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 1s7u_1_G DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRW 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.669 174.900 -0.385 0.000 0.946 1 G CA 0.000 45.027 45.100 -0.121 0.000 0.502 2 P HA 0.322 nan 4.420 nan 0.000 0.271 2 P C -0.890 176.009 177.300 -0.668 0.000 1.233 2 P CA 0.123 63.017 63.100 -0.343 0.000 0.789 2 P CB 0.767 32.378 31.700 -0.148 0.000 0.951 3 H N -1.490 117.541 119.070 -0.066 0.000 3.008 3 H HA 0.564 5.120 4.556 -0.000 0.000 0.354 3 H C -0.311 174.976 175.328 -0.069 0.000 1.252 3 H CA -0.482 55.500 56.048 -0.111 0.000 1.117 3 H CB 1.996 31.602 29.762 -0.260 0.000 1.857 3 H HN 0.558 nan 8.280 nan 0.000 0.547 4 S N 0.708 116.459 115.700 0.086 0.000 2.570 4 S HA 0.655 5.125 4.470 -0.000 0.000 0.270 4 S C -0.967 173.676 174.600 0.071 0.000 1.149 4 S CA -0.920 57.317 58.200 0.062 0.000 0.837 4 S CB 2.775 65.991 63.200 0.027 0.000 1.124 4 S HN 0.595 nan 8.310 nan 0.000 0.465 5 M N 1.729 121.398 119.600 0.115 0.000 2.457 5 M HA 0.688 5.168 4.480 -0.000 0.000 0.300 5 M C -1.754 174.686 176.300 0.232 0.000 1.141 5 M CA -0.398 55.009 55.300 0.179 0.000 0.901 5 M CB 1.792 34.544 32.600 0.253 0.000 1.687 5 M HN 0.813 nan 8.290 nan 0.000 0.449 6 R N 3.012 123.659 120.500 0.245 0.000 2.584 6 R HA 0.420 4.760 4.340 -0.000 0.000 0.276 6 R C -2.231 174.240 176.300 0.284 0.000 1.046 6 R CA -0.556 55.736 56.100 0.319 0.000 0.906 6 R CB 1.823 32.255 30.300 0.220 0.000 1.215 6 R HN 0.714 nan 8.270 nan 0.000 0.449 7 Y N 2.047 122.624 120.300 0.461 0.000 2.341 7 Y HA 0.489 5.039 4.550 -0.000 0.000 0.338 7 Y C -0.270 175.983 175.900 0.588 0.000 0.965 7 Y CA -0.591 57.763 58.100 0.423 0.000 1.108 7 Y CB 1.432 40.066 38.460 0.290 0.000 1.180 7 Y HN 0.313 nan 8.280 nan 0.000 0.458 8 F N 2.491 122.632 119.950 0.318 0.000 2.402 8 F HA 0.454 4.981 4.527 -0.000 0.000 0.355 8 F C -0.056 175.825 175.800 0.134 0.000 1.123 8 F CA -1.642 56.494 58.000 0.226 0.000 1.021 8 F CB 1.379 40.543 39.000 0.274 0.000 1.160 8 F HN 0.442 nan 8.300 nan 0.000 0.451 9 E N 1.376 121.705 120.200 0.215 0.000 2.238 9 E HA 0.685 5.035 4.350 -0.000 0.000 0.267 9 E C -0.971 175.586 176.600 -0.071 0.000 0.887 9 E CA -0.864 55.532 56.400 -0.006 0.000 0.769 9 E CB 2.470 32.207 29.700 0.061 0.000 1.187 9 E HN 0.387 nan 8.360 nan 0.000 0.416 10 T N 0.953 115.348 114.554 -0.265 0.000 2.916 10 T HA 0.645 4.995 4.350 -0.000 0.000 0.298 10 T C -1.242 173.347 174.700 -0.185 0.000 1.031 10 T CA -0.734 61.288 62.100 -0.130 0.000 0.993 10 T CB 1.574 70.420 68.868 -0.038 0.000 1.045 10 T HN 0.495 nan 8.240 nan 0.000 0.454 11 A N 2.258 125.092 122.820 0.023 0.000 2.343 11 A HA 0.829 5.149 4.320 -0.000 0.000 0.308 11 A C -0.463 177.229 177.584 0.181 0.000 1.092 11 A CA -0.825 51.304 52.037 0.154 0.000 0.751 11 A CB 0.945 20.140 19.000 0.326 0.000 1.203 11 A HN 1.028 nan 8.150 nan 0.000 0.452 12 V N 1.067 121.061 119.914 0.133 0.000 2.483 12 V HA 0.843 4.963 4.120 -0.000 0.000 0.297 12 V C -0.050 176.106 176.094 0.103 0.000 1.027 12 V CA -0.273 62.091 62.300 0.108 0.000 0.855 12 V CB 0.901 32.758 31.823 0.058 0.000 0.995 12 V HN 1.171 nan 8.190 nan 0.000 0.424 13 S N 4.994 120.762 115.700 0.115 0.000 2.525 13 S HA 0.839 5.309 4.470 -0.000 0.000 0.290 13 S C -0.367 174.256 174.600 0.037 0.000 1.152 13 S CA -0.952 57.306 58.200 0.096 0.000 1.072 13 S CB 1.696 64.987 63.200 0.151 0.000 1.027 13 S HN 0.905 nan 8.310 nan 0.000 0.500 14 R N 0.990 121.504 120.500 0.023 0.000 2.795 14 R HA 0.578 4.918 4.340 -0.000 0.000 0.275 14 R C -3.050 173.249 176.300 -0.001 0.000 0.981 14 R CA -2.354 53.740 56.100 -0.010 0.000 0.917 14 R CB 1.607 31.903 30.300 -0.007 0.000 1.202 14 R HN 0.476 nan 8.270 nan 0.000 0.469 15 P HA 0.056 nan 4.420 nan 0.000 0.276 15 P C 0.512 177.813 177.300 0.001 0.000 1.230 15 P CA 0.410 63.508 63.100 -0.004 0.000 0.776 15 P CB 0.860 32.551 31.700 -0.015 0.000 0.888 16 G N 1.872 110.677 108.800 0.008 0.000 2.179 16 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.260 16 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.260 16 G C -0.195 174.711 174.900 0.009 0.000 0.977 16 G CA -0.356 44.748 45.100 0.007 0.000 0.641 16 G HN 0.482 nan 8.290 nan 0.000 0.533 17 L N 0.550 121.780 121.223 0.013 0.000 2.317 17 L HA 0.479 4.819 4.340 -0.000 0.000 0.281 17 L C 1.405 178.290 176.870 0.024 0.000 1.024 17 L CA -0.091 54.760 54.840 0.017 0.000 0.810 17 L CB 1.387 43.458 42.059 0.020 0.000 1.240 17 L HN 0.388 nan 8.230 nan 0.000 0.427 18 E N 1.562 121.776 120.200 0.023 0.000 2.014 18 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 18 E C -0.231 176.388 176.600 0.032 0.000 0.980 18 E CA 0.659 57.073 56.400 0.024 0.000 0.807 18 E CB 0.214 29.926 29.700 0.019 0.000 0.770 18 E HN 0.449 nan 8.360 nan 0.000 0.451 19 E N 1.310 121.532 120.200 0.036 0.000 2.214 19 E HA 0.277 4.626 4.350 -0.000 0.000 0.274 19 E C -2.211 174.427 176.600 0.063 0.000 0.977 19 E CA -2.515 53.915 56.400 0.049 0.000 0.827 19 E CB 0.487 30.216 29.700 0.048 0.000 1.130 19 E HN 0.038 nan 8.360 nan 0.000 0.394 20 P HA 0.136 nan 4.420 nan 0.000 0.272 20 P C -0.215 177.153 177.300 0.113 0.000 1.223 20 P CA -0.294 62.869 63.100 0.104 0.000 0.784 20 P CB 0.858 32.642 31.700 0.141 0.000 0.923 21 R N 1.863 122.423 120.500 0.101 0.000 2.357 21 R HA 0.279 4.619 4.340 -0.000 0.000 0.296 21 R C -1.330 175.058 176.300 0.148 0.000 1.052 21 R CA -0.497 55.663 56.100 0.101 0.000 0.988 21 R CB 0.227 30.555 30.300 0.047 0.000 1.025 21 R HN 0.528 nan 8.270 nan 0.000 0.469 22 Y N 5.492 125.812 120.300 0.034 0.000 2.328 22 Y HA 0.485 5.035 4.550 -0.000 0.000 0.336 22 Y C -1.283 174.641 175.900 0.040 0.000 0.960 22 Y CA -0.864 57.235 58.100 -0.002 0.000 1.134 22 Y CB 1.018 39.486 38.460 0.013 0.000 1.166 22 Y HN 0.501 nan 8.280 nan 0.000 0.464 23 I N 5.120 125.319 120.570 -0.619 0.000 2.465 23 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 23 I C -0.671 175.033 176.117 -0.687 0.000 1.014 23 I CA -0.778 60.227 61.300 -0.492 0.000 1.093 23 I CB 2.104 39.969 38.000 -0.225 0.000 1.267 23 I HN 0.575 nan 8.210 nan 0.000 0.431 24 S N 5.129 120.550 115.700 -0.465 0.000 2.500 24 S HA 0.772 5.242 4.470 -0.000 0.000 0.301 24 S C -1.075 173.526 174.600 0.001 0.000 1.092 24 S CA -0.457 57.625 58.200 -0.195 0.000 1.030 24 S CB 1.470 64.628 63.200 -0.071 0.000 1.031 24 S HN 0.314 nan 8.310 nan 0.000 0.483 25 V N 3.784 123.732 119.914 0.057 0.000 2.577 25 V HA 0.712 4.831 4.120 -0.000 0.000 0.303 25 V C 0.691 176.629 176.094 -0.260 0.000 1.042 25 V CA -0.602 61.616 62.300 -0.136 0.000 0.872 25 V CB 1.563 33.248 31.823 -0.231 0.000 0.998 25 V HN 0.975 nan 8.190 nan 0.000 0.423 26 G N 3.058 111.543 108.800 -0.524 0.000 2.371 26 G HA2 0.676 4.636 3.960 -0.000 0.000 0.326 26 G HA3 0.676 4.636 3.960 -0.000 0.000 0.326 26 G C -1.633 172.908 174.900 -0.597 0.000 1.127 26 G CA -0.307 44.269 45.100 -0.872 0.000 0.885 26 G HN 0.503 nan 8.290 nan 0.000 0.477 27 Y N 0.064 120.378 120.300 0.023 0.000 2.477 27 Y HA 0.524 5.074 4.550 -0.000 0.000 0.347 27 Y C -0.194 175.808 175.900 0.170 0.000 0.981 27 Y CA -0.930 57.285 58.100 0.192 0.000 1.033 27 Y CB 2.814 41.230 38.460 -0.073 0.000 1.245 27 Y HN 0.361 nan 8.280 nan 0.000 0.455 28 V N 2.855 122.887 119.914 0.198 0.000 2.487 28 V HA 0.275 4.395 4.120 -0.000 0.000 0.298 28 V C -0.858 175.286 176.094 0.082 0.000 1.028 28 V CA -1.146 61.145 62.300 -0.015 0.000 0.860 28 V CB 1.464 33.114 31.823 -0.288 0.000 0.991 28 V HN 0.905 nan 8.190 nan 0.000 0.427 29 D N 4.554 124.997 120.400 0.070 0.000 2.737 29 D HA -0.189 4.451 4.640 -0.000 0.000 0.238 29 D C 0.741 177.119 176.300 0.130 0.000 1.157 29 D CA 0.943 55.000 54.000 0.096 0.000 0.694 29 D CB -0.878 39.992 40.800 0.116 0.000 1.021 29 D HN 0.848 nan 8.370 nan 0.000 0.420 30 N N -0.933 117.815 118.700 0.079 0.000 2.708 30 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 30 N C -0.140 175.492 175.510 0.204 0.000 1.097 30 N CA 1.293 54.355 53.050 0.021 0.000 0.710 30 N CB -0.448 38.021 38.487 -0.030 0.000 1.032 30 N HN 0.580 nan 8.380 nan 0.000 0.551 31 K N 0.641 121.242 120.400 0.334 0.000 2.482 31 K HA 0.231 4.551 4.320 -0.000 0.000 0.251 31 K C -0.432 176.397 176.600 0.383 0.000 0.936 31 K CA -0.473 56.035 56.287 0.369 0.000 0.791 31 K CB 2.125 34.795 32.500 0.282 0.000 1.213 31 K HN 0.078 nan 8.250 nan 0.000 0.428 32 E N 2.772 123.116 120.200 0.239 0.000 2.417 32 E HA -0.019 4.331 4.350 -0.000 0.000 0.261 32 E C -0.113 176.519 176.600 0.053 0.000 1.000 32 E CA 0.214 56.570 56.400 -0.073 0.000 0.919 32 E CB 0.359 29.954 29.700 -0.175 0.000 0.955 32 E HN 0.502 nan 8.360 nan 0.000 0.455 33 F N 3.739 123.543 119.950 -0.242 0.000 2.819 33 F HA 0.238 4.765 4.527 -0.000 0.000 0.325 33 F C -0.519 175.126 175.800 -0.258 0.000 1.041 33 F CA -0.297 57.521 58.000 -0.304 0.000 1.184 33 F CB 0.232 39.026 39.000 -0.345 0.000 1.019 33 F HN 0.140 nan 8.300 nan 0.000 0.590 34 V N -0.428 118.997 119.914 -0.815 0.000 3.159 34 V HA 0.771 4.891 4.120 -0.000 0.000 0.308 34 V C -1.016 174.993 176.094 -0.141 0.000 1.190 34 V CA -1.167 60.891 62.300 -0.404 0.000 1.037 34 V CB 1.973 33.528 31.823 -0.448 0.000 1.060 34 V HN 0.424 nan 8.190 nan 0.000 0.437 35 R N 1.395 121.972 120.500 0.130 0.000 2.561 35 R HA 0.662 5.002 4.340 -0.000 0.000 0.266 35 R C -2.602 173.692 176.300 -0.010 0.000 1.091 35 R CA -0.475 55.647 56.100 0.037 0.000 0.927 35 R CB 2.261 32.501 30.300 -0.100 0.000 1.240 35 R HN 0.898 nan 8.270 nan 0.000 0.449 36 F N 2.859 122.579 119.950 -0.384 0.000 2.556 36 F HA 0.515 5.042 4.527 -0.000 0.000 0.314 36 F C -1.472 174.130 175.800 -0.330 0.000 1.106 36 F CA -0.517 57.184 58.000 -0.498 0.000 0.911 36 F CB 2.043 40.456 39.000 -0.978 0.000 1.190 36 F HN 0.437 nan 8.300 nan 0.000 0.448 37 D N 2.462 122.456 120.400 -0.678 0.000 2.763 37 D HA 0.150 4.790 4.640 -0.000 0.000 0.235 37 D C 0.273 176.299 176.300 -0.456 0.000 1.334 37 D CA 0.037 53.812 54.000 -0.375 0.000 0.950 37 D CB 2.059 42.700 40.800 -0.265 0.000 1.433 37 D HN 0.534 nan 8.370 nan 0.000 0.580 38 S N 2.166 117.786 115.700 -0.134 0.000 2.507 38 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 38 S C 0.959 175.520 174.600 -0.065 0.000 0.988 38 S CA 0.753 58.938 58.200 -0.026 0.000 0.944 38 S CB 0.185 63.508 63.200 0.206 0.000 0.762 38 S HN 0.324 nan 8.310 nan 0.000 0.526 39 D N 2.214 122.562 120.400 -0.086 0.000 2.289 39 D HA 0.360 5.000 4.640 -0.000 0.000 0.207 39 D C 1.060 177.303 176.300 -0.096 0.000 0.966 39 D CA 0.724 54.683 54.000 -0.069 0.000 0.868 39 D CB -0.390 40.379 40.800 -0.052 0.000 0.943 39 D HN 0.602 nan 8.370 nan 0.000 0.514 40 A N 0.946 123.676 122.820 -0.150 0.000 2.547 40 A HA -0.106 4.214 4.320 -0.000 0.000 0.233 40 A C 1.515 179.026 177.584 -0.121 0.000 1.067 40 A CA 0.115 52.061 52.037 -0.151 0.000 0.763 40 A CB 0.168 19.040 19.000 -0.213 0.000 1.007 40 A HN 0.150 nan 8.150 nan 0.000 0.506 41 E N 0.489 120.632 120.200 -0.095 0.000 2.085 41 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 41 E C 0.105 176.662 176.600 -0.072 0.000 0.994 41 E CA 1.463 57.821 56.400 -0.070 0.000 0.801 41 E CB 0.048 29.713 29.700 -0.058 0.000 0.743 41 E HN 0.655 nan 8.360 nan 0.000 0.453 42 N N 0.603 119.246 118.700 -0.095 0.000 2.918 42 N HA 0.185 4.925 4.740 -0.000 0.000 0.270 42 N C -2.801 172.625 175.510 -0.140 0.000 1.536 42 N CA -2.079 50.920 53.050 -0.086 0.000 0.877 42 N CB 1.077 39.523 38.487 -0.068 0.000 1.190 42 N HN -0.130 nan 8.380 nan 0.000 0.492 43 P HA 0.068 nan 4.420 nan 0.000 0.257 43 P C -0.630 176.480 177.300 -0.317 0.000 1.189 43 P CA 0.600 63.462 63.100 -0.397 0.000 0.780 43 P CB 0.312 31.847 31.700 -0.276 0.000 0.772 44 R N 2.305 122.545 120.500 -0.434 0.000 2.680 44 R HA 0.351 4.691 4.340 -0.000 0.000 0.269 44 R C -0.800 175.527 176.300 0.046 0.000 1.026 44 R CA -0.908 55.177 56.100 -0.025 0.000 0.889 44 R CB 1.172 31.479 30.300 0.012 0.000 1.241 44 R HN 0.261 nan 8.270 nan 0.000 0.463 45 Y N 1.718 122.271 120.300 0.420 0.000 2.511 45 Y HA 0.050 4.600 4.550 -0.000 0.000 0.332 45 Y C 0.531 176.487 175.900 0.094 0.000 1.177 45 Y CA 0.932 59.239 58.100 0.346 0.000 1.422 45 Y CB 0.679 39.415 38.460 0.459 0.000 1.271 45 Y HN 0.274 nan 8.280 nan 0.000 0.550 46 E N 4.930 125.182 120.200 0.086 0.000 2.383 46 E HA 0.317 4.667 4.350 -0.000 0.000 0.275 46 E C -2.862 173.521 176.600 -0.361 0.000 0.918 46 E CA -2.214 53.952 56.400 -0.390 0.000 0.764 46 E CB 2.093 31.620 29.700 -0.288 0.000 1.252 46 E HN 0.260 nan 8.360 nan 0.000 0.449 47 P HA 0.205 nan 4.420 nan 0.000 0.271 47 P C 0.072 177.243 177.300 -0.215 0.000 1.218 47 P CA -0.202 62.747 63.100 -0.252 0.000 0.780 47 P CB 1.185 32.741 31.700 -0.241 0.000 0.901 48 R N 0.498 120.880 120.500 -0.197 0.000 2.531 48 R HA 0.423 4.762 4.340 -0.000 0.000 0.316 48 R C 0.254 176.461 176.300 -0.155 0.000 0.955 48 R CA -0.105 55.895 56.100 -0.168 0.000 1.120 48 R CB 1.107 31.308 30.300 -0.165 0.000 1.361 48 R HN 0.534 nan 8.270 nan 0.000 0.534 49 A N 1.112 123.782 122.820 -0.249 0.000 2.413 49 A HA 0.578 4.898 4.320 -0.000 0.000 0.307 49 A C -2.133 175.279 177.584 -0.286 0.000 1.087 49 A CA -1.431 50.449 52.037 -0.261 0.000 0.750 49 A CB 1.609 20.373 19.000 -0.392 0.000 1.296 49 A HN -0.205 nan 8.150 nan 0.000 0.423 50 P HA -0.181 nan 4.420 nan 0.000 0.215 50 P C 1.460 178.771 177.300 0.018 0.000 1.157 50 P CA 2.009 65.101 63.100 -0.013 0.000 0.874 50 P CB -0.145 31.603 31.700 0.081 0.000 0.790 51 W N -2.151 119.180 121.300 0.052 0.000 2.465 51 W HA 0.000 4.660 4.660 -0.000 0.000 0.268 51 W C 1.087 177.657 176.519 0.084 0.000 1.242 51 W CA 0.582 57.962 57.345 0.057 0.000 1.248 51 W CB -1.631 27.854 29.460 0.041 0.000 1.118 51 W HN -0.089 nan 8.180 nan 0.000 0.587 52 M N 1.509 120.860 119.600 -0.416 0.000 2.557 52 M HA -0.044 4.436 4.480 -0.000 0.000 0.259 52 M C 1.352 177.697 176.300 0.075 0.000 1.086 52 M CA 1.015 56.145 55.300 -0.284 0.000 1.096 52 M CB -0.928 31.405 32.600 -0.445 0.000 1.424 52 M HN 0.128 nan 8.290 nan 0.000 0.488 53 E N -0.296 119.948 120.200 0.073 0.000 2.418 53 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 53 E C 1.765 178.467 176.600 0.170 0.000 1.026 53 E CA 0.412 56.894 56.400 0.137 0.000 0.862 53 E CB 0.077 29.805 29.700 0.048 0.000 0.799 53 E HN 0.564 nan 8.360 nan 0.000 0.518 54 Q N 0.603 120.493 119.800 0.150 0.000 2.170 54 Q HA -0.109 4.230 4.340 -0.000 0.000 0.203 54 Q C 0.248 176.320 176.000 0.119 0.000 0.976 54 Q CA 0.673 56.558 55.803 0.136 0.000 0.858 54 Q CB 0.101 28.929 28.738 0.150 0.000 0.907 54 Q HN 0.198 nan 8.270 nan 0.000 0.433 55 E N 0.725 120.966 120.200 0.068 0.000 2.413 55 E HA 0.104 4.454 4.350 -0.000 0.000 0.263 55 E C 0.177 176.847 176.600 0.116 0.000 1.015 55 E CA 0.248 56.593 56.400 -0.091 0.000 0.916 55 E CB 0.564 29.795 29.700 -0.781 0.000 0.947 55 E HN 0.223 nan 8.360 nan 0.000 0.440 56 G N 2.286 111.148 108.800 0.103 0.000 2.588 56 G HA2 0.216 4.176 3.960 -0.000 0.000 0.281 56 G HA3 0.216 4.176 3.960 -0.000 0.000 0.281 56 G C -1.546 173.526 174.900 0.285 0.000 1.236 56 G CA -0.934 44.283 45.100 0.195 0.000 0.969 56 G HN 0.296 nan 8.290 nan 0.000 0.504 57 P HA -0.086 nan 4.420 nan 0.000 0.220 57 P C 1.263 178.713 177.300 0.250 0.000 1.148 57 P CA 1.059 64.352 63.100 0.321 0.000 0.803 57 P CB 0.300 32.123 31.700 0.206 0.000 0.782 58 E N -1.170 119.135 120.200 0.174 0.000 2.110 58 E HA -0.213 4.136 4.350 -0.000 0.000 0.193 58 E C 2.034 178.683 176.600 0.082 0.000 0.988 58 E CA 0.676 57.148 56.400 0.121 0.000 0.804 58 E CB -0.439 29.324 29.700 0.105 0.000 0.745 58 E HN 0.197 nan 8.360 nan 0.000 0.458 59 Y N -0.419 119.833 120.300 -0.080 0.000 2.097 59 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 59 Y C 1.683 177.418 175.900 -0.275 0.000 1.152 59 Y CA 2.179 60.115 58.100 -0.272 0.000 1.136 59 Y CB -0.491 37.679 38.460 -0.482 0.000 0.975 59 Y HN 0.109 nan 8.280 nan 0.000 0.498 60 W N 0.289 121.752 121.300 0.270 0.000 2.402 60 W HA -0.082 4.578 4.660 -0.000 0.000 0.286 60 W C 2.374 178.946 176.519 0.089 0.000 1.221 60 W CA 1.001 58.459 57.345 0.189 0.000 1.257 60 W CB -0.303 29.282 29.460 0.208 0.000 1.120 60 W HN 0.120 nan 8.180 nan 0.000 0.551 61 E N 0.842 121.192 120.200 0.251 0.000 2.072 61 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 61 E C 2.037 178.679 176.600 0.070 0.000 0.982 61 E CA 1.321 57.816 56.400 0.159 0.000 0.803 61 E CB -0.107 29.669 29.700 0.126 0.000 0.755 61 E HN 0.109 nan 8.360 nan 0.000 0.453 62 R N -0.065 120.421 120.500 -0.022 0.000 2.090 62 R HA -0.026 4.314 4.340 -0.000 0.000 0.228 62 R C 2.153 178.373 176.300 -0.135 0.000 1.110 62 R CA 1.221 57.267 56.100 -0.091 0.000 0.973 62 R CB -0.022 30.188 30.300 -0.149 0.000 0.869 62 R HN 0.131 nan 8.270 nan 0.000 0.440 63 E N -0.185 119.884 120.200 -0.219 0.000 2.106 63 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 63 E C 1.918 178.607 176.600 0.147 0.000 0.984 63 E CA 1.365 57.635 56.400 -0.216 0.000 0.806 63 E CB -0.166 29.224 29.700 -0.517 0.000 0.750 63 E HN 0.260 nan 8.360 nan 0.000 0.458 64 T N 1.777 116.478 114.554 0.244 0.000 2.708 64 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 64 T C 1.743 176.508 174.700 0.109 0.000 1.037 64 T CA 1.034 63.312 62.100 0.296 0.000 1.146 64 T CB -0.040 69.023 68.868 0.325 0.000 0.865 64 T HN 0.048 nan 8.240 nan 0.000 0.435 65 Q N 1.024 120.863 119.800 0.064 0.000 2.181 65 Q HA -0.046 4.294 4.340 -0.000 0.000 0.205 65 Q C 2.197 178.171 176.000 -0.042 0.000 0.980 65 Q CA 1.270 57.079 55.803 0.012 0.000 0.862 65 Q CB -0.379 28.363 28.738 0.007 0.000 0.905 65 Q HN 0.513 nan 8.270 nan 0.000 0.429 66 K N 0.253 120.618 120.400 -0.059 0.000 2.025 66 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 66 K C 1.980 178.505 176.600 -0.125 0.000 1.049 66 K CA 1.123 57.354 56.287 -0.094 0.000 0.933 66 K CB -0.042 32.381 32.500 -0.127 0.000 0.714 66 K HN 0.125 nan 8.250 nan 0.000 0.438 67 A N 1.548 124.272 122.820 -0.159 0.000 1.908 67 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 67 A C 1.933 179.193 177.584 -0.539 0.000 1.181 67 A CA 1.707 53.472 52.037 -0.454 0.000 0.627 67 A CB -0.368 17.907 19.000 -1.208 0.000 0.818 67 A HN 0.320 nan 8.150 nan 0.000 0.445 68 K N -0.894 119.303 120.400 -0.339 0.000 2.148 68 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 68 K C 2.079 178.594 176.600 -0.141 0.000 1.050 68 K CA 0.920 57.106 56.287 -0.168 0.000 0.942 68 K CB -0.353 32.137 32.500 -0.017 0.000 0.724 68 K HN 0.487 nan 8.250 nan 0.000 0.446 69 G N 0.863 109.590 108.800 -0.122 0.000 2.402 69 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.216 69 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.216 69 G C 1.387 176.251 174.900 -0.059 0.000 1.162 69 G CA 0.279 45.337 45.100 -0.069 0.000 0.777 69 G HN 0.159 nan 8.290 nan 0.000 0.539 70 Q N 0.203 119.914 119.800 -0.149 0.000 2.084 70 Q HA -0.119 4.220 4.340 -0.000 0.000 0.202 70 Q C 2.343 178.251 176.000 -0.154 0.000 0.978 70 Q CA 1.535 57.280 55.803 -0.097 0.000 0.844 70 Q CB -0.345 28.315 28.738 -0.131 0.000 0.898 70 Q HN 0.772 nan 8.270 nan 0.000 0.426 71 E N 0.092 119.943 120.200 -0.581 0.000 2.077 71 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 71 E C 1.872 178.440 176.600 -0.052 0.000 0.989 71 E CA 0.853 56.944 56.400 -0.515 0.000 0.800 71 E CB 0.270 29.741 