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 2byr_1_H DATA FIRST_RESID 1 DATA SEQUENCE HSQANLMRLK SDLFNRXXXY PGPTKDDPLT VTLGFTLQDI VKADSSTNEV DATA SEQUENCE DLVYYEQQRW KLNSLMWDPN EYGNITDFRT SAADIWTPDI TAYSSTRPVQ DATA SEQUENCE VLSPQIAVVT HDGSVMFIPA QRLSFMcDPT GVDSEEGATc AVKFGSWVYS DATA SEQUENCE GFEIDLKTDT DQVDLSSYYA SSKYEILSAT QTRQVQHYSC CPEPYIDVNL DATA SEQUENCE VVKFRER 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.322 175.328 -0.009 0.000 0.993 1 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 1 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 2 S N 0.855 116.575 115.700 0.033 0.000 2.406 2 S HA -0.062 4.408 4.470 0.001 0.000 0.228 2 S C 1.709 176.276 174.600 -0.055 0.000 1.020 2 S CA 1.217 59.407 58.200 -0.017 0.000 0.965 2 S CB -0.109 63.114 63.200 0.039 0.000 0.798 2 S HN 0.466 nan 8.310 nan 0.000 0.488 3 Q N 1.161 120.938 119.800 -0.038 0.000 2.119 3 Q HA 0.094 4.434 4.340 0.001 0.000 0.201 3 Q C 2.610 178.558 176.000 -0.086 0.000 0.972 3 Q CA 1.237 57.009 55.803 -0.051 0.000 0.847 3 Q CB -0.555 28.168 28.738 -0.025 0.000 0.903 3 Q HN 0.764 nan 8.270 nan 0.000 0.433 4 A N 1.548 124.306 122.820 -0.103 0.000 1.908 4 A HA -0.277 4.043 4.320 0.001 0.000 0.218 4 A C 1.705 179.200 177.584 -0.147 0.000 1.181 4 A CA 1.995 53.955 52.037 -0.128 0.000 0.627 4 A CB -0.733 18.170 19.000 -0.162 0.000 0.818 4 A HN 0.361 nan 8.150 nan 0.000 0.445 5 N N -0.736 117.861 118.700 -0.172 0.000 2.084 5 N HA -0.128 4.612 4.740 0.001 0.000 0.190 5 N C 1.577 177.007 175.510 -0.133 0.000 1.030 5 N CA 1.416 54.397 53.050 -0.115 0.000 0.849 5 N CB -0.244 38.188 38.487 -0.092 0.000 1.012 5 N HN 0.405 nan 8.380 nan 0.000 0.423 6 L N 0.182 121.308 121.223 -0.162 0.000 2.056 6 L HA -0.006 4.334 4.340 0.001 0.000 0.207 6 L C 1.876 178.567 176.870 -0.299 0.000 1.078 6 L CA 1.549 56.240 54.840 -0.248 0.000 0.749 6 L CB -0.392 41.568 42.059 -0.166 0.000 0.901 6 L HN 0.242 nan 8.230 nan 0.000 0.433 7 M N -0.860 118.622 119.600 -0.197 0.000 2.229 7 M HA -0.181 4.299 4.480 0.001 0.000 0.264 7 M C 2.451 178.635 176.300 -0.194 0.000 1.063 7 M CA 1.428 56.622 55.300 -0.176 0.000 1.114 7 M CB -0.969 31.567 32.600 -0.106 0.000 1.387 7 M HN 0.331 nan 8.290 nan 0.000 0.420 8 R N 0.149 120.551 120.500 -0.164 0.000 2.066 8 R HA -0.167 4.174 4.340 0.001 0.000 0.232 8 R C 2.177 178.362 176.300 -0.191 0.000 1.131 8 R CA 1.202 57.233 56.100 -0.115 0.000 0.955 8 R CB -0.349 29.931 30.300 -0.033 0.000 0.851 8 R HN 0.230 nan 8.270 nan 0.000 0.432 9 L N 1.501 122.504 121.223 -0.366 0.000 2.017 9 L HA -0.155 4.186 4.340 0.001 0.000 0.208 9 L C 1.731 178.074 176.870 -0.878 0.000 1.073 9 L CA 1.934 56.273 54.840 -0.836 0.000 0.745 9 L CB -0.324 