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 2ve6_1_D 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 TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.981 3.960 0.035 0.000 0.244 1 G C 0.000 174.780 174.900 -0.199 0.000 0.946 1 G CA 0.000 45.013 45.100 -0.144 0.000 0.502 2 P HA 0.617 nan 4.420 nan 0.000 0.293 2 P C -1.010 176.010 177.300 -0.466 0.000 1.304 2 P CA -0.419 62.559 63.100 -0.204 0.000 0.767 2 P CB 1.280 32.923 31.700 -0.094 0.000 1.247 3 H N -1.898 117.128 119.070 -0.073 0.000 2.985 3 H HA 0.569 5.146 4.556 0.036 0.000 0.360 3 H C -0.594 174.680 175.328 -0.090 0.000 1.221 3 H CA -0.408 55.564 56.048 -0.126 0.000 1.121 3 H CB 2.058 31.644 29.762 -0.295 0.000 1.854 3 H HN 0.596 nan 8.280 nan 0.000 0.551 4 S N 0.930 116.681 115.700 0.085 0.000 2.535 4 S HA 0.490 4.981 4.470 0.035 0.000 0.272 4 S C -1.001 173.646 174.600 0.078 0.000 1.149 4 S CA -0.934 57.303 58.200 0.062 0.000 0.888 4 S CB 2.282 65.514 63.200 0.054 0.000 1.110 4 S HN 0.585 nan 8.310 nan 0.000 0.463 5 M N 2.741 122.396 119.600 0.091 0.000 2.436 5 M HA 0.703 5.204 4.480 0.035 0.000 0.331 5 M C -1.275 175.126 176.300 0.169 0.000 1.135 5 M CA -0.350 55.048 55.300 0.163 0.000 0.987 5 M CB 1.367 34.093 32.600 0.210 0.000 1.687 5 M HN 0.783 nan 8.290 nan 0.000 0.445 6 R N 3.442 124.051 120.500 0.182 0.000 2.604 6 R HA 0.393 4.753 4.340 0.035 0.000 0.281 6 R C -2.164 174.110 176.300 -0.044 0.000 1.020 6 R CA -0.571 55.518 56.100 -0.018 0.000 0.899 6 R CB 1.843 31.980 30.300 -0.271 0.000 1.205 6 R HN 0.741 nan 8.270 nan 0.000 0.450 7 Y N 1.768 121.982 120.300 -0.145 0.000 2.328 7 Y HA 0.420 4.991 4.550 0.035 0.000 0.333 7 Y C -0.368 175.395 175.900 -0.228 0.000 0.958 7 Y CA -0.530 57.543 58.100 -0.045 0.000 1.167 7 Y CB 1.273 39.772 38.460 0.066 0.000 1.151 7 Y HN 0.390 nan 8.280 nan 0.000 0.470 8 F N 2.906 122.984 119.950 0.213 0.000 2.361 8 F HA 0.404 4.951 4.527 0.034 0.000 0.364 8 F C 0.110 175.974 175.800 0.106 0.000 1.120 8 F CA -0.626 57.454 58.000 0.134 0.000 1.102 8 F CB 0.840 39.893 39.000 0.088 0.000 1.183 8 F HN 0.338 nan 8.300 nan 0.000 0.476 9 E N 2.190 122.529 120.200 0.233 0.000 2.187 9 E HA 0.532 4.903 4.350 0.035 0.000 0.268 9 E C -0.921 175.720 176.600 0.068 0.000 0.896 9 E CA -0.823 55.614 56.400 0.062 0.000 0.766 9 E CB 2.326 32.105 29.700 0.131 0.000 1.142 9 E HN 0.419 nan 8.360 nan 0.000 0.408 10 T N 1.165 115.637 114.554 -0.137 0.000 2.893 10 T HA 0.646 5.017 4.350 0.035 0.000 0.293 10 T C -1.107 173.537 174.700 -0.093 0.000 1.027 10 T CA -0.739 61.365 62.100 0.006 0.000 0.988 10 T CB 1.633 70.521 68.868 0.033 0.000 1.043 10 T HN 0.493 nan 8.240 nan 0.000 0.461 11 A N 2.245 125.165 122.820 0.166 0.000 2.353 11 A HA 0.750 5.090 4.320 0.035 0.000 0.299 11 A C -0.920 176.811 177.584 0.245 0.000 1.089 11 A CA -0.647 51.532 52.037 0.237 0.000 0.736 11 A CB 1.064 20.337 19.000 0.456 0.000 1.195 11 A HN 0.669 nan 8.150 nan 0.000 0.447 12 V N 3.025 123.036 119.914 0.163 0.000 2.378 12 V HA 0.473 4.614 4.120 0.035 0.000 0.288 12 V C 0.708 176.876 176.094 0.123 0.000 1.016 12 V CA -0.354 62.023 62.300 0.128 0.000 0.840 12 V CB 1.184 33.048 31.823 0.068 0.000 0.994 12 V HN 1.066 nan 8.190 nan 0.000 0.431 13 S N 5.985 121.772 115.700 0.145 0.000 2.593 13 S HA 0.748 5.239 4.470 0.035 0.000 0.269 13 S C -0.154 174.491 174.600 0.074 0.000 1.334 13 S CA -0.710 57.567 58.200 0.129 0.000 1.015 13 S CB 0.908 64.219 63.200 0.185 0.000 0.912 13 S HN 0.932 nan 8.310 nan 0.000 0.541 14 R N -0.388 120.147 120.500 0.058 0.000 2.594 14 R HA 0.521 4.882 4.340 0.035 0.000 0.265 14 R C -3.470 172.843 176.300 0.021 0.000 1.070 14 R CA -1.909 54.205 56.100 0.023 0.000 0.909 14 R CB 0.665 30.975 30.300 0.018 0.000 1.243 14 R HN 0.437 nan 8.270 nan 0.000 0.455 15 P HA 0.107 nan 4.420 nan 0.000 0.276 15 P C 0.530 177.834 177.300 0.007 0.000 1.230 15 P CA 0.885 63.989 63.100 0.007 0.000 0.776 15 P CB 1.098 32.795 31.700 -0.005 0.000 0.888 16 G N 1.588 110.394 108.800 0.010 0.000 2.159 16 G HA2 -0.160 3.821 3.960 0.035 0.000 0.256 16 G HA3 -0.160 3.821 3.960 0.035 0.000 0.256 16 G C -0.320 174.586 174.900 0.009 0.000 0.977 16 G CA -0.279 44.825 45.100 0.007 0.000 0.652 16 G HN 0.492 nan 8.290 nan 0.000 0.531 17 L N -0.175 121.057 121.223 0.015 0.000 2.464 17 L HA 0.465 4.826 4.340 0.035 0.000 0.266 17 L C 1.003 177.888 176.870 0.026 0.000 0.965 17 L CA -0.330 54.521 54.840 0.018 0.000 0.833 17 L CB 1.370 43.439 42.059 0.018 0.000 1.296 17 L HN 0.333 nan 8.230 nan 0.000 0.405 18 E N 2.280 122.495 120.200 0.024 0.000 2.028 18 E HA -0.100 4.271 4.350 0.035 0.000 0.190 18 E C 0.470 177.093 176.600 0.038 0.000 0.984 18 E CA 0.689 57.105 56.400 0.027 0.000 0.800 18 E CB 0.331 30.044 29.700 0.020 0.000 0.758 18 E HN 0.657 nan 8.360 nan 0.000 0.448 19 E N 1.835 122.058 120.200 0.039 0.000 2.351 19 E HA 0.052 4.422 4.350 0.035 0.000 0.266 19 E C -2.264 174.376 176.600 0.067 0.000 1.031 19 E CA -2.005 54.427 56.400 0.053 0.000 0.911 19 E CB 0.705 30.433 29.700 0.047 0.000 0.986 19 E HN 0.081 nan 8.360 nan 0.000 0.446 20 P HA 0.078 nan 4.420 nan 0.000 0.274 20 P C -0.926 176.446 177.300 0.120 0.000 1.231 20 P CA -0.326 62.841 63.100 0.112 0.000 0.790 20 P CB 0.481 32.273 31.700 0.154 0.000 0.951 21 R N 2.158 122.719 120.500 0.102 0.000 2.288 21 R HA 0.175 4.536 4.340 0.035 0.000 0.330 21 R C -1.298 175.078 176.300 0.127 0.000 1.069 21 R CA -0.108 56.044 56.100 0.087 0.000 0.941 21 R CB -1.183 29.140 30.300 0.038 0.000 0.998 21 R HN 0.454 nan 8.270 nan 0.000 0.452 22 Y N 5.671 125.984 120.300 0.022 0.000 2.331 22 Y HA 0.550 5.121 4.550 0.035 0.000 0.338 22 Y C -0.909 175.001 175.900 0.016 0.000 0.992 22 Y CA -0.930 57.166 58.100 -0.006 0.000 1.121 22 Y CB 0.813 39.277 38.460 0.006 0.000 1.184 22 Y HN 0.545 nan 8.280 nan 0.000 0.469 23 I N 5.067 125.239 120.570 -0.664 0.000 2.582 23 I HA 0.346 4.537 4.170 0.035 0.000 0.292 23 I C -0.915 174.815 176.117 -0.646 0.000 1.066 23 I CA -0.839 60.161 61.300 -0.499 0.000 1.053 23 I CB 2.211 40.077 38.000 -0.224 0.000 1.241 23 I HN 0.562 nan 8.210 nan 0.000 0.421 24 S N 5.279 120.765 115.700 -0.358 0.000 2.647 24 S HA 0.703 5.194 4.470 0.035 0.000 0.300 24 S C -1.101 173.559 174.600 0.102 0.000 1.129 24 S CA -0.457 57.689 58.200 -0.091 0.000 1.029 24 S CB 1.288 64.532 63.200 0.073 0.000 1.007 24 S HN 0.305 nan 8.310 nan 0.000 0.484 25 V N 4.238 124.252 119.914 0.167 0.000 2.409 25 V HA 0.706 4.847 4.120 0.035 0.000 0.291 25 V C 0.912 177.046 176.094 0.067 0.000 1.020 25 V CA -0.654 61.723 62.300 0.128 0.000 0.848 25 V CB 1.349 33.301 31.823 0.214 0.000 0.990 25 V HN 0.944 nan 8.190 nan 0.000 0.430 26 G N 2.944 111.520 108.800 -0.373 0.000 2.377 26 G HA2 0.581 4.561 3.960 0.035 0.000 0.299 26 G HA3 0.581 4.561 3.960 0.035 0.000 0.299 26 G C -1.548 173.132 174.900 -0.367 0.000 1.150 26 G CA -0.196 44.354 45.100 -0.916 0.000 0.847 26 G HN 0.511 nan 8.290 nan 0.000 0.501 27 Y N 0.446 120.831 120.300 0.142 0.000 2.406 27 Y HA 0.426 4.998 4.550 0.036 0.000 0.340 27 Y C -0.242 175.909 175.900 0.417 0.000 0.975 27 Y CA -0.654 57.697 58.100 0.417 0.000 1.056 27 Y CB 2.852 41.536 38.460 0.373 0.000 1.210 27 Y HN 0.363 nan 8.280 nan 0.000 0.448 28 V N 3.373 123.560 119.914 0.453 0.000 2.357 28 V HA 0.213 4.354 4.120 0.035 0.000 0.284 28 V C -0.453 175.797 176.094 0.259 0.000 1.018 28 V CA -0.821 61.578 62.300 0.165 0.000 0.841 28 V CB 1.167 32.921 31.823 -0.115 0.000 0.991 28 V HN 0.902 nan 8.190 nan 0.000 0.437 29 D N 5.242 125.774 120.400 0.220 0.000 2.737 29 D HA -0.218 4.443 4.640 0.035 0.000 0.238 29 D C 0.789 177.252 176.300 0.271 0.000 1.157 29 D CA 1.077 55.205 54.000 0.213 0.000 0.694 29 D CB -0.915 40.027 40.800 0.236 0.000 1.021 29 D HN 0.769 nan 8.370 nan 0.000 0.420 30 N N -1.114 117.773 118.700 0.312 0.000 2.753 30 N HA -0.233 4.528 4.740 0.035 0.000 0.251 30 N C -0.735 175.147 175.510 0.620 0.000 1.097 30 N CA 1.352 54.636 53.050 0.390 0.000 0.786 30 N CB -0.331 38.284 38.487 0.213 0.000 1.137 30 N HN 0.493 nan 8.380 nan 0.000 0.566 31 K N 1.627 122.393 120.400 0.610 0.000 2.450 31 K HA 0.220 4.561 4.320 0.035 0.000 0.257 31 K C -0.511 176.230 176.600 0.235 0.000 0.953 31 K CA -0.309 56.264 56.287 0.475 0.000 0.844 31 K CB 1.076 33.855 32.500 0.464 0.000 1.103 31 K HN 0.214 nan 8.250 nan 0.000 0.429 32 E N 3.923 123.994 120.200 -0.216 0.000 2.415 32 E HA -0.055 4.316 4.350 0.035 0.000 0.260 32 E C 0.067 176.560 176.600 -0.179 0.000 1.016 32 E CA 0.191 56.179 56.400 -0.686 0.000 0.924 32 E CB 0.251 29.544 29.700 -0.677 0.000 0.961 32 E HN 0.513 nan 8.360 nan 0.000 0.459 33 F N 3.890 123.641 119.950 -0.332 0.000 2.747 33 F HA 0.227 4.775 4.527 0.034 0.000 0.305 33 F C -0.284 175.371 175.800 -0.242 0.000 1.065 33 F CA -0.241 57.551 58.000 -0.346 0.000 1.230 33 F CB 0.197 38.981 39.000 -0.360 0.000 1.027 33 F HN 0.131 nan 8.300 nan 0.000 0.607 34 V N -0.417 118.950 119.914 -0.910 0.000 3.078 34 V HA 0.752 4.893 4.120 0.035 0.000 0.311 34 V C -0.986 175.005 176.094 -0.171 0.000 1.138 34 V CA -1.163 60.894 62.300 -0.405 0.000 1.007 34 V CB 1.915 33.514 31.823 -0.372 0.000 1.045 34 V HN 0.490 nan 8.190 nan 0.000 0.432 35 R N 1.667 122.239 120.500 0.119 0.000 2.594 35 R HA 0.661 5.021 4.340 0.035 0.000 0.265 35 R C -2.650 173.655 176.300 0.009 0.000 1.070 35 R CA -0.509 55.628 56.100 0.062 0.000 0.909 35 R CB 2.335 32.597 30.300 -0.064 0.000 1.243 35 R HN 0.907 nan 8.270 nan 0.000 0.455 36 F N 3.242 122.977 119.950 -0.357 0.000 2.556 36 F HA 0.487 5.035 4.527 0.034 0.000 0.314 36 F C -1.431 174.189 175.800 -0.300 0.000 