29.700 -0.382 0.000 0.746 71 E HN 0.195 nan 8.360 nan 0.000 0.452 72 Q N -0.234 119.555 119.800 -0.017 0.000 2.084 72 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 72 Q C 1.728 177.775 176.000 0.080 0.000 0.978 72 Q CA 1.450 57.272 55.803 0.032 0.000 0.844 72 Q CB -0.773 27.974 28.738 0.014 0.000 0.898 72 Q HN 0.496 nan 8.270 nan 0.000 0.426 73 W N 0.424 121.693 121.300 -0.050 0.000 2.318 73 W HA -0.241 4.418 4.660 -0.000 0.000 0.313 73 W C 1.787 178.263 176.519 -0.072 0.000 1.221 73 W CA 1.552 58.855 57.345 -0.071 0.000 1.266 73 W CB -0.435 28.975 29.460 -0.085 0.000 1.150 73 W HN 0.080 nan 8.180 nan 0.000 0.496 74 F N 0.226 120.351 119.950 0.291 0.000 2.186 74 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 74 F C 2.689 178.493 175.800 0.005 0.000 1.090 74 F CA 2.128 60.265 58.000 0.227 0.000 1.307 74 F CB -0.922 38.271 39.000 0.323 0.000 1.019 74 F HN -0.144 nan 8.300 nan 0.000 0.489 75 R N 0.313 120.902 120.500 0.149 0.000 2.066 75 R HA -0.116 4.223 4.340 -0.000 0.000 0.232 75 R C 1.969 178.222 176.300 -0.078 0.000 1.131 75 R CA 1.801 57.930 56.100 0.049 0.000 0.955 75 R CB -0.871 29.457 30.300 0.046 0.000 0.851 75 R HN 0.131 nan 8.270 nan 0.000 0.432 76 V N 1.299 121.119 119.914 -0.156 0.000 2.343 76 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 76 V C 2.514 178.393 176.094 -0.359 0.000 1.051 76 V CA 2.103 64.259 62.300 -0.241 0.000 1.036 76 V CB -0.356 31.311 31.823 -0.259 0.000 0.654 76 V HN 0.696 nan 8.190 nan 0.000 0.451 77 S N -0.644 114.751 115.700 -0.507 0.000 2.436 77 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 77 S C 1.941 176.254 174.600 -0.478 0.000 1.014 77 S CA 0.676 58.504 58.200 -0.621 0.000 0.950 77 S CB -0.304 62.298 63.200 -0.996 0.000 0.784 77 S HN 0.297 nan 8.310 nan 0.000 0.504 78 L N 1.935 122.991 121.223 -0.278 0.000 2.042 78 L HA 0.096 4.436 4.340 -0.000 0.000 0.210 78 L C 2.831 179.555 176.870 -0.244 0.000 1.076 78 L CA 1.655 56.390 54.840 -0.174 0.000 0.749 78 L CB -1.254 40.813 42.059 0.014 0.000 0.893 78 L HN 0.317 nan 8.230 nan 0.000 0.432 79 R N -0.699 119.665 120.500 -0.226 0.000 2.073 79 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 79 R C 2.045 178.143 176.300 -0.337 0.000 1.134 79 R CA 1.472 57.438 56.100 -0.223 0.000 0.952 79 R CB -0.141 30.054 30.300 -0.175 0.000 0.850 79 R HN 0.420 nan 8.270 nan 0.000 0.433 80 N N 0.340 118.762 118.700 -0.465 0.000 2.120 80 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 80 N C 1.729 176.619 175.510 -1.034 0.000 1.024 80 N CA 1.193 53.812 53.050 -0.719 0.000 0.852 80 N CB -0.263 37.766 38.487 -0.764 0.000 1.003 80 N HN 0.196 nan 8.380 nan 0.000 0.424 81 L N 0.044 120.746 121.223 -0.869 0.000 2.083 81 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 81 L C 2.117 178.771 176.870 -0.360 0.000 1.083 81 L CA 0.450 54.825 54.840 -0.776 0.000 0.752 81 L CB -0.356 41.018 42.059 -1.141 0.000 0.899 81 L HN 0.112 nan 8.230 nan 0.000 0.433 82 L N 0.133 121.162 121.223 -0.322 0.000 2.013 82 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 82 L C 2.455 179.271 176.870 -0.090 0.000 1.073 82 L CA 2.233 56.971 54.840 -0.170 0.000 0.753 82 L CB -1.233 40.712 42.059 -0.190 0.000 0.890 82 L HN 0.208 nan 8.230 nan 0.000 0.432 83 G N -2.053 106.647 108.800 -0.165 0.000 2.421 83 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 83 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 83 G C 1.401 176.318 174.900 0.029 0.000 1.171 83 G CA 0.800 45.851 45.100 -0.082 0.000 0.775 83 G HN 0.359 nan 8.290 nan 0.000 0.543 84 Y N -0.156 120.055 120.300 -0.148 0.000 2.207 84 Y HA -0.047 4.503 4.550 -0.000 0.000 0.287 84 Y C 2.097 177.809 175.900 -0.315 0.000 1.156 84 Y CA 0.098 58.046 58.100 -0.254 0.000 1.182 84 Y CB -0.902 37.346 38.460 -0.354 0.000 0.979 84 Y HN 0.319 nan 8.280 nan 0.000 0.521 85 Y N -0.088 120.281 120.300 0.115 0.000 2.468 85 Y HA 0.123 4.673 4.550 -0.000 0.000 0.268 85 Y C 0.949 176.887 175.900 0.063 0.000 1.177 85 Y CA -0.324 57.838 58.100 0.102 0.000 1.265 85 Y CB -0.491 38.062 38.460 0.156 0.000 1.103 85 Y HN 0.069 nan 8.280 nan 0.000 0.522 86 N N 1.812 120.587 118.700 0.125 0.000 2.707 86 N HA -0.253 4.486 4.740 -0.000 0.000 0.253 86 N C -0.979 174.589 175.510 0.097 0.000 0.998 86 N CA 0.616 53.716 53.050 0.083 0.000 0.751 86 N CB -0.862 37.663 38.487 0.064 0.000 0.920 86 N HN 0.497 nan 8.380 nan 0.000 0.539 87 Q N 0.045 119.905 119.800 0.100 0.000 2.243 87 Q HA 0.468 4.808 4.340 -0.000 0.000 0.252 87 Q C 0.207 176.247 176.000 0.065 0.000 0.909 87 Q CA -0.526 55.334 55.803 0.095 0.000 0.922 87 Q CB 1.326 30.111 28.738 0.079 0.000 1.215 87 Q HN 0.258 nan 8.270 nan 0.000 0.427 88 S N 0.528 116.276 115.700 0.080 0.000 2.607 88 S HA 0.606 5.076 4.470 -0.000 0.000 0.272 88 S C -0.141 174.512 174.600 0.089 0.000 1.166 88 S CA -0.710 57.528 58.200 0.063 0.000 1.021 88 S CB 0.652 63.883 63.200 0.051 0.000 1.113 88 S HN 0.739 nan 8.310 nan 0.000 0.531 89 A N -0.709 122.152 122.820 0.068 0.000 2.271 89 A HA 0.632 4.951 4.320 -0.000 0.000 0.288 89 A C 0.967 178.593 177.584 0.069 0.000 1.094 89 A CA 0.022 52.103 52.037 0.075 0.000 0.828 89 A CB -0.477 18.550 19.000 0.045 0.000 1.091 89 A HN 1.769 nan 8.150 nan 0.000 0.493 90 G N -0.825 108.012 108.800 0.061 0.000 2.164 90 G HA2 0.273 4.233 3.960 -0.000 0.000 0.212 90 G HA3 0.273 4.233 3.960 -0.000 0.000 0.212 90 G C 0.463 175.368 174.900 0.008 0.000 1.031 90 G CA 0.356 45.474 45.100 0.030 0.000 0.730 90 G HN 1.920 nan 8.290 nan 0.000 0.501 91 G N -1.128 107.673 108.800 0.001 0.000 2.714 91 G HA2 0.731 4.691 3.960 -0.000 0.000 0.292 91 G HA3 0.731 4.691 3.960 -0.000 0.000 0.292 91 G C -0.489 174.211 174.900 -0.333 0.000 1.308 91 G CA 0.124 45.135 45.100 -0.149 0.000 0.964 91 G HN 0.762 nan 8.290 nan 0.000 0.484 92 S N 0.181 115.591 115.700 -0.482 0.000 2.462 92 S HA 0.644 5.114 4.470 -0.000 0.000 0.294 92 S C -0.865 173.270 174.600 -0.774 0.000 1.144 92 S CA -0.570 57.364 58.200 -0.442 0.000 1.088 92 S CB 0.682 63.749 63.200 -0.222 0.000 1.009 92 S HN 0.513 nan 8.310 nan 0.000 0.484 93 H N 0.862 119.921 119.070 -0.019 0.000 2.895 93 H HA 0.565 5.121 4.556 -0.000 0.000 0.373 93 H C -0.831 174.504 175.328 0.012 0.000 1.174 93 H CA -0.597 55.424 56.048 -0.045 0.000 1.144 93 H CB 1.959 31.759 29.762 0.064 0.000 1.793 93 H HN 0.451 nan 8.280 nan 0.000 0.551 94 T N 2.384 117.000 114.554 0.103 0.000 2.971 94 T HA 0.310 4.660 4.350 -0.000 0.000 0.304 94 T C -0.880 173.980 174.700 0.267 0.000 1.038 94 T CA -0.621 61.564 62.100 0.142 0.000 1.007 94 T CB 1.734 70.633 68.868 0.051 0.000 1.055 94 T HN 0.226 nan 8.240 nan 0.000 0.451 95 L N 3.424 124.872 121.223 0.374 0.000 2.349 95 L HA 0.609 4.949 4.340 -0.000 0.000 0.278 95 L C -0.855 176.333 176.870 0.530 0.000 0.996 95 L CA -0.148 54.993 54.840 0.502 0.000 0.825 95 L CB 1.613 44.010 42.059 0.563 0.000 1.243 95 L HN 0.650 nan 8.230 nan 0.000 0.412 96 Q N 3.536 123.620 119.800 0.474 0.000 2.377 96 Q HA 0.601 4.941 4.340 -0.000 0.000 0.271 96 Q C -1.467 174.771 176.000 0.397 0.000 1.077 96 Q CA -0.632 55.388 55.803 0.362 0.000 0.820 96 Q CB 2.770 31.614 28.738 0.177 0.000 1.347 96 Q HN 0.637 nan 8.270 nan 0.000 0.444 97 Q N 2.258 122.218 119.800 0.266 0.000 2.347 97 Q HA 0.578 4.918 4.340 -0.000 0.000 0.271 97 Q C -1.666 174.269 176.000 -0.107 0.000 1.064 97 Q CA -0.447 55.348 55.803 -0.013 0.000 0.800 97 Q CB 1.732 30.538 28.738 0.115 0.000 1.304 97 Q HN 0.625 nan 8.270 nan 0.000 0.438 98 M N 2.447 121.912 119.600 -0.226 0.000 2.321 98 M HA 0.512 4.992 4.480 -0.000 0.000 0.315 98 M C -0.974 175.322 176.300 -0.006 0.000 1.052 98 M CA -0.599 54.602 55.300 -0.164 0.000 0.936 98 M CB 2.260 34.645 32.600 -0.358 0.000 1.639 98 M HN 0.786 nan 8.290 nan 0.000 0.433 99 S N 1.380 117.194 115.700 0.189 0.000 2.607 99 S HA 1.049 5.519 4.470 -0.000 0.000 0.273 99 S C -0.510 174.333 174.600 0.404 0.000 1.148 99 S CA -0.258 58.095 58.200 0.254 0.000 0.833 99 S CB 2.521 65.827 63.200 0.176 0.000 1.130 99 S HN 1.187 nan 8.310 nan 0.000 0.470 100 G N -0.569 108.491 108.800 0.432 0.000 2.350 100 G HA2 0.420 4.379 3.960 -0.000 0.000 0.282 100 G HA3 0.420 4.379 3.960 -0.000 0.000 0.282 100 G C -0.913 174.198 174.900 0.353 0.000 1.314 100 G CA -0.177 45.176 45.100 0.422 0.000 0.915 100 G HN 2.086 nan 8.290 nan 0.000 0.499 101 c N -0.960 117.799 118.600 0.265 0.000 2.712 101 c HA 0.877 5.447 4.570 -0.000 0.000 0.308 101 c C -1.175 173.029 174.090 0.191 0.000 1.201 101 c CA -1.297 55.165 56.329 0.222 0.000 1.554 101 c CB 1.713 44.285 42.510 0.103 0.000 2.117 101 c HN 0.716 nan 8.230 nan 0.000 0.480 102 D N 1.720 122.248 120.400 0.213 0.000 2.217 102 D HA 0.681 5.321 4.640 -0.000 0.000 0.243 102 D C -0.515 175.850 176.300 0.108 0.000 1.054 102 D CA -0.001 54.092 54.000 0.154 0.000 0.838 102 D CB 1.722 42.645 40.800 0.206 0.000 1.162 102 D HN 0.594 nan 8.370 nan 0.000 0.472 103 L N 1.138 122.408 121.223 0.080 0.000 2.334 103 L HA 0.601 4.941 4.340 -0.000 0.000 0.276 103 L C 1.319 178.225 176.870 0.060 0.000 1.014 103 L CA -1.062 53.827 54.840 0.082 0.000 0.815 103 L CB 1.708 43.813 42.059 0.077 0.000 1.268 103 L HN 0.286 nan 8.230 nan 0.000 0.428 104 G N 0.253 109.102 108.800 0.081 0.000 2.653 104 G HA2 0.165 4.124 3.960 -0.000 0.000 0.265 104 G HA3 0.165 4.124 3.960 -0.000 0.000 0.265 104 G C 0.929 175.889 174.900 0.099 0.000 1.237 104 G CA 0.093 45.232 45.100 0.065 0.000 0.946 104 G HN 0.766 nan 8.290 nan 0.000 0.522 105 S N -0.402 115.345 115.700 0.078 0.000 2.474 105 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 105 S C 1.487 176.235 174.600 0.246 0.000 0.997 105 S CA 1.370 59.648 58.200 0.130 0.000 