544 49 G N 0.274 109.089 108.800 0.024 0.000 2.606 49 G HA2 0.417 4.386 3.960 0.016 0.000 0.300 49 G HA3 0.417 4.386 3.960 0.016 0.000 0.300 49 G C -1.172 173.813 174.900 0.142 0.000 1.360 49 G CA -0.198 44.921 45.100 0.032 0.000 0.783 49 G HN 0.659 nan 8.290 nan 0.000 0.484 50 L N -1.783 119.440 121.223 0.001 0.000 2.920 50 L HA 0.296 4.645 4.340 0.016 0.000 0.168 50 L C 2.520 179.347 176.870 -0.073 0.000 1.141 50 L CA 1.339 56.092 54.840 -0.144 0.000 0.859 50 L CB 0.422 42.238 42.059 -0.404 0.000 1.398 50 L HN 0.772 nan 8.230 nan 0.000 0.517 51 T N -2.894 111.629 114.554 -0.051 0.000 3.151 51 T HA 0.234 4.593 4.350 0.016 0.000 0.239 51 T C 0.918 175.620 174.700 0.003 0.000 0.979 51 T CA 0.411 62.499 62.100 -0.019 0.000 1.194 51 T CB -0.392 68.462 68.868 -0.025 0.000 0.982 51 T HN 0.385 nan 8.240 nan 0.000 0.428 55 V N 1.428 121.334 119.914 -0.013 0.000 2.581 55 V HA 0.626 4.755 4.120 0.016 0.000 0.303 55 V C -0.363 175.724 176.094 -0.012 0.000 1.041 55 V CA -0.763 61.522 62.300 -0.025 0.000 0.907 55 V CB 1.877 33.664 31.823 -0.059 0.000 0.994 55 V HN 0.541 nan 8.190 nan 0.000 0.442 56 N N 2.988 121.687 118.700 -0.001 0.000 2.284 56 N HA 0.546 5.295 4.740 0.016 0.000 0.300 56 N C -1.038 174.486 175.510 0.023 0.000 1.047 56 N CA -0.585 52.478 53.050 0.022 0.000 0.821 56 N CB 1.988 40.484 38.487 0.015 0.000 1.337 56 N HN 0.666 nan 8.380 nan 0.000 0.482 57 N N 0.188 118.917 118.700 0.048 0.000 2.577 57 N HA 0.417 5.166 4.740 0.016 0.000 0.285 57 N C -0.029 175.519 175.510 0.063 0.000 1.309 57 N CA -0.584 52.491 53.050 0.042 0.000 0.798 57 N CB 2.118 40.621 38.487 0.027 0.000 1.463 57 N HN 0.458 nan 8.380 nan 0.000 0.518 62 A N 1.140 123.945 122.820 -0.025 0.000 2.414 62 A HA 0.927 5.256 4.320 0.016 0.000 0.306 62 A C -0.799 176.685 177.584 -0.167 0.000 1.054 62 A CA -0.481 51.411 52.037 -0.242 0.000 0.724 62 A CB 1.864 20.739 19.000 -0.208 0.000 1.267 62 A HN 0.306 nan 8.150 nan 0.000 0.418 63 S N 0.035 115.550 115.700 -0.309 0.000 2.568 63 S HA 0.710 5.189 4.470 0.016 0.000 0.293 63 S C -1.300 173.177 174.600 -0.205 0.000 1.089 63 S CA -0.429 57.687 58.200 -0.140 0.000 0.945 63 S CB 1.540 64.739 63.200 -0.003 0.000 1.077 63 S HN 0.865 nan 8.310 nan 0.000 0.485 64 L N 2.628 123.780 121.223 -0.119 0.000 2.333 64 L HA 0.855 5.204 4.340 0.016 0.000 0.280 64 L C -0.683 176.171 176.870 -0.026 0.000 1.004 64 L CA -0.340 54.441 54.840 -0.097 0.000 0.820 64 L CB 1.071 43.109 42.059 -0.035 0.000 1.247 64 L HN 0.728 nan 8.230 nan 0.000 0.416 65 A N 6.542 129.359 122.820 -0.005 0.000 2.319 65 A HA 0.790 5.119 4.320 0.016 0.000 0.310 65 A C -0.906 176.722 177.584 0.074 0.000 1.152 65 A CA -0.396 51.659 52.037 0.031 0.000 0.783 65 A CB 0.395 19.410 19.000 0.025 0.000 1.184 65 A HN 0.659 nan 8.150 nan 0.000 0.474 66 I N 2.244 122.861 120.570 0.078 0.000 2.404 66 I HA 0.537 4.716 4.170 0.016 0.000 0.293 66 I C 0.890 177.054 176.117 0.078 0.000 0.992 66 I CA -0.500 60.866 61.300 0.110 0.000 1.149 66 I CB 1.957 40.022 38.000 0.109 0.000 1.315 66 I HN 0.716 nan 8.210 nan 0.000 0.446 67 A N 3.860 126.730 122.820 0.083 0.000 2.448 67 A HA 0.085 4.414 4.320 0.016 0.000 0.239 67 A C 1.335 178.948 177.584 0.047 0.000 1.080 67 A CA 0.007 52.075 52.037 0.052 0.000 0.779 67 A CB 0.287 19.311 19.000 0.040 0.000 1.026 67 A HN 0.884 nan 8.150 nan 0.000 0.499 68 E N 0.616 120.835 120.200 0.031 0.000 2.058 68 E HA -0.242 4.117 4.350 0.016 0.000 0.194 68 E C 1.109 177.725 176.600 0.027 0.000 0.997 68 E CA 2.301 58.716 56.400 0.024 0.000 0.801 68 E CB -0.219 29.491 29.700 0.016 0.000 0.746 68 E HN 0.768 nan 8.360 nan 0.000 0.450 69 D N -0.646 119.771 120.400 0.028 0.000 2.363 69 D HA -0.100 4.549 4.640 0.016 0.000 0.220 69 D C 0.353 176.682 176.300 0.048 0.000 0.994 69 D CA 0.448 54.465 54.000 0.030 0.000 0.890 69 D CB -0.139 40.675 40.800 0.022 0.000 0.906 69 D HN 0.285 nan 8.370 nan 0.000 0.530 70 R N -0.820 119.721 120.500 0.068 0.000 3.994 70 R HA -0.203 4.147 4.340 0.016 0.000 0.403 70 R C 0.803 177.219 176.300 0.192 0.000 1.126 70 R CA 1.221 57.393 56.100 0.121 0.000 1.143 70 R CB -1.940 28.412 30.300 0.086 0.000 1.695 70 R HN 0.344 nan 8.270 nan 0.000 0.555 71 K N 0.983 121.440 120.400 0.096 0.000 2.366 71 K HA -0.004 4.326 4.320 0.016 0.000 0.198 71 K C 0.898 177.381 176.600 -0.196 0.000 1.044 71 K CA 1.182 57.493 56.287 0.040 0.000 0.973 71 K CB 0.250 32.754 32.500 0.007 0.000 0.767 71 K HN 0.399 nan 8.250 nan 0.000 0.475 72 S N -0.547 115.038 115.700 -0.192 0.000 2.607 72 S HA 0.567 5.047 4.470 0.016 0.000 0.273 72 S C -0.645 173.935 174.600 -0.033 0.000 1.148 72 S CA -0.903 57.077 58.200 -0.367 0.000 0.833 72 S CB 2.169 65.272 63.200 -0.162 0.000 1.130 72 S HN 0.100 nan 8.310 nan 0.000 0.470 73 S N 0.013 115.764 115.700 0.084 0.000 2.705 73 S HA 0.890 5.370 4.470 0.016 0.000 0.280 73 S C -1.248 173.494 174.600 0.237 0.000 1.174 73 S CA -0.821 57.538 58.200 0.265 0.000 0.823 73 S CB 1.398 64.890 63.200 0.488 0.000 1.162 73 S HN 0.962 nan 8.310 nan 0.000 0.487 74 T N 1.531 116.181 114.554 0.161 0.000 2.971 74 T HA 0.510 4.869 4.350 0.016 0.000 0.304 74 T C -1.506 173.052 174.700 -0.238 0.000 1.038 74 T