41.001 42.059 -1.224 0.000 0.894 9 L HN 0.083 nan 8.230 nan 0.000 0.432 10 K N -1.201 118.688 120.400 -0.852 0.000 2.148 10 K HA -0.121 4.199 4.320 0.001 0.000 0.204 10 K C 2.336 178.598 176.600 -0.562 0.000 1.050 10 K CA 1.274 57.004 56.287 -0.929 0.000 0.942 10 K CB -0.271 31.852 32.500 -0.630 0.000 0.724 10 K HN 0.388 nan 8.250 nan 0.000 0.446 11 S N 1.331 116.836 115.700 -0.324 0.000 2.355 11 S HA -0.159 4.311 4.470 0.001 0.000 0.222 11 S C 1.387 175.894 174.600 -0.154 0.000 1.031 11 S CA 1.553 59.658 58.200 -0.159 0.000 0.993 11 S CB -0.210 62.927 63.200 -0.104 0.000 0.859 11 S HN 0.181 nan 8.310 nan 0.000 0.453 12 D N 0.940 121.221 120.400 -0.198 0.000 2.178 12 D HA -0.007 4.634 4.640 0.001 0.000 0.201 12 D C 1.807 178.012 176.300 -0.158 0.000 0.980 12 D CA 0.829 54.752 54.000 -0.130 0.000 0.842 12 D CB -0.152 40.608 40.800 -0.068 0.000 0.948 12 D HN 0.388 nan 8.370 nan 0.000 0.472 13 L N -1.368 119.654 121.223 -0.335 0.000 2.168 13 L HA 0.074 4.414 4.340 0.001 0.000 0.203 13 L C 1.970 178.803 176.870 -0.062 0.000 1.078 13 L CA 0.484 55.150 54.840 -0.291 0.000 0.780 13 L CB -0.126 41.595 42.059 -0.563 0.000 0.939 13 L HN 0.023 nan 8.230 nan 0.000 0.451 14 F N -0.542 119.384 119.950 -0.041 0.000 2.222 14 F HA 0.050 4.578 4.527 0.000 0.000 0.285 14 F C 1.125 176.929 175.800 0.006 0.000 1.068 14 F CA -0.140 57.861 58.000 0.002 0.000 1.265 14 F CB -0.008 38.989 39.000 -0.006 0.000 1.087 14 F HN -0.011 nan 8.300 nan 0.000 0.511 15 N N 1.539 120.346 118.700 0.178 0.000 3.091 15 N HA 0.195 4.935 4.740 0.001 0.000 0.301 15 N C -0.499 175.044 175.510 0.055 0.000 1.325 15 N CA 0.181 53.290 53.050 0.098 0.000 1.143 15 N CB 0.157 38.685 38.487 0.069 0.000 1.450 15 N HN 0.297 nan 8.380 nan 0.000 0.542 21 P HA 0.495 nan 4.420 nan 0.000 0.258 21 P C 0.390 177.332 177.300 -0.597 0.000 1.416 21 P CA 0.946 63.833 63.100 -0.354 0.000 0.927 21 P CB 0.308 31.893 31.700 -0.191 0.000 1.444 22 G N 1.603 109.507 108.800 -1.493 0.000 2.566 22 G HA2 -0.068 3.892 3.960 0.001 0.000 0.599 22 G HA3 -0.068 3.892 3.960 0.001 0.000 0.599 22 G C -3.287 170.984 174.900 -1.048 0.000 1.292 22 G CA -0.802 43.446 45.100 -1.420 0.000 0.922 22 G HN 0.194 nan 8.290 nan 0.000 0.514 23 P HA 0.560 nan 4.420 nan 0.000 0.279 23 P C 0.104 177.282 177.300 -0.205 0.000 1.252 23 P CA 0.445 63.308 63.100 -0.395 0.000 0.811 23 P CB 1.585 33.009 31.700 -0.460 0.000 1.035 24 T N -2.694 111.801 114.554 -0.099 0.000 2.696 24 T HA 0.385 4.735 4.350 0.001 0.000 0.291 24 T C 1.026 175.734 174.700 0.013 0.000 1.095 24 T CA -0.805 61.292 62.100 -0.005 0.000 1.026 24 T CB 1.218 70.077 68.868 -0.014 0.000 1.390 24 T HN 0.175 nan 8.240 nan 0.000 0.513 25 K N 0.155 120.579 