0.949 105 S CB -0.129 63.104 63.200 0.055 0.000 0.766 105 S HN 0.725 nan 8.310 nan 0.000 0.517 106 D N -0.622 119.891 120.400 0.187 0.000 2.363 106 D HA -0.118 4.521 4.640 -0.000 0.000 0.226 106 D C -0.077 176.402 176.300 0.299 0.000 1.020 106 D CA -0.142 53.955 54.000 0.163 0.000 0.892 106 D CB -0.803 40.051 40.800 0.090 0.000 0.900 106 D HN 0.460 nan 8.370 nan 0.000 0.531 107 W N -0.295 121.025 121.300 0.033 0.000 2.869 107 W HA -0.231 4.429 4.660 -0.000 0.000 0.285 107 W C 0.209 176.821 176.519 0.155 0.000 1.098 107 W CA -0.224 57.148 57.345 0.045 0.000 0.571 107 W CB -2.426 26.915 29.460 -0.198 0.000 2.131 107 W HN 0.084 nan 8.180 nan 0.000 1.367 108 R N 0.926 121.593 120.500 0.278 0.000 2.486 108 R HA 0.596 4.936 4.340 -0.000 0.000 0.286 108 R C -0.011 176.374 176.300 0.140 0.000 0.999 108 R CA -0.913 55.304 56.100 0.195 0.000 0.993 108 R CB 0.560 30.938 30.300 0.130 0.000 1.084 108 R HN -0.032 nan 8.270 nan 0.000 0.487 109 L N 4.972 126.256 121.223 0.101 0.000 2.654 109 L HA 0.010 4.350 4.340 -0.000 0.000 0.271 109 L C 0.098 177.001 176.870 0.056 0.000 1.169 109 L CA 0.458 55.337 54.840 0.066 0.000 0.947 109 L CB 0.289 42.367 42.059 0.031 0.000 1.232 109 L HN 0.784 nan 8.230 nan 0.000 0.486 110 L N 4.712 125.972 121.223 0.063 0.000 2.084 110 L HA 0.255 4.595 4.340 -0.000 0.000 0.202 110 L C 1.033 177.920 176.870 0.028 0.000 1.074 110 L CA 1.136 56.005 54.840 0.048 0.000 0.757 110 L CB -0.372 41.723 42.059 0.060 0.000 0.918 110 L HN 0.701 nan 8.230 nan 0.000 0.444 111 R N -1.712 118.818 120.500 0.049 0.000 2.604 111 R HA 0.504 4.843 4.340 -0.000 0.000 0.270 111 R C -0.911 175.399 176.300 0.017 0.000 1.052 111 R CA -0.169 55.919 56.100 -0.020 0.000 0.902 111 R CB 1.638 31.902 30.300 -0.060 0.000 1.233 111 R HN 0.175 nan 8.270 nan 0.000 0.455 112 G N 1.741 110.485 108.800 -0.093 0.000 2.410 112 G HA2 0.584 4.544 3.960 -0.000 0.000 0.330 112 G HA3 0.584 4.544 3.960 -0.000 0.000 0.330 112 G C -1.520 173.283 174.900 -0.163 0.000 1.142 112 G CA -0.210 44.891 45.100 0.001 0.000 0.902 112 G HN 0.412 nan 8.290 nan 0.000 0.491 113 Y N 0.226 120.576 120.300 0.083 0.000 2.442 113 Y HA 0.610 5.160 4.550 -0.000 0.000 0.344 113 Y C -0.252 175.690 175.900 0.070 0.000 0.976 113 Y CA -1.042 57.101 58.100 0.073 0.000 1.040 113 Y CB 2.880 41.392 38.460 0.087 0.000 1.228 113 Y HN 0.364 nan 8.280 nan 0.000 0.451 114 L N 4.369 125.690 121.223 0.162 0.000 2.680 114 L HA 0.433 4.773 4.340 -0.000 0.000 0.260 114 L C -1.901 175.020 176.870 0.085 0.000 0.975 114 L CA -0.133 54.734 54.840 0.045 0.000 0.920 114 L CB 1.541 43.582 42.059 -0.030 0.000 1.234 114 L HN 0.870 nan 8.230 nan 0.000 0.429 115 Q N 3.717 123.495 119.800 -0.036 0.000 2.389 115 Q HA 0.656 4.996 4.340 -0.000 0.000 0.277 115 Q C -1.763 174.159 176.000 -0.131 0.000 1.082 115 Q CA -0.557 55.288 55.803 0.071 0.000 0.810 115 Q CB 3.408 32.208 28.738 0.103 0.000 1.374 115 Q HN 0.431 nan 8.270 nan 0.000 0.422 116 F N 0.341 120.443 119.950 0.253 0.000 2.565 116 F HA 0.805 5.332 4.527 -0.000 0.000 0.313 116 F C -0.397 175.571 175.800 0.279 0.000 1.091 116 F CA -0.842 57.329 58.000 0.286 0.000 0.915 116 F CB 2.095 41.315 39.000 0.367 0.000 1.208 116 F HN 0.590 nan 8.300 nan 0.000 0.453 117 A N 1.997 125.083 122.820 0.443 0.000 2.365 117 A HA 0.729 5.049 4.320 -0.000 0.000 0.318 117 A C -2.331 175.473 177.584 0.366 0.000 1.091 117 A CA -0.619 51.629 52.037 0.351 0.000 0.763 117 A CB 1.161 20.287 19.000 0.209 0.000 1.248 117 A HN 0.666 nan 8.150 nan 0.000 0.442 118 Y N 1.377 121.759 120.300 0.136 0.000 2.364 118 Y HA 0.432 4.982 4.550 -0.000 0.000 0.340 118 Y C 0.411 176.313 175.900 0.003 0.000 0.975 118 Y CA -0.869 57.236 58.100 0.007 0.000 1.089 118 Y CB 1.115 39.466 38.460 -0.181 0.000 1.192 118 Y HN 0.925 nan 8.280 nan 0.000 0.454 119 E N 3.559 123.498 120.200 -0.435 0.000 2.722 119 E HA -0.251 4.099 4.350 -0.000 0.000 0.265 119 E C 1.023 177.544 176.600 -0.132 0.000 1.081 119 E CA 1.247 57.429 56.400 -0.364 0.000 0.781 119 E CB -1.743 27.646 29.700 -0.518 0.000 1.372 119 E HN 1.345 nan 8.360 nan 0.000 0.423 120 G N -0.108 108.673 108.800 -0.032 0.000 2.143 120 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.249 120 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.249 120 G C 0.167 175.090 174.900 0.040 0.000 0.981 120 G CA 0.561 45.669 45.100 0.013 0.000 0.665 120 G HN 0.308 nan 8.290 nan 0.000 0.528 121 R N 0.221 120.761 120.500 0.066 0.000 2.686 121 R HA 0.406 4.746 4.340 -0.000 0.000 0.286 121 R C -1.110 175.297 176.300 0.178 0.000 0.969 121 R CA -1.127 55.032 56.100 0.098 0.000 0.898 121 R CB 1.220 31.563 30.300 0.071 0.000 1.183 121 R HN 0.080 nan 8.270 nan 0.000 0.456 122 D N 1.808 122.306 120.400 0.163 0.000 2.531 122 D HA -0.115 4.525 4.640 -0.000 0.000 0.239 122 D C 0.041 176.503 176.300 0.270 0.000 1.144 122 D CA 0.908 55.027 54.000 0.198 0.000 0.869 122 D CB 0.524 41.406 40.800 0.137 0.000 1.160 122 D HN 0.507 nan 8.370 nan 0.000 0.484 123 Y N 3.242 123.654 120.300 0.187 0.000 2.583 123 Y HA 0.361 4.911 4.550 -0.000 0.000 0.270 123 Y C 0.292 176.257 175.900 0.108 0.000 1.113 123 Y CA 0.123 58.325 58.100 0.169 0.000 1.307 123 Y CB 0.623 39.204 38.460 0.202 0.000 1.369 123 Y HN 0.417 nan 8.280 nan 0.000 0.506 124 I N 0.599 121.279 120.570 0.183 0.000 2.827 124 I HA 0.667 4.837 4.170 -0.000 0.000 0.298 124 I C -1.827 174.531 176.117 0.402 0.000 1.235 124 I CA -1.012 60.347 61.300 0.098 0.000 1.021 124 I CB 2.096 39.965 38.000 -0.219 0.000 1.259 124 I HN 0.163 nan 8.210 nan 0.000 0.427 125 A N 6.057 129.135 122.820 0.430 0.000 2.520 125 A HA 0.647 4.967 4.320 -0.000 0.000 0.298 125 A C -1.836 176.037 177.584 0.483 0.000 1.051 125 A CA -0.510 51.791 52.037 0.441 0.000 0.690 125 A CB 1.617 20.766 19.000 0.250 0.000 1.281 125 A HN 0.619 nan 8.150 nan 0.000 0.402 126 L N 2.202 123.610 121.223 0.307 0.000 2.360 126 L HA 0.305 4.645 4.340 -0.000 0.000 0.276 126 L C 0.059 176.855 176.870 -0.123 0.000 1.121 126 L CA -0.051 54.680 54.840 -0.182 0.000 0.845 126 L CB 0.047 41.918 42.059 -0.313 0.000 1.143 126 L HN 0.706 nan 8.230 nan 0.000 0.452 127 N N 3.072 121.665 118.700 -0.178 0.000 2.399 127 N HA -0.031 4.709 4.740 -0.000 0.000 0.250 127 N C 0.817 176.236 175.510 -0.152 0.000 1.272 127 N CA -0.037 52.942 53.050 -0.119 0.000 0.928 127 N CB 0.451 38.881 38.487 -0.094 0.000 1.158 127 N HN 0.706 nan 8.380 nan 0.000 0.463 128 E N 0.326 120.444 120.200 -0.136 0.000 2.171 128 E HA -0.248 4.101 4.350 -0.000 0.000 0.197 128 E C 0.481 177.007 176.600 -0.124 0.000 0.997 128 E CA 1.442 57.749 56.400 -0.155 0.000 0.810 128 E CB 0.059 29.680 29.700 -0.132 0.000 0.738 128 E HN 0.594 nan 8.360 nan 0.000 0.467 129 D N 0.353 120.689 120.400 -0.106 0.000 2.351 129 D HA -0.210 4.430 4.640 -0.000 0.000 0.216 129 D C 1.091 177.330 176.300 -0.102 0.000 0.968 129 D CA 0.709 54.656 54.000 -0.089 0.000 0.899 129 D CB -0.388 40.367 40.800 -0.074 0.000 0.907 129 D HN 0.441 nan 8.370 nan 0.000 0.514 130 L N -1.865 119.272 121.223 -0.142 0.000 4.040 130 L HA -0.295 4.045 4.340 -0.000 0.000 0.410 130 L C 1.085 177.861 176.870 -0.157 0.000 1.187 130 L CA 0.868 55.621 54.840 -0.145 0.000 0.956 130 L CB -1.778 40.238 42.059 -0.071 0.000 2.022 130 L HN 0.168 nan 8.230 nan 0.000 0.897 131 K N -1.102 119.179 120.400 -0.198 0.000 2.550 131 K HA 0.168 4.487 4.320 -0.000 0.000 0.205 131 K C 0.849 177.309 176.600 -0.233 0.000 1.429 131 K CA 0.975 57.169 56.287 -0.155 0.000 0.997 131 K CB 1.049 33.505 32.500 -0.074 0.000 1.328 131 K HN 0.468 nan 8.250 nan 0.000 0.546 132 T N -1.986 112.395 114.554 -0.289 0.000 2.926 132 T HA 0.553 4.903 4.350 -0.000 0.000 0.289 132 T C -1.180 173.295 174.700 -0.374 0.000 1.054 132 T CA -0.831 61.125 62.100 -0.241 0.000 1.015 132 T CB 1.281 70.118 68.868 -0.051 0.000 1.167 132 T HN 0.089 nan 8.240 nan 0.000 0.526 133 W N 0.141 121.488 121.300 0.079 0.000 2.666 133 W HA 0.568 5.228 4.660 -0.000 0.000 0.334 133 W C -0.330 176.207 176.519 0.030 0.000 1.051 133 W CA -0.742 56.650 57.345 0.079 0.000 1.224 133 W CB 2.158 31.675 29.460 0.094 0.000 1.405 133 W HN 0.586 nan 8.180 nan 0.000 0.513 134 T N 2.775 117.500 114.554 0.285 0.000 2.758 134 T HA 0.673 5.023 4.350 -0.000 0.000 0.285 134 T C -0.590 174.173 174.700 0.104 0.000 0.981 134 T CA -0.419 61.772 62.100 0.151 0.000 0.965 134 T CB 0.780 69.715 68.868 0.111 0.000 0.927 134 T HN 0.487 nan 8.240 nan 0.000 0.448 135 A N 1.999 124.825 122.820 0.009 0.000 2.530 135 A HA 0.741 5.061 4.320 -0.000 0.000 0.279 135 A C 0.834 178.358 177.584 -0.100 0.000 1.109 135 A CA -0.474 51.492 52.037 -0.118 0.000 0.763 135 A CB 0.687 19.535 19.000 -0.254 0.000 1.257 135 A HN 0.853 nan 8.150 nan 0.000 0.424 136 A N 1.807 124.585 122.820 -0.069 0.000 1.855 136 A HA 0.188 4.508 4.320 -0.000 0.000 0.213 136 A C 0.719 178.275 177.584 -0.047 0.000 1.195 136 A CA 1.087 53.103 52.037 -0.034 0.000 0.610 136 A CB -0.404 18.602 19.000 0.009 0.000 0.837 136 A HN 0.676 nan 8.150 nan 0.000 0.444 137 D N -0.121 120.250 120.400 -0.049 0.000 2.423 137 D HA 0.157 4.796 4.640 -0.000 0.000 0.238 137 D C 1.374 177.622 176.300 -0.087 0.000 1.142 137 D CA -0.029 53.969 54.000 -0.003 0.000 0.884 137 D CB 0.359 41.237 40.800 0.130 0.000 1.199 137 D HN 0.060 nan 8.370 nan 0.000 0.438 138 M N 1.332 120.891 119.600 -0.067 0.000 2.117 138 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 138 M C 2.029 178.203 176.300 -0.210 0.000 1.065 138 M CA 1.273 56.500 55.300 -0.120 0.000 1.114 138 M CB -1.433 31.114 32.600 -0.089 0.000 1.361 138 M HN 0.511 nan 8.290 nan 0.000 0.408 139 A N 0.348 123.014 122.820 -0.256 0.000 1.908 139 