CA -0.443 61.666 62.100 0.015 0.000 1.007 74 T CB 1.348 70.227 68.868 0.018 0.000 1.055 74 T HN 0.679 nan 8.240 nan 0.000 0.451 75 L N 4.719 125.557 121.223 -0.643 0.000 2.261 75 L HA 0.582 4.932 4.340 0.016 0.000 0.289 75 L C -0.933 175.560 176.870 -0.628 0.000 1.059 75 L CA -0.298 53.979 54.840 -0.938 0.000 0.816 75 L CB -0.159 40.846 42.059 -1.758 0.000 1.191 75 L HN 0.594 nan 8.230 nan 0.000 0.431 76 I N 6.511 126.763 120.570 -0.530 0.000 2.307 76 I HA 0.277 4.457 4.170 0.016 0.000 0.289 76 I C -0.486 175.215 176.117 -0.693 0.000 1.021 76 I CA -0.440 60.506 61.300 -0.589 0.000 1.224 76 I CB 0.797 38.512 38.000 -0.475 0.000 1.376 76 I HN 0.417 nan 8.210 nan 0.000 0.470 77 L N 6.000 126.848 121.223 -0.625 0.000 2.276 77 L HA 0.336 4.685 4.340 0.016 0.000 0.286 77 L C 1.193 177.776 176.870 -0.478 0.000 1.061 77 L CA -0.617 53.911 54.840 -0.520 0.000 0.807 77 L CB 0.803 42.641 42.059 -0.368 0.000 1.177 77 L HN 0.621 nan 8.230 nan 0.000 0.429 78 H N 2.302 121.266 119.070 -0.176 0.000 2.294 78 H HA 0.075 4.616 4.556 -0.024 0.000 0.306 78 H C 0.671 175.934 175.328 -0.108 0.000 1.065 78 H CA 0.935 56.899 56.048 -0.140 0.000 1.343 78 H CB 0.361 30.063 29.762 -0.100 0.000 1.396 78 H HN 0.446 nan 8.280 nan 0.000 0.506 79 R N 1.355 121.876 120.500 0.035 0.000 2.402 79 R HA 0.443 4.792 4.340 0.016 0.000 0.290 79 R C -1.038 175.246 176.300 -0.027 0.000 1.321 79 R CA -0.372 55.728 56.100 0.000 0.000 1.283 79 R CB 0.432 30.739 30.300 0.013 0.000 1.111 79 R HN 0.133 nan 8.270 nan 0.000 0.578 80 A N 2.438 125.226 122.820 -0.054 0.000 2.454 80 A HA 0.266 4.595 4.320 0.016 0.000 0.260 80 A C 0.442 178.005 177.584 -0.035 0.000 1.106 80 A CA -0.021 51.980 52.037 -0.060 0.000 0.780 80 A CB 0.379 19.326 19.000 -0.089 0.000 1.044 80 A HN 0.721 nan 8.150 nan 0.000 0.498 81 T N 0.381 114.921 114.554 -0.023 0.000 2.937 81 T HA 0.539 4.898 4.350 0.016 0.000 0.283 81 T C 1.118 175.809 174.700 -0.015 0.000 1.012 81 T CA -0.740 61.351 62.100 -0.016 0.000 0.997 81 T CB 0.669 69.533 68.868 -0.007 0.000 1.136 81 T HN 0.320 nan 8.240 nan 0.000 0.551 82 L N -0.030 121.183 121.223 -0.017 0.000 2.083 82 L HA -0.022 4.327 4.340 0.016 0.000 0.209 82 L C 3.174 180.042 176.870 -0.004 0.000 1.083 82 L CA 1.164 55.994 54.840 -0.018 0.000 0.752 82 L CB -0.500 41.546 42.059 -0.021 0.000 0.899 82 L HN 0.674 nan 8.230 nan 0.000 0.433 83 R N -0.041 120.460 120.500 0.003 0.000 2.159 83 R HA -0.162 4.187 4.340 0.016 0.000 0.237 83 R C 1.391 177.707 176.300 0.027 0.000 1.131 83 R CA 1.189 57.297 56.100 0.013 0.000 0.982 83 R CB -0.311 29.997 30.300 0.012 0.000 0.868 83 R HN 0.424 nan 8.270 nan 0.000 0.453 84 D N 0.534 120.957 120.400 0.037 0.000 2.363 84 D HA -0.005 4.644 4.640 0.016 0.000 0.220 84 D C 0.114 176.495 176.300 0.136 0.000 0.994 84 D CA 0.305 54.359 54.000 0.091 0.000 0.890 84 D CB 0.084 40.925 40.800 0.068 0.000 0.906 84 D HN 0.134 nan 8.370 nan 0.000 0.530 85 A N 0.838 123.698 122.820 0.066 0.000 2.505 85 A HA 0.450 4.779 4.320 0.016 0.000 0.271 85 A C 0.382 178.005 177.584 0.064 0.000 1.112 85 A CA 0.410 52.484 52.037 0.061 0.000 0.781 85 A CB -0.038 18.965 19.000 0.005 0.000 1.059 85 A HN 0.191 nan 8.150 nan 0.000 0.508 86 A N 2.297 125.183 122.820 0.111 0.000 2.536 86 A HA 0.663 4.992 4.320 0.016 0.000 0.293 86 A C -0.946 176.629 177.584 -0.014 0.000 1.119 86 A CA -0.429 51.593 52.037 -0.026 0.000 0.654 86 A CB 0.478 19.334 19.000 -0.241 0.000 1.291 86 A HN 1.174 nan 8.150 nan 0.000 0.439 87 V N 0.459 120.284 119.914 -0.149 0.000 2.481 87 V HA 0.489 4.618 4.120 0.016 0.000 0.286 87 V C -1.237 174.623 176.094 -0.391 0.000 1.042 87 V CA -0.092 62.090 62.300 -0.196 0.000 0.928 87 V CB 0.757 32.432 31.823 -0.245 0.000 0.986 87 V HN 0.656 nan 8.190 nan 0.000 0.462 88 Y N 3.565 123.734 120.300 -0.218 0.000 2.328 88 Y HA 0.585 5.140 4.550 0.008 0.000 0.336 88 Y C -0.536 175.345 175.900 -0.032 0.000 0.960 88 Y CA -0.555 57.564 58.100 0.032 0.000 1.134 88 Y CB 1.544 40.130 38.460 0.210 0.000 1.166 88 Y HN 0.541 nan 8.280 nan 0.000 0.464 89 Y N 1.943 122.489 120.300 0.409 0.000 2.341 89 Y HA 0.443 5.001 4.550 0.015 0.000 0.337 89 Y C -0.129 175.673 175.900 -0.164 0.000 1.014 89 Y CA -0.935 57.274 58.100 0.181 0.000 1.111 89 Y CB 1.487 40.127 38.460 0.299 0.000 1.194 89 Y HN 0.576 nan 8.280 nan 0.000 0.462 90 c N 6.876 125.245 118.600 -0.385 0.000 2.251 90 c HA 0.768 5.347 4.570 0.016 0.000 0.323 90 c C -0.498 173.363 174.090 -0.382 0.000 1.241 90 c CA -0.700 55.065 56.329 -0.941 0.000 1.601 90 c CB -2.020 39.789 42.510 -1.169 0.000 2.251 90 c HN 0.756 nan 8.230 nan 0.000 0.488 91 I N 5.906 126.299 120.570 -0.295 0.000 2.569 91 I HA 0.410 4.590 4.170 0.016 0.000 0.296 91 I C -0.810 175.237 176.117 -0.118 0.000 1.028 91 I CA -0.644 60.547 61.300 -0.181 0.000 1.082 91 I CB 1.892 39.749 38.000 -0.238 0.000 1.264 91 I HN 0.275 nan 8.210 nan 0.000 0.429 92 L N 8.112 129.261 121.223 -0.123 0.000 2.426 92 L HA 0.385 4.735 4.340 0.016 0.000 0.255 92 L C -1.749 175.043 176.870 -0.129 0.000 1.080 92 L CA -1.549 53.240 54.840 -0.086 0.000 0.960 92 L CB 0.309 42.322 42.059 -0.076 0.000 1.326 92 L HN 0.312 nan 8.230 nan 0.000 0.441 