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 1oxg_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGVPAIQPVL SGLXXIVNGE EAVPGSWPWQ VSLQDKTGFH FcGGSLINEN DATA SEQUENCE WVVTAAHcGV TTSDVVVAGE FDQGSSSEKI QKLKIAKVFK NSKYNSLTIN DATA SEQUENCE NDITLLKLST AASFSQTVSA VcLPSASDDF AAGTTcVTTG WGLTRYXXAN DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE cKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.128 174.090 0.063 0.000 1.270 1 c CA 0.000 56.376 56.329 0.079 0.000 1.963 1 c CB 0.000 42.530 42.510 0.034 0.000 2.134 2 G N 0.615 109.412 108.800 -0.006 0.000 2.187 2 G HA2 -0.048 3.910 3.960 -0.002 0.000 0.261 2 G HA3 -0.048 3.910 3.960 -0.002 0.000 0.261 2 G C -0.197 174.947 174.900 0.408 0.000 1.000 2 G CA 0.531 45.642 45.100 0.019 0.000 0.718 2 G HN 2.058 nan 8.290 nan 0.000 0.519 3 V N 0.951 121.121 119.914 0.427 0.000 2.439 3 V HA 0.348 4.467 4.120 -0.002 0.000 0.277 3 V C -1.960 174.305 176.094 0.285 0.000 1.008 3 V CA -1.530 60.985 62.300 0.358 0.000 0.846 3 V CB 1.859 33.793 31.823 0.185 0.000 1.031 3 V HN 0.111 nan 8.190 nan 0.000 0.441 4 P HA 0.190 nan 4.420 nan 0.000 0.267 4 P C 0.926 178.213 177.300 -0.021 0.000 1.205 4 P CA 0.162 63.254 63.100 -0.014 0.000 0.765 4 P CB 1.323 32.879 31.700 -0.240 0.000 0.828 5 A N 4.472 127.267 122.820 -0.042 0.000 1.972 5 A HA -0.080 4.239 4.320 -0.002 0.000 0.219 5 A C 0.998 178.542 177.584 -0.067 0.000 1.169 5 A CA 1.099 53.116 52.037 -0.034 0.000 0.635 5 A CB -0.680 18.301 19.000 -0.032 0.000 0.810 5 A HN 0.566 nan 8.150 nan 0.000 0.446 6 I N 1.047 121.543 120.570 -0.123 0.000 2.306 6 I HA 0.105 4.274 4.170 -0.002 0.000 0.288 6 I C -0.363 175.625 176.117 -0.214 0.000 1.036 6 I CA -0.349 60.861 61.300 -0.151 0.000 1.221 6 I CB 1.187 39.082 38.000 -0.175 0.000 1.385 6 I HN 0.289 nan 8.210 nan 0.000 0.472 7 Q N 7.845 127.551 119.800 -0.155 0.000 2.286 7 Q HA 0.116 4.455 4.340 -0.002 0.000 0.290 7 Q C -2.034 173.807 176.000 -0.265 0.000 1.049 7 Q CA -1.388 54.319 55.803 -0.159 0.000 0.923 7 Q CB 0.252 28.950 28.738 -0.067 0.000 1.183 7 Q HN 0.354 nan 8.270 nan 0.000 0.383 8 P HA 0.052 nan 4.420 nan 0.000 0.274 8 P C -0.774 176.413 177.300 -0.188 0.000 1.231 8 P CA -0.157 62.638 63.100 -0.508 0.000 0.790 8 P CB 0.811 31.895 31.700 -1.027 0.000 0.951 9 V N 4.509 124.346 119.914 -0.128 0.000 2.311 9 V HA 0.096 4.214 4.120 -0.002 0.000 0.275 9 V C 1.766 177.876 176.094 0.025 0.000 1.022 9 V CA -0.265 62.015 62.300 -0.034 0.000 0.830 9 V CB 0.789 32.588 31.823 -0.040 0.000 1.012 9 V HN 0.511 nan 8.190 nan 0.000 0.452 10 L N 3.219 124.493 121.223 0.085 0.000 2.275 10 L HA -0.100 4.239 4.340 -0.002 0.000 0.215 10 L C 2.565 179.491 176.870 0.093 0.000 1.119 10 L CA 1.611 56.532 54.840 0.136 0.000 0.790 10 L CB -0.292 41.887 42.059 0.199 0.000 0.919 10 L HN 0.884 nan 8.230 nan 0.000 0.443 11 S N -0.589 115.147 115.700 0.060 0.000 2.442 11 S HA 0.064 4.532 4.470 -0.002 0.000 0.236 11 S C 1.191 175.810 174.600 0.031 0.000 1.007 11 S CA 0.484 58.709 58.200 0.041 0.000 0.965 11 S CB -0.311 62.905 63.200 0.027 0.000 0.773 11 S HN 0.599 nan 8.310 nan 0.000 0.504 12 G N 0.390 109.208 108.800 0.030 0.000 2.610 12 G HA2 0.078 4.036 3.960 -0.002 0.000 0.304 12 G HA3 0.078 4.036 3.960 -0.002 0.000 0.304 12 G C -1.077 173.822 174.900 -0.001 0.000 1.309 12 G CA -0.315 44.795 45.100 0.017 0.000 0.906 12 G HN 0.501 nan 8.290 nan 0.000 0.521 17 V N 5.160 125.087 119.914 0.022 0.000 2.439 17 V HA 0.386 4.505 4.120 -0.002 0.000 0.282 17 V C 0.734 176.838 176.094 0.016 0.000 1.039 17 V CA -0.238 62.081 62.300 0.031 0.000 0.913 17 V CB 1.236 33.091 31.823 0.052 0.000 0.983 17 V HN 0.991 nan 8.190 nan 0.000 0.460 18 N N 2.105 120.813 118.700 0.014 0.000 2.747 18 N HA -0.153 4.585 4.740 -0.002 0.000 0.249 18 N C 0.524 176.032 175.510 -0.004 0.000 1.107 18 N CA 0.356 53.410 53.050 0.007 0.000 0.707 18 N CB -0.434 38.060 38.487 0.012 0.000 1.054 18 N HN 0.917 nan 8.380 nan 0.000 0.555 19 G N -0.165 108.627 108.800 -0.014 0.000 2.671 19 G HA2 0.652 4.610 3.960 -0.002 0.000 0.275 19 G HA3 0.652 4.610 3.960 -0.002 0.000 0.275 19 G C -0.394 174.490 174.900 -0.027 0.000 1.368 19 G CA -0.106 44.977 45.100 -0.028 0.000 1.044 19 G HN 0.171 nan 8.290 nan 0.000 0.543 20 E N -1.128 119.051 120.200 -0.035 0.000 2.416 20 E HA 0.350 4.699 4.350 -0.002 0.000 0.273 20 E C -0.918 175.656 176.600 -0.044 0.000 0.935 20 E CA -0.663 55.720 56.400 -0.029 0.000 0.784 20 E CB 2.281 31.974 29.700 -0.013 0.000 1.301 20 E HN 0.444 nan 8.360 nan 0.000 0.454 21 E N 0.603 120.777 120.200 -0.043 0.000 2.373 21 E HA 0.388 4.736 4.350 -0.002 0.000 0.267 21 E C -0.765 175.809 176.600 -0.042 0.000 1.032 21 E CA -0.305 56.060 56.400 -0.059 0.000 0.889 21 E CB 0.938 30.606 29.700 -0.053 0.000 0.984 21 E HN 0.479 nan 8.360 nan 0.000 0.425 22 A N 2.804 125.596 122.820 -0.046 0.000 2.304 22 A HA 0.263 4.582 4.320 -0.002 0.000 0.271 22 A C -0.149 177.380 177.584 -0.090 0.000 1.091 22 A CA -0.632 51.400 52.037 -0.009 0.000 0.812 22 A CB 0.739 19.797 19.000 0.098 0.000 1.056 22 A HN 0.453 nan 8.150 nan 0.000 0.489 23 V N 2.798 122.624 119.914 -0.147 0.000 2.599 23 V HA 0.107 4.226 4.120 -0.002 0.000 0.300 23 V C -1.963 174.021 176.094 -0.184 0.000 1.034 23 V CA -0.595 61.609 62.300 -0.159 0.000 1.115 23 V CB 0.542 32.249 31.823 -0.195 0.000 0.934 23 V HN 0.742 nan 8.190 nan 0.000 0.485 24 P HA 0.144 nan 4.420 nan 0.000 0.262 24 P C 0.913 178.123 177.300 -0.150 0.000 1.182 24 P CA 1.392 64.424 63.100 -0.115 0.000 0.761 24 P CB 0.428 32.082 31.700 -0.076 0.000 0.795 25 G N 2.672 111.382 108.800 -0.149 0.000 2.189 25 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.267 25 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.267 25 G C 1.070 175.782 174.900 -0.313 0.000 0.975 25 G CA 0.646 45.639 45.100 -0.178 0.000 0.644 25 G HN 0.624 nan 8.290 nan 0.000 0.537 26 S N -1.818 113.607 115.700 -0.459 0.000 2.562 26 S HA 0.229 4.697 4.470 -0.002 0.000 0.221 26 S C 0.564 174.433 174.600 -1.218 0.000 0.975 26 S CA 0.423 58.164 58.200 -0.764 0.000 0.918 26 S CB -0.186 62.522 63.200 -0.819 0.000 0.772 26 S HN 0.631 nan 8.310 nan 0.000 0.531 27 W N 1.310 122.238 121.300 -0.620 0.000 2.291 27 W HA 0.449 5.107 4.660 -0.002 0.000 0.288 27 W C -2.445 173.479 176.519 -0.992 0.000 0.976 27 W CA -2.188 54.520 57.345 -1.062 0.000 1.744 27 W CB 1.329 30.316 29.460 -0.788 0.000 1.815 27 W HN 0.062 nan 8.180 nan 0.000 0.396 28 P HA -0.214 nan 4.420 nan 0.000 0.216 28 P C 1.187 178.399 177.300 -0.147 0.000 1.150 28 P CA 2.075 64.951 63.100 -0.374 0.000 0.843 28 P CB 0.005 31.542 31.700 -0.271 0.000 0.787 29 W N -0.844 120.474 121.300 0.030 0.000 2.863 29 W HA 0.247 4.905 4.660 -0.004 0.000 0.258 29 W C 0.648 177.219 176.519 0.087 0.000 1.298 29 W CA -0.319 57.050 57.345 0.039 0.000 1.451 29 W CB -1.682 27.807 29.460 0.048 0.000 1.107 29 W HN -0.132 nan 8.180 nan 0.000 0.641 30 Q N 2.991 122.841 119.800 0.085 0.000 2.271 30 Q HA 0.285 4.624 4.340 -0.002 0.000 0.273 30 Q C -0.228 175.943 176.000 0.286 0.000 1.051 30 Q CA -0.025 55.875 55.803 0.162 0.000 0.901 30 Q CB 0.837 29.544 28.738 -0.051 0.000 1.174 30 Q HN 0.248 nan 8.270 nan 0.000 0.385 31 V N 0.893 121.003 119.914 0.326 0.000 2.960 31 V HA 0.787 4.906 4.120 -0.002 0.000 0.315 31 V C -0.588 175.686 176.094 0.300 0.000 1.087 31 V CA -0.867 61.609 62.300 0.293 0.000 0.982 31 V CB 2.046 33.959 31.823 0.150 0.000 1.039 31 V HN 0.689 nan 8.190 nan 0.000 0.437 32 S N 2.438 118.149 115.700 0.019 0.000 2.437 32 S HA 0.709 5.177 4.470 -0.002 0.000 0.305 32 S C -0.862 173.581 174.600 -0.262 0.000 1.109 32 S CA -0.540 57.566 58.200 -0.156 0.000 1.099 32 S CB 0.593 63.407 63.200 -0.642 0.000 1.004 32 S HN 0.656 nan 8.310 nan 0.000 0.475 33 L N 5.240 126.226 121.223 -0.395 0.000 2.265 33 L HA 0.523 4.861 4.340 -0.002 0.000 0.288 33 L C 0.283 176.788 176.870 -0.608 0.000 1.058 33 L CA 0.436 54.958 54.840 -0.530 0.000 0.809 33 L CB 1.009 42.606 42.059 -0.769 0.000 1.179 33 L HN 0.737 nan 8.230 nan 0.000 0.429 34 Q N 1.257 120.927 119.800 -0.217 0.000 2.413 34 Q HA 0.430 4.768 4.340 -0.002 0.000 0.276 34 Q C -0.903 175.240 176.000 0.239 0.000 1.099 34 Q CA -1.090 54.723 55.803 0.016 0.000 0.814 34 Q CB 2.672 31.343 28.738 -0.112 0.000 1.379 34 Q HN 0.647 nan 8.270 nan 0.000 0.436 35 D N 0.659 121.233 120.400 0.290 0.000 2.433 35 D HA -0.022 4.617 4.640 -0.002 0.000 0.255 35 D C 0.916 177.269 176.300 0.088 0.000 1.226 35 D CA -0.440 53.651 54.000 0.153 0.000 1.015 35 D CB 0.664 41.506 40.800 0.070 0.000 1.091 35 D HN 0.574 nan 8.370 nan 0.000 0.527 36 K N -0.680 119.747 120.400 0.044 0.000 2.103 36 K HA -0.208 4.110 4.320 -0.002 0.000 0.207 36 K C 1.512 178.131 176.600 0.032 0.000 1.048 36 K CA 2.007 58.308 56.287 0.024 0.000 0.930 36 K CB -1.292 31.212 32.500 0.007 0.000 0.716 36 K HN 0.595 nan 8.250 nan 0.000 0.444 37 T N -2.845 111.737 114.554 0.046 0.000 3.098 37 T HA 0.116 4.464 4.350 -0.002 0.000 0.266 37 T C 1.421 176.169 174.700 0.081 0.000 1.145 37 T CA 0.951 63.081 62.100 0.051 0.000 1.092 37 T CB -0.402 68.491 68.868 0.043 0.000 0.908 37 T HN 0.592 nan 8.240 nan 0.000 0.526 38 G N 0.693 109.549 108.800 0.094 0.000 2.144 38 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.218 38 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.218 38 G C -0.173 174.819 174.900 0.153 0.000 0.988 38 G CA -0.156 44.992 45.100 0.080 0.000 0.659 38 G HN 0.709 nan 8.290 nan 0.000 0.522 39 F N 2.710 122.695 119.950 0.058 0.000 2.444 39 F HA 0.591 5.117 4.527 -0.002 0.000 0.360 39 F C 0.921 176.822 175.800 0.169 0.000 1.106 39 F CA -0.910 57.153 58.000 0.104 0.000 1.170 39 F CB 0.384 39.430 39.000 0.077 0.000 1.113 39 F HN 0.320 nan 8.300 nan 0.000 0.521 40 H N 6.973 125.767 119.070 -0.461 0.000 2.899 40 H HA 0.138 4.693 4.556 -0.003 0.000 0.303 40 H C 0.021 174.932 175.328 -0.695 0.000 1.042 40 H CA 0.127 55.897 56.048 -0.463 0.000 1.479 40 H CB 0.440 29.995 29.762 -0.345 0.000 1.493 40 H HN 0.642 nan 8.280 nan 0.000 0.534 41 F N 1.334 120.682 119.950 -1.003 0.000 2.789 41 F HA 0.442 4.968 4.527 -0.002 0.000 0.320 41 F C -0.386 175.112 175.800 -0.504 0.000 1.079 41 F CA -0.744 56.854 58.000 -0.669 0.000 1.205 41 F CB -0.067 38.773 39.000 -0.267 0.000 1.046 41 F HN 0.466 nan 8.300 nan 0.000 0.586 42 c N 0.149 118.072 118.600 -1.129 0.000 3.295 42 c HA 0.800 5.369 4.570 -0.002 0.000 0.341 42 c C 0.439 174.224 174.090 -0.507 0.000 1.418 42 c CA -0.477 55.469 56.329 -0.639 0.000 1.240 42 c CB 1.261 43.430 42.510 -0.568 0.000 1.562 42 c HN 0.685 nan 8.230 nan 0.000 0.457 43 G N -0.493 108.231 108.800 -0.127 0.000 2.735 43 G HA2 0.865 4.823 3.960 -0.002 0.000 0.301 43 G HA3 0.865 4.823 3.960 -0.002 0.000 0.301 43 G C -0.570 174.338 174.900 0.013 0.000 1.279 43 G CA 0.093 45.246 45.100 0.089 0.000 1.019 43 G HN 1.434 nan 8.290 nan 0.000 0.497 44 G N -1.571 107.288 108.800 0.097 0.000 2.559 44 G HA2 0.548 4.507 3.960 -0.002 0.000 0.291 44 G HA3 0.548 4.507 3.960 -0.002 0.000 0.291 44 G C -1.396 173.603 174.900 0.164 0.000 1.424 44 G CA -0.317 44.837 45.100 0.090 0.000 0.786 44 G HN 0.924 nan 8.290 nan 0.000 0.485 45 S N -0.319 115.484 115.700 0.170 0.000 2.594 45 S HA 0.520 4.989 4.470 -0.002 0.000 0.296 45 S C -0.239 174.493 174.600 0.221 0.000 1.124 45 S CA -0.522 57.818 58.200 0.232 0.000 1.011 45 S CB 1.477 64.779 63.200 0.170 0.000 1.016 45 S HN 0.566 nan 8.310 nan 0.000 0.485 46 L N 3.760 125.151 121.223 0.280 0.000 2.455 46 L HA 0.273 4.611 4.340 -0.002 0.000 0.272 46 L C 1.294 178.317 176.870 0.254 0.000 1.174 46 L CA 0.042 55.058 54.840 0.293 0.000 0.869 46 L CB 0.279 42.546 42.059 0.348 0.000 1.130 46 L HN 0.781 nan 8.230 nan 0.000 0.474 47 I N -0.566 120.148 120.570 0.240 0.000 4.070 47 I HA 0.280 4.448 4.170 -0.002 0.000 0.328 47 I C 0.056 176.294 176.117 0.202 0.000 1.298 47 I CA -0.192 61.203 61.300 0.158 0.000 1.173 47 I CB 0.219 38.264 38.000 0.074 0.000 1.051 47 I HN 0.740 nan 8.210 nan 0.000 0.409 48 N N -0.430 118.454 118.700 0.306 0.000 3.261 48 N HA 0.118 4.856 4.740 -0.002 0.000 0.248 48 N C -0.383 175.278 175.510 0.252 0.000 1.498 48 N CA -0.755 52.467 53.050 0.287 0.000 0.884 48 N CB 0.497 39.084 38.487 0.168 0.000 1.428 48 N HN -0.038 nan 8.380 nan 0.000 0.517 49 E N -0.946 119.179 120.200 -0.124 0.000 2.409 49 E HA 0.012 4.361 4.350 -0.002 0.000 0.198 49 E C 0.028 176.590 176.600 -0.063 0.000 1.024 49 E CA 0.724 56.918 56.400 -0.343 0.000 0.861 49 E CB -0.223 29.085 29.700 -0.653 0.000 0.788 49 E HN 0.388 nan 8.360 nan 0.000 0.521 50 N N -0.987 117.747 118.700 0.057 0.000 2.181 50 N HA 0.052 4.790 4.740 -0.002 0.000 0.207 50 N C -0.684 174.739 175.510 -0.145 0.000 1.182 50 N CA 0.203 53.225 53.050 -0.047 0.000 0.893 50 N CB 0.634 39.082 38.487 -0.065 0.000 1.032 50 N HN 0.041 nan 8.380 nan 0.000 0.513 51 W N 0.556 121.882 121.300 0.045 0.000 2.936 51 W HA 0.570 5.228 4.660 -0.002 0.000 0.338 51 W C -0.629 175.944 176.519 0.090 0.000 1.121 51 W CA -0.584 56.795 57.345 0.057 0.000 1.209 51 W CB 1.392 30.863 29.460 0.020 0.000 1.420 51 W HN -0.440 nan 8.180 nan 0.000 0.516 52 V N 3.109 123.236 119.914 0.355 0.000 2.656 52 V HA 0.543 4.662 4.120 -0.002 0.000 0.307 52 V C -0.959 175.285 176.094 0.250 0.000 1.051 52 V CA -1.160 61.291 62.300 0.252 0.000 0.893 52 V CB 1.874 33.798 31.823 0.168 0.000 0.999 52 V HN 0.330 nan 8.190 nan 0.000 0.426 53 V N 4.499 124.530 119.914 0.195 0.000 2.435 53 V HA 0.829 4.948 4.120 -0.002 0.000 0.290 53 V C -0.005 176.163 176.094 0.123 0.000 1.030 53 V CA 0.434 62.839 62.300 0.175 0.000 0.881 53 V CB 1.969 33.879 31.823 0.144 0.000 0.983 53 V HN 1.088 nan 8.190 nan 0.000 0.445 54 T N 4.427 119.044 114.554 0.105 0.000 2.681 54 T HA 0.756 5.105 4.350 -0.002 0.000 0.296 54 T C -0.637 174.061 174.700 -0.002 0.000 1.157 54 T CA 0.108 62.228 62.100 0.033 0.000 1.025 54 T CB 1.663 70.525 68.868 -0.011 0.000 1.441 54 T HN 1.174 nan 8.240 nan 0.000 0.504 55 A N 0.692 123.461 122.820 -0.085 0.000 2.354 55 A HA 0.699 5.018 4.320 -0.002 0.000 0.269 55 A C 1.518 178.954 177.584 -0.246 0.000 1.109 55 A CA 0.269 52.220 52.037 -0.142 0.000 0.800 55 A CB 0.154 19.041 19.000 -0.187 0.000 1.045 55 A HN 1.190 nan 8.150 nan 0.000 0.489 56 A N 1.368 124.000 122.820 -0.314 0.000 1.933 56 A HA -0.175 4.143 4.320 -0.002 0.000 0.218 56 A C 1.823 179.074 177.584 -0.555 0.000 1.175 56 A CA 1.826 53.548 52.037 -0.526 0.000 0.628 56 A CB -1.054 17.376 19.000 -0.951 0.000 0.814 56 A HN 1.115 nan 8.150 nan 0.000 0.444 57 H N -1.618 117.164 119.070 -0.480 0.000 2.518 57 H HA -0.090 4.465 4.556 -0.003 0.000 0.289 57 H C 1.737 177.054 175.328 -0.018 0.000 1.051 57 H CA 1.363 57.322 56.048 -0.148 0.000 1.280 57 H CB -0.852 28.951 29.762 0.069 0.000 1.380 57 H HN 0.412 nan 8.280 nan 0.000 0.566 58 c N 1.088 119.444 118.600 -0.407 0.000 2.437 58 c HA 0.102 4.671 4.570 -0.002 0.000 0.283 58 c C 2.061 176.207 174.090 0.094 0.000 1.424 58 c CA 0.972 57.214 56.329 -0.146 0.000 1.782 58 c CB -1.284 41.111 42.510 -0.191 0.000 1.833 58 c HN 0.933 nan 8.230 nan 0.000 0.532 59 G N 0.714 109.527 108.800 0.021 0.000 2.249 59 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.273 59 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.273 59 G C 0.095 175.033 174.900 0.064 0.000 1.036 59 G CA 0.358 45.478 45.100 0.033 0.000 0.824 59 G HN 0.434 nan 8.290 nan 0.000 0.504 60 V N 0.894 120.878 119.914 0.116 0.000 2.763 60 V HA 0.530 4.648 4.120 -0.002 0.000 0.306 60 V C 1.159 177.293 176.094 0.066 0.000 1.059 60 V CA 0.894 63.290 62.300 0.160 0.000 1.138 60 V CB 1.002 32.902 31.823 0.128 0.000 0.940 60 V HN 0.950 nan 8.190 nan 0.000 0.489 61 T N -0.716 113.871 114.554 0.056 0.000 2.864 61 T HA 0.320 4.669 4.350 -0.002 0.000 0.289 61 T C 0.897 175.601 174.700 0.007 0.000 1.082 61 T CA 0.071 62.177 62.100 0.009 0.000 1.009 61 T CB 1.479 70.339 68.868 -0.012 0.000 1.234 61 T HN 0.755 nan 8.240 nan 0.000 0.526 62 T N -1.338 113.205 114.554 -0.019 0.000 3.155 62 T HA -0.030 4.319 4.350 -0.002 0.000 0.264 62 T C 1.681 176.372 174.700 -0.015 0.000 1.160 62 T CA 0.929 63.014 62.100 -0.025 0.000 1.075 62 T CB -0.884 67.959 68.868 -0.041 0.000 0.921 62 T HN 0.765 nan 8.240 nan 0.000 0.533 63 S N -0.080 115.615 115.700 -0.008 0.000 2.548 63 S HA 0.136 4.605 4.470 -0.002 0.000 0.215 63 S C 0.269 174.876 174.600 0.011 0.000 0.976 63 S CA -0.601 57.594 58.200 -0.008 0.000 0.908 63 S CB 0.005 63.194 63.200 -0.019 0.000 0.781 63 S HN 0.474 nan 8.310 nan 0.000 0.519 64 D N 1.153 121.575 120.400 0.037 0.000 2.340 64 D HA 0.520 5.159 4.640 -0.002 0.000 0.251 64 D C -0.697 175.626 176.300 0.038 0.000 1.080 64 D CA -0.314 53.738 54.000 0.086 0.000 0.971 64 D CB 2.012 42.935 40.800 0.204 0.000 