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 1s7t_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.686 174.900 -0.357 0.000 0.946 1 G CA 0.000 44.985 45.100 -0.192 0.000 0.502 2 P HA 0.417 nan 4.420 nan 0.000 0.276 2 P C -1.078 175.881 177.300 -0.569 0.000 1.244 2 P CA -0.012 62.904 63.100 -0.307 0.000 0.801 2 P CB 1.092 32.710 31.700 -0.135 0.000 1.006 3 H N -0.851 118.233 119.070 0.024 0.000 2.894 3 H HA 0.559 5.116 4.556 0.002 0.000 0.368 3 H C -0.224 175.144 175.328 0.066 0.000 1.181 3 H CA -0.559 55.514 56.048 0.041 0.000 1.146 3 H CB 2.177 31.956 29.762 0.029 0.000 1.839 3 H HN 0.531 nan 8.280 nan 0.000 0.557 4 S N 1.077 116.914 115.700 0.230 0.000 2.546 4 S HA 0.473 4.944 4.470 0.002 0.000 0.274 4 S C -1.552 173.174 174.600 0.210 0.000 1.121 4 S CA -0.879 57.443 58.200 0.204 0.000 0.887 4 S CB 2.124 65.452 63.200 0.213 0.000 1.094 4 S HN 0.368 nan 8.310 nan 0.000 0.474 5 L N 2.400 123.747 121.223 0.206 0.000 2.319 5 L HA 0.711 5.052 4.340 0.002 0.000 0.281 5 L C -0.650 176.361 176.870 0.234 0.000 1.005 5 L CA -0.242 54.729 54.840 0.220 0.000 0.828 5 L CB 1.119 43.341 42.059 0.271 0.000 1.227 5 L HN 0.892 nan 8.230 nan 0.000 0.415 6 R N 4.381 125.000 120.500 0.198 0.000 2.628 6 R HA 0.526 4.868 4.340 0.002 0.000 0.288 6 R C -1.735 174.566 176.300 0.002 0.000 0.980 6 R CA -0.664 55.538 56.100 0.170 0.000 0.891 6 R CB 2.099 32.493 30.300 0.157 0.000 1.188 6 R HN 0.505 nan 8.270 nan 0.000 0.450 7 Y N 1.957 122.360 120.300 0.171 0.000 2.341 7 Y HA 0.406 4.957 4.550 0.002 0.000 0.338 7 Y C -0.517 175.362 175.900 -0.034 0.000 0.965 7 Y CA -0.647 57.566 58.100 0.189 0.000 1.108 7 Y CB 1.340 39.919 38.460 0.199 0.000 1.180 7 Y HN 0.404 nan 8.280 nan 0.000 0.458 8 F N 3.430 123.570 119.950 0.317 0.000 2.411 8 F HA 0.556 5.085 4.527 0.002 0.000 0.352 8 F C -0.124 175.725 175.800 0.081 0.000 1.123 8 F CA -1.061 57.046 58.000 0.179 0.000 1.044 8 F CB 1.402 40.501 39.000 0.165 0.000 1.135 8 F HN 0.225 nan 8.300 nan 0.000 0.461 9 V N 2.175 122.157 119.914 0.115 0.000 2.656 9 V HA 0.834 4.956 4.120 0.002 0.000 0.307 9 V C -0.779 175.190 176.094 -0.207 0.000 1.051 9 V CA -0.048 62.181 62.300 -0.119 0.000 0.893 9 V CB 1.938 33.650 31.823 -0.185 0.000 0.999 9 V HN 0.727 nan 8.190 nan 0.000 0.426 10 T N 5.130 119.504 114.554 -0.299 0.000 2.886 10 T HA 0.873 5.224 4.350 0.002 0.000 0.292 10 T C -0.392 174.167 174.700 -0.234 0.000 1.012 10 T CA -0.064 61.910 62.100 -0.209 0.000 0.982 10 T CB 1.602 70.411 68.868 -0.098 0.000 1.018 10 T HN 1.454 nan 8.240 nan 0.000 0.451 11 A N 1.866 124.632 122.820 -0.090 0.000 2.356 11 A HA 0.861 5.182 4.320 0.002 0.000 0.310 11 A C -0.771 176.876 177.584 0.105 0.000 1.075 11 A CA -0.883 51.211 52.037 0.095 0.000 0.746 11 A CB 1.518 20.660 19.000 0.236 0.000 1.221 11 A HN 1.037 nan 8.150 nan 0.000 0.443 12 V N 3.027 123.005 119.914 0.106 0.000 2.569 12 V HA 0.689 4.810 4.120 0.002 0.000 0.301 12 V C 0.026 176.179 176.094 0.098 0.000 1.044 12 V CA 0.113 62.467 62.300 0.090 0.000 0.874 12 V CB 1.524 33.371 31.823 0.040 0.000 1.002 12 V HN 1.466 nan 8.190 nan 0.000 0.424 13 S N 6.440 122.212 115.700 0.121 0.000 2.593 13 S HA 0.611 5.083 4.470 0.002 0.000 0.269 13 S C 0.098 174.743 174.600 0.075 0.000 1.334 13 S CA -0.485 57.782 58.200 0.112 0.000 1.015 13 S CB 0.734 64.024 63.200 0.149 0.000 0.912 13 S HN 1.237 nan 8.310 nan 0.000 0.541 14 R N -0.452 120.086 120.500 0.063 0.000 2.818 14 R HA 0.361 4.703 4.340 0.002 0.000 0.258 14 R C -3.477 172.847 176.300 0.040 0.000 1.797 14 R CA -1.579 54.545 56.100 0.041 0.000 1.532 14 R CB -0.093 30.225 30.300 0.029 0.000 1.413 14 R HN 0.343 nan 8.270 nan 0.000 0.622 15 P HA 0.029 nan 4.420 nan 0.000 0.264 15 P C 0.974 178.292 177.300 0.029 0.000 1.183 15 P CA 1.689 64.815 63.100 0.043 0.000 0.763 15 P CB 0.888 32.619 31.700 0.051 0.000 0.807 16 G N 2.223 111.038 108.800 0.025 0.000 2.253 16 G HA2 -0.260 3.701 3.960 0.002 0.000 0.251 16 G HA3 -0.260 3.701 3.960 0.002 0.000 0.251 16 G C 0.345 175.255 174.900 0.016 0.000 0.998 16 G CA 0.118 45.229 45.100 0.019 0.000 0.621 16 G HN 0.505 nan 8.290 nan 0.000 0.524 17 L N 0.577 121.811 121.223 0.019 0.000 3.202 17 L HA 0.581 4.923 4.340 0.002 0.000 0.278 17 L C 1.336 178.218 176.870 0.020 0.000 1.268 17 L CA 0.168 55.017 54.840 0.016 0.000 1.034 17 L CB 0.271 42.338 42.059 0.013 0.000 1.407 17 L HN 1.172 nan 8.230 nan 0.000 0.581 18 G N 0.269 109.082 108.800 0.023 0.000 2.587 18 G HA2 -0.161 3.800 3.960 0.002 0.000 0.212 18 G HA3 -0.161 3.800 3.960 0.002 0.000 0.212 18 G C -0.563 174.358 174.900 0.035 0.000 1.327 18 G CA -0.846 44.270 45.100 0.026 0.000 0.898 18 G HN 0.118 nan 8.290 nan 0.000 0.551 19 E N 1.190 121.414 120.200 0.040 0.000 2.392 19 E HA 0.422 4.773 4.350 0.002 0.000 0.259 19 E C -2.061 174.579 176.600 0.067 0.000 1.108 19 E CA -1.362 55.069 56.400 0.052 0.000 0.916 19 E CB -0.073 29.659 29.700 0.054 0.000 0.989 19 E HN 0.318 nan 8.360 nan 0.000 0.432 20 P HA 0.013 nan 4.420 nan 0.000 0.267 20 P C -0.095 177.279 177.300 0.123 0.000 1.200 20 P CA 0.178 63.342 63.100 0.107 0.000 0.772 20 P CB 0.430 32.211 31.700 0.136 0.000 0.855 21 R N 2.563 123.127 120.500 0.106 0.000 2.389 21 R HA 0.233 4.574 4.340 0.002 0.000 0.295 21 R C -1.121 175.282 176.300 0.171 0.000 1.075 21 R CA -0.160 56.005 56.100 0.108 0.000 1.005 21 R CB -0.021 30.308 30.300 0.048 0.000 0.987 21 R HN 0.470 nan 8.270 nan 0.000 0.452 22 Y N 4.871 125.213 120.300 0.070 0.000 2.391 22 Y HA 0.425 4.976 4.550 0.002 0.000 0.341 22 Y C -1.108 174.868 175.900 0.126 0.000 0.965 22 Y CA -0.949 57.210 58.100 0.098 0.000 1.067 22 Y CB 1.604 40.167 38.460 0.172 0.000 1.199 22 Y HN 0.623 nan 8.280 nan 0.000 0.450 23 M N 5.369 124.640 119.600 -0.548 0.000 2.326 23 M HA 0.447 4.929 4.480 0.002 0.000 0.292 23 M C -1.909 174.125 176.300 -0.443 0.000 1.081 23 M CA -0.293 54.809 55.300 -0.329 0.000 0.919 23 M CB 1.929 34.423 32.600 -0.176 0.000 1.634 23 M HN 0.753 nan 8.290 nan 0.000 0.451 24 E N 3.254 123.354 120.200 -0.168 0.000 2.210 24 E HA 0.618 4.969 4.350 0.002 0.000 0.266 24 E C -1.511 175.104 176.600 0.025 0.000 0.883 24 E CA -0.903 55.484 56.400 -0.020 0.000 0.761 24 E CB 2.886 32.663 29.700 0.128 0.000 1.156 24 E HN 0.416 nan 8.360 nan 0.000 0.412 25 V N 1.684 121.685 119.914 0.146 0.000 2.531 25 V HA 0.616 4.738 4.120 0.002 0.000 0.301 25 V C 0.220 176.430 176.094 0.192 0.000 1.034 25 V CA -0.860 61.489 62.300 0.082 0.000 0.865 25 V CB 1.914 33.792 31.823 0.092 0.000 0.995 25 V HN 0.776 nan 8.190 nan 0.000 0.424 26 G N 2.729 111.473 108.800 -0.094 0.000 2.388 26 G HA2 0.704 4.665 3.960 0.002 0.000 0.330 26 G HA3 0.704 4.665 3.960 0.002 0.000 0.330 26 G C -1.804 173.074 174.900 -0.037 0.000 1.142 26 G CA -0.400 44.589 45.100 -0.186 0.000 0.908 26 G HN 0.481 nan 8.290 nan 0.000 0.473 27 Y N 0.157 120.704 120.300 0.413 0.000 2.457 27 Y HA 0.457 5.008 4.550 0.002 0.000 0.343 27 Y C -0.186 175.888 175.900 0.290 0.000 0.994 27 Y CA -0.820 57.558 58.100 0.462 0.000 1.031 27 Y CB 2.844 41.536 38.460 0.387 0.000 1.246 27 Y HN 0.374 nan 8.280 nan 0.000 0.449 28 V N 3.295 123.394 119.914 0.309 0.000 2.370 28 V HA 0.215 4.336 4.120 0.002 0.000 0.283 28 V C -0.833 175.451 176.094 0.317 0.000 1.023 28 V CA -1.226 61.170 62.300 0.161 0.000 0.857 28 V CB 1.083 32.880 31.823 -0.045 0.000 0.985 28 V HN 0.861 nan 8.190 nan 0.000 0.443 29 D N 4.816 125.394 120.400 0.298 0.000 2.971 29 D HA -0.200 4.441 4.640 0.002 0.000 0.212 29 D C 0.634 177.155 176.300 0.370 0.000 1.243 29 D CA 1.309 55.484 54.000 0.291 0.000 0.781 29 D CB -0.614 40.371 40.800 0.309 0.000 0.894 29 D HN 0.917 nan 8.370 nan 0.000 0.392 30 D N -2.535 118.085 120.400 0.366 0.000 2.837 30 D HA -0.191 4.451 4.640 0.002 0.000 0.195 30 D C 0.545 177.305 176.300 0.766 0.000 1.033 30 D CA 1.950 56.219 54.000 0.449 0.000 1.021 30 D CB -1.416 39.532 40.800 0.246 0.000 1.101 30 D HN 0.620 nan 8.370 nan 0.000 0.431 31 T N -0.857 114.128 114.554 0.718 0.000 2.770 31 T HA 0.412 4.763 4.350 0.002 0.000 0.283 31 T C -0.248 174.741 174.700 0.482 0.000 0.988 31 T CA -0.603 61.847 62.100 0.584 0.000 0.957 31 T CB 2.113 71.228 68.868 0.412 0.000 0.930 31 T HN 0.092 nan 8.240 nan 0.000 0.443 32 E N 3.232 123.560 120.200 0.213 0.000 2.480 32 E HA 0.159 4.511 4.350 0.002 0.000 0.258 32 E C -0.018 176.583 176.600 0.002 0.000 0.984 32 E CA 0.021 56.265 56.400 -0.259 0.000 0.930 32 E CB 0.226 29.740 29.700 -0.310 0.000 0.936 32 E HN 0.767 nan 8.360 nan 0.000 0.466 33 F N 3.888 123.683 119.950 -0.257 0.000 2.819 33 F HA 0.230 4.758 4.527 0.002 0.000 0.325 33 F C -0.493 175.171 175.800 -0.227 0.000 1.041 33 F CA -0.211 57.600 58.000 -0.316 0.000 1.184 33 F CB 0.283 39.068 39.000 -0.358 0.000 1.019 33 F HN 0.135 nan 8.300 nan 0.000 0.590 34 V N -0.398 119.041 119.914 -0.792 0.000 3.159 34 V HA 0.757 4.879 4.120 0.002 0.000 0.308 34 V C -1.089 174.782 176.094 -0.372 0.000 1.190 34 V CA -1.175 60.846 62.300 -0.465 0.000 1.037 34 V CB 1.898 33.535 31.823 -0.311 0.000 1.060 34 V HN 0.477 nan 8.190 nan 0.000 0.437 35 R N 1.334 121.610 120.500 -0.373 0.000 2.561 35 R HA 0.663 5.005 4.340 0.002 0.000 0.266 35 R C -2.626 173.387 176.300 -0.478 0.000 1.091 35 R CA -0.493 55.381 56.100 -0.376 0.000 0.927 35 R CB 2.261 32.407 30.300 -0.258 0.000 1.240 35 R HN 0.890 nan 8.270 nan 0.000 0.449 36 F N 2.912 122.525 119.950 -0.563 0.000 2.540 36 F HA 0.508 5.036 4.527 0.002 0.000 0.317 36 F C -1.317 174.372 175.800 -0.185 0.000 1.104 36 F CA -0.472 57.307 58.000 -0.368 0.000 0.913 36 F CB 1.963 40.791 39.000 -0.287 0.000 1.170 36 F HN 