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 3h89_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSCWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESXXXXXN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.639 177.584 0.091 0.000 1.274 1 A CA 0.000 52.088 52.037 0.085 0.000 0.836 1 A CB 0.000 19.073 19.000 0.122 0.000 0.831 2 P HA 0.282 nan 4.420 nan 0.000 0.270 2 P C 0.591 177.968 177.300 0.128 0.000 1.221 2 P CA -0.422 62.712 63.100 0.056 0.000 0.788 2 P CB 0.439 32.117 31.700 -0.037 0.000 0.904 3 R N -0.485 120.062 120.500 0.077 0.000 2.161 3 R HA 0.144 4.442 4.340 -0.069 0.000 0.213 3 R C 0.170 176.598 176.300 0.214 0.000 1.055 3 R CA 0.819 56.991 56.100 0.119 0.000 0.996 3 R CB -0.138 30.203 30.300 0.069 0.000 0.901 3 R HN 0.411 nan 8.270 nan 0.000 0.456 4 S N -0.297 115.393 115.700 -0.017 0.000 2.546 4 S HA 0.588 5.016 4.470 -0.069 0.000 0.274 4 S C -1.006 173.246 174.600 -0.581 0.000 1.121 4 S CA -0.667 57.358 58.200 -0.292 0.000 0.887 4 S CB 3.125 66.236 63.200 -0.148 0.000 1.094 4 S HN -0.136 nan 8.310 nan 0.000 0.474 5 V N 1.849 121.256 119.914 -0.845 0.000 2.932 5 V HA 0.633 4.712 4.120 -0.069 0.000 0.307 5 V C -1.623 174.094 176.094 -0.628 0.000 1.147 5 V CA -0.639 61.171 62.300 -0.816 0.000 0.951 5 V CB 2.284 33.510 31.823 -0.994 0.000 1.031 5 V HN 0.927 nan 8.190 nan 0.000 0.426 6 D N 2.062 122.084 120.400 -0.630 0.000 2.318 6 D HA 0.232 4.830 4.640 -0.069 0.000 0.233 6 D C -0.063 176.003 176.300 -0.391 0.000 1.348 6 D CA -0.403 53.368 54.000 -0.382 0.000 0.983 6 D CB 0.969 41.638 40.800 -0.219 0.000 1.416 6 D HN 0.519 nan 8.370 nan 0.000 0.558 7 W N 2.366 123.611 121.300 -0.091 0.000 2.611 7 W HA 0.032 4.651 4.660 -0.069 0.000 0.251 7 W C 2.127 178.645 176.519 -0.001 0.000 1.265 7 W CA -0.097 57.165 57.345 -0.138 0.000 1.295 7 W CB 0.219 29.536 29.460 -0.238 0.000 1.129 7 W HN 0.240 nan 8.180 nan 0.000 0.630 8 R N 0.438 121.032 120.500 0.156 0.000 2.148 8 R HA -0.119 4.180 4.340 -0.069 0.000 0.227 8 R C 1.670 178.015 176.300 0.075 0.000 1.103 8 R CA 1.293 57.460 56.100 0.112 0.000 0.983 8 R CB -0.331 29.990 30.300 0.035 0.000 0.874 8 R HN 0.333 nan 8.270 nan 0.000 0.451 9 E N 0.427 120.648 120.200 0.034 0.000 2.153 9 E HA -0.138 4.170 4.350 -0.069 0.000 0.194 9 E C 1.103 177.765 176.600 0.104 0.000 0.988 9 E CA 0.876 57.290 56.400 0.023 0.000 0.811 9 E CB 0.243 29.915 29.700 -0.047 0.000 0.746 9 E HN 0.068 nan 8.360 nan 0.000 0.466 10 K N -0.741 119.790 120.400 0.219 0.000 2.372 10 K HA 0.148 4.426 4.320 -0.069 0.000 0.200 10 K C 0.698 177.538 176.600 0.399 0.000 1.022 10 K CA 0.544 57.063 56.287 0.387 0.000 1.125 10 K CB 1.108 33.970 32.500 0.602 0.000 0.855 10 K HN 0.211 nan 8.250 nan 0.000 0.524 11 G N 1.422 110.308 108.800 0.144 0.000 2.171 11 G HA2 -0.294 3.625 3.960 -0.069 0.000 0.238 11 G HA3 -0.294 3.625 3.960 -0.069 0.000 0.238 11 G C 0.322 174.709 174.900 -0.854 0.000 1.039 11 G CA 0.015 44.951 45.100 -0.274 0.000 0.759 11 G HN 0.278 nan 8.290 nan 0.000 0.501 12 Y N -0.718 119.332 120.300 -0.416 0.000 2.517 12 Y HA 0.363 4.874 4.550 -0.066 0.000 0.281 12 Y C 1.648 177.454 175.900 -0.156 0.000 1.125 12 Y CA 0.490 58.406 58.100 -0.307 0.000 1.283 12 Y CB 0.662 39.150 38.460 0.046 0.000 1.042 12 Y HN 0.235 nan 8.280 nan 0.000 0.547 13 V N 0.795 120.750 119.914 0.069 0.000 2.513 13 V HA 0.347 4.426 4.120 -0.069 0.000 0.299 13 V C 0.287 176.411 176.094 0.049 0.000 1.035 13 V CA -1.050 61.310 62.300 0.100 0.000 0.889 13 V CB 1.414 33.361 31.823 0.206 0.000 0.988 13 V HN 0.193 nan 8.190 nan 0.000 0.440 14 T N 2.785 117.373 114.554 0.058 0.000 2.881 14 T HA 0.580 4.888 4.350 -0.069 0.000 0.278 14 T C -2.534 172.221 174.700 0.092 0.000 0.982 14 T CA -1.941 60.189 62.100 0.050 0.000 0.989 14 T CB 1.270 70.162 68.868 0.039 0.000 1.058 14 T HN 0.453 nan 8.240 nan 0.000 0.529 15 P HA 0.173 nan 4.420 nan 0.000 0.269 15 P C -0.365 176.999 177.300 0.107 0.000 1.217 15 P CA -0.556 62.610 63.100 0.110 0.000 0.783 15 P CB 0.196 31.947 31.700 0.085 0.000 0.898 16 V N 2.184 122.172 119.914 0.122 0.000 2.763 16 V HA -0.013 4.065 4.120 -0.069 0.000 0.306 16 V C 0.854 176.980 176.094 0.053 0.000 1.059 16 V CA 0.757 63.096 62.300 0.064 0.000 1.138 16 V CB -0.275 31.598 31.823 0.083 0.000 0.940 16 V HN 0.489 nan 8.190 nan 0.000 0.489 17 K N 3.086 123.498 120.400 0.019 0.000 2.303 17 K HA 0.507 4.786 4.320 -0.069 0.000 0.233 17 K C -0.550 175.974 176.600 -0.126 0.000 1.046 17 K CA -1.042 55.252 56.287 0.012 0.000 0.895 17 K CB 1.090 33.681 32.500 0.152 0.000 1.220 17 K HN 0.519 nan 8.250 nan 0.000 0.470 18 N N 1.762 120.349 118.700 -0.189 0.000 2.519 18 N HA 0.016 4.714 4.740 -0.069 0.000 0.286 18 N C 0.037 175.298 175.510 -0.414 0.000 1.079 18 N CA -0.182 52.723 53.050 -0.241 0.000 0.878 18 N CB 1.581 40.036 38.487 -0.054 0.000 1.375 18 N HN 0.671 nan 8.380 nan 0.000 0.514 19 Q N 2.345 121.724 119.800 -0.702 0.000 2.369 19 Q HA 0.162 4.461 4.340 -0.069 0.000 0.206 19 Q C 0.910 176.939 176.000 0.049 0.000 0.963 19 Q CA 0.651 56.108 55.803 -0.578 0.000 0.894 19 Q CB -0.024 28.322 28.738 -0.653 0.000 0.965 19 Q HN 0.664 nan 8.270 nan 0.000 0.475 20 G N 1.618 110.390 108.800 -0.047 0.000 2.641 20 G HA2 -0.345 3.574 3.960 -0.069 0.000 0.254 20 G HA3 -0.345 3.574 3.960 -0.069 0.000 0.254 20 G C -0.678 174.186 174.900 -0.060 0.000 1.315 20 G CA 0.019 45.104 45.100 -0.025 0.000 0.907 20 G HN 0.489 nan 8.290 nan 0.000 0.572 21 Q N -0.313 119.455 119.800 -0.053 0.000 3.159 21 Q HA 0.404 4.703 4.340 -0.069 0.000 0.280 21 Q C 0.151 176.142 176.000 -0.016 0.000 1.403 21 Q CA 0.457 56.224 55.803 -0.060 0.000 0.957 21 Q CB -0.105 28.597 28.738 -0.059 0.000 1.729 21 Q HN 0.862 nan 8.270 nan 0.000 0.551 22 c N -0.870 117.741 118.600 0.018 0.000 2.871 22 c HA 0.502 5.031 4.570 -0.069 0.000 0.378 22 c C 0.876 175.030 174.090 0.106 0.000 1.052 22 c CA -0.574 55.797 56.329 0.070 0.000 1.250 22 c CB 0.948 43.521 42.510 0.104 0.000 1.689 22 c HN 0.757 nan 8.230 nan 0.000 0.506 23 G N 3.987 112.863 108.800 0.127 0.000 3.284 23 G HA2 0.300 4.219 3.960 -0.069 0.000 0.251 23 G HA3 0.300 4.219 3.960 -0.069 0.000 0.251 23 G C 0.842 175.901 174.900 0.264 0.000 0.913 23 G CA 0.532 45.741 45.100 0.181 0.000 1.947 23 G HN 1.443 nan 8.290 nan 0.000 0.635 24 S N -1.253 114.529 115.700 0.137 0.000 2.575 24 S HA -0.039 4.390 4.470 -0.069 0.000 0.237 24 S C 2.115 176.542 174.600 -0.288 0.000 0.975 24 S CA 0.206 58.295 58.200 -0.183 0.000 0.960 24 S CB -0.851 62.337 63.200 -0.019 0.000 0.822 24 S HN 0.720 nan 8.310 nan 0.000 0.472 25 C N 0.889 120.188 119.300 -0.002 0.000 2.403 25 C HA -0.066 4.353 4.460 -0.069 0.000 0.279 25 C C 2.618 177.568 174.990 -0.068 0.000 1.269 25 C CA 0.460 59.495 59.018 0.028 0.000 1.774 25 C CB -2.101 25.729 27.740 0.149 0.000 1.993 25 C HN 0.895 nan 8.230 nan 0.000 0.496 26 W N 2.041 123.331 121.300 -0.018 0.000 2.425 26 W HA 0.144 4.762 4.660 -0.071 0.000 0.277 26 W C 2.141 178.577 176.519 -0.138 0.000 1.231 26 W CA 1.014 58.286 57.345 -0.123 0.000 1.248 26 W CB -1.336 28.030 29.460 -0.157 0.000 1.117 26 W HN 0.464 nan 8.180 nan 0.000 0.568 27 A N 0.792 123.045 122.820 -0.946 0.000 1.929 27 A HA -0.015 4.263 4.320 -0.069 0.000 0.216 27 A C 1.797 179.045 177.584 -0.561 0.000 1.176 27 A CA 1.059 52.552 52.037 -0.907 0.000 0.628 27 A CB -1.279 16.931 19.000 -1.317 0.000 0.816 27 A HN 0.173 nan 8.150 nan 0.000 0.444 28 F N -0.109 119.585 119.950 -0.427 0.000 2.259 28 F HA -0.059 4.426 4.527 -0.070 0.000 0.298 28 F C 2.862 178.540 175.800 -0.202 0.000 1.088 28 F CA 1.299 59.120 58.000 -0.298 0.000 1.358 28 F CB -0.267 38.556 39.000 -0.297 0.000 1.040 28 F HN 0.263 nan 8.300 nan 0.000 0.505 29 S N -0.096 115.579 115.700 -0.041 0.000 2.371 29 S HA -0.100 4.329 4.470 -0.069 0.000 0.224 29 S C 2.334 176.935 174.600 0.003 0.000 1.029 29 S CA 1.053 59.227 58.200 -0.044 0.000 0.978 29 S CB -0.473 62.675 63.200 -0.087 0.000 0.833 29 S HN 0.265 nan 8.310 nan 0.000 0.466 30 A N 1.099 123.880 122.820 -0.064 0.000 1.877 30 A HA -0.073 4.205 4.320 -0.069 0.000 0.216 30 A C 2.476 180.144 177.584 0.140 0.000 1.186 30 A CA 2.417 54.446 52.037 -0.013 0.000 0.620 30 A CB -1.738 17.098 19.000 -0.273 0.000 0.822 30 A HN 0.767 nan 8.150 nan 0.000 0.443 31 T N -2.375 112.166 114.554 -0.021 0.000 2.746 31 T HA -0.020 4.289 4.350 -0.069 0.000 0.267 31 T C 1.932 176.657 174.700 0.041 0.000 1.039 31 T CA 1.688 63.777 62.100 -0.018 0.000 1.142 31 T CB -1.089 67.680 68.868 -0.164 0.000 0.866 31 T HN 0.452 nan 8.240 nan 0.000 0.444 32 G N 1.447 110.270 108.800 0.039 0.000 2.440 32 G HA2 0.004 3.923 3.960 -0.069 0.000 0.218 32 G HA3 0.004 3.923 3.960 -0.069 0.000 0.218 32 G C 1.932 176.897 174.900 0.108 0.000 1.154 32 G CA 0.995 46.136 45.100 0.068 0.000 0.767 32 G HN 0.771 nan 8.290 nan 0.000 0.552 33 A N 0.382 123.296 122.820 0.157 0.000 1.898 33 A HA 0.152 4.431 4.320 -0.069 0.000 0.216 33 A C 2.455 180.114 177.584 0.125 0.000 1.181 33 A CA 1.192 53.331 52.037 0.170 0.000 0.620 33 A CB -0.383 18.791 19.000 0.288 0.000 0.819 33 A HN 0.350 nan 8.150 nan 0.000 0.442 34 L N -0.622 120.696 121.223 0.160 0.000 2.017 34 L HA -0.213 4.086 4.340 -0.069 0.000 0.208 34 L C 2.597 179.515 176.870 0.080 0.000 1.073 34 L CA 1.733 56.639 54.840 0.110 0.000 0.745 34 L CB -0.660 41.489 42.059 0.151 0.000 0.894 34 L HN 0.482 nan 8.230 nan 0.000 0.432 35 E N -0.136 120.111 120.200 0.079 0.000 2.160 35 E HA -0.191 4.117 4.350 -0.069 0.000 0.195 35 E C 2.145 178.791 176.600 0.076 0.000 0.991 35 E CA 1.072 57.512 56.400 0.066 0.000 0.810 35 E CB -0.287 29.443 29.700 0.049 0.000 0.742 35 E HN 0.587 nan 8.360 nan 0.000 0.466 36 G N 0.611 109.466 108.800 0.092 0.000 2.408 36 G HA2 -0.209 3.710 3.960 -0.069 0.000 0.215 36 G HA3 -0.209 3.710 3.960 -0.069 0.000 0.215 36 G C 1.555 176.508 174.900 0.089 0.000 1.156 36 G CA 0.143 45.323 45.100 0.134 0.000 0.793 36 G HN 0.041 nan 8.290 nan 0.000 0.535 37 Q N -0.219 119.610 119.800 0.049 0.000 2.187 37 Q HA 0.136 4.434 4.340 -0.069 0.000 0.199 37 Q C 2.620 178.612 176.000 -0.013 0.000 0.957 37 Q CA 0.509 56.316 55.803 0.007 0.000 0.857 37 Q CB -0.258 28.482 28.738 0.002 0.000 0.929 37 Q HN 0.344 nan 8.270 nan 0.000 0.453 38 M N -0.652 118.956 119.600 0.014 0.000 2.200 38 M HA -0.075 4.363 4.480 -0.069 0.000 0.265 38 M C 1.973 178.257 176.300 -0.027 0.000 1.066 38 M CA 0.873 56.175 55.300 0.004 0.000 1.127 38 M CB -1.002 31.620 32.600 0.037 0.000 1.379 38 M HN 0.119 nan 8.290 nan 0.000 0.420 39 F N 1.353 121.194 119.950 -0.181 0.000 2.102 39 F HA -0.206 4.279 4.527 -0.070 0.000 0.298 39 F C 2.647 178.230 175.800 -0.363 0.000 1.105 39 F CA 1.861 59.690 58.000 -0.286 0.000 1.239 39 F CB -0.460 38.289 39.000 -0.419 0.000 0.991 39 F HN 0.103 nan 8.300 nan 0.000 0.474 40 R N 0.701 120.933 120.500 -0.447 0.000 2.105 40 R HA -0.232 4.067 4.340 -0.069 0.000 0.239 40 R C 2.405 178.528 176.300 -0.294 0.000 1.135 40 R CA 2.042 57.905 56.100 -0.394 0.000 0.967 40 R CB -0.413 29.833 30.300 -0.089 0.000 0.861 40 R HN 0.391 nan 8.270 nan 0.000 0.442 41 K N -0.458 119.816 120.400 -0.210 0.000 2.044 41 K HA -0.067 4.212 4.320 -0.069 0.000 0.204 41 K C 1.726 178.226 176.600 -0.167 0.000 1.049 41 K CA 1.713 57.912 56.287 -0.147 0.000 0.945 41 K CB 0.091 32.541 32.500 -0.084 0.000 0.724 41 K HN 0.348 nan 8.250 nan 0.000 0.440 42 T N -3.970 110.469 114.554 -0.192 0.000 3.014 42 T HA 0.219 4.528 4.350 -0.069 0.000 0.250 42 T C 1.263 175.821 174.700 -0.236 0.000 1.060 42 T CA 0.574 62.578 62.100 -0.160 0.000 1.040 42 T CB 0.529 69.346 68.868 -0.085 0.000 0.971 42 T HN 0.390 nan 8.240 nan 0.000 0.497 43 G N 1.859 110.371 108.800 -0.480 0.000 2.162 43 G HA2 -0.236 3.682 3.960 -0.069 0.000 0.260 43 G HA3 -0.236 3.682 3.960 -0.069 0.000 0.260 43 G C 0.044 174.788 174.900 -0.260 0.000 0.976 43 G CA -0.020 44.689 45.100 -0.652 0.000 0.655 43 G HN 0.688 nan 8.290 nan 0.000 0.533 44 R N -0.662 119.809 120.500 -0.049 0.000 2.437 44 R HA 0.551 4.850 4.340 -0.069 0.000 0.310 44 R C -0.895 175.580 176.300 0.292 0.000 0.955 44 R CA -0.963 55.233 56.100 0.159 0.000 0.851 44 R CB 1.857 32.197 30.300 0.066 0.000 1.161 44 R HN 0.161 nan 8.270 nan 0.000 0.446 45 L N 5.003 126.398 121.223 0.286 0.000 2.259 45 L HA 0.398 4.696 4.340 -0.069 0.000 0.288 45 L C -1.204 175.711 176.870 0.075 0.000 1.051 45 L CA -0.294 54.625 54.840 0.132 0.000 0.824 45 L CB 0.606 42.626 42.059 -0.066 0.000 1.206 45 L HN 0.448 nan 8.230 nan 0.000 0.429 46 I N 3.567 124.180 120.570 0.072 0.000 2.436 46 I HA 0.332 4.461 4.170 -0.069 0.000 0.289 46 I C 0.289 176.435 176.117 0.047 0.000 1.010 46 I CA -0.145 61.191 61.300 0.060 0.000 1.098 46 I CB 1.912 39.953 38.000 0.069 0.000 1.266 46 I HN 0.484 nan 8.210 nan 0.000 0.434 47 S N 6.283 122.006 115.700 0.039 0.000 2.516 47 S HA 0.484 4.913 4.470 -0.069 0.000 0.282 47 S C -0.195 174.418 174.600 0.022 0.000 1.286 47 S CA -0.321 57.894 58.200 0.025 0.000 1.066 47 S CB -0.020 63.195 63.200 0.026 0.000 0.884 47 S HN 0.407 nan 8.310 nan 0.000 0.491 48 L N 3.668 124.890 121.223 -0.003 0.000 2.360 48 L HA 0.443 4.742 4.340 -0.069 0.000 0.271 48 L C 0.695 177.521 176.870 -0.074 0.000 1.057 48 L CA -0.741 54.094 54.840 -0.008 0.000 0.803 48 L CB 1.475 43.535 42.059 0.002 0.000 1.207 48 L HN 0.554 nan 8.230 nan 0.000 0.445 49 S N 0.478 116.145 115.700 -0.054 0.000 2.465 49 S HA 0.065 4.494 4.470 -0.069 0.000 0.280 49 S C 0.745 175.174 174.600 -0.284 0.000 1.232 49 S CA -0.445 57.676 58.200 -0.131 0.000 1.066 49 S CB 0.485 63.636 63.200 -0.082 0.000 0.929 49 S HN 0.626 nan 8.310 nan 0.000 0.494 50 E N 3.331 123.279 120.200 -0.420 0.000 2.158 50 E HA -0.053 4.255 4.350 -0.069 0.000 0.191 50 E C 1.912 178.272 176.600 -0.400 0.000 0.982 50 E CA 0.674 56.698 56.400 -0.627 0.000 0.823 50 E CB -0.138 28.767 29.700 -1.324 0.000 0.766 50 E HN 0.711 nan 8.360 nan 0.000 0.468 51 Q N 0.846 120.511 119.800 -0.224 0.000 2.135 51 Q HA -0.165 4.133 4.340 -0.069 0.000 0.204 51 Q C 1.729 177.377 176.000 -0.586 0.000 0.981 51 Q CA 1.908 57.572 55.803 -0.230 0.000 0.856 51 Q CB -0.360 28.323 28.738 -0.091 0.000 0.902 51 Q HN 0.395 nan 8.270 nan 0.000 0.425 52 N N -1.263 116.871 118.700 -0.944 0.000 2.104 52 N HA -0.163 4.536 4.740 -0.069 0.000 0.190 52 N C 1.573 176.829 175.510 -0.424 0.000 1.024 52 N CA 1.125 53.633 53.050 -0.903 0.000 0.853 52 N CB -0.064 38.140 38.487 -0.472 0.000 1.008 52 N HN 0.278 nan 8.380 nan 0.000 0.424 53 L N 0.134 121.140 121.223 -0.362 0.000 2.056 53 L HA -0.110 4.189 4.340 -0.069 0.000 0.207 53 L C 2.338 179.117 176.870 -0.151 0.000 1.078 53 L CA 0.615 55.271 54.840 -0.306 0.000 0.749 53 L CB -0.397 41.500 42.059 -0.270 0.000 0.901 53 L HN 0.101 nan 8.230 nan 0.000 0.433 54 V N 0.004 119.815 119.914 -0.172 0.000 2.332 54 V HA -0.290 3.788 4.120 -0.069 0.000 0.248 54 V C 1.932 178.046 176.094 0.033 0.000 1.055 54 V CA 1.989 64.297 62.300 