120.400 0.039 0.000 2.148 25 K HA -0.038 4.282 4.320 0.001 0.000 0.204 25 K C 0.807 177.388 176.600 -0.031 0.000 1.050 25 K CA 1.791 58.089 56.287 0.018 0.000 0.942 25 K CB -0.230 32.281 32.500 0.019 0.000 0.724 25 K HN 0.564 nan 8.250 nan 0.000 0.446 26 D N -0.037 120.349 120.400 -0.023 0.000 2.339 26 D HA -0.038 4.602 4.640 0.001 0.000 0.217 26 D C -0.318 175.969 176.300 -0.022 0.000 1.050 26 D CA 0.628 54.610 54.000 -0.029 0.000 0.856 26 D CB 0.355 41.142 40.800 -0.022 0.000 0.922 26 D HN 0.068 nan 8.370 nan 0.000 0.518 27 D N 0.264 120.651 120.400 -0.021 0.000 2.714 27 D HA 0.135 4.775 4.640 0.001 0.000 0.264 27 D C -2.702 173.583 176.300 -0.025 0.000 1.231 27 D CA -1.896 52.096 54.000 -0.014 0.000 0.802 27 D CB 1.020 41.821 40.800 0.001 0.000 1.319 27 D HN -0.144 nan 8.370 nan 0.000 0.528 28 P HA 0.342 nan 4.420 nan 0.000 0.276 28 P C -0.949 176.338 177.300 -0.021 0.000 1.252 28 P CA -0.781 62.306 63.100 -0.021 0.000 0.802 28 P CB 1.486 33.187 31.700 0.002 0.000 1.035 29 L N 0.812 122.019 121.223 -0.027 0.000 2.408 29 L HA 0.482 4.823 4.340 0.001 0.000 0.268 29 L C -0.688 176.206 176.870 0.041 0.000 0.986 29 L CA -0.117 54.724 54.840 0.002 0.000 0.820 29 L CB 1.985 44.017 42.059 -0.044 0.000 1.303 29 L HN 0.272 nan 8.230 nan 0.000 0.411 30 T N 3.844 118.443 114.554 0.076 0.000 2.767 30 T HA 0.663 5.013 4.350 0.001 0.000 0.284 30 T C -0.677 174.108 174.700 0.142 0.000 0.973 30 T CA -0.372 61.782 62.100 0.090 0.000 0.996 30 T CB 1.278 70.189 68.868 0.072 0.000 0.927 30 T HN 0.346 nan 8.240 nan 0.000 0.456 31 V N 3.691 123.688 119.914 0.138 0.000 2.487 31 V HA 0.413 4.533 4.120 0.001 0.000 0.298 31 V C 0.265 176.437 176.094 0.130 0.000 1.028 31 V CA -0.826 61.586 62.300 0.187 0.000 0.860 31 V CB 1.946 33.864 31.823 0.159 0.000 0.991 31 V HN 0.948 nan 8.190 nan 0.000 0.427 32 T N 6.615 121.247 114.554 0.129 0.000 2.767 32 T HA 0.647 4.998 4.350 0.001 0.000 0.288 32 T C -0.345 174.360 174.700 0.009 0.000 0.963 32 T CA -0.120 62.014 62.100 0.057 0.000 1.019 32 T CB 0.825 69.717 68.868 0.040 0.000 0.923 32 T HN 0.331 nan 8.240 nan 0.000 0.468 33 L N 2.504 123.694 121.223 -0.057 0.000 2.334 33 L HA 0.810 5.151 4.340 0.001 0.000 0.273 33 L C 0.412 177.125 176.870 -0.262 0.000 1.013 33 L CA -0.373 54.340 54.840 -0.212 0.000 0.816 33 L CB 1.819 43.727 42.059 -0.251 0.000 1.278 33 L HN 0.826 nan 8.230 nan 0.000 0.431 34 G N 2.120 110.660 108.800 -0.434 0.000 2.734 34 G HA2 0.533 4.493 3.960 0.001 0.000 0.293 34 G HA3 0.533 4.493 3.960 0.001 0.000 0.293 34 G C -1.625 173.011 174.900 -0.439 0.000 1.422 34 G CA -0.351 44.562 45.100 -0.311 0.000 1.177 34 G HN 0.192 nan 8.290 nan 0.000 0.565 35 F N 1.207 121.084 119.950 -0.122 