1.106 36 F CA -0.544 57.139 58.000 -0.527 0.000 0.911 36 F CB 1.941 40.270 39.000 -1.118 0.000 1.190 36 F HN 0.469 nan 8.300 nan 0.000 0.448 37 D N 2.815 122.719 120.400 -0.826 0.000 2.788 37 D HA 0.153 4.813 4.640 0.035 0.000 0.247 37 D C 0.414 176.339 176.300 -0.624 0.000 1.236 37 D CA -0.009 53.691 54.000 -0.501 0.000 0.898 37 D CB 2.327 42.935 40.800 -0.320 0.000 1.401 37 D HN 0.615 nan 8.370 nan 0.000 0.549 38 S N 2.495 118.060 115.700 -0.224 0.000 2.447 38 S HA -0.136 4.354 4.470 0.035 0.000 0.233 38 S C 0.819 175.356 174.600 -0.105 0.000 1.006 38 S CA 0.892 59.051 58.200 -0.069 0.000 0.957 38 S CB 0.139 63.443 63.200 0.173 0.000 0.773 38 S HN 0.365 nan 8.310 nan 0.000 0.507 39 D N 1.798 122.127 120.400 -0.119 0.000 2.349 39 D HA 0.470 5.131 4.640 0.035 0.000 0.214 39 D C 0.694 176.921 176.300 -0.121 0.000 1.063 39 D CA 0.368 54.312 54.000 -0.092 0.000 0.847 39 D CB 0.280 41.043 40.800 -0.062 0.000 0.933 39 D HN 0.593 nan 8.370 nan 0.000 0.513 40 A N 0.691 123.400 122.820 -0.186 0.000 2.520 40 A HA -0.018 4.323 4.320 0.035 0.000 0.235 40 A C 1.439 178.941 177.584 -0.137 0.000 1.065 40 A CA -0.001 51.928 52.037 -0.179 0.000 0.764 40 A CB 0.350 19.198 19.000 -0.252 0.000 1.002 40 A HN 0.098 nan 8.150 nan 0.000 0.502 41 E N 0.869 121.006 120.200 -0.106 0.000 2.086 41 E HA -0.208 4.162 4.350 0.035 0.000 0.200 41 E C 0.619 177.172 176.600 -0.078 0.000 1.012 41 E CA 1.442 57.794 56.400 -0.079 0.000 0.812 41 E CB 0.034 29.695 29.700 -0.066 0.000 0.743 41 E HN 0.738 nan 8.360 nan 0.000 0.453 42 N N 0.817 119.461 118.700 -0.094 0.000 2.706 42 N HA 0.145 4.906 4.740 0.035 0.000 0.240 42 N C -2.776 172.658 175.510 -0.127 0.000 1.039 42 N CA -1.792 51.209 53.050 -0.082 0.000 0.888 42 N CB 1.044 39.493 38.487 -0.063 0.000 1.128 42 N HN -0.188 nan 8.380 nan 0.000 0.512 43 P HA 0.046 nan 4.420 nan 0.000 0.263 43 P C -0.868 176.327 177.300 -0.174 0.000 1.247 43 P CA 0.376 63.289 63.100 -0.311 0.000 0.876 43 P CB 0.029 31.596 31.700 -0.222 0.000 0.928 44 R N 1.697 122.059 120.500 -0.229 0.000 2.692 44 R HA 0.370 4.731 4.340 0.035 0.000 0.269 44 R C -1.330 175.073 176.300 0.172 0.000 1.030 44 R CA -0.997 55.198 56.100 0.157 0.000 0.882 44 R CB 0.441 30.827 30.300 0.143 0.000 1.250 44 R HN -0.027 nan 8.270 nan 0.000 0.465 45 Y N 1.795 122.360 120.300 0.443 0.000 2.605 45 Y HA 0.087 4.658 4.550 0.034 0.000 0.336 45 Y C 0.231 176.196 175.900 0.108 0.000 1.111 45 Y CA 0.808 59.129 58.100 0.368 0.000 1.422 45 Y CB 0.593 39.324 38.460 0.452 0.000 1.193 45 Y HN 0.332 nan 8.280 nan 0.000 0.526 46 E N 6.438 126.691 120.200 0.089 0.000 2.214 46 E HA 0.321 4.692 4.350 0.035 0.000 0.274 46 E C -2.505 173.998 176.600 -0.161 0.000 0.977 46 E CA -2.231 54.036 56.400 -0.221 0.000 0.827 46 E CB 1.152 30.737 29.700 -0.192 0.000 1.130 46 E HN 0.308 nan 8.360 nan 0.000 0.394 47 P HA 0.198 nan 4.420 nan 0.000 0.272 47 P C 0.156 177.378 177.300 -0.129 0.000 1.223 47 P CA -0.238 62.818 63.100 -0.073 0.000 0.784 47 P CB 1.033 32.691 31.700 -0.071 0.000 0.923 48 R N 0.093 120.502 120.500 -0.151 0.000 2.549 48 R HA 0.490 4.851 4.340 0.035 0.000 0.361 48 R C -0.036 176.143 176.300 -0.202 0.000 0.969 48 R CA -0.195 55.803 56.100 -0.170 0.000 1.158 48 R CB 0.831 31.023 30.300 -0.180 0.000 1.456 48 R HN 0.573 nan 8.270 nan 0.000 0.540 49 A N 1.153 123.781 122.820 -0.320 0.000 2.475 49 A HA 0.601 4.942 4.320 0.035 0.000 0.301 49 A C -2.103 175.213 177.584 -0.447 0.000 1.059 49 A CA -1.213 50.554 52.037 -0.451 0.000 0.710 49 A CB 1.869 20.349 19.000 -0.866 0.000 1.288 49 A HN -0.186 nan 8.150 nan 0.000 0.408 50 P HA -0.135 nan 4.420 nan 0.000 0.217 50 P C 1.261 178.549 177.300 -0.019 0.000 1.150 50 P CA 1.449 64.503 63.100 -0.077 0.000 0.832 50 P CB -0.191 31.531 31.700 0.037 0.000 0.787 51 W N -1.399 119.949 121.300 0.079 0.000 2.848 51 W HA 0.110 4.791 4.660 0.034 0.000 0.241 51 W C 0.830 177.417 176.519 0.112 0.000 1.289 51 W CA 0.004 57.398 57.345 0.083 0.000 1.396 51 W CB -1.330 28.170 29.460 0.067 0.000 1.138 51 W HN -0.126 nan 8.180 nan 0.000 0.677 52 M N 1.108 120.599 119.600 -0.182 0.000 2.502 52 M HA 0.039 4.539 4.480 0.035 0.000 0.243 52 M C 1.253 177.689 176.300 0.227 0.000 1.130 52 M CA 0.706 56.008 55.300 0.002 0.000 1.055 52 M CB -0.611 31.936 32.600 -0.088 0.000 1.457 52 M HN 0.117 nan 8.290 nan 0.000 0.488 53 E N 0.745 121.040 120.200 0.159 0.000 2.418 53 E HA -0.156 4.215 4.350 0.035 0.000 0.197 53 E C 1.454 178.174 176.600 0.201 0.000 1.026 53 E CA 0.470 56.982 56.400 0.187 0.000 0.862 53 E CB 0.053 29.809 29.700 0.095 0.000 0.799 53 E HN 0.637 nan 8.360 nan 0.000 0.518 54 Q N 0.731 120.638 119.800 0.179 0.000 2.280 54 Q HA 0.105 4.465 4.340 0.035 0.000 0.202 54 Q C -0.151 175.920 176.000 0.118 0.000 0.903 54 Q CA 0.115 56.005 55.803 0.145 0.000 0.948 54 Q CB 0.324 29.141 28.738 0.131 0.000 1.058 54 Q HN -0.005 nan 8.270 nan 0.000 0.493 55 E N 1.340 121.611 120.200 0.119 0.000 2.266 55 E HA 0.326 4.697 4.350 0.035 0.000 0.277 55 E C 0.051 176.744 176.600 0.155 0.000 1.018 55 E CA -0.155 56.230 56.400 -0.025 0.000 0.840 55 E CB 1.528 30.922 29.700 -0.510 0.000 1.082 55 E HN 0.378 nan 8.360 nan 0.000 0.395 56 G N 2.213 111.089 108.800 0.126 0.000 2.588 56 G HA2 0.187 4.167 3.960 0.035 0.000 0.281 56 G HA3 0.187 4.167 3.960 0.035 0.000 0.281 56 G C -1.678 173.406 174.900 0.306 0.000 1.236 56 G CA -0.915 44.309 45.100 0.207 0.000 0.969 56 G HN 0.273 nan 8.290 nan 0.000 0.504 57 P HA -0.032 nan 4.420 nan 0.000 0.217 57 P C 1.391 178.852 177.300 0.269 0.000 1.150 57 P CA 1.077 64.371 63.100 0.323 0.000 0.832 57 P CB 0.249 32.074 31.700 0.208 0.000 0.787 58 E N -1.639 118.677 120.200 0.193 0.000 2.118 58 E HA -0.224 4.147 4.350 0.035 0.000 0.195 58 E C 1.924 178.597 176.600 0.122 0.000 0.992 58 E CA 1.051 57.538 56.400 0.145 0.000 0.804 58 E CB -1.012 28.764 29.700 0.127 0.000 0.741 58 E HN 0.348 nan 8.360 nan 0.000 0.458 59 Y N -0.723 119.562 120.300 -0.025 0.000 2.114 59 Y HA -0.244 4.326 4.550 0.034 0.000 0.284 59 Y C 1.627 177.411 175.900 -0.194 0.000 1.143 59 Y CA 1.735 59.721 58.100 -0.191 0.000 1.135 59 Y CB -0.402 37.839 38.460 -0.365 0.000 0.980 59 Y HN 0.083 nan 8.280 nan 0.000 0.499 60 W N 1.214 122.625 121.300 0.185 0.000 2.402 60 W HA -0.123 4.558 4.660 0.034 0.000 0.286 60 W C 2.416 178.961 176.519 0.042 0.000 1.221 60 W CA 1.278 58.688 57.345 0.109 0.000 1.257 60 W CB -0.262 29.313 29.460 0.193 0.000 1.120 60 W HN 0.347 nan 8.180 nan 0.000 0.551 61 E N 0.458 120.800 120.200 0.236 0.000 2.158 61 E HA -0.125 4.246 4.350 0.035 0.000 0.191 61 E C 2.184 178.808 176.600 0.041 0.000 0.982 61 E CA 0.566 57.051 56.400 0.143 0.000 0.823 61 E CB -0.588 29.187 29.700 0.125 0.000 0.766 61 E HN 0.240 nan 8.360 nan 0.000 0.468 62 R N 0.725 121.197 120.500 -0.048 0.000 2.073 62 R HA -0.120 4.240 4.340 0.035 0.000 0.234 62 R C 2.065 178.243 176.300 -0.202 0.000 1.134 62 R CA 1.599 57.619 56.100 -0.134 0.000 0.952 62 R CB 0.064 30.245 30.300 -0.198 0.000 0.850 62 R HN 0.197 nan 8.270 nan 0.000 0.433 63 E N -0.435 119.578 120.200 -0.312 0.000 2.072 63 E HA -0.100 4.271 4.350 0.035 0.000 0.190 63 E C 1.981 178.608 176.600 0.046 0.000 0.982 63 E CA 1.455 57.656 56.400 -0.333 0.000 0.803 63 E CB -0.375 28.937 29.700 -0.647 0.000 0.755 63 E HN 0.311 nan 8.360 nan 0.000 0.453 64 T N 1.523 116.204 114.554 0.211 0.000 2.746 64 T HA -0.201 4.170 4.350 0.035 0.000 0.267 64 T C 1.945 176.687 174.700 0.070 0.000 1.039 64 T CA 1.726 63.990 62.100 0.274 0.000 1.142 64 T CB -0.161 68.891 68.868 0.308 0.000 0.866 64 T HN 0.073 nan 8.240 nan 0.000 0.444 65 Q N 1.069 120.890 119.800 0.034 0.000 2.124 65 Q HA -0.036 4.325 4.340 0.035 0.000 0.202 65 Q C 2.158 178.120 176.000 -0.064 0.000 0.977 65 Q CA 1.555 57.352 55.803 -0.010 0.000 0.850 65 Q CB -0.104 28.629 28.738 -0.008 0.000 0.901 65 Q HN 0.394 nan 8.270 nan 0.000 0.429 66 K N -0.655 119.692 120.400 -0.088 0.000 2.057 66 K HA -0.110 4.230 4.320 0.035 0.000 0.207 66 K C 2.008 178.512 176.600 -0.159 0.000 1.049 66 K CA 1.056 57.270 56.287 -0.123 0.000 0.931 66 K CB -0.242 32.160 32.500 -0.163 0.000 0.714 66 K HN 0.296 nan 8.250 nan 0.000 0.440 67 A N 1.806 124.497 122.820 -0.215 0.000 1.933 67 A HA -0.209 4.132 4.320 0.035 0.000 0.218 67 A C 1.840 179.080 177.584 -0.573 0.000 1.175 67 A CA 1.579 53.273 52.037 -0.573 0.000 0.628 67 A CB -0.281 17.789 19.000 -1.551 0.000 0.814 67 A HN 0.220 nan 8.150 nan 0.000 0.444 68 K N -0.836 119.370 120.400 -0.324 0.000 2.148 68 K HA -0.061 4.280 4.320 0.035 0.000 0.204 68 K C 2.040 178.565 176.600 -0.126 0.000 1.050 68 K CA 0.934 57.129 56.287 -0.153 0.000 0.942 68 K CB -0.332 32.148 32.500 -0.033 0.000 0.724 68 K HN 0.470 nan 8.250 nan 0.000 0.446 69 G N 0.918 109.649 108.800 -0.114 0.000 2.421 69 G HA2 -0.213 3.768 3.960 0.035 0.000 0.217 69 G HA3 -0.213 3.768 3.960 0.035 0.000 0.217 69 G C 1.405 176.294 174.900 -0.018 0.000 1.143 69 G CA 0.212 45.281 45.100 -0.051 0.000 0.784 69 G HN 0.141 nan 8.290 nan 0.000 0.541 70 Q N 0.438 120.166 119.800 -0.121 0.000 2.119 70 Q HA -0.035 4.326 4.340 0.035 0.000 0.201 70 Q C 2.361 178.303 176.000 -0.096 0.000 0.972 70 Q CA 0.871 56.643 55.803 -0.052 0.000 0.847 70 Q CB -0.250 28.389 28.738 -0.165 0.000 0.903 70 Q HN 0.625 nan 8.270 nan 0.000 0.433 71 E N 0.484 120.407 120.200 -0.462 0.000 2.033 71 E HA -0.220 4.151 4.350 0.035 0.000 0.199 71 E C 2.055 178.676 176.600 0.035 0.000 1.011 71 E CA 1.039 57.244 56.400 -0.325 0.000 0.815 71 E CB 0.075 29.643 29.700 -0.220 0.000 0.755 71 E HN 0.289 nan 8.360 nan 0.000 0.451 72 Q N -0.409 119.420 119.800 