0.515 nan 8.300 nan 0.000 0.450 37 D N 2.368 122.302 120.400 -0.777 0.000 2.763 37 D HA 0.157 4.798 4.640 0.002 0.000 0.235 37 D C 0.259 176.207 176.300 -0.587 0.000 1.334 37 D CA -0.045 53.676 54.000 -0.465 0.000 0.950 37 D CB 1.978 42.602 40.800 -0.294 0.000 1.433 37 D HN 0.490 nan 8.370 nan 0.000 0.580 38 S N 2.340 117.883 115.700 -0.260 0.000 2.447 38 S HA -0.118 4.354 4.470 0.002 0.000 0.233 38 S C 0.914 175.458 174.600 -0.092 0.000 1.006 38 S CA 0.741 58.882 58.200 -0.098 0.000 0.957 38 S CB 0.095 63.406 63.200 0.185 0.000 0.773 38 S HN 0.358 nan 8.310 nan 0.000 0.507 39 D N 2.075 122.414 120.400 -0.100 0.000 2.340 39 D HA 0.427 5.068 4.640 0.002 0.000 0.220 39 D C 0.837 177.074 176.300 -0.105 0.000 1.039 39 D CA 0.430 54.384 54.000 -0.077 0.000 0.866 39 D CB 0.028 40.795 40.800 -0.056 0.000 0.913 39 D HN 0.607 nan 8.370 nan 0.000 0.523 40 A N 0.556 123.278 122.820 -0.164 0.000 2.466 40 A HA -0.029 4.292 4.320 0.002 0.000 0.238 40 A C 1.550 179.068 177.584 -0.111 0.000 1.074 40 A CA -0.108 51.837 52.037 -0.154 0.000 0.774 40 A CB 0.363 19.234 19.000 -0.214 0.000 1.015 40 A HN 0.089 nan 8.150 nan 0.000 0.498 41 E N 0.382 120.529 120.200 -0.089 0.000 2.086 41 E HA -0.214 4.137 4.350 0.002 0.000 0.200 41 E C 0.315 176.880 176.600 -0.057 0.000 1.012 41 E CA 1.310 57.672 56.400 -0.063 0.000 0.812 41 E CB 0.058 29.725 29.700 -0.056 0.000 0.743 41 E HN 0.668 nan 8.360 nan 0.000 0.453 42 N N 0.226 118.885 118.700 -0.069 0.000 2.531 42 N HA 0.182 4.923 4.740 0.002 0.000 0.268 42 N C -2.853 172.607 175.510 -0.082 0.000 1.023 42 N CA -1.730 51.289 53.050 -0.052 0.000 0.896 42 N CB 1.595 40.065 38.487 -0.028 0.000 1.233 42 N HN -0.195 nan 8.380 nan 0.000 0.512 43 P HA 0.164 nan 4.420 nan 0.000 0.269 43 P C -0.887 176.421 177.300 0.013 0.000 1.263 43 P CA 0.170 63.130 63.100 -0.233 0.000 0.813 43 P CB 0.121 31.700 31.700 -0.202 0.000 0.868 44 R N 1.643 122.143 120.500 -0.000 0.000 2.774 44 R HA 0.473 4.814 4.340 0.002 0.000 0.272 44 R C -1.080 175.444 176.300 0.374 0.000 1.000 44 R CA -1.099 55.185 56.100 0.307 0.000 0.906 44 R CB 0.593 30.997 30.300 0.174 0.000 1.227 44 R HN 0.050 nan 8.270 nan 0.000 0.468 45 Y N 1.987 122.570 120.300 0.472 0.000 2.620 45 Y HA -0.004 4.547 4.550 0.002 0.000 0.330 45 Y C 0.274 176.312 175.900 0.231 0.000 1.186 45 Y CA 1.150 59.503 58.100 0.422 0.000 1.467 45 Y CB 0.696 39.415 38.460 0.432 0.000 1.262 45 Y HN 0.634 nan 8.280 nan 0.000 0.550 46 E N 6.268 126.507 120.200 0.064 0.000 2.343 46 E HA 0.505 4.856 4.350 0.002 0.000 0.270 46 E C -3.191 173.254 176.600 -0.258 0.000 0.895 46 E CA -2.672 53.565 56.400 -0.273 0.000 0.767 46 E CB 2.480 32.022 29.700 -0.263 0.000 1.248 46 E HN 0.180 nan 8.360 nan 0.000 0.440 47 P HA 0.150 nan 4.420 nan 0.000 0.275 47 P C -0.236 176.931 177.300 -0.221 0.000 1.228 47 P CA -0.440 62.528 63.100 -0.220 0.000 0.786 47 P CB 0.900 32.434 31.700 -0.276 0.000 0.927 48 R N 0.397 120.768 120.500 -0.214 0.000 2.531 48 R HA 0.478 4.819 4.340 0.002 0.000 0.316 48 R C 0.138 176.319 176.300 -0.197 0.000 0.955 48 R CA -0.194 55.785 56.100 -0.201 0.000 1.120 48 R CB 0.716 30.891 30.300 -0.208 0.000 1.361 48 R HN 0.553 nan 8.270 nan 0.000 0.534 49 A N 0.392 123.032 122.820 -0.300 0.000 2.449 49 A HA 0.476 4.797 4.320 0.002 0.000 0.302 49 A C 0.684 178.037 177.584 -0.385 0.000 1.048 49 A CA -0.638 51.184 52.037 -0.359 0.000 0.708 49 A CB 1.987 20.634 19.000 -0.588 0.000 1.274 49 A HN 0.070 nan 8.150 nan 0.000 0.410 50 R N 1.376 121.779 120.500 -0.161 0.000 2.105 50 R HA -0.135 4.207 4.340 0.002 0.000 0.239 50 R C 1.592 177.902 176.300 0.017 0.000 1.135 50 R CA 2.544 58.615 56.100 -0.047 0.000 0.967 50 R CB -0.176 30.146 30.300 0.038 0.000 0.861 50 R HN 0.948 nan 8.270 nan 0.000 0.442 51 W N -0.835 120.507 121.300 0.070 0.000 2.421 51 W HA -0.152 4.509 4.660 0.000 0.000 0.270 51 W C 1.034 177.630 176.519 0.128 0.000 1.233 51 W CA 0.251 57.646 57.345 0.084 0.000 1.226 51 W CB -0.688 28.813 29.460 0.068 0.000 1.121 51 W HN 0.070 nan 8.180 nan 0.000 0.579 52 M N 1.411 120.916 119.600 -0.158 0.000 2.476 52 M HA -0.058 4.424 4.480 0.002 0.000 0.262 52 M C 1.704 178.157 176.300 0.255 0.000 1.079 52 M CA 0.972 56.282 55.300 0.016 0.000 1.104 52 M CB -1.114 31.438 32.600 -0.079 0.000 1.409 52 M HN 0.155 nan 8.290 nan 0.000 0.467 53 E N 0.197 120.482 120.200 0.143 0.000 2.331 53 E HA -0.221 4.130 4.350 0.002 0.000 0.199 53 E C 1.807 178.529 176.600 0.204 0.000 1.008 53 E CA 0.859 57.348 56.400 0.148 0.000 0.843 53 E CB -0.133 29.596 29.700 0.048 0.000 0.761 53 E HN 0.649 nan 8.360 nan 0.000 0.507 54 Q N 0.582 120.504 119.800 0.203 0.000 2.230 54 Q HA -0.043 4.298 4.340 0.002 0.000 0.202 54 Q C 0.288 176.403 176.000 0.193 0.000 0.963 54 Q CA 0.436 56.349 55.803 0.183 0.000 0.866 54 Q CB 0.171 29.015 28.738 0.177 0.000 0.931 54 Q HN 0.170 nan 8.270 nan 0.000 0.452 55 E N 1.332 121.653 120.200 0.202 0.000 2.415 55 E HA 0.085 4.436 4.350 0.002 0.000 0.263 55 E C 0.197 176.965 176.600 0.279 0.000 0.995 55 E CA 0.237 56.702 56.400 0.107 0.000 0.915 55 E CB 0.650 30.147 29.700 -0.339 0.000 0.951 55 E HN 0.217 nan 8.360 nan 0.000 0.449 56 G N 3.114 112.046 108.800 0.220 0.000 2.580 56 G HA2 0.192 4.153 3.960 0.002 0.000 0.278 56 G HA3 0.192 4.153 3.960 0.002 0.000 0.278 56 G C -1.586 173.522 174.900 0.348 0.000 1.212 56 G CA -1.034 44.226 45.100 0.266 0.000 0.939 56 G HN 0.283 nan 8.290 nan 0.000 0.513 57 P HA -0.102 nan 4.420 nan 0.000 0.221 57 P C 1.394 178.840 177.300 0.243 0.000 1.145 57 P CA 1.207 64.509 63.100 0.336 0.000 0.795 57 P CB 0.248 32.074 31.700 0.211 0.000 0.775 58 E N -1.342 118.960 120.200 0.171 0.000 2.106 58 E HA -0.226 4.125 4.350 0.002 0.000 0.192 58 E C 1.886 178.513 176.600 0.045 0.000 0.984 58 E CA 0.683 57.145 56.400 0.104 0.000 0.806 58 E CB -0.507 29.253 29.700 0.100 0.000 0.750 58 E HN 0.184 nan 8.360 nan 0.000 0.458 59 Y N -0.113 120.122 120.300 -0.107 0.000 2.097 59 Y HA -0.260 4.292 4.550 0.003 0.000 0.282 59 Y C 1.691 177.347 175.900 -0.407 0.000 1.152 59 Y CA 2.364 60.255 58.100 -0.347 0.000 1.136 59 Y CB -0.537 37.589 38.460 -0.556 0.000 0.975 59 Y HN 0.125 nan 8.280 nan 0.000 0.498 60 W N 0.125 121.539 121.300 0.190 0.000 2.402 60 W HA -0.096 4.566 4.660 0.002 0.000 0.286 60 W C 2.388 178.911 176.519 0.007 0.000 1.221 60 W CA 1.072 58.487 57.345 0.117 0.000 1.257 60 W CB -0.296 29.274 29.460 0.183 0.000 1.120 60 W HN 0.126 nan 8.180 nan 0.000 0.551 61 E N 0.746 121.047 120.200 0.169 0.000 2.112 61 E HA -0.101 4.250 4.350 0.002 0.000 0.190 61 E C 2.053 178.631 176.600 -0.037 0.000 0.979 61 E CA 1.172 57.623 56.400 0.085 0.000 0.814 61 E CB -0.137 29.612 29.700 0.082 0.000 0.762 61 E HN 0.095 nan 8.360 nan 0.000 0.460 62 R N 0.104 120.520 120.500 -0.140 0.000 2.066 62 R HA -0.056 4.286 4.340 0.002 0.000 0.232 62 R C 2.077 178.170 176.300 -0.345 0.000 1.131 62 R CA 1.385 57.347 56.100 -0.230 0.000 0.955 62 R CB -0.097 30.031 30.300 -0.287 0.000 0.851 62 R HN 0.188 nan 8.270 nan 0.000 0.432 63 E N -0.188 119.697 120.200 -0.526 0.000 2.152 63 E HA -0.090 4.261 4.350 0.002 0.000 0.192 63 E C 1.945 178.266 176.600 -0.466 0.000 0.983 63 E CA 1.202 57.151 56.400 -0.751 0.000 0.818 63 E CB -0.175 28.783 29.700 -1.236 0.000 0.758 63 E HN 0.268 nan 8.360 nan 0.000 0.467 64 T N 1.746 116.225 114.554 -0.125 0.000 2.746 64 T HA -0.138 4.213 4.350 0.002 0.000 0.267 64 T C 1.769 176.425 174.700 -0.073 0.000 1.039 64 T CA 1.105 63.249 62.100 0.072 0.000 1.142 64 T CB 0.001 68.991 68.868 0.203 0.000 0.866 64 T HN 0.030 nan 8.240 nan 0.000 0.444 65 Q N 0.892 120.632 119.800 -0.099 0.000 2.123 65 Q HA 0.074 4.416 4.340 0.002 0.000 0.199 65 Q C 2.259 178.162 176.000 -0.162 0.000 0.966 65 Q CA 1.136 56.878 55.803 -0.102 0.000 0.845 65 Q CB -0.392 28.298 28.738 -0.080 0.000 0.907 65 Q HN 0.472 nan 8.270 nan 0.000 0.439 66 K N 0.304 120.574 120.400 -0.216 0.000 2.044 66 K HA -0.150 4.171 4.320 0.002 0.000 0.210 66 K C 1.913 178.371 176.600 -0.238 0.000 1.049 66 K CA 1.397 57.541 56.287 -0.238 0.000 0.927 66 K CB -0.047 32.264 32.500 -0.315 0.000 0.713 66 K HN 0.158 nan 8.250 nan 0.000 0.443 67 A N 1.114 123.757 122.820 -0.295 0.000 1.898 67 A HA -0.167 4.154 4.320 0.002 0.000 0.216 67 A C 1.912 179.210 177.584 -0.478 0.000 1.181 67 A CA 1.639 53.447 52.037 -0.381 0.000 0.620 67 A CB -0.304 18.279 19.000 -0.695 0.000 0.819 67 A HN 0.284 nan 8.150 nan 0.000 0.442 68 K N -0.657 119.510 120.400 -0.388 0.000 2.097 68 K HA -0.065 4.256 4.320 0.002 0.000 0.206 68 K C 2.067 178.557 176.600 -0.183 0.000 1.049 68 K CA 1.035 57.199 56.287 -0.204 0.000 0.933 68 K CB -0.379 32.083 32.500 -0.062 0.000 0.717 68 K HN 0.470 nan 8.250 nan 0.000 0.442 69 G N 1.254 109.948 108.800 -0.177 0.000 2.404 69 G HA2 -0.250 3.711 3.960 0.002 0.000 0.215 69 G HA3 -0.250 3.711 3.960 0.002 0.000 0.215 69 G C 1.289 176.080 174.900 -0.183 0.000 1.174 69 G CA 0.699 45.707 45.100 -0.154 0.000 0.780 69 G HN 0.191 nan 8.290 nan 0.000 0.537 70 N N 0.596 119.178 118.700 -0.197 0.000 2.120 70 N HA -0.096 4.645 4.740 0.002 0.000 0.188 70 N C 1.997 177.309 175.510 -0.329 0.000 1.024 70 N CA 1.233 54.197 53.050 -0.144 0.000 0.852 70 N CB -0.449 38.083 38.487 0.075 0.000 1.003 70 N HN 0.606 nan 8.380 nan 0.000 0.424 71 E N 0.600 120.349 120.200 -0.752 0.000 2.070 71 E HA -0.239 4.112 4.350 0.002 0.000 0.197 71 E C 1.492 177.930 176.600 -0.270 0.000 1.004 71 E CA 1.208 57.099 56.400 -0.847 0.000 0.805 71 E CB 0.151 29.574 29.700 -0.461 0.000 0.744 71 E HN 0.262 nan 8.360 nan 0.000 0.451 72 Q N 0.093 119.786 119.800 -0.179 0.000 