0.000 2.404 35 F HA 0.592 5.119 4.527 0.000 0.000 0.339 35 F C 0.754 176.523 175.800 -0.051 0.000 1.105 35 F CA -0.426 57.492 58.000 -0.137 0.000 1.087 35 F CB 2.630 41.441 39.000 -0.316 0.000 1.143 35 F HN 0.212 nan 8.300 nan 0.000 0.491 36 T N 4.829 119.488 114.554 0.174 0.000 2.791 36 T HA 0.390 4.741 4.350 0.001 0.000 0.288 36 T C -0.913 173.824 174.700 0.061 0.000 0.999 36 T CA -0.441 61.717 62.100 0.097 0.000 0.952 36 T CB 0.930 69.855 68.868 0.096 0.000 0.938 36 T HN 0.313 nan 8.240 nan 0.000 0.444 37 L N 4.166 125.436 121.223 0.079 0.000 2.265 37 L HA 0.375 4.715 4.340 0.001 0.000 0.288 37 L C 1.075 178.044 176.870 0.165 0.000 1.058 37 L CA 0.207 55.127 54.840 0.134 0.000 0.809 37 L CB 0.962 43.101 42.059 0.134 0.000 1.179 37 L HN 0.521 nan 8.230 nan 0.000 0.429 38 Q N 2.102 121.924 119.800 0.037 0.000 2.390 38 Q HA 0.278 4.619 4.340 0.001 0.000 0.216 38 Q C -0.420 175.428 176.000 -0.253 0.000 0.916 38 Q CA 0.371 56.103 55.803 -0.119 0.000 0.911 38 Q CB 0.747 29.319 28.738 -0.277 0.000 1.035 38 Q HN 0.676 nan 8.270 nan 0.000 0.541 39 D N -0.742 119.594 120.400 -0.107 0.000 2.746 39 D HA 0.239 4.879 4.640 0.001 0.000 0.211 39 D C -1.366 174.986 176.300 0.087 0.000 1.242 39 D CA -0.223 53.666 54.000 -0.186 0.000 0.790 39 D CB 1.248 41.951 40.800 -0.162 0.000 1.744 39 D HN -0.095 nan 8.370 nan 0.000 0.520 40 I N 3.999 124.692 120.570 0.205 0.000 2.308 40 I HA 0.121 4.292 4.170 0.001 0.000 0.293 40 I C 1.461 177.672 176.117 0.157 0.000 1.078 40 I CA -0.439 60.913 61.300 0.086 0.000 1.292 40 I CB 1.280 39.208 38.000 -0.119 0.000 1.423 40 I HN 0.267 nan 8.210 nan 0.000 0.493 41 V N 5.318 125.289 119.914 0.095 0.000 2.535 41 V HA 0.005 4.125 4.120 0.001 0.000 0.246 41 V C 0.803 177.007 176.094 0.184 0.000 1.045 41 V CA 1.222 63.599 62.300 0.127 0.000 1.058 41 V CB -0.340 31.520 31.823 0.061 0.000 0.689 41 V HN 0.705 nan 8.190 nan 0.000 0.461 42 K N -0.276 120.185 120.400 0.102 0.000 2.542 42 K HA 0.661 4.981 4.320 0.001 0.000 0.259 42 K C -1.752 174.825 176.600 -0.038 0.000 0.932 42 K CA -0.328 56.025 56.287 0.110 0.000 0.820 42 K CB 2.262 34.800 32.500 0.065 0.000 1.345 42 K HN 0.101 nan 8.250 nan 0.000 0.432 43 A N 3.131 125.959 122.820 0.014 0.000 2.363 43 A HA 0.285 4.606 4.320 0.001 0.000 0.296 43 A C -1.432 176.171 177.584 0.032 0.000 1.237 43 A CA -0.597 51.410 52.037 -0.049 0.000 0.773 43 A CB 0.960 19.906 19.000 -0.089 0.000 1.153 43 A HN 0.653 nan 8.150 nan 0.000 0.473 44 D N 2.719 123.112 120.400 -0.013 0.000 2.428 44 D HA 0.221 4.861 4.640 0.001 0.000 0.221 44 D C 1.393 177.688 176.300 -0.007 0.000 1.123 44 D CA 0.500 54.501 54.000 0.001 0.000 0.869 44 D CB 1.160 41.952 40.800 -0.014 0.000 1.032 44 D