1.137 64 D HN 0.105 nan 8.370 nan 0.000 0.475 65 V N 0.473 120.401 119.914 0.022 0.000 2.962 65 V HA 0.370 4.489 4.120 -0.002 0.000 0.313 65 V C -1.019 175.033 176.094 -0.069 0.000 1.099 65 V CA -0.584 61.700 62.300 -0.028 0.000 0.971 65 V CB 2.249 34.047 31.823 -0.042 0.000 1.028 65 V HN 0.259 nan 8.190 nan 0.000 0.430 66 V N 5.989 125.862 119.914 -0.069 0.000 2.394 66 V HA 0.486 4.605 4.120 -0.002 0.000 0.282 66 V C -0.318 175.714 176.094 -0.104 0.000 1.031 66 V CA -0.406 61.846 62.300 -0.081 0.000 0.881 66 V CB 1.691 33.500 31.823 -0.024 0.000 0.982 66 V HN 0.650 nan 8.190 nan 0.000 0.451 67 V N 4.758 124.566 119.914 -0.176 0.000 2.357 67 V HA 0.785 4.904 4.120 -0.002 0.000 0.284 67 V C 0.384 176.418 176.094 -0.101 0.000 1.018 67 V CA -0.395 61.770 62.300 -0.224 0.000 0.841 67 V CB 1.326 32.823 31.823 -0.543 0.000 0.991 67 V HN 0.973 nan 8.190 nan 0.000 0.437 68 A N 3.681 126.500 122.820 -0.002 0.000 2.330 68 A HA 1.054 5.372 4.320 -0.002 0.000 0.329 68 A C 0.512 178.163 177.584 0.112 0.000 1.135 68 A CA 0.137 52.228 52.037 0.090 0.000 0.817 68 A CB 1.510 20.578 19.000 0.113 0.000 1.269 68 A HN 1.960 nan 8.150 nan 0.000 0.469 69 G N -0.070 108.813 108.800 0.138 0.000 2.378 69 G HA2 -0.040 3.918 3.960 -0.002 0.000 0.198 69 G HA3 -0.040 3.918 3.960 -0.002 0.000 0.198 69 G C -0.398 174.604 174.900 0.171 0.000 1.223 69 G CA -0.089 45.087 45.100 0.126 0.000 1.088 69 G HN 0.792 nan 8.290 nan 0.000 0.530 70 E N 0.378 120.665 120.200 0.145 0.000 2.325 70 E HA 0.354 4.702 4.350 -0.002 0.000 0.295 70 E C -0.158 176.558 176.600 0.193 0.000 1.461 70 E CA -0.415 56.065 56.400 0.134 0.000 1.698 70 E CB 0.023 29.756 29.700 0.054 0.000 1.496 70 E HN 0.401 nan 8.360 nan 0.000 0.474 71 F N 2.080 122.125 119.950 0.158 0.000 2.472 71 F HA 0.015 4.540 4.527 -0.003 0.000 0.364 71 F C 0.766 176.713 175.800 0.244 0.000 1.090 71 F CA -0.528 57.541 58.000 0.115 0.000 1.188 71 F CB 0.452 39.436 39.000 -0.027 0.000 1.105 71 F HN 0.131 nan 8.300 nan 0.000 0.536 72 D N 5.007 125.029 120.400 -0.631 0.000 2.810 72 D HA -0.278 4.361 4.640 -0.002 0.000 0.224 72 D C -0.234 176.028 176.300 -0.064 0.000 1.222 72 D CA 1.637 55.329 54.000 -0.514 0.000 0.698 72 D CB -0.485 39.590 40.800 -1.209 0.000 0.961 72 D HN 0.883 nan 8.370 nan 0.000 0.403 73 Q N 0.411 120.189 119.800 -0.036 0.000 2.013 73 Q HA 0.476 4.815 4.340 -0.002 0.000 0.233 73 Q C 1.028 177.000 176.000 -0.046 0.000 0.834 73 Q CA -0.193 55.596 55.803 -0.024 0.000 1.040 73 Q CB 0.509 29.244 28.738 -0.005 0.000 1.248 73 Q HN 0.374 nan 8.270 nan 0.000 0.425 74 G N 0.092 108.866 108.800 -0.044 0.000 2.813 74 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.194 74 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.194 74 G C 0.724 175.603 174.900 -0.036 0.000 1.010 74 G CA 0.314 45.388 45.100 -0.044 0.000 0.771 74 G HN 0.225 nan 8.290 nan 0.000 0.485 75 S N -0.183 115.498 115.700 -0.030 0.000 2.744 75 S HA 0.577 5.045 4.470 -0.002 0.000 0.265 75 S C 0.685 175.273 174.600 -0.020 0.000 1.065 75 S CA 1.202 59.389 58.200 -0.022 0.000 1.191 75 S CB 0.957 64.147 63.200 -0.017 0.000 1.150 75 S HN 1.634 nan 8.310 nan 0.000 0.646 76 S N 1.755 117.436 115.700 -0.031 0.000 2.848 76 S HA -0.227 4.241 4.470 -0.002 0.000 0.633 76 S C 0.081 174.670 174.600 -0.018 0.000 3.136 76 S CA 0.979 59.149 58.200 -0.050 0.000 3.383 76 S CB -1.292 61.872 63.200 -0.060 0.000 0.331 76 S HN 0.944 nan 8.310 nan 0.000 1.769 77 S N 1.955 117.647 115.700 -0.014 0.000 3.758 77 S HA -0.093 4.376 4.470 -0.002 0.000 0.202 77 S C 0.256 174.880 174.600 0.041 0.000 0.376 77 S CA 1.283 59.508 58.200 0.041 0.000 1.497 77 S CB -0.920 62.301 63.200 0.034 0.000 1.334 77 S HN 0.508 nan 8.310 nan 0.000 0.326 78 E N 1.271 121.506 120.200 0.059 0.000 2.489 78 E HA 0.306 4.655 4.350 -0.002 0.000 0.201 78 E C -0.276 176.360 176.600 0.060 0.000 0.752 78 E CA -1.103 55.325 56.400 0.046 0.000 0.948 78 E CB 0.636 30.355 29.700 0.031 0.000 1.871 78 E HN 0.277 nan 8.360 nan 0.000 0.383 79 K N 1.570 121.999 120.400 0.048 0.000 2.405 79 K HA 0.068 4.387 4.320 -0.002 0.000 0.276 79 K C 0.017 176.661 176.600 0.073 0.000 1.099 79 K CA 0.670 56.988 56.287 0.050 0.000 1.120 79 K CB -0.712 31.810 32.500 0.037 0.000 0.877 79 K HN 0.249 nan 8.250 nan 0.000 0.472 80 I N -1.113 119.500 120.570 0.071 0.000 3.006 80 I HA 0.379 4.547 4.170 -0.002 0.000 0.306 80 I C -1.305 174.838 176.117 0.044 0.000 1.250 80 I CA -1.272 60.073 61.300 0.075 0.000 0.996 80 I CB 2.357 40.415 38.000 0.096 0.000 1.261 80 I HN 0.337 nan 8.210 nan 0.000 0.442 81 Q N 2.908 122.727 119.800 0.032 0.000 2.304 81 Q HA 0.487 4.825 4.340 -0.002 0.000 0.270 81 Q C -1.476 174.516 176.000 -0.014 0.000 1.035 81 Q CA -0.928 54.887 55.803 0.020 0.000 0.781 81 Q CB 3.086 31.851 28.738 0.045 0.000 1.261 81 Q HN 0.445 nan 8.270 nan 0.000 0.444 82 K N 3.185 123.569 120.400 -0.027 0.000 2.253 82 K HA 0.438 4.756 4.320 -0.002 0.000 0.277 82 K C -0.982 175.599 176.600 -0.033 0.000 1.053 82 K CA -0.357 55.898 56.287 -0.054 0.000 0.892 82 K CB 0.818 33.282 32.500 -0.060 0.000 1.102 82 K HN 0.466 nan 8.250 nan 0.000 0.469 83 L N 4.626 125.829 121.223 -0.033 0.000 2.325 83 L HA 0.314 4.653 4.340 -0.002 0.000 0.281 83 L C -0.133 176.718 176.870 -0.032 0.000 1.004 83 L CA -1.219 53.607 54.840 -0.023 0.000 0.823 83 L CB 1.025 43.080 42.059 -0.008 0.000 1.236 83 L HN 0.419 nan 8.230 nan 0.000 0.415 84 K N 2.972 123.352 120.400 -0.032 0.000 2.180 84 K HA 0.507 4.826 4.320 -0.002 0.000 0.251 84 K C -0.512 176.062 176.600 -0.042 0.000 1.014 84 K CA -0.024 56.243 56.287 -0.034 0.000 0.913 84 K CB 0.649 33.131 32.500 -0.031 0.000 1.008 84 K HN 0.428 nan 8.250 nan 0.000 0.490 85 I N 1.203 121.749 120.570 -0.040 0.000 2.359 85 I HA 0.259 4.428 4.170 -0.002 0.000 0.294 85 I C 0.661 176.738 176.117 -0.066 0.000 0.987 85 I CA -0.715 60.553 61.300 -0.053 0.000 1.225 85 I CB 1.889 39.870 38.000 -0.032 0.000 1.366 85 I HN 0.841 nan 8.210 nan 0.000 0.466 86 A N 6.021 128.785 122.820 -0.093 0.000 1.997 86 A HA 0.250 4.569 4.320 -0.002 0.000 0.212 86 A C 0.772 178.294 177.584 -0.104 0.000 1.178 86 A CA 0.867 52.849 52.037 -0.092 0.000 0.698 86 A CB 0.292 19.230 19.000 -0.103 0.000 0.842 86 A HN 0.694 nan 8.150 nan 0.000 0.458 87 K N -0.869 119.454 120.400 -0.128 0.000 2.562 87 K HA 0.547 4.866 4.320 -0.002 0.000 0.267 87 K C -1.974 174.501 176.600 -0.208 0.000 0.938 87 K CA -0.511 55.650 56.287 -0.210 0.000 0.840 87 K CB 2.748 35.095 32.500 -0.255 0.000 1.390 87 K HN -0.041 nan 8.250 nan 0.000 0.428 88 V N 2.779 122.513 119.914 -0.300 0.000 2.495 88 V HA 0.519 4.637 4.120 -0.002 0.000 0.298 88 V C -1.180 174.731 176.094 -0.304 0.000 1.031 88 V CA -0.707 61.510 62.300 -0.139 0.000 0.871 88 V CB 1.074 32.862 31.823 -0.058 0.000 0.988 88 V HN 0.564 nan 8.190 nan 0.000 0.432 89 F N 3.524 123.604 119.950 0.216 0.000 2.430 89 F HA 0.488 5.014 4.527 -0.002 0.000 0.362 89 F C 0.235 176.265 175.800 0.383 0.000 1.103 89 F CA -0.597 57.584 58.000 0.301 0.000 1.045 89 F CB 1.441 40.646 39.000 0.341 0.000 1.276 89 F HN 0.343 nan 8.300 nan 0.000 0.444 90 K N 2.425 123.036 120.400 0.351 0.000 2.174 90 K HA 0.189 4.507 4.320 -0.002 0.000 0.275 90 K C 0.119 176.820 176.600 0.167 0.000 1.015 90 K CA -0.603 55.802 56.287 0.196 0.000 0.933 90 K CB 0.666 33.217 32.500 0.085 0.000 1.025 90 K HN 0.463 nan 8.250 nan 0.000 0.463 91 N N 2.152 120.715 118.700 -0.230 0.000 2.452 91 N HA -0.064 4.675 4.740 -0.002 0.000 0.266 91 N C 0.458 175.841 175.510 -0.212 0.000 1.175 91 N CA 0.250 52.891 53.050 -0.682 0.000 0.945 91 N CB 1.016 38.775 38.487 -1.214 0.000 1.063 91 N HN 0.723 nan 8.380 nan 0.000 0.472 92 S N 3.449 119.112 115.700 -0.062 0.000 2.493 92 S HA -0.103 4.365 4.470 -0.002 0.000 0.243 92 S C 1.147 175.740 174.600 -0.011 0.000 0.991 92 S CA 0.924 59.137 58.200 0.021 0.000 0.957 92 S CB -0.037 63.209 63.200 0.076 0.000 0.756 92 S HN 0.623 nan 8.310 nan 0.000 0.521 93 K N 0.019 120.371 120.400 -0.079 0.000 2.444 93 K HA 0.140 4.458 4.320 -0.002 0.000 0.193 93 K C -0.017 176.568 176.600 -0.024 0.000 1.024 93 K CA -0.327 55.926 56.287 -0.058 0.000 1.077 93 K CB -0.057 32.392 32.500 -0.084 0.000 0.833 93 K HN 0.491 nan 8.250 nan 0.000 0.517 94 Y N 2.510 122.735 120.300 -0.125 0.000 2.717 94 Y HA -0.090 4.459 4.550 -0.002 0.000 0.330 94 Y C 0.010 175.878 175.900 -0.055 0.000 