93 P HA -0.121 nan 4.420 nan 0.000 0.216 93 P C 1.620 178.798 177.300 -0.202 0.000 1.150 93 P CA 1.292 64.217 63.100 -0.291 0.000 0.837 93 P CB 0.289 31.709 31.700 -0.467 0.000 0.786 94 L N -1.833 119.329 121.223 -0.102 0.000 2.376 94 L HA 0.088 4.437 4.340 0.016 0.000 0.219 94 L C 1.206 178.049 176.870 -0.046 0.000 1.133 94 L CA 0.538 55.350 54.840 -0.047 0.000 0.816 94 L CB -1.049 41.032 42.059 0.037 0.000 0.933 94 L HN -0.045 nan 8.230 nan 0.000 0.449 95 A N 0.668 123.453 122.820 -0.059 0.000 2.748 95 A HA -0.152 4.178 4.320 0.016 0.000 0.297 95 A C 1.360 178.930 177.584 -0.023 0.000 1.508 95 A CA 0.793 52.801 52.037 -0.050 0.000 0.799 95 A CB -1.990 16.970 19.000 -0.068 0.000 1.011 95 A HN 1.003 nan 8.150 nan 0.000 0.500 96 G N -2.418 106.376 108.800 -0.010 0.000 2.137 96 G HA2 0.351 4.320 3.960 0.016 0.000 0.237 96 G HA3 0.351 4.320 3.960 0.016 0.000 0.237 96 G C 1.034 175.937 174.900 0.005 0.000 1.002 96 G CA 0.844 45.944 45.100 -0.000 0.000 0.702 96 G HN 3.013 nan 8.290 nan 0.000 0.515 97 G N -1.627 107.179 108.800 0.009 0.000 2.207 97 G HA2 0.175 4.144 3.960 0.016 0.000 0.216 97 G HA3 0.175 4.144 3.960 0.016 0.000 0.216 97 G C 0.774 175.683 174.900 0.015 0.000 1.053 97 G CA 1.380 46.490 45.100 0.017 0.000 0.764 97 G HN 2.320 nan 8.290 nan 0.000 0.495 98 T N -4.158 110.400 114.554 0.006 0.000 3.087 98 T HA 0.665 5.024 4.350 0.016 0.000 0.283 98 T C 0.442 175.149 174.700 0.011 0.000 0.956 98 T CA 0.967 63.073 62.100 0.009 0.000 0.894 98 T CB 1.137 70.004 68.868 -0.001 0.000 1.160 98 T HN 1.202 nan 8.240 nan 0.000 0.532 99 S N 0.376 116.072 115.700 -0.008 0.000 2.579 99 S HA 0.712 5.192 4.470 0.016 0.000 0.272 99 S C -1.553 173.018 174.600 -0.049 0.000 1.141 99 S CA -0.977 57.191 58.200 -0.053 0.000 0.843 99 S CB 1.120 64.211 63.200 -0.182 0.000 1.122 99 S HN 0.456 nan 8.310 nan 0.000 0.468 103 K N 1.854 121.846 120.400 -0.680 0.000 2.511 103 K HA 0.234 4.563 4.320 0.016 0.000 0.280 103 K C -0.352 175.975 176.600 -0.455 0.000 1.008 103 K CA 0.047 56.017 56.287 -0.529 0.000 1.050 103 K CB 0.232 32.333 32.500 -0.666 0.000 0.889 103 K HN 0.140 nan 8.250 nan 0.000 0.484 104 L N 4.098 125.066 121.223 -0.425 0.000 2.292 104 L HA 0.228 4.577 4.340 0.016 0.000 0.284 104 L C -0.144 176.444 176.870 -0.469 0.000 1.065 104 L CA -0.616 53.872 54.840 -0.586 0.000 0.806 104 L CB 1.701 43.182 42.059 -0.963 0.000 1.175 104 L HN 0.720 nan 8.230 nan 0.000 0.431 105 T N 2.998 117.294 114.554 -0.430 0.000 2.821 105 T HA 0.292 4.651 4.350 0.016 0.000 0.307 105 T C 0.820 175.356 174.700 -0.274 0.000 1.034 105 T CA -0.354 61.601 62.100 -0.243 0.000 0.953 105 T CB 0.630 69.405 68.868 -0.155 0.000 0.968 105 T HN 0.248 nan 8.240 nan 0.000 0.462 106 F N 1.999 121.799 119.950 -0.250 0.000 2.031 106 F HA 0.108 4.642 4.527 0.013 0.000 0.295 106 F C 2.431 178.222 175.800 -0.014 0.000 1.133 106 F CA 1.828 59.636 58.000 -0.319 0.000 1.188 106 F CB -0.238 38.263 39.000 -0.832 0.000 0.974 106 F HN 0.671 nan 8.300 nan 0.000 0.473 107 G N -2.558 106.380 108.800 0.229 0.000 2.759 107 G HA2 0.112 4.082 3.960 0.016 0.000 0.197 107 G HA3 0.112 4.082 3.960 0.016 0.000 0.197 107 G C 0.121 175.196 174.900 0.292 0.000 1.067 107 G CA -0.077 45.141 45.100 0.197 0.000 0.742 107 G HN 0.031 nan 8.290 nan 0.000 0.651 108 Q N 1.081 121.044 119.800 0.271 0.000 2.381 108 Q HA 0.576 4.925 4.340 0.016 0.000 0.263 108 Q C -0.132 175.977 176.000 0.182 0.000 1.030 108 Q CA -0.419 55.517 55.803 0.221 0.000 0.772 108 Q CB 1.576 30.386 28.738 0.120 0.000 1.232 108 Q HN 0.275 nan 8.270 nan 0.000 0.476 109 G N 0.683 109.535 108.800 0.087 0.000 3.016 109 G HA2 0.596 4.566 3.960 0.016 0.000 0.270 109 G HA3 0.596 4.566 3.960 0.016 0.000 0.270 109 G C -0.833 174.036 174.900 -0.053 0.000 1.352 109 G CA -0.449 44.592 45.100 -0.098 0.000 1.060 109 G HN 0.325 nan 8.290 nan 0.000 0.538 110 T N 1.703 116.251 114.554 -0.010 0.000 2.743 110 T HA 0.346 4.706 4.350 0.016 0.000 0.292 110 T C 0.481 175.215 174.700 0.057 0.000 0.972 110 T CA -0.147 61.988 62.100 0.057 0.000 0.967 110 T CB 0.635 69.576 68.868 0.122 0.000 0.926 110 T HN 0.253 nan 8.240 nan 0.000 0.459 111 I N 4.303 124.892 120.570 0.031 0.000 2.581 111 I HA 0.041 4.220 4.170 0.016 0.000 0.285 111 I C 0.337 176.497 176.117 0.072 0.000 1.129 111 I CA -0.473 60.851 61.300 0.040 0.000 1.397 111 I CB 0.119 38.135 38.000 0.027 0.000 1.399 111 I HN 0.348 nan 8.210 nan 0.000 0.537 112 L N 7.785 129.089 121.223 0.135 0.000 2.410 112 L HA 0.213 4.563 4.340 0.016 0.000 0.273 112 L C 0.206 177.077 176.870 0.002 0.000 1.152 112 L CA 0.811 55.702 54.840 0.085 0.000 0.855 112 L CB 0.853 43.018 42.059 0.177 0.000 1.129 112 L HN 0.535 nan 8.230 nan 0.000 0.463 113 T N 4.449 118.959 114.554 -0.074 0.000 2.812 113 T HA 0.536 4.896 4.350 0.016 0.000 0.282 113 T C -0.748 173.781 174.700 -0.286 0.000 0.990 113 T CA -0.427 61.563 62.100 -0.183 0.000 0.960 113 T CB 1.420 70.143 68.868 -0.243 0.000 0.948 113 T HN 0.290 nan 8.240 nan 0.000 0.438 114 V N 4.360 124.128 119.914 -0.243 0.000 2.370 114 V HA 0.352 4.481 4.120 0.016 0.000 0.283 114 V C -0.302 175.652 176.094 -0.232 0.000 1.023 114 V CA -0.842 61.339 