HN 0.458 nan 8.370 nan 0.000 0.506 45 S N 1.593 117.300 115.700 0.011 0.000 2.481 45 S HA -0.153 4.317 4.470 0.001 0.000 0.231 45 S C 1.832 176.431 174.600 -0.002 0.000 0.996 45 S CA 1.007 59.209 58.200 0.004 0.000 0.942 45 S CB -0.145 63.064 63.200 0.015 0.000 0.768 45 S HN 0.357 nan 8.310 nan 0.000 0.520 46 S N 1.857 117.558 115.700 0.001 0.000 2.406 46 S HA -0.075 4.395 4.470 0.001 0.000 0.228 46 S C 1.821 176.416 174.600 -0.007 0.000 1.020 46 S CA 1.208 59.407 58.200 -0.001 0.000 0.965 46 S CB -1.058 62.143 63.200 0.002 0.000 0.798 46 S HN 0.797 nan 8.310 nan 0.000 0.488 47 T N -2.355 112.191 114.554 -0.013 0.000 3.040 47 T HA 0.290 4.641 4.350 0.001 0.000 0.266 47 T C 0.120 174.800 174.700 -0.032 0.000 1.005 47 T CA -0.208 61.880 62.100 -0.020 0.000 0.906 47 T CB -0.443 68.413 68.868 -0.020 0.000 1.082 47 T HN 0.234 nan 8.240 nan 0.000 0.531 48 N N 2.322 120.999 118.700 -0.037 0.000 2.696 48 N HA -0.128 4.612 4.740 0.001 0.000 0.256 48 N C -0.900 174.549 175.510 -0.102 0.000 1.031 48 N CA 0.850 53.865 53.050 -0.057 0.000 0.730 48 N CB -1.144 37.319 38.487 -0.041 0.000 0.894 48 N HN 0.758 nan 8.380 nan 0.000 0.544 49 E N -0.653 119.475 120.200 -0.120 0.000 2.266 49 E HA 0.672 5.022 4.350 0.001 0.000 0.268 49 E C -0.690 175.762 176.600 -0.245 0.000 0.879 49 E CA -0.884 55.405 56.400 -0.186 0.000 0.762 49 E CB 2.486 32.121 29.700 -0.109 0.000 1.199 49 E HN -0.035 nan 8.360 nan 0.000 0.422 50 V N 2.732 122.389 119.914 -0.429 0.000 2.569 50 V HA 0.179 4.300 4.120 0.001 0.000 0.301 50 V C -0.950 174.981 176.094 -0.272 0.000 1.044 50 V CA -0.855 61.194 62.300 -0.418 0.000 0.874 50 V CB 2.004 33.466 31.823 -0.602 0.000 1.002 50 V HN 0.664 nan 8.190 nan 0.000 0.424 51 D N 5.356 125.694 120.400 -0.104 0.000 2.249 51 D HA 0.523 5.163 4.640 0.001 0.000 0.246 51 D C -0.611 175.730 176.300 0.068 0.000 1.114 51 D CA -0.017 53.998 54.000 0.024 0.000 0.854 51 D CB 2.051 42.863 40.800 0.021 0.000 1.132 51 D HN 0.293 nan 8.370 nan 0.000 0.461 52 L N 1.473 122.809 121.223 0.187 0.000 2.333 52 L HA 0.563 4.903 4.340 0.001 0.000 0.269 52 L C -0.286 176.708 176.870 0.206 0.000 1.010 52 L CA -1.178 53.791 54.840 0.214 0.000 0.818 52 L CB 2.190 44.438 42.059 0.314 0.000 1.306 52 L HN -0.027 nan 8.230 nan 0.000 0.430 53 V N 2.062 122.065 119.914 0.149 0.000 2.444 53 V HA 0.523 4.643 4.120 0.001 0.000 0.294 53 V C -1.107 175.034 176.094 0.080 0.000 1.022 53 V CA -0.554 61.765 62.300 0.032 0.000 0.850 53 V CB 1.312 33.109 31.823 -0.043 0.000 0.992 53 V HN 0.687 nan 8.190 nan 0.000 0.426 54 Y N 2.618 122.905 120.300 -0.022 0.000 2.609 54 Y HA 0.732 5.283 4.550 0.001 0.000 0.336 54 Y C -1.468 174.459 175.900 0.046 0.000 1.129 54 Y CA -1.866 