1.217 94 Y CA -0.287 57.761 58.100 -0.087 0.000 1.506 94 Y CB 0.159 38.577 38.460 -0.070 0.000 1.268 94 Y HN -0.046 nan 8.280 nan 0.000 0.561 95 N N 3.660 121.932 118.700 -0.712 0.000 2.558 95 N HA 0.051 4.789 4.740 -0.002 0.000 0.242 95 N C 0.309 175.225 175.510 -0.990 0.000 0.979 95 N CA 0.327 53.002 53.050 -0.625 0.000 0.931 95 N CB 1.050 39.345 38.487 -0.319 0.000 1.122 95 N HN 0.752 nan 8.380 nan 0.000 0.508 96 S N 2.646 117.829 115.700 -0.862 0.000 2.537 96 S HA -0.105 4.363 4.470 -0.002 0.000 0.240 96 S C 1.412 175.827 174.600 -0.307 0.000 0.981 96 S CA 0.404 58.260 58.200 -0.573 0.000 0.948 96 S CB 0.055 63.130 63.200 -0.208 0.000 0.759 96 S HN 0.478 nan 8.310 nan 0.000 0.531 97 L N 1.873 122.913 121.223 -0.303 0.000 2.362 97 L HA 0.238 4.577 4.340 -0.002 0.000 0.204 97 L C 2.497 179.206 176.870 -0.268 0.000 1.060 97 L CA 1.870 56.574 54.840 -0.228 0.000 0.827 97 L CB -0.626 41.324 42.059 -0.182 0.000 1.027 97 L HN 0.570 nan 8.230 nan 0.000 0.474 98 T N -3.743 110.643 114.554 -0.280 0.000 3.060 98 T HA 0.146 4.494 4.350 -0.002 0.000 0.249 98 T C 0.999 175.503 174.700 -0.327 0.000 1.079 98 T CA 0.303 62.224 62.100 -0.298 0.000 1.013 98 T CB 0.129 68.881 68.868 -0.193 0.000 0.975 98 T HN 0.114 nan 8.240 nan 0.000 0.518 99 I N -0.159 120.250 120.570 -0.268 0.000 5.684 99 I HA -0.194 3.975 4.170 -0.002 0.000 0.129 99 I C 0.066 176.241 176.117 0.097 0.000 1.816 99 I CA -0.026 61.239 61.300 -0.057 0.000 2.039 99 I CB -3.335 34.591 38.000 -0.123 0.000 3.376 99 I HN 0.404 nan 8.210 nan 0.000 0.170 100 N N 3.193 121.887 118.700 -0.010 0.000 2.508 100 N HA 0.188 4.926 4.740 -0.002 0.000 0.264 100 N C 0.773 176.352 175.510 0.115 0.000 1.216 100 N CA 0.626 53.713 53.050 0.060 0.000 0.943 100 N CB 0.314 38.803 38.487 0.002 0.000 1.113 100 N HN 0.247 nan 8.380 nan 0.000 0.447 101 N N 0.646 119.412 118.700 0.111 0.000 2.756 101 N HA -0.214 4.524 4.740 -0.002 0.000 0.248 101 N C -1.349 174.245 175.510 0.140 0.000 1.062 101 N CA 0.411 53.505 53.050 0.072 0.000 0.696 101 N CB -1.238 37.252 38.487 0.005 0.000 0.946 101 N HN 0.623 nan 8.380 nan 0.000 0.548 102 D N 1.251 121.755 120.400 0.173 0.000 2.508 102 D HA 0.436 5.074 4.640 -0.002 0.000 0.224 102 D C 0.077 176.369 176.300 -0.012 0.000 1.171 102 D CA 0.152 54.223 54.000 0.118 0.000 1.006 102 D CB -0.138 40.810 40.800 0.247 0.000 1.073 102 D HN 0.489 nan 8.370 nan 0.000 0.513 103 I N 1.127 121.627 120.570 -0.117 0.000 2.775 103 I HA 0.330 4.499 4.170 -0.002 0.000 0.295 103 I C -1.395 174.666 176.117 -0.093 0.000 1.287 103 I CA -0.271 60.986 61.300 -0.071 0.000 1.029 103 I CB 2.204 40.189 38.000 -0.025 0.000 1.282 103 I HN -0.019 nan 8.210 nan 0.000 0.426 104 T N 6.841 121.445 114.554 0.083 0.000 2.923 104 T HA 0.532 4.881 4.350 -0.002 0.000 0.311 104 T C -1.466 173.447 174.700 0.355 0.000 1.183 104 T CA -0.423 61.813 62.100 0.227 0.000 1.020 104 T CB 1.827 70.750 68.868 0.091 0.000 1.165 104 T HN 0.231 nan 8.240 nan 0.000 0.482 105 L N 2.898 124.438 121.223 0.528 0.000 2.325 105 L HA 0.676 5.015 4.340 -0.002 0.000 0.278 105 L C -1.108 176.080 176.870 0.529 0.000 1.023 105 L CA -0.869 54.279 54.840 0.514 0.000 0.811 105 L CB 1.416 43.753 42.059 0.463 0.000 1.249 105 L HN 0.449 nan 8.230 nan 0.000 0.431 106 L N 3.723 125.205 121.223 0.432 0.000 2.349 106 L HA 0.456 4.794 4.340 -0.002 0.000 0.278 106 L C -0.053 176.843 176.870 0.043 0.000 0.996 106 L CA -0.432 54.545 54.840 0.228 0.000 0.825 106 L CB 1.428 43.564 42.059 0.128 0.000 1.243 106 L HN 0.490 nan 8.230 nan 0.000 0.412 107 K N 4.303 124.560 120.400 -0.238 0.000 2.234 107 K HA 0.565 4.884 4.320 -0.002 0.000 0.277 107 K C -0.733 175.636 176.600 -0.385 0.000 1.038 107 K CA -0.547 55.264 56.287 -0.794 0.000 0.888 107 K CB 0.750 32.638 32.500 -1.022 0.000 1.091 107 K HN 0.530 nan 8.250 nan 0.000 0.467 108 L N 2.729 123.752 121.223 -0.333 0.000 2.453 108 L HA 0.103 4.441 4.340 -0.002 0.000 0.261 108 L C 1.309 178.077 176.870 -0.171 0.000 1.179 108 L CA -0.300 54.433 54.840 -0.178 0.000 0.813 108 L CB 1.347 43.339 42.059 -0.112 0.000 1.110 108 L HN 0.764 nan 8.230 nan 0.000 0.466 109 S N -0.884 114.750 115.700 -0.110 0.000 2.446 109 S HA -0.009 4.460 4.470 -0.002 0.000 0.225 109 S C 0.598 175.154 174.600 -0.074 0.000 1.016 109 S CA 0.511 58.658 58.200 -0.089 0.000 0.943 109 S CB 0.167 63.329 63.200 -0.063 0.000 0.786 109 S HN 0.712 nan 8.310 nan 0.000 0.508 110 T N 2.230 116.744 114.554 -0.067 0.000 2.840 110 T HA 0.639 4.987 4.350 -0.002 0.000 0.287 110 T C -0.268 174.401 174.700 -0.051 0.000 0.991 110 T CA -0.565 61.505 62.100 -0.050 0.000 0.964 110 T CB 1.502 70.350 68.868 -0.033 0.000 0.954 110 T HN 0.273 nan 8.240 nan 0.000 0.438 111 A N 2.819 125.605 122.820 -0.057 0.000 2.520 111 A HA 0.638 4.956 4.320 -0.002 0.000 0.235 111 A C 0.790 178.354 177.584 -0.032 0.000 1.065 111 A CA -0.288 51.710 52.037 -0.065 0.000 0.764 111 A CB -0.078 18.868 19.000 -0.090 0.000 1.002 111 A HN 1.048 nan 8.150 nan 0.000 0.502 112 A N 1.877 124.691 122.820 -0.009 0.000 2.371 112 A HA 0.540 4.858 4.320 -0.002 0.000 0.257 112 A C 0.570 178.200 177.584 0.076 0.000 1.089 112 A CA -0.166 51.923 52.037 0.087 0.000 0.794 112 A CB 0.044 19.189 19.000 0.241 0.000 1.029 112 A HN 0.959 nan 8.150 nan 0.000 0.488 113 S N 1.831 117.614 115.700 0.137 0.000 2.430 113 S HA 0.485 4.953 4.470 -0.002 0.000 0.289 113 S C -0.534 174.264 174.600 0.329 0.000 1.143 113 S CA -0.260 58.025 58.200 0.142 0.000 1.067 113 S CB -0.090 63.169 63.200 0.097 0.000 0.964 113 S HN 0.412 nan 8.310 nan 0.000 0.485 114 F N 3.002 122.982 119.950 0.049 0.000 2.418 114 F HA 0.564 5.089 4.527 -0.003 0.000 0.341 114 F C 1.314 177.141 175.800 0.046 0.000 1.120 114 F CA -0.814 57.221 58.000 0.058 0.000 1.232 114 F CB 0.879 39.920 39.000 0.068 0.000 1.175 114 F HN 0.710 nan 8.300 nan 0.000 0.569 115 S N 1.384 117.181 115.700 0.162 0.000 2.714 115 S HA 0.226 4.695 4.470 -0.002 0.000 0.280 115 S C 0.357 174.967 174.600 0.016 0.000 1.200 115 S CA -0.740 57.511 58.200 0.084 0.000 0.900 115 S CB 1.344 64.585 63.200 0.068 0.000 1.235 115 S HN 0.362 nan 8.310 nan 0.000 0.512 116 Q N 0.786 120.589 119.800 0.005 0.000 2.197 116 Q HA -0.073 4.266 4.340 -0.002 0.000 0.207 116 Q C 1.811 177.773 176.000 -0.064 0.000 0.984 116 Q CA 2.639 58.426 55.803 -0.027 0.000 0.869 116 Q CB -0.418 28.305 28.738 -0.024 0.000 0.906 116 Q HN 0.909 nan 8.270 nan 0.000 0.426 117 T N -4.409 110.114 114.554 -0.052 0.000 3.069 117 T HA 0.327 4.675 4.350 -0.002 0.000 0.252 117 T C -0.051 174.601 174.700 -0.080 0.000 1.053 117 T CA -0.309 61.748 62.100 -0.072 0.000 0.964 117 T CB 0.595 69.443 68.868 -0.034 0.000 1.005 117 T HN -0.072 nan 8.240 nan 0.000 0.532 118 V N 2.351 122.206 119.914 -0.098 0.000 2.524 118 V HA 0.740 4.859 4.120 -0.002 0.000 0.297 118 V C -0.507 175.255 176.094 -0.553 0.000 1.035 118 V CA -0.539 61.663 62.300 -0.163 0.000 0.867 118 V CB 1.461 33.296 31.823 0.021 0.000 1.004 118 V HN 0.679 nan 8.190 nan 0.000 0.426 119 S N 3.173 118.462 115.700 -0.685 0.000 2.727 119 S HA 0.951 5.420 4.470 -0.002 0.000 0.278 119 S C -0.516 173.814 174.600 -0.449 0.000 1.186 119 S CA -0.346 57.173 58.200 -1.135 0.000 0.836 119 S CB 1.855 64.794 63.200 -0.435 0.000 1.186 119 S HN 1.395 nan 8.310 nan 0.000 0.499 120 A N 0.195 122.935 122.820 -0.133 0.000 2.295 120 A HA 0.823 5.142 4.320 -0.002 0.000 0.318 120 A C -0.103 177.548 177.584 0.112 0.000 1.134 120 A CA -0.769 51.381 52.037 0.188 0.000 0.827 120 A CB 1.058 20.238 19.000 0.300 0.000 1.136 120 A HN 1.310 nan 8.150 nan 0.000 0.493 121 V N 0.860 120.686 119.914 -0.147 0.000 2.863 121 V HA 0.386 4.504 4.120 -0.002 0.000 0.307 121 V C 0.101 175.996 176.094 -0.331 0.000 1.061 121 V CA -0.581 61.275 62.300 -0.741 0.000 1.024 121 V CB 1.129 32.312 31.823 -1.066 0.000 1.049 121 V HN 1.018 nan 8.190 nan 0.000 0.471 122 c N 5.624 124.039 118.600 -0.308 0.000 2.466 122 c HA 0.502 5.070 4.570 -0.002 0.000 0.379 122 c C 0.215 174.241 174.090 -0.107 0.000 1.251 122 c CA -0.818 55.434 56.329 -0.129 0.000 2.263 122 c CB 0.065 42.534 42.510 -0.068 0.000 2.511 122 c HN 0.736 nan 8.230 nan 0.000 0.573 123 L N 4.786 125.978 121.223 -0.052 0.000 2.343 123 L HA 0.486 4.824 4.340 -0.002 0.000 0.275 123 L C -1.692 175.191 176.870 0.021 0.000 1.056 123 L CA -1.147 53.677 54.840 -0.028 0.000 0.804 123 L CB 