0.013 0.000 1.038 54 V CB -0.498 31.309 31.823 -0.026 0.000 0.651 54 V HN 0.476 nan 8.190 nan 0.000 0.450 55 D N -1.121 119.252 120.400 -0.045 0.000 2.289 55 D HA -0.028 4.570 4.640 -0.069 0.000 0.207 55 D C 1.757 178.048 176.300 -0.015 0.000 0.966 55 D CA 1.199 55.206 54.000 0.013 0.000 0.868 55 D CB 0.011 40.874 40.800 0.105 0.000 0.943 55 D HN 0.518 nan 8.370 nan 0.000 0.514 56 c N 0.350 118.863 118.600 -0.145 0.000 3.230 56 c HA 0.123 4.652 4.570 -0.069 0.000 0.300 56 c C 2.015 175.865 174.090 -0.400 0.000 1.292 56 c CA -0.226 55.978 56.329 -0.207 0.000 1.707 56 c CB -0.530 41.891 42.510 -0.149 0.000 2.181 56 c HN 0.239 nan 8.230 nan 0.000 0.655 57 S N 0.910 116.326 115.700 -0.473 0.000 2.679 57 S HA 0.196 4.624 4.470 -0.069 0.000 0.233 57 S C 1.514 176.025 174.600 -0.149 0.000 0.951 57 S CA 0.622 58.608 58.200 -0.356 0.000 0.973 57 S CB -0.345 62.678 63.200 -0.296 0.000 0.778 57 S HN 0.567 nan 8.310 nan 0.000 0.477 58 G N 3.026 111.765 108.800 -0.101 0.000 2.418 58 G HA2 -0.075 3.843 3.960 -0.069 0.000 0.217 58 G HA3 -0.075 3.843 3.960 -0.069 0.000 0.217 58 G C -0.724 174.125 174.900 -0.086 0.000 1.158 58 G CA 0.525 45.578 45.100 -0.078 0.000 0.771 58 G HN 0.533 nan 8.290 nan 0.000 0.545 59 P HA -0.035 nan 4.420 nan 0.000 0.220 59 P C 1.543 178.771 177.300 -0.121 0.000 1.148 59 P CA 0.917 63.982 63.100 -0.057 0.000 0.803 59 P CB 0.112 31.811 31.700 -0.002 0.000 0.782 60 Q N -1.796 117.919 119.800 -0.142 0.000 2.472 60 Q HA 0.226 4.524 4.340 -0.069 0.000 0.208 60 Q C 1.461 177.073 176.000 -0.647 0.000 0.958 60 Q CA 1.125 56.755 55.803 -0.287 0.000 0.932 60 Q CB -0.523 28.124 28.738 -0.151 0.000 1.007 60 Q HN 0.261 nan 8.270 nan 0.000 0.508 61 G N -1.039 107.510 108.800 -0.419 0.000 2.205 61 G HA2 -0.178 3.741 3.960 -0.069 0.000 0.180 61 G HA3 -0.178 3.741 3.960 -0.069 0.000 0.180 61 G C 0.032 174.882 174.900 -0.083 0.000 1.004 61 G CA -0.437 44.436 45.100 -0.379 0.000 0.670 61 G HN 0.204 nan 8.290 nan 0.000 0.496 62 N N 0.958 119.562 118.700 -0.161 0.000 2.424 62 N HA 0.421 5.120 4.740 -0.069 0.000 0.257 62 N C 0.219 175.584 175.510 -0.241 0.000 1.250 62 N CA 0.223 53.045 53.050 -0.380 0.000 0.946 62 N CB 0.615 38.662 38.487 -0.734 0.000 1.175 62 N HN 0.268 nan 8.380 nan 0.000 0.477 63 E N 0.453 120.508 120.200 -0.243 0.000 3.385 63 E HA 0.217 4.525 4.350 -0.069 0.000 0.206 63 E C 0.987 177.630 176.600 0.073 0.000 0.997 63 E CA -0.425 55.936 56.400 -0.065 0.000 1.278 63 E CB 0.069 29.730 29.700 -0.064 0.000 1.165 63 E HN 0.832 nan 8.360 nan 0.000 0.452 64 G N 1.155 110.072 108.800 0.195 0.000 2.651 64 G HA2 -0.418 3.500 3.960 -0.069 0.000 0.315 64 G HA3 -0.418 3.500 3.960 -0.069 0.000 0.315 64 G C 1.128 176.249 174.900 0.367 0.000 1.258 64 G CA 0.511 45.789 45.100 0.297 0.000 1.002 64 G HN 0.470 nan 8.290 nan 0.000 0.551 65 c N 1.599 120.326 118.600 0.213 0.000 2.539 65 c HA 0.175 4.703 4.570 -0.069 0.000 0.271 65 c C 2.199 176.392 174.090 0.172 0.000 1.412 65 c CA 0.774 57.217 56.329 0.190 0.000 1.729 65 c CB -1.525 41.047 42.510 0.104 0.000 1.739 65 c HN 0.556 nan 8.230 nan 0.000 0.570 66 N N 0.529 119.321 118.700 0.153 0.000 2.299 66 N HA 0.245 4.943 4.740 -0.069 0.000 0.187 66 N C 0.747 176.309 175.510 0.087 0.000 1.099 66 N CA 0.839 53.945 53.050 0.093 0.000 0.867 66 N CB 0.749 39.263 38.487 0.044 0.000 0.974 66 N HN 0.609 nan 8.380 nan 0.000 0.477 67 G N -1.234 107.657 108.800 0.152 0.000 2.339 67 G HA2 0.383 4.302 3.960 -0.069 0.000 0.381 67 G HA3 0.383 4.302 3.960 -0.069 0.000 0.381 67 G C -0.785 173.829 174.900 -0.477 0.000 1.400 67 G CA -0.450 44.659 45.100 0.014 0.000 1.002 67 G HN 0.421 nan 8.290 nan 0.000 0.633 68 G N -1.472 106.818 108.800 -0.849 0.000 2.340 68 G HA2 0.673 4.592 3.960 -0.069 0.000 0.299 68 G HA3 0.673 4.592 3.960 -0.069 0.000 0.299 68 G C -1.712 172.665 174.900 -0.873 0.000 1.291 68 G CA -0.415 43.868 45.100 -1.363 0.000 0.841 68 G HN 1.225 nan 8.290 nan 0.000 0.500 69 L N 0.069 120.783 121.223 -0.849 0.000 2.388 69 L HA 0.411 4.709 4.340 -0.069 0.000 0.264 69 L C 1.057 177.675 176.870 -0.421 0.000 0.998 69 L CA -1.035 53.429 54.840 -0.627 0.000 0.817 69 L CB 2.222 43.657 42.059 -1.041 0.000 1.338 69 L HN 0.585 nan 8.230 nan 0.000 0.414 70 M N 0.199 119.588 119.600 -0.353 0.000 2.175 70 M HA -0.126 4.313 4.480 -0.069 0.000 0.264 70 M C 1.308 177.024 176.300 -0.974 0.000 1.063 70 M CA 1.521 56.490 55.300 -0.550 0.000 1.119 70 M CB -0.396 31.942 32.600 -0.437 0.000 1.377 70 M HN 0.523 nan 8.290 nan 0.000 0.415 71 D N -1.035 118.969 120.400 -0.659 0.000 2.178 71 D HA -0.147 4.451 4.640 -0.069 0.000 0.201 71 D C 1.919 177.956 176.300 -0.437 0.000 0.980 71 D CA 1.195 54.766 54.000 -0.716 0.000 0.842 71 D CB -0.221 40.185 40.800 -0.656 0.000 0.948 71 D HN 0.323 nan 8.370 nan 0.000 0.472 72 Y N 1.060 121.107 120.300 -0.422 0.000 2.242 72 Y HA 0.035 4.544 4.550 -0.068 0.000 0.291 72 Y C 2.450 178.241 175.900 -0.181 0.000 1.137 72 Y CA 0.163 58.100 58.100 -0.272 0.000 1.181 72 Y CB -1.050 37.225 38.460 -0.308 0.000 0.989 72 Y HN -0.085 nan 8.280 nan 0.000 0.527 73 A N -0.165 122.606 122.820 -0.082 0.000 1.898 73 A HA -0.146 4.133 4.320 -0.069 0.000 0.216 73 A C 1.981 179.613 177.584 0.079 0.000 1.181 73 A CA 1.381 53.426 52.037 0.013 0.000 0.620 73 A CB -1.150 17.814 19.000 -0.060 0.000 0.819 73 A HN 0.278 nan 8.150 nan 0.000 0.442 74 F N -0.178 119.776 119.950 0.007 0.000 2.134 74 F HA -0.130 4.354 4.527 -0.071 0.000 0.299 74 F C 2.511 178.336 175.800 0.042 0.000 1.097 74 F CA 1.430 59.427 58.000 -0.005 0.000 1.264 74 F CB -1.174 37.755 39.000 -0.118 0.000 1.001 74 F HN 0.270 nan 8.300 nan 0.000 0.479 75 Q N -0.330 119.587 119.800 0.195 0.000 2.135 75 Q HA -0.249 4.049 4.340 -0.069 0.000 0.204 75 Q C 2.135 178.212 176.000 0.130 0.000 0.981 75 Q CA 1.714 57.627 55.803 0.182 0.000 0.856 75 Q CB -0.878 27.942 28.738 0.136 0.000 0.902 75 Q HN 0.527 nan 8.270 nan 0.000 0.425 76 Y N -0.460 119.856 120.300 0.028 0.000 2.089 76 Y HA -0.201 4.307 4.550 -0.070 0.000 0.282 76 Y C 1.948 177.841 175.900 -0.012 0.000 1.139 76 Y CA 1.870 59.965 58.100 -0.008 0.000 1.123 76 Y CB -0.621 37.833 38.460 -0.012 0.000 0.980 76 Y HN -0.030 nan 8.280 nan 0.000 0.493 77 V N 1.334 121.199 119.914 -0.082 0.000 2.370 77 V HA -0.400 3.679 4.120 -0.069 0.000 0.252 77 V C 2.473 178.456 176.094 -0.186 0.000 1.068 77 V CA 2.440 64.630 62.300 -0.183 0.000 1.061 77 V CB -0.975 30.891 31.823 0.072 0.000 0.656 77 V HN 0.604 nan 8.190 nan 0.000 0.455 78 Q N -0.272 119.490 119.800 -0.063 0.000 2.020 78 Q HA -0.218 4.080 4.340 -0.069 0.000 0.198 78 Q C 1.988 177.931 176.000 -0.096 0.000 0.974 78 Q CA 1.941 57.722 55.803 -0.037 0.000 0.829 78 Q CB -0.130 28.639 28.738 0.052 0.000 0.894 78 Q HN 0.626 nan 8.270 nan 0.000 0.433 79 D N 0.139 120.471 120.400 -0.113 0.000 2.178 79 D HA -0.138 4.460 4.640 -0.069 0.000 0.201 79 D C 1.504 177.680 176.300 -0.206 0.000 0.980 79 D CA 1.124 55.053 54.000 -0.119 0.000 0.842 79 D CB -0.363 40.393 40.800 -0.074 0.000 0.948 79 D HN 0.302 nan 8.370 nan 0.000 0.472 80 N N -0.201 118.243 118.700 -0.426 0.000 2.270 80 N HA -0.069 4.629 4.740 -0.069 0.000 0.181 80 N C 1.150 176.463 175.510 -0.328 0.000 1.016 80 N CA 1.633 54.359 53.050 -0.540 0.000 0.870 80 N CB 0.149 37.900 38.487 -1.227 0.000 0.979 80 N HN 0.182 nan 8.380 nan 0.000 0.431 81 G N -2.194 106.457 108.800 -0.248 0.000 2.132 81 G HA2 0.020 3.938 3.960 -0.069 0.000 0.234 81 G HA3 0.020 