2.119 72 Q HA -0.107 4.234 4.340 0.002 0.000 0.201 72 Q C 2.297 178.243 176.000 -0.091 0.000 0.972 72 Q CA 1.274 57.021 55.803 -0.094 0.000 0.847 72 Q CB -0.576 28.113 28.738 -0.083 0.000 0.903 72 Q HN 0.194 nan 8.270 nan 0.000 0.433 73 S N -0.141 115.474 115.700 -0.142 0.000 2.370 73 S HA -0.116 4.356 4.470 0.002 0.000 0.226 73 S C 1.636 176.111 174.600 -0.209 0.000 1.033 73 S CA 0.956 59.035 58.200 -0.202 0.000 1.011 73 S CB -0.145 62.876 63.200 -0.299 0.000 0.852 73 S HN 0.290 nan 8.310 nan 0.000 0.457 74 F N 1.321 121.242 119.950 -0.049 0.000 2.456 74 F HA 0.305 4.833 4.527 0.002 0.000 0.298 74 F C 2.436 178.253 175.800 0.028 0.000 1.104 74 F CA 0.546 58.570 58.000 0.040 0.000 1.435 74 F CB -0.269 38.815 39.000 0.141 0.000 1.078 74 F HN 0.129 nan 8.300 nan 0.000 0.546 75 R N 0.132 120.717 120.500 0.142 0.000 2.075 75 R HA -0.114 4.227 4.340 0.002 0.000 0.232 75 R C 2.045 178.363 176.300 0.031 0.000 1.126 75 R CA 1.397 57.548 56.100 0.085 0.000 0.963 75 R CB -0.402 29.924 30.300 0.043 0.000 0.858 75 R HN 0.144 nan 8.270 nan 0.000 0.435 76 V N 1.458 121.364 119.914 -0.014 0.000 2.358 76 V HA -0.224 3.897 4.120 0.002 0.000 0.246 76 V C 1.649 177.693 176.094 -0.084 0.000 1.047 76 V CA 1.967 64.234 62.300 -0.055 0.000 1.035 76 V CB -0.463 31.316 31.823 -0.074 0.000 0.658 76 V HN 0.348 nan 8.190 nan 0.000 0.452 77 D N 0.286 120.643 120.400 -0.072 0.000 2.104 77 D HA -0.171 4.471 4.640 0.002 0.000 0.194 77 D C 2.140 178.364 176.300 -0.127 0.000 0.994 77 D CA 1.334 55.268 54.000 -0.110 0.000 0.830 77 D CB -0.339 40.448 40.800 -0.023 0.000 0.959 77 D HN 0.334 nan 8.370 nan 0.000 0.452 78 L N 0.257 121.476 121.223 -0.007 0.000 2.042 78 L HA -0.155 4.187 4.340 0.002 0.000 0.210 78 L C 2.701 179.529 176.870 -0.069 0.000 1.076 78 L CA 1.079 55.927 54.840 0.013 0.000 0.749 78 L CB -0.282 41.847 42.059 0.116 0.000 0.893 78 L HN -0.024 nan 8.230 nan 0.000 0.432 79 R N -0.462 119.995 120.500 -0.072 0.000 2.073 79 R HA -0.158 4.183 4.340 0.002 0.000 0.234 79 R C 2.273 178.459 176.300 -0.190 0.000 1.134 79 R CA 2.086 58.128 56.100 -0.097 0.000 0.952 79 R CB -0.361 29.896 30.300 -0.072 0.000 0.850 79 R HN 0.310 nan 8.270 nan 0.000 0.433 80 T N 1.441 115.831 114.554 -0.273 0.000 2.720 80 T HA -0.150 4.201 4.350 0.002 0.000 0.268 80 T C 1.601 175.872 174.700 -0.714 0.000 1.037 80 T CA 1.092 62.900 62.100 -0.488 0.000 1.144 80 T CB -0.115 68.434 68.868 -0.533 0.000 0.864 80 T HN 0.064 nan 8.240 nan 0.000 0.444 81 L N 0.502 121.377 121.223 -0.580 0.000 2.217 81 L HA 0.172 4.514 4.340 0.002 0.000 0.211 81 L C 2.191 178.931 176.870 -0.217 0.000 1.107 81 L CA 1.015 55.532 54.840 -0.538 0.000 0.783 81 L CB -0.836 40.757 42.059 -0.777 0.000 0.919 81 L HN 0.279 nan 8.230 nan 0.000 0.442 82 L N -1.195 119.920 121.223 -0.180 0.000 2.042 82 L HA -0.173 4.169 4.340 0.002 0.000 0.210 82 L C 2.483 179.329 176.870 -0.041 0.000 1.076 82 L CA 1.410 56.203 54.840 -0.078 0.000 0.749 82 L CB -1.226 40.785 42.059 -0.081 0.000 0.893 82 L HN 0.405 nan 8.230 nan 0.000 0.432 83 G N -1.024 107.704 108.800 -0.120 0.000 2.404 83 G HA2 -0.269 3.693 3.960 0.002 0.000 0.215 83 G HA3 -0.269 3.693 3.960 0.002 0.000 0.215 83 G C 1.321 176.237 174.900 0.028 0.000 1.174 83 G CA 0.387 45.449 45.100 -0.063 0.000 0.780 83 G HN 0.194 nan 8.290 nan 0.000 0.537 84 Y N -0.220 119.983 120.300 -0.161 0.000 2.207 84 Y HA -0.039 4.512 4.550 0.002 0.000 0.287 84 Y C 2.111 177.823 175.900 -0.314 0.000 1.156 84 Y CA 0.152 58.076 58.100 -0.294 0.000 1.182 84 Y CB -0.760 37.415 38.460 -0.475 0.000 0.979 84 Y HN 0.304 nan 8.280 nan 0.000 0.521 85 Y N -0.480 119.901 120.300 0.134 0.000 2.458 85 Y HA 0.154 4.705 4.550 0.002 0.000 0.256 85 Y C 0.387 176.335 175.900 0.080 0.000 1.159 85 Y CA -0.649 57.521 58.100 0.117 0.000 1.261 85 Y CB -0.815 37.742 38.460 0.163 0.000 1.119 85 Y HN 0.153 nan 8.280 nan 0.000 0.524 86 N N 1.050 119.846 118.700 0.161 0.000 2.738 86 N HA -0.234 4.508 4.740 0.002 0.000 0.249 86 N C -0.701 174.876 175.510 0.112 0.000 1.047 86 N CA 0.248 53.363 53.050 0.108 0.000 0.707 86 N CB -0.895 37.647 38.487 0.093 0.000 0.937 86 N HN 0.481 nan 8.380 nan 0.000 0.545 87 Q N 0.122 119.987 119.800 0.109 0.000 2.215 87 Q HA 0.534 4.875 4.340 0.002 0.000 0.256 87 Q C 0.278 176.319 176.000 0.069 0.000 0.972 87 Q CA -0.793 55.069 55.803 0.098 0.000 0.889 87 Q CB 1.534 30.320 28.738 0.080 0.000 1.281 87 Q HN 0.352 nan 8.270 nan 0.000 0.456 88 S N 0.336 116.089 115.700 0.088 0.000 2.645 88 S HA 0.193 4.664 4.470 0.002 0.000 0.266 88 S C 0.501 175.149 174.600 0.080 0.000 1.258 88 S CA -0.520 57.723 58.200 0.072 0.000 0.990 88 S CB 0.891 64.133 63.200 0.070 0.000 0.967 88 S HN 0.596 nan 8.310 nan 0.000 0.556 89 K N 0.709 121.146 120.400 0.060 0.000 2.459 89 K HA 0.077 4.398 4.320 0.002 0.000 0.193 89 K C 1.760 178.404 176.600 0.074 0.000 1.030 89 K CA 0.660 56.983 56.287 0.060 0.000 1.026 89 K CB -0.360 32.163 32.500 0.038 0.000 0.809 89 K HN 0.819 nan 8.250 nan 0.000 0.504 90 G N 1.080 109.925 108.800 0.074 0.000 2.683 90 G HA2 -0.004 3.958 3.960 0.002 0.000 0.213 90 G HA3 -0.004 3.958 3.960 0.002 0.000 0.213 90 G C 0.606 175.545 174.900 0.066 0.000 1.142 90 G CA 0.023 45.160 45.100 0.061 0.000 0.793 90 G HN 0.261 nan 8.290 nan 0.000 0.534 91 G N -0.271 108.594 108.800 0.109 0.000 2.451 91 G HA2 0.421 4.382 3.960 0.002 0.000 0.303 91 G HA3 0.421 4.382 3.960 0.002 0.000 0.303 91 G C -0.378 174.563 174.900 0.068 0.000 1.166 91 G CA -0.089 45.046 45.100 0.057 0.000 0.884 91 G HN 0.175 nan 8.290 nan 0.000 0.514 92 S N -0.117 115.526 115.700 -0.096 0.000 2.525 92 S HA 0.524 4.995 4.470 0.002 0.000 0.278 92 S C -0.436 173.977 174.600 -0.311 0.000 1.234 92 S CA -0.669 57.485 58.200 -0.076 0.000 1.058 92 S CB 0.218 63.374 63.200 -0.072 0.000 0.983 92 S HN 0.579 nan 8.310 nan 0.000 0.495 93 H N 1.529 120.599 119.070 0.000 0.000 2.928 93 H HA 0.441 4.998 4.556 0.002 0.000 0.371 93 H C -0.904 174.426 175.328 0.004 0.000 1.186 93 H CA -0.692 55.327 56.048 -0.049 0.000 1.134 93 H CB 2.068 31.845 29.762 0.024 0.000 1.824 93 H HN 0.528 nan 8.280 nan 0.000 0.554 94 T N 2.509 117.102 114.554 0.065 0.000 2.848 94 T HA 0.449 4.801 4.350 0.002 0.000 0.285 94 T C 0.265 175.080 174.700 0.192 0.000 0.995 94 T CA -0.592 61.560 62.100 0.086 0.000 0.970 94 T CB 1.077 69.947 68.868 0.003 0.000 0.976 94 T HN 0.281 nan 8.240 nan 0.000 0.441 95 I N 3.024 123.731 120.570 0.228 0.000 2.377 95 I HA 0.404 4.575 4.170 0.002 0.000 0.293 95 I C 0.023 176.206 176.117 0.109 0.000 0.987 95 I CA -0.731 60.726 61.300 0.261 0.000 1.185 95 I CB 1.657 39.867 38.000 0.349 0.000 1.341 95 I HN 0.436 nan 8.210 nan 0.000 0.455 96 Q N 4.866 124.747 119.800 0.135 0.000 2.365 96 Q HA 0.751 5.093 4.340 0.002 0.000 0.269 96 Q C -1.419 174.614 176.000 0.054 0.000 1.061 96 Q CA -0.846 54.995 55.803 0.063 0.000 0.816 96 Q CB 3.440 32.238 28.738 0.100 0.000 1.325 96 Q HN 0.400 nan 8.270 nan 0.000 0.446 97 V N 2.328 122.217 119.914 -0.042 0.000 2.760 97 V HA 0.525 4.646 4.120 0.002 0.000 0.309 97 V C -0.924 175.146 176.094 -0.041 0.000 1.077 97 V CA -0.780 61.439 62.300 -0.135 0.000 0.910 97 V CB 2.049 33.691 31.823 -0.301 0.000 1.008 97 V HN 0.737 nan 8.190 nan 0.000 0.424 98 I N 2.985 123.539 120.570 -0.027 0.000 2.378 98 I HA 0.751 4.922 4.170 0.002 0.000 0.291 98 I C -0.361 175.817 176.117 0.102 0.000 0.992 98 I CA 0.221 61.480 61.300 -0.069 0.000 1.154 98 I CB 1.644 39.560 38.000 -0.139 0.000 1.315 98 I HN 0.723 nan 8.210 nan 0.000 0.448 99 S N 4.702 120.501 115.700 0.165 0.000 2.547 99 S HA 0.971 5.442 4.470 0.002 0.000 0.281 99 S C -0.553 174.245 174.600 0.329 0.000 1.118 99 S CA 0.114 58.472 58.200 0.264 0.000 0.947 99 S CB 1.558 64.866 63.200 0.181 0.000 1.053 99 S HN 1.123 nan 8.310 nan 0.000 0.482 100 G N 1.298 110.142 108.800 0.073 0.000 2.317 100 G HA2 0.472 4.433 3.960 0.002 0.000 0.293 100 G HA3 0.472 4.433 3.960 0.002 0.000 0.293 100 G C -1.059 173.404 174.900 -0.729 0.000 1.287 100 G CA 0.072 45.107 45.100 -0.109 0.000 0.850 100 G HN 1.745 nan 8.290 nan 0.000 0.515 101 c N -1.375 117.004 118.600 -0.369 0.000 3.086 101 c HA 0.914 5.486 4.570 0.002 0.000 0.311 101 c C -0.771 173.306 174.090 -0.021 0.000 1.260 101 c CA -1.131 55.023 56.329 -0.292 0.000 1.426 101 c CB 1.228 43.640 42.510 -0.164 0.000 1.826 101 c HN 0.948 nan 8.230 nan 0.000 0.474 102 E N 1.165 121.391 120.200 0.043 0.000 2.187 102 E HA 0.619 4.970 4.350 0.002 0.000 0.268 102 E C -0.461 176.173 176.600 0.055 0.000 0.896 102 E CA -0.727 55.735 56.400 0.103 0.000 0.766 102 E CB 2.354 32.142 29.700 0.146 0.000 1.142 102 E HN 0.856 nan 8.360 nan 0.000 0.408 103 V N -0.415 119.536 119.914 0.062 0.000 2.667 103 V HA 0.833 4.954 4.120 0.002 0.000 0.308 103 V C 0.496 176.611 176.094 0.035 0.000 1.048 103 V CA -0.604 61.721 62.300 0.043 0.000 0.928 103 V CB 1.477 33.327 31.823 0.045 0.000 1.004 103 V HN 0.706 nan 8.190 nan 0.000 0.444 104 G N 1.936 110.745 108.800 0.015 0.000 2.621 104 G HA2 0.369 4.330 3.960 0.002 0.000 0.271 104 G HA3 0.369 4.330 3.960 0.002 0.000 0.271 104 G C 1.013 175.922 174.900 0.015 0.000 1.236 104 G CA 0.058 45.156 45.100 -0.004 0.000 0.958 104 G HN 1.554 nan 8.290 nan 0.000 0.512 105 S N -0.578 115.121 115.700 -0.003 0.000 2.442 105 S HA -0.151 4.320 4.470 0.002 0.000 0.236 105 S C 1.448 176.065 174.600 0.029 0.000 1.007 105 S CA 1.546 59.760 58.200 0.025 0.000 0.965 105 S CB -0.185 63.015 63.200 0.000 0.000 0.773 105 S HN 0.678 nan 8.310 nan 0.000 0.504 106 D N 0.905 121.312 120.400 0.012 0.000 2.352 106 D HA 0.197 4.838 4.640 0.002 0.000 0.232 106 