56.199 58.100 -0.060 0.000 1.040 54 Y CB 1.152 39.631 38.460 0.032 0.000 1.310 54 Y HN 0.507 nan 8.280 nan 0.000 0.460 55 Y N 1.051 121.438 120.300 0.144 0.000 2.308 55 Y HA 0.371 4.922 4.550 0.000 0.000 0.329 55 Y C 0.153 176.131 175.900 0.130 0.000 1.111 55 Y CA -0.935 57.185 58.100 0.032 0.000 1.179 55 Y CB 1.632 40.085 38.460 -0.013 0.000 1.201 55 Y HN 0.662 nan 8.280 nan 0.000 0.483 56 E N 3.841 124.131 120.200 0.150 0.000 2.149 56 E HA 0.099 4.450 4.350 0.001 0.000 0.255 56 E C -1.185 175.292 176.600 -0.206 0.000 0.888 56 E CA -0.677 55.674 56.400 -0.081 0.000 0.742 56 E CB 0.985 30.686 29.700 0.003 0.000 1.164 56 E HN 0.651 nan 8.360 nan 0.000 0.422 57 Q N 3.790 123.447 119.800 -0.238 0.000 2.295 57 Q HA 0.103 4.444 4.340 0.001 0.000 0.259 57 Q C -0.927 174.987 176.000 -0.143 0.000 0.976 57 Q CA 0.053 55.757 55.803 -0.165 0.000 0.923 57 Q CB 0.789 29.456 28.738 -0.118 0.000 1.185 57 Q HN 0.515 nan 8.270 nan 0.000 0.410 58 Q N 3.993 123.781 119.800 -0.020 0.000 2.341 58 Q HA 0.463 4.803 4.340 0.001 0.000 0.268 58 Q C -1.136 175.015 176.000 0.252 0.000 1.013 58 Q CA -0.448 55.456 55.803 0.168 0.000 0.798 58 Q CB 2.096 31.041 28.738 0.346 0.000 1.253 58 Q HN 0.452 nan 8.270 nan 0.000 0.457 59 R N 2.526 123.169 120.500 0.238 0.000 2.476 59 R HA 0.556 4.896 4.340 0.001 0.000 0.305 59 R C -1.500 174.974 176.300 0.290 0.000 0.965 59 R CA -0.510 55.661 56.100 0.118 0.000 0.867 59 R CB 1.324 31.634 30.300 0.015 0.000 1.176 59 R HN 0.650 nan 8.270 nan 0.000 0.447 60 W N 1.578 122.906 121.300 0.046 0.000 3.042 60 W HA 0.598 5.258 4.660 0.001 0.000 0.342 60 W C -1.758 174.774 176.519 0.021 0.000 1.240 60 W CA -1.141 56.237 57.345 0.054 0.000 1.166 60 W CB 1.119 30.658 29.460 0.131 0.000 1.469 60 W HN 0.205 nan 8.180 nan 0.000 0.579 61 K N 2.052 122.563 120.400 0.185 0.000 2.443 61 K HA 0.679 4.999 4.320 0.001 0.000 0.252 61 K C -1.926 174.719 176.600 0.075 0.000 0.933 61 K CA -0.660 55.638 56.287 0.019 0.000 0.792 61 K CB 1.573 34.060 32.500 -0.022 0.000 1.185 61 K HN 0.760 nan 8.250 nan 0.000 0.425 62 L N 3.806 125.030 121.223 0.002 0.000 2.410 62 L HA 0.338 4.678 4.340 0.001 0.000 0.270 62 L C 0.620 177.446 176.870 -0.074 0.000 0.983 62 L CA -0.967 53.831 54.840 -0.070 0.000 0.822 62 L CB 1.845 43.795 42.059 -0.182 0.000 1.285 62 L HN 0.668 nan 8.230 nan 0.000 0.409 63 N N 0.414 119.072 118.700 -0.070 0.000 2.205 63 N HA -0.169 4.571 4.740 0.001 0.000 0.186 63 N C 1.782 177.282 175.510 -0.017 0.000 1.015 63 N CA 1.598 54.626 53.050 -0.038 0.000 0.862 63 N CB -0.058 38.415 38.487 -0.022 0.000 0.986 63 N HN 0.722 nan 8.380 nan 0.000 0.429 64 S N -0.354 115.316 115.700 -0.050 0.000 2.507 64 S HA -0.005 4.465 4.470 0.001 