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 139 A C 2.373 179.727 177.584 -0.384 0.000 1.181 139 A CA 2.251 54.033 52.037 -0.426 0.000 0.627 139 A CB -0.969 17.514 19.000 -0.861 0.000 0.818 139 A HN 0.512 nan 8.150 nan 0.000 0.445 140 A N -1.254 121.369 122.820 -0.328 0.000 2.172 140 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 140 A C 1.931 179.208 177.584 -0.511 0.000 1.154 140 A CA 1.351 53.021 52.037 -0.613 0.000 0.701 140 A CB -0.332 18.095 19.000 -0.954 0.000 0.789 140 A HN 0.514 nan 8.150 nan 0.000 0.465 141 Q N -0.059 119.517 119.800 -0.372 0.000 2.224 141 Q HA -0.078 4.262 4.340 -0.000 0.000 0.203 141 Q C 1.951 177.747 176.000 -0.340 0.000 0.970 141 Q CA 1.106 56.726 55.803 -0.305 0.000 0.865 141 Q CB -0.510 28.096 28.738 -0.219 0.000 0.922 141 Q HN 0.800 nan 8.270 nan 0.000 0.445 142 I N 0.498 120.808 120.570 -0.432 0.000 2.099 142 I HA -0.296 3.873 4.170 -0.000 0.000 0.239 142 I C 2.159 178.019 176.117 -0.428 0.000 1.066 142 I CA 1.583 62.598 61.300 -0.475 0.000 1.324 142 I CB -0.681 36.827 38.000 -0.820 0.000 1.037 142 I HN 0.139 nan 8.210 nan 0.000 0.401 143 T N 0.417 114.673 114.554 -0.496 0.000 2.684 143 T HA -0.249 4.100 4.350 -0.000 0.000 0.267 143 T C 2.030 176.263 174.700 -0.778 0.000 1.036 143 T CA 1.497 63.224 62.100 -0.622 0.000 1.148 143 T CB -0.362 68.089 68.868 -0.695 0.000 0.863 143 T HN 0.298 nan 8.240 nan 0.000 0.436 144 R N 0.887 121.008 120.500 -0.632 0.000 2.083 144 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 144 R C 2.577 178.723 176.300 -0.257 0.000 1.137 144 R CA 1.425 57.229 56.100 -0.493 0.000 0.951 144 R CB -0.130 29.983 30.300 -0.312 0.000 0.851 144 R HN 0.350 nan 8.270 nan 0.000 0.434 145 R N 0.313 120.696 120.500 -0.195 0.000 2.073 145 R HA -0.136 4.203 4.340 -0.000 0.000 0.234 145 R C 2.470 178.751 176.300 -0.031 0.000 1.134 145 R CA 1.700 57.748 56.100 -0.088 0.000 0.952 145 R CB -0.258 29.981 30.300 -0.101 0.000 0.850 145 R HN 0.193 nan 8.270 nan 0.000 0.433 146 K N -0.131 120.237 120.400 -0.053 0.000 2.044 146 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 146 K C 1.693 178.435 176.600 0.236 0.000 1.049 146 K CA 1.658 57.987 56.287 0.070 0.000 0.927 146 K CB -0.052 32.488 32.500 0.067 0.000 0.713 146 K HN 0.164 nan 8.250 nan 0.000 0.443 147 W N 1.280 122.490 121.300 -0.151 0.000 2.518 147 W HA 0.025 4.685 4.660 -0.000 0.000 0.273 147 W C 1.776 178.310 176.519 0.025 0.000 1.247 147 W CA 0.413 57.674 57.345 -0.139 0.000 1.288 147 W CB -0.444 28.732 29.460 -0.473 0.000 1.107 147 W HN 0.247 nan 8.180 nan 0.000 0.586 148 E N -0.085 120.264 120.200 0.248 0.000 2.072 148 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 148 E C 1.961 178.676 176.600 0.191 0.000 0.982 148 E CA 1.206 57.774 56.400 0.280 0.000 0.803 148 E CB -0.253 29.574 29.700 0.212 0.000 0.755 148 E HN 0.352 nan 8.360 nan 0.000 0.453 149 Q N 0.057 119.935 119.800 0.131 0.000 2.297 149 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 149 Q C 2.087 178.137 176.000 0.085 0.000 0.962 149 Q CA 1.359 57.216 55.803 0.090 0.000 0.879 149 Q CB 0.189 28.960 28.738 0.057 0.000 0.947 149 Q HN 0.181 nan 8.270 nan 0.000 0.462 150 S N -1.356 114.404 115.700 0.100 0.000 2.548 150 S HA 0.193 4.663 4.470 -0.000 0.000 0.215 150 S C 1.343 175.982 174.600 0.065 0.000 0.976 150 S CA 0.259 58.496 58.200 0.062 0.000 0.908 150 S CB 0.534 63.754 63.200 0.034 0.000 0.781 150 S HN 0.436 nan 8.310 nan 0.000 0.519 151 G N 1.034 109.909 108.800 0.126 0.000 2.182 151 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.248 151 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.248 151 G C 0.878 175.878 174.900 0.166 0.000 1.042 151 G CA 0.164 45.351 45.100 0.145 0.000 0.775 151 G HN 1.077 nan 8.290 nan 0.000 0.501 152 A N -0.127 122.823 122.820 0.216 0.000 1.908 152 A HA 0.253 4.573 4.320 -0.000 0.000 0.218 152 A C 2.865 180.731 177.584 0.469 0.000 1.181 152 A CA 2.692 54.846 52.037 0.195 0.000 0.627 152 A CB -0.800 18.257 19.000 0.096 0.000 0.818 152 A HN 1.940 nan 8.150 nan 0.000 0.445 153 A N -0.363 122.845 122.820 0.648 0.000 1.940 153 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 153 A C 1.888 179.613 177.584 0.235 0.000 1.176 153 A CA 2.027 54.311 52.037 0.411 0.000 0.631 153 A CB -0.492 18.555 19.000 0.078 0.000 0.814 153 A HN 0.557 nan 8.150 nan 0.000 0.446 154 E N -1.279 119.028 120.200 0.178 0.000 2.072 154 E HA -0.167 4.182 4.350 -0.000 0.000 0.191 154 E C 1.832 178.485 176.600 0.089 0.000 0.985 154 E CA 1.419 57.883 56.400 0.106 0.000 0.801 154 E CB -0.406 29.345 29.700 0.085 0.000 0.750 154 E HN 0.882 nan 8.360 nan 0.000 0.452 155 H N -0.779 118.271 119.070 -0.034 0.000 2.289 155 H HA -0.220 4.335 4.556 -0.000 0.000 0.296 155 H C 1.510 176.778 175.328 -0.100 0.000 1.091 155 H CA 2.065 58.027 56.048 -0.144 0.000 1.274 155 H CB -0.240 29.320 29.762 -0.337 0.000 1.364 155 H HN 0.206 nan 8.280 nan 0.000 0.490 156 Y N 0.691 121.060 120.300 0.114 0.000 2.242 156 Y HA -0.119 4.430 4.550 -0.000 0.000 0.291 156 Y C 2.763 178.711 175.900 0.080 0.000 1.137 156 Y CA 1.487 59.647 58.100 0.099 0.000 1.181 156 Y CB -0.390 38.196 38.460 0.211 0.000 0.989 156 Y HN 0.256 nan 8.280 nan 0.000 0.527 157 K N 0.435 120.945 120.400 0.184 0.000 2.097 157 K HA -0.184 4.135 4.320 -0.000 0.000 0.206 157 K C 2.240 178.864 176.600 0.041 0.000 1.049 157 K CA 1.214 57.553 56.287 0.087 0.000 0.933 157 K CB -0.272 32.254 32.500 0.043 0.000 0.717 157 K HN 0.257 nan 8.250 nan 0.000 0.442 158 A N 0.395 123.223 122.820 0.013 0.000 1.898 158 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 158 A C 2.036 179.611 177.584 -0.015 0.000 1.181 158 A CA 1.329 53.354 52.037 -0.020 0.000 0.620 158 A CB -0.849 18.124 19.000 -0.045 0.000 0.819 158 A HN 0.602 nan 8.150 nan 0.000 0.442 159 Y N 0.684 120.914 120.300 -0.117 0.000 2.145 159 Y HA -0.172 4.377 4.550 -0.000 0.000 0.286 159 Y C 1.859 177.766 175.900 0.012 0.000 1.145 159 Y CA 2.019 60.076 58.100 -0.071 0.000 1.148 159 Y CB -0.395 38.013 38.460 -0.087 0.000 0.981 159 Y HN 0.198 nan 8.280 nan 0.000 0.507 160 L N -0.051 121.116 121.223 -0.093 0.000 2.141 160 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 160 L C 2.241 179.027 176.870 -0.139 0.000 1.094 160 L CA 1.600 56.355 54.840 -0.142 0.000 0.763 160 L CB -0.443 41.659 42.059 0.071 0.000 0.908 160 L HN 0.240 nan 8.230 nan 0.000 0.437 161 E N -0.479 119.667 120.200 -0.090 0.000 2.299 161 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 161 E C 1.753 178.293 176.600 -0.099 0.000 0.998 161 E CA 0.608 56.965 56.400 -0.072 0.000 0.851 161 E CB 0.175 29.853 29.700 -0.037 0.000 0.795 161 E HN 0.525 nan 8.360 nan 0.000 0.492 162 G N 0.546 109.272 108.800 -0.123 0.000 2.508 162 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.217 162 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.217 162 G C 1.070 175.897 174.900 -0.123 0.000 2.004 162 G CA -0.167 44.873 45.100 -0.101 0.000 0.750 162 G HN 0.005 nan 8.290 nan 0.000 0.730 163 E N -0.502 119.647 120.200 -0.086 0.000 2.065 163 E HA -0.241 4.109 4.350 -0.000 0.000 0.201 163 E C 2.511 179.081 176.600 -0.051 0.000 1.016 163 E CA 1.517 57.938 56.400 0.035 0.000 0.818 163 E CB -0.299 29.474 29.700 0.122 0.000 0.749 163 E HN 0.346 nan 8.360 nan 0.000 0.453 164 c N 0.036 118.344 118.600 -0.487 0.000 2.413 164 c HA -0.143 4.427 4.570 -0.000 0.000 0.276 164 c C 2.699 176.709 174.090 -0.134 0.000 1.236 164 c CA 1.015 57.133 56.329 -0.351 0.000 1.735 164 c CB -0.862 41.313 42.510 -0.558 0.000 2.031 164 c HN 0.255 nan 8.230 nan 0.000 0.474 165 V N 0.619 120.408 119.914 -0.208 0.000 2.270 165 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 165 V C 2.456 178.260 176.094 -0.484 0.000 1.043 165 V CA 2.407 64.531 62.300 -0.294 0.000 1.014 165 V CB -0.801 30.852 31.823 -0.285 0.000 0.645 165 V HN 0.589 nan 8.190 nan 0.000 0.447 166 E N -1.225 118.758 120.200 -0.361 0.000 2.077 166 E HA -0.259 4.090 4.350 -0.000 0.000 0.193 166 E C 2.035 178.394 176.600 -0.403 0.000 0.989 166 E CA 1.779 57.946 56.400 -0.389 0.000 0.800 166 E CB -0.205 29.332 29.700 -0.270 0.000 0.746 166 E HN 0.720 nan 8.360 nan 0.000 0.452 167 W N 0.491 121.618 121.300 -0.289 0.000 2.518 167 W HA -0.030 4.630 4.660 -0.000 0.000 0.273 167 W C 2.081 178.166 176.519 -0.724 0.000 1.247 167 W CA 0.025 57.091 57.345 -0.464 0.000 1.288 167 W CB -0.230 29.055 29.460 -0.291 0.000 1.107 167 W HN 0.115 nan 8.180 nan 0.000 0.586 168 L N -0.155 120.977 121.223 -0.152 0.000 2.017 168 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 168 L C 2.246 179.026 176.870 -0.150 0.000 1.073 168 L CA 2.172 56.969 54.840 -0.072 0.000 0.745 168 L CB -1.309 40.744 42.059 -0.009 0.000 0.894 168 L HN 0.134 nan 8.230 nan 0.000 0.432 169 H N -0.811 118.092 119.070 -0.279 0.000 2.319 169 H HA -0.239 4.317 4.556 -0.000 0.000 0.297 169 H C 2.363 177.586 175.328 -0.175 0.000 1.097 169 H CA 1.442 57.352 56.048 -0.230 0.000 1.285 169 H CB 0.019 29.768 29.762 -0.020 0.000 1.368 169 H HN 0.323 nan 8.280 nan 0.000 0.495 170 R N 0.452 120.872 120.500 -0.134 0.000 2.091 170 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 170 R C 1.779 178.054 176.300 -0.042 0.000 1.136 170 R CA 1.622 57.613 56.100 -0.181 0.000 0.959 170 R CB -0.146 29.891 30.300 -0.438 0.000 0.856 170 R HN 0.306 nan 8.270 nan 0.000 0.437 171 Y N 0.480 120.788 120.300 0.014 0.000 2.242 171 Y HA -0.086 4.464 4.550 -0.000 0.000 0.291 171 Y C 2.051 177.721 175.900 -0.383 0.000 1.137 171 Y CA 0.649 58.726 58.100 -0.038 0.000 1.181 171 Y CB -0.463 37.995 38.460 -0.004 0.000 0.989 171 Y HN 0.050 nan 8.280 nan 0.000 0.527 172 L N -0.339 120.736 121.223 -0.247 0.000 