3.938 3.960 -0.069 0.000 0.234 81 G C 0.295 175.160 174.900 -0.058 0.000 0.989 81 G CA 0.291 45.328 45.100 -0.105 0.000 0.676 81 G HN 0.877 nan 8.290 nan 0.000 0.522 82 G N -1.705 107.007 108.800 -0.148 0.000 2.320 82 G HA2 0.618 4.536 3.960 -0.069 0.000 0.297 82 G HA3 0.618 4.536 3.960 -0.069 0.000 0.297 82 G C -1.964 172.896 174.900 -0.067 0.000 1.344 82 G CA 0.048 45.145 45.100 -0.005 0.000 0.851 82 G HN 1.601 nan 8.290 nan 0.000 0.567 83 L N 0.366 121.692 121.223 0.171 0.000 2.588 83 L HA 0.589 4.888 4.340 -0.069 0.000 0.263 83 L C -1.198 175.875 176.870 0.338 0.000 0.935 83 L CA -0.692 54.288 54.840 0.235 0.000 0.891 83 L CB 2.062 44.209 42.059 0.147 0.000 1.318 83 L HN 0.606 nan 8.230 nan 0.000 0.409 84 D N 1.745 122.411 120.400 0.443 0.000 2.357 84 D HA 0.337 4.935 4.640 -0.069 0.000 0.242 84 D C 0.024 176.459 176.300 0.224 0.000 1.153 84 D CA 0.142 54.358 54.000 0.360 0.000 0.918 84 D CB 1.329 42.405 40.800 0.459 0.000 1.181 84 D HN 0.652 nan 8.370 nan 0.000 0.435 85 S N 0.043 115.858 115.700 0.193 0.000 2.603 85 S HA 0.037 4.466 4.470 -0.069 0.000 0.268 85 S C 1.116 175.776 174.600 0.101 0.000 1.317 85 S CA -0.554 57.721 58.200 0.125 0.000 1.012 85 S CB 1.691 64.960 63.200 0.115 0.000 0.926 85 S HN 0.432 nan 8.310 nan 0.000 0.539 86 E N 0.781 121.017 120.200 0.060 0.000 2.118 86 E HA -0.222 4.086 4.350 -0.069 0.000 0.195 86 E C 1.839 178.477 176.600 0.064 0.000 0.992 86 E CA 1.939 58.367 56.400 0.046 0.000 0.804 86 E CB -0.250 29.463 29.700 0.023 0.000 0.741 86 E HN 0.846 nan 8.360 nan 0.000 0.458 87 E N -0.523 119.705 120.200 0.048 0.000 2.106 87 E HA -0.149 4.159 4.350 -0.069 0.000 0.192 87 E C 1.859 178.447 176.600 -0.020 0.000 0.984 87 E CA 1.339 57.753 56.400 0.023 0.000 0.806 87 E CB -0.076 29.634 29.700 0.018 0.000 0.750 87 E HN 0.386 nan 8.360 nan 0.000 0.458 88 S N -0.768 114.910 115.700 -0.037 0.000 2.414 88 S HA -0.114 4.314 4.470 -0.069 0.000 0.227 88 S C 0.792 175.350 174.600 -0.070 0.000 1.022 88 S CA 0.221 58.307 58.200 -0.191 0.000 0.958 88 S CB -0.025 62.999 63.200 -0.294 0.000 0.797 88 S HN 0.296 nan 8.310 nan 0.000 0.493 89 Y N 3.073 123.338 120.300 -0.057 0.000 2.658 89 Y HA 0.543 5.052 4.550 -0.068 0.000 0.362 89 Y C -3.040 172.869 175.900 0.014 0.000 1.017 89 Y CA -3.569 54.524 58.100 -0.012 0.000 1.134 89 Y CB 0.418 38.902 38.460 0.042 0.000 1.144 89 Y HN 0.113 nan 8.280 nan 0.000 0.655 90 P HA -0.116 nan 4.420 nan 0.000 0.266 90 P C -0.850 176.578 177.300 0.213 0.000 1.193 90 P CA 0.476 63.680 63.100 0.173 0.000 0.770 90 P CB 0.394 32.155 31.700 0.101 0.000 0.836 91 Y N 2.336 122.669 120.300 0.055 0.000 2.402 91 Y HA 0.063 4.572 4.550 -0.068 0.000 0.333 91 Y C 1.197 177.135 175.900 0.064 0.000 1.076 91 Y CA 0.408 58.536 58.100 0.047 0.000 1.299 91 Y CB 0.482 38.993 38.460 0.086 0.000 1.197 91 Y HN 0.479 nan 8.280 nan 0.000 0.517 92 E N 4.183 124.094 120.200 -0.481 0.000 2.562 92 E HA 0.292 4.601 4.350 -0.069 0.000 0.214 92 E C 0.909 177.190 176.600 -0.531 0.000 0.979 92 E CA 0.388 56.568 56.400 -0.366 0.000 1.002 92 E CB 0.402 30.006 29.700 -0.160 0.000 1.048 92 E HN 0.845 nan 8.360 nan 0.000 0.488 93 A N 1.131 123.268 122.820 -1.138 0.000 2.829 93 A HA -0.211 4.068 4.320 -0.069 0.000 0.267 93 A C 0.569 177.995 177.584 -0.263 0.000 1.370 93 A CA 1.709 53.344 52.037 -0.670 0.000 0.900 93 A CB -2.036 16.788 19.000 -0.293 0.000 1.044 93 A HN 0.278 nan 8.150 nan 0.000 0.691 94 T N -1.391 113.024 114.554 -0.232 0.000 2.932 94 T HA 0.468 4.776 4.350 -0.069 0.000 0.318 94 T C -0.972 173.693 174.700 -0.057 0.000 1.265 94 T CA 0.143 62.186 62.100 -0.095 0.000 1.036 94 T CB 1.444 70.268 68.868 -0.074 0.000 1.209 94 T HN 0.585 nan 8.240 nan 0.000 0.484 95 E N 2.628 122.823 120.200 -0.007 0.000 2.290 95 E HA 0.315 4.624 4.350 -0.069 0.000 0.277 95 E C -0.365 176.247 176.600 0.021 0.000 1.035 95 E CA -0.237 56.174 56.400 0.019 0.000 0.873 95 E CB 0.504 30.229 29.700 0.041 0.000 1.029 95 E HN 0.457 nan 8.360 nan 0.000 0.419 96 E N 1.602 121.826 120.200 0.040 0.000 2.393 96 E HA 0.205 4.513 4.350 -0.069 0.000 0.265 96 E C -0.697 175.945 176.600 0.070 0.000 0.941 96 E CA -0.750 55.680 56.400 0.049 0.000 0.801 96 E CB 1.515 31.249 29.700 0.057 0.000 1.313 96 E HN 0.606 nan 8.360 nan 0.000 0.435 97 S N -0.571 115.167 115.700 0.064 0.000 2.568 97 S HA 0.014 4.443 4.470 -0.069 0.000 0.282 97 S C 0.654 175.326 174.600 0.119 0.000 1.338 97 S CA -0.769 57.475 58.200 0.072 0.000 1.045 97 S CB 0.345 63.577 63.200 0.052 0.000 0.873 97 S HN 0.609 nan 8.310 nan 0.000 0.516 98 c N 3.404 122.084 118.600 0.134 0.000 2.633 98 c HA 0.279 4.808 4.570 -0.069 0.000 0.415 98 c C 0.909 175.127 174.090 0.213 0.000 1.393 98 c CA -0.172 56.285 56.329 0.213 0.000 1.700 98 c CB -1.338 41.285 42.510 0.188 0.000 2.541 98 c HN 0.987 nan 8.230 nan 0.000 0.603 99 K N 4.632 125.195 120.400 0.272 0.000 2.646 99 K HA 0.073 4.352 4.320 -0.069 0.000 0.206 99 K C -0.442 176.204 176.600 0.077 0.000 1.069 99 K CA -0.339 55.970 56.287 0.038 0.000 1.067 99 K CB 0.264 32.618 32.500 -0.243 0.000 0.807 99 K HN 0.776 nan 8.250 nan 0.000 0.482 100 Y N 2.501 122.967 120.300 0.276 0.000 2.717 100 Y HA -0.049 4.460 4.550 -0.069 0.000 0.330 100 Y C -0.158 175.848 175.900 0.177 0.000 1.217 100 Y CA 0.167 58.462 58.100 0.324 0.000 1.506 100 Y CB 0.293 38.953 38.460 0.334 0.000 1.268 100 Y HN 0.089 nan 8.280 nan 0.000 0.561 101 N N 8.568 126.878 118.700 -0.651 0.000 2.531 101 N HA 0.266 4.964 4.740 -0.069 0.000 0.268 101 N C -2.281 172.769 175.510 -0.765 0.000 1.023 101 N CA -2.259 50.487 53.050 -0.507 0.000 0.896 101 N CB 1.909 40.350 38.487 -0.076 0.000 1.233 101 N HN 0.387 nan 8.380 nan 0.000 0.512 102 P HA -0.175 nan 4.420 nan 0.000 0.222 102 P C 0.919 178.098 177.300 -0.202 0.000 1.142 102 P CA 0.962 63.862 63.100 -0.334 0.000 0.788 102 P CB 0.576 32.243 31.700 -0.055 0.000 0.767 103 K N -0.638 119.587 120.400 -0.292 0.000 2.283 103 K HA -0.126 4.153 4.320 -0.069 0.000 0.202 103 K C 0.875 177.152 176.600 -0.539 0.000 1.048 103 K CA 0.989 57.025 56.287 -0.418 0.000 0.948 103 K CB -0.177 31.978 32.500 -0.575 0.000 0.742 103 K HN 0.125 nan 8.250 nan 0.000 0.458 104 Y N 0.078 120.333 120.300 -0.075 0.000 2.555 104 Y HA 0.226 4.734 4.550 -0.069 0.000 0.259 104 Y C 0.434 176.362 175.900 0.046 0.000 1.179 104 Y CA -0.460 57.632 58.100 -0.013 0.000 1.230 104 Y CB 0.620 39.073 38.460 -0.012 0.000 1.146 104 Y HN -0.107 nan 8.280 nan 0.000 0.526 105 S N 0.866 116.650 115.700 0.141 0.000 2.549 105 S HA 0.257 4.686 4.470 -0.069 0.000 0.283 105 S C 0.915 175.604 174.600 0.149 0.000 1.320 105 S CA 0.086 58.415 58.200 0.216 0.000 1.058 105 S CB 0.639 63.992 63.200 0.254 0.000 0.882 105 S HN 0.304 nan 8.310 nan 0.000 0.498 106 V N 1.702 121.705 119.914 0.148 0.000 3.382 106 V HA 0.764 4.843 4.120 -0.069 0.000 0.296 106 V C 0.151 176.297 176.094 0.087 0.000 1.529 106 V CA 0.243 62.606 62.300 0.105 0.000 1.048 106 V CB -0.607 31.279 31.823 0.106 0.000 0.878 106 V HN 0.925 nan 8.190 nan 0.000 0.442 107 A N 0.368 123.245 122.820 0.096 0.000 2.593 107 A HA 0.860 5.139 4.320 -0.069 0.000 0.290 107 A C -0.999 176.624 177.584 0.065 0.000 1.126 107 A CA -0.406 51.676 52.037 0.075 0.000 0.695 107 A CB 2.108 21.156 19.000 0.080 0.000 1.290 107 A HN 0.426 nan 8.150 nan 0.000 0.414 108 N N -0.907 117.822 118.700 0.047 0.000 3.127 108 N HA 0.481 5.179 4.740 -0.069 0.000 0.239 108 N C -2.575 172.951 175.510 0.027 0.000 