0.048 0.000 2.135 72 Q HA -0.199 4.162 4.340 0.035 0.000 0.204 72 Q C 1.793 177.878 176.000 0.143 0.000 0.981 72 Q CA 1.205 57.056 55.803 0.081 0.000 0.856 72 Q CB -0.519 28.250 28.738 0.051 0.000 0.902 72 Q HN 0.469 nan 8.270 nan 0.000 0.425 73 W N 0.166 121.490 121.300 0.041 0.000 2.355 73 W HA -0.198 4.483 4.660 0.034 0.000 0.309 73 W C 1.701 178.246 176.519 0.044 0.000 1.206 73 W CA 1.210 58.580 57.345 0.043 0.000 1.284 73 W CB -0.346 29.157 29.460 0.071 0.000 1.145 73 W HN 0.042 nan 8.180 nan 0.000 0.502 74 F N 0.484 120.666 119.950 0.387 0.000 2.146 74 F HA -0.103 4.445 4.527 0.034 0.000 0.298 74 F C 2.575 178.412 175.800 0.062 0.000 1.096 74 F CA 1.819 59.998 58.000 0.297 0.000 1.275 74 F CB -0.871 38.365 39.000 0.394 0.000 1.008 74 F HN -0.258 nan 8.300 nan 0.000 0.480 75 R N -0.163 120.464 120.500 0.212 0.000 2.073 75 R HA -0.134 4.226 4.340 0.035 0.000 0.234 75 R C 2.165 178.441 176.300 -0.040 0.000 1.134 75 R CA 1.695 57.847 56.100 0.086 0.000 0.952 75 R CB -1.034 29.306 30.300 0.068 0.000 0.850 75 R HN 0.184 nan 8.270 nan 0.000 0.433 76 V N 0.662 120.509 119.914 -0.111 0.000 2.407 76 V HA -0.215 3.926 4.120 0.035 0.000 0.248 76 V C 2.272 178.167 176.094 -0.331 0.000 1.055 76 V CA 1.820 63.995 62.300 -0.209 0.000 1.049 76 V CB -0.335 31.350 31.823 -0.230 0.000 0.662 76 V HN 0.292 nan 8.190 nan 0.000 0.455 77 S N 0.080 115.502 115.700 -0.463 0.000 2.356 77 S HA -0.107 4.383 4.470 0.035 0.000 0.223 77 S C 1.926 176.275 174.600 -0.419 0.000 1.032 77 S CA 1.432 59.276 58.200 -0.592 0.000 1.005 77 S CB -0.379 62.279 63.200 -0.904 0.000 0.867 77 S HN 0.455 nan 8.310 nan 0.000 0.449 78 L N 0.986 122.073 121.223 -0.227 0.000 2.127 78 L HA -0.115 4.246 4.340 0.035 0.000 0.211 78 L C 2.723 179.482 176.870 -0.185 0.000 1.089 78 L CA 1.170 55.938 54.840 -0.120 0.000 0.757 78 L CB -0.337 41.758 42.059 0.060 0.000 0.899 78 L HN 0.247 nan 8.230 nan 0.000 0.434 79 R N -0.052 120.327 120.500 -0.201 0.000 2.073 79 R HA -0.126 4.234 4.340 0.035 0.000 0.229 79 R C 2.082 178.181 176.300 -0.335 0.000 1.120 79 R CA 1.400 57.374 56.100 -0.209 0.000 0.967 79 R CB -0.004 30.197 30.300 -0.166 0.000 0.862 79 R HN 0.376 nan 8.270 nan 0.000 0.436 80 N N 0.841 119.265 118.700 -0.460 0.000 2.106 80 N HA -0.141 4.620 4.740 0.035 0.000 0.188 80 N C 1.843 176.688 175.510 -1.109 0.000 1.029 80 N CA 1.128 53.723 53.050 -0.759 0.000 0.848 80 N CB -0.325 37.725 38.487 -0.728 0.000 1.007 80 N HN 0.198 nan 8.380 nan 0.000 0.423 81 L N 0.090 120.834 121.223 -0.797 0.000 2.127 81 L HA -0.133 4.227 4.340 0.035 0.000 0.211 81 L C 2.113 178.786 176.870 -0.329 0.000 1.089 81 L CA 0.489 54.967 54.840 -0.605 0.000 0.757 81 L CB -0.376 41.130 42.059 -0.921 0.000 0.899 81 L HN 0.120 nan 8.230 nan 0.000 0.434 82 L N 0.040 121.069 121.223 -0.323 0.000 2.042 82 L HA -0.138 4.223 4.340 0.035 0.000 0.210 82 L C 2.398 179.187 176.870 -0.134 0.000 1.076 82 L CA 2.106 56.831 54.840 -0.190 0.000 0.749 82 L CB -0.971 40.981 42.059 -0.179 0.000 0.893 82 L HN 0.189 nan 8.230 nan 0.000 0.432 83 G N -2.368 106.285 108.800 -0.245 0.000 2.403 83 G HA2 -0.254 3.727 3.960 0.035 0.000 0.216 83 G HA3 -0.254 3.727 3.960 0.035 0.000 0.216 83 G C 1.277 176.130 174.900 -0.077 0.000 1.154 83 G CA 0.564 45.557 45.100 -0.179 0.000 0.784 83 G HN 0.350 nan 8.290 nan 0.000 0.538 84 Y N -0.072 120.148 120.300 -0.132 0.000 2.200 84 Y HA 0.011 4.582 4.550 0.034 0.000 0.290 84 Y C 2.067 177.796 175.900 -0.286 0.000 1.137 84 Y CA 0.074 58.028 58.100 -0.244 0.000 1.163 84 Y CB -0.835 37.410 38.460 -0.358 0.000 0.988 84 Y HN 0.294 nan 8.280 nan 0.000 0.518 85 Y N 0.381 120.738 120.300 0.094 0.000 2.461 85 Y HA 0.111 4.682 4.550 0.034 0.000 0.277 85 Y C 0.402 176.331 175.900 0.047 0.000 1.182 85 Y CA -0.286 57.862 58.100 0.080 0.000 1.276 85 Y CB -0.560 37.971 38.460 0.118 0.000 1.087 85 Y HN 0.146 nan 8.280 nan 0.000 0.519 86 N N 1.071 119.842 118.700 0.119 0.000 2.721 86 N HA -0.239 4.522 4.740 0.035 0.000 0.249 86 N C -0.660 174.899 175.510 0.081 0.000 1.072 86 N CA 0.726 53.818 53.050 0.071 0.000 0.710 86 N CB -1.280 37.242 38.487 0.058 0.000 0.993 86 N HN 0.561 nan 8.380 nan 0.000 0.547 87 Q N 0.389 120.239 119.800 0.085 0.000 2.299 87 Q HA 0.304 4.665 4.340 0.035 0.000 0.246 87 Q C 0.473 176.508 176.000 0.058 0.000 0.935 87 Q CA -0.299 55.553 55.803 0.081 0.000 0.887 87 Q CB 0.763 29.527 28.738 0.044 0.000 1.223 87 Q HN 0.367 nan 8.270 nan 0.000 0.439 88 S N 0.545 116.294 115.700 0.082 0.000 2.531 88 S HA 0.458 4.949 4.470 0.035 0.000 0.279 88 S C -0.034 174.620 174.600 0.090 0.000 1.305 88 S CA -0.928 57.313 58.200 0.068 0.000 1.058 88 S CB 1.019 64.257 63.200 0.063 0.000 0.899 88 S HN 0.638 nan 8.310 nan 0.000 0.493 89 A N 2.535 125.390 122.820 0.058 0.000 2.407 89 A HA 0.651 4.992 4.320 0.035 0.000 0.248 89 A C 1.428 179.054 177.584 0.071 0.000 1.082 89 A CA -0.025 52.049 52.037 0.063 0.000 0.785 89 A CB -0.661 18.356 19.000 0.027 0.000 1.020 89 A HN 2.254 nan 8.150 nan 0.000 0.489 90 G N 0.493 109.344 108.800 0.084 0.000 2.253 90 G HA2 0.037 4.018 3.960 0.035 0.000 0.209 90 G HA3 0.037 4.018 3.960 0.035 0.000 0.209 90 G C 0.898 175.831 174.900 0.055 0.000 0.997 90 G CA 0.350 45.486 45.100 0.060 0.000 0.640 90 G HN 1.801 nan 8.290 nan 0.000 0.496 91 G N -0.107 108.750 108.800 0.094 0.000 2.553 91 G HA2 0.495 4.475 3.960 0.035 0.000 0.278 91 G HA3 0.495 4.475 3.960 0.035 0.000 0.278 91 G C 0.136 174.946 174.900 -0.151 0.000 1.349 91 G CA 0.829 45.904 45.100 -0.041 0.000 1.037 91 G HN 1.199 nan 8.290 nan 0.000 0.508 92 S N -0.471 114.982 115.700 -0.412 0.000 2.640 92 S HA 0.523 5.014 4.470 0.035 0.000 0.320 92 S C -0.819 173.465 174.600 -0.525 0.000 1.097 92 S CA -0.783 57.235 58.200 -0.304 0.000 1.092 92 S CB -0.111 62.986 63.200 -0.172 0.000 0.988 92 S HN 0.548 nan 8.310 nan 0.000 0.470 93 H N 2.009 121.070 119.070 -0.014 0.000 2.797 93 H HA 0.506 5.083 4.556 0.034 0.000 0.372 93 H C -0.646 174.666 175.328 -0.027 0.000 1.168 93 H CA -0.702 55.302 56.048 -0.073 0.000 1.163 93 H CB 2.011 31.758 29.762 -0.026 0.000 1.778 93 H HN 0.420 nan 8.280 nan 0.000 0.551 94 T N 2.358 116.923 114.554 0.019 0.000 2.824 94 T HA 0.329 4.699 4.350 0.035 0.000 0.282 94 T C -0.676 174.128 174.700 0.173 0.000 0.993 94 T CA -0.634 61.516 62.100 0.084 0.000 0.967 94 T CB 1.397 70.282 68.868 0.028 0.000 0.960 94 T HN 0.202 nan 8.240 nan 0.000 0.441 95 L N 3.596 125.020 121.223 0.335 0.000 2.356 95 L HA 0.588 4.949 4.340 0.035 0.000 0.277 95 L C -0.831 176.361 176.870 0.537 0.000 0.996 95 L CA -0.177 54.941 54.840 0.463 0.000 0.822 95 L CB 1.667 44.023 42.059 0.495 0.000 1.256 95 L HN 0.634 nan 8.230 nan 0.000 0.413 96 Q N 3.510 123.604 119.800 0.490 0.000 2.387 96 Q HA 0.615 4.976 4.340 0.035 0.000 0.273 96 Q C -1.495 174.802 176.000 0.495 0.000 1.089 96 Q CA -0.689 55.389 55.803 0.458 0.000 0.824 96 Q CB 2.753 31.668 28.738 0.295 0.000 1.367 96 Q HN 0.648 nan 8.270 nan 0.000 0.443 97 Q N 2.047 122.089 119.800 0.403 0.000 2.331 97 Q HA 0.564 4.925 4.340 0.035 0.000 0.272 97 Q C -1.837 174.181 176.000 0.030 0.000 1.062 97 Q CA -0.516 55.338 55.803 0.086 0.000 0.806 97 Q CB 2.057 30.886 28.738 0.152 0.000 1.312 97 Q HN 0.654 nan 8.270 nan 0.000 0.431 98 M N 3.163 122.689 119.600 -0.124 0.000 2.067 98 M HA 0.427 4.928 4.480 0.035 0.000 0.286 98 M C -1.699 174.515 176.300 -0.143 0.000 0.922 98 M CA -0.223 55.002 55.300 -0.125 0.000 0.937 98 M CB 1.750 34.314 32.600 -0.061 0.000 1.550 98 M HN 0.655 nan 8.290 nan 0.000 0.433 99 S N 2.255 117.897 115.700 -0.095 0.000 2.578 99 S HA 1.031 5.522 4.470 0.035 0.000 0.301 99 S C -0.054 174.607 174.600 0.100 0.000 1.091 99 S CA -0.572 57.646 58.200 0.030 0.000 1.032 99 S CB 2.102 65.340 63.200 0.063 0.000 1.064 99 S HN 0.957 nan 8.310 nan 0.000 0.508 100 G N -0.328 108.597 108.800 0.209 0.000 2.315 100 G HA2 0.471 4.452 3.960 0.035 0.000 0.294 100 G HA3 0.471 4.452 3.960 0.035 0.000 0.294 100 G C -1.849 173.205 174.900 0.255 0.000 1.300 100 G CA -0.479 44.745 45.100 0.205 0.000 0.843 100 G HN 0.888 nan 8.290 nan 0.000 0.527 101 c N -0.252 118.472 118.600 0.207 0.000 2.985 101 c HA 0.780 5.371 4.570 0.035 0.000 0.314 101 c C -1.494 172.693 174.090 0.161 0.000 1.215 101 c CA -0.920 55.501 56.329 0.154 0.000 1.414 101 c CB 1.994 44.514 42.510 0.017 0.000 1.842 101 c HN 0.709 nan 8.230 nan 0.000 0.477 102 D N 1.935 122.426 120.400 0.151 0.000 2.391 102 D HA 0.620 5.281 4.640 0.035 0.000 0.245 102 D C -0.757 175.571 176.300 0.046 0.000 1.069 102 D CA -0.052 54.017 54.000 0.116 0.000 0.831 102 D CB 1.442 42.348 40.800 0.177 0.000 1.204 102 D HN 0.364 nan 8.370 nan 0.000 0.503 103 L N 1.435 122.675 121.223 0.028 0.000 2.322 103 L HA 0.581 4.942 4.340 0.035 0.000 0.279 103 L C 1.488 178.397 176.870 0.066 0.000 1.036 103 L CA -0.772 54.089 54.840 0.036 0.000 0.807 103 L CB 1.613 43.660 42.059 -0.019 0.000 1.226 103 L HN 0.336 nan 8.230 nan 0.000 0.433 104 G N 0.696 109.558 108.800 0.103 0.000 2.514 104 G HA2 0.117 4.098 3.960 0.035 0.000 0.245 104 G HA3 0.117 4.098 3.960 0.035 0.000 0.245 104 G C 0.757 175.778 174.900 0.202 0.000 1.488 104 G CA -0.127 45.039 45.100 0.109 0.000 1.063 104 G HN 0.637 nan 8.290 nan 0.000 0.557 105 S N 0.449 116.258 115.700 0.180 0.000 2.439 105 S HA -0.039 4.452 4.470 0.035 0.000 0.224 105 S C 1.796 176.547 174.600 0.252 0.000 1.029 105 S CA 1.088 59.428 58.200 0.233 0.000 0.946 105 S CB -0.089 63.171 63.200 0.100 0.000 0.797 105 S HN 0.745 nan 8.310 nan 0.000 0.504 106 D N -0.211 120.293 120.400 0.175 0.000 2.378 106 D HA -0.142 4.519 4.640 0.035 0.000 