2.156 172 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 172 L C 2.139 178.883 176.870 -0.211 0.000 1.095 172 L CA 1.261 55.851 54.840 -0.416 0.000 0.770 172 L CB -0.349 41.258 42.059 -0.753 0.000 0.914 172 L HN 0.108 nan 8.230 nan 0.000 0.439 173 K N -0.385 119.985 120.400 -0.050 0.000 2.217 173 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 173 K C 1.756 178.335 176.600 -0.034 0.000 1.051 173 K CA 0.910 57.211 56.287 0.023 0.000 0.952 173 K CB -0.031 32.507 32.500 0.063 0.000 0.736 173 K HN 0.243 nan 8.250 nan 0.000 0.453 174 N N 0.244 118.913 118.700 -0.051 0.000 2.148 174 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 174 N C 1.233 176.688 175.510 -0.091 0.000 1.031 174 N CA 1.271 54.331 53.050 0.016 0.000 0.848 174 N CB -0.221 38.397 38.487 0.218 0.000 1.005 174 N HN 0.180 nan 8.380 nan 0.000 0.427 175 G N 0.232 108.748 108.800 -0.473 0.000 4.420 175 G HA2 0.026 3.986 3.960 -0.000 0.000 0.299 175 G HA3 0.026 3.986 3.960 -0.000 0.000 0.299 175 G C 0.497 175.087 174.900 -0.518 0.000 1.343 175 G CA -0.356 44.337 45.100 -0.678 0.000 1.272 175 G HN 0.120 nan 8.290 nan 0.000 0.610 176 N N 1.022 119.562 118.700 -0.266 0.000 2.515 176 N HA -0.004 4.735 4.740 -0.000 0.000 0.185 176 N C 2.011 177.464 175.510 -0.095 0.000 1.109 176 N CA 0.645 53.596 53.050 -0.166 0.000 0.903 176 N CB 0.410 38.850 38.487 -0.079 0.000 0.969 176 N HN 0.361 nan 8.380 nan 0.000 0.450 177 A N -1.188 121.583 122.820 -0.081 0.000 2.275 177 A HA 0.153 4.473 4.320 -0.000 0.000 0.212 177 A C 1.757 179.326 177.584 -0.025 0.000 1.201 177 A CA 0.467 52.484 52.037 -0.033 0.000 0.843 177 A CB 0.114 19.109 19.000 -0.008 0.000 0.873 177 A HN 0.155 nan 8.150 nan 0.000 0.492 178 T N -0.202 114.317 114.554 -0.057 0.000 3.085 178 T HA 0.184 4.534 4.350 -0.000 0.000 0.241 178 T C 0.676 175.359 174.700 -0.028 0.000 0.988 178 T CA 0.756 62.844 62.100 -0.021 0.000 1.117 178 T CB -0.140 68.750 68.868 0.036 0.000 0.978 178 T HN 0.422 nan 8.240 nan 0.000 0.454 179 L N 0.915 122.096 121.223 -0.069 0.000 2.959 179 L HA 0.704 5.043 4.340 -0.000 0.000 0.236 179 L C -0.309 176.573 176.870 0.019 0.000 1.296 179 L CA -0.298 54.533 54.840 -0.014 0.000 1.047 179 L CB 0.367 42.408 42.059 -0.030 0.000 1.395 179 L HN -0.026 nan 8.230 nan 0.000 0.492 180 L N 2.554 123.800 121.223 0.038 0.000 2.804 180 L HA 0.521 4.861 4.340 -0.000 0.000 0.294 180 L C -0.307 176.609 176.870 0.077 0.000 1.355 180 L CA -0.037 54.849 54.840 0.076 0.000 0.749 180 L CB -0.014 42.081 42.059 0.059 0.000 1.103 180 L HN 0.691 nan 8.230 nan 0.000 0.542 181 R N -1.821 118.737 120.500 0.097 0.000 2.690 181 R HA 0.858 5.198 4.340 -0.000 0.000 0.269 181 R C -1.132 175.273 176.300 0.175 0.000 1.037 181 R CA -0.401 55.763 56.100 0.106 0.000 0.877 181 R CB 1.173 31.514 30.300 0.068 0.000 1.255 181 R HN 0.049 nan 8.270 nan 0.000 0.467 182 T N -1.904 112.764 114.554 0.190 0.000 2.906 182 T HA 0.504 4.853 4.350 -0.000 0.000 0.295 182 T C -1.132 173.711 174.700 0.238 0.000 1.075 182 T CA -0.968 61.307 62.100 0.293 0.000 1.005 182 T CB 1.999 71.032 68.868 0.276 0.000 1.136 182 T HN 0.542 nan 8.240 nan 0.000 0.498 183 D N 1.868 122.445 120.400 0.295 0.000 2.308 183 D HA 0.412 5.052 4.640 -0.000 0.000 0.242 183 D C -0.231 176.159 176.300 0.150 0.000 1.059 183 D CA -0.440 53.676 54.000 0.194 0.000 0.830 183 D CB 2.078 42.981 40.800 0.171 0.000 1.161 183 D HN 0.498 nan 8.370 nan 0.000 0.494 184 S N 2.247 117.997 115.700 0.082 0.000 2.585 184 S HA 0.260 4.730 4.470 -0.000 0.000 0.273 184 S C -2.190 172.402 174.600 -0.013 0.000 1.339 184 S CA -0.946 57.252 58.200 -0.004 0.000 1.028 184 S CB 0.807 64.021 63.200 0.025 0.000 0.906 184 S HN 0.366 nan 8.310 nan 0.000 0.528 185 P HA 0.224 nan 4.420 nan 0.000 0.282 185 P C -1.233 176.091 177.300 0.040 0.000 1.274 185 P CA -0.380 62.737 63.100 0.029 0.000 0.770 185 P CB 0.236 31.833 31.700 -0.172 0.000 0.867 186 K N 2.586 123.044 120.400 0.096 0.000 2.284 186 K HA 0.558 4.878 4.320 -0.000 0.000 0.287 186 K C 0.218 176.899 176.600 0.135 0.000 1.081 186 K CA -0.398 55.938 56.287 0.083 0.000 0.910 186 K CB 0.859 33.400 32.500 0.069 0.000 1.088 186 K HN 0.456 nan 8.250 nan 0.000 0.478 187 A N 3.532 126.413 122.820 0.102 0.000 2.337 187 A HA 0.579 4.898 4.320 -0.000 0.000 0.331 187 A C -0.748 176.941 177.584 0.175 0.000 1.137 187 A CA -0.618 51.495 52.037 0.126 0.000 0.807 187 A CB 0.662 19.672 19.000 0.017 0.000 1.250 187 A HN 0.914 nan 8.150 nan 0.000 0.468 188 H N -1.414 117.717 119.070 0.102 0.000 2.942 188 H HA 0.748 5.304 4.556 -0.000 0.000 0.316 188 H C -2.179 173.243 175.328 0.157 0.000 1.323 188 H CA -1.038 55.055 56.048 0.074 0.000 1.144 188 H CB 1.107 30.881 29.762 0.019 0.000 1.866 188 H HN 0.525 nan 8.280 nan 0.000 0.545 189 V N 1.914 121.911 119.914 0.139 0.000 2.525 189 V HA 0.305 4.425 4.120 -0.000 0.000 0.299 189 V C 0.375 176.585 176.094 0.193 0.000 1.034 189 V CA -0.377 62.018 62.300 0.158 0.000 0.863 189 V CB 1.298 33.268 31.823 0.245 0.000 0.999 189 V HN 1.044 nan 8.190 nan 0.000 0.423 190 T N 0.515 115.191 114.554 0.203 0.000 2.927 190 T HA 0.507 4.857 4.350 -0.000 0.000 0.281 190 T C -0.400 174.423 174.700 0.205 0.000 0.998 190 T CA -0.562 61.635 62.100 0.161 0.000 1.019 190 T CB 1.518 70.424 68.868 0.063 0.000 1.061 190 T HN 0.670 nan 8.240 nan 0.000 0.518 191 H N 0.334 119.465 119.070 0.102 0.000 2.481 191 H HA 0.314 4.870 4.556 -0.000 0.000 0.333 191 H C -0.883 174.535 175.328 0.150 0.000 1.066 191 H CA -0.587 55.566 56.048 0.176 0.000 1.209 191 H CB 0.854 30.832 29.762 0.360 0.000 1.445 191 H HN 0.777 nan 8.280 nan 0.000 0.488 192 H N 5.278 124.289 119.070 -0.098 0.000 3.092 192 H HA 0.168 4.724 4.556 -0.000 0.000 0.308 192 H C -2.538 172.692 175.328 -0.165 0.000 1.047 192 H CA -2.115 53.882 56.048 -0.085 0.000 1.466 192 H CB 1.847 31.566 29.762 -0.071 0.000 1.597 192 H HN 0.473 nan 8.280 nan 0.000 0.512 193 P HA 0.124 nan 4.420 nan 0.000 0.280 193 P C 0.083 177.343 177.300 -0.067 0.000 1.300 193 P CA -0.160 62.893 63.100 -0.079 0.000 0.785 193 P CB 1.362 33.038 31.700 -0.041 0.000 0.874 194 R N 1.860 122.313 120.500 -0.078 0.000 0.931 194 R HA 0.252 4.592 4.340 -0.000 0.000 0.071 194 R C 0.955 177.222 176.300 -0.055 0.000 0.967 194 R CA -0.224 55.837 56.100 -0.066 0.000 2.105 194 R CB -0.826 29.434 30.300 -0.066 0.000 0.777 194 R HN 0.506 nan 8.270 nan 0.000 0.745 195 S N 1.287 116.956 115.700 -0.051 0.000 2.603 195 S HA 0.131 4.601 4.470 -0.000 0.000 0.268 195 S C -0.145 174.429 174.600 -0.044 0.000 1.317 195 S CA -0.749 57.426 58.200 -0.041 0.000 1.012 195 S CB 0.543 63.722 63.200 -0.035 0.000 0.926 195 S HN 0.186 nan 8.310 nan 0.000 0.539 196 K N 1.115 121.494 120.400 -0.035 0.000 2.434 196 K HA 0.024 4.344 4.320 -0.000 0.000 0.266 196 K C 1.207 177.783 176.600 -0.040 0.000 1.096 196 K CA 1.073 57.340 56.287 -0.033 0.000 1.182 196 K CB -1.017 31.468 32.500 -0.025 0.000 0.813 196 K HN 1.223 nan 8.250 nan 0.000 0.490 197 G N 2.787 111.560 108.800 -0.045 0.000 2.198 197 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 197 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 197 G C -0.334 174.526 174.900 -0.068 0.000 1.042 197 G CA 0.124 45.194 45.100 -0.050 0.000 0.791 197 G HN 0.681 nan 8.290 nan 0.000 0.502 198 E N -0.925 119.224 120.200 -0.085 0.000 2.499 198 E HA 0.326 4.676 4.350 -0.000 0.000 0.327 198 E C -0.166 176.352 176.600 -0.137 0.000 0.929 198 E CA -0.380 55.954 56.400 -0.111 0.000 0.788 198 E CB 1.920 31.566 29.700 -0.090 0.000 1.452 198 E HN 0.829 nan 8.360 nan 0.000 0.387 199 V N 0.286 120.084 119.914 -0.193 0.000 2.612 199 V HA 0.633 4.752 4.120 -0.000 0.000 0.301 199 V C 0.198 176.139 176.094 -0.255 0.000 1.046 199 V CA -0.240 61.913 62.300 -0.245 0.000 0.946 199 V CB 1.761 33.326 31.823 -0.429 0.000 1.003 199 V HN 0.421 nan 8.190 nan 0.000 0.459 200 T N 5.661 120.101 114.554 -0.191 0.000 2.897 200 T HA 0.569 4.919 4.350 -0.000 0.000 0.294 200 T C -0.217 174.367 174.700 -0.192 0.000 1.004 200 T CA -0.090 61.903 62.100 -0.179 0.000 1.106 200 T CB 0.535 69.354 68.868 -0.081 0.000 0.949 200 T HN 0.638 nan 8.240 nan 0.000 0.520 201 L N 3.784 124.862 121.223 -0.241 0.000 2.318 201 L HA 0.500 4.839 4.340 -0.000 0.000 0.277 201 L C 0.378 177.265 176.870 0.029 0.000 1.008 201 L CA -0.666 54.101 54.840 -0.121 0.000 0.846 201 L CB 1.177 43.071 42.059 -0.275 0.000 1.220 201 L HN 0.407 nan 8.230 nan 0.000 0.423 202 R N 2.379 122.899 120.500 0.033 0.000 2.254 202 R HA 0.333 4.673 4.340 -0.000 0.000 0.318 202 R C -0.812 175.547 176.300 0.098 0.000 1.031 202 R CA -0.329 55.748 56.100 -0.038 0.000 0.905 202 R CB 1.178 31.212 30.300 -0.443 0.000 1.050 202 R HN 0.641 nan 8.270 nan 0.000 0.456 203 c N 7.228 125.944 118.600 0.193 0.000 2.239 203 c HA 0.442 5.012 4.570 -0.000 0.000 0.325 203 c C -0.783 173.277 174.090 -0.050 0.000 1.231 203 c CA -0.802 55.557 56.329 0.049 0.000 1.652 203 c CB -0.896 41.535 42.510 -0.130 0.000 2.284 203 c HN 0.859 nan 8.230 nan 0.000 0.499 204 W N 4.376 125.607 121.300 -0.115 0.000 2.376 204 W HA 0.567 5.227 4.660 -0.000 0.000 0.322 204 W C 0.194 176.722 176.519 0.016 0.000 1.160 204 W CA -0.365 56.959 57.345 -0.036 0.000 1.218 204 W CB 1.084 30.392 29.460 -0.254 0.000 1.205 204 W HN 0.856 nan 8.180 nan 0.000 0.559 205 A N 4.612 127.671 122.820 0.399 0.000 2.319 205 A HA 0.869 5.189 4.320 -0.000 0.000 0.310 205 A C -1.319 176.629 177.584 0.606 0.000 1.152 205 A CA -0.597 51.646 52.037 0.343 0.000 0.783 205 A CB 0.523 19.574 19.000 0.085 0.000 1.184 205 A HN 0.684 nan 8.150 nan 0.000 0.474 206 L N 1.197 122.718 121.223 0.496 0.000 2.371 206 L HA 0.736 5.076 4.340 -0.000 0.000 0.262 