1.466 43.507 42.059 -0.030 0.000 1.203 123 L HN 0.511 nan 8.230 nan 0.000 0.440 124 P HA 0.184 nan 4.420 nan 0.000 0.280 124 P C -0.963 176.390 177.300 0.089 0.000 1.272 124 P CA -0.490 62.700 63.100 0.151 0.000 0.819 124 P CB 1.717 33.611 31.700 0.323 0.000 1.122 125 S N -0.701 115.041 115.700 0.070 0.000 2.646 125 S HA 0.443 4.911 4.470 -0.002 0.000 0.276 125 S C 1.421 176.049 174.600 0.047 0.000 1.222 125 S CA -0.018 58.201 58.200 0.031 0.000 1.014 125 S CB 0.510 63.710 63.200 0.000 0.000 0.991 125 S HN 0.495 nan 8.310 nan 0.000 0.533 126 A N 2.330 125.171 122.820 0.036 0.000 2.019 126 A HA -0.005 4.314 4.320 -0.002 0.000 0.219 126 A C 2.190 179.792 177.584 0.029 0.000 1.164 126 A CA 1.857 53.921 52.037 0.045 0.000 0.644 126 A CB -1.122 17.901 19.000 0.038 0.000 0.805 126 A HN 1.268 nan 8.150 nan 0.000 0.449 127 S N -0.441 115.261 115.700 0.002 0.000 2.558 127 S HA 0.051 4.519 4.470 -0.002 0.000 0.217 127 S C 0.059 174.623 174.600 -0.060 0.000 0.975 127 S CA -0.242 57.946 58.200 -0.020 0.000 0.912 127 S CB -0.263 62.922 63.200 -0.026 0.000 0.776 127 S HN 0.409 nan 8.310 nan 0.000 0.526 128 D N 3.253 123.605 120.400 -0.080 0.000 2.472 128 D HA 0.225 4.864 4.640 -0.002 0.000 0.237 128 D C -0.488 175.634 176.300 -0.296 0.000 1.141 128 D CA 0.611 54.469 54.000 -0.237 0.000 0.875 128 D CB 0.694 41.315 40.800 -0.299 0.000 1.192 128 D HN 0.414 nan 8.370 nan 0.000 0.450 129 D N 1.329 121.468 120.400 -0.435 0.000 2.414 129 D HA 0.206 4.845 4.640 -0.002 0.000 0.232 129 D C -1.449 174.569 176.300 -0.469 0.000 1.070 129 D CA -0.554 53.263 54.000 -0.305 0.000 0.839 129 D CB -0.022 40.670 40.800 -0.180 0.000 1.079 129 D HN 0.011 nan 8.370 nan 0.000 0.521 130 F N 2.598 122.541 119.950 -0.011 0.000 2.347 130 F HA 0.585 5.110 4.527 -0.003 0.000 0.366 130 F C 0.773 176.566 175.800 -0.012 0.000 1.107 130 F CA -0.887 57.104 58.000 -0.016 0.000 1.058 130 F CB 1.507 40.496 39.000 -0.018 0.000 1.236 130 F HN 0.415 nan 8.300 nan 0.000 0.456 131 A N 2.320 125.209 122.820 0.116 0.000 2.322 131 A HA 0.753 5.071 4.320 -0.002 0.000 0.269 131 A C 0.178 177.803 177.584 0.068 0.000 1.094 131 A CA -0.433 51.645 52.037 0.067 0.000 0.807 131 A CB 0.263 19.280 19.000 0.029 0.000 1.047 131 A HN 0.884 nan 8.150 nan 0.000 0.487 132 A N 0.392 123.243 122.820 0.051 0.000 2.540 132 A HA 0.474 4.793 4.320 -0.002 0.000 0.239 132 A C 1.560 179.166 177.584 0.036 0.000 1.061 132 A CA 0.921 52.984 52.037 0.043 0.000 0.758 132 A CB -0.664 18.361 19.000 0.042 0.000 0.991 132 A HN 2.726 nan 8.150 nan 0.000 0.502 133 G N 1.607 110.426 108.800 0.032 0.000 2.254 133 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.225 133 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.225 133 G C 0.517 175.434 174.900 0.029 0.000 1.003 133 G CA 0.303 45.419 45.100 0.028 0.000 0.622 133 G HN 1.271 nan 8.290 nan 0.000 0.507 134 T N 2.642 117.218 114.554 0.037 0.000 2.928 134 T HA 0.435 4.784 4.350 -0.002 0.000 0.305 134 T C 0.527 175.249 174.700 0.036 0.000 1.035 134 T CA 1.001 63.127 62.100 0.044 0.000 1.145 134 T CB 1.155 70.067 68.868 0.074 0.000 0.963 134 T HN 0.248 nan 8.240 nan 0.000 0.545 135 T N 4.078 118.659 114.554 0.045 0.000 2.737 135 T HA 0.363 4.711 4.350 -0.002 0.000 0.296 135 T C 0.223 174.978 174.700 0.092 0.000 0.922 135 T CA -0.458 61.676 62.100 0.056 0.000 1.079 135 T CB -0.290 68.618 68.868 0.067 0.000 0.892 135 T HN 0.696 nan 8.240 nan 0.000 0.514 136 c N 3.033 121.673 118.600 0.067 0.000 2.771 136 c HA 0.841 5.409 4.570 -0.002 0.000 0.333 136 c C 0.035 174.155 174.090 0.048 0.000 1.267 136 c CA -0.781 55.608 56.329 0.100 0.000 1.721 136 c CB 1.694 44.185 42.510 -0.033 0.000 2.222 136 c HN 0.584 nan 8.230 nan 0.000 0.485 137 V N 0.654 120.565 119.914 -0.005 0.000 2.680 137 V HA 0.722 4.840 4.120 -0.002 0.000 0.309 137 V C -0.093 175.796 176.094 -0.341 0.000 1.052 137 V CA -0.115 62.058 62.300 -0.212 0.000 0.908 137 V CB 2.011 33.587 31.823 -0.413 0.000 1.001 137 V HN 0.968 nan 8.190 nan 0.000 0.431 138 T N 2.717 117.074 114.554 -0.328 0.000 2.863 138 T HA 0.758 5.106 4.350 -0.002 0.000 0.285 138 T C -0.401 174.066 174.700 -0.388 0.000 1.009 138 T CA -0.130 61.797 62.100 -0.288 0.000 0.989 138 T CB 1.400 70.214 68.868 -0.090 0.000 1.004 138 T HN 1.032 nan 8.240 nan 0.000 0.455 139 T N 0.660 114.963 114.554 -0.418 0.000 2.901 139 T HA 0.951 5.300 4.350 -0.002 0.000 0.293 139 T C 0.042 174.542 174.700 -0.334 0.000 1.084 139 T CA -0.391 61.409 62.100 -0.499 0.000 1.008 139 T CB 1.708 70.076 68.868 -0.833 0.000 1.170 139 T HN 1.200 nan 8.240 nan 0.000 0.509 140 G N -0.776 107.775 108.800 -0.416 0.000 2.336 140 G HA2 0.317 4.276 3.960 -0.002 0.000 0.300 140 G HA3 0.317 4.276 3.960 -0.002 0.000 0.300 140 G C -0.977 173.724 174.900 -0.331 0.000 1.375 140 G CA -0.794 44.130 45.100 -0.295 0.000 0.885 140 G HN 0.695 nan 8.290 nan 0.000 0.599 141 W N 0.851 122.094 121.300 -0.095 0.000 3.220 141 W HA 0.329 4.988 4.660 -0.002 0.000 0.328 141 W C 1.446 177.903 176.519 -0.103 0.000 1.205 141 W CA 0.001 57.234 57.345 -0.186 0.000 1.773 141 W CB 0.659 29.844 29.460 -0.458 0.000 1.086 141 W HN 0.911 nan 8.180 nan 0.000 0.622 142 G N 1.606 110.535 108.800 0.215 0.000 2.855 142 G HA2 0.047 4.005 3.960 -0.002 0.000 0.248 142 G HA3 0.047 4.005 3.960 -0.002 0.000 0.248 142 G C 0.229 175.206 174.900 0.129 0.000 1.243 142 G CA -0.459 44.755 45.100 0.190 0.000 0.881 142 G HN -0.044 nan 8.290 nan 0.000 0.598 143 L N -0.188 121.113 121.223 0.129 0.000 2.543 143 L HA 0.016 4.354 4.340 -0.002 0.000 0.285 143 L C 1.933 178.850 176.870 0.079 0.000 1.236 143 L CA 0.713 55.616 54.840 0.106 0.000 0.871 143 L CB 0.431 42.562 42.059 0.119 0.000 1.121 143 L HN 0.798 nan 8.230 nan 0.000 0.501 144 T N -0.384 114.207 114.554 0.060 0.000 3.069 144 T HA 0.146 4.495 4.350 -0.002 0.000 0.252 144 T C 0.487 175.217 174.700 0.050 0.000 1.053 144 T CA -0.301 61.825 62.100 0.044 0.000 0.964 144 T CB 0.145 69.029 68.868 0.027 0.000 1.005 144 T HN 0.644 nan 8.240 nan 0.000 0.532 145 R N 0.517 121.052 120.500 0.059 0.000 2.647 145 R HA 0.283 4.621 4.340 -0.002 0.000 0.260 145 R C -0.986 175.349 176.300 0.059 0.000 1.154 145 R CA -0.921 55.216 56.100 0.062 0.000 1.029 145 R CB 1.072 31.367 30.300 -0.008 0.000 1.262 145 R HN 0.332 nan 8.270 nan 0.000 0.437 150 N N 1.202 119.989 118.700 0.146 0.000 2.683 150 N HA 0.055 4.794 4.740 -0.002 0.000 0.256 150 N C 0.166 175.750 175.510 0.123 0.000 1.270 150 N CA 0.873 54.002 53.050 0.132 0.000 0.954 150 N CB -0.513 38.073 38.487 0.164 0.000 1.289 150 N HN 0.565 nan 8.380 nan 0.000 0.508 151 T N 2.618 117.235 114.554 0.104 0.000 2.867 151 T HA -0.022 4.327 4.350 -0.002 0.000 0.290 151 T C -2.397 172.320 174.700 0.028 0.000 1.025 151 T CA -0.236 61.907 62.100 0.072 0.000 1.146 151 T CB 0.279 69.174 68.868 0.045 0.000 1.024 151 T HN 0.304 nan 8.240 nan 0.000 0.519 152 P HA 0.021 nan 4.420 nan 0.000 0.262 152 P C 0.217 177.539 177.300 0.037 0.000 1.182 152 P CA -0.006 63.093 63.100 -0.003 0.000 0.761 152 P CB 0.384 32.012 31.700 -0.119 0.000 0.795 153 D N 2.356 122.790 120.400 0.057 0.000 2.346 153 D HA 0.007 4.645 4.640 -0.002 0.000 0.236 153 D C 0.761 177.107 176.300 0.076 0.000 1.259 153 D CA 0.266 54.288 54.000 0.036 0.000 0.898 153 D CB 0.445 41.257 40.800 0.021 0.000 1.178 153 D HN 0.157 nan 8.370 nan 0.000 0.457 154 R N 0.269 120.781 120.500 0.021 0.000 2.638 154 R HA -0.017 4.322 4.340 -0.002 0.000 0.268 154 R C -0.158 176.080 176.300 -0.103 0.000 1.006 154 R CA -0.336 55.762 56.100 -0.003 0.000 1.088 154 R CB -0.028 30.246 30.300 -0.043 0.000 0.950 154 R HN 0.260 nan 8.270 nan 0.000 0.419 155 L N 3.641 124.697 121.223 -0.279 0.000 2.678 155 L HA -0.153 4.186 4.340 -0.002 0.000 0.285 155 L C -0.407 176.226 176.870 -0.395 0.000 1.233 155 L CA 1.394 55.800 54.840 -0.723 0.000 0.920 155 L CB 0.235 41.807 42.059 -0.810 0.000 1.176 155 L HN 0.546 nan 8.230 nan 0.000 0.495 156 Q N 4.469 124.035 119.800 -0.389 0.000 2.297 156 Q HA 0.525 4.864 4.340 -0.002 0.000 0.269 156 Q C -1.033 174.814 176.000 -0.255 0.000 1.051 156 Q CA -0.652 55.015 55.803 -0.227 0.000 0.869 156 Q CB 2.051 30.694 28.738 -0.157 0.000 1.346 156 Q HN 0.759 nan 8.270 nan 0.000 0.457 157 Q N -1.053 118.647 119.800 -0.167 0.000 2.416 157 Q HA 0.881 5.219 4.340 -0.002 0.000 0.281 157 Q C -1.781 174.146 176.000 -0.121 0.000 