1.407 108 N CA -0.202 52.866 53.050 0.030 0.000 0.891 108 N CB 1.785 40.284 38.487 0.019 0.000 1.447 108 N HN 0.885 nan 8.380 nan 0.000 0.507 109 D N -1.264 119.150 120.400 0.024 0.000 2.609 109 D HA 0.192 4.791 4.640 -0.069 0.000 0.239 109 D C -1.041 175.273 176.300 0.024 0.000 1.229 109 D CA -0.402 53.611 54.000 0.022 0.000 0.808 109 D CB 1.798 42.613 40.800 0.024 0.000 1.448 109 D HN 0.188 nan 8.370 nan 0.000 0.433 110 T N -0.027 114.536 114.554 0.016 0.000 3.275 110 T HA 0.612 4.920 4.350 -0.069 0.000 0.265 110 T C 0.338 175.045 174.700 0.013 0.000 0.978 110 T CA 0.563 62.669 62.100 0.011 0.000 0.923 110 T CB -1.240 67.626 68.868 -0.004 0.000 1.126 110 T HN 1.055 nan 8.240 nan 0.000 0.538 111 G N 1.470 110.308 108.800 0.064 0.000 2.298 111 G HA2 0.299 4.217 3.960 -0.069 0.000 0.309 111 G HA3 0.299 4.217 3.960 -0.069 0.000 0.309 111 G C -1.349 173.646 174.900 0.159 0.000 1.279 111 G CA -0.300 44.853 45.100 0.089 0.000 1.042 111 G HN 0.878 nan 8.290 nan 0.000 0.480 112 F N -2.504 117.370 119.950 -0.127 0.000 2.713 112 F HA 0.798 5.283 4.527 -0.071 0.000 0.311 112 F C -0.860 174.762 175.800 -0.298 0.000 1.141 112 F CA -1.494 56.351 58.000 -0.258 0.000 0.939 112 F CB 1.338 40.258 39.000 -0.133 0.000 1.325 112 F HN 0.698 nan 8.300 nan 0.000 0.453 113 V N 1.502 121.158 119.914 -0.430 0.000 2.487 113 V HA 0.400 4.479 4.120 -0.069 0.000 0.298 113 V C -1.243 174.704 176.094 -0.246 0.000 1.028 113 V CA -0.620 61.390 62.300 -0.482 0.000 0.860 113 V CB 1.597 32.969 31.823 -0.751 0.000 0.991 113 V HN 0.707 nan 8.190 nan 0.000 0.427 114 D N 4.154 124.512 120.400 -0.070 0.000 2.317 114 D HA 0.474 5.072 4.640 -0.069 0.000 0.234 114 D C -0.152 176.160 176.300 0.019 0.000 1.112 114 D CA -0.201 53.825 54.000 0.042 0.000 0.840 114 D CB 1.942 42.800 40.800 0.096 0.000 1.078 114 D HN 0.249 nan 8.370 nan 0.000 0.486 115 I N 3.653 124.256 120.570 0.056 0.000 2.634 115 I HA 0.124 4.252 4.170 -0.069 0.000 0.284 115 I C -1.867 174.277 176.117 0.046 0.000 1.124 115 I CA -1.621 59.723 61.300 0.073 0.000 1.417 115 I CB -0.125 37.942 38.000 0.112 0.000 1.396 115 I HN 0.100 nan 8.210 nan 0.000 0.571 116 P HA 0.044 nan 4.420 nan 0.000 0.266 116 P C -0.764 176.552 177.300 0.027 0.000 1.195 116 P CA -0.237 62.882 63.100 0.031 0.000 0.768 116 P CB 0.240 31.961 31.700 0.034 0.000 0.838 117 K N 2.601 123.012 120.400 0.018 0.000 2.652 117 K HA 0.031 4.309 4.320 -0.069 0.000 0.239 117 K C -0.064 176.549 176.600 0.021 0.000 1.235 117 K CA 0.300 56.594 56.287 0.011 0.000 1.191 117 K CB -0.484 32.020 32.500 0.006 0.000 1.348 117 K HN 0.417 nan 8.250 nan 0.000 0.239 118 Q N -0.338 119.480 119.800 0.031 0.000 2.315 118 Q HA 0.140 4.438 4.340 -0.069 0.000 0.273 118 Q C 0.013 176.057 176.000 0.074 0.000 1.053 118 Q CA -0.483 55.350 55.803 0.050 0.000 0.817 118 Q CB 1.825 30.593 28.738 0.049 0.000 1.326 118 Q HN 0.163 nan 8.270 nan 0.000 0.423 119 E N 1.078 121.349 120.200 0.119 0.000 2.204 119 E HA -0.211 4.097 4.350 -0.069 0.000 0.195 119 E C 1.203 177.943 176.600 0.233 0.000 0.990 119 E CA 0.655 57.197 56.400 0.236 0.000 0.821 119 E CB 0.317 30.227 29.700 0.349 0.000 0.750 119 E HN 0.338 nan 8.360 nan 0.000 0.477 120 K N 0.814 121.290 120.400 0.127 0.000 2.097 120 K HA -0.089 4.189 4.320 -0.069 0.000 0.205 120 K C 1.964 178.619 176.600 0.091 0.000 1.050 120 K CA 1.125 57.461 56.287 0.081 0.000 0.938 120 K CB -0.041 32.487 32.500 0.046 0.000 0.718 120 K HN 0.077 nan 8.250 nan 0.000 0.442 121 A N 1.031 123.905 122.820 0.089 0.000 1.968 121 A HA -0.104 4.175 4.320 -0.069 0.000 0.217 121 A C 2.033 179.684 177.584 0.111 0.000 1.169 121 A CA 0.809 52.899 52.037 0.088 0.000 0.638 121 A CB -0.366 18.677 19.000 0.070 0.000 0.812 121 A HN 0.306 nan 8.150 nan 0.000 0.446 122 L N -0.699 120.590 121.223 0.110 0.000 2.141 122 L HA -0.060 4.238 4.340 -0.069 0.000 0.209 122 L C 2.370 179.378 176.870 0.231 0.000 1.094 122 L CA 2.263 57.154 54.840 0.085 0.000 0.763 122 L CB -0.468 41.514 42.059 -0.129 0.000 0.908 122 L HN 0.528 nan 8.230 nan 0.000 0.437 123 M N -0.902 118.886 119.600 0.314 0.000 2.086 123 M HA -0.249 4.189 4.480 -0.069 0.000 0.261 123 M C 2.174 178.601 176.300 0.212 0.000 1.067 123 M CA 1.837 57.268 55.300 0.218 0.000 1.116 123 M CB -0.114 32.441 32.600 -0.075 0.000 1.348 123 M HN 0.161 nan 8.290 nan 0.000 0.407 124 K N 0.259 120.752 120.400 0.155 0.000 2.057 124 K HA -0.115 4.163 4.320 -0.069 0.000 0.207 124 K C 2.035 178.736 176.600 0.168 0.000 1.049 124 K CA 1.483 57.859 56.287 0.148 0.000 0.931 124 K CB -0.389 32.175 32.500 0.105 0.000 0.714 124 K HN 0.451 nan 8.250 nan 0.000 0.440 125 A N 1.155 124.071 122.820 0.160 0.000 1.877 125 A HA -0.137 4.141 4.320 -0.069 0.000 0.216 125 A C 2.403 180.071 177.584 0.141 0.000 1.186 125 A CA 1.543 53.652 52.037 0.119 0.000 0.620 125 A CB -0.759 18.326 19.000 0.143 0.000 0.822 125 A HN 0.079 nan 8.150 nan 0.000 0.443 126 V N -0.269 119.810 119.914 0.274 0.000 2.407 126 V HA -0.236 3.843 4.120 -0.069 0.000 0.248 126 V C 2.941 179.361 176.094 0.543 0.000 1.055 126 V CA 1.929 64.484 62.300 0.425 0.000 1.049 126 V CB -1.085 31.094 31.823 0.594 0.000 0.662 126 V HN 0.620 nan 8.190 nan 0.000 0.455 127 A N 0.248 123.327 122.820 0.433 0.000 2.016 127 A HA -0.109 4.170 4.320 -0.069 0.000 0.217 127 A C 2.334 180.143 177.584 0.375 0.000 1.162 127 A CA 1.904 54.161 52.037 0.366 0.000 0.662 127 A CB -0.446 18.721 19.000 0.278 0.000 0.812 127 A HN 0.623 nan 8.150 nan 0.000 0.450 128 T N -5.148 109.549 114.554 0.239 0.000 2.990 128 T HA 0.234 4.542 4.350 -0.069 0.000 0.250 128 T C 1.320 176.010 174.700 -0.017 0.000 1.041 128 T CA 0.907 63.087 62.100 0.133 0.000 1.010 128 T CB 0.368 69.285 68.868 0.081 0.000 1.003 128 T HN -0.006 nan 8.240 nan 0.000 0.499 129 V N 0.670 120.502 119.914 -0.136 0.000 2.806 129 V HA 0.623 4.701 4.120 -0.069 0.000 0.239 129 V C 1.616 177.374 176.094 -0.559 0.000 1.113 129 V CA 0.995 63.062 62.300 -0.389 0.000 1.137 129 V CB -0.048 31.329 31.823 -0.742 0.000 0.865 129 V HN 0.949 nan 8.190 nan 0.000 0.482 130 G N -0.156 108.240 108.800 -0.673 0.000 2.280 130 G HA2 -0.010 3.909 3.960 -0.069 0.000 0.277 130 G HA3 -0.010 3.909 3.960 -0.069 0.000 0.277 130 G C -3.154 171.406 174.900 -0.568 0.000 1.288 130 G CA -0.740 43.480 45.100 -1.467 0.000 1.075 130 G HN 0.126 nan 8.290 nan 0.000 0.480 131 P HA 0.376 nan 4.420 nan 0.000 0.264 131 P C -0.147 177.188 177.300 0.059 0.000 1.183 131 P CA 0.183 63.317 63.100 0.057 0.000 0.763 131 P CB 0.344 32.114 31.700 0.116 0.000 0.807 132 I N 1.694 122.338 120.570 0.123 0.000 2.474 132 I HA 0.217 4.345 4.170 -0.069 0.000 0.294 132 I C 0.436 176.626 176.117 0.121 0.000 1.005 132 I CA -0.533 60.846 61.300 0.132 0.000 1.113 132 I CB 1.656 39.730 38.000 0.124 0.000 1.289 132 I HN 0.166 nan 8.210 nan 0.000 0.436 133 S N 4.845 120.644 115.700 0.165 0.000 2.523 133 S HA 0.596 5.024 4.470 -0.069 0.000 0.275 133 S C -0.035 174.589 174.600 0.040 0.000 1.281 133 S CA -0.508 57.762 58.200 0.117 0.000 1.050 133 S CB 1.088 64.416 63.200 0.214 0.000 0.937 133 S HN 0.502 nan 8.310 nan 0.000 0.492 134 V N -0.090 119.798 119.914 -0.043 0.000 3.147 134 V HA 1.000 5.079 4.120 -0.069 0.000 0.306 134 V C -0.634 175.373 176.094 -0.144 0.000 1.209 134 V CA -1.313 60.928 62.300 -0.097 0.000 1.023 134 V CB 1.492 33.225 31.823 -0.150 0.000 1.059 134 V HN 0.884 nan 8.190 nan 0.000 0.435 135 A N 3.572 126.305 122.820 -0.145 0.000 2.317 135 A HA 