206 L C 1.112 178.151 176.870 0.280 0.000 1.006 206 L CA -0.393 54.668 54.840 0.369 0.000 0.818 206 L CB 2.098 44.303 42.059 0.243 0.000 1.354 206 L HN 1.221 nan 8.230 nan 0.000 0.415 207 G N 1.556 110.414 108.800 0.096 0.000 2.249 207 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.273 207 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.273 207 G C -0.382 174.579 174.900 0.102 0.000 1.036 207 G CA 0.689 45.816 45.100 0.044 0.000 0.824 207 G HN 0.555 nan 8.290 nan 0.000 0.504 208 F N -1.578 118.429 119.950 0.095 0.000 2.470 208 F HA 0.869 5.396 4.527 -0.000 0.000 0.329 208 F C -0.348 175.641 175.800 0.315 0.000 1.072 208 F CA -2.709 55.308 58.000 0.029 0.000 0.989 208 F CB 1.421 40.254 39.000 -0.280 0.000 1.193 208 F HN 0.169 nan 8.300 nan 0.000 0.481 209 Y N 2.692 123.219 120.300 0.378 0.000 2.442 209 Y HA 0.529 5.079 4.550 -0.000 0.000 0.330 209 Y C -3.006 173.188 175.900 0.490 0.000 1.100 209 Y CA -2.411 55.950 58.100 0.435 0.000 1.034 209 Y CB 2.379 40.994 38.460 0.259 0.000 1.285 209 Y HN 0.465 nan 8.280 nan 0.000 0.440 210 P HA 0.243 nan 4.420 nan 0.000 0.277 210 P C -0.117 177.156 177.300 -0.045 0.000 1.276 210 P CA 0.441 63.152 63.100 -0.648 0.000 0.788 210 P CB 0.766 32.110 31.700 -0.594 0.000 1.114 211 A N -0.719 121.844 122.820 -0.427 0.000 2.067 211 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 211 A C 0.549 178.093 177.584 -0.067 0.000 1.158 211 A CA 1.015 52.706 52.037 -0.577 0.000 0.661 211 A CB -1.176 16.904 19.000 -1.533 0.000 0.801 211 A HN 0.483 nan 8.150 nan 0.000 0.452 212 D N 0.035 120.353 120.400 -0.136 0.000 2.412 212 D HA 0.357 4.997 4.640 -0.000 0.000 0.257 212 D C -0.499 175.748 176.300 -0.088 0.000 1.217 212 D CA 0.858 54.782 54.000 -0.127 0.000 0.897 212 D CB 0.898 41.584 40.800 -0.191 0.000 1.132 212 D HN 0.406 nan 8.370 nan 0.000 0.493 213 I N 0.597 121.139 120.570 -0.048 0.000 3.066 213 I HA 0.203 4.373 4.170 -0.000 0.000 0.307 213 I C -1.341 174.741 176.117 -0.059 0.000 1.366 213 I CA -0.336 60.918 61.300 -0.077 0.000 0.972 213 I CB 2.605 40.428 38.000 -0.295 0.000 1.307 213 I HN 0.098 nan 8.210 nan 0.000 0.470 214 T N 5.738 120.279 114.554 -0.022 0.000 3.011 214 T HA 0.540 4.890 4.350 -0.000 0.000 0.303 214 T C -1.306 173.438 174.700 0.072 0.000 0.997 214 T CA -0.327 61.788 62.100 0.024 0.000 1.007 214 T CB 1.291 70.173 68.868 0.024 0.000 1.017 214 T HN 0.175 nan 8.240 nan 0.000 0.443 215 L N 3.890 125.119 121.223 0.011 0.000 2.322 215 L HA 0.765 5.105 4.340 -0.000 0.000 0.281 215 L C 0.470 177.342 176.870 0.002 0.000 1.014 215 L CA -0.287 54.534 54.840 -0.032 0.000 0.815 215 L CB 1.663 43.673 42.059 -0.080 0.000 1.247 215 L HN 0.845 nan 8.230 nan 0.000 0.421 216 T N -1.298 113.242 114.554 -0.025 0.000 2.921 216 T HA 0.522 4.872 4.350 -0.000 0.000 0.297 216 T C -0.985 173.687 174.700 -0.047 0.000 1.013 216 T CA -0.686 61.439 62.100 0.043 0.000 0.990 216 T CB 0.598 69.557 68.868 0.152 0.000 1.023 216 T HN 0.331 nan 8.240 nan 0.000 0.447 217 W N 1.699 123.053 121.300 0.091 0.000 2.381 217 W HA 0.584 5.244 4.660 -0.000 0.000 0.329 217 W C 0.578 177.142 176.519 0.075 0.000 1.157 217 W CA -0.487 56.922 57.345 0.107 0.000 1.240 217 W CB 1.478 31.029 29.460 0.152 0.000 1.199 217 W HN 0.648 nan 8.180 nan 0.000 0.579 218 Q N 1.659 121.691 119.800 0.386 0.000 2.433 218 Q HA 0.495 4.835 4.340 -0.000 0.000 0.279 218 Q C -1.532 174.441 176.000 -0.045 0.000 1.105 218 Q CA -1.356 54.534 55.803 0.145 0.000 0.815 218 Q CB 2.485 31.273 28.738 0.085 0.000 1.403 218 Q HN 0.274 nan 8.270 nan 0.000 0.435 219 L N 3.547 124.651 121.223 -0.198 0.000 2.445 219 L HA 0.266 4.606 4.340 -0.000 0.000 0.252 219 L C -0.934 175.818 176.870 -0.196 0.000 1.105 219 L CA -0.338 54.237 54.840 -0.441 0.000 0.943 219 L CB -0.150 41.619 42.059 -0.483 0.000 1.277 219 L HN 0.713 nan 8.230 nan 0.000 0.465 220 N N 2.205 120.833 118.700 -0.120 0.000 2.730 220 N HA -0.149 4.591 4.740 -0.000 0.000 0.266 220 N C 0.563 176.055 175.510 -0.031 0.000 0.949 220 N CA 1.230 54.255 53.050 -0.042 0.000 0.829 220 N CB -1.197 37.277 38.487 -0.023 0.000 0.916 220 N HN 0.839 nan 8.380 nan 0.000 0.558 221 G N -1.265 107.520 108.800 -0.025 0.000 4.166 221 G HA2 0.017 3.977 3.960 -0.000 0.000 0.115 221 G HA3 0.017 3.977 3.960 -0.000 0.000 0.115 221 G C -0.966 173.934 174.900 -0.000 0.000 1.297 221 G CA 0.048 45.141 45.100 -0.011 0.000 1.045 221 G HN 0.633 nan 8.290 nan 0.000 0.346 222 E N 1.787 121.984 120.200 -0.005 0.000 2.263 222 E HA 0.529 4.879 4.350 -0.000 0.000 0.264 222 E C -0.809 175.808 176.600 0.028 0.000 0.923 222 E CA -0.602 55.805 56.400 0.011 0.000 0.802 222 E CB 1.916 31.619 29.700 0.005 0.000 1.228 222 E HN 0.526 nan 8.360 nan 0.000 0.417 223 E N 0.302 120.528 120.200 0.043 0.000 2.410 223 E HA 0.231 4.581 4.350 -0.000 0.000 0.255 223 E C -0.455 176.193 176.600 0.080 0.000 1.194 223 E CA -0.565 55.878 56.400 0.071 0.000 0.955 223 E CB 0.481 30.215 29.700 0.057 0.000 0.988 223 E HN 0.160 nan 8.360 nan 0.000 0.461 224 L N 1.332 122.628 121.223 0.121 0.000 2.406 224 L HA 0.192 4.532 4.340 -0.000 0.000 0.270 224 L C 0.085 177.024 176.870 0.114 0.000 0.982 224 L CA 0.003 54.919 54.840 0.126 0.000 0.843 224 L CB 1.469 43.641 42.059 0.189 0.000 1.225 224 L HN 0.495 nan 8.230 nan 0.000 0.412 225 T N 0.960 115.559 114.554 0.075 0.000 3.134 225 T HA 0.076 4.426 4.350 -0.000 0.000 0.260 225 T C 0.772 175.503 174.700 0.052 0.000 1.027 225 T CA 0.005 62.141 62.100 0.059 0.000 0.913 225 T CB 0.000 68.890 68.868 0.037 0.000 1.046 225 T HN 0.424 nan 8.240 nan 0.000 0.553 226 Q N 2.787 122.623 119.800 0.059 0.000 2.815 226 Q HA -0.016 4.323 4.340 -0.000 0.000 0.235 226 Q C -0.652 175.373 176.000 0.042 0.000 1.354 226 Q CA 0.274 56.105 55.803 0.047 0.000 0.953 226 Q CB -0.531 28.237 28.738 0.051 0.000 1.613 226 Q HN 0.313 nan 8.270 nan 0.000 0.572 227 D N 2.224 122.645 120.400 0.036 0.000 2.697 227 D HA -0.237 4.403 4.640 -0.000 0.000 0.238 227 D C -0.256 176.070 176.300 0.043 0.000 1.152 227 D CA 0.756 54.775 54.000 0.032 0.000 0.666 227 D CB -0.505 40.307 40.800 0.021 0.000 1.037 227 D HN 0.635 nan 8.370 nan 0.000 0.423 228 M N 0.982 120.620 119.600 0.063 0.000 2.184 228 M HA 0.034 4.514 4.480 -0.000 0.000 0.351 228 M C 0.629 176.978 176.300 0.082 0.000 1.395 228 M CA 0.356 55.715 55.300 0.097 0.000 1.117 228 M CB 0.640 33.325 32.600 0.143 0.000 1.708 228 M HN -0.065 nan 8.290 nan 0.000 0.468 229 E N 4.369 124.635 120.200 0.110 0.000 2.319 229 E HA 0.569 4.918 4.350 -0.000 0.000 0.268 229 E C -1.001 175.601 176.600 0.003 0.000 1.050 229 E CA -0.359 56.097 56.400 0.093 0.000 0.878 229 E CB 1.468 31.297 29.700 0.216 0.000 1.066 229 E HN 0.593 nan 8.360 nan 0.000 0.406 230 L N -1.770 119.298 121.223 -0.258 0.000 2.999 230 L HA 0.533 4.872 4.340 -0.000 0.000 0.274 230 L C -0.846 175.548 176.870 -0.794 0.000 1.044 230 L CA -1.148 53.321 54.840 -0.620 0.000 0.943 230 L CB 0.380 42.259 42.059 -0.300 0.000 1.522 230 L HN 0.206 nan 8.230 nan 0.000 0.400 231 V N -3.211 116.156 119.914 -0.913 0.000 2.919 231 V HA 0.646 4.765 4.120 -0.000 0.000 0.316 231 V C 0.054 175.973 176.094 -0.292 0.000 1.077 231 V CA -0.698 61.258 62.300 -0.573 0.000 0.977 231 V CB 1.607 33.055 31.823 -0.626 0.000 1.039 231 V HN 0.931 nan 8.190 nan 0.000 0.441 232 E N 1.282 121.390 120.200 -0.155 0.000 2.465 232 E HA 0.097 4.447 4.350 -0.000 0.000 0.260 232 E C -0.086 176.502 176.600 -0.021 0.000 0.980 232 E CA 0.054 56.413 56.400 -0.068 0.000 0.927 232 E CB 0.655 30.338 29.700 -0.027 0.000 0.934 232 E HN 0.859 nan 8.360 nan 0.000 0.459 233 T N 4.708 119.272 114.554 0.017 0.000 2.933 233 T HA 0.022 4.372 4.350 -0.000 0.000 0.306 233 T C 0.069 174.860 174.700 0.151 0.000 1.045 233 T CA 0.457 62.621 62.100 0.106 0.000 1.143 233 T CB 0.122 69.043 68.868 0.088 0.000 1.003 233 T HN 0.426 nan 8.240 nan 0.000 0.540 234 R N 2.830 123.485 120.500 0.259 0.000 2.651 234 R HA 0.578 4.918 4.340 -0.000 0.000 0.278 234 R C -3.271 173.229 176.300 0.334 0.000 1.010 234 R CA -2.394 53.865 56.100 0.265 0.000 0.896 234 R CB 1.261 31.670 30.300 0.182 0.000 1.211 234 R HN 0.250 nan 8.270 nan 0.000 0.456 235 P HA 0.071 nan 4.420 nan 0.000 0.281 235 P C 0.092 177.316 177.300 -0.127 0.000 1.252 235 P CA -0.240 62.753 63.100 -0.178 0.000 0.778 235 P CB 1.664 33.273 31.700 -0.150 0.000 0.895 236 A N 3.719 126.414 122.820 -0.210 0.000 2.070 236 A HA 0.123 4.443 4.320 -0.000 0.000 0.220 236 A C 1.755 179.273 177.584 -0.109 0.000 1.159 236 A CA 1.672 53.640 52.037 -0.116 0.000 0.656 236 A CB -1.456 17.468 19.000 -0.127 0.000 0.800 236 A HN 0.718 nan 8.150 nan 0.000 0.453 237 G N -0.392 108.310 108.800 -0.162 0.000 2.176 237 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.232 237 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.232 237 G C 0.251 175.079 174.900 -0.120 0.000 0.986 237 G CA 0.801 45.831 45.100 -0.117 0.000 0.643 237 G HN 0.924 nan 8.290 nan 0.000 0.522 238 D N -0.258 120.053 120.400 -0.148 0.000 2.559 238 D HA 0.445 5.085 4.640 -0.000 0.000 0.234 238 D C 1.655 177.859 176.300 -0.160 0.000 1.226 238 D CA 0.376 54.301 54.000 -0.126 0.000 0.830 238 D CB -0.326 40.414 40.800 -0.099 0.000 1.028 238 D HN 1.507 nan 8.370 nan 0.000 0.492 239 G N 0.317 108.988 108.800 -0.216 0.000 2.284 239 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.247 239 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.247 239 G C 0.626 175.350 174.900 -0.294 0.000 1.012 239 G CA 0.599 45.553 45.100 -0.243 0.000 0.618 239 G HN 0.833 nan 8.290 nan 0.000 0.521 240 T N -1.391 112.980 114.554 -0.303 0.000 2.884 240 T HA 0.773 5.123 4.350 -0.000 0.000 0.277 240 T C -0.113 