D C 1.398 177.700 176.300 0.002 0.000 1.055 106 D CA 0.543 54.545 54.000 0.004 0.000 0.891 106 D CB -1.011 39.786 40.800 -0.004 0.000 0.897 106 D HN 0.542 nan 8.370 nan 0.000 0.529 107 G N 0.251 109.060 108.800 0.016 0.000 2.168 107 G HA2 -0.339 3.622 3.960 0.002 0.000 0.263 107 G HA3 -0.339 3.622 3.960 0.002 0.000 0.263 107 G C 0.255 175.150 174.900 -0.007 0.000 0.977 107 G CA 0.134 45.238 45.100 0.005 0.000 0.659 107 G HN 0.465 nan 8.290 nan 0.000 0.533 108 R N -0.791 119.706 120.500 -0.005 0.000 2.536 108 R HA 0.581 4.922 4.340 0.002 0.000 0.279 108 R C 0.234 176.529 176.300 -0.008 0.000 1.001 108 R CA -1.091 55.001 56.100 -0.013 0.000 1.027 108 R CB 1.311 31.604 30.300 -0.013 0.000 1.096 108 R HN 0.218 nan 8.270 nan 0.000 0.502 109 L N 2.488 123.701 121.223 -0.016 0.000 2.559 109 L HA -0.093 4.248 4.340 0.002 0.000 0.274 109 L C 0.492 177.360 176.870 -0.004 0.000 1.205 109 L CA 0.461 55.292 54.840 -0.015 0.000 0.907 109 L CB 0.357 42.398 42.059 -0.029 0.000 1.153 109 L HN 0.559 nan 8.230 nan 0.000 0.490 110 L N 4.882 126.110 121.223 0.009 0.000 2.262 110 L HA 0.346 4.688 4.340 0.002 0.000 0.197 110 L C 0.694 177.583 176.870 0.032 0.000 1.073 110 L CA 1.033 55.884 54.840 0.019 0.000 0.800 110 L CB -0.399 41.676 42.059 0.027 0.000 0.987 110 L HN 0.882 nan 8.230 nan 0.000 0.470 111 R N -1.795 118.733 120.500 0.047 0.000 2.629 111 R HA 0.621 4.962 4.340 0.002 0.000 0.266 111 R C -0.675 175.632 176.300 0.011 0.000 1.051 111 R CA -0.564 55.577 56.100 0.069 0.000 0.895 111 R CB 0.832 31.219 30.300 0.145 0.000 1.246 111 R HN 0.001 nan 8.270 nan 0.000 0.459 112 G N 1.098 109.881 108.800 -0.027 0.000 2.511 112 G HA2 0.754 4.715 3.960 0.002 0.000 0.318 112 G HA3 0.754 4.715 3.960 0.002 0.000 0.318 112 G C -1.604 173.260 174.900 -0.059 0.000 1.210 112 G CA -0.907 44.071 45.100 -0.204 0.000 0.969 112 G HN 0.624 nan 8.290 nan 0.000 0.484 113 Y N -2.104 118.260 120.300 0.107 0.000 2.565 113 Y HA 0.725 5.276 4.550 0.002 0.000 0.330 113 Y C -0.855 175.140 175.900 0.158 0.000 1.150 113 Y CA -1.510 56.660 58.100 0.116 0.000 1.055 113 Y CB 1.734 40.250 38.460 0.092 0.000 1.337 113 Y HN 0.621 nan 8.280 nan 0.000 0.457 114 Q N 2.142 122.171 119.800 0.382 0.000 2.374 114 Q HA 0.471 4.813 4.340 0.002 0.000 0.250 114 Q C -2.030 174.243 176.000 0.455 0.000 0.918 114 Q CA -0.413 55.615 55.803 0.375 0.000 0.778 114 Q CB 1.628 30.605 28.738 0.399 0.000 1.328 114 Q HN 0.790 nan 8.270 nan 0.000 0.445 115 Q N 2.551 122.557 119.800 0.343 0.000 2.365 115 Q HA 0.506 4.847 4.340 0.002 0.000 0.269 115 Q C -1.282 174.917 176.000 0.333 0.000 1.061 115 Q CA -0.865 55.179 55.803 0.400 0.000 0.816 115 Q CB 2.116 31.019 28.738 0.275 0.000 1.325 115 Q HN 0.492 nan 8.270 nan 0.000 0.446 116 Y N 0.129 120.645 120.300 0.359 0.000 2.509 116 Y HA 0.762 5.313 4.550 0.003 0.000 0.341 116 Y C -0.199 175.906 175.900 0.342 0.000 1.038 116 Y CA -0.916 57.401 58.100 0.361 0.000 1.089 116 Y CB 2.146 40.866 38.460 0.433 0.000 1.241 116 Y HN 0.733 nan 8.280 nan 0.000 0.468 117 A N 1.706 124.793 122.820 0.446 0.000 2.454 117 A HA 0.732 5.053 4.320 0.002 0.000 0.302 117 A C -2.439 175.370 177.584 0.375 0.000 1.079 117 A CA -0.711 51.552 52.037 0.376 0.000 0.731 117 A CB 1.398 20.547 19.000 0.248 0.000 1.299 117 A HN 0.628 nan 8.150 nan 0.000 0.413 118 Y N 0.971 121.381 120.300 0.184 0.000 2.361 118 Y HA 0.433 4.984 4.550 0.002 0.000 0.337 118 Y C -0.316 175.628 175.900 0.073 0.000 0.965 118 Y CA -1.027 57.130 58.100 0.097 0.000 1.091 118 Y CB 1.312 39.802 38.460 0.049 0.000 1.182 118 Y HN 0.884 nan 8.280 nan 0.000 0.450 119 D N 4.413 124.594 120.400 -0.364 0.000 2.701 119 D HA -0.192 4.449 4.640 0.002 0.000 0.235 119 D C 1.182 177.410 176.300 -0.121 0.000 1.155 119 D CA 2.063 55.873 54.000 -0.316 0.000 0.649 119 D CB -1.130 39.380 40.800 -0.484 0.000 1.050 119 D HN 1.276 nan 8.370 nan 0.000 0.425 120 G N -2.070 106.716 108.800 -0.023 0.000 2.159 120 G HA2 -0.327 3.634 3.960 0.002 0.000 0.256 120 G HA3 -0.327 3.634 3.960 0.002 0.000 0.256 120 G C 0.406 175.338 174.900 0.052 0.000 0.977 120 G CA 0.307 45.417 45.100 0.017 0.000 0.652 120 G HN 0.615 nan 8.290 nan 0.000 0.531 121 C N 0.682 120.034 119.300 0.087 0.000 2.507 121 C HA 0.600 5.062 4.460 0.002 0.000 0.319 121 C C 0.184 175.296 174.990 0.203 0.000 1.208 121 C CA -1.231 57.860 59.018 0.121 0.000 1.619 121 C CB 1.460 29.260 27.740 0.101 0.000 2.230 121 C HN 0.459 nan 8.230 nan 0.000 0.492 122 D N 0.709 121.219 120.400 0.183 0.000 2.648 122 D HA -0.004 4.637 4.640 0.002 0.000 0.229 122 D C -0.055 176.416 176.300 0.285 0.000 1.119 122 D CA 0.795 54.926 54.000 0.219 0.000 0.850 122 D CB 0.372 41.264 40.800 0.153 0.000 1.169 122 D HN 0.697 nan 8.370 nan 0.000 0.489 123 Y N 2.763 123.189 120.300 0.209 0.000 2.891 123 Y HA 0.413 4.964 4.550 0.002 0.000 0.228 123 Y C 0.181 176.150 175.900 0.115 0.000 1.000 123 Y CA -0.021 58.193 58.100 0.189 0.000 1.491 123 Y CB 0.526 39.130 38.460 0.240 0.000 1.394 123 Y HN 0.432 nan 8.280 nan 0.000 0.477 124 I N 0.556 121.263 120.570 0.230 0.000 2.894 124 I HA 0.689 4.860 4.170 0.002 0.000 0.302 124 I C -1.887 174.484 176.117 0.423 0.000 1.188 124 I CA -1.056 60.319 61.300 0.125 0.000 1.014 124 I CB 2.203 40.110 38.000 -0.155 0.000 1.242 124 I HN 0.239 nan 8.210 nan 0.000 0.430 125 A N 5.603 128.708 122.820 0.475 0.000 2.540 125 A HA 0.580 4.901 4.320 0.002 0.000 0.297 125 A C -1.828 176.108 177.584 0.588 0.000 1.056 125 A CA -0.503 51.862 52.037 0.546 0.000 0.700 125 A CB 1.500 20.711 19.000 0.352 0.000 1.280 125 A HN 0.652 nan 8.150 nan 0.000 0.398 126 L N 2.213 123.751 121.223 0.525 0.000 2.410 126 L HA 0.264 4.605 4.340 0.002 0.000 0.273 126 L C 0.232 177.146 176.870 0.073 0.000 1.152 126 L CA 0.092 54.986 54.840 0.091 0.000 0.855 126 L CB 0.080 42.109 42.059 -0.051 0.000 1.129 126 L HN 0.724 nan 8.230 nan 0.000 0.463 127 N N 3.199 121.884 118.700 -0.026 0.000 2.354 127 N HA 0.020 4.761 4.740 0.002 0.000 0.246 127 N C 0.809 176.318 175.510 -0.001 0.000 1.285 127 N CA -0.349 52.706 53.050 0.008 0.000 0.925 127 N CB 0.470 38.949 38.487 -0.014 0.000 1.174 127 N HN 0.592 nan 8.380 nan 0.000 0.478 128 E N 0.525 120.739 120.200 0.023 0.000 2.204 128 E HA -0.187 4.165 4.350 0.002 0.000 0.195 128 E C 0.748 177.347 176.600 -0.002 0.000 0.990 128 E CA 1.029 57.445 56.400 0.027 0.000 0.821 128 E CB -0.129 29.591 29.700 0.033 0.000 0.750 128 E HN 0.592 nan 8.360 nan 0.000 0.477 129 D N 0.361 120.748 120.400 -0.022 0.000 2.309 129 D HA -0.184 4.457 4.640 0.002 0.000 0.212 129 D C 1.186 177.449 176.300 -0.061 0.000 0.968 129 D CA 0.330 54.308 54.000 -0.036 0.000 0.882 129 D CB -0.477 40.300 40.800 -0.038 0.000 0.918 129 D HN 0.192 nan 8.370 nan 0.000 0.503 130 L N -2.011 119.158 121.223 -0.090 0.000 4.232 130 L HA -0.295 4.046 4.340 0.002 0.000 0.415 130 L C 1.143 177.907 176.870 -0.177 0.000 1.168 130 L CA 0.899 55.662 54.840 -0.128 0.000 0.966 130 L CB -1.854 40.162 42.059 -0.072 0.000 2.052 130 L HN 0.127 nan 8.230 nan 0.000 0.887 131 K N -0.974 119.307 120.400 -0.198 0.000 2.462 131 K HA 0.193 4.514 4.320 0.002 0.000 0.201 131 K C 0.846 177.286 176.600 -0.267 0.000 1.268 131 K CA 1.065 57.245 56.287 -0.179 0.000 0.933 131 K CB 0.966 33.412 32.500 -0.090 0.000 1.162 131 K HN 0.496 nan 8.250 nan 0.000 0.527 132 T N -2.054 112.314 114.554 -0.310 0.000 2.907 132 T HA 0.541 4.892 4.350 0.002 0.000 0.290 132 T C -1.300 173.170 174.700 -0.382 0.000 1.066 132 T CA -0.912 61.020 62.100 -0.280 0.000 1.012 132 T CB 1.179 70.015 68.868 -0.054 0.000 1.184 132 T HN 0.079 nan 8.240 nan 0.000 0.522 133 W N 0.260 121.620 121.300 0.099 0.000 2.627 133 W HA 0.571 5.232 4.660 0.002 0.000 0.339 133 W C -0.300 176.248 176.519 0.049 0.000 1.058 133 W CA -0.796 56.611 57.345 0.104 0.000 1.223 133 W CB 1.707 31.240 29.460 0.122 0.000 1.389 133 W HN 0.574 nan 8.180 nan 0.000 0.541 134 T N 2.659 117.383 114.554 0.284 0.000 2.743 134 T HA 0.572 4.923 4.350 0.002 0.000 0.292 134 T C -0.088 174.672 174.700 0.099 0.000 0.972 134 T CA -0.446 61.746 62.100 0.153 0.000 0.967 134 T CB 0.597 69.539 68.868 0.124 0.000 0.926 134 T HN 0.496 nan 8.240 nan 0.000 0.459 135 A N 2.376 125.190 122.820 -0.009 0.000 2.289 135 A HA 0.706 5.028 4.320 0.002 0.000 0.298 135 A C 1.354 178.866 177.584 -0.120 0.000 1.208 135 A CA -0.618 51.327 52.037 -0.152 0.000 0.845 135 A CB 0.379 19.216 19.000 -0.272 0.000 1.125 135 A HN 0.953 nan 8.150 nan 0.000 0.517 136 A N 2.247 124.991 122.820 -0.127 0.000 2.067 136 A HA 0.308 4.630 4.320 0.002 0.000 0.217 136 A C 0.710 178.265 177.584 -0.048 0.000 1.156 136 A CA 1.636 53.647 52.037 -0.044 0.000 0.683 136 A CB -0.343 18.671 19.000 0.022 0.000 0.808 136 A HN 0.938 nan 8.150 nan 0.000 0.455 137 D N -4.227 116.101 120.400 -0.120 0.000 2.921 137 D HA 0.315 4.956 4.640 0.002 0.000 0.329 137 D C 0.410 176.603 176.300 -0.178 0.000 1.293 137 D CA -0.612 53.340 54.000 -0.080 0.000 0.964 137 D CB -0.095 40.731 40.800 0.045 0.000 1.435 137 D HN -0.109 nan 8.370 nan 0.000 0.548 138 M N -0.258 119.252 119.600 -0.151 0.000 2.476 138 M HA 0.194 4.675 4.480 0.002 0.000 0.262 138 M C 1.846 177.940 176.300 -0.343 0.000 1.111 138 M CA 0.889 56.058 55.300 -0.219 0.000 1.127 138 M CB -0.082 32.430 32.600 -0.147 0.000 1.376 138 M HN 0.602 nan 8.290 nan 0.000 0.465 139 A N 0.717 123.314 122.820 -0.372 0.000 1.883 139 A HA -0.131 4.191 4.320 0.002 0.000 0.217 139 A C 2.256 179.500 177.584 -0.567 0.000 1.186 139 A CA 2.085 53.789 52.037 -0.554 0.000 0.624 139 A CB -0.869 17.702 19.000 -0.716 0.000 0.822 139 A HN 0.493 nan 8.150 nan 