0.000 0.235 64 S C 1.368 175.997 174.600 0.048 0.000 0.988 64 S CA 0.567 58.762 58.200 -0.008 0.000 0.944 64 S CB -0.259 62.908 63.200 -0.055 0.000 0.762 64 S HN 0.264 nan 8.310 nan 0.000 0.526 65 L N 0.353 121.609 121.223 0.055 0.000 2.818 65 L HA 0.443 4.783 4.340 0.001 0.000 0.243 65 L C 0.311 177.321 176.870 0.233 0.000 1.185 65 L CA -0.191 54.747 54.840 0.163 0.000 0.988 65 L CB -0.024 42.129 42.059 0.157 0.000 1.292 65 L HN 0.262 nan 8.230 nan 0.000 0.519 66 M N 0.326 120.012 119.600 0.143 0.000 2.274 66 M HA 0.323 4.803 4.480 0.001 0.000 0.344 66 M C -0.958 175.508 176.300 0.276 0.000 1.161 66 M CA -0.187 55.170 55.300 0.095 0.000 1.126 66 M CB 1.263 33.863 32.600 -0.001 0.000 1.522 66 M HN 0.148 nan 8.290 nan 0.000 0.461 67 W N 1.212 122.539 121.300 0.044 0.000 3.248 67 W HA 0.450 5.110 4.660 0.000 0.000 0.311 67 W C -1.933 174.682 176.519 0.161 0.000 1.258 67 W CA -0.957 56.435 57.345 0.077 0.000 1.191 67 W CB 0.452 29.863 29.460 -0.082 0.000 1.389 67 W HN 0.394 nan 8.180 nan 0.000 0.561 68 D N 3.471 124.079 120.400 0.346 0.000 2.339 68 D HA 0.295 4.936 4.640 0.001 0.000 0.241 68 D C -1.423 175.100 176.300 0.371 0.000 1.183 68 D CA -2.328 51.796 54.000 0.207 0.000 0.859 68 D CB 1.908 42.803 40.800 0.158 0.000 1.067 68 D HN 0.109 nan 8.370 nan 0.000 0.484 69 P HA -0.099 nan 4.420 nan 0.000 0.219 69 P C 0.707 178.134 177.300 0.212 0.000 1.146 69 P CA 0.771 64.031 63.100 0.267 0.000 0.808 69 P CB 0.368 32.036 31.700 -0.053 0.000 0.779 70 N N -0.364 118.398 118.700 0.103 0.000 2.331 70 N HA -0.094 4.647 4.740 0.001 0.000 0.180 70 N C 1.252 176.769 175.510 0.012 0.000 1.019 70 N CA 0.859 53.937 53.050 0.047 0.000 0.881 70 N CB -0.566 37.929 38.487 0.013 0.000 0.972 70 N HN 0.350 nan 8.380 nan 0.000 0.435 71 E N -0.766 119.438 120.200 0.006 0.000 2.511 71 E HA -0.036 4.314 4.350 0.001 0.000 0.196 71 E C -0.282 175.988 176.600 -0.549 0.000 1.066 71 E CA 0.359 56.623 56.400 -0.227 0.000 0.871 71 E CB 0.084 29.643 29.700 -0.235 0.000 0.863 71 E HN 0.463 nan 8.360 nan 0.000 0.520 72 Y N -0.544 119.790 120.300 0.057 0.000 2.734 72 Y HA 0.266 4.817 4.550 0.000 0.000 0.251 72 Y C 0.721 176.623 175.900 0.004 0.000 1.049 72 Y CA -0.444 57.657 58.100 0.001 0.000 1.103 72 Y CB 1.174 39.615 38.460 -0.030 0.000 1.201 72 Y HN 0.005 nan 8.280 nan 0.000 0.618 73 G N 2.300 111.148 108.800 0.081 0.000 2.371 73 G HA2 -0.408 3.553 3.960 0.001 0.000 0.299 73 G HA3 -0.408 3.553 3.960 0.001 0.000 0.299 73 G C 0.632 175.582 174.900 0.084 0.000 1.014 73 G CA 0.999 46.135 45.100 0.061 0.000 1.097 73 G HN 0.853 nan 8.290 nan 0.000 0.512 74 N N -2.140 116.616 118.700 0.094 0.000 2.778 74 N HA -0.214 4.526 4.740 0.001 0.000 0.249 74 N C 