174.206 174.700 -0.636 0.000 0.976 240 T CA -0.573 61.368 62.100 -0.264 0.000 0.956 240 T CB 1.965 70.757 68.868 -0.127 0.000 1.113 240 T HN 0.433 nan 8.240 nan 0.000 0.554 241 F N -0.314 119.366 119.950 -0.449 0.000 2.611 241 F HA 0.575 5.102 4.527 -0.000 0.000 0.324 241 F C 0.328 175.666 175.800 -0.769 0.000 1.061 241 F CA -0.975 56.663 58.000 -0.603 0.000 0.954 241 F CB 2.449 41.059 39.000 -0.650 0.000 1.301 241 F HN 0.561 nan 8.300 nan 0.000 0.482 242 Q N 1.491 121.273 119.800 -0.030 0.000 2.394 242 Q HA 0.627 4.967 4.340 -0.000 0.000 0.273 242 Q C -1.277 174.996 176.000 0.453 0.000 1.089 242 Q CA -1.230 54.738 55.803 0.275 0.000 0.812 242 Q CB 3.625 32.551 28.738 0.313 0.000 1.353 242 Q HN 0.475 nan 8.270 nan 0.000 0.438 243 K N 1.734 122.471 120.400 0.562 0.000 2.568 243 K HA 0.473 4.793 4.320 -0.000 0.000 0.273 243 K C -1.945 174.813 176.600 0.264 0.000 0.951 243 K CA -0.580 55.896 56.287 0.314 0.000 0.854 243 K CB 2.089 34.759 32.500 0.282 0.000 1.424 243 K HN 0.791 nan 8.250 nan 0.000 0.427 244 W N 0.339 121.600 121.300 -0.064 0.000 3.062 244 W HA 0.819 5.478 4.660 -0.000 0.000 0.336 244 W C -2.073 174.351 176.519 -0.158 0.000 1.224 244 W CA -1.061 56.127 57.345 -0.262 0.000 1.159 244 W CB 1.414 30.383 29.460 -0.819 0.000 1.454 244 W HN 0.700 nan 8.180 nan 0.000 0.569 245 A N 2.235 125.280 122.820 0.376 0.000 2.480 245 A HA 0.590 4.910 4.320 -0.000 0.000 0.289 245 A C -0.944 177.000 177.584 0.600 0.000 1.044 245 A CA -0.268 51.977 52.037 0.346 0.000 0.761 245 A CB 1.032 20.130 19.000 0.163 0.000 1.289 245 A HN 1.018 nan 8.150 nan 0.000 0.401 246 S N 0.689 116.719 115.700 0.548 0.000 2.638 246 S HA 0.926 5.396 4.470 -0.000 0.000 0.302 246 S C -0.171 174.460 174.600 0.051 0.000 1.096 246 S CA -0.141 58.257 58.200 0.330 0.000 0.953 246 S CB 1.582 64.884 63.200 0.170 0.000 1.107 246 S HN 2.075 nan 8.310 nan 0.000 0.503 247 V N -1.424 118.296 119.914 -0.323 0.000 3.130 247 V HA 0.904 5.024 4.120 -0.000 0.000 0.310 247 V C -0.174 175.719 176.094 -0.335 0.000 1.158 247 V CA -0.979 61.115 62.300 -0.343 0.000 1.029 247 V CB 1.168 32.677 31.823 -0.523 0.000 1.057 247 V HN 1.284 nan 8.190 nan 0.000 0.436 248 V N -0.063 119.708 119.914 -0.238 0.000 2.465 248 V HA 0.895 5.015 4.120 -0.000 0.000 0.279 248 V C -0.255 175.645 176.094 -0.324 0.000 1.045 248 V CA -0.365 61.798 62.300 -0.228 0.000 0.938 248 V CB 0.858 32.606 31.823 -0.125 0.000 0.986 248 V HN 0.879 nan 8.190 nan 0.000 0.467 249 V N 5.439 125.128 119.914 -0.376 0.000 2.733 249 V HA 0.463 4.583 4.120 -0.000 0.000 0.306 249 V C -2.534 173.383 176.094 -0.295 0.000 1.084 249 V CA -1.654 60.346 62.300 -0.500 0.000 0.905 249 V CB 2.437 33.766 31.823 -0.824 0.000 1.010 249 V HN 0.810 nan 8.190 nan 0.000 0.424 250 P HA 0.121 nan 4.420 nan 0.000 0.266 250 P C -0.321 176.907 177.300 -0.120 0.000 1.195 250 P CA -0.022 63.007 63.100 -0.119 0.000 0.768 250 P CB 0.562 32.227 31.700 -0.059 0.000 0.838 251 L N 2.531 123.696 121.223 -0.097 0.000 2.416 251 L HA 0.330 4.670 4.340 -0.000 0.000 0.272 251 L C 1.459 178.293 176.870 -0.060 0.000 1.161 251 L CA 1.304 56.095 54.840 -0.082 0.000 0.845 251 L CB -0.295 41.723 42.059 -0.069 0.000 1.119 251 L HN 0.783 nan 8.230 nan 0.000 0.464 252 G N 2.976 111.738 108.800 -0.063 0.000 2.268 252 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.240 252 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.240 252 G C 0.455 175.329 174.900 -0.043 0.000 1.010 252 G CA 0.010 45.075 45.100 -0.059 0.000 0.618 252 G HN 0.518 nan 8.290 nan 0.000 0.516 253 K N 1.359 121.739 120.400 -0.032 0.000 3.122 253 K HA 0.258 4.577 4.320 -0.000 0.000 0.193 253 K C 0.872 177.484 176.600 0.020 0.000 1.141 253 K CA 0.220 56.516 56.287 0.014 0.000 0.975 253 K CB 0.868 33.392 32.500 0.041 0.000 1.173 253 K HN 0.699 nan 8.250 nan 0.000 0.546 254 E N -0.347 119.854 120.200 0.001 0.000 2.473 254 E HA -0.009 4.341 4.350 -0.000 0.000 0.204 254 E C 0.759 177.455 176.600 0.159 0.000 0.994 254 E CA 0.112 56.521 56.400 0.015 0.000 0.945 254 E CB 0.388 30.091 29.700 0.004 0.000 0.990 254 E HN 0.118 nan 8.360 nan 0.000 0.493 255 Q N 0.888 120.770 119.800 0.136 0.000 2.472 255 Q HA 0.076 4.416 4.340 -0.000 0.000 0.208 255 Q C 0.838 176.958 176.000 0.200 0.000 0.958 255 Q CA 0.433 56.341 55.803 0.174 0.000 0.932 255 Q CB -0.137 28.667 28.738 0.111 0.000 1.007 255 Q HN 0.303 nan 8.270 nan 0.000 0.508 256 N N -0.434 118.411 118.700 0.243 0.000 2.244 256 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 256 N C -0.367 175.264 175.510 0.202 0.000 1.016 256 N CA 0.716 53.889 53.050 0.205 0.000 0.866 256 N CB 0.089 38.700 38.487 0.207 0.000 0.980 256 N HN 0.162 nan 8.380 nan 0.000 0.430 257 Y N -0.113 120.282 120.300 0.157 0.000 2.310 257 Y HA 0.344 4.894 4.550 -0.000 0.000 0.326 257 Y C 0.216 176.380 175.900 0.440 0.000 1.151 257 Y CA -1.085 57.177 58.100 0.269 0.000 1.195 257 Y CB 1.244 39.787 38.460 0.139 0.000 1.210 257 Y HN -0.158 nan 8.280 nan 0.000 0.483 258 T N -0.393 114.484 114.554 0.537 0.000 2.985 258 T HA 0.298 4.648 4.350 -0.000 0.000 0.315 258 T C -0.512 174.190 174.700 0.004 0.000 1.001 258 T CA -0.792 61.467 62.100 0.265 0.000 1.016 258 T CB 0.043 68.984 68.868 0.120 0.000 0.993 258 T HN 0.798 nan 8.240 nan 0.000 0.454 259 c N 4.007 122.286 118.600 -0.535 0.000 2.676 259 c HA 0.564 5.134 4.570 -0.000 0.000 0.416 259 c C 0.291 174.115 174.090 -0.444 0.000 1.299 259 c CA -0.258 55.501 56.329 -0.950 0.000 2.048 259 c CB -0.552 41.162 42.510 -1.326 0.000 2.713 259 c HN 0.940 nan 8.230 nan 0.000 0.624 260 R N 4.062 124.325 120.500 -0.395 0.000 2.574 260 R HA 0.591 4.930 4.340 -0.000 0.000 0.288 260 R C -1.577 174.452 176.300 -0.452 0.000 1.004 260 R CA -0.633 55.240 56.100 -0.379 0.000 0.895 260 R CB 1.808 31.919 30.300 -0.314 0.000 1.191 260 R HN 0.579 nan 8.270 nan 0.000 0.444 261 V N 3.465 123.077 119.914 -0.502 0.000 2.398 261 V HA 0.402 4.522 4.120 -0.000 0.000 0.286 261 V C -0.959 174.833 176.094 -0.503 0.000 1.026 261 V CA -0.807 61.264 62.300 -0.382 0.000 0.868 261 V CB 1.024 32.692 31.823 -0.259 0.000 0.982 261 V HN 0.601 nan 8.190 nan 0.000 0.443 262 Y N 3.838 124.083 120.300 -0.091 0.000 2.328 262 Y HA 0.667 5.217 4.550 -0.000 0.000 0.333 262 Y C 0.113 175.996 175.900 -0.029 0.000 0.958 262 Y CA -0.334 57.732 58.100 -0.058 0.000 1.167 262 Y CB 1.158 39.576 38.460 -0.070 0.000 1.151 262 Y HN 0.681 nan 8.280 nan 0.000 0.470 263 H N 2.745 121.816 119.070 0.003 0.000 3.079 263 H HA 0.114 4.670 4.556 -0.000 0.000 0.356 263 H C 0.264 175.594 175.328 0.002 0.000 1.221 263 H CA -0.476 55.551 56.048 -0.036 0.000 1.185 263 H CB 2.119 31.820 29.762 -0.102 0.000 1.882 263 H HN 0.897 nan 8.280 nan 0.000 0.543 264 E N 1.833 121.898 120.200 -0.225 0.000 2.204 264 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 264 E C 1.299 177.956 176.600 0.095 0.000 0.989 264 E CA 1.116 57.476 56.400 -0.066 0.000 0.824 264 E CB -0.044 29.569 29.700 -0.147 0.000 0.756 264 E HN 0.667 nan 8.360 nan 0.000 0.477 265 G N 1.202 110.192 108.800 0.316 0.000 2.511 265 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.217 265 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.217 265 G C 0.657 175.652 174.900 0.157 0.000 1.133 265 G CA -0.165 45.090 45.100 0.259 0.000 0.792 265 G HN 0.066 nan 8.290 nan 0.000 0.539 266 L N 1.841 123.154 121.223 0.150 0.000 2.490 266 L HA 0.192 4.532 4.340 -0.000 0.000 0.274 266 L C -0.427 176.472 176.870 0.050 0.000 1.201 266 L CA -1.946 52.935 54.840 0.069 0.000 0.869 266 L CB 1.131 43.214 42.059 0.038 0.000 1.123 266 L HN 0.015 nan 8.230 nan 0.000 0.484 267 P HA -0.099 nan 4.420 nan 0.000 0.218 267 P C -0.405 176.905 177.300 0.018 0.000 1.149 267 P CA 0.973 64.087 63.100 0.024 0.000 0.817 267 P CB 0.404 32.114 31.700 0.017 0.000 0.785 268 E N -1.492 118.712 120.200 0.006 0.000 2.412 268 E HA 0.499 4.849 4.350 -0.000 0.000 0.279 268 E C -3.197 173.379 176.600 -0.040 0.000 0.984 268 E CA -2.861 53.537 56.400 -0.002 0.000 0.788 268 E CB 0.445 30.142 29.700 -0.004 0.000 1.277 268 E HN -0.248 nan 8.360 nan 0.000 0.455 269 P HA 0.015 nan 4.420 nan 0.000 0.261 269 P C -0.568 176.603 177.300 -0.215 0.000 1.183 269 P CA 0.197 63.158 63.100 -0.232 0.000 0.761 269 P CB 0.297 31.764 31.700 -0.389 0.000 0.785 270 L N 2.891 123.980 121.223 -0.223 0.000 2.426 270 L HA 0.218 4.558 4.340 -0.000 0.000 0.271 270 L C 0.849 177.603 176.870 -0.193 0.000 1.169 270 L CA 0.465 55.206 54.840 -0.165 0.000 0.836 270 L CB 0.153 42.131 42.059 -0.136 0.000 1.112 270 L HN 0.316 nan 8.230 nan 0.000 0.465 271 T N 4.573 119.051 114.554 -0.126 0.000 2.807 271 T HA 0.715 5.065 4.350 -0.000 0.000 0.279 271 T C -0.447 174.212 174.700 -0.070 0.000 0.993 271 T CA -0.423 61.612 62.100 -0.108 0.000 0.970 271 T CB 1.343 70.170 68.868 -0.067 0.000 0.950 271 T HN 0.326 nan 8.240 nan 0.000 0.441 272 L N 3.321 124.501 121.223 -0.072 0.000 2.506 272 L HA 0.722 5.061 4.340 -0.000 0.000 0.257 272 L C -0.713 176.180 176.870 0.038 0.000 0.964 272 L CA -0.951 53.872 54.840 -0.028 0.000 0.836 272 L CB 2.211 44.234 42.059 -0.059 0.000 1.384 272 L HN 0.638 nan 8.230 nan 0.000 0.410 273 R N 0.447 121.018 120.500 0.119 0.000 2.929 273 R HA 0.345 4.684 4.340 -0.000 0.000 0.259 273 R C -1.181 175.280 176.300 0.269 0.000 1.141 273 R CA -0.801 55.453 56.100 0.258 0.000 0.991 273 R CB 0.853 31.317 30.300 0.274 0.000 1.287 273 R HN 0.562 nan 8.270 nan 0.000 0.450 274 W N 0.000 121.400 121.300 0.167 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 274 W CA 0.000 57.404 57.345 0.099 0.000 1.226 274 W CB 0.000 29.493 29.460 0.055 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535