0.000 0.444 140 A N -1.345 121.102 122.820 -0.622 0.000 2.119 140 A HA 0.127 4.449 4.320 0.002 0.000 0.217 140 A C 1.970 179.142 177.584 -0.686 0.000 1.153 140 A CA 1.361 52.826 52.037 -0.954 0.000 0.692 140 A CB -0.416 17.793 19.000 -1.319 0.000 0.799 140 A HN 0.439 nan 8.150 nan 0.000 0.458 141 L N 0.017 120.899 121.223 -0.567 0.000 2.093 141 L HA -0.086 4.255 4.340 0.002 0.000 0.208 141 L C 2.223 178.671 176.870 -0.705 0.000 1.085 141 L CA 1.431 55.908 54.840 -0.604 0.000 0.755 141 L CB -0.476 41.310 42.059 -0.455 0.000 0.904 141 L HN 0.452 nan 8.230 nan 0.000 0.435 142 I N -1.415 118.793 120.570 -0.603 0.000 2.127 142 I HA -0.357 3.814 4.170 0.002 0.000 0.241 142 I C 2.217 178.042 176.117 -0.486 0.000 1.075 142 I CA 1.783 62.763 61.300 -0.533 0.000 1.334 142 I CB -0.821 36.685 38.000 -0.825 0.000 1.040 142 I HN 0.224 nan 8.210 nan 0.000 0.405 143 T N 0.542 114.746 114.554 -0.583 0.000 2.684 143 T HA -0.264 4.087 4.350 0.002 0.000 0.267 143 T C 1.912 176.065 174.700 -0.912 0.000 1.036 143 T CA 1.755 63.392 62.100 -0.771 0.000 1.148 143 T CB -0.273 68.079 68.868 -0.861 0.000 0.863 143 T HN 0.311 nan 8.240 nan 0.000 0.436 144 K N 0.022 119.965 120.400 -0.761 0.000 2.074 144 K HA -0.238 4.084 4.320 0.002 0.000 0.209 144 K C 2.231 178.690 176.600 -0.235 0.000 1.048 144 K CA 1.621 57.577 56.287 -0.553 0.000 0.926 144 K CB -0.136 32.109 32.500 -0.425 0.000 0.713 144 K HN 0.399 nan 8.250 nan 0.000 0.444 145 H N 0.553 119.500 119.070 -0.206 0.000 2.357 145 H HA -0.016 4.542 4.556 0.002 0.000 0.301 145 H C 1.952 177.245 175.328 -0.060 0.000 1.082 145 H CA 1.319 57.308 56.048 -0.098 0.000 1.342 145 H CB -0.077 29.618 29.762 -0.112 0.000 1.389 145 H HN 0.235 nan 8.280 nan 0.000 0.511 146 K N -0.242 120.159 120.400 0.002 0.000 2.063 146 K HA -0.182 4.139 4.320 0.002 0.000 0.208 146 K C 2.051 178.765 176.600 0.189 0.000 1.048 146 K CA 1.370 57.683 56.287 0.043 0.000 0.928 146 K CB -0.091 32.394 32.500 -0.024 0.000 0.713 146 K HN 0.252 nan 8.250 nan 0.000 0.442 147 W N 1.606 122.829 121.300 -0.128 0.000 2.467 147 W HA -0.037 4.625 4.660 0.002 0.000 0.275 147 W C 1.617 178.180 176.519 0.072 0.000 1.239 147 W CA 0.525 57.794 57.345 -0.127 0.000 1.266 147 W CB -0.440 28.728 29.460 -0.487 0.000 1.112 147 W HN 0.214 nan 8.180 nan 0.000 0.576 148 E N -0.445 119.950 120.200 0.325 0.000 2.158 148 E HA -0.161 4.190 4.350 0.002 0.000 0.191 148 E C 2.098 178.812 176.600 0.190 0.000 0.982 148 E CA 0.818 57.399 56.400 0.301 0.000 0.823 148 E CB -0.071 29.797 29.700 0.279 0.000 0.766 148 E HN 0.218 nan 8.360 nan 0.000 0.468 149 Q N -0.253 119.636 119.800 0.148 0.000 2.245 149 Q HA 0.002 4.343 4.340 0.002 0.000 0.201 149 Q C 1.744 177.799 176.000 0.091 0.000 0.955 149 Q CA 0.991 56.851 55.803 0.095 0.000 0.870 149 Q CB 0.177 28.955 28.738 0.067 0.000 0.945 149 Q HN 0.172 nan 8.270 nan 0.000 0.461 150 A N -0.020 122.869 122.820 0.116 0.000 2.275 150 A HA 0.385 4.706 4.320 0.002 0.000 0.212 150 A C 1.378 179.007 177.584 0.075 0.000 1.201 150 A CA 0.658 52.744 52.037 0.082 0.000 0.843 150 A CB -0.121 18.926 19.000 0.079 0.000 0.873 150 A HN 0.371 nan 8.150 nan 0.000 0.492 151 G N 0.165 109.031 108.800 0.110 0.000 2.198 151 G HA2 -0.349 3.612 3.960 0.002 0.000 0.260 151 G HA3 -0.349 3.612 3.960 0.002 0.000 0.260 151 G C 0.666 175.628 174.900 0.104 0.000 1.025 151 G CA 1.006 46.167 45.100 0.102 0.000 0.769 151 G HN 0.564 nan 8.290 nan 0.000 0.507 152 E N 0.348 120.630 120.200 0.136 0.000 2.130 152 E HA 0.019 4.370 4.350 0.002 0.000 0.196 152 E C 2.661 179.383 176.600 0.203 0.000 0.998 152 E CA 2.538 58.987 56.400 0.082 0.000 0.806 152 E CB -0.599 29.055 29.700 -0.075 0.000 0.738 152 E HN 1.026 nan 8.360 nan 0.000 0.459 153 A N 0.982 123.984 122.820 0.302 0.000 1.929 153 A HA -0.153 4.168 4.320 0.002 0.000 0.216 153 A C 1.978 179.562 177.584 -0.000 0.000 1.176 153 A CA 1.523 53.608 52.037 0.081 0.000 0.628 153 A CB -0.597 18.329 19.000 -0.123 0.000 0.816 153 A HN 0.472 nan 8.150 nan 0.000 0.444 154 E N -0.080 120.139 120.200 0.031 0.000 2.158 154 E HA -0.169 4.183 4.350 0.002 0.000 0.191 154 E C 2.093 178.709 176.600 0.027 0.000 0.982 154 E CA 0.764 57.173 56.400 0.016 0.000 0.823 154 E CB -0.446 29.265 29.700 0.019 0.000 0.766 154 E HN 0.601 nan 8.360 nan 0.000 0.468 155 R N 0.832 121.353 120.500 0.034 0.000 2.083 155 R HA -0.055 4.286 4.340 0.002 0.000 0.237 155 R C 2.591 178.921 176.300 0.050 0.000 1.137 155 R CA 1.148 57.265 56.100 0.028 0.000 0.951 155 R CB -0.264 30.036 30.300 -0.000 0.000 0.851 155 R HN 0.240 nan 8.270 nan 0.000 0.434 156 L N 0.362 121.616 121.223 0.052 0.000 2.017 156 L HA -0.200 4.142 4.340 0.002 0.000 0.208 156 L C 2.819 179.759 176.870 0.117 0.000 1.073 156 L CA 1.404 56.298 54.840 0.089 0.000 0.745 156 L CB -0.324 41.790 42.059 0.092 0.000 0.894 156 L HN 0.229 nan 8.230 nan 0.000 0.432 157 R N -0.156 120.370 120.500 0.042 0.000 2.103 157 R HA -0.236 4.105 4.340 0.002 0.000 0.242 157 R C 2.145 178.467 176.300 0.036 0.000 1.142 157 R CA 1.717 57.828 56.100 0.017 0.000 0.960 157 R CB -0.320 29.969 30.300 -0.017 0.000 0.858 157 R HN 0.448 nan 8.270 nan 0.000 0.439 158 A N -0.124 122.728 122.820 0.053 0.000 1.930 158 A HA -0.204 4.117 4.320 0.002 0.000 0.217 158 A C 2.010 179.640 177.584 0.077 0.000 1.175 158 A CA 1.304 53.371 52.037 0.050 0.000 0.627 158 A CB -0.843 18.187 19.000 0.050 0.000 0.815 158 A HN 0.661 nan 8.150 nan 0.000 0.443 159 Y N 0.621 120.922 120.300 0.002 0.000 2.145 159 Y HA -0.163 4.388 4.550 0.002 0.000 0.286 159 Y C 1.875 177.787 175.900 0.020 0.000 1.145 159 Y CA 1.952 60.060 58.100 0.015 0.000 1.148 159 Y CB -0.329 38.134 38.460 0.004 0.000 0.981 159 Y HN 0.201 nan 8.280 nan 0.000 0.507 160 L N 0.004 121.184 121.223 -0.072 0.000 2.093 160 L HA -0.163 4.179 4.340 0.002 0.000 0.208 160 L C 2.231 179.001 176.870 -0.167 0.000 1.085 160 L CA 1.762 56.493 54.840 -0.181 0.000 0.755 160 L CB -0.466 41.572 42.059 -0.034 0.000 0.904 160 L HN 0.278 nan 8.230 nan 0.000 0.435 161 E N -0.506 119.638 120.200 -0.095 0.000 2.250 161 E HA -0.015 4.336 4.350 0.002 0.000 0.192 161 E C 1.817 178.371 176.600 -0.078 0.000 0.986 161 E CA 0.606 56.962 56.400 -0.073 0.000 0.849 161 E CB 0.128 29.803 29.700 -0.042 0.000 0.797 161 E HN 0.520 nan 8.360 nan 0.000 0.482 162 G N 0.537 109.288 108.800 -0.082 0.000 2.543 162 G HA2 -0.089 3.872 3.960 0.002 0.000 0.221 162 G HA3 -0.089 3.872 3.960 0.002 0.000 0.221 162 G C 1.421 176.275 174.900 -0.076 0.000 1.902 162 G CA 0.418 45.483 45.100 -0.059 0.000 0.838 162 G HN 0.029 nan 8.290 nan 0.000 0.650 163 T N 0.394 114.916 114.554 -0.053 0.000 2.665 163 T HA -0.249 4.103 4.350 0.002 0.000 0.268 163 T C 2.308 176.999 174.700 -0.016 0.000 1.035 163 T CA 1.656 63.791 62.100 0.059 0.000 1.151 163 T CB -0.653 68.309 68.868 0.157 0.000 0.862 163 T HN 0.361 nan 8.240 nan 0.000 0.438 164 c N 1.827 120.174 118.600 -0.422 0.000 2.436 164 c HA -0.069 4.502 4.570 0.002 0.000 0.277 164 c C 2.943 176.985 174.090 -0.080 0.000 1.241 164 c CA 1.149 57.267 56.329 -0.352 0.000 1.721 164 c CB -1.323 40.819 42.510 -0.614 0.000 2.043 164 c HN 0.541 nan 8.230 nan 0.000 0.472 165 V N -0.516 119.329 119.914 -0.116 0.000 2.427 165 V HA -0.152 3.970 4.120 0.002 0.000 0.248 165 V C 2.190 178.235 176.094 -0.081 0.000 1.051 165 V CA 2.464 64.722 62.300 -0.071 0.000 1.048 165 V CB -1.193 30.585 31.823 -0.075 0.000 0.666 165 V HN 0.623 nan 8.190 nan 0.000 0.456 166 E N -0.423 119.713 120.200 -0.106 0.000 2.106 166 E HA -0.147 4.204 4.350 0.002 0.000 0.192 166 E C 1.847 178.245 176.600 -0.337 0.000 0.984 166 E CA 1.764 58.038 56.400 -0.210 0.000 0.806 166 E CB -0.245 29.317 29.700 -0.231 0.000 0.750 166 E HN 0.795 nan 8.360 nan 0.000 0.458 167 W N 0.400 121.571 121.300 -0.214 0.000 2.418 167 W HA -0.077 4.584 4.660 0.001 0.000 0.292 167 W C 2.063 178.209 176.519 -0.620 0.000 1.213 167 W CA 0.059 57.148 57.345 -0.426 0.000 1.283 167 W CB -0.310 28.993 29.460 -0.261 0.000 1.119 167 W HN 0.134 nan 8.180 nan 0.000 0.542 168 L N 1.245 122.435 121.223 -0.055 0.000 2.012 168 L HA -0.184 4.157 4.340 0.002 0.000 0.210 168 L C 2.292 179.112 176.870 -0.084 0.000 1.073 168 L CA 1.945 56.798 54.840 0.022 0.000 0.748 168 L CB -0.949 41.154 42.059 0.072 0.000 0.891 168 L HN -0.052 nan 8.230 nan 0.000 0.431 169 R N -0.893 119.528 120.500 -0.132 0.000 2.096 169 R HA -0.181 4.160 4.340 0.002 0.000 0.235 169 R C 2.447 178.634 176.300 -0.188 0.000 1.127 169 R CA 1.572 57.582 56.100 -0.150 0.000 0.968 169 R CB -0.462 29.749 30.300 -0.147 0.000 0.861 169 R HN 0.410 nan 8.270 nan 0.000 0.440 170 R N 0.165 120.499 120.500 -0.278 0.000 2.073 170 R HA -0.178 4.164 4.340 0.002 0.000 0.234 170 R C 1.904 178.143 176.300 -0.101 0.000 1.134 170 R CA 1.643 57.580 56.100 -0.271 0.000 0.952 170 R CB -0.216 29.798 30.300 -0.477 0.000 0.850 170 R HN 0.189 nan 8.270 nan 0.000 0.433 171 Y N 0.755 121.064 120.300 0.015 0.000 2.224 171 Y HA -0.156 4.395 4.550 0.002 0.000 0.289 171 Y C 2.138 177.812 175.900 -0.376 0.000 1.146 171 Y CA 0.858 58.936 58.100 -0.036 0.000 1.182 171 Y CB -0.589 37.879 38.460 0.014 0.000 0.983 171 Y HN 0.069 nan 8.280 nan 0.000 0.524 172 L N -0.204 120.913 121.223 -0.177 0.000 2.201 172 L HA -0.174 4.167 4.340 0.002 0.000 0.212 172 L C 2.509 179.213 176.870 -0.277 0.000 1.105 172 L CA 1.373 56.025 54.840 -0.313 0.000 0.775 172 L CB -0.357 41.514 42.059 -0.313 0.000 0.913 172 L HN 0.146 nan 8.230 nan 0.000 0.440 173 K N 0.129 120.416 120.400 -0.188 0.000 2.021 173 K HA -0.101 4.220 4.320 0.002 0.000 0.205 173 K C 1.855 178.385 176.600 -0.117 0.000 1.047 173 K CA 1.126 57.330 56.287 -0.139 0.000 0.943 173 K CB 0.101 32.536 32.500 -0.108 0.000 0.725 173 K HN 0.181 nan 8.250 nan 0.000 0.439 174 N N 0.155 118.814 118.700 -0.068 0.000 2.223 174 N HA -0.083 4.658 4.740 0.002 0.000 0.185 174 N C 1.289 176.774 175.510 -0.042 0.000 1.016 174 N CA 1.385 54.450 53.050 0.026 0.000 0.863 174 N CB -0.125 38.479 38.487 0.194 0.000 0.983 174 N HN 0.378 nan 8.380 nan 0.000 0.429 175 G N 0.285 108.854 108.800 -0.385 0.000 3.575 175 G HA2 -0.038 3.924 3.960 0.002 0.000 0.273 175 G HA3 -0.038 3.924 3.960 0.002 0.000 0.273 175 G C 1.044 175.579 174.900 -0.607 0.000 1.053 175 G CA -0.297 44.295 45.100 -0.847 0.000 0.803 175 G HN 0.389 nan 8.290 nan 0.000 0.528 176 N N 1.160 119.659 118.700 -0.335 0.000 2.205 176 N HA -0.158 4.583 4.740 0.002 0.000 0.186 176 N C 2.150 177.569 175.510 -0.153 0.000 1.015 176 N CA 1.304 54.213 53.050 -0.234 0.000 0.862 176 N CB -0.194 38.201 38.487 -0.154 0.000 0.986 176 N HN 0.162 nan 8.380 nan 0.000 0.429 177 A N 0.323 123.075 122.820 -0.114 0.000 2.067 177 A HA -0.032 4.290 4.320 0.002 0.000 0.219 177 A C 2.208 179.762 177.584 -0.050 0.000 1.158 177 A CA 1.597 53.603 52.037 -0.052 0.000 0.661 177 A CB -0.586 18.404 19.000 -0.017 0.000 0.801 177 A HN 0.480 nan 8.150 nan 0.000 0.452 178 T N -0.321 114.170 114.554 -0.105 0.000 2.953 178 T HA 0.129 4.480 4.350 0.002 0.000 0.247 178 T C 1.787 176.408 174.700 -0.132 0.000 1.029 178 T CA 1.003 63.046 62.100 -0.095 0.000 1.144 178 T CB -0.226 68.633 68.868 -0.015 0.000 0.870 178 T HN 0.315 nan 8.240 nan 0.000 0.446 179 L N 0.702 121.810 121.223 -0.192 0.000 2.131 179 L HA 0.183 4.524 4.340 0.002 0.000 0.206 179 L C 1.980 178.905 176.870 0.092 0.000 1.087 179 L CA 0.912 55.712 54.840 -0.067 0.000 0.767 179 L CB -0.361 41.544 42.059 -0.255 0.000 0.917 179 L HN 0.194 nan 8.230 nan 0.000 0.441 180 L N 0.242 121.468 121.223 0.005 0.000 2.591 180 L HA 0.070 4.412 4.340 0.002 0.000 0.228 180 L C 1.314 178.259 176.870 0.124 0.000 1.133 180 L CA -0.177 54.707 54.840 0.074 0.000 0.880 180 L CB -0.552 41.507 42.059 -0.001 0.000 1.033 180 L HN 0.334 nan 8.230 nan 0.000 0.450 181 R N 0.936 121.520 120.500 0.139 0.000 2.649 181 R HA 0.293 4.635 4.340 0.002 0.000 0.270 181 R C -0.238 176.224 176.300 0.270 0.000 1.105 181 R CA -0.087 56.108 56.100 0.158 0.000 1.193 181 R CB 0.453 30.818 30.300 0.108 0.000 1.120 181 R HN 0.002 nan 8.270 nan 0.000 0.561 182 T N -0.794 113.901 114.554 0.235 0.000 2.881 182 T HA 0.277 4.628 4.350 0.002 0.000 0.291 182 T C -1.236 173.628 174.700 0.274 0.000 0.990 182 T CA -1.107 61.169 62.100 0.293 0.000 0.976 182 T CB 1.481 70.477 68.868 0.214 0.000 0.970 182 T HN 0.556 nan 8.240 nan 0.000 0.438 183 D N 2.811 123.416 120.400 0.342 0.000 2.280 183 D HA 0.397 5.039 4.640 0.002 0.000 0.236 183 D C -0.057 176.391 176.300 0.246 0.000 1.082 183 D CA -0.284 53.871 54.000 0.258 0.000 0.834 183 D CB 1.852 42.798 40.800 0.243 0.000 1.100 183 D HN 0.503 nan 8.370 nan 0.000 0.486 184 S N 2.780 118.587 115.700 0.177 0.000 2.564 184 S HA 0.268 4.739 4.470 0.002 0.000 0.278 184 S C -2.150 172.498 174.600 0.081 0.000 1.333 184 S CA -0.978 57.297 58.200 0.126 0.000 1.048 184 S CB 0.695 63.962 63.200 0.111 0.000 0.900 184 S HN 0.328 nan 8.310 nan 0.000 0.505 185 P HA 0.190 nan 4.420 nan 0.000 0.271 185 P C -0.979 176.371 177.300 0.083 0.000 1.216 185 P CA -0.224 62.920 63.100 0.074 0.000 0.771 185 P CB 0.419 32.026 31.700 -0.154 0.000 0.864 186 K N 1.817 122.299 120.400 0.136 0.000 2.159 186 K HA 0.698 5.020 4.320 0.002 0.000 0.266 186 K C -0.229 176.467 176.600 0.160 0.000 0.975 186 K CA -0.675 55.685 56.287 0.121 0.000 0.865 186 K CB 1.790 34.360 32.500 0.118 0.000 1.087 186 K HN 0.494 nan 8.250 nan 0.000 0.446 187 A N 2.802 125.703 122.820 0.136 0.000 2.384 187 A HA 0.673 4.995 4.320 0.002 0.000 0.312 187 A C -1.136 176.578 177.584 0.217 0.000 1.113 187 A CA -0.637 51.483 52.037 0.138 0.000 0.779 187 A CB 1.007 20.031 19.000 0.039 0.000 1.307 187 A HN 0.965 nan 8.150 nan 0.000 0.436 188 H N -1.608 117.577 119.070 0.192 0.000 2.981 188 H HA 0.697 5.255 4.556 0.002 0.000 0.327 188 H C -2.208 173.312 175.328 0.320 0.000 1.342 188 H CA -0.870 55.296 56.048 0.196 0.000 1.123 188 H CB 0.932 30.778 29.762 0.140 0.000 1.851 188 H HN 0.532 nan 8.280 nan 0.000 0.531 189 V N 1.877 122.063 119.914 0.452 0.000 2.487 189 V HA 0.382 4.503 4.120 0.002 0.000 0.298 189 V C 0.428 176.856 176.094 0.557 0.000 1.028 189 V CA -0.326 62.264 62.300 0.482 0.000 0.860 189 V CB 1.465 33.593 31.823 0.507 0.000 0.991 189 V HN 1.028 nan 8.190 nan 0.000 0.427 190 T N 0.412 115.244 114.554 0.464 0.000 2.952 190 T HA 0.623 4.975 4.350 0.002 0.000 0.286 190 T C -0.708 173.964 174.700 -0.047 0.000 1.024 190 T CA -0.612 61.651 62.100 0.271 0.000 1.029 190 T CB 1.979 71.035 68.868 0.314 0.000 1.094 190 T HN 0.770 nan 8.240 nan 0.000 0.515 191 H N 0.578 119.339 119.070 -0.515 0.000 2.759 191 H HA 0.365 4.922 4.556 0.002 0.000 0.354 191 H C -1.475 173.357 175.328 -0.826 0.000 1.074 191 H CA -0.557 55.016 56.048 -0.791 0.000 1.226 191 H CB 1.424 30.299 29.762 -1.478 0.000 1.648 191 H HN 0.801 nan 8.280 nan 0.000 0.529 192 H N 2.468 121.250 119.070 -0.480 0.000 2.771 192 H HA 0.160 4.717 4.556 0.002 0.000 0.361 192 H C -0.098 175.027 175.328 -0.338 0.000 1.108 192 H CA -0.592 55.305 56.048 -0.252 0.000 1.201 192 H CB 2.139 31.790 29.762 -0.186 0.000 1.681 192 H HN 0.651 nan 8.280 nan 0.000 0.534 193 S N 3.431 119.104 115.700 -0.044 0.000 2.564 193 S HA 0.391 4.863 4.470 0.002 0.000 0.278 193 S C 0.326 174.886 174.600 -0.066 0.000 1.333 193 S CA -0.575 57.589 58.200 -0.060 0.000 1.048 193 S CB 1.448 64.655 63.200 0.011 0.000 0.900 193 S HN 0.543 nan 8.310 nan 0.000 0.505 194 R N 1.180 121.628 120.500 -0.086 0.000 2.892 194 R HA 0.601 4.943 4.340 0.002 0.000 0.265 194 R C -2.600 173.671 176.300 -0.050 0.000 1.025 194 R CA -2.306 53.750 56.100 -0.073 0.000 0.982 194 R CB 1.162 31.403 30.300 -0.098 0.000 1.185 194 R HN 0.552 nan 8.270 nan 0.000 0.484 195 P HA 0.108 nan 4.420 nan 0.000 0.275 195 P C -0.841 176.440 177.300 -0.032 0.000 1.228 195 P CA 0.021 63.104 63.100 -0.029 0.000 0.786 195 P CB 0.816 32.502 31.700 -0.024 0.000 0.927 196 E N 0.538 120.724 120.200 -0.023 0.000 3.016 196 E HA -0.131 4.221 4.350 0.002 0.000 0.310 196 E C -0.750 175.836 176.600 -0.022 0.000 0.923 196 E CA 0.426 56.813 56.400 -0.021 0.000 1.013 196 E CB -1.888 27.798 29.700 -0.023 0.000 1.490 196 E HN 0.582 nan 8.360 nan 0.000 0.403 197 D N -1.056 119.332 120.400 -0.020 0.000 2.699 197 D HA -0.205 4.437 4.640 0.002 0.000 0.239 197 D C -0.012 176.268 176.300 -0.034 0.000 1.136 197 D CA 1.831 55.822 54.000 -0.016 0.000 0.668 197 D CB -0.638 40.161 40.800 -0.002 0.000 1.060 197 D HN 0.360 nan 8.370 nan 0.000 0.429 198 K N -1.107 119.257 120.400 -0.061 0.000 2.409 198 K HA 0.793 5.115 4.320 0.002 0.000 0.252 198 K C -0.836 175.670 176.600 -0.157 0.000 1.036 198 K CA -0.767 55.458 56.287 -0.103 0.000 0.871 198 K CB 2.796 35.236 32.500 -0.101 0.000 1.374 198 K HN -0.081 nan 8.250 nan 0.000 0.459 199 V N 0.696 120.465 119.914 -0.242 0.000 2.817 199 V HA 0.289 4.410 4.120 0.002 0.000 0.303 199 V C -1.280 174.555 176.094 -0.432 0.000 1.151 199 V CA -0.882 61.183 62.300 -0.392 0.000 0.929 199 V CB 2.359 33.882 31.823 -0.500 0.000 1.030 199 V HN 0.808 nan 8.190 nan 0.000 0.427 200 T N 6.287 120.590 114.554 -0.419 0.000 2.728 200 T HA 0.561 4.913 4.350 0.002 0.000 0.296 200 T C -0.225 174.214 174.700 -0.435 0.000 0.940 200 T CA -0.113 61.772 62.100 -0.358 0.000 1.013 200 T CB 0.215 68.957 68.868 -0.211 0.000 0.912 200 T HN 0.358 nan 8.240 nan 0.000 0.484 201 L N 4.179 125.111 121.223 -0.485 0.000 2.264 201 L HA 0.536 4.878 4.340 0.002 0.000 0.289 201 L C 0.579 177.358 176.870 -0.152 0.000 1.044 201 L CA -0.704 53.900 54.840 -0.393 0.000 0.807 201 L CB 0.954 42.645 42.059 -0.613 0.000 1.192 201 L HN 0.407 nan 8.230 nan 0.000 0.425 202 R N 2.972 123.513 120.500 0.069 0.000 2.295 202 R HA 0.390 4.731 4.340 0.002 0.000 0.324 202 R C -1.095 175.377 176.300 0.287 0.000 0.968 202 R CA -0.440 55.734 56.100 0.123 0.000 0.837 202 R CB 1.433 31.638 30.300 -0.159 0.000 1.133 202 R HN 0.706 nan 8.270 nan 0.000 0.450 203 c N 6.679 125.510 118.600 0.385 0.000 2.285 203 c HA 0.510 5.082 4.570 0.002 0.000 0.335 203 c C -0.908 173.177 174.090 -0.008 0.000 1.267 203 c CA -0.621 55.809 56.329 0.168 0.000 1.762 203 c CB -0.607 41.833 42.510 -0.117 0.000 2.365 203 c HN 0.886 nan 8.230 nan 0.000 0.527 204 W N 4.206 125.475 121.300 -0.051 0.000 2.551 204 W HA 0.622 5.284 4.660 0.003 0.000 0.330 204 W C -0.048 176.452 176.519 -0.032 0.000 1.063 204 W CA -0.405 56.909 57.345 -0.051 0.000 1.222 204 W CB 1.465 30.700 29.460 -0.376 0.000 1.349 204 W HN 0.901 nan 8.180 nan 0.000 0.536 205 A N 4.338 127.378 122.820 0.366 0.000 2.335 205 A HA 0.879 5.201 4.320 0.002 0.000 0.304 205 A C -1.353 176.556 177.584 0.542 0.000 1.118 205 A CA -0.619 51.621 52.037 0.339 0.000 0.757 205 A CB 0.597 19.695 19.000 0.164 0.000 1.188 205 A HN 0.671 nan 8.150 nan 0.000 0.460 206 L N 1.228 122.708 121.223 0.428 0.000 2.323 206 L HA 0.803 5.144 4.340 0.002 0.000 0.265 206 L C 1.138 178.161 176.870 0.255 0.000 1.012 206 L CA -0.394 54.630 54.840 0.308 0.000 0.820 206 L CB 1.928 44.119 42.059 0.219 0.000 1.334 206 L HN 1.263 nan 8.230 nan 0.000 0.427 207 G N 1.371 110.210 108.800 0.066 0.000 2.147 207 G HA2 -0.274 3.688 3.960 0.002 0.000 0.244 207 G HA3 -0.274 3.688 3.960 0.002 0.000 0.244 207 G C -0.378 174.583 174.900 0.102 