0.227 106 D C -0.431 176.024 176.300 0.258 0.000 1.012 106 D CA 0.038 54.107 54.000 0.115 0.000 0.905 106 D CB -0.576 40.265 40.800 0.069 0.000 0.895 106 D HN 0.375 nan 8.370 nan 0.000 0.532 107 W N 1.101 122.435 121.300 0.057 0.000 5.158 107 W HA -0.212 4.468 4.660 0.034 0.000 0.393 107 W C -0.287 176.355 176.519 0.205 0.000 1.508 107 W CA -0.449 56.977 57.345 0.135 0.000 0.901 107 W CB -2.244 27.218 29.460 0.003 0.000 2.676 107 W HN 0.044 nan 8.180 nan 0.000 1.392 108 R N 0.049 120.720 120.500 0.284 0.000 2.888 108 R HA 0.634 4.995 4.340 0.035 0.000 0.266 108 R C -0.134 176.221 176.300 0.093 0.000 1.020 108 R CA -1.707 54.495 56.100 0.171 0.000 0.963 108 R CB 0.667 31.035 30.300 0.113 0.000 1.197 108 R HN -0.030 nan 8.270 nan 0.000 0.481 109 L N 1.551 122.796 121.223 0.038 0.000 2.525 109 L HA 0.039 4.400 4.340 0.035 0.000 0.278 109 L C 0.714 177.585 176.870 0.002 0.000 1.218 109 L CA 0.755 55.593 54.840 -0.002 0.000 0.878 109 L CB 0.161 42.201 42.059 -0.032 0.000 1.127 109 L HN 0.738 nan 8.230 nan 0.000 0.492 110 L N 3.336 124.555 121.223 -0.006 0.000 2.638 110 L HA 0.392 4.753 4.340 0.035 0.000 0.195 110 L C 0.434 177.272 176.870 -0.053 0.000 1.065 110 L CA -0.178 54.656 54.840 -0.010 0.000 0.859 110 L CB 0.200 42.269 42.059 0.016 0.000 1.269 110 L HN 0.582 nan 8.230 nan 0.000 0.484 111 R N -0.220 120.234 120.500 -0.076 0.000 2.604 111 R HA 0.453 4.814 4.340 0.035 0.000 0.281 111 R C -0.938 175.198 176.300 -0.274 0.000 1.020 111 R CA -0.336 55.626 56.100 -0.230 0.000 0.899 111 R CB 2.039 32.125 30.300 -0.357 0.000 1.205 111 R HN 0.215 nan 8.270 nan 0.000 0.450 112 G N 2.005 110.611 108.800 -0.323 0.000 2.367 112 G HA2 0.504 4.485 3.960 0.035 0.000 0.314 112 G HA3 0.504 4.485 3.960 0.035 0.000 0.314 112 G C -1.309 173.344 174.900 -0.412 0.000 1.130 112 G CA -0.143 44.819 45.100 -0.230 0.000 0.864 112 G HN 0.389 nan 8.290 nan 0.000 0.486 113 Y N 1.064 121.359 120.300 -0.009 0.000 2.391 113 Y HA 0.612 5.182 4.550 0.033 0.000 0.341 113 Y C -0.247 175.640 175.900 -0.022 0.000 0.965 113 Y CA -1.143 56.947 58.100 -0.017 0.000 1.067 113 Y CB 2.638 41.087 38.460 -0.019 0.000 1.199 113 Y HN 0.326 nan 8.280 nan 0.000 0.450 114 L N 5.353 126.631 121.223 0.092 0.000 2.661 114 L HA 0.408 4.769 4.340 0.035 0.000 0.263 114 L C -1.635 175.258 176.870 0.037 0.000 0.956 114 L CA -0.319 54.512 54.840 -0.016 0.000 0.918 114 L CB 1.637 43.650 42.059 -0.078 0.000 1.280 114 L HN 0.995 nan 8.230 nan 0.000 0.416 115 Q N 3.278 123.012 119.800 -0.111 0.000 2.527 115 Q HA 0.665 5.026 4.340 0.035 0.000 0.280 115 Q C -2.032 173.843 176.000 -0.208 0.000 0.977 115 Q CA -0.805 55.027 55.803 0.048 0.000 0.837 115 Q CB 2.412 31.238 28.738 0.146 0.000 1.454 115 Q HN 0.328 nan 8.270 nan 0.000 0.387 116 F N 0.120 120.252 119.950 0.304 0.000 2.593 116 F HA 0.932 5.480 4.527 0.035 0.000 0.320 116 F C -0.455 175.534 175.800 0.315 0.000 1.060 116 F CA -0.711 57.474 58.000 0.309 0.000 0.940 116 F CB 2.656 41.856 39.000 0.334 0.000 1.268 116 F HN 0.832 nan 8.300 nan 0.000 0.475 117 A N 1.258 124.372 122.820 0.490 0.000 2.520 117 A HA 0.675 5.016 4.320 0.035 0.000 0.298 117 A C -2.477 175.340 177.584 0.387 0.000 1.051 117 A CA -0.575 51.699 52.037 0.396 0.000 0.690 117 A CB 1.149 20.317 19.000 0.279 0.000 1.281 117 A HN 0.669 nan 8.150 nan 0.000 0.402 118 Y N 1.636 122.047 120.300 0.185 0.000 2.364 118 Y HA 0.457 5.028 4.550 0.034 0.000 0.340 118 Y C 0.529 176.462 175.900 0.056 0.000 0.975 118 Y CA -0.646 57.500 58.100 0.076 0.000 1.089 118 Y CB 1.163 39.614 38.460 -0.016 0.000 1.192 118 Y HN 0.911 nan 8.280 nan 0.000 0.454 119 E N 3.549 123.507 120.200 -0.403 0.000 2.539 119 E HA -0.262 4.109 4.350 0.035 0.000 0.253 119 E C 1.071 177.620 176.600 -0.086 0.000 1.145 119 E CA 1.214 57.433 56.400 -0.302 0.000 0.738 119 E CB -1.755 27.711 29.700 -0.390 0.000 1.308 119 E HN 1.286 nan 8.360 nan 0.000 0.409 120 G N -0.207 108.596 108.800 0.005 0.000 2.162 120 G HA2 -0.383 3.598 3.960 0.035 0.000 0.260 120 G HA3 -0.383 3.598 3.960 0.035 0.000 0.260 120 G C 0.278 175.221 174.900 0.072 0.000 0.976 120 G CA 0.861 45.990 45.100 0.047 0.000 0.655 120 G HN 0.362 nan 8.290 nan 0.000 0.533 121 R N 0.170 120.728 120.500 0.096 0.000 2.778 121 R HA 0.482 4.842 4.340 0.035 0.000 0.277 121 R C -0.602 175.816 176.300 0.197 0.000 0.977 121 R CA -1.080 55.094 56.100 0.123 0.000 0.950 121 R CB 0.904 31.266 30.300 0.103 0.000 1.165 121 R HN 0.088 nan 8.270 nan 0.000 0.474 122 D N 1.199 121.711 120.400 0.186 0.000 2.629 122 D HA -0.153 4.508 4.640 0.035 0.000 0.228 122 D C -0.179 176.303 176.300 0.303 0.000 1.127 122 D CA 1.016 55.151 54.000 0.226 0.000 0.855 122 D CB 0.427 41.325 40.800 0.163 0.000 1.180 122 D HN 0.478 nan 8.370 nan 0.000 0.484 123 Y N 2.145 122.574 120.300 0.214 0.000 2.891 123 Y HA 0.401 4.972 4.550 0.034 0.000 0.228 123 Y C 0.126 176.112 175.900 0.144 0.000 1.000 123 Y CA -0.047 58.166 58.100 0.189 0.000 1.491 123 Y CB 0.627 39.214 38.460 0.211 0.000 1.394 123 Y HN 0.418 nan 8.280 nan 0.000 0.477 124 I N 0.822 121.592 120.570 0.333 0.000 2.802 124 I HA 0.677 4.868 4.170 0.035 0.000 0.298 124 I C -1.827 174.591 176.117 0.502 0.000 1.176 124 I CA -1.067 60.385 61.300 0.253 0.000 1.025 124 I CB 2.151 40.184 38.000 0.054 0.000 1.243 124 I HN 0.223 nan 8.210 nan 0.000 0.424 125 A N 6.201 129.317 122.820 0.493 0.000 2.488 125 A HA 0.613 4.953 4.320 0.035 0.000 0.298 125 A C -1.739 176.088 177.584 0.405 0.000 1.044 125 A CA -0.494 51.810 52.037 0.445 0.000 0.693 125 A CB 1.602 20.761 19.000 0.264 0.000 1.272 125 A HN 0.597 nan 8.150 nan 0.000 0.402 126 L N 2.477 123.812 121.223 0.187 0.000 2.410 126 L HA 0.269 4.630 4.340 0.035 0.000 0.273 126 L C 0.121 176.886 176.870 -0.175 0.000 1.144 126 L CA 0.052 54.696 54.840 -0.327 0.000 0.863 126 L CB 0.020 41.761 42.059 -0.530 0.000 1.140 126 L HN 0.721 nan 8.230 nan 0.000 0.463 127 N N 3.197 121.776 118.700 -0.201 0.000 2.354 127 N HA -0.017 4.744 4.740 0.035 0.000 0.246 127 N C 0.745 176.163 175.510 -0.154 0.000 1.285 127 N CA -0.151 52.828 53.050 -0.119 0.000 0.925 127 N CB 0.393 38.831 38.487 -0.082 0.000 1.174 127 N HN 0.683 nan 8.380 nan 0.000 0.478 128 E N 0.138 120.263 120.200 -0.125 0.000 2.204 128 E HA -0.209 4.162 4.350 0.035 0.000 0.195 128 E C 0.355 176.878 176.600 -0.128 0.000 0.990 128 E CA 1.063 57.374 56.400 -0.148 0.000 0.821 128 E CB 0.074 29.701 29.700 -0.122 0.000 0.750 128 E HN 0.561 nan 8.360 nan 0.000 0.477 129 D N 0.242 120.578 120.400 -0.106 0.000 2.263 129 D HA -0.210 4.451 4.640 0.035 0.000 0.208 129 D C 1.077 177.313 176.300 -0.106 0.000 0.971 129 D CA 0.702 54.648 54.000 -0.090 0.000 0.867 129 D CB -0.403 40.357 40.800 -0.067 0.000 0.929 129 D HN 0.374 nan 8.370 nan 0.000 0.492 130 L N -1.699 119.432 121.223 -0.154 0.000 3.898 130 L HA -0.279 4.081 4.340 0.035 0.000 0.407 130 L C 1.007 177.779 176.870 -0.164 0.000 1.207 130 L CA 0.771 55.507 54.840 -0.174 0.000 0.931 130 L CB -1.758 40.234 42.059 -0.111 0.000 2.014 130 L HN 0.188 nan 8.230 nan 0.000 0.858 131 K N -1.182 119.111 120.400 -0.180 0.000 2.585 131 K HA 0.185 4.526 4.320 0.035 0.000 0.198 131 K C 0.889 177.413 176.600 -0.126 0.000 1.403 131 K CA 0.894 57.118 56.287 -0.106 0.000 1.021 131 K CB 0.769 33.246 32.500 -0.038 0.000 1.558 131 K HN 0.410 nan 8.250 nan 0.000 0.524 132 T N -1.030 113.439 114.554 -0.141 0.000 2.943 132 T HA 0.494 4.865 4.350 0.035 0.000 0.284 132 T C -0.804 173.797 174.700 -0.166 0.000 1.015 132 T CA -0.734 61.340 62.100 -0.044 0.000 1.042 132 T CB 1.007 69.894 68.868 0.031 0.000 1.055 132 T HN 0.078 nan 8.240 nan 0.000 0.500 133 W N 0.314 121.677 121.300 0.104 0.000 2.606 133 W HA 0.525 5.206 4.660 0.035 0.000 0.332 133 W C -0.126 176.431 176.519 0.062 0.000 1.052 133 W CA -0.762 56.652 57.345 0.115 0.000 1.223 133 W CB 1.658 31.215 29.460 0.161 0.000 1.383 133 W HN 0.554 nan 8.180 nan 0.000 0.524 134 T N 2.967 117.687 114.554 0.277 0.000 2.733 134 T HA 0.557 4.928 4.350 0.035 0.000 0.294 134 T C 0.012 174.796 174.700 0.140 0.000 0.956 134 T CA -0.334 61.864 62.100 0.163 0.000 0.987 134 T CB 0.324 69.262 68.868 0.116 0.000 0.920 134 T HN 0.476 nan 8.240 nan 0.000 0.470 135 A N 2.579 125.428 122.820 0.048 0.000 2.301 135 A HA 0.694 5.035 4.320 0.035 0.000 0.298 135 A C 1.362 178.908 177.584 -0.063 0.000 1.185 135 A CA -0.522 51.471 52.037 -0.072 0.000 0.830 135 A CB 0.403 19.308 19.000 -0.159 0.000 1.112 135 A HN 0.946 nan 8.150 nan 0.000 0.508 136 A N 2.051 124.820 122.820 -0.084 0.000 2.067 136 A HA 0.305 4.645 4.320 0.035 0.000 0.217 136 A C 0.728 178.296 177.584 -0.027 0.000 1.156 136 A CA 1.536 53.564 52.037 -0.016 0.000 0.683 136 A CB -0.290 18.738 19.000 0.046 0.000 0.808 136 A HN 0.965 nan 8.150 nan 0.000 0.455 137 D N -4.002 116.340 120.400 -0.097 0.000 2.851 137 D HA 0.188 4.849 4.640 0.035 0.000 0.339 137 D C 0.575 176.786 176.300 -0.147 0.000 1.347 137 D CA -0.519 53.441 54.000 -0.067 0.000 0.888 137 D CB -0.234 40.586 40.800 0.033 0.000 1.431 137 D HN -0.067 nan 8.370 nan 0.000 0.509 138 M N 0.275 119.800 119.600 -0.125 0.000 2.117 138 M HA -0.046 4.454 4.480 0.035 0.000 0.262 138 M C 2.115 178.238 176.300 -0.295 0.000 1.065 138 M CA 2.561 57.753 55.300 -0.179 0.000 1.114 138 M CB -0.406 32.110 32.600 -0.140 0.000 1.361 138 M HN 0.597 nan 8.290 nan 0.000 0.408 139 A N 0.089 122.692 122.820 -0.362 0.000 1.972 139 A HA -0.006 4.335 4.320 0.035 0.000 0.219 139 A C 2.301 179.539 177.584 -0.576 0.000 1.169 139 A CA 1.758 53.485 52.037 -0.517 0.000 0.635 139 A CB -0.848 17.775 19.000 -0.628 0.000 0.810 139 A HN 0.508 