62.300 -0.199 0.000 0.857 114 V CB 0.613 32.384 31.823 -0.086 0.000 0.985 114 V HN 0.886 nan 8.190 nan 0.000 0.443 115 H N 5.859 124.920 119.070 -0.014 0.000 2.473 115 H HA 0.397 4.963 4.556 0.017 0.000 0.327 115 H C -2.316 172.984 175.328 -0.047 0.000 1.105 115 H CA -1.814 54.218 56.048 -0.025 0.000 1.280 115 H CB 1.583 31.336 29.762 -0.015 0.000 1.450 115 H HN 0.460 nan 8.280 nan 0.000 0.492 116 P HA -0.048 nan 4.420 nan 0.000 0.275 116 P C -0.455 176.818 177.300 -0.045 0.000 1.228 116 P CA -0.402 62.679 63.100 -0.032 0.000 0.786 116 P CB 0.840 32.481 31.700 -0.098 0.000 0.927 117 N N 2.966 121.629 118.700 -0.062 0.000 2.895 117 N HA 0.107 4.857 4.740 0.016 0.000 0.277 117 N C -0.067 175.380 175.510 -0.106 0.000 1.185 117 N CA -0.110 52.901 53.050 -0.064 0.000 1.106 117 N CB -0.191 38.269 38.487 -0.045 0.000 1.422 117 N HN 0.283 nan 8.380 nan 0.000 0.521 118 I N 1.835 122.329 120.570 -0.126 0.000 2.453 118 I HA -0.029 4.151 4.170 0.016 0.000 0.300 118 I C 1.663 177.722 176.117 -0.097 0.000 1.159 118 I CA 0.425 61.630 61.300 -0.159 0.000 1.379 118 I CB 0.077 37.966 38.000 -0.185 0.000 1.460 118 I HN 0.352 nan 8.210 nan 0.000 0.601 119 Q N 4.113 123.864 119.800 -0.081 0.000 2.311 119 Q HA -0.004 4.345 4.340 0.016 0.000 0.203 119 Q C -0.077 175.909 176.000 -0.023 0.000 0.954 119 Q CA 0.836 56.614 55.803 -0.041 0.000 0.885 119 Q CB 0.490 29.211 28.738 -0.029 0.000 0.963 119 Q HN 0.581 nan 8.270 nan 0.000 0.471 120 N N 2.066 120.752 118.700 -0.023 0.000 2.904 120 N HA 0.263 5.012 4.740 0.016 0.000 0.257 120 N C -2.634 172.881 175.510 0.008 0.000 1.363 120 N CA -1.033 52.023 53.050 0.010 0.000 0.856 120 N CB 1.311 39.827 38.487 0.048 0.000 1.166 120 N HN 0.166 nan 8.380 nan 0.000 0.499 121 P HA 0.177 nan 4.420 nan 0.000 0.271 121 P C -0.423 176.893 177.300 0.027 0.000 1.216 121 P CA 0.147 63.245 63.100 -0.003 0.000 0.776 121 P CB 1.362 33.067 31.700 0.008 0.000 0.881 122 D N 2.477 122.899 120.400 0.036 0.000 2.945 122 D HA 0.195 4.844 4.640 0.016 0.000 0.340 122 D C -2.475 173.867 176.300 0.069 0.000 1.240 122 D CA -1.745 52.290 54.000 0.058 0.000 0.749 122 D CB 0.389 41.236 40.800 0.078 0.000 1.217 122 D HN 0.175 nan 8.370 nan 0.000 0.514 123 P HA 0.345 nan 4.420 nan 0.000 0.267 123 P C -0.849 176.478 177.300 0.045 0.000 1.205 123 P CA -0.068 63.087 63.100 0.093 0.000 0.765 123 P CB 1.254 33.063 31.700 0.182 0.000 0.828 124 A N 3.142 125.940 122.820 -0.035 0.000 2.566 124 A HA 0.517 4.846 4.320 0.016 0.000 0.297 124 A C -1.251 176.071 177.584 -0.437 0.000 1.059 124 A CA -0.580 51.253 52.037 -0.340 0.000 0.691 124 A CB 1.403 20.164 19.000 -0.399 0.000 1.282 124 A HN 0.239 nan 8.150 nan 0.000 0.401 125 V N 2.676 122.171 119.914 -0.698 0.000 2.347 125 V HA 0.500 4.629 4.120 0.016 0.000 0.280 125 V C -1.080 174.779 176.094 -0.392 0.000 1.021 125 V CA -0.290 61.779 62.300 -0.384 0.000 0.847 125 V CB 0.430 32.109 31.823 -0.241 0.000 0.990 125 V HN 0.735 nan 8.190 nan 0.000 0.444 126 Y N 2.302 122.648 120.300 0.076 0.000 2.487 126 Y HA 0.573 5.132 4.550 0.015 0.000 0.337 126 Y C 0.292 176.263 175.900 0.119 0.000 1.076 126 Y CA -0.801 57.345 58.100 0.076 0.000 1.115 126 Y CB 1.592 40.104 38.460 0.087 0.000 1.235 126 Y HN 0.529 nan 8.280 nan 0.000 0.468 127 Q N 1.896 121.862 119.800 0.276 0.000 2.293 127 Q HA 0.625 4.975 4.340 0.016 0.000 0.261 127 Q C -2.055 174.047 176.000 0.170 0.000 0.960 127 Q CA -0.876 55.049 55.803 0.203 0.000 0.882 127 Q CB 1.076 29.901 28.738 0.146 0.000 1.275 127 Q HN 0.628 nan 8.270 nan 0.000 0.445 128 L N 3.622 124.939 121.223 0.156 0.000 2.349 128 L HA 0.528 4.878 4.340 0.016 0.000 0.278 128 L C -0.410 176.514 176.870 0.089 0.000 0.996 128 L CA -0.223 54.682 54.840 0.108 0.000 0.825 128 L CB 1.817 43.938 42.059 0.104 0.000 1.243 128 L HN 0.565 nan 8.230 nan 0.000 0.412 129 R N 0.656 121.195 120.500 0.064 0.000 2.500 129 R HA 0.324 4.673 4.340 0.016 0.000 0.277 129 R C -0.724 175.593 176.300 0.029 0.000 1.026 129 R CA -1.029 55.102 56.100 0.051 0.000 1.058 129 R CB 1.079 31.406 30.300 0.046 0.000 1.078 129 R HN 0.494 nan 8.270 nan 0.000 0.509 130 D N 0.339 120.751 120.400 0.019 0.000 2.424 130 D HA -0.058 4.591 4.640 0.016 0.000 0.244 130 D C 1.000 177.300 176.300 -0.000 0.000 1.134 130 D CA 0.346 54.346 54.000 -0.001 0.000 0.881 130 D CB 1.047 41.841 40.800 -0.010 0.000 1.191 130 D HN 0.499 nan 8.370 nan 0.000 0.445 131 S N 3.103 118.798 115.700 -0.008 0.000 2.442 131 S HA -0.155 4.324 4.470 0.016 0.000 0.236 131 S C 1.480 176.077 174.600 -0.006 0.000 1.007 131 S CA 0.964 59.160 58.200 -0.006 0.000 0.965 131 S CB 0.102 63.296 63.200 -0.010 0.000 0.773 131 S HN 0.557 nan 8.310 nan 0.000 0.504 132 K N 0.424 120.819 120.400 -0.008 0.000 2.363 132 K HA 0.321 4.651 4.320 0.016 0.000 0.215 132 K C 0.130 176.728 176.600 -0.003 0.000 1.179 132 K CA 0.222 56.505 56.287 -0.007 0.000 0.856 132 K CB 0.482 32.975 32.500 -0.011 0.000 1.371 132 K HN 0.231 nan 8.250 nan 0.000 0.455 133 S N 0.496 116.193 115.700 -0.006 0.000 2.585 133 S HA 0.020 4.499 4.470 0.016 0.000 0.273 133 S C 0.726 175.330 174.600 0.007 0.000 1.339 133 S CA -0.365 57.835 58.200 -0.001 0.000 1.028 133 S CB 