0.000 1.005 207 G CA 0.401 45.532 45.100 0.053 0.000 0.713 207 G HN 0.586 nan 8.290 nan 0.000 0.515 208 F N -1.293 118.716 119.950 0.098 0.000 2.492 208 F HA 0.875 5.403 4.527 0.002 0.000 0.327 208 F C -0.376 175.609 175.800 0.309 0.000 1.079 208 F CA -2.786 55.240 58.000 0.044 0.000 0.967 208 F CB 1.337 40.131 39.000 -0.343 0.000 1.169 208 F HN 0.129 nan 8.300 nan 0.000 0.472 209 Y N 2.774 123.331 120.300 0.428 0.000 2.479 209 Y HA 0.562 5.114 4.550 0.003 0.000 0.338 209 Y C -2.884 173.325 175.900 0.515 0.000 1.055 209 Y CA -2.465 55.920 58.100 0.475 0.000 1.023 209 Y CB 2.570 41.229 38.460 0.331 0.000 1.287 209 Y HN 0.447 nan 8.280 nan 0.000 0.447 210 P HA 0.194 nan 4.420 nan 0.000 0.282 210 P C -0.271 176.963 177.300 -0.109 0.000 1.286 210 P CA 0.666 63.314 63.100 -0.753 0.000 0.777 210 P CB 0.698 32.077 31.700 -0.535 0.000 1.184 211 A N -0.774 121.782 122.820 -0.440 0.000 1.968 211 A HA -0.062 4.259 4.320 0.002 0.000 0.217 211 A C 0.859 178.409 177.584 -0.057 0.000 1.169 211 A CA 0.970 52.679 52.037 -0.546 0.000 0.638 211 A CB -1.357 16.846 19.000 -1.329 0.000 0.812 211 A HN 0.577 nan 8.150 nan 0.000 0.446 212 D N -0.250 120.087 120.400 -0.105 0.000 2.451 212 D HA 0.320 4.961 4.640 0.002 0.000 0.254 212 D C -0.421 175.877 176.300 -0.002 0.000 1.204 212 D CA 0.675 54.630 54.000 -0.075 0.000 0.896 212 D CB 0.021 40.742 40.800 -0.131 0.000 1.136 212 D HN 0.303 nan 8.370 nan 0.000 0.499 213 I N 2.092 122.649 120.570 -0.021 0.000 3.102 213 I HA 0.415 4.587 4.170 0.002 0.000 0.310 213 I C -1.160 174.926 176.117 -0.052 0.000 1.246 213 I CA -0.466 60.793 61.300 -0.069 0.000 0.979 213 I CB 2.372 40.146 38.000 -0.377 0.000 1.267 213 I HN 0.248 nan 8.210 nan 0.000 0.451 214 T N 5.782 120.330 114.554 -0.011 0.000 2.937 214 T HA 0.541 4.892 4.350 0.002 0.000 0.297 214 T C -1.010 173.750 174.700 0.101 0.000 0.991 214 T CA -0.384 61.733 62.100 0.027 0.000 0.990 214 T CB 1.137 70.000 68.868 -0.008 0.000 0.991 214 T HN 0.256 nan 8.240 nan 0.000 0.440 215 L N 3.889 125.135 121.223 0.038 0.000 2.313 215 L HA 0.708 5.049 4.340 0.002 0.000 0.283 215 L C 0.580 177.472 176.870 0.037 0.000 1.013 215 L CA -0.833 54.015 54.840 0.013 0.000 0.816 215 L CB 1.723 43.751 42.059 -0.051 0.000 1.236 215 L HN 0.715 nan 8.230 nan 0.000 0.419 216 T N -2.250 112.341 114.554 0.061 0.000 2.924 216 T HA 0.590 4.941 4.350 0.002 0.000 0.291 216 T C -1.060 173.644 174.700 0.005 0.000 1.045 216 T CA -0.729 61.430 62.100 0.099 0.000 1.015 216 T CB 1.592 70.565 68.868 0.174 0.000 1.103 216 T HN 0.380 nan 8.240 nan 0.000 0.496 217 W N 0.541 121.950 121.300 0.182 0.000 2.627 217 W HA 0.627 5.288 4.660 0.002 0.000 0.339 217 W C 0.303 176.955 176.519 0.222 0.000 1.058 217 W CA -0.568 56.908 57.345 0.219 0.000 1.223 217 W CB 1.937 31.512 29.460 0.192 0.000 1.389 217 W HN 0.664 nan 8.180 nan 0.000 0.541 218 Q N 1.652 121.797 119.800 0.574 0.000 2.484 218 Q HA 0.722 5.063 4.340 0.002 0.000 0.285 218 Q C -1.841 174.318 176.000 0.266 0.000 1.097 218 Q CA -1.437 54.576 55.803 0.350 0.000 0.802 218 Q CB 2.978 31.899 28.738 0.306 0.000 1.444 218 Q HN 0.424 nan 8.270 nan 0.000 0.429 219 L N 1.667 122.941 121.223 0.085 0.000 2.680 219 L HA 0.315 4.657 4.340 0.002 0.000 0.260 219 L C -0.882 175.961 176.870 -0.045 0.000 0.975 219 L CA 0.435 55.206 54.840 -0.115 0.000 0.920 219 L CB 0.790 42.640 42.059 -0.349 0.000 1.234 219 L HN 0.883 nan 8.230 nan 0.000 0.429 220 N N 3.221 121.922 118.700 0.002 0.000 2.961 220 N HA -0.192 4.550 4.740 0.002 0.000 0.223 220 N C 0.896 176.424 175.510 0.030 0.000 0.866 220 N CA 2.170 55.230 53.050 0.017 0.000 1.030 220 N CB -1.020 37.455 38.487 -0.021 0.000 1.037 220 N HN 1.294 nan 8.380 nan 0.000 0.608 221 G N -0.447 108.375 108.800 0.036 0.000 2.485 221 G HA2 -0.181 3.780 3.960 0.002 0.000 0.181 221 G HA3 -0.181 3.780 3.960 0.002 0.000 0.181 221 G C -0.468 174.438 174.900 0.010 0.000 0.999 221 G CA 0.049 45.161 45.100 0.020 0.000 0.721 221 G HN 0.625 nan 8.290 nan 0.000 0.486 222 E N 1.424 121.635 120.200 0.019 0.000 2.259 222 E HA 0.590 4.941 4.350 0.002 0.000 0.281 222 E C -0.447 176.187 176.600 0.055 0.000 1.027 222 E CA -0.645 55.769 56.400 0.025 0.000 0.838 222 E CB 1.250 30.962 29.700 0.020 0.000 1.066 222 E HN 0.364 nan 8.360 nan 0.000 0.401 223 E N 3.312 123.542 120.200 0.049 0.000 2.259 223 E HA 0.105 4.456 4.350 0.002 0.000 0.281 223 E C -0.236 176.426 176.600 0.103 0.000 1.037 223 E CA -0.304 56.146 56.400 0.084 0.000 0.854 223 E CB 0.977 30.704 29.700 0.045 0.000 1.051 223 E HN 0.537 nan 8.360 nan 0.000 0.409 224 L N 4.631 125.953 121.223 0.165 0.000 2.990 224 L HA 0.215 4.556 4.340 0.002 0.000 0.231 224 L C 1.187 178.139 176.870 0.137 0.000 1.341 224 L CA -0.092 54.842 54.840 0.156 0.000 1.208 224 L CB -0.372 41.818 42.059 0.218 0.000 1.571 224 L HN 0.589 nan 8.230 nan 0.000 0.453 225 I N -0.402 120.227 120.570 0.097 0.000 2.916 225 I HA -0.204 3.967 4.170 0.002 0.000 0.267 225 I C 1.970 178.119 176.117 0.053 0.000 1.263 225 I CA 1.022 62.367 61.300 0.074 0.000 1.471 225 I CB -0.047 37.979 38.000 0.042 0.000 1.089 225 I HN 0.574 nan 8.210 nan 0.000 0.468 226 Q N 0.156 119.986 119.800 0.050 0.000 2.403 226 Q HA -0.023 4.318 4.340 0.002 0.000 0.203 226 Q C -0.361 175.656 176.000 0.029 0.000 0.932 226 Q CA 0.542 56.365 55.803 0.033 0.000 0.945 226 Q CB 0.476 29.231 28.738 0.029 0.000 1.045 226 Q HN 0.317 nan 8.270 nan 0.000 0.511 227 D N -0.079 120.344 120.400 0.038 0.000 3.256 227 D HA 0.186 4.827 4.640 0.002 0.000 0.332 227 D C -0.949 175.362 176.300 0.018 0.000 1.327 227 D CA 0.086 54.096 54.000 0.017 0.000 0.735 227 D CB 0.549 41.352 40.800 0.006 0.000 1.280 227 D HN 0.129 nan 8.370 nan 0.000 0.572 228 M N 0.863 120.487 119.600 0.040 0.000 2.197 228 M HA 0.253 4.734 4.480 0.002 0.000 0.301 228 M C -0.251 176.081 176.300 0.054 0.000 0.987 228 M CA -0.381 54.962 55.300 0.072 0.000 0.921 228 M CB 3.011 35.682 32.600 0.119 0.000 1.569 228 M HN -0.167 nan 8.290 nan 0.000 0.431 229 E N 4.287 124.536 120.200 0.081 0.000 2.277 229 E HA 0.728 5.079 4.350 0.002 0.000 0.274 229 E C -1.297 175.305 176.600 0.004 0.000 1.022 229 E CA -0.377 56.068 56.400 0.074 0.000 0.853 229 E CB 1.830 31.636 29.700 0.175 0.000 1.086 229 E HN 0.694 nan 8.360 nan 0.000 0.397 230 L N -0.274 120.811 121.223 -0.231 0.000 2.568 230 L HA 0.674 5.015 4.340 0.002 0.000 0.257 230 L C -0.976 175.446 176.870 -0.747 0.000 1.024 230 L CA -1.069 53.434 54.840 -0.562 0.000 0.854 230 L CB 1.438 43.325 42.059 -0.287 0.000 1.460 230 L HN 0.293 nan 8.230 nan 0.000 0.409 231 V N -2.022 117.290 119.914 -1.003 0.000 2.732 231 V HA 0.562 4.683 4.120 0.002 0.000 0.310 231 V C -0.004 175.871 176.094 -0.364 0.000 1.053 231 V CA -0.678 61.230 62.300 -0.654 0.000 0.957 231 V CB 1.525 32.903 31.823 -0.741 0.000 1.018 231 V HN 0.903 nan 8.190 nan 0.000 0.452 232 E N 1.412 121.486 120.200 -0.210 0.000 2.413 232 E HA 0.166 4.517 4.350 0.002 0.000 0.263 232 E C 0.018 176.581 176.600 -0.062 0.000 1.015 232 E CA -0.040 56.292 56.400 -0.114 0.000 0.916 232 E CB 0.518 30.174 29.700 -0.073 0.000 0.947 232 E HN 0.814 nan 8.360 nan 0.000 0.440 233 T N 3.829 118.380 114.554 -0.006 0.000 2.934 233 T HA 0.049 4.401 4.350 0.002 0.000 0.306 233 T C 0.257 175.042 174.700 0.142 0.000 1.042 233 T CA 0.352 62.511 62.100 0.098 0.000 1.145 233 T CB 0.077 69.011 68.868 0.109 0.000 0.982 233 T HN 0.430 nan 8.240 nan 0.000 0.544 234 R N 2.731 123.369 120.500 0.230 0.000 2.725 234 R HA 0.571 4.913 4.340 0.002 0.000 0.277 234 R C -3.315 173.138 176.300 0.255 0.000 0.987 234 R CA -2.462 53.776 56.100 0.230 0.000 0.901 234 R CB 1.337 31.713 30.300 0.127 0.000 1.207 234 R HN 0.273 nan 8.270 nan 0.000 0.463 235 P HA 0.103 nan 4.420 nan 0.000 0.275 235 P C -0.378 176.827 177.300 -0.159 0.000 1.228 235 P CA -0.285 62.665 63.100 -0.251 0.000 0.786 235 P CB 1.432 33.017 31.700 -0.191 0.000 0.927 236 A N 1.347 124.023 122.820 -0.240 0.000 2.508 236 A HA 0.531 4.853 4.320 0.002 0.000 0.257 236 A C 1.334 178.852 177.584 -0.109 0.000 1.226 236 A CA 0.450 52.412 52.037 -0.124 0.000 0.947 236 A CB -0.679 18.251 19.000 -0.116 0.000 1.079 236 A HN 0.680 nan 8.150 nan 0.000 0.531 237 G N 0.661 109.380 108.800 -0.133 0.000 2.176 237 G HA2 -0.230 3.731 3.960 0.002 0.000 0.232 237 G HA3 -0.230 3.731 3.960 0.002 0.000 0.232 237 G C 0.122 174.967 174.900 -0.091 0.000 0.986 237 G CA 0.663 45.708 45.100 -0.093 0.000 0.643 237 G HN 0.916 nan 8.290 nan 0.000 0.522 238 D N -1.190 119.142 120.400 -0.114 0.000 2.636 238 D HA 0.446 5.087 4.640 0.002 0.000 0.270 238 D C 1.462 177.698 176.300 -0.107 0.000 1.430 238 D CA 0.576 54.522 54.000 -0.090 0.000 0.796 238 D CB -0.298 40.462 40.800 -0.066 0.000 1.117 238 D HN 1.538 nan 8.370 nan 0.000 0.480 239 G N 0.263 108.968 108.800 -0.158 0.000 2.176 239 G HA2 -0.249 3.712 3.960 0.002 0.000 0.253 239 G HA3 -0.249 3.712 3.960 0.002 0.000 0.253 239 G C 0.457 175.257 174.900 -0.165 0.000 0.979 239 G CA 0.545 45.553 45.100 -0.153 0.000 0.641 239 G HN 0.878 nan 8.290 nan 0.000 0.530 240 T N -1.914 112.497 114.554 -0.238 0.000 2.938 240 T HA 0.837 5.188 4.350 0.002 0.000 0.285 240 T C -0.215 174.136 174.700 -0.582 0.000 1.028 240 T CA -0.879 61.112 62.100 -0.182 0.000 1.005 240 T CB 2.341 71.165 68.868 -0.074 0.000 1.157 240 T HN 0.395 nan 8.240 nan 0.000 0.550 241 F N 0.161 119.884 119.950 -0.380 0.000 2.631 241 F HA 0.686 5.214 4.527 0.003 0.000 0.328 241 F C 0.115 175.350 175.800 -0.941 0.000 1.067 241 F CA -0.870 56.789 58.000 -0.568 0.000 0.969 241 F CB 2.362 41.069 39.000 -0.487 0.000 1.332 241 F HN 0.930 