nan 8.150 nan 0.000 0.446 140 A N -0.809 121.607 122.820 -0.674 0.000 2.066 140 A HA -0.098 4.243 4.320 0.035 0.000 0.218 140 A C 2.005 179.251 177.584 -0.564 0.000 1.157 140 A CA 1.306 52.781 52.037 -0.937 0.000 0.670 140 A CB -0.400 17.999 19.000 -1.002 0.000 0.804 140 A HN 0.652 nan 8.150 nan 0.000 0.453 141 Q N -0.437 119.118 119.800 -0.408 0.000 2.167 141 Q HA -0.050 4.311 4.340 0.035 0.000 0.202 141 Q C 1.804 177.611 176.000 -0.321 0.000 0.970 141 Q CA 1.260 56.886 55.803 -0.295 0.000 0.855 141 Q CB -0.278 28.331 28.738 -0.215 0.000 0.911 141 Q HN 0.742 nan 8.270 nan 0.000 0.438 142 I N 0.139 120.460 120.570 -0.416 0.000 2.179 142 I HA -0.268 3.923 4.170 0.035 0.000 0.242 142 I C 2.081 177.935 176.117 -0.439 0.000 1.088 142 I CA 1.205 62.244 61.300 -0.435 0.000 1.357 142 I CB -0.313 37.302 38.000 -0.642 0.000 1.051 142 I HN 0.198 nan 8.210 nan 0.000 0.409 143 T N 0.159 114.382 114.554 -0.551 0.000 2.777 143 T HA -0.204 4.167 4.350 0.035 0.000 0.266 143 T C 1.974 176.238 174.700 -0.727 0.000 1.040 143 T CA 1.374 63.060 62.100 -0.690 0.000 1.141 143 T CB -0.285 68.118 68.868 -0.776 0.000 0.868 143 T HN 0.290 nan 8.240 nan 0.000 0.444 144 R N 0.978 121.152 120.500 -0.543 0.000 2.083 144 R HA -0.060 4.301 4.340 0.035 0.000 0.237 144 R C 2.570 178.764 176.300 -0.176 0.000 1.137 144 R CA 1.526 57.411 56.100 -0.359 0.000 0.951 144 R CB -0.175 30.009 30.300 -0.192 0.000 0.851 144 R HN 0.226 nan 8.270 nan 0.000 0.434 145 R N 0.660 121.064 120.500 -0.160 0.000 2.094 145 R HA -0.201 4.160 4.340 0.035 0.000 0.239 145 R C 2.339 178.618 176.300 -0.036 0.000 1.137 145 R CA 2.271 58.324 56.100 -0.080 0.000 0.943 145 R CB -0.222 30.017 30.300 -0.102 0.000 0.850 145 R HN 0.184 nan 8.270 nan 0.000 0.433 146 K N -0.718 119.639 120.400 -0.072 0.000 2.063 146 K HA -0.191 4.150 4.320 0.035 0.000 0.208 146 K C 1.714 178.427 176.600 0.188 0.000 1.048 146 K CA 1.705 58.008 56.287 0.027 0.000 0.928 146 K CB -0.149 32.346 32.500 -0.009 0.000 0.713 146 K HN 0.236 nan 8.250 nan 0.000 0.442 147 W N 1.653 122.859 121.300 -0.158 0.000 2.453 147 W HA 0.028 4.708 4.660 0.034 0.000 0.289 147 W C 1.847 178.347 176.519 -0.031 0.000 1.215 147 W CA 0.485 57.731 57.345 -0.165 0.000 1.297 147 W CB -0.513 28.663 29.460 -0.473 0.000 1.113 147 W HN 0.231 nan 8.180 nan 0.000 0.551 148 E N -0.154 120.170 120.200 0.207 0.000 2.118 148 E HA -0.272 4.099 4.350 0.035 0.000 0.195 148 E C 1.939 178.632 176.600 0.154 0.000 0.992 148 E CA 1.436 57.966 56.400 0.217 0.000 0.804 148 E CB -0.113 29.688 29.700 0.167 0.000 0.741 148 E HN 0.173 nan 8.360 nan 0.000 0.458 149 Q N 0.314 120.182 119.800 0.113 0.000 2.016 149 Q HA -0.127 4.234 4.340 0.035 0.000 0.200 149 Q C 2.207 178.253 176.000 0.077 0.000 0.978 149 Q CA 1.998 57.848 55.803 0.079 0.000 0.833 149 Q CB -0.071 28.700 28.738 0.056 0.000 0.895 149 Q HN 0.245 nan 8.270 nan 0.000 0.427 150 S N -1.515 114.235 115.700 0.084 0.000 2.481 150 S HA 0.079 4.570 4.470 0.035 0.000 0.231 150 S C 1.274 175.905 174.600 0.051 0.000 0.996 150 S CA 0.532 58.761 58.200 0.048 0.000 0.942 150 S CB -0.280 62.932 63.200 0.019 0.000 0.768 150 S HN 0.609 nan 8.310 nan 0.000 0.520 151 G N 0.861 109.724 108.800 0.106 0.000 2.256 151 G HA2 -0.092 3.889 3.960 0.035 0.000 0.272 151 G HA3 -0.092 3.889 3.960 0.035 0.000 0.272 151 G C 0.701 175.681 174.900 0.134 0.000 1.076 151 G CA 0.159 45.338 45.100 0.131 0.000 0.882 151 G HN 1.114 nan 8.290 nan 0.000 0.497 152 A N -0.426 122.490 122.820 0.159 0.000 2.014 152 A HA 0.437 4.778 4.320 0.035 0.000 0.218 152 A C 2.772 180.617 177.584 0.435 0.000 1.163 152 A CA 2.104 54.200 52.037 0.099 0.000 0.652 152 A CB -0.520 18.352 19.000 -0.215 0.000 0.808 152 A HN 1.919 nan 8.150 nan 0.000 0.449 153 A N -0.129 123.078 122.820 0.645 0.000 1.940 153 A HA -0.186 4.154 4.320 0.035 0.000 0.219 153 A C 1.920 179.639 177.584 0.224 0.000 1.176 153 A CA 2.093 54.398 52.037 0.447 0.000 0.631 153 A CB -0.463 18.677 19.000 0.232 0.000 0.814 153 A HN 0.507 nan 8.150 nan 0.000 0.446 154 E N -0.916 119.388 120.200 0.173 0.000 2.058 154 E HA -0.220 4.151 4.350 0.035 0.000 0.194 154 E C 1.795 178.434 176.600 0.065 0.000 0.997 154 E CA 1.697 58.153 56.400 0.093 0.000 0.801 154 E CB -0.365 29.381 29.700 0.076 0.000 0.746 154 E HN 0.828 nan 8.360 nan 0.000 0.450 155 H N -1.297 117.737 119.070 -0.060 0.000 2.267 155 H HA -0.190 4.387 4.556 0.034 0.000 0.297 155 H C 1.571 176.810 175.328 -0.149 0.000 1.080 155 H CA 2.317 58.251 56.048 -0.191 0.000 1.278 155 H CB -0.342 29.166 29.762 -0.423 0.000 1.365 155 H HN 0.251 nan 8.280 nan 0.000 0.489 156 Y N 0.676 121.044 120.300 0.114 0.000 2.352 156 Y HA -0.097 4.474 4.550 0.035 0.000 0.292 156 Y C 2.701 178.633 175.900 0.053 0.000 1.136 156 Y CA 1.278 59.431 58.100 0.089 0.000 1.227 156 Y CB -0.271 38.295 38.460 0.177 0.000 0.991 156 Y HN 0.235 nan 8.280 nan 0.000 0.545 157 K N 0.490 120.971 120.400 0.135 0.000 2.026 157 K HA -0.194 4.147 4.320 0.035 0.000 0.208 157 K C 2.355 178.960 176.600 0.009 0.000 1.048 157 K CA 1.163 57.478 56.287 0.046 0.000 0.929 157 K CB -0.313 32.195 32.500 0.014 0.000 0.713 157 K HN 0.253 nan 8.250 nan 0.000 0.439 158 A N 0.789 123.596 122.820 -0.022 0.000 1.892 158 A HA -0.249 4.092 4.320 0.035 0.000 0.218 158 A C 2.111 179.674 177.584 -0.036 0.000 1.188 158 A CA 1.860 53.868 52.037 -0.048 0.000 0.631 158 A CB -1.115 17.832 19.000 -0.089 0.000 0.822 158 A HN 0.630 nan 8.150 nan 0.000 0.447 159 Y N 0.451 120.658 120.300 -0.155 0.000 2.128 159 Y HA -0.186 4.384 4.550 0.034 0.000 0.284 159 Y C 1.967 177.846 175.900 -0.036 0.000 1.154 159 Y CA 1.984 60.018 58.100 -0.111 0.000 1.149 159 Y CB -0.434 37.949 38.460 -0.127 0.000 0.976 159 Y HN 0.212 nan 8.280 nan 0.000 0.505 160 L N 0.055 121.196 121.223 -0.136 0.000 2.046 160 L HA -0.200 4.160 4.340 0.035 0.000 0.208 160 L C 2.397 179.145 176.870 -0.203 0.000 1.077 160 L CA 1.901 56.614 54.840 -0.212 0.000 0.747 160 L CB -0.488 41.559 42.059 -0.019 0.000 0.896 160 L HN 0.317 nan 8.230 nan 0.000 0.432 161 E N -0.639 119.484 120.200 -0.129 0.000 2.122 161 E HA -0.052 4.319 4.350 0.035 0.000 0.190 161 E C 1.983 178.519 176.600 -0.107 0.000 0.977 161 E CA 0.831 57.170 56.400 -0.100 0.000 0.820 161 E CB -0.017 29.646 29.700 -0.061 0.000 0.770 161 E HN 0.531 nan 8.360 nan 0.000 0.462 162 G N 1.151 109.886 108.800 -0.108 0.000 2.680 162 G HA2 -0.132 3.848 3.960 0.035 0.000 0.224 162 G HA3 -0.132 3.848 3.960 0.035 0.000 0.224 162 G C 1.235 176.090 174.900 -0.074 0.000 1.454 162 G CA 0.056 45.113 45.100 -0.072 0.000 0.900 162 G HN 0.001 nan 8.290 nan 0.000 0.570 163 E N -0.172 119.992 120.200 -0.059 0.000 2.033 163 E HA -0.172 4.199 4.350 0.035 0.000 0.199 163 E C 2.422 179.012 176.600 -0.016 0.000 1.011 163 E CA 1.421 57.855 56.400 0.057 0.000 0.815 163 E CB -0.827 28.905 29.700 0.054 0.000 0.755 163 E HN 0.360 nan 8.360 nan 0.000 0.451 164 c N -0.130 118.237 118.600 -0.388 0.000 2.413 164 c HA -0.143 4.448 4.570 0.035 0.000 0.277 164 c C 2.639 176.613 174.090 -0.193 0.000 1.228 164 c CA 1.027 57.143 56.329 -0.354 0.000 1.731 164 c CB -0.920 41.212 42.510 -0.630 0.000 2.042 164 c HN 0.264 nan 8.230 nan 0.000 0.468 165 V N 1.196 120.961 119.914 -0.250 0.000 2.287 165 V HA -0.160 3.980 4.120 0.035 0.000 0.248 165 V C 2.719 178.475 176.094 -0.563 0.000 1.053 165 V CA 2.321 64.401 62.300 -0.366 0.000 1.027 165 V CB -0.705 30.951 31.823 -0.279 0.000 0.646 165 V HN 0.560 nan 8.190 nan 0.000 0.447 166 E N -1.313 118.701 120.200 -0.311 0.000 2.107 166 E HA -0.193 4.178 4.350 0.035 0.000 0.191 166 E C 1.978 178.373 176.600 -0.341 0.000 0.982 166 E CA 1.184 57.423 56.400 -0.269 0.000 0.809 166 E CB -0.235 29.366 29.700 -0.165 0.000 0.756 166 E HN 0.783 nan 8.360 nan 0.000 0.459 167 W N 0.694 121.806 121.300 -0.314 0.000 2.476 167 W HA -0.037 4.644 4.660 0.034 0.000 0.281 167 W C 2.129 178.204 176.519 -0.741 0.000 1.230 167 W CA 0.112 57.164 57.345 -0.488 0.000 1.287 167 W CB -0.407 28.868 29.460 -0.307 0.000 1.108 167 W HN 0.088 nan 8.180 nan 0.000 0.567 168 L N -0.166 120.924 121.223 -0.223 0.000 2.131 168 L HA -0.183 4.178 4.340 0.035 0.000 0.210 168 L C 2.068 178.770 176.870 -0.281 0.000 1.092 168 L CA 2.120 56.849 54.840 -0.186 0.000 0.759 168 L CB -1.132 40.824 42.059 -0.172 0.000 0.903 168 L HN 0.139 nan 8.230 nan 0.000 0.435 169 H N -1.076 117.819 119.070 -0.291 0.000 2.321 169 H HA -0.165 4.412 4.556 0.034 0.000 0.300 169 H C 2.352 177.525 175.328 -0.258 0.000 1.087 169 H CA 1.319 57.212 56.048 -0.258 0.000 1.319 169 H CB 0.036 29.729 29.762 -0.115 0.000 1.379 169 H HN 0.292 nan 8.280 nan 0.000 0.501 170 R N 0.412 120.768 120.500 -0.241 0.000 2.091 170 R HA -0.198 4.163 4.340 0.035 0.000 0.238 170 R C 1.639 177.837 176.300 -0.170 0.000 1.136 170 R CA 1.693 57.625 56.100 -0.281 0.000 0.959 170 R CB -0.190 29.812 30.300 -0.496 0.000 0.856 170 R HN 0.315 nan 8.270 nan 0.000 0.437 171 Y N 0.679 120.911 120.300 -0.112 0.000 2.200 171 Y HA -0.131 4.440 4.550 0.034 0.000 0.290 171 Y C 2.163 177.722 175.900 -0.569 0.000 1.137 171 Y CA 0.796 58.749 58.100 -0.245 0.000 1.163 171 Y CB -0.675 37.646 38.460 -0.231 0.000 0.988 171 Y HN 0.038 nan 8.280 nan 0.000 0.518 172 L N -0.111 120.914 121.223 -0.330 0.000 2.042 172 L HA -0.250 4.111 4.340 0.035 0.000 0.210 172 L C 2.303 179.018 176.870 -0.259 0.000 1.076 172 L CA 1.638 56.218 54.840 -0.433 0.000 0.749 172 L CB -0.423 41.256 42.059 -0.634 0.000 0.893 172 L HN 0.189 nan 8.230 nan 0.000 0.432 173 K N -0.614 119.713 120.400 -0.122 0.000 2.076 173 K HA -0.061 4.280 4.320 0.035 0.000 0.204 