1.604 64.800 63.200 -0.006 0.000 0.906 133 S HN 0.296 nan 8.310 nan 0.000 0.528 134 S N 1.032 116.739 115.700 0.012 0.000 2.329 134 S HA -0.111 4.368 4.470 0.016 0.000 0.215 134 S C 1.513 176.129 174.600 0.026 0.000 1.031 134 S CA 1.007 59.218 58.200 0.018 0.000 0.985 134 S CB -0.440 62.770 63.200 0.017 0.000 0.917 134 S HN 0.746 nan 8.310 nan 0.000 0.441 135 D N 1.085 121.503 120.400 0.029 0.000 2.087 135 D HA -0.050 4.599 4.640 0.016 0.000 0.192 135 D C 0.440 176.771 176.300 0.052 0.000 0.993 135 D CA 0.837 54.861 54.000 0.042 0.000 0.828 135 D CB -0.259 40.565 40.800 0.041 0.000 0.968 135 D HN 0.429 nan 8.370 nan 0.000 0.448 136 K N 0.798 121.222 120.400 0.039 0.000 2.543 136 K HA 0.038 4.367 4.320 0.016 0.000 0.279 136 K C 0.048 176.685 176.600 0.062 0.000 1.001 136 K CA 0.400 56.711 56.287 0.040 0.000 1.088 136 K CB 0.647 33.146 32.500 -0.001 0.000 0.863 136 K HN -0.072 nan 8.250 nan 0.000 0.488 137 S N 1.573 117.335 115.700 0.103 0.000 2.579 137 S HA 0.606 5.085 4.470 0.016 0.000 0.272 137 S C -1.543 173.181 174.600 0.207 0.000 1.141 137 S CA -0.829 57.457 58.200 0.143 0.000 0.843 137 S CB 1.699 65.001 63.200 0.171 0.000 1.122 137 S HN 0.256 nan 8.310 nan 0.000 0.468 138 V N 1.734 121.780 119.914 0.222 0.000 2.971 138 V HA 0.543 4.673 4.120 0.016 0.000 0.309 138 V C -0.911 175.382 176.094 0.331 0.000 1.130 138 V CA -0.615 61.865 62.300 0.299 0.000 0.964 138 V CB 1.917 33.850 31.823 0.182 0.000 1.029 138 V HN 1.087 nan 8.190 nan 0.000 0.427 139 c N 4.811 123.671 118.600 0.434 0.000 2.351 139 c HA 0.729 5.308 4.570 0.016 0.000 0.326 139 c C -0.258 174.137 174.090 0.507 0.000 1.272 139 c CA -0.689 55.900 56.329 0.433 0.000 1.650 139 c CB 0.799 43.576 42.510 0.446 0.000 2.257 139 c HN 0.687 nan 8.230 nan 0.000 0.505 140 L N 4.233 125.716 121.223 0.433 0.000 2.342 140 L HA 0.582 4.931 4.340 0.016 0.000 0.276 140 L C -0.919 176.146 176.870 0.325 0.000 0.997 140 L CA -0.163 54.918 54.840 0.402 0.000 0.838 140 L CB 0.444 42.707 42.059 0.340 0.000 1.224 140 L HN 0.631 nan 8.230 nan 0.000 0.416 141 F N 4.948 124.895 119.950 -0.005 0.000 2.371 141 F HA 0.682 5.219 4.527 0.017 0.000 0.363 141 F C -0.043 175.822 175.800 0.109 0.000 1.122 141 F CA -0.052 57.779 58.000 -0.281 0.000 1.129 141 F CB 0.849 39.144 39.000 -1.176 0.000 1.173 141 F HN 0.570 nan 8.300 nan 0.000 0.489 142 T N 3.510 118.006 114.554 -0.097 0.000 2.841 142 T HA 0.396 4.755 4.350 0.016 0.000 0.296 142 T C -0.751 173.835 174.700 -0.189 0.000 1.166 142 T CA -0.283 61.740 62.100 -0.129 0.000 1.007 142 T CB 1.130 70.037 68.868 0.065 0.000 1.253 142 T HN 0.536 nan 8.240 nan 0.000 0.511 143 D N -0.171 120.041 120.400 -0.314 0.000 3.076 143 D HA -0.134 4.515 4.640 0.016 0.000 0.218 143 D C -0.117 176.050 176.300 -0.221 0.000 1.156 143 D CA 1.512 55.389 54.000 -0.205 0.000 0.921 143 D CB -2.158 38.658 40.800 0.027 0.000 1.113 143 D HN 0.510 nan 8.370 nan 0.000 0.418 144 F N 0.528 120.287 119.950 -0.319 0.000 2.382 144 F HA 0.480 5.017 4.527 0.017 0.000 0.331 144 F C 1.050 176.741 175.800 -0.182 0.000 1.121 144 F CA -1.226 56.614 58.000 -0.266 0.000 1.183 144 F CB 0.602 39.349 39.000 -0.422 0.000 1.207 144 F HN -0.148 nan 8.300 nan 0.000 0.555 145 D N 0.503 120.935 120.400 0.053 0.000 2.433 145 D HA 0.097 4.747 4.640 0.016 0.000 0.255 145 D C 0.589 176.909 176.300 0.034 0.000 1.226 145 D CA -0.549 53.433 54.000 -0.029 0.000 1.015 145 D CB 1.044 41.832 40.800 -0.019 0.000 1.091 145 D HN 0.556 nan 8.370 nan 0.000 0.527 146 S N -0.721 114.941 115.700 -0.063 0.000 2.515 146 S HA -0.104 4.376 4.470 0.016 0.000 0.231 146 S C 1.592 176.090 174.600 -0.170 0.000 0.987 146 S CA 0.355 58.462 58.200 -0.156 0.000 0.936 146 S CB -0.113 62.904 63.200 -0.305 0.000 0.766 146 S HN 0.410 nan 8.310 nan 0.000 0.528 147 Q N 0.989 120.752 119.800 -0.063 0.000 2.297 147 Q HA 0.040 4.389 4.340 0.016 0.000 0.204 147 Q C 0.370 176.376 176.000 0.010 0.000 0.962 147 Q CA 0.695 56.474 55.803 -0.038 0.000 0.879 147 Q CB -0.511 28.221 28.738 -0.011 0.000 0.947 147 Q HN 0.364 nan 8.270 nan 0.000 0.462 148 T N 2.783 117.382 114.554 0.075 0.000 2.761 148 T HA 0.204 4.563 4.350 0.016 0.000 0.296 148 T C 0.108 174.837 174.700 0.049 0.000 0.934 148 T CA -0.416 61.718 62.100 0.056 0.000 1.091 148 T CB 0.372 69.252 68.868 0.021 0.000 0.896 148 T HN 0.042 nan 8.240 nan 0.000 0.515 149 N N 2.022 120.737 118.700 0.025 0.000 2.473 149 N HA 0.454 5.203 4.740 0.016 0.000 0.291 149 N C -0.781 174.750 175.510 0.036 0.000 1.083 149 N CA -0.619 52.461 53.050 0.050 0.000 0.951 149 N CB 1.460 39.977 38.487 0.049 0.000 1.164 149 N HN 0.259 nan 8.380 nan 0.000 0.480 150 V N 1.180 121.144 119.914 0.083 0.000 2.357 150 V HA 0.309 4.438 4.120 0.016 0.000 0.284 150 V C 0.258 176.420 176.094 0.114 0.000 1.018 150 V CA -0.646 61.726 62.300 0.120 0.000 0.841 150 V CB 1.109 33.055 31.823 0.204 0.000 0.991 150 V HN 0.566 nan 8.190 nan 0.000 0.437 151 S N 4.107 119.860 115.700 0.088 0.000 2.586 151 S HA 0.351 4.830 4.470 0.016 0.000 0.274 151 S C 0.024 174.649 174.600 0.042 0.000 1.281 151 S CA -0.679 57.553 58.200 0.054 0.000 1.035 151 S CB 0.875 64.091 63.200 0.026 0.000 0.962 151 S HN 