0.940 5.218 4.320 -0.069 0.000 0.327 135 A C -0.757 176.725 177.584 -0.170 0.000 1.178 135 A CA -0.716 51.224 52.037 -0.162 0.000 0.817 135 A CB 1.005 19.927 19.000 -0.130 0.000 1.189 135 A HN 0.831 nan 8.150 nan 0.000 0.489 136 I N 1.048 121.500 120.570 -0.197 0.000 2.892 136 I HA 0.296 4.424 4.170 -0.069 0.000 0.306 136 I C -0.849 175.148 176.117 -0.200 0.000 1.078 136 I CA -0.592 60.580 61.300 -0.213 0.000 1.032 136 I CB 2.124 39.950 38.000 -0.290 0.000 1.229 136 I HN 0.770 nan 8.210 nan 0.000 0.435 137 D N 3.851 124.139 120.400 -0.186 0.000 2.422 137 D HA 0.426 5.024 4.640 -0.069 0.000 0.227 137 D C 0.234 176.434 176.300 -0.167 0.000 1.190 137 D CA -0.146 53.779 54.000 -0.125 0.000 0.905 137 D CB 0.884 41.647 40.800 -0.062 0.000 1.034 137 D HN 0.561 nan 8.370 nan 0.000 0.507 138 A N 2.995 125.660 122.820 -0.258 0.000 2.545 138 A HA 0.403 4.681 4.320 -0.069 0.000 0.277 138 A C 1.449 179.002 177.584 -0.050 0.000 1.301 138 A CA -0.134 51.646 52.037 -0.427 0.000 0.935 138 A CB 0.009 18.473 19.000 -0.894 0.000 1.093 138 A HN 0.525 nan 8.150 nan 0.000 0.519 139 G N 0.143 108.924 108.800 -0.031 0.000 3.356 139 G HA2 0.368 4.287 3.960 -0.069 0.000 0.239 139 G HA3 0.368 4.287 3.960 -0.069 0.000 0.239 139 G C -0.136 174.431 174.900 -0.555 0.000 1.252 139 G CA 0.093 45.055 45.100 -0.230 0.000 1.611 139 G HN 0.635 nan 8.290 nan 0.000 0.580 140 H N -2.064 117.048 119.070 0.070 0.000 2.930 140 H HA 0.263 4.779 4.556 -0.067 0.000 0.371 140 H C 0.615 175.967 175.328 0.040 0.000 1.169 140 H CA -0.866 55.229 56.048 0.078 0.000 1.157 140 H CB 1.416 31.258 29.762 0.132 0.000 1.789 140 H HN 0.083 nan 8.280 nan 0.000 0.547 141 E N 0.720 120.934 120.200 0.023 0.000 2.097 141 E HA -0.235 4.074 4.350 -0.069 0.000 0.196 141 E C 1.764 178.135 176.600 -0.382 0.000 1.000 141 E CA 1.974 58.150 56.400 -0.374 0.000 0.804 141 E CB 0.029 29.593 29.700 -0.227 0.000 0.740 141 E HN 0.652 nan 8.360 nan 0.000 0.454 142 S N 0.959 116.727 115.700 0.113 0.000 2.370 142 S HA -0.225 4.204 4.470 -0.069 0.000 0.226 142 S C 1.933 176.816 174.600 0.472 0.000 1.033 142 S CA 1.070 59.481 58.200 0.353 0.000 1.011 142 S CB -0.617 62.847 63.200 0.441 0.000 0.852 142 S HN 0.317 nan 8.310 nan 0.000 0.457 143 F N 2.040 122.168 119.950 0.296 0.000 2.146 143 F HA 0.120 4.604 4.527 -0.072 0.000 0.298 143 F C 2.007 178.013 175.800 0.344 0.000 1.096 143 F CA 1.084 59.073 58.000 -0.019 0.000 1.275 143 F CB -0.576 38.375 39.000 -0.081 0.000 1.008 143 F HN 0.256 nan 8.300 nan 0.000 0.480 144 L N -0.838 120.569 121.223 0.306 0.000 2.131 144 L HA -0.158 4.140 4.340 -0.069 0.000 0.210 144 L C 1.487 178.642 176.870 0.474 0.000 1.092 144 L CA 1.609 56.689 54.840 0.399 0.000 0.759 144 L CB -0.699 41.382 42.059 0.036 0.000 0.903 144 L HN 0.062 nan 8.230 nan 0.000 0.435 145 F N -2.111 117.998 119.950 0.266 0.000 2.765 145 F HA 0.168 4.654 4.527 -0.069 0.000 0.302 145 F C 0.557 176.353 175.800 -0.005 0.000 1.111 145 F CA -1.493 56.582 58.000 0.125 0.000 1.359 145 F CB -1.716 37.352 39.000 0.113 0.000 1.097 145 F HN -0.059 nan 8.300 nan 0.000 0.577 146 Y N 2.199 122.477 120.300 -0.037 0.000 2.895 146 Y HA -0.013 4.495 4.550 -0.069 0.000 0.334 146 Y C 0.998 176.600 175.900 -0.496 0.000 1.261 146 Y CA 0.347 58.270 58.100 -0.294 0.000 1.560 146 Y CB 0.503 38.609 38.460 -0.591 0.000 1.253 146 Y HN 0.049 nan 8.280 nan 0.000 0.582 147 K N 2.478 122.230 120.400 -1.080 0.000 2.410 147 K HA 0.175 4.453 4.320 -0.069 0.000 0.204 147 K C -0.750 175.241 176.600 -1.016 0.000 1.268 147 K CA 0.618 56.392 56.287 -0.855 0.000 0.896 147 K CB 0.499 32.744 32.500 -0.425 0.000 1.401 147 K HN 0.678 nan 8.250 nan 0.000 0.479 148 E N -1.176 118.443 120.200 -0.969 0.000 2.445 148 E HA 0.644 4.952 4.350 -0.069 0.000 0.279 148 E C -0.053 176.399 176.600 -0.247 0.000 1.018 148 E CA -0.694 55.374 56.400 -0.553 0.000 0.816 148 E CB 0.761 30.292 29.700 -0.281 0.000 1.356 148 E HN 0.156 nan 8.360 nan 0.000 0.462 149 G N -0.314 108.468 108.800 -0.031 0.000 2.698 149 G HA2 -0.060 3.859 3.960 -0.069 0.000 0.225 149 G HA3 -0.060 3.859 3.960 -0.069 0.000 0.225 149 G C -0.968 174.066 174.900 0.224 0.000 1.345 149 G CA -0.461 44.681 45.100 0.070 0.000 0.871 149 G HN 0.597 nan 8.290 nan 0.000 0.540 150 I N 0.717 121.393 120.570 0.178 0.000 2.337 150 I HA 0.361 4.490 4.170 -0.069 0.000 0.291 150 I C 0.416 176.740 176.117 0.344 0.000 1.046 150 I CA -0.347 61.091 61.300 0.231 0.000 1.324 150 I CB 0.822 38.931 38.000 0.182 0.000 1.409 150 I HN 0.532 nan 8.210 nan 0.000 0.494 151 Y N 7.959 128.410 120.300 0.251 0.000 2.402 151 Y HA 0.359 4.867 4.550 -0.069 0.000 0.333 151 Y C -0.994 175.120 175.900 0.357 0.000 1.076 151 Y CA -0.462 57.798 58.100 0.267 0.000 1.299 151 Y CB 0.427 38.930 38.460 0.072 0.000 1.197 151 Y HN 0.449 nan 8.280 nan 0.000 0.517 152 F N 6.696 126.401 119.950 -0.408 0.000 2.745 152 F HA 0.313 4.799 4.527 -0.069 0.000 0.343 152 F C -1.465 174.104 175.800 -0.384 0.000 1.196 152 F CA -0.819 56.955 58.000 -0.377 0.000 1.021 152 F CB 0.871 39.679 39.000 -0.320 0.000 1.297 152 F HN 0.484 nan 8.300 nan 0.000 0.486 153 E N 8.464 128.230 120.200 -0.722 0.000 2.035 153 E HA 0.449 4.757 4.350 -0.069 0.000 0.271 153 E C -2.259 173.981 176.600 -0.600 0.000 0.953 153 E CA -2.813 53.221 56.400 -0.610 0.000 0.777 153 E CB 1.403 30.758 29.700 -0.575 0.000 1.104 153 E HN 0.326 nan 8.360 nan 0.000 0.408 154 P HA -0.148 nan 4.420 nan 0.000 0.218 154 P C 0.143 177.347 177.300 -0.159 0.000 1.146 154 P CA 1.274 64.261 63.100 -0.188 0.000 0.820 154 P CB 0.300 32.020 31.700 0.033 0.000 0.778 155 D N -2.517 117.754 120.400 -0.215 0.000 2.358 155 D HA 0.036 4.635 4.640 -0.069 0.000 0.224 155 D C -0.245 175.917 176.300 -0.229 0.000 1.123 155 D CA -0.238 53.676 54.000 -0.143 0.000 0.833 155 D CB -0.506 40.282 40.800 -0.019 0.000 0.946 155 D HN 0.019 nan 8.370 nan 0.000 0.505 156 c N -0.009 118.372 118.600 -0.364 0.000 2.657 156 c HA 0.507 5.035 4.570 -0.069 0.000 0.404 156 c C 0.494 174.500 174.090 -0.140 0.000 1.291 156 c CA -0.327 55.801 56.329 -0.334 0.000 2.218 156 c CB 0.346 42.490 42.510 -0.610 0.000 2.687 156 c HN 0.328 nan 8.230 nan 0.000 0.634 157 S N 0.862 116.520 115.700 -0.070 0.000 2.503 157 S HA 0.460 4.889 4.470 -0.069 0.000 0.301 157 S C 0.463 175.025 174.600 -0.062 0.000 1.087 157 S CA -0.324 57.855 58.200 -0.037 0.000 1.042 157 S CB 1.273 64.475 63.200 0.002 0.000 1.043 157 S HN 0.924 nan 8.310 nan 0.000 0.489 158 S N 2.757 118.434 115.700 -0.039 0.000 2.583 158 S HA 0.351 4.780 4.470 -0.069 0.000 0.239 158 S C 0.431 175.013 174.600 -0.030 0.000 0.966 158 S CA -0.365 57.813 58.200 -0.037 0.000 0.973 158 S CB -0.263 62.933 63.200 -0.006 0.000 0.794 158 S HN 0.798 nan 8.310 nan 0.000 0.463 159 E N 1.301 121.484 120.200 -0.029 0.000 2.441 159 E HA 0.022 4.330 4.350 -0.069 0.000 0.207 159 E C -0.286 176.294 176.600 -0.034 0.000 0.803 159 E CA 0.366 56.751 56.400 -0.026 0.000 1.240 159 E CB 0.107 29.798 29.700 -0.015 0.000 1.233 159 E HN 0.582 nan 8.360 nan 0.000 0.590 160 D N 1.326 121.706 120.400 -0.034 0.000 3.133 160 D HA 0.133 4.732 4.640 -0.069 0.000 0.288 160 D C -0.242 176.028 176.300 -0.050 0.000 1.346 160 D CA -0.407 53.570 54.000 -0.038 0.000 0.934 160 D CB -0.226 40.556 40.800 -0.030 0.000 1.042 160 D HN -0.114 nan 8.370 nan 0.000 0.506 161 M N 1.486 121.048 119.600 -0.063 0.000 2.249 161 M HA 0.127 4.566 4.480 -0.069 0.000 0.340 161 M C 0.873 177.133 176.300 -0.068 0.000 1.166 161 M CA 0.358 55.610 55.300 -0.080 0.000 1.115 161 M CB 0.691 33.233 32.600 -0.096 0.000 1.606 161 M HN 0.124 nan 8.290 nan 0.000 0.448 162 D N -0.937 119.427 120.400 -0.060 0.000 2.525 162 D HA 0.081 4.679 4.640 -0.069 0.000 0.231 162 D C -0.536 175.790 176.300 0.043 0.000 1.216 162 D CA -0.041 53.945 54.000 -0.024 0.000 0.813 162 D CB -0.057 40.726 40.800 -0.028 0.000 1.108 162 D HN 0.584 nan 8.370 nan 0.000 0.524 163 H N 0.195 119.177 119.070 -0.147 0.000 2.840 163 H HA 0.626 5.140 4.556 -0.070 0.000 0.340 163 H C -0.424 174.797 175.328 -0.177 0.000 1.004 163 H CA -0.535 55.414 56.048 -0.164 0.000 1.288 163 H CB 1.747 31.334 29.762 -0.292 0.000 1.607 163 H HN 0.042 nan 8.280 nan 0.000 0.522 164 G N 3.869 112.418 108.800 -0.418 0.000 2.339 164 G HA2 0.526 4.445 3.960 -0.069 0.000 0.287 164 G HA3 0.526 4.445 3.960 -0.069 0.000 0.287 164 G C -0.430 174.116 174.900 -0.590 0.000 1.163 164 G CA 0.162 45.036 45.100 -0.376 0.000 0.872 164 G HN 0.655 nan 8.290 nan 0.000 0.464 165 V N 0.544 120.209 119.914 -0.416 0.000 3.087 165 V HA 0.852 4.931 4.120 -0.069 0.000 0.311 165 V C -1.021 174.975 176.094 -0.164 0.000 1.333 165 V CA -1.318 60.772 62.300 -0.351 0.000 1.054 165 V CB 1.592 33.203 31.823 -0.352 0.000 1.123 165 V HN 0.666 nan 8.190 nan 0.000 0.473 166 L N 0.363 121.523 121.223 -0.104 0.000 2.409 166 L HA 0.770 5.069 4.340 -0.069 0.000 0.272 166 L C -0.822 176.087 176.870 0.066 0.000 0.980 166 L CA -0.356 54.481 54.840 -0.005 0.000 0.826 166 L CB 1.937 44.007 42.059 0.018 0.000 1.268 166 L HN 0.605 nan 8.230 nan 0.000 0.407 167 V N 5.974 125.953 119.914 0.108 0.000 2.368 167 V HA 0.179 4.257 4.120 -0.069 0.000 0.266 167 V C 0.933 177.203 176.094 0.293 0.000 1.045 167 V CA 0.106 62.529 62.300 0.206 0.000 0.899 167 V CB 1.235 33.151 31.823 0.155 0.000 1.006 167 V HN 0.700 nan 8.190 nan 0.000 0.470 168 V N 2.268 122.393 119.914 0.353 0.000 3.650 168 V HA 0.752 4.831 4.120 -0.069 0.000 0.271 168 V C 0.765 177.073 176.094 0.357 0.000 1.281 168 V CA 1.030 63.569 62.300 0.397 0.000 1.120 168 V CB -0.197 31.865 31.823 0.399 0.000 0.856 168 V HN 0.952 nan 8.190 nan 0.000 0.443 169 G N -0.228 108.766 108.800 0.324 0.000 2.356 169 G HA2 0.530 4.449 3.960 -0.069 0.000 0.281 169 G HA3 0.530 4.449 3.960 -0.069 0.000 0.281 169 G C -1.491 173.590 174.900 0.301 0.000 1.246 169 G CA -0.043 45.135 45.100 0.129 0.000 0.889 169 G HN 1.197 nan 8.290 nan 0.000 0.486 170 Y N -2.386 117.931 120.300 0.028 0.000 2.687 170 Y HA 0.783 5.301 4.550 -0.052 0.000 0.338 170 Y C 0.013 175.707 175.900 -0.343 0.000 1.189 170 Y CA -0.433 57.575 58.100 -0.155 0.000 1.097 170 Y CB 0.867 39.161 38.460 -0.275 0.000 1.342 170 Y HN 1.966 nan 8.280 nan 0.000 0.461 171 G N 0.621 109.126 108.800 -0.491 0.000 2.494 171 G HA2 0.600 4.519 3.960 -0.069 0.000 0.308 171 G HA3 0.600 4.519 3.960 -0.069 0.000 0.308 171 G C -2.139 172.414 174.900 -0.577 0.000 1.263 171 G CA -0.343 44.496 45.100 -0.435 0.000 0.840 171 G HN 1.282 nan 8.290 nan 0.000 0.479 172 F N -1.055 118.666 119.950 -0.381 0.000 2.626 172 F HA 0.881 5.379 4.527 -0.049 0.000 0.311 172 F C -0.679 175.197 175.800 0.126 0.000 1.088 172 F CA -1.440 56.482 58.000 -0.130 0.000 0.949 172 F CB 1.401 40.340 39.000 -0.100 0.000 1.322 172 F HN 0.507 nan 8.300 nan 0.000 0.461 173 E N 0.849 121.177 120.200 0.213 0.000 2.235 173 E HA 0.606 4.915 4.350 -0.069 0.000 0.265 173 E C -0.904 175.767 176.600 0.119 0.000 0.940 173 E CA -1.013 55.440 56.400 0.089 0.000 0.819 173 E CB 2.249 32.023 29.700 0.123 0.000 1.206 173 E HN 0.800 nan 8.360 nan 0.000 0.409 181 K N 0.808 121.258 120.400 0.083 0.000 2.098 181 K HA 0.486 4.765 4.320 -0.069 0.000 0.258 181 K C -1.021 175.596 176.600 0.028 0.000 0.973 181 K CA -0.482 55.790 56.287 -0.025 0.000 0.898 181 K CB 1.184 33.593 32.500 -0.153 0.000 1.057 181 K HN 0.238 nan 8.250 nan 0.000 0.447 182 Y N -2.216 118.047 120.300 -0.061 0.000 2.609 182 Y HA 0.473 4.988 4.550 -0.060 0.000 0.336 182 Y C -1.895 173.968 175.900 -0.061 0.000 1.129 182 Y CA -1.676 56.413 58.100 -0.019 0.000 1.040 182 Y CB 0.584 39.109 38.460 0.108 0.000 1.310 182 Y HN 0.516 nan 8.280 nan 0.000 0.460 183 W N 2.957 124.492 121.300 0.393 0.000 2.433 183 W HA 0.621 5.254 4.660 -0.046 0.000 0.315 183 W C -0.699 176.083 176.519 0.437 0.000 1.087 183 W CA -0.832 56.715 57.345 0.336 0.000 1.205 183 W CB 1.656 31.264 29.460 0.246 0.000 1.288 183 W HN 0.488 nan 8.180 nan 0.000 0.504 184 L N 4.601 126.203 121.223 0.632 0.000 2.283 184 L HA 0.389 4.688 4.340 -0.069 0.000 0.287 184 L C -0.625 176.530 176.870 0.476 0.000 1.073 184 L CA -0.408 54.745 54.840 0.522 0.000 0.822 184 L CB 0.208 42.510 42.059 0.405 0.000 1.186 184 L HN 0.170 nan 8.230 nan 0.000 0.436 185 V N 5.456 125.628 119.914 0.429 0.000 2.495 185 V HA 0.315 4.394 4.120 -0.069 0.000 0.298 185 V C 0.040 176.206 176.094 0.120 0.000 1.031 185 V CA -0.851 61.614 62.300 0.275 0.000 0.871 185 V CB 1.951 33.897 31.823 0.204 0.000 0.988 185 V HN 0.602 nan 8.190 nan 0.000 0.432 186 K N 3.984 124.325 120.400 -0.099 0.000 2.211 186 K HA 0.357 4.636 4.320 -0.069 0.000 0.275 186 K C -0.341 176.061 176.600 -0.331 0.000 1.024 186 K CA -0.430 55.519 56.287 -0.565 0.000 0.887 186 K CB 0.837 33.065 32.500 -0.452 0.000 1.084 186 K HN 0.715 nan 8.250 nan 0.000 0.463 187 N N 0.632 119.124 118.700 -0.348 0.000 2.530 187 N HA 0.212 4.911 4.740 -0.069 0.000 0.283 187 N C -0.673 174.644 175.510 -0.323 0.000 1.238 187 N CA -0.421 52.400 53.050 -0.382 0.000 0.971 187 N CB 1.451 39.575 38.487 -0.604 0.000 1.195 187 N HN 0.556 nan 8.380 nan 0.000 0.583 188 S N -0.468 115.017 115.700 -0.359 0.000 2.668 188 S HA 0.290 4.718 4.470 -0.069 0.000 0.244 188 S C -0.622 173.930 174.600 -0.080 0.000 1.140 188 S CA -0.670 57.362 58.200 -0.280 0.000 1.134 188 S CB -0.555 62.396 63.200 -0.415 0.000 0.954 188 S HN 0.524 nan 8.310 nan 0.000 0.490 189 W N 2.140 123.248 121.300 -0.321 0.000 2.693 189 W HA 0.627 5.248 4.660 -0.065 0.000 0.415 189 W C 1.075 177.522 176.519 -0.121 0.000 0.932 189 W CA -0.558 56.610 57.345 -0.295 0.000 2.200 189 W CB -0.195 28.959 29.460 -0.512 0.000 1.188 189 W HN 0.768 nan 8.180 nan 0.000 0.665 190 G N 1.506 110.368 108.800 0.104 0.000 2.781 190 G HA2 -0.271 3.648 3.960 -0.069 0.000 0.683 190 G HA3 -0.271 3.648 3.960 -0.069 0.000 0.683 190 G C 0.591 175.604 174.900 0.188 0.000 1.390 190 G CA -0.194 44.974 45.100 0.113 0.000 0.850 190 G HN 0.365 nan 8.290 nan 0.000 0.557 191 E N -0.268 120.028 120.200 0.160 0.000 2.476 191 E HA 0.139 4.448 4.350 -0.069 0.000 0.191 191 E C 0.857 177.562 176.600 0.174 0.000 1.064 191 E CA 0.570 57.079 56.400 0.183 0.000 0.866 191 E CB 0.304 30.091 29.700 0.144 0.000 0.952 191 E HN 0.448 nan 8.360 nan 0.000 0.492 192 E N 0.260 120.569 120.200 0.183 0.000 2.463 192 E HA 0.036 4.345 4.350 -0.069 0.000 0.193 192 E C -0.686 176.035 176.600 0.203 0.000 1.041 192 E CA 0.031 56.519 56.400 0.146 0.000 0.879 192 E CB -0.043 29.722 29.700 0.109 0.000 0.997 192 E HN 0.364 nan 8.360 nan 0.000 0.478 193 W N 1.027 122.379 121.300 0.087 0.000 2.606 193 W HA 0.450 5.067 4.660 -0.072 0.000 0.332 193 W C 0.936 177.517 176.519 0.104 0.000 1.052 193 W CA 0.421 57.834 57.345 0.114 0.000 1.223 193 W CB 0.921 30.507 29.460 0.211 0.000 1.383 193 W HN 0.247 nan 8.180 nan 0.000 0.524 194 G N 4.091 112.302 108.800 -0.982 0.000 2.594 194 G HA2 -0.344 3.574 3.960 -0.069 0.000 0.297 194 G HA3 -0.344 