173 K C 1.860 178.419 176.600 -0.068 0.000 1.051 173 K CA 0.958 57.224 56.287 -0.034 0.000 0.949 173 K CB -0.180 32.329 32.500 0.016 0.000 0.726 173 K HN 0.194 nan 8.250 nan 0.000 0.443 174 N N 0.677 119.335 118.700 -0.070 0.000 2.104 174 N HA -0.107 4.654 4.740 0.035 0.000 0.190 174 N C 1.409 176.889 175.510 -0.050 0.000 1.024 174 N CA 1.400 54.458 53.050 0.013 0.000 0.853 174 N CB -0.270 38.319 38.487 0.171 0.000 1.008 174 N HN 0.278 nan 8.380 nan 0.000 0.424 175 G N 0.094 108.642 108.800 -0.421 0.000 3.707 175 G HA2 -0.032 3.949 3.960 0.035 0.000 0.286 175 G HA3 -0.032 3.949 3.960 0.035 0.000 0.286 175 G C 0.943 175.590 174.900 -0.422 0.000 1.112 175 G CA -0.275 44.384 45.100 -0.734 0.000 0.861 175 G HN 0.322 nan 8.290 nan 0.000 0.534 176 N N 1.493 120.072 118.700 -0.201 0.000 2.205 176 N HA -0.134 4.627 4.740 0.035 0.000 0.186 176 N C 2.105 177.600 175.510 -0.026 0.000 1.015 176 N CA 1.390 54.390 53.050 -0.084 0.000 0.862 176 N CB -0.547 37.929 38.487 -0.017 0.000 0.986 176 N HN 0.187 nan 8.380 nan 0.000 0.429 177 A N 0.218 123.029 122.820 -0.014 0.000 1.940 177 A HA -0.149 4.192 4.320 0.035 0.000 0.219 177 A C 2.350 179.951 177.584 0.027 0.000 1.176 177 A CA 2.686 54.737 52.037 0.023 0.000 0.631 177 A CB -0.978 18.048 19.000 0.042 0.000 0.814 177 A HN 0.697 nan 8.150 nan 0.000 0.446 178 T N -4.051 110.509 114.554 0.011 0.000 2.999 178 T HA 0.276 4.647 4.350 0.035 0.000 0.247 178 T C 1.758 176.476 174.700 0.030 0.000 1.012 178 T CA 0.531 62.632 62.100 0.002 0.000 1.048 178 T CB -0.332 68.563 68.868 0.045 0.000 1.020 178 T HN 0.191 nan 8.240 nan 0.000 0.478 179 L N 0.395 121.627 121.223 0.015 0.000 2.109 179 L HA 0.290 4.651 4.340 0.035 0.000 0.207 179 L C 2.019 179.046 176.870 0.260 0.000 1.086 179 L CA 1.042 55.957 54.840 0.124 0.000 0.760 179 L CB -0.258 41.722 42.059 -0.132 0.000 0.910 179 L HN 0.251 nan 8.230 nan 0.000 0.437 180 L N -0.335 120.992 121.223 0.174 0.000 2.628 180 L HA 0.119 4.480 4.340 0.035 0.000 0.229 180 L C 1.244 178.250 176.870 0.228 0.000 1.137 180 L CA -0.295 54.681 54.840 0.227 0.000 0.909 180 L CB -0.287 41.876 42.059 0.174 0.000 1.137 180 L HN 0.266 nan 8.230 nan 0.000 0.470 181 R N 0.761 121.406 120.500 0.241 0.000 2.726 181 R HA 0.340 4.701 4.340 0.035 0.000 0.272 181 R C -0.316 176.182 176.300 0.330 0.000 1.097 181 R CA 0.005 56.239 56.100 0.223 0.000 1.198 181 R CB 0.376 30.763 30.300 0.144 0.000 1.114 181 R HN 0.014 nan 8.270 nan 0.000 0.550 182 T N -0.799 113.923 114.554 0.280 0.000 3.031 182 T HA 0.285 4.656 4.350 0.035 0.000 0.305 182 T C -1.449 173.424 174.700 0.288 0.000 0.985 182 T CA -1.118 61.183 62.100 0.335 0.000 1.008 182 T CB 1.510 70.536 68.868 0.264 0.000 1.005 182 T HN 0.541 nan 8.240 nan 0.000 0.444 183 D N 2.415 123.022 120.400 0.345 0.000 2.233 183 D HA 0.541 5.201 4.640 0.035 0.000 0.240 183 D C -0.051 176.357 176.300 0.180 0.000 1.074 183 D CA -0.239 53.903 54.000 0.236 0.000 0.838 183 D CB 1.831 42.767 40.800 0.226 0.000 1.124 183 D HN 0.527 nan 8.370 nan 0.000 0.475 184 S N 2.618 118.380 115.700 0.102 0.000 2.601 184 S HA 0.433 4.924 4.470 0.035 0.000 0.271 184 S C -2.249 172.349 174.600 -0.003 0.000 1.305 184 S CA -1.073 57.126 58.200 -0.003 0.000 1.022 184 S CB 0.912 64.139 63.200 0.046 0.000 0.940 184 S HN 0.366 nan 8.310 nan 0.000 0.525 185 P HA 0.240 nan 4.420 nan 0.000 0.279 185 P C -1.179 176.169 177.300 0.079 0.000 1.239 185 P CA -0.529 62.605 63.100 0.057 0.000 0.789 185 P CB 0.495 32.114 31.700 -0.137 0.000 0.933 186 K N 1.820 122.308 120.400 0.147 0.000 2.213 186 K HA 0.693 5.034 4.320 0.035 0.000 0.270 186 K C -0.097 176.621 176.600 0.197 0.000 1.002 186 K CA -0.633 55.735 56.287 0.135 0.000 0.868 186 K CB 2.248 34.821 32.500 0.121 0.000 1.093 186 K HN 0.516 nan 8.250 nan 0.000 0.454 187 A N 3.144 126.069 122.820 0.174 0.000 2.354 187 A HA 0.784 5.125 4.320 0.035 0.000 0.321 187 A C -0.771 176.991 177.584 0.298 0.000 1.125 187 A CA -0.593 51.573 52.037 0.215 0.000 0.799 187 A CB 1.119 20.175 19.000 0.094 0.000 1.293 187 A HN 0.970 nan 8.150 nan 0.000 0.452 188 H N -1.619 117.563 119.070 0.186 0.000 3.014 188 H HA 0.668 5.247 4.556 0.038 0.000 0.337 188 H C -2.247 173.258 175.328 0.294 0.000 1.320 188 H CA -0.919 55.240 56.048 0.185 0.000 1.128 188 H CB 0.725 30.564 29.762 0.127 0.000 1.862 188 H HN 0.519 nan 8.280 nan 0.000 0.536 189 V N 1.902 122.004 119.914 0.314 0.000 2.540 189 V HA 0.425 4.566 4.120 0.035 0.000 0.302 189 V C 0.302 176.660 176.094 0.440 0.000 1.035 189 V CA -0.369 62.149 62.300 0.363 0.000 0.873 189 V CB 1.488 33.577 31.823 0.442 0.000 0.992 189 V HN 1.019 nan 8.190 nan 0.000 0.428 190 T N 0.464 115.232 114.554 0.358 0.000 2.888 190 T HA 0.549 4.919 4.350 0.035 0.000 0.284 190 T C -0.654 174.035 174.700 -0.017 0.000 1.017 190 T CA -0.613 61.631 62.100 0.240 0.000 1.022 190 T CB 1.773 70.802 68.868 0.268 0.000 1.013 190 T HN 0.715 nan 8.240 nan 0.000 0.465 191 H N 1.421 120.246 119.070 -0.407 0.000 2.469 191 H HA 0.384 4.962 4.556 0.037 0.000 0.342 191 H C -1.099 173.814 175.328 -0.692 0.000 1.115 191 H CA -0.503 55.109 56.048 -0.727 0.000 1.204 191 H CB 1.117 30.037 29.762 -1.404 0.000 1.492 191 H HN 0.739 nan 8.280 nan 0.000 0.499 192 H N 4.663 123.434 119.070 -0.498 0.000 2.934 192 H HA 0.211 4.787 4.556 0.034 0.000 0.340 192 H C -2.561 172.595 175.328 -0.287 0.000 1.008 192 H CA -1.658 54.248 56.048 -0.237 0.000 1.317 192 H CB 2.149 31.787 29.762 -0.207 0.000 1.670 192 H HN 0.451 nan 8.280 nan 0.000 0.516 193 P HA 0.028 nan 4.420 nan 0.000 0.265 193 P C 0.715 177.990 177.300 -0.040 0.000 1.193 193 P CA 0.222 63.315 63.100 -0.011 0.000 0.765 193 P CB 1.507 33.228 31.700 0.036 0.000 0.823 194 R N 1.683 122.141 120.500 -0.070 0.000 2.314 194 R HA 0.279 4.639 4.340 0.035 0.000 0.121 194 R C 0.291 176.556 176.300 -0.057 0.000 1.756 194 R CA 0.327 56.379 56.100 -0.080 0.000 1.493 194 R CB -0.007 30.218 30.300 -0.125 0.000 1.271 194 R HN 0.551 nan 8.270 nan 0.000 0.460 195 S N 0.520 116.184 115.700 -0.060 0.000 2.766 195 S HA 0.383 4.873 4.470 0.035 0.000 0.307 195 S C -0.530 174.049 174.600 -0.034 0.000 1.121 195 S CA -0.716 57.459 58.200 -0.042 0.000 0.980 195 S CB 1.602 64.776 63.200 -0.043 0.000 1.159 195 S HN 0.255 nan 8.310 nan 0.000 0.546 196 K N 0.745 121.131 120.400 -0.024 0.000 2.440 196 K HA 0.322 4.662 4.320 0.035 0.000 0.275 196 K C 1.217 177.806 176.600 -0.019 0.000 1.082 196 K CA 1.338 57.615 56.287 -0.016 0.000 1.135 196 K CB -1.031 31.462 32.500 -0.011 0.000 0.864 196 K HN 1.310 nan 8.250 nan 0.000 0.479 197 G N 2.982 111.774 108.800 -0.014 0.000 2.225 197 G HA2 -0.280 3.701 3.960 0.035 0.000 0.267 197 G HA3 -0.280 3.701 3.960 0.035 0.000 0.267 197 G C -0.454 174.429 174.900 -0.028 0.000 1.024 197 G CA 0.628 45.721 45.100 -0.011 0.000 0.784 197 G HN 0.637 nan 8.290 nan 0.000 0.507 198 E N -1.714 118.456 120.200 -0.050 0.000 2.408 198 E HA 0.686 5.056 4.350 0.035 0.000 0.275 198 E C -0.962 175.557 176.600 -0.136 0.000 0.935 198 E CA -0.945 55.400 56.400 -0.092 0.000 0.775 198 E CB 2.943 32.586 29.700 -0.094 0.000 1.277 198 E HN 0.169 nan 8.360 nan 0.000 0.455 199 V N 0.978 120.758 119.914 -0.224 0.000 2.888 199 V HA 0.310 4.451 4.120 0.035 0.000 0.309 199 V C -0.574 175.264 176.094 -0.427 0.000 1.114 199 V CA -0.726 61.357 62.300 -0.360 0.000 0.940 199 V CB 2.459 33.968 31.823 -0.524 0.000 1.021 199 V HN 0.688 nan 8.190 nan 0.000 0.426 200 T N 5.438 119.743 114.554 -0.416 0.000 2.771 200 T HA 0.619 4.990 4.350 0.035 0.000 0.291 200 T C -0.390 174.038 174.700 -0.453 0.000 0.954 200 T CA -0.115 61.758 62.100 -0.378 0.000 1.045 200 T CB 0.443 69.158 68.868 -0.254 0.000 0.917 200 T HN 0.341 nan 8.240 nan 0.000 0.484 201 L N 3.827 124.761 121.223 -0.482 0.000 2.296 201 L HA 0.581 4.942 4.340 0.035 0.000 0.286 201 L C 0.364 177.162 176.870 -0.120 0.000 1.023 201 L CA -0.729 53.886 54.840 -0.376 0.000 0.812 201 L CB 1.432 43.118 42.059 -0.621 0.000 1.223 201 L HN 0.403 nan 8.230 nan 0.000 0.421 202 R N 2.949 123.513 120.500 0.107 0.000 2.360 202 R HA 0.406 4.767 4.340 0.035 0.000 0.318 202 R C -1.237 175.233 176.300 0.285 0.000 0.950 202 R CA -0.450 55.732 56.100 0.136 0.000 0.837 202 R CB 1.540 31.747 30.300 -0.155 0.000 1.165 202 R HN 0.701 nan 8.270 nan 0.000 0.458 203 c N 6.633 125.432 118.600 0.333 0.000 2.325 203 c HA 0.527 5.118 4.570 0.035 0.000 0.347 203 c C -0.816 173.284 174.090 0.017 0.000 1.263 203 c CA -0.606 55.802 56.329 0.131 0.000 1.806 203 c CB -0.608 41.782 42.510 -0.201 0.000 2.405 203 c HN 0.867 nan 8.230 nan 0.000 0.537 204 W N 3.989 125.251 121.300 -0.062 0.000 2.570 204 W HA 0.633 5.320 4.660 0.046 0.000 0.337 204 W C -0.049 176.503 176.519 0.056 0.000 1.067 204 W CA -0.416 56.935 57.345 0.009 0.000 1.229 204 W CB 1.403 30.744 29.460 -0.198 0.000 1.355 204 W HN 0.898 nan 8.180 nan 0.000 0.555 205 A N 3.787 126.859 122.820 0.420 0.000 2.353 205 A HA 0.860 5.201 4.320 0.035 0.000 0.299 205 A C -1.419 176.514 177.584 0.581 0.000 1.089 205 A CA -0.606 51.655 52.037 0.373 0.000 0.736 205 A CB 0.608 19.710 19.000 0.171 0.000 1.195 205 A HN 0.650 nan 8.150 nan 0.000 0.447 206 L N 1.111 122.630 121.223 0.492 0.000 2.333 206 L HA 0.779 5.140 4.340 0.035 0.000 0.263 206 L C 1.150 178.206 176.870 0.310 0.000 1.014 206 L CA -0.526 54.545 54.840 0.385 0.000 0.820 206 L CB 1.864 44.097 42.059 0.290 0.000 1.352 206 L HN 1.262 nan 8.230 nan 0.000 0.421 207 G N 1.521 110.395 108.800 0.124 0.000 2.305 207 G HA2 -0.292 3.689 3.960 0.035 0.000 0.287 207 G HA3 -0.292 3.689 3.960 0.035 0.000 0.287 207 G C -0.431 174.552 