0.710 nan 8.310 nan 0.000 0.512 152 Q N 1.700 121.511 119.800 0.019 0.000 2.373 152 Q HA 0.171 4.520 4.340 0.016 0.000 0.255 152 Q C 0.295 176.262 176.000 -0.056 0.000 0.980 152 Q CA -0.154 55.639 55.803 -0.015 0.000 0.882 152 Q CB 0.436 29.165 28.738 -0.016 0.000 1.249 152 Q HN 0.779 nan 8.270 nan 0.000 0.438 153 S N 0.427 116.062 115.700 -0.108 0.000 2.565 153 S HA 0.147 4.627 4.470 0.016 0.000 0.276 153 S C 0.637 175.157 174.600 -0.133 0.000 1.326 153 S CA -0.646 57.470 58.200 -0.140 0.000 1.045 153 S CB 0.695 63.766 63.200 -0.214 0.000 0.918 153 S HN 0.632 nan 8.310 nan 0.000 0.505 154 K N 0.194 120.527 120.400 -0.111 0.000 2.444 154 K HA 0.193 4.523 4.320 0.016 0.000 0.193 154 K C -0.449 176.081 176.600 -0.117 0.000 1.024 154 K CA -0.119 56.109 56.287 -0.098 0.000 1.077 154 K CB -0.120 32.339 32.500 -0.069 0.000 0.833 154 K HN 0.563 nan 8.250 nan 0.000 0.517 155 D N 0.396 120.702 120.400 -0.156 0.000 2.256 155 D HA 0.173 4.822 4.640 0.016 0.000 0.240 155 D C 0.251 176.396 176.300 -0.258 0.000 1.062 155 D CA -0.472 53.424 54.000 -0.174 0.000 0.832 155 D CB 1.883 42.588 40.800 -0.158 0.000 1.135 155 D HN -0.028 nan 8.370 nan 0.000 0.484 156 S N 2.242 117.806 115.700 -0.227 0.000 2.383 156 S HA -0.164 4.316 4.470 0.016 0.000 0.229 156 S C 0.720 175.061 174.600 -0.433 0.000 1.030 156 S CA 1.192 59.226 58.200 -0.277 0.000 1.002 156 S CB -0.127 62.975 63.200 -0.164 0.000 0.829 156 S HN 0.609 nan 8.310 nan 0.000 0.467 157 D N 0.188 120.380 120.400 -0.346 0.000 2.339 157 D HA 0.161 4.811 4.640 0.016 0.000 0.217 157 D C -0.446 175.577 176.300 -0.461 0.000 1.050 157 D CA 0.169 53.974 54.000 -0.326 0.000 0.856 157 D CB 0.385 41.097 40.800 -0.147 0.000 0.922 157 D HN 0.133 nan 8.370 nan 0.000 0.518 158 V N 1.231 120.788 119.914 -0.594 0.000 2.417 158 V HA 0.301 4.430 4.120 0.016 0.000 0.291 158 V C -0.947 174.662 176.094 -0.808 0.000 1.024 158 V CA -0.897 61.031 62.300 -0.620 0.000 0.861 158 V CB 0.949 32.533 31.823 -0.397 0.000 0.985 158 V HN 0.016 nan 8.190 nan 0.000 0.436 159 Y N 5.075 124.902 120.300 -0.787 0.000 2.334 159 Y HA 0.652 5.211 4.550 0.015 0.000 0.336 159 Y C 0.126 175.561 175.900 -0.776 0.000 0.960 159 Y CA -0.569 56.975 58.100 -0.927 0.000 1.164 159 Y CB 1.347 38.792 38.460 -1.693 0.000 1.155 159 Y HN 0.443 nan 8.280 nan 0.000 0.478 160 I N 3.793 124.167 120.570 -0.326 0.000 2.410 160 I HA 0.275 4.454 4.170 0.016 0.000 0.286 160 I C 0.150 176.271 176.117 0.007 0.000 1.009 160 I CA -0.838 60.372 61.300 -0.150 0.000 1.111 160 I CB 1.883 39.789 38.000 -0.156 0.000 1.262 160 I HN 0.585 nan 8.210 nan 0.000 0.443 161 T N 0.815 115.458 114.554 0.148 0.000 2.849 161 T HA 0.205 4.564 4.350 0.016 0.000 0.284 161 T C 0.055 174.886 174.700 0.218 0.000 1.004 161 T CA -0.648 61.575 62.100 0.205 0.000 1.021 161 T CB 1.617 70.660 68.868 0.291 0.000 1.013 161 T HN 0.411 nan 8.240 nan 0.000 0.527 162 D N 0.495 121.007 120.400 0.186 0.000 2.371 162 D HA 0.143 4.792 4.640 0.016 0.000 0.242 162 D C 0.301 176.734 176.300 0.222 0.000 1.218 162 D CA -0.357 53.753 54.000 0.183 0.000 0.945 162 D CB 0.774 41.658 40.800 0.141 0.000 1.137 162 D HN 0.732 nan 8.370 nan 0.000 0.464 163 K N -0.540 120.000 120.400 0.233 0.000 2.350 163 K HA 0.300 4.629 4.320 0.016 0.000 0.279 163 K C -0.254 176.447 176.600 0.169 0.000 1.027 163 K CA -0.436 56.006 56.287 0.258 0.000 0.969 163 K CB 1.024 33.730 32.500 0.343 0.000 0.954 163 K HN 0.132 nan 8.250 nan 0.000 0.474 164 T N 1.661 116.292 114.554 0.129 0.000 2.893 164 T HA 0.319 4.678 4.350 0.016 0.000 0.293 164 T C -1.152 173.561 174.700 0.022 0.000 1.027 164 T CA -0.800 61.347 62.100 0.078 0.000 0.988 164 T CB 1.354 70.274 68.868 0.086 0.000 1.043 164 T HN 0.389 nan 8.240 nan 0.000 0.461 165 V N 5.789 125.706 119.914 0.005 0.000 2.432 165 V HA 0.473 4.602 4.120 0.016 0.000 0.275 165 V C 0.081 176.159 176.094 -0.027 0.000 1.043 165 V CA -0.937 61.342 62.300 -0.035 0.000 0.925 165 V CB 1.294 33.096 31.823 -0.035 0.000 0.985 165 V HN 0.699 nan 8.190 nan 0.000 0.466 166 L N 4.143 125.338 121.223 -0.047 0.000 2.325 166 L HA 0.638 4.987 4.340 0.016 0.000 0.279 166 L C -0.782 176.075 176.870 -0.022 0.000 1.054 166 L CA 0.128 54.958 54.840 -0.016 0.000 0.804 166 L CB 1.665 43.723 42.059 -0.001 0.000 1.200 166 L HN 0.750 nan 8.230 nan 0.000 0.436 167 D N 4.838 125.241 120.400 0.006 0.000 2.358 167 D HA 0.269 4.918 4.640 0.016 0.000 0.253 167 D C -0.679 175.647 176.300 0.042 0.000 1.288 167 D CA -0.231 53.776 54.000 0.010 0.000 0.950 167 D CB 0.719 41.517 40.800 -0.003 0.000 1.197 167 D HN 0.408 nan 8.370 nan 0.000 0.550 168 M N 3.478 123.131 119.600 0.087 0.000 2.497 168 M HA 0.291 4.781 4.480 0.016 0.000 0.336 168 M C 1.428 177.773 176.300 0.075 0.000 1.378 168 M CA -0.171 55.184 55.300 0.091 0.000 1.375 168 M CB 0.912 33.593 32.600 0.135 0.000 1.337 168 M HN 0.103 nan 8.290 nan 0.000 0.461 169 R N 0.108 120.634 120.500 0.043 0.000 2.280 169 R HA -0.071 4.278 4.340 0.016 0.000 0.207 169 R C 2.169 178.487 176.300 0.029 0.000 1.043 169 R CA 1.269 57.388 56.100 0.032 0.000 1.006 169 R CB -0.081 30.231 30.300 0.020 0.000 0.885 169 R HN 0.740 nan 8.270 nan 0.000 0.467 