1.067 157 Q CA -1.140 54.544 55.803 -0.197 0.000 0.809 157 Q CB 2.325 31.040 28.738 -0.039 0.000 1.418 157 Q HN 0.548 nan 8.270 nan 0.000 0.411 158 A N 1.331 124.064 122.820 -0.145 0.000 2.488 158 A HA 0.647 4.965 4.320 -0.002 0.000 0.295 158 A C -1.117 176.422 177.584 -0.075 0.000 1.045 158 A CA -0.682 51.307 52.037 -0.079 0.000 0.703 158 A CB 2.261 21.223 19.000 -0.064 0.000 1.271 158 A HN 0.584 nan 8.150 nan 0.000 0.400 159 S N 1.199 116.884 115.700 -0.024 0.000 2.525 159 S HA 0.708 5.177 4.470 -0.002 0.000 0.278 159 S C -0.564 174.031 174.600 -0.008 0.000 1.234 159 S CA -0.308 57.894 58.200 0.002 0.000 1.058 159 S CB 0.504 63.731 63.200 0.045 0.000 0.983 159 S HN 1.241 nan 8.310 nan 0.000 0.495 160 L N 1.226 122.439 121.223 -0.017 0.000 2.582 160 L HA 0.764 5.103 4.340 -0.002 0.000 0.257 160 L C -3.155 173.696 176.870 -0.032 0.000 0.974 160 L CA -2.492 52.333 54.840 -0.025 0.000 0.851 160 L CB 0.474 42.508 42.059 -0.041 0.000 1.424 160 L HN 0.287 nan 8.230 nan 0.000 0.412 161 P HA 0.467 nan 4.420 nan 0.000 0.287 161 P C -0.813 176.464 177.300 -0.039 0.000 1.270 161 P CA -0.506 62.584 63.100 -0.017 0.000 0.844 161 P CB 1.655 33.358 31.700 0.005 0.000 1.068 162 L N 1.845 123.048 121.223 -0.033 0.000 2.436 162 L HA 0.306 4.644 4.340 -0.002 0.000 0.265 162 L C 0.582 177.452 176.870 0.000 0.000 1.168 162 L CA -0.575 54.242 54.840 -0.040 0.000 0.815 162 L CB 0.031 42.081 42.059 -0.016 0.000 1.109 162 L HN 0.277 nan 8.230 nan 0.000 0.462 163 L N 0.759 121.989 121.223 0.012 0.000 2.303 163 L HA 0.432 4.771 4.340 -0.002 0.000 0.266 163 L C 0.230 177.133 176.870 0.054 0.000 1.011 163 L CA -0.126 54.741 54.840 0.045 0.000 0.818 163 L CB 2.064 44.164 42.059 0.068 0.000 1.326 163 L HN 0.689 nan 8.230 nan 0.000 0.435 164 S N -0.515 115.224 115.700 0.064 0.000 2.617 164 S HA 0.236 4.705 4.470 -0.002 0.000 0.269 164 S C 0.642 175.290 174.600 0.079 0.000 1.292 164 S CA -0.521 57.718 58.200 0.064 0.000 1.010 164 S CB 0.673 63.907 63.200 0.057 0.000 0.944 164 S HN 0.562 nan 8.310 nan 0.000 0.536 165 N N 1.062 119.808 118.700 0.077 0.000 2.244 165 N HA -0.076 4.663 4.740 -0.002 0.000 0.183 165 N C 1.931 177.501 175.510 0.100 0.000 1.016 165 N CA 1.606 54.711 53.050 0.092 0.000 0.866 165 N CB -0.743 37.794 38.487 0.083 0.000 0.980 165 N HN 0.888 nan 8.380 nan 0.000 0.430 166 T N -0.926 113.676 114.554 0.080 0.000 2.821 166 T HA -0.004 4.344 4.350 -0.002 0.000 0.267 166 T C 1.513 176.264 174.700 0.085 0.000 1.046 166 T CA 1.284 63.429 62.100 0.075 0.000 1.139 166 T CB -0.276 68.623 68.868 0.052 0.000 0.871 166 T HN 0.247 nan 8.240 nan 0.000 0.454 167 N N -0.615 118.141 118.700 0.093 0.000 2.270 167 N HA -0.023 4.715 4.740 -0.002 0.000 0.181 167 N C 2.126 177.752 175.510 0.194 0.000 1.016 167 N CA 0.946 54.063 53.050 0.112 0.000 0.870 167 N CB -0.283 38.269 38.487 0.107 0.000 0.979 167 N HN 0.416 nan 8.380 nan 0.000 0.431 168 c N 1.671 120.391 118.600 0.199 0.000 2.435 168 c HA 0.005 4.574 4.570 -0.002 0.000 0.279 168 c C 2.162 176.446 174.090 0.324 0.000 1.321 168 c CA 0.858 57.354 56.329 0.278 0.000 1.752 168 c CB -0.714 41.925 42.510 0.216 0.000 1.959 168 c HN 0.348 nan 8.230 nan 0.000 0.500 169 K N 0.288 120.824 120.400 0.227 0.000 2.362 169 K HA -0.077 4.241 4.320 -0.002 0.000 0.200 169 K C 1.997 178.683 176.600 0.142 0.000 1.046 169 K CA 0.961 57.373 56.287 0.208 0.000 0.952 169 K CB -0.058 32.529 32.500 0.145 0.000 0.753 169 K HN 0.538 nan 8.250 nan 0.000 0.466 170 K N -0.383 120.064 120.400 0.079 0.000 2.209 170 K HA -0.139 4.180 4.320 -0.002 0.000 0.204 170 K C 1.317 177.821 176.600 -0.159 0.000 1.048 170 K CA 1.333 57.576 56.287 -0.072 0.000 0.940 170 K CB 0.035 32.431 32.500 -0.175 0.000 0.729 170 K HN 0.214 nan 8.250 nan 0.000 0.451 171 Y N -2.389 117.862 120.300 -0.082 0.000 2.441 171 Y HA -0.003 4.545 4.550 -0.003 0.000 0.288 171 Y C 1.355 177.064 175.900 -0.318 0.000 1.118 171 Y CA 0.394 58.323 58.100 -0.285 0.000 1.215 171 Y CB 0.221 38.387 38.460 -0.490 0.000 1.118 171 Y HN 0.061 nan 8.280 nan 0.000 0.547 172 W N -0.338 121.111 121.300 0.248 0.000 2.998 172 W HA 0.403 5.061 4.660 -0.003 0.000 0.336 172 W C 1.512 178.134 176.519 0.172 0.000 1.112 172 W CA 0.420 57.900 57.345 0.224 0.000 1.682 172 W CB 0.305 29.925 29.460 0.267 0.000 1.065 172 W HN 0.183 nan 8.180 nan 0.000 0.570 173 G N 1.581 110.570 108.800 0.315 0.000 2.596 173 G HA2 -0.501 3.457 3.960 -0.002 0.000 0.295 173 G HA3 -0.501 3.457 3.960 -0.002 0.000 0.295 173 G C 1.061 176.084 174.900 0.206 0.000 1.240 173 G CA 1.795 47.021 45.100 0.209 0.000 0.985 173 G HN 0.286 nan 8.290 nan 0.000 0.555 174 T N -1.065 113.579 114.554 0.151 0.000 3.072 174 T HA 0.109 4.458 4.350 -0.002 0.000 0.266 174 T C 1.902 176.668 174.700 0.109 0.000 1.127 174 T CA 1.806 63.972 62.100 0.110 0.000 1.107 174 T CB -0.125 68.783 68.868 0.067 0.000 0.910 174 T HN 0.692 nan 8.240 nan 0.000 0.513 175 K N 0.488 120.980 120.400 0.154 0.000 2.283 175 K HA 0.093 4.411 4.320 -0.002 0.000 0.202 175 K C 0.254 176.970 176.600 0.193 0.000 1.048 175 K CA 0.338 56.685 56.287 0.100 0.000 0.948 175 K CB -0.084 32.456 32.500 0.066 0.000 0.742 175 K HN 0.380 nan 8.250 nan 0.000 0.458 176 I N 3.052 123.766 120.570 0.240 0.000 2.363 176 I HA 0.038 4.207 4.170 -0.002 0.000 0.292 176 I C 0.294 176.496 176.117 0.141 0.000 1.075 176 I CA 0.020 61.450 61.300 0.216 0.000 1.333 176 I CB 0.251 38.380 38.000 0.215 0.000 1.415 176 I HN -0.060 nan 8.210 nan 0.000 0.502 177 K N 4.759 125.236 120.400 0.127 0.000 2.168 177 K HA 0.299 4.617 4.320 -0.002 0.000 0.239 177 K C 0.620 177.268 176.600 0.081 0.000 0.999 177 K CA -0.794 55.545 56.287 0.087 0.000 0.900 177 K CB 0.994 33.534 32.500 0.067 0.000 1.111 177 K HN 0.260 nan 8.250 nan 0.000 0.452 178 D N 0.983 121.422 120.400 0.063 0.000 2.149 178 D HA -0.133 4.505 4.640 -0.002 0.000 0.198 178 D C 1.165 177.503 176.300 0.063 0.000 0.990 178 D CA 1.438 55.473 54.000 0.060 0.000 0.839 178 D CB -0.002 40.827 40.800 0.048 0.000 0.948 178 D HN 0.613 nan 8.370 nan 0.000 0.460 179 A N -0.369 122.489 122.820 0.063 0.000 2.252 179 A HA 0.126 4.444 4.320 -0.002 0.000 0.207 179 A C 0.805 178.437 177.584 0.080 0.000 1.194 179 A CA 0.161 52.238 52.037 0.066 0.000 0.809 179 A CB -0.349 18.685 19.000 0.056 0.000 0.814 179 A HN 0.130 nan 8.150 nan 0.000 0.482 180 M N -0.587 119.064 119.600 0.085 0.000 2.578 180 M HA 0.622 5.100 4.480 -0.002 0.000 0.321 180 M C -0.683 175.655 176.300 0.064 0.000 1.182 180 M CA -0.355 54.994 55.300 0.082 0.000 0.965 180 M CB 2.255 34.914 32.600 0.099 0.000 1.694 180 M HN 0.202 nan 8.290 nan 0.000 0.461 181 I N 0.937 121.542 120.570 0.057 0.000 2.619 181 I HA 0.526 4.694 4.170 -0.002 0.000 0.292 181 I C -1.380 174.776 176.117 0.065 0.000 1.100 181 I CA -0.488 60.840 61.300 0.046 0.000 1.043 181 I CB 1.360 39.372 38.000 0.020 0.000 1.239 181 I HN 0.790 nan 8.210 nan 0.000 0.420 182 c N 5.785 124.412 118.600 0.046 0.000 2.358 182 c HA 1.009 5.578 4.570 -0.002 0.000 0.354 182 c C 0.253 174.350 174.090 0.011 0.000 1.183 182 c CA -0.317 56.056 56.329 0.074 0.000 2.150 182 c CB 0.738 43.283 42.510 0.058 0.000 2.361 182 c HN 0.868 nan 8.230 nan 0.000 0.535 183 A N 0.895 123.739 122.820 0.041 0.000 2.604 183 A HA 0.931 5.250 4.320 -0.002 0.000 0.295 183 A C -0.113 177.480 177.584 0.014 0.000 1.067 183 A CA 0.439 52.430 52.037 -0.076 0.000 0.683 183 A CB 0.900 19.679 19.000 -0.369 0.000 1.281 183 A HN 2.592 nan 8.150 nan 0.000 0.407 184 G N -0.028 108.758 108.800 -0.024 0.000 2.443 184 G HA2 0.504 4.462 3.960 -0.002 0.000 0.209 184 G HA3 0.504 4.462 3.960 -0.002 0.000 0.209 184 G C 0.816 175.688 174.900 -0.048 0.000 1.176 184 G CA 1.580 46.671 45.100 -0.015 0.000 1.074 184 G HN 2.677 nan 8.290 nan 0.000 0.577 185 A N -2.013 120.763 122.820 -0.075 0.000 2.847 185 A HA 0.110 4.428 4.320 -0.002 0.000 0.263 185 A C 1.575 179.135 177.584 -0.040 0.000 1.391 185 A CA 2.676 54.642 52.037 -0.118 0.000 0.866 185 A CB -2.175 16.660 19.000 -0.276 0.000 1.057 185 A HN 2.629 nan 8.150 nan 0.000 0.673 186 S N -2.546 113.143 115.700 -0.018 0.000 2.663 186 S HA 0.524 4.993 4.470 -0.002 0.000 0.243 186 S C 1.651 176.255 174.600 0.006 0.000 1.009 186 S CA 1.039 59.240 58.200 0.002 0.000 0.988 186 S CB 0.400 63.602 63.200 0.003 0.000 0.896 186 S HN 2.450 nan 8.310 nan 0.000 0.502 187 G N 0.446 109.248 108.800 