174.900 0.139 0.000 1.036 207 G CA 0.712 45.859 45.100 0.079 0.000 0.887 207 G HN 0.580 nan 8.290 nan 0.000 0.505 208 F N -1.894 118.134 119.950 0.129 0.000 2.523 208 F HA 0.894 5.443 4.527 0.036 0.000 0.329 208 F C -0.351 175.661 175.800 0.354 0.000 1.061 208 F CA -2.719 55.328 58.000 0.079 0.000 0.967 208 F CB 1.488 40.352 39.000 -0.228 0.000 1.218 208 F HN 0.192 nan 8.300 nan 0.000 0.480 209 Y N 2.284 122.864 120.300 0.467 0.000 2.436 209 Y HA 0.490 5.062 4.550 0.036 0.000 0.327 209 Y C -3.003 173.202 175.900 0.507 0.000 1.138 209 Y CA -2.139 56.257 58.100 0.494 0.000 1.042 209 Y CB 2.327 40.986 38.460 0.332 0.000 1.302 209 Y HN 0.540 nan 8.280 nan 0.000 0.439 210 P HA 0.270 nan 4.420 nan 0.000 0.293 210 P C -0.047 177.176 177.300 -0.127 0.000 1.304 210 P CA 0.308 62.962 63.100 -0.742 0.000 0.767 210 P CB 1.024 32.289 31.700 -0.726 0.000 1.247 211 A N -0.828 121.682 122.820 -0.518 0.000 2.019 211 A HA -0.123 4.218 4.320 0.035 0.000 0.219 211 A C 1.061 178.622 177.584 -0.039 0.000 1.164 211 A CA 1.156 52.907 52.037 -0.476 0.000 0.644 211 A CB -1.435 16.916 19.000 -1.082 0.000 0.805 211 A HN 0.565 nan 8.150 nan 0.000 0.449 212 D N 0.059 120.368 120.400 -0.151 0.000 2.502 212 D HA 0.238 4.899 4.640 0.035 0.000 0.249 212 D C -0.499 175.720 176.300 -0.135 0.000 1.188 212 D CA 0.789 54.699 54.000 -0.151 0.000 0.890 212 D CB -0.069 40.605 40.800 -0.211 0.000 1.140 212 D HN 0.338 nan 8.370 nan 0.000 0.505 213 I N 2.081 122.596 120.570 -0.092 0.000 2.828 213 I HA 0.176 4.367 4.170 0.035 0.000 0.295 213 I C -1.354 174.721 176.117 -0.070 0.000 1.459 213 I CA -0.404 60.831 61.300 -0.108 0.000 1.015 213 I CB 2.130 39.964 38.000 -0.276 0.000 1.345 213 I HN 0.166 nan 8.210 nan 0.000 0.449 214 T N 7.143 121.683 114.554 -0.022 0.000 2.809 214 T HA 0.564 4.935 4.350 0.035 0.000 0.284 214 T C -0.719 174.012 174.700 0.052 0.000 0.992 214 T CA -0.389 61.725 62.100 0.023 0.000 0.957 214 T CB 0.999 69.893 68.868 0.045 0.000 0.942 214 T HN 0.259 nan 8.240 nan 0.000 0.439 215 L N 2.761 123.982 121.223 -0.003 0.000 2.329 215 L HA 0.789 5.149 4.340 0.035 0.000 0.279 215 L C 0.290 177.153 176.870 -0.012 0.000 1.014 215 L CA -0.733 54.082 54.840 -0.042 0.000 0.814 215 L CB 1.970 43.984 42.059 -0.076 0.000 1.257 215 L HN 0.549 nan 8.230 nan 0.000 0.424 216 T N 0.922 115.449 114.554 -0.044 0.000 2.916 216 T HA 0.473 4.844 4.350 0.035 0.000 0.305 216 T C -1.571 173.092 174.700 -0.061 0.000 1.119 216 T CA -0.347 61.768 62.100 0.025 0.000 1.008 216 T CB 0.976 69.905 68.868 0.103 0.000 1.129 216 T HN 0.406 nan 8.240 nan 0.000 0.480 217 W N 2.828 124.176 121.300 0.080 0.000 2.375 217 W HA 0.595 5.262 4.660 0.011 0.000 0.336 217 W C 0.231 176.816 176.519 0.110 0.000 1.160 217 W CA -0.287 57.121 57.345 0.104 0.000 1.266 217 W CB 1.110 30.641 29.460 0.118 0.000 1.195 217 W HN 0.665 nan 8.180 nan 0.000 0.599 218 Q N 2.070 122.135 119.800 0.441 0.000 2.389 218 Q HA 0.664 5.024 4.340 0.035 0.000 0.277 218 Q C -1.782 174.350 176.000 0.219 0.000 1.082 218 Q CA -1.350 54.609 55.803 0.260 0.000 0.810 218 Q CB 2.380 31.205 28.738 0.145 0.000 1.374 218 Q HN 0.390 nan 8.270 nan 0.000 0.422 219 L N 2.707 123.961 121.223 0.051 0.000 2.298 219 L HA 0.467 4.828 4.340 0.035 0.000 0.284 219 L C -0.693 176.095 176.870 -0.137 0.000 1.013 219 L CA 0.123 54.837 54.840 -0.210 0.000 0.824 219 L CB 0.732 42.631 42.059 -0.267 0.000 1.221 219 L HN 0.767 nan 8.230 nan 0.000 0.418 220 N N 4.457 123.069 118.700 -0.148 0.000 2.727 220 N HA -0.217 4.544 4.740 0.035 0.000 0.249 220 N C 0.978 176.474 175.510 -0.022 0.000 1.048 220 N CA 1.283 54.290 53.050 -0.073 0.000 0.714 220 N CB -1.202 37.238 38.487 -0.079 0.000 0.959 220 N HN 1.257 nan 8.380 nan 0.000 0.544 221 G N -0.819 107.982 108.800 0.003 0.000 2.241 221 G HA2 -0.342 3.639 3.960 0.035 0.000 0.244 221 G HA3 -0.342 3.639 3.960 0.035 0.000 0.244 221 G C -0.141 174.778 174.900 0.031 0.000 0.998 221 G CA 0.659 45.772 45.100 0.021 0.000 0.621 221 G HN 0.665 nan 8.290 nan 0.000 0.519 222 E N 0.857 121.073 120.200 0.026 0.000 2.191 222 E HA 0.533 4.904 4.350 0.035 0.000 0.274 222 E C 0.306 176.944 176.600 0.062 0.000 0.948 222 E CA -0.714 55.708 56.400 0.037 0.000 0.802 222 E CB 0.758 30.472 29.700 0.023 0.000 1.137 222 E HN 0.316 nan 8.360 nan 0.000 0.397 223 E N 2.851 123.095 120.200 0.073 0.000 2.481 223 E HA 0.019 4.390 4.350 0.035 0.000 0.263 223 E C -1.274 175.391 176.600 0.107 0.000 0.992 223 E CA 0.061 56.519 56.400 0.097 0.000 0.938 223 E CB 0.497 30.245 29.700 0.081 0.000 0.933 223 E HN 0.268 nan 8.360 nan 0.000 0.453 224 L N 4.584 125.899 121.223 0.154 0.000 2.491 224 L HA 0.245 4.606 4.340 0.035 0.000 0.267 224 L C 0.160 177.138 176.870 0.179 0.000 0.971 224 L CA 0.046 54.986 54.840 0.166 0.000 0.857 224 L CB 1.703 43.894 42.059 0.221 0.000 1.226 224 L HN 0.648 nan 8.230 nan 0.000 0.408 225 T N -0.636 113.991 114.554 0.122 0.000 2.975 225 T HA 0.194 4.565 4.350 0.035 0.000 0.261 225 T C 0.587 175.333 174.700 0.076 0.000 0.984 225 T CA -0.182 61.981 62.100 0.106 0.000 0.911 225 T CB 0.035 68.948 68.868 0.076 0.000 1.127 225 T HN 0.486 nan 8.240 nan 0.000 0.514 226 Q N 2.387 122.226 119.800 0.065 0.000 2.262 226 Q HA 0.015 4.376 4.340 0.035 0.000 0.298 226 Q C -0.167 175.851 176.000 0.030 0.000 1.083 226 Q CA 0.854 56.683 55.803 0.043 0.000 0.962 226 Q CB 0.085 28.847 28.738 0.041 0.000 1.104 226 Q HN 0.453 nan 8.270 nan 0.000 0.376 227 D N 1.081 121.492 120.400 0.018 0.000 3.012 227 D HA -0.241 4.420 4.640 0.035 0.000 0.222 227 D C 0.003 176.306 176.300 0.006 0.000 1.167 227 D CA 0.839 54.841 54.000 0.003 0.000 0.854 227 D CB -1.210 39.580 40.800 -0.016 0.000 1.107 227 D HN 0.578 nan 8.370 nan 0.000 0.421 228 M N 1.168 120.789 119.600 0.035 0.000 2.135 228 M HA 0.114 4.615 4.480 0.035 0.000 0.345 228 M C 0.326 176.669 176.300 0.070 0.000 1.340 228 M CA -0.065 55.277 55.300 0.070 0.000 1.162 228 M CB 0.591 33.269 32.600 0.130 0.000 1.570 228 M HN -0.029 nan 8.290 nan 0.000 0.454 229 E N 3.804 124.057 120.200 0.089 0.000 2.383 229 E HA 0.307 4.678 4.350 0.035 0.000 0.264 229 E C -1.742 174.899 176.600 0.070 0.000 1.050 229 E CA -0.350 56.108 56.400 0.096 0.000 0.896 229 E CB 0.968 30.773 29.700 0.175 0.000 0.982 229 E HN 0.664 nan 8.360 nan 0.000 0.424 230 L N 5.442 126.592 121.223 -0.122 0.000 2.580 230 L HA 0.226 4.587 4.340 0.035 0.000 0.266 230 L C -0.988 175.581 176.870 -0.501 0.000 0.955 230 L CA -0.726 53.935 54.840 -0.298 0.000 0.886 230 L CB 1.621 43.598 42.059 -0.138 0.000 1.263 230 L HN 0.389 nan 8.230 nan 0.000 0.406 231 V N 1.441 120.779 119.914 -0.960 0.000 3.003 231 V HA 0.571 4.712 4.120 0.035 0.000 0.305 231 V C 0.347 176.187 176.094 -0.424 0.000 1.078 231 V CA -0.587 61.258 62.300 -0.758 0.000 1.083 231 V CB 1.137 32.320 31.823 -1.066 0.000 1.039 231 V HN 0.863 nan 8.190 nan 0.000 0.481 232 E N 1.876 121.922 120.200 -0.257 0.000 2.392 232 E HA 0.092 4.462 4.350 0.035 0.000 0.264 232 E C -0.041 176.501 176.600 -0.097 0.000 1.024 232 E CA -0.220 56.094 56.400 -0.143 0.000 0.903 232 E CB 0.530 30.176 29.700 -0.090 0.000 0.963 232 E HN 0.758 nan 8.360 nan 0.000 0.432 233 T N 4.472 119.006 114.554 -0.033 0.000 2.928 233 T HA 0.215 4.585 4.350 0.035 0.000 0.305 233 T C 0.324 175.095 174.700 0.118 0.000 1.035 233 T CA 0.053 62.193 62.100 0.067 0.000 1.145 233 T CB 0.011 68.927 68.868 0.080 0.000 0.963 233 T HN 0.504 nan 8.240 nan 0.000 0.545 234 R N 2.477 123.099 120.500 0.202 0.000 2.668 234 R HA 0.525 4.885 4.340 0.035 0.000 0.272 234 R C -3.385 173.037 176.300 0.203 0.000 1.019 234 R CA -2.380 53.839 56.100 0.197 0.000 0.894 234 R CB 1.320 31.680 30.300 0.101 0.000 1.228 234 R HN 0.274 nan 8.270 nan 0.000 0.460 235 P HA 0.083 nan 4.420 nan 0.000 0.276 235 P C -0.162 177.062 177.300 -0.127 0.000 1.230 235 P CA -0.209 62.763 63.100 -0.213 0.000 0.776 235 P CB 1.513 33.095 31.700 -0.196 0.000 0.888 236 A N 2.424 125.133 122.820 -0.185 0.000 2.345 236 A HA 0.457 4.798 4.320 0.035 0.000 0.225 236 A C 1.500 179.035 177.584 -0.082 0.000 1.243 236 A CA 0.554 52.540 52.037 -0.084 0.000 0.875 236 A CB -1.007 17.953 19.000 -0.068 0.000 0.929 236 A HN 0.698 nan 8.150 nan 0.000 0.502 237 G N 0.406 109.136 108.800 -0.117 0.000 2.175 237 G HA2 -0.237 3.744 3.960 0.035 0.000 0.244 237 G HA3 -0.237 3.744 3.960 0.035 0.000 0.244 237 G C 0.110 174.961 174.900 -0.082 0.000 0.982 237 G CA 0.608 45.659 45.100 -0.081 0.000 0.641 237 G HN 0.913 nan 8.290 nan 0.000 0.527 238 D N -1.224 119.112 120.400 -0.106 0.000 2.673 238 D HA 0.450 5.111 4.640 0.035 0.000 0.278 238 D C 1.480 177.715 176.300 -0.109 0.000 1.393 238 D CA 0.624 54.573 54.000 -0.086 0.000 0.805 238 D CB -0.255 40.508 40.800 -0.061 0.000 1.110 238 D HN 1.512 nan 8.370 nan 0.000 0.476 239 G N 0.464 109.167 108.800 -0.160 0.000 2.258 239 G HA2 -0.267 3.714 3.960 0.035 0.000 0.233 239 G HA3 -0.267 3.714 3.960 0.035 0.000 0.233 239 G C 0.539 175.311 174.900 -0.212 0.000 1.006 239 G CA 0.382 45.380 45.100 -0.169 0.000 0.620 239 G HN 0.837 nan 8.290 nan 0.000 0.511 240 T N -0.926 113.499 114.554 -0.215 0.000 2.912 240 T HA 0.778 5.149 4.350 0.035 0.000 0.280 240 T C 0.004 174.430 174.700 -0.456 0.000 0.989 240 T CA -0.652 61.363 62.100 -0.141 0.000 0.995 240 T CB 2.092 70.938 68.868 -0.038 0.000 1.077 240 T HN 0.311 nan 8.240 nan 0.000 0.531 241 F N -0.183 119.563 119.950 -0.341 0.000 2.572 241 F HA 0.683 5.232 4.527 0.036 0.000 0.342 241 F C 0.551 175.869 175.800 -0.803 0.000 1.064 241 F CA -0.995 56.699 58.000 -0.510 0.000 1.008 241 F CB 2.004 40.718 39.000 -0.478 0.000 1.303 241 