170 S N 0.171 115.888 115.700 0.028 0.000 2.387 170 S HA -0.062 4.417 4.470 0.016 0.000 0.226 170 S C 1.797 176.410 174.600 0.022 0.000 1.026 170 S CA 0.781 58.992 58.200 0.017 0.000 0.972 170 S CB 0.062 63.267 63.200 0.007 0.000 0.814 170 S HN 0.206 nan 8.310 nan 0.000 0.477 171 M N 1.026 120.649 119.600 0.039 0.000 2.371 171 M HA 0.241 4.730 4.480 0.016 0.000 0.246 171 M C -0.022 176.336 176.300 0.097 0.000 1.103 171 M CA 0.188 55.518 55.300 0.050 0.000 1.010 171 M CB 0.030 32.645 32.600 0.025 0.000 1.457 171 M HN 0.123 nan 8.290 nan 0.000 0.486 172 D N 1.462 121.914 120.400 0.087 0.000 2.697 172 D HA -0.242 4.407 4.640 0.016 0.000 0.238 172 D C -1.294 175.082 176.300 0.126 0.000 1.152 172 D CA 0.706 54.752 54.000 0.077 0.000 0.666 172 D CB -0.938 39.889 40.800 0.046 0.000 1.037 172 D HN 0.337 nan 8.370 nan 0.000 0.423 173 F N 0.768 120.704 119.950 -0.024 0.000 2.477 173 F HA 0.508 5.045 4.527 0.017 0.000 0.335 173 F C -0.122 175.656 175.800 -0.036 0.000 1.130 173 F CA -0.733 57.249 58.000 -0.030 0.000 0.948 173 F CB 1.046 40.028 39.000 -0.031 0.000 1.154 173 F HN -0.213 nan 8.300 nan 0.000 0.439 174 K N 3.423 123.491 120.400 -0.553 0.000 2.208 174 K HA 0.788 5.117 4.320 0.016 0.000 0.247 174 K C -1.175 175.039 176.600 -0.645 0.000 0.953 174 K CA -0.912 55.129 56.287 -0.411 0.000 0.837 174 K CB 2.066 34.409 32.500 -0.262 0.000 1.131 174 K HN 0.628 nan 8.250 nan 0.000 0.431 175 S N 0.918 116.412 115.700 -0.343 0.000 2.535 175 S HA 0.405 4.884 4.470 0.016 0.000 0.272 175 S C -1.102 173.326 174.600 -0.287 0.000 1.149 175 S CA -1.213 56.795 58.200 -0.320 0.000 0.888 175 S CB 1.003 64.136 63.200 -0.111 0.000 1.110 175 S HN 0.453 nan 8.310 nan 0.000 0.463 176 N N 1.649 120.061 118.700 -0.481 0.000 2.515 176 N HA 0.760 5.509 4.740 0.016 0.000 0.279 176 N C -0.411 174.728 175.510 -0.618 0.000 1.164 176 N CA -0.186 52.493 53.050 -0.619 0.000 0.982 176 N CB 1.633 39.457 38.487 -1.105 0.000 1.170 176 N HN 0.990 nan 8.380 nan 0.000 0.474 177 S N -1.333 114.205 115.700 -0.270 0.000 2.552 177 S HA 0.803 5.282 4.470 0.016 0.000 0.272 177 S C -1.557 173.191 174.600 0.247 0.000 1.150 177 S CA -1.053 57.155 58.200 0.012 0.000 0.849 177 S CB 1.376 64.601 63.200 0.042 0.000 1.113 177 S HN 0.673 nan 8.310 nan 0.000 0.458 178 A N 1.274 124.307 122.820 0.356 0.000 2.414 178 A HA 0.848 5.177 4.320 0.016 0.000 0.306 178 A C -0.961 176.947 177.584 0.540 0.000 1.054 178 A CA -0.841 51.461 52.037 0.442 0.000 0.724 178 A CB 1.703 21.031 19.000 0.547 0.000 1.267 178 A HN 1.187 nan 8.150 nan 0.000 0.418 179 V N 0.920 121.151 119.914 0.528 0.000 2.547 179 V HA 0.784 4.913 4.120 0.016 0.000 0.299 179 V C 0.417 176.863 176.094 0.587 0.000 1.040 179 V CA -0.017 62.625 62.300 0.571 0.000 0.913 179 V CB 1.487 33.598 31.823 0.480 0.000 0.992 179 V HN 1.365 nan 8.190 nan 0.000 0.449 180 A N 4.411 127.577 122.820 0.577 0.000 2.414 180 A HA 0.983 5.312 4.320 0.016 0.000 0.306 180 A C -1.361 176.553 177.584 0.551 0.000 1.054 180 A CA -0.594 51.635 52.037 0.319 0.000 0.724 180 A CB 1.456 20.421 19.000 -0.058 0.000 1.267 180 A HN 1.295 nan 8.150 nan 0.000 0.418 181 W N 0.841 122.172 121.300 0.052 0.000 3.074 181 W HA 0.772 5.441 4.660 0.015 0.000 0.332 181 W C -0.657 175.550 176.519 -0.519 0.000 1.253 181 W CA -0.184 57.099 57.345 -0.105 0.000 1.180 181 W CB 0.789 30.250 29.460 0.002 0.000 1.445 181 W HN 1.462 nan 8.180 nan 0.000 0.573 182 S N 0.543 115.958 115.700 -0.475 0.000 2.595 182 S HA 0.308 4.787 4.470 0.016 0.000 0.270 182 S C -0.973 173.581 174.600 -0.076 0.000 1.145 182 S CA -0.770 57.175 58.200 -0.424 0.000 0.825 182 S CB 1.403 64.043 63.200 -0.933 0.000 1.107 182 S HN 0.604 nan 8.310 nan 0.000 0.461 183 N N 0.889 119.595 118.700 0.011 0.000 2.398 183 N HA 0.168 4.918 4.740 0.016 0.000 0.188 183 N C -0.289 175.258 175.510 0.061 0.000 1.122 183 N CA 0.190 53.279 53.050 0.065 0.000 0.866 183 N CB -0.014 38.516 38.487 0.073 0.000 0.970 183 N HN 0.473 nan 8.380 nan 0.000 0.462 184 K N 0.320 120.745 120.400 0.041 0.000 2.355 184 K HA 0.034 4.363 4.320 0.016 0.000 0.270 184 K C 1.001 177.681 176.600 0.133 0.000 1.003 184 K CA 0.075 56.408 56.287 0.077 0.000 0.957 184 K CB 1.092 33.638 32.500 0.077 0.000 0.939 184 K HN -0.126 nan 8.250 nan 0.000 0.482 185 S N 0.993 116.751 115.700 0.097 0.000 2.528 185 S HA -0.089 4.391 4.470 0.016 0.000 0.219 185 S C 1.178 175.829 174.600 0.086 0.000 0.985 185 S CA 0.594 58.848 58.200 0.090 0.000 0.914 185 S CB 0.120 63.355 63.200 0.057 0.000 0.776 185 S HN 0.552 nan 8.310 nan 0.000 0.526 186 D N -0.245 120.211 120.400 0.093 0.000 2.289 186 D HA -0.033 4.616 4.640 0.016 0.000 0.207 186 D C 0.215 176.574 176.300 0.098 0.000 0.966 186 D CA 0.108 54.151 54.000 0.071 0.000 0.868 186 D CB 0.088 40.920 40.800 0.054 0.000 0.943 186 D HN 0.418 nan 8.370 nan 0.000 0.514 187 F N 1.335 121.280 119.950 -0.009 0.000 2.443 187 F HA 0.412 4.948 4.527 0.015 0.000 0.353 187 F C -0.217 175.587 175.800 0.006 0.000 1.101 187 F CA -0.363 57.630 58.000 -0.012 0.000 1.226 187 F CB 0.821 39.817 39.000 -0.006 0.000 1.140 187 F HN -0.082 nan 8.300 nan 0.000 0.557 188 A N 4.530 126.888 122.820 -0.769 0.000 