0.004 0.000 2.231 187 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.206 187 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.206 187 G C 0.025 174.929 174.900 0.008 0.000 0.996 187 G CA 0.048 45.153 45.100 0.009 0.000 0.645 187 G HN 1.594 nan 8.290 nan 0.000 0.498 188 V N -2.575 117.341 119.914 0.004 0.000 3.160 188 V HA 0.992 5.111 4.120 -0.002 0.000 0.310 188 V C -0.284 175.816 176.094 0.010 0.000 1.181 188 V CA -0.047 62.256 62.300 0.006 0.000 1.047 188 V CB 1.749 33.571 31.823 -0.001 0.000 1.068 188 V HN 1.533 nan 8.190 nan 0.000 0.441 189 S N 0.215 115.926 115.700 0.017 0.000 2.543 189 S HA 0.659 5.127 4.470 -0.002 0.000 0.274 189 S C -0.516 174.100 174.600 0.028 0.000 1.149 189 S CA -0.213 58.003 58.200 0.027 0.000 0.866 189 S CB 1.974 65.190 63.200 0.025 0.000 1.111 189 S HN 1.246 nan 8.310 nan 0.000 0.457 190 S N 1.290 117.007 115.700 0.027 0.000 2.655 190 S HA 0.761 5.230 4.470 -0.002 0.000 0.265 190 S C -0.232 174.372 174.600 0.006 0.000 1.240 190 S CA -0.391 57.813 58.200 0.006 0.000 0.986 190 S CB 1.174 64.349 63.200 -0.041 0.000 0.985 190 S HN 0.888 nan 8.310 nan 0.000 0.562 191 c N 0.550 119.165 118.600 0.025 0.000 3.314 191 c HA 0.537 5.105 4.570 -0.002 0.000 0.344 191 c C -1.061 173.082 174.090 0.088 0.000 1.461 191 c CA -0.893 55.473 56.329 0.062 0.000 1.249 191 c CB 0.611 43.173 42.510 0.086 0.000 1.632 191 c HN 0.893 nan 8.230 nan 0.000 0.452 192 M N 2.121 121.792 119.600 0.118 0.000 2.248 192 M HA 0.349 4.828 4.480 -0.002 0.000 0.343 192 M C 1.351 177.743 176.300 0.153 0.000 1.243 192 M CA 2.423 57.808 55.300 0.142 0.000 1.025 192 M CB -0.016 32.677 32.600 0.156 0.000 1.759 192 M HN 1.169 nan 8.290 nan 0.000 0.452 193 G N 1.237 110.132 108.800 0.159 0.000 2.213 193 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.236 193 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.236 193 G C 0.592 175.627 174.900 0.225 0.000 0.991 193 G CA 0.157 45.368 45.100 0.185 0.000 0.629 193 G HN 0.699 nan 8.290 nan 0.000 0.517 194 D N 0.879 121.372 120.400 0.154 0.000 2.360 194 D HA 0.216 4.854 4.640 -0.002 0.000 0.210 194 D C 1.127 177.472 176.300 0.075 0.000 1.047 194 D CA 0.566 54.641 54.000 0.124 0.000 0.854 194 D CB 0.290 41.129 40.800 0.065 0.000 0.936 194 D HN 0.357 nan 8.370 nan 0.000 0.514 195 S N -0.285 115.457 115.700 0.071 0.000 2.537 195 S HA 0.354 4.823 4.470 -0.002 0.000 0.286 195 S C 1.530 176.106 174.600 -0.041 0.000 1.299 195 S CA 0.608 58.843 58.200 0.059 0.000 1.067 195 S CB 1.173 64.484 63.200 0.184 0.000 0.864 195 S HN 0.448 nan 8.310 nan 0.000 0.494 196 G N 2.339 111.121 108.800 -0.030 0.000 2.258 196 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.233 196 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.233 196 G C 0.463 175.374 174.900 0.018 0.000 1.006 196 G CA -0.156 44.916 45.100 -0.048 0.000 0.620 196 G HN 1.112 nan 8.290 nan 0.000 0.511 197 G N 0.973 109.799 108.800 0.043 0.000 2.653 197 G HA2 0.568 4.527 3.960 -0.002 0.000 0.265 197 G HA3 0.568 4.527 3.960 -0.002 0.000 0.265 197 G C -2.085 172.854 174.900 0.066 0.000 1.237 197 G CA -0.063 45.077 45.100 0.068 0.000 0.946 197 G HN 0.428 nan 8.290 nan 0.000 0.522 198 P HA 0.364 nan 4.420 nan 0.000 0.293 198 P C -1.212 176.069 177.300 -0.032 0.000 1.291 198 P CA -0.711 62.404 63.100 0.025 0.000 0.867 198 P CB 2.134 33.873 31.700 0.066 0.000 1.074 199 L N 4.498 125.683 121.223 -0.063 0.000 2.318 199 L HA 0.415 4.753 4.340 -0.002 0.000 0.277 199 L C -0.732 176.030 176.870 -0.179 0.000 1.008 199 L CA -0.798 53.929 54.840 -0.187 0.000 0.846 199 L CB 0.889 42.726 42.059 -0.370 0.000 1.220 199 L HN 0.193 nan 8.230 nan 0.000 0.423 200 V N 1.722 121.553 119.914 -0.138 0.000 2.667 200 V HA 0.794 4.912 4.120 -0.002 0.000 0.308 200 V C -0.317 175.890 176.094 0.188 0.000 1.048 200 V CA -0.621 61.681 62.300 0.004 0.000 0.928 200 V CB 1.240 33.136 31.823 0.123 0.000 1.004 200 V HN 0.831 nan 8.190 nan 0.000 0.444 201 c N 3.092 121.789 118.600 0.161 0.000 2.547 201 c HA 0.569 5.138 4.570 -0.002 0.000 0.313 201 c C 0.025 174.171 174.090 0.093 0.000 1.191 201 c CA -0.946 55.480 56.329 0.160 0.000 1.474 201 c CB 1.370 43.862 42.510 -0.029 0.000 2.081 201 c HN 1.022 nan 8.230 nan 0.000 0.476 202 K N 2.121 122.412 120.400 -0.181 0.000 2.316 202 K HA 0.252 4.570 4.320 -0.002 0.000 0.289 202 K C -0.233 176.285 176.600 -0.136 0.000 1.070 202 K CA 0.159 56.196 56.287 -0.417 0.000 0.928 202 K CB 0.425 32.426 32.500 -0.831 0.000 1.039 202 K HN 0.634 nan 8.250 nan 0.000 0.480 203 K N 4.076 124.437 120.400 -0.064 0.000 2.425 203 K HA 0.072 4.391 4.320 -0.002 0.000 0.259 203 K C -0.549 176.014 176.600 -0.061 0.000 0.978 203 K CA -0.286 55.997 56.287 -0.007 0.000 0.883 203 K CB 0.474 33.027 32.500 0.089 0.000 1.110 203 K HN 0.771 nan 8.250 nan 0.000 0.436 204 N N 3.679 122.333 118.700 -0.076 0.000 2.738 204 N HA -0.239 4.500 4.740 -0.002 0.000 0.249 204 N C 0.402 175.858 175.510 -0.090 0.000 1.047 204 N CA 0.720 53.727 53.050 -0.072 0.000 0.707 204 N CB -0.757 37.700 38.487 -0.050 0.000 0.937 204 N HN 1.120 nan 8.380 nan 0.000 0.545 205 G N -1.824 106.888 108.800 -0.146 0.000 2.205 205 G HA2 -0.183 3.775 3.960 -0.002 0.000 0.261 205 G HA3 -0.183 3.775 3.960 -0.002 0.000 0.261 205 G C 0.058 174.845 174.900 -0.189 0.000 0.980 205 G CA 0.601 45.600 45.100 -0.168 0.000 0.632 205 G HN 1.149 nan 8.290 nan 0.000 0.533 206 A N -0.477 122.248 122.820 -0.158 0.000 2.318 206 A HA 0.649 4.968 4.320 -0.002 0.000 0.324 206 A C -0.253 177.266 177.584 -0.108 0.000 1.170 206 A CA -0.630 51.356 52.037 -0.086 0.000 0.810 206 A CB 0.642 19.633 19.000 -0.015 0.000 1.198 206 A HN 0.568 nan 8.150 nan 0.000 0.484 207 W N 1.892 123.217 121.300 0.040 0.000 2.303 207 W HA 0.420 5.079 4.660 -0.000 0.000 0.318 207 W C 0.122 176.526 176.519 -0.191 0.000 1.362 207 W CA 0.634 57.984 57.345 0.009 0.000 1.234 207 W CB 1.236 30.823 29.460 0.212 0.000 1.248 207 W HN 0.580 nan 8.180 nan 0.000 0.546 208 T N 4.600 119.202 114.554 0.080 0.000 2.861 208 T HA 0.242 4.591 4.350 -0.002 0.000 0.287 208 T C -0.933 173.671 174.700 -0.160 0.000 1.003 208 T CA -0.858 61.207 62.100 -0.058 0.000 0.977 208 T CB 1.266 70.168 68.868 0.057 0.000 0.996 208 T HN 0.118 nan 8.240 nan 0.000 0.448 209 L N 4.927 126.032 121.223 -0.196 0.000 2.515 209 L HA 0.220 4.558 4.340 -0.002 0.000 0.281 209 L C 0.888 177.610 176.870 -0.246 0.000 1.131 209 L CA 0.555 55.276 54.840 -0.198 0.000 0.905 209 L CB -0.103 41.866 42.059 -0.150 0.000 1.246 209 L HN 0.614 nan 8.230 nan 0.000 0.463 210 V N 3.983 123.678 119.914 -0.366 0.000 2.992 210 V HA 0.387 4.506 4.120 -0.002 0.000 0.250 210 V C 1.100 177.055 176.094 -0.233 0.000 1.090 210 V CA 0.862 62.870 62.300 -0.487 0.000 1.101 210 V CB -0.143 31.199 31.823 -0.802 0.000 0.743 210 V HN 0.830 nan 8.190 nan 0.000 0.468 211 G N -0.758 107.940 108.800 -0.169 0.000 2.690 211 G HA2 0.698 4.657 3.960 -0.002 0.000 0.291 211 G HA3 0.698 4.657 3.960 -0.002 0.000 0.291 211 G C -1.622 173.307 174.900 0.048 0.000 1.403 211 G CA -0.559 44.517 45.100 -0.039 0.000 0.864 211 G HN 0.020 nan 8.290 nan 0.000 0.480 212 I N 1.173 121.819 120.570 0.127 0.000 2.418 212 I HA 0.224 4.393 4.170 -0.002 0.000 0.287 212 I C 0.133 176.337 176.117 0.144 0.000 1.008 212 I CA -0.962 60.409 61.300 0.119 0.000 1.104 212 I CB 2.113 40.161 38.000 0.080 0.000 1.264 212 I HN 0.131 nan 8.210 nan 0.000 0.438 213 V N 5.507 125.495 119.914 0.123 0.000 2.539 213 V HA -0.085 4.033 4.120 -0.002 0.000 0.300 213 V C 0.937 177.001 176.094 -0.050 0.000 1.019 213 V CA 0.895 63.146 62.300 -0.082 0.000 1.160 213 V CB 0.786 32.587 31.823 -0.038 0.000 0.901 213 V HN 0.976 nan 8.190 nan 0.000 0.481 214 S N 5.100 120.696 115.700 -0.174 0.000 3.249 214 S HA 0.339 4.808 4.470 -0.002 0.000 0.237 214 S C -0.060 174.577 174.600 0.061 0.000 1.007 214 S CA 0.111 58.355 58.200 0.073 0.000 0.811 214 S CB 0.559 63.818 63.200 0.098 0.000 0.832 214 S HN 0.899 nan 8.310 nan 0.000 0.573 215 W N -0.328 120.806 121.300 -0.276 0.000 2.937 215 W HA 0.598 5.257 4.660 -0.002 0.000 0.360 215 W C -0.351 175.969 176.519 -0.331 0.000 1.215 215 W CA -0.437 56.729 57.345 -0.298 0.000 1.183 215 W CB 0.223 29.480 29.460 -0.339 0.000 1.458 215 W HN 0.571 nan 8.180 nan 0.000 0.574 216 G N 0.217 109.050 108.800 0.056 0.000 2.364 216 G HA2 0.321 4.280 3.960 -0.002 0.000 