F HN 0.613 nan 8.300 nan 0.000 0.492 242 Q N 1.230 120.926 119.800 -0.173 0.000 2.456 242 Q HA 0.534 4.895 4.340 0.035 0.000 0.284 242 Q C -1.740 174.458 176.000 0.331 0.000 1.061 242 Q CA -0.962 54.911 55.803 0.118 0.000 0.799 242 Q CB 3.183 32.041 28.738 0.200 0.000 1.445 242 Q HN 0.694 nan 8.270 nan 0.000 0.411 243 K N 1.823 122.483 120.400 0.433 0.000 2.598 243 K HA 0.413 4.753 4.320 0.035 0.000 0.271 243 K C -2.029 174.649 176.600 0.132 0.000 0.947 243 K CA -0.585 55.824 56.287 0.203 0.000 0.854 243 K CB 1.341 33.984 32.500 0.239 0.000 1.401 243 K HN 0.688 nan 8.250 nan 0.000 0.415 244 W N 1.115 122.302 121.300 -0.188 0.000 3.029 244 W HA 0.847 5.525 4.660 0.029 0.000 0.339 244 W C -1.850 174.530 176.519 -0.232 0.000 1.198 244 W CA -1.100 56.008 57.345 -0.395 0.000 1.148 244 W CB 1.387 30.195 29.460 -1.086 0.000 1.451 244 W HN 0.683 nan 8.180 nan 0.000 0.564 245 A N 1.984 124.987 122.820 0.305 0.000 2.422 245 A HA 0.707 5.048 4.320 0.035 0.000 0.302 245 A C -0.823 177.105 177.584 0.573 0.000 1.041 245 A CA -0.426 51.828 52.037 0.361 0.000 0.708 245 A CB 1.656 20.772 19.000 0.194 0.000 1.257 245 A HN 0.928 nan 8.150 nan 0.000 0.414 246 S N 0.507 116.509 115.700 0.504 0.000 2.599 246 S HA 0.871 5.362 4.470 0.035 0.000 0.294 246 S C -1.089 173.509 174.600 -0.003 0.000 1.094 246 S CA -0.640 57.702 58.200 0.237 0.000 0.931 246 S CB 1.682 64.911 63.200 0.047 0.000 1.093 246 S HN 2.037 nan 8.310 nan 0.000 0.488 247 V N 1.549 121.249 119.914 -0.357 0.000 3.012 247 V HA 0.606 4.746 4.120 0.035 0.000 0.307 247 V C -1.365 174.434 176.094 -0.492 0.000 1.166 247 V CA -0.646 61.389 62.300 -0.440 0.000 0.974 247 V CB 2.235 33.670 31.823 -0.646 0.000 1.040 247 V HN 1.004 nan 8.190 nan 0.000 0.428 248 V N 6.202 125.902 119.914 -0.357 0.000 2.432 248 V HA 0.624 4.765 4.120 0.035 0.000 0.275 248 V C -0.183 175.671 176.094 -0.401 0.000 1.043 248 V CA -0.225 61.872 62.300 -0.338 0.000 0.925 248 V CB 1.380 33.077 31.823 -0.210 0.000 0.985 248 V HN 0.631 nan 8.190 nan 0.000 0.466 249 V N 6.585 126.225 119.914 -0.456 0.000 2.841 249 V HA 0.446 4.587 4.120 0.035 0.000 0.310 249 V C -2.502 173.426 176.094 -0.277 0.000 1.090 249 V CA -2.071 59.916 62.300 -0.520 0.000 0.930 249 V CB 2.713 33.976 31.823 -0.933 0.000 1.014 249 V HN 0.699 nan 8.190 nan 0.000 0.425 250 P HA 0.120 nan 4.420 nan 0.000 0.268 250 P C -0.498 176.785 177.300 -0.028 0.000 1.205 250 P CA -0.243 62.828 63.100 -0.049 0.000 0.771 250 P CB 0.414 32.126 31.700 0.020 0.000 0.858 251 L N 2.955 124.169 121.223 -0.014 0.000 2.490 251 L HA 0.319 4.680 4.340 0.035 0.000 0.274 251 L C 1.390 178.298 176.870 0.063 0.000 1.201 251 L CA 1.642 56.498 54.840 0.028 0.000 0.869 251 L CB -0.932 41.143 42.059 0.027 0.000 1.123 251 L HN 0.772 nan 8.230 nan 0.000 0.484 252 G N 3.284 112.146 108.800 0.104 0.000 2.148 252 G HA2 -0.286 3.695 3.960 0.035 0.000 0.254 252 G HA3 -0.286 3.695 3.960 0.035 0.000 0.254 252 G C 0.648 175.623 174.900 0.125 0.000 0.981 252 G CA 0.520 45.688 45.100 0.114 0.000 0.670 252 G HN 0.636 nan 8.290 nan 0.000 0.528 253 K N -0.590 119.897 120.400 0.145 0.000 2.826 253 K HA 0.248 4.589 4.320 0.035 0.000 0.206 253 K C 1.045 177.817 176.600 0.286 0.000 1.116 253 K CA -0.024 56.377 56.287 0.190 0.000 1.045 253 K CB 0.664 33.276 32.500 0.186 0.000 0.758 253 K HN 0.256 nan 8.250 nan 0.000 0.465 254 E N 1.010 121.371 120.200 0.269 0.000 2.150 254 E HA -0.189 4.181 4.350 0.035 0.000 0.193 254 E C 1.471 178.308 176.600 0.394 0.000 0.985 254 E CA 1.283 57.880 56.400 0.327 0.000 0.814 254 E CB 0.105 30.071 29.700 0.443 0.000 0.752 254 E HN 0.220 nan 8.360 nan 0.000 0.466 255 Q N 0.664 120.646 119.800 0.302 0.000 2.133 255 Q HA -0.188 4.173 4.340 0.035 0.000 0.208 255 Q C 1.579 177.700 176.000 0.202 0.000 0.991 255 Q CA 1.553 57.490 55.803 0.224 0.000 0.867 255 Q CB -0.380 28.445 28.738 0.145 0.000 0.911 255 Q HN 0.206 nan 8.270 nan 0.000 0.417 256 N N -0.745 118.059 118.700 0.174 0.000 2.453 256 N HA -0.074 4.686 4.740 0.035 0.000 0.183 256 N C -0.474 174.998 175.510 -0.065 0.000 1.041 256 N CA 0.703 53.759 53.050 0.009 0.000 0.900 256 N CB 0.038 38.453 38.487 -0.121 0.000 0.961 256 N HN 0.307 nan 8.380 nan 0.000 0.443 257 Y N 0.015 120.413 120.300 0.164 0.000 2.334 257 Y HA 0.384 4.947 4.550 0.021 0.000 0.328 257 Y C 0.811 176.953 175.900 0.403 0.000 1.130 257 Y CA -0.799 57.454 58.100 0.254 0.000 1.163 257 Y CB 1.427 39.968 38.460 0.135 0.000 1.207 257 Y HN -0.186 nan 8.280 nan 0.000 0.471 258 T N -1.184 113.726 114.554 0.592 0.000 2.916 258 T HA 0.450 4.821 4.350 0.035 0.000 0.305 258 T C -1.044 173.693 174.700 0.062 0.000 1.119 258 T CA -0.937 61.373 62.100 0.349 0.000 1.008 258 T CB 0.994 69.953 68.868 0.151 0.000 1.129 258 T HN 0.834 nan 8.240 nan 0.000 0.480 259 c N 2.640 120.984 118.600 -0.428 0.000 2.370 259 c HA 0.842 5.433 4.570 0.035 0.000 0.354 259 c C -0.239 173.598 174.090 -0.422 0.000 1.218 259 c CA -0.495 55.307 56.329 -0.878 0.000 2.154 259 c CB 0.265 42.063 42.510 -1.186 0.000 2.391 259 c HN 0.932 nan 8.230 nan 0.000 0.540 260 R N 3.537 123.804 120.500 -0.388 0.000 2.561 260 R HA 0.678 5.038 4.340 0.035 0.000 0.297 260 R C -1.684 174.413 176.300 -0.338 0.000 0.969 260 R CA -0.411 55.493 56.100 -0.327 0.000 0.879 260 R CB 1.963 32.123 30.300 -0.233 0.000 1.178 260 R HN 0.672 nan 8.270 nan 0.000 0.445 261 V N 5.303 124.975 119.914 -0.402 0.000 2.443 261 V HA 0.417 4.557 4.120 0.035 0.000 0.293 261 V C -1.093 174.779 176.094 -0.371 0.000 1.021 261 V CA -0.838 61.286 62.300 -0.294 0.000 0.848 261 V CB 1.425 33.128 31.823 -0.200 0.000 0.998 261 V HN 0.575 nan 8.190 nan 0.000 0.424 262 Y N 3.555 123.810 120.300 -0.074 0.000 2.360 262 Y HA 0.726 5.293 4.550 0.028 0.000 0.337 262 Y C 0.238 176.124 175.900 -0.024 0.000 1.039 262 Y CA -0.431 57.642 58.100 -0.046 0.000 1.109 262 Y CB 1.489 39.915 38.460 -0.057 0.000 1.201 262 Y HN 0.645 nan 8.280 nan 0.000 0.458 263 H N 2.619 121.707 119.070 0.030 0.000 3.129 263 H HA 0.083 4.659 4.556 0.033 0.000 0.342 263 H C 0.152 175.486 175.328 0.009 0.000 1.092 263 H CA -0.484 55.542 56.048 -0.037 0.000 1.310 263 H CB 1.881 31.569 29.762 -0.123 0.000 1.932 263 H HN 0.965 nan 8.280 nan 0.000 0.507 264 E N 2.165 122.218 120.200 -0.245 0.000 2.331 264 E HA -0.087 4.283 4.350 0.035 0.000 0.199 264 E C 1.200 177.850 176.600 0.084 0.000 1.008 264 E CA 1.214 57.567 56.400 -0.078 0.000 0.843 264 E CB -0.012 29.599 29.700 -0.148 0.000 0.761 264 E HN 0.648 nan 8.360 nan 0.000 0.507 265 G N 1.175 110.155 108.800 0.300 0.000 2.712 265 G HA2 0.062 4.043 3.960 0.035 0.000 0.212 265 G HA3 0.062 4.043 3.960 0.035 0.000 0.212 265 G C 0.697 175.710 174.900 0.188 0.000 1.142 265 G CA -0.231 45.042 45.100 0.289 0.000 0.789 265 G HN 0.072 nan 8.290 nan 0.000 0.535 266 L N 1.181 122.509 121.223 0.174 0.000 2.371 266 L HA 0.241 4.602 4.340 0.035 0.000 0.272 266 L C -0.621 176.293 176.870 0.073 0.000 1.124 266 L CA -1.583 53.316 54.840 0.098 0.000 0.816 266 L CB 1.570 43.674 42.059 0.074 0.000 1.129 266 L HN -0.015 nan 8.230 nan 0.000 0.448 267 P HA -0.043 nan 4.420 nan 0.000 0.224 267 P C -0.349 176.972 177.300 0.035 0.000 1.157 267 P CA 0.825 63.950 63.100 0.042 0.000 0.799 267 P CB 0.349 32.070 31.700 0.034 0.000 0.809 268 E N -0.841 119.375 120.200 0.027 0.000 2.413 268 E HA 0.566 4.937 4.350 0.035 0.000 0.277 268 E C -3.162 173.431 176.600 -0.012 0.000 0.958 268 E CA -2.771 53.639 56.400 0.018 0.000 0.779 268 E CB 0.756 30.460 29.700 0.008 0.000 1.278 268 E HN -0.247 nan 8.360 nan 0.000 0.456 269 P HA 0.050 nan 4.420 nan 0.000 0.267 269 P C -0.719 176.473 177.300 -0.180 0.000 1.200 269 P CA 0.004 62.986 63.100 -0.196 0.000 0.772 269 P CB 0.388 31.859 31.700 -0.381 0.000 0.855 270 L N 2.225 123.324 121.223 -0.206 0.000 2.350 270 L HA 0.366 4.727 4.340 0.035 0.000 0.275 270 L C 0.425 177.186 176.870 -0.181 0.000 1.099 270 L CA 0.076 54.828 54.840 -0.147 0.000 0.808 270 L CB 0.575 42.567 42.059 -0.111 0.000 1.149 270 L HN 0.315 nan 8.230 nan 0.000 0.442 271 T N 4.072 118.557 114.554 -0.115 0.000 2.840 271 T HA 0.692 5.062 4.350 0.035 0.000 0.287 271 T C -0.530 174.137 174.700 -0.054 0.000 0.991 271 T CA -0.519 61.520 62.100 -0.102 0.000 0.964 271 T CB 1.403 70.231 68.868 -0.067 0.000 0.954 271 T HN 0.132 nan 8.240 nan 0.000 0.438 272 L N 2.842 124.028 121.223 -0.061 0.000 2.333 272 L HA 0.817 5.178 4.340 0.035 0.000 0.263 272 L C 0.136 177.048 176.870 0.070 0.000 1.014 272 L CA -1.054 53.789 54.840 0.004 0.000 0.820 272 L CB 1.771 43.834 42.059 0.006 0.000 1.352 272 L HN 0.674 nan 8.230 nan 0.000 0.421 273 R N -0.583 120.006 120.500 0.147 0.000 2.855 273 R HA 0.617 4.978 4.340 0.035 0.000 0.266 273 R C -1.815 174.680 176.300 0.326 0.000 1.034 273 R CA -0.863 55.396 56.100 0.265 0.000 0.944 273 R CB 1.205 31.634 30.300 0.214 0.000 1.219 273 R HN 0.554 nan 8.270 nan 0.000 0.474 274 W N 1.954 123.388 121.300 0.223 0.000 2.316 274 W HA 0.355 5.036 4.660 0.036 0.000 0.311 274 W C -1.151 175.445 176.519 0.128 0.000 1.217 274 W CA -0.170 57.289 57.345 0.190 0.000 1.199 274 W CB 1.174 30.770 29.460 0.227 0.000 1.202 274 W HN 0.640 nan 8.180 nan 0.000 0.528 275 E N 6.880 126.679 120.200 -0.669 0.000 2.248 275 E HA 0.430 4.801 4.350 0.035 0.000 0.267 275 E C -2.081 173.825 176.600 -1.156 0.000 0.877 275 E CA -1.854 54.075 56.400 -0.785 0.000 0.759 275 E CB 1.169 30.667 29.700 -0.338 0.000 1.182 275 E HN 0.246 nan 8.360 nan 0.000 0.418 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.671 63.100 -0.716 0.000 0.800 276 P CB 0.000 31.366 31.700 -0.556 0.000 0.726