2.594 188 A HA 0.430 4.760 4.320 0.016 0.000 0.291 188 A C 0.208 177.354 177.584 -0.731 0.000 1.105 188 A CA -0.559 51.111 52.037 -0.612 0.000 0.694 188 A CB 0.593 19.436 19.000 -0.263 0.000 1.291 188 A HN 0.923 nan 8.150 nan 0.000 0.410 189 c N 0.330 118.706 118.600 -0.373 0.000 2.419 189 c HA 0.084 4.664 4.570 0.016 0.000 0.281 189 c C 2.948 177.039 174.090 0.003 0.000 1.336 189 c CA 1.485 57.738 56.329 -0.127 0.000 1.770 189 c CB -1.482 41.061 42.510 0.055 0.000 1.929 189 c HN 0.928 nan 8.230 nan 0.000 0.509 190 A N 2.031 124.793 122.820 -0.095 0.000 2.015 190 A HA -0.149 4.181 4.320 0.016 0.000 0.219 190 A C 1.919 179.360 177.584 -0.238 0.000 1.163 190 A CA 1.790 53.703 52.037 -0.205 0.000 0.646 190 A CB -0.556 18.281 19.000 -0.272 0.000 0.806 190 A HN 0.871 nan 8.150 nan 0.000 0.448 191 N N -1.240 117.335 118.700 -0.209 0.000 2.197 191 N HA 0.234 4.983 4.740 0.016 0.000 0.201 191 N C 1.552 176.975 175.510 -0.145 0.000 1.148 191 N CA 0.776 53.722 53.050 -0.174 0.000 0.883 191 N CB 0.103 38.492 38.487 -0.163 0.000 1.012 191 N HN 0.246 nan 8.380 nan 0.000 0.507 192 A N 1.288 123.993 122.820 -0.191 0.000 1.908 192 A HA -0.052 4.278 4.320 0.016 0.000 0.218 192 A C 1.009 178.402 177.584 -0.318 0.000 1.181 192 A CA 1.060 52.963 52.037 -0.223 0.000 0.627 192 A CB -0.735 18.103 19.000 -0.270 0.000 0.818 192 A HN 0.292 nan 8.150 nan 0.000 0.445 193 F N -0.214 119.695 119.950 -0.070 0.000 2.684 193 F HA 0.191 4.728 4.527 0.016 0.000 0.298 193 F C 1.302 177.015 175.800 -0.145 0.000 1.120 193 F CA -0.420 57.498 58.000 -0.136 0.000 1.332 193 F CB 0.016 38.820 39.000 -0.326 0.000 0.986 193 F HN 0.097 nan 8.300 nan 0.000 0.524 194 N N 0.459 119.156 118.700 -0.006 0.000 2.348 194 N HA -0.203 4.546 4.740 0.016 0.000 0.185 194 N C 1.656 177.147 175.510 -0.031 0.000 1.019 194 N CA 0.893 53.923 53.050 -0.034 0.000 0.880 194 N CB -0.346 38.106 38.487 -0.059 0.000 0.965 194 N HN 0.239 nan 8.380 nan 0.000 0.437 195 N N -0.255 118.428 118.700 -0.029 0.000 2.459 195 N HA 0.016 4.766 4.740 0.016 0.000 0.181 195 N C -0.571 174.934 175.510 -0.008 0.000 1.046 195 N CA 0.288 53.323 53.050 -0.026 0.000 0.904 195 N CB 0.231 38.695 38.487 -0.038 0.000 0.964 195 N HN -0.018 nan 8.380 nan 0.000 0.444 196 S N -0.381 115.321 115.700 0.003 0.000 2.608 196 S HA 0.435 4.914 4.470 0.016 0.000 0.291 196 S C -0.025 174.556 174.600 -0.032 0.000 1.146 196 S CA -0.711 57.488 58.200 -0.002 0.000 1.043 196 S CB 1.537 64.746 63.200 0.015 0.000 1.037 196 S HN 0.087 nan 8.310 nan 0.000 0.520 197 I N 3.265 123.820 120.570 -0.026 0.000 2.308 197 I HA 0.266 4.446 4.170 0.016 0.000 0.293 197 I C -0.064 176.030 176.117 -0.038 0.000 1.078 197 I CA -0.155 61.130 61.300 -0.025 0.000 1.292 197 I CB -0.193 37.803 38.000 -0.007 0.000 1.423 197 I HN 0.514 nan 8.210 nan 0.000 0.493 198 I N 5.280 125.818 120.570 -0.054 0.000 2.525 198 I HA 0.647 4.827 4.170 0.016 0.000 0.301 198 I C -2.508 173.627 176.117 0.030 0.000 0.992 198 I CA -2.608 58.661 61.300 -0.052 0.000 1.162 198 I CB 0.938 38.801 38.000 -0.229 0.000 1.332 198 I HN 0.213 nan 8.210 nan 0.000 0.458 199 P HA 0.041 nan 4.420 nan 0.000 0.264 199 P C 0.147 177.498 177.300 0.085 0.000 1.183 199 P CA 0.024 63.176 63.100 0.086 0.000 0.763 199 P CB 0.461 32.231 31.700 0.116 0.000 0.807 200 E N 1.650 121.892 120.200 0.070 0.000 2.333 200 E HA -0.155 4.205 4.350 0.016 0.000 0.198 200 E C 0.361 177.018 176.600 0.094 0.000 1.007 200 E CA 1.187 57.631 56.400 0.073 0.000 0.845 200 E CB -0.359 29.371 29.700 0.051 0.000 0.766 200 E HN 0.648 nan 8.360 nan 0.000 0.507 201 D N -0.807 119.649 120.400 0.093 0.000 2.525 201 D HA 0.021 4.671 4.640 0.016 0.000 0.229 201 D C -0.345 176.024 176.300 0.115 0.000 1.202 201 D CA -0.281 53.780 54.000 0.101 0.000 0.828 201 D CB -0.029 40.816 40.800 0.076 0.000 1.008 201 D HN -0.323 nan 8.370 nan 0.000 0.493 202 T N 1.138 115.762 114.554 0.115 0.000 2.799 202 T HA 0.073 4.433 4.350 0.016 0.000 0.296 202 T C -0.399 174.284 174.700 -0.029 0.000 0.947 202 T CA -0.377 61.734 62.100 0.019 0.000 1.141 202 T CB 0.064 68.895 68.868 -0.062 0.000 0.891 202 T HN 0.191 nan 8.240 nan 0.000 0.533 203 F N 4.836 124.646 119.950 -0.234 0.000 2.472 203 F HA 0.459 4.995 4.527 0.015 0.000 0.364 203 F C -0.975 174.587 175.800 -0.397 0.000 1.090 203 F CA -1.730 56.158 58.000 -0.186 0.000 1.188 203 F CB -0.090 38.841 39.000 -0.114 0.000 1.105 203 F HN 0.446 nan 8.300 nan 0.000 0.536 204 F N 7.784 127.371 119.950 -0.605 0.000 2.359 204 F HA 0.351 4.888 4.527 0.016 0.000 0.369 204 F C -1.916 173.442 175.800 -0.737 0.000 1.084 204 F CA -2.080 55.565 58.000 -0.592 0.000 1.096 204 F CB 0.543 39.380 39.000 -0.271 0.000 1.335 204 F HN 0.368 nan 8.300 nan 0.000 0.457 205 P HA 0.103 nan 4.420 nan 0.000 0.271 205 P C -0.139 177.101 177.300 -0.100 0.000 1.233 205 P CA -0.028 62.842 63.100 -0.382 0.000 0.764 205 P CB 1.129 32.712 31.700 -0.195 0.000 0.825 206 S N 0.000 115.681 115.700 -0.032 0.000 2.498 206 S HA 0.000 4.479 4.470 0.016 0.000 0.327 206 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 206 S CB 0.000 63.202 63.200 0.003 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517