0.525 176.102 175.510 0.111 0.000 1.069 74 N CA 0.920 54.015 53.050 0.075 0.000 0.831 74 N CB -0.857 37.657 38.487 0.045 0.000 1.142 74 N HN 0.708 nan 8.380 nan 0.000 0.573 75 I N 2.002 122.684 120.570 0.187 0.000 2.406 75 I HA 0.008 4.178 4.170 0.001 0.000 0.293 75 I C 1.847 178.216 176.117 0.420 0.000 1.101 75 I CA 0.335 61.778 61.300 0.237 0.000 1.334 75 I CB 0.963 39.058 38.000 0.157 0.000 1.421 75 I HN 0.201 nan 8.210 nan 0.000 0.513 76 T N 0.340 115.067 114.554 0.288 0.000 3.040 76 T HA 0.095 4.445 4.350 0.001 0.000 0.252 76 T C 0.248 175.200 174.700 0.420 0.000 1.064 76 T CA -0.037 62.187 62.100 0.207 0.000 1.110 76 T CB -0.014 68.865 68.868 0.019 0.000 0.921 76 T HN 0.631 nan 8.240 nan 0.000 0.480 77 D N 0.762 121.429 120.400 0.446 0.000 2.570 77 D HA 0.550 5.190 4.640 0.001 0.000 0.244 77 D C -0.882 175.666 176.300 0.414 0.000 1.178 77 D CA -1.274 52.971 54.000 0.409 0.000 0.881 77 D CB 1.283 42.183 40.800 0.166 0.000 1.453 77 D HN 0.383 nan 8.370 nan 0.000 0.447 78 F N -2.222 117.815 119.950 0.144 0.000 2.654 78 F HA 0.754 5.281 4.527 0.000 0.000 0.308 78 F C -1.074 174.751 175.800 0.040 0.000 1.108 78 F CA -1.210 56.809 58.000 0.032 0.000 0.957 78 F CB 1.375 40.321 39.000 -0.089 0.000 1.309 78 F HN 0.107 nan 8.300 nan 0.000 0.446 79 R N 1.307 121.887 120.500 0.133 0.000 2.349 79 R HA 0.742 5.083 4.340 0.001 0.000 0.299 79 R C -0.610 175.808 176.300 0.197 0.000 1.027 79 R CA -0.319 55.814 56.100 0.055 0.000 0.958 79 R CB 1.609 31.948 30.300 0.064 0.000 1.047 79 R HN 0.918 nan 8.270 nan 0.000 0.468 80 T N 0.146 114.765 114.554 0.109 0.000 2.853 80 T HA 0.278 4.628 4.350 0.001 0.000 0.311 80 T C -0.940 173.789 174.700 0.049 0.000 1.307 80 T CA -0.587 61.623 62.100 0.184 0.000 1.019 80 T CB 1.218 70.351 68.868 0.442 0.000 1.264 80 T HN 0.484 nan 8.240 nan 0.000 0.497 81 S N 1.537 117.251 115.700 0.023 0.000 2.552 81 S HA 0.366 4.836 4.470 0.001 0.000 0.289 81 S C 1.620 176.154 174.600 -0.111 0.000 1.304 81 S CA 0.268 58.447 58.200 -0.035 0.000 1.063 81 S CB 0.242 63.419 63.200 -0.039 0.000 0.848 81 S HN 0.906 nan 8.310 nan 0.000 0.499 82 A N 4.892 127.617 122.820 -0.159 0.000 2.067 82 A HA 0.150 4.471 4.320 0.001 0.000 0.219 82 A C 2.303 179.744 177.584 -0.238 0.000 1.158 82 A CA 1.532 53.374 52.037 -0.325 0.000 0.661 82 A CB -1.099 17.551 19.000 -0.582 0.000 0.801 82 A HN 1.224 nan 8.150 nan 0.000 0.452 83 A N -0.369 122.360 122.820 -0.153 0.000 2.067 83 A HA -0.093 4.228 4.320 0.001 0.000 0.219 83 A C 1.288 178.791 177.584 -0.136 0.000 1.158 83 A CA 1.514 53.479 52.037 -0.120 0.000 0.661 83 A CB -0.207 18.746 19.000 -0.078 0.000 0.801 83 A HN 0.427 nan 8.150 nan 0.000 0.452 84 D N -0.471 119.813 120.400 -0.