3.574 3.960 -0.069 0.000 0.297 194 G C -0.080 174.623 174.900 -0.329 0.000 1.273 194 G CA 0.596 45.150 45.100 -0.909 0.000 0.974 194 G HN 0.733 nan 8.290 nan 0.000 0.552 195 M N 2.118 121.668 119.600 -0.082 0.000 2.923 195 M HA 0.426 4.864 4.480 -0.069 0.000 0.311 195 M C 1.359 177.750 176.300 0.150 0.000 1.376 195 M CA 0.900 56.210 55.300 0.016 0.000 1.468 195 M CB 0.149 32.786 32.600 0.061 0.000 1.151 195 M HN 2.034 nan 8.290 nan 0.000 0.517 196 G N 1.014 109.887 108.800 0.123 0.000 2.225 196 G HA2 -0.209 3.709 3.960 -0.069 0.000 0.267 196 G HA3 -0.209 3.709 3.960 -0.069 0.000 0.267 196 G C 0.762 175.846 174.900 0.307 0.000 1.024 196 G CA 0.480 45.692 45.100 0.186 0.000 0.784 196 G HN 1.137 nan 8.290 nan 0.000 0.507 197 G N -2.898 106.112 108.800 0.349 0.000 2.195 197 G HA2 -0.191 3.728 3.960 -0.069 0.000 0.224 197 G HA3 -0.191 3.728 3.960 -0.069 0.000 0.224 197 G C 0.261 175.345 174.900 0.308 0.000 0.990 197 G CA 0.616 45.938 45.100 0.370 0.000 0.639 197 G HN 1.192 nan 8.290 nan 0.000 0.514 198 Y N -0.881 119.593 120.300 0.289 0.000 2.534 198 Y HA 0.755 5.262 4.550 -0.071 0.000 0.329 198 Y C 0.374 176.438 175.900 0.273 0.000 1.154 198 Y CA -0.508 57.750 58.100 0.263 0.000 1.192 198 Y CB 2.264 40.822 38.460 0.164 0.000 1.275 198 Y HN 0.404 nan 8.280 nan 0.000 0.491 199 V N 2.047 122.186 119.914 0.374 0.000 2.932 199 V HA 0.459 4.537 4.120 -0.069 0.000 0.307 199 V C -1.629 174.575 176.094 0.183 0.000 1.147 199 V CA -1.165 61.208 62.300 0.122 0.000 0.951 199 V CB 2.075 33.793 31.823 -0.174 0.000 1.031 199 V HN 0.734 nan 8.190 nan 0.000 0.426 200 K N 7.087 127.569 120.400 0.137 0.000 2.300 200 K HA 0.500 4.779 4.320 -0.069 0.000 0.264 200 K C -0.511 176.271 176.600 0.303 0.000 1.083 200 K CA -0.533 55.867 56.287 0.189 0.000 0.958 200 K CB 0.968 33.379 32.500 -0.147 0.000 1.318 200 K HN 0.563 nan 8.250 nan 0.000 0.448 201 M N 1.870 121.725 119.600 0.425 0.000 2.233 201 M HA 0.159 4.597 4.480 -0.069 0.000 0.350 201 M C 0.502 177.135 176.300 0.556 0.000 1.176 201 M CA -0.435 55.173 55.300 0.514 0.000 1.150 201 M CB 0.744 33.647 32.600 0.504 0.000 1.530 201 M HN 0.569 nan 8.290 nan 0.000 0.459 202 A N 3.961 127.095 122.820 0.523 0.000 2.545 202 A HA 0.099 4.377 4.320 -0.069 0.000 0.253 202 A C 0.295 178.118 177.584 0.398 0.000 1.074 202 A CA 0.197 52.467 52.037 0.389 0.000 0.760 202 A CB -0.240 18.942 19.000 0.302 0.000 1.005 202 A HN 0.793 nan 8.150 nan 0.000 0.506 203 K N 2.358 122.850 120.400 0.152 0.000 2.164 203 K HA 0.355 4.634 4.320 -0.069 0.000 0.258 203 K C -0.731 175.861 176.600 -0.013 0.000 0.951 203 K CA -0.479 55.768 56.287 -0.068 0.000 0.844 203 K CB 0.617 32.627 32.500 -0.817 0.000 1.099 203 K HN 0.716 nan 8.250 nan 0.000 0.435 204 D N 2.527 122.977 120.400 0.082 0.000 2.800 204 D HA -0.145 4.453 4.640 -0.069 0.000 0.232 204 D C -0.627 175.717 176.300 0.075 0.000 1.137 204 D CA 0.559 54.591 54.000 0.053 0.000 0.718 204 D CB -0.298 40.469 40.800 -0.055 0.000 1.084 204 D HN 0.570 nan 8.370 nan 0.000 0.432 205 R N 0.253 120.843 120.500 0.150 0.000 2.997 205 R HA 0.225 4.524 4.340 -0.069 0.000 0.358 205 R C 0.380 176.795 176.300 0.192 0.000 1.191 205 R CA -0.506 55.683 56.100 0.148 0.000 1.113 205 R CB 0.097 30.505 30.300 0.181 0.000 1.433 205 R HN 0.241 nan 8.270 nan 0.000 0.584 206 R N 0.769 121.358 120.500 0.149 0.000 3.322 206 R HA -0.209 4.089 4.340 -0.069 0.000 0.266 206 R C -0.340 176.054 176.300 0.157 0.000 1.072 206 R CA 0.556 56.737 56.100 0.135 0.000 0.715 206 R CB -1.955 28.418 30.300 0.122 0.000 1.199 206 R HN 0.486 nan 8.270 nan 0.000 0.421 207 N N 0.579 119.388 118.700 0.182 0.000 2.696 207 N HA -0.232 4.466 4.740 -0.069 0.000 0.256 207 N C -0.432 175.183 175.510 0.174 0.000 1.031 207 N CA 1.361 54.511 53.050 0.167 0.000 0.730 207 N CB -0.597 37.944 38.487 0.090 0.000 0.894 207 N HN 0.567 nan 8.380 nan 0.000 0.544 208 H N 1.008 120.162 119.070 0.140 0.000 3.125 208 H HA 0.118 4.634 4.556 -0.067 0.000 0.310 208 H C 1.252 176.606 175.328 0.044 0.000 0.980 208 H CA 1.270 57.372 56.048 0.090 0.000 1.422 208 H CB 0.010 29.869 29.762 0.162 0.000 1.432 208 H HN 0.483 nan 8.280 nan 0.000 0.577 209 c N 2.835 121.174 118.600 -0.434 0.000 4.252 209 c HA -0.186 4.343 4.570 -0.069 0.000 0.285 209 c C 1.619 175.613 174.090 -0.161 0.000 1.466 209 c CA 1.225 57.348 56.329 -0.343 0.000 1.946 209 c CB -2.347 39.933 42.510 -0.383 0.000 1.366 209 c HN 1.495 nan 8.230 nan 0.000 0.783 210 G N -0.154 108.592 108.800 -0.090 0.000 2.246 210 G HA2 -0.236 3.683 3.960 -0.069 0.000 0.273 210 G HA3 -0.236 3.683 3.960 -0.069 0.000 0.273 210 G C 0.249 175.087 174.900 -0.104 0.000 1.055 210 G CA 0.497 45.555 45.100 -0.070 0.000 0.851 210 G HN 1.001 nan 8.290 nan 0.000 0.500 211 I N -1.018 119.477 120.570 -0.124 0.000 2.335 211 I HA 0.068 4.197 4.170 -0.069 0.000 0.251 211 I C 2.600 178.556 176.117 -0.268 0.000 1.129 211 I CA 2.163 63.319 61.300 -0.240 0.000 1.402 211 I CB -0.595 37.144 38.000 -0.435 0.000 1.069 211 I HN 0.485 nan 8.210 nan 0.000 0.424 212 A N -0.551 122.151 122.820 -0.196 0.000 2.379 212 A HA 0.272 4.551 4.320 -0.069 0.000 0.236 212 A C 2.101 179.640 177.584 -0.074 0.000 1.272 212 A CA 0.230 52.177 52.037 -0.150 0.000 0.886 212 A CB -0.472 18.469 19.000 -0.100 0.000 0.962 212 A HN 0.307 nan 8.150 nan 0.000 0.504 213 S N -0.072 115.586 115.700 -0.071 0.000 2.414 213 S HA 0.218 4.647 4.470 -0.069 0.000 0.227 213 S C 1.171 175.745 174.600 -0.044 0.000 1.022 213 S CA 0.961 59.133 58.200 -0.046 0.000 0.958 213 S CB 0.122 63.293 63.200 -0.048 0.000 0.797 213 S HN 0.840 nan 8.310 nan 0.000 0.493 214 A N 0.870 123.655 122.820 -0.059 0.000 3.308 214 A HA 0.751 5.030 4.320 -0.069 0.000 0.275 214 A C -0.094 177.469 177.584 -0.036 0.000 0.950 214 A CA -0.460 51.549 52.037 -0.047 0.000 0.987 214 A CB 0.091 19.049 19.000 -0.070 0.000 1.146 214 A HN 0.318 nan 8.150 nan 0.000 0.488 215 A N 0.964 123.774 122.820 -0.017 0.000 2.301 215 A HA 0.881 5.159 4.320 -0.069 0.000 0.312 215 A C 0.390 178.026 177.584 0.087 0.000 1.182 215 A CA 0.307 52.352 52.037 0.014 0.000 0.826 215 A CB 0.507 19.496 19.000 -0.018 0.000 1.134 215 A HN 1.792 nan 8.150 nan 0.000 0.501 216 S N 0.438 116.229 115.700 0.151 0.000 2.611 216 S HA 0.812 5.240 4.470 -0.069 0.000 0.268 216 S C -0.997 173.775 174.600 0.286 0.000 1.156 216 S CA -0.476 57.839 58.200 0.191 0.000 0.817 216 S CB 0.862 64.197 63.200 0.225 0.000 1.122 216 S HN 1.855 nan 8.310 nan 0.000 0.466 217 Y N -2.062 118.284 120.300 0.076 0.000 2.609 217 Y HA 0.900 5.408 4.550 -0.070 0.000 0.336 217 Y C -3.417 172.251 175.900 -0.386 0.000 1.129 217 Y CA -2.325 55.695 58.100 -0.134 0.000 1.040 217 Y CB 1.102 39.521 38.460 -0.068 0.000 1.310 217 Y HN 0.616 nan 8.280 nan 0.000 0.460 218 P HA 0.257 nan 4.420 nan 0.000 0.287 218 P C -0.884 176.369 177.300 -0.078 0.000 1.270 218 P CA -0.428 62.350 63.100 -0.536 0.000 0.844 218 P CB 2.013 33.211 31.700 -0.837 0.000 1.068 219 T N -0.671 113.849 114.554 -0.057 0.000 2.753 219 T HA 0.501 4.810 4.350 -0.069 0.000 0.297 219 T C 0.487 175.187 174.700 0.000 0.000 0.981 219 T CA -0.585 61.528 62.100 0.021 0.000 0.956 219 T CB 0.053 68.923 68.868 0.003 0.000 0.936 219 T HN 0.339 nan 8.240 nan 0.000 0.463 220 V N 0.000 119.917 119.914 0.005 0.000 2.409 220 V HA 0.000 4.078 4.120 -0.069 0.000 0.244 220 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 220 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556