0.286 216 G HA3 0.321 4.280 3.960 -0.002 0.000 0.286 216 G C -1.208 173.847 174.900 0.258 0.000 1.241 216 G CA -0.276 44.776 45.100 -0.080 0.000 0.887 216 G HN 0.782 nan 8.290 nan 0.000 0.484 217 S N 0.038 115.976 115.700 0.396 0.000 2.575 217 S HA 0.250 4.719 4.470 -0.002 0.000 0.295 217 S C 2.010 176.716 174.600 0.177 0.000 1.267 217 S CA 0.884 59.303 58.200 0.366 0.000 1.074 217 S CB 0.455 63.785 63.200 0.217 0.000 0.829 217 S HN 1.788 nan 8.310 nan 0.000 0.497 218 S N 3.582 119.367 115.700 0.142 0.000 2.440 218 S HA -0.098 4.370 4.470 -0.002 0.000 0.238 218 S C 1.565 176.149 174.600 -0.026 0.000 1.010 218 S CA 1.560 59.799 58.200 0.065 0.000 0.972 218 S CB -0.478 62.748 63.200 0.044 0.000 0.774 218 S HN 0.725 nan 8.310 nan 0.000 0.501 219 T N -0.026 114.448 114.554 -0.133 0.000 3.060 219 T HA 0.169 4.518 4.350 -0.002 0.000 0.249 219 T C 0.506 175.155 174.700 -0.085 0.000 1.079 219 T CA 0.481 62.344 62.100 -0.395 0.000 1.013 219 T CB -0.923 67.691 68.868 -0.424 0.000 0.975 219 T HN 0.596 nan 8.240 nan 0.000 0.518 220 c N 3.038 121.655 118.600 0.029 0.000 4.268 220 c HA -0.134 4.434 4.570 -0.002 0.000 0.299 220 c C 0.991 175.109 174.090 0.047 0.000 1.429 220 c CA 0.074 56.443 56.329 0.066 0.000 2.018 220 c CB -3.248 39.330 42.510 0.113 0.000 1.277 220 c HN 0.657 nan 8.230 nan 0.000 0.767 221 S N 0.834 116.544 115.700 0.016 0.000 2.552 221 S HA 0.276 4.745 4.470 -0.002 0.000 0.289 221 S C 1.455 176.057 174.600 0.002 0.000 1.304 221 S CA 0.723 58.925 58.200 0.004 0.000 1.063 221 S CB 0.758 63.946 63.200 -0.020 0.000 0.848 221 S HN 0.877 nan 8.310 nan 0.000 0.499 222 T N 0.826 115.384 114.554 0.007 0.000 3.129 222 T HA 0.087 4.436 4.350 -0.002 0.000 0.251 222 T C 1.024 175.715 174.700 -0.015 0.000 1.117 222 T CA 0.437 62.538 62.100 0.002 0.000 1.034 222 T CB -0.277 68.599 68.868 0.014 0.000 0.968 222 T HN 0.609 nan 8.240 nan 0.000 0.526 223 S N -0.182 115.504 115.700 -0.024 0.000 2.663 223 S HA 0.338 4.806 4.470 -0.002 0.000 0.243 223 S C 0.102 174.638 174.600 -0.107 0.000 1.009 223 S CA -0.647 57.538 58.200 -0.025 0.000 0.988 223 S CB 0.200 63.413 63.200 0.022 0.000 0.896 223 S HN 0.298 nan 8.310 nan 0.000 0.502 224 T N 4.900 119.343 114.554 -0.186 0.000 2.861 224 T HA 0.567 4.916 4.350 -0.002 0.000 0.287 224 T C -3.078 171.425 174.700 -0.329 0.000 1.003 224 T CA -1.492 60.371 62.100 -0.395 0.000 0.977 224 T CB 2.321 71.059 68.868 -0.216 0.000 0.996 224 T HN 0.066 nan 8.240 nan 0.000 0.448 225 P HA 0.368 nan 4.420 nan 0.000 0.277 225 P C 0.081 177.410 177.300 0.049 0.000 1.240 225 P CA -0.267 62.739 63.100 -0.156 0.000 0.798 225 P CB 0.762 32.349 31.700 -0.188 0.000 0.979 226 G N 0.711 109.533 108.800 0.037 0.000 2.504 226 G HA2 0.490 4.449 3.960 -0.002 0.000 0.288 226 G HA3 0.490 4.449 3.960 -0.002 0.000 0.288 226 G C -0.866 173.886 174.900 -0.246 0.000 1.182 226 G CA -0.501 44.526 45.100 -0.122 0.000 0.894 226 G HN 0.358 nan 8.290 nan 0.000 0.521 227 V N 0.679 120.124 119.914 -0.782 0.000 2.495 227 V HA 0.497 4.616 4.120 -0.002 0.000 0.298 227 V C -1.142 174.488 176.094 -0.773 0.000 1.031 227 V CA -0.688 61.118 62.300 -0.823 0.000 0.871 227 V CB 1.035 31.775 31.823 -1.805 0.000 0.988 227 V HN 0.619 nan 8.190 nan 0.000 0.432 228 Y N 1.454 121.582 120.300 -0.286 0.000 2.536 228 Y HA 0.759 5.308 4.550 -0.002 0.000 0.347 228 Y C 0.475 176.333 175.900 -0.070 0.000 1.000 228 Y CA -1.026 56.987 58.100 -0.143 0.000 1.051 228 Y CB 1.786 40.175 38.460 -0.117 0.000 1.259 228 Y HN 0.729 nan 8.280 nan 0.000 0.468 229 A N 2.275 125.168 122.820 0.121 0.000 2.409 229 A HA 0.365 4.683 4.320 -0.002 0.000 0.262 229 A C 0.223 177.860 177.584 0.087 0.000 1.113 229 A CA -0.605 51.494 52.037 0.103 0.000 0.790 229 A CB 0.043 19.102 19.000 0.098 0.000 1.046 229 A HN 0.811 nan 8.150 nan 0.000 0.496 230 R N 3.420 123.965 120.500 0.075 0.000 2.351 230 R HA 0.245 4.583 4.340 -0.002 0.000 0.321 230 R C 0.392 176.729 176.300 0.061 0.000 1.182 230 R CA -0.272 55.864 56.100 0.059 0.000 1.011 230 R CB 0.055 30.395 30.300 0.067 0.000 1.048 230 R HN 0.580 nan 8.270 nan 0.000 0.490 231 V N 3.199 123.138 119.914 0.043 0.000 2.490 231 V HA -0.233 3.886 4.120 -0.002 0.000 0.250 231 V C 2.185 178.328 176.094 0.082 0.000 1.061 231 V CA 2.042 64.376 62.300 0.056 0.000 1.064 231 V CB -0.356 31.478 31.823 0.018 0.000 0.670 231 V HN 0.798 nan 8.190 nan 0.000 0.461 232 T N 0.004 114.619 114.554 0.102 0.000 2.803 232 T HA -0.180 4.169 4.350 -0.002 0.000 0.269 232 T C 1.770 176.527 174.700 0.095 0.000 1.052 232 T CA 1.664 63.839 62.100 0.125 0.000 1.136 232 T CB -0.209 68.767 68.868 0.179 0.000 0.864 232 T HN 0.594 nan 8.240 nan 0.000 0.467 233 A N -0.246 122.627 122.820 0.087 0.000 2.178 233 A HA 0.357 4.675 4.320 -0.002 0.000 0.211 233 A C 1.806 179.441 177.584 0.086 0.000 1.157 233 A CA 0.455 52.539 52.037 0.077 0.000 0.780 233 A CB -0.039 19.002 19.000 0.067 0.000 0.828 233 A HN 0.528 nan 8.150 nan 0.000 0.476 234 L N -1.828 119.458 121.223 0.104 0.000 2.817 234 L HA 0.174 4.512 4.340 -0.002 0.000 0.248 234 L C 1.884 178.885 176.870 0.219 0.000 1.133 234 L CA 0.041 54.971 54.840 0.150 0.000 0.935 234 L CB 0.400 42.531 42.059 0.119 0.000 1.266 234 L HN 0.143 nan 8.230 nan 0.000 0.535 235 V N 0.742 120.742 119.914 0.143 0.000 2.626 235 V HA -0.237 3.882 4.120 -0.002 0.000 0.252 235 V C 1.875 178.010 176.094 0.069 0.000 1.067 235 V CA 2.078 64.441 62.300 0.104 0.000 1.081 235 V CB -0.304 31.557 31.823 0.063 0.000 0.686 235 V HN 0.539 nan 8.190 nan 0.000 0.468 236 N N -1.287 117.466 118.700 0.089 0.000 2.142 236 N HA -0.237 4.502 4.740 -0.002 0.000 0.186 236 N C 1.600 177.143 175.510 0.054 0.000 1.023 236 N CA 1.605 54.686 53.050 0.052 0.000 0.852 236 N CB -0.300 38.227 38.487 0.067 0.000 0.998 236 N HN 0.740 nan 8.380 nan 0.000 0.424 237 W N 1.808 123.091 121.300 -0.028 0.000 2.338 237 W HA -0.160 4.499 4.660 -0.003 0.000 0.304 237 W C 1.755 178.227 176.519 -0.077 0.000 1.212 237 W CA 0.884 58.210 57.345 -0.033 0.000 1.264 237 W CB -0.521 28.939 29.460 -0.000 0.000 1.142 237 W HN -0.237 nan 8.180 nan 0.000 0.512 238 V N 1.176 121.009 119.914 -0.135 0.000 2.255 238 V HA -0.392 3.727 4.120 -0.002 0.000 0.247 238 V C 2.381 178.170 176.094 -0.509 0.000 1.051 238 V CA 2.578 64.619 62.300 -0.432 0.000 1.018 238 V CB -1.217 30.540 31.823 -0.110 0.000 0.641 238 V HN 0.285 nan 8.190 nan 0.000 0.445 239 Q N -0.669 118.946 119.800 -0.307 0.000 2.096 239 Q HA -0.286 4.052 4.340 -0.002 0.000 0.204 239 Q C 2.368 178.167 176.000 -0.335 0.000 0.982 239 Q CA 1.985 57.617 55.803 -0.287 0.000 0.850 239 Q CB -0.204 28.436 28.738 -0.164 0.000 0.901 239 Q HN 0.697 nan 8.270 nan 0.000 0.422 240 Q N -0.683 118.920 119.800 -0.328 0.000 2.119 240 Q HA -0.120 4.219 4.340 -0.002 0.000 0.201 240 Q C 2.064 177.815 176.000 -0.415 0.000 0.972 240 Q CA 1.690 57.314 55.803 -0.297 0.000 0.847 240 Q CB 0.048 28.651 28.738 -0.224 0.000 0.903 240 Q HN 0.336 nan 8.270 nan 0.000 0.433 241 T N 0.900 115.056 114.554 -0.664 0.000 2.788 241 T HA -0.108 4.241 4.350 -0.002 0.000 0.268 241 T C 1.599 175.838 174.700 -0.769 0.000 1.044 241 T CA 0.799 62.423 62.100 -0.794 0.000 1.139 241 T CB -0.080 68.085 68.868 -1.172 0.000 0.867 241 T HN 0.037 nan 8.240 nan 0.000 0.454 242 L N 1.084 121.820 121.223 -0.810 0.000 2.072 242 L HA 0.201 4.540 4.340 -0.002 0.000 0.205 242 L C 2.776 179.408 176.870 -0.397 0.000 1.079 242 L CA 1.317 55.671 54.840 -0.809 0.000 0.752 242 L CB -1.241 40.330 42.059 -0.815 0.000 0.906 242 L HN 0.229 nan 8.230 nan 0.000 0.436 243 A N -0.827 121.804 122.820 -0.316 0.000 1.972 243 A HA -0.106 4.213 4.320 -0.002 0.000 0.219 243 A C 2.363 179.864 177.584 -0.138 0.000 1.169 243 A CA 1.623 53.549 52.037 -0.185 0.000 0.635 243 A CB -0.732 18.174 19.000 -0.157 0.000 0.810 243 A HN 0.374 nan 8.150 nan 0.000 0.446 244 A N -1.043 121.672 122.820 -0.175 0.000 2.119 244 A HA 0.127 4.446 4.320 -0.002 0.000 0.216 244 A C 0.980 178.531 177.584 -0.055 0.000 1.152 244 A CA 0.428 52.401 52.037 -0.107 0.000 0.708 244 A CB -0.118 18.809 19.000 -0.121 0.000 0.805 244 A HN 0.568 nan 8.150 nan 0.000 0.460 245 N N 0.000 118.667 118.700 -0.055 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 245 N CA 0.000 53.102 53.050 0.087 0.000 0.885 245 N CB 0.000 38.566 38.487 0.131 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667