nan 8.300 nan 0.000 0.490 242 Q N 1.059 120.720 119.800 -0.232 0.000 2.511 242 Q HA 0.672 5.014 4.340 0.002 0.000 0.289 242 Q C -2.020 174.199 176.000 0.366 0.000 1.021 242 Q CA -1.111 54.744 55.803 0.087 0.000 0.785 242 Q CB 3.386 32.244 28.738 0.201 0.000 1.472 242 Q HN 0.670 nan 8.270 nan 0.000 0.411 243 K N 1.132 121.812 120.400 0.465 0.000 2.568 243 K HA 0.469 4.791 4.320 0.002 0.000 0.273 243 K C -2.030 174.671 176.600 0.168 0.000 0.951 243 K CA -0.600 55.829 56.287 0.237 0.000 0.854 243 K CB 1.738 34.368 32.500 0.216 0.000 1.424 243 K HN 0.799 nan 8.250 nan 0.000 0.427 244 W N 1.213 122.410 121.300 -0.173 0.000 3.032 244 W HA 0.821 5.482 4.660 0.002 0.000 0.335 244 W C -1.877 174.512 176.519 -0.218 0.000 1.154 244 W CA -1.031 56.075 57.345 -0.399 0.000 1.204 244 W CB 1.383 30.174 29.460 -1.116 0.000 1.416 244 W HN 0.663 nan 8.180 nan 0.000 0.521 245 A N 2.486 125.454 122.820 0.247 0.000 2.374 245 A HA 0.691 5.013 4.320 0.002 0.000 0.305 245 A C -0.584 177.368 177.584 0.614 0.000 1.053 245 A CA -0.459 51.771 52.037 0.321 0.000 0.726 245 A CB 1.562 20.681 19.000 0.198 0.000 1.229 245 A HN 0.813 nan 8.150 nan 0.000 0.431 246 S N 0.736 116.760 115.700 0.541 0.000 2.648 246 S HA 0.871 5.343 4.470 0.002 0.000 0.305 246 S C -0.771 173.831 174.600 0.005 0.000 1.094 246 S CA -0.635 57.729 58.200 0.274 0.000 0.983 246 S CB 1.669 64.951 63.200 0.138 0.000 1.101 246 S HN 1.948 nan 8.310 nan 0.000 0.514 247 V N 0.937 120.631 119.914 -0.366 0.000 3.012 247 V HA 0.649 4.770 4.120 0.002 0.000 0.307 247 V C -1.491 174.333 176.094 -0.449 0.000 1.166 247 V CA -0.668 61.378 62.300 -0.423 0.000 0.974 247 V CB 2.227 33.667 31.823 -0.639 0.000 1.040 247 V HN 0.960 nan 8.190 nan 0.000 0.428 248 V N 6.219 125.940 119.914 -0.322 0.000 2.370 248 V HA 0.676 4.798 4.120 0.002 0.000 0.279 248 V C -0.094 175.792 176.094 -0.347 0.000 1.029 248 V CA -0.016 62.101 62.300 -0.305 0.000 0.870 248 V CB 1.470 33.181 31.823 -0.186 0.000 0.984 248 V HN 0.953 nan 8.190 nan 0.000 0.451 249 V N 3.715 123.375 119.914 -0.422 0.000 3.040 249 V HA 0.772 4.894 4.120 0.002 0.000 0.312 249 V C -2.919 173.032 176.094 -0.238 0.000 1.115 249 V CA -3.029 59.005 62.300 -0.444 0.000 0.998 249 V CB 2.225 33.464 31.823 -0.974 0.000 1.042 249 V HN 0.621 nan 8.190 nan 0.000 0.433 250 P HA 0.233 nan 4.420 nan 0.000 0.268 250 P C -0.323 176.968 177.300 -0.014 0.000 1.204 250 P CA -0.122 62.959 63.100 -0.032 0.000 0.768 250 P CB 0.383 32.105 31.700 0.036 0.000 0.842 251 L N 3.363 124.578 121.223 -0.012 0.000 2.559 251 L HA 0.234 4.575 4.340 0.002 0.000 0.282 251 L C 1.430 178.349 176.870 0.082 0.000 1.232 251 L CA 1.943 56.800 54.840 0.028 0.000 0.885 251 L CB -0.970 41.105 42.059 0.026 0.000 1.131 251 L HN 0.786 nan 8.230 nan 0.000 0.498 252 G N 3.080 111.955 108.800 0.126 0.000 2.179 252 G HA2 -0.280 3.682 3.960 0.002 0.000 0.260 252 G HA3 -0.280 3.682 3.960 0.002 0.000 0.260 252 G C 0.806 175.831 174.900 0.208 0.000 0.977 252 G CA 0.518 45.710 45.100 0.154 0.000 0.641 252 G HN 0.636 nan 8.290 nan 0.000 0.533 253 K N 0.355 120.896 120.400 0.236 0.000 2.469 253 K HA 0.125 4.446 4.320 0.002 0.000 0.204 253 K C 1.544 178.430 176.600 0.477 0.000 1.047 253 K CA 0.393 56.917 56.287 0.394 0.000 1.072 253 K CB 0.609 33.324 32.500 0.358 0.000 0.863 253 K HN 0.639 nan 8.250 nan 0.000 0.530 254 E N 0.573 120.958 120.200 0.309 0.000 2.511 254 E HA -0.121 4.230 4.350 0.002 0.000 0.196 254 E C 0.698 177.520 176.600 0.370 0.000 1.066 254 E CA 0.645 57.221 56.400 0.293 0.000 0.871 254 E CB 0.132 29.929 29.700 0.161 0.000 0.863 254 E HN 0.250 nan 8.360 nan 0.000 0.520 255 Q N -0.337 119.590 119.800 0.212 0.000 2.424 255 Q HA 0.049 4.391 4.340 0.002 0.000 0.204 255 Q C 0.505 176.434 176.000 -0.118 0.000 0.933 255 Q CA 0.658 56.462 55.803 0.002 0.000 0.929 255 Q CB -0.132 28.486 28.738 -0.201 0.000 1.037 255 Q HN 0.357 nan 8.270 nan 0.000 0.511 256 Y N -1.572 118.861 120.300 0.222 0.000 2.457 256 Y HA 0.150 4.702 4.550 0.002 0.000 0.263 256 Y C -0.283 175.605 175.900 -0.020 0.000 1.164 256 Y CA -0.465 57.670 58.100 0.059 0.000 1.274 256 Y CB 0.351 38.778 38.460 -0.056 0.000 1.097 256 Y HN -0.006 nan 8.280 nan 0.000 0.523 257 Y N 0.602 121.077 120.300 0.292 0.000 2.330 257 Y HA 0.445 4.996 4.550 0.002 0.000 0.336 257 Y C 0.492 176.675 175.900 0.472 0.000 1.036 257 Y CA -1.429 56.883 58.100 0.352 0.000 1.125 257 Y CB 1.167 39.755 38.460 0.213 0.000 1.194 257 Y HN -0.151 nan 8.280 nan 0.000 0.469 258 T N -0.449 114.458 114.554 0.588 0.000 2.824 258 T HA 0.411 4.762 4.350 0.002 0.000 0.282 258 T C -0.665 174.067 174.700 0.052 0.000 0.993 258 T CA -0.871 61.401 62.100 0.287 0.000 0.967 258 T CB 0.945 69.870 68.868 0.094 0.000 0.960 258 T HN 0.784 nan 8.240 nan 0.000 0.441 259 c N 4.660 122.939 118.600 -0.535 0.000 2.452 259 c HA 0.520 5.092 4.570 0.002 0.000 0.379 259 c C -0.157 173.570 174.090 -0.605 0.000 1.275 259 c CA -0.283 55.474 56.329 -0.953 0.000 2.056 259 c CB -0.914 40.835 42.510 -1.268 0.000 2.506 259 c HN 0.976 nan 8.230 nan 0.000 0.560 260 H N 3.823 122.685 119.070 -0.346 0.000 2.538 260 H HA 0.538 5.096 4.556 0.002 0.000 0.353 260 H C -0.887 174.223 175.328 -0.364 0.000 1.109 260 H CA -0.409 55.444 56.048 -0.325 0.000 1.192 260 H CB 1.923 31.543 29.762 -0.236 0.000 1.555 260 H HN 0.517 nan 8.280 nan 0.000 0.518 261 V N 4.407 124.098 119.914 -0.371 0.000 2.444 261 V HA 0.215 4.336 4.120 0.002 0.000 0.294 261 V C -0.993 174.885 176.094 -0.359 0.000 1.022 261 V CA -0.789 61.352 62.300 -0.264 0.000 0.850 261 V CB 0.925 32.635 31.823 -0.189 0.000 0.992 261 V HN 0.608 nan 8.190 nan 0.000 0.426 262 Y N 3.628 123.899 120.300 -0.048 0.000 2.328 262 Y HA 0.738 5.289 4.550 0.002 0.000 0.336 262 Y C -0.039 175.853 175.900 -0.014 0.000 0.960 262 Y CA -0.429 57.654 58.100 -0.028 0.000 1.134 262 Y CB 1.619 40.054 38.460 -0.041 0.000 1.166 262 Y HN 0.795 nan 8.280 nan 0.000 0.464 263 H N 1.293 120.363 119.070 0.001 0.000 3.038 263 H HA 0.163 4.720 4.556 0.002 0.000 0.362 263 H C 0.355 175.678 175.328 -0.009 0.000 1.167 263 H CA -0.833 55.182 56.048 -0.055 0.000 1.197 263 H CB 1.727 31.409 29.762 -0.133 0.000 1.840 263 H HN 0.698 nan 8.280 nan 0.000 0.540 264 Q N 2.207 121.714 119.800 -0.488 0.000 2.291 264 Q HA -0.035 4.306 4.340 0.002 0.000 0.206 264 Q C 1.344 177.306 176.000 -0.064 0.000 0.976 264 Q CA 1.476 57.133 55.803 -0.243 0.000 0.875 264 Q CB 0.026 28.599 28.738 -0.275 0.000 0.927 264 Q HN 0.745 nan 8.270 nan 0.000 0.450 265 G N 1.658 110.517 108.800 0.098 0.000 2.443 265 G HA2 -0.017 3.944 3.960 0.002 0.000 0.219 265 G HA3 -0.017 3.944 3.960 0.002 0.000 0.219 265 G C 0.610 175.614 174.900 0.172 0.000 1.131 265 G CA 0.048 45.303 45.100 0.258 0.000 0.775 265 G HN 0.205 nan 8.290 nan 0.000 0.547 266 L N 1.532 122.848 121.223 0.154 0.000 2.331 266 L HA 0.217 4.558 4.340 0.002 0.000 0.278 266 L C -0.688 176.214 176.870 0.054 0.000 1.106 266 L CA -1.607 53.285 54.840 0.086 0.000 0.824 266 L CB 1.486 43.581 42.059 0.060 0.000 1.142 266 L HN -0.001 nan 8.230 nan 0.000 0.443 267 P HA -0.070 nan 4.420 nan 0.000 0.218 267 P C -0.101 177.214 177.300 0.025 0.000 1.149 267 P CA 1.209 64.328 63.100 0.031 0.000 0.817 267 P CB 0.487 32.203 31.700 0.027 0.000 0.785 268 E N -0.848 119.362 120.200 0.017 0.000 2.356 268 E HA 0.376 4.727 4.350 0.002 0.000 0.275 268 E C -2.759 173.828 176.600 -0.023 0.000 0.904 268 E CA -2.504 53.902 56.400 0.010 0.000 0.757 268 E CB 1.772 31.477 29.700 0.007 0.000 1.232 268 E HN -0.089 nan 8.360 nan 0.000 0.442 269 P HA -0.024 nan 4.420 nan 0.000 0.265 269 P C -0.597 176.593 177.300 -0.183 0.000 1.187 269 P CA 0.363 63.337 63.100 -0.209 0.000 0.766 269 P CB 0.415 31.878 31.700 -0.395 0.000 0.820 270 L N 2.372 123.466 121.223 -0.215 0.000 2.395 270 L HA 0.327 4.669 4.340 0.002 0.000 0.269 270 L C 0.720 177.438 176.870 -0.254 0.000 1.133 270 L CA 0.335 55.070 54.840 -0.175 0.000 0.812 270 L CB 0.652 42.630 42.059 -0.136 0.000 1.125 270 L HN 0.332 nan 8.230 nan 0.000 0.452 271 T N 4.172 118.585 114.554 -0.235 0.000 2.848 271 T HA 0.738 5.090 4.350 0.002 0.000 0.285 271 T C -1.005 173.552 174.700 -0.237 0.000 0.995 271 T CA -0.472 61.403 62.100 -0.374 0.000 0.970 271 T CB 1.584 70.261 68.868 -0.319 0.000 0.976 271 T HN 0.272 nan 8.240 nan 0.000 0.441 272 L N 0.880 121.953 121.223 -0.250 0.000 2.568 272 L HA 0.847 5.188 4.340 0.002 0.000 0.257 272 L C -0.710 176.149 176.870 -0.020 0.000 1.024 272 L CA -1.435 53.347 54.840 -0.097 0.000 0.854 272 L CB 1.033 43.068 42.059 -0.040 0.000 1.460 272 L HN 0.502 nan 8.230 nan 0.000 0.409 273 R N -1.019 119.538 120.500 0.095 0.000 3.018 273 R HA 0.636 4.978 4.340 0.002 0.000 0.243 273 R C -1.577 174.917 176.300 0.324 0.000 1.315 273 R CA -0.485 55.761 56.100 0.244 0.000 1.039 273 R CB 0.747 31.163 30.300 0.194 0.000 1.315 273 R HN 0.710 nan 8.270 nan 0.000 0.492 274 W N 2.848 124.266 121.300 0.197 0.000 2.216 274 W HA 0.114 4.775 4.660 0.002 0.000 0.326 274 W C -0.255 176.314 176.519 0.083 0.000 1.319 274 W CA -0.164 57.276 57.345 0.159 0.000 1.213 274 W CB 0.646 30.208 29.460 0.170 0.000 1.171 274 W HN 0.382 nan 8.180 nan 0.000 0.557 275 E N 8.964 128.924 120.200 -0.400 0.000 2.073 275 E HA 0.293 4.645 4.350 0.002 0.000 0.269 275 E C -2.264 173.716 176.600 -1.033 0.000 0.917 275 E CA -1.743 54.341 56.400 -0.526 0.000 0.757 275 E CB 0.977 30.550 29.700 -0.212 0.000 1.111 275 E HN 0.281 nan 8.360 nan 0.000 0.410 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.424 63.100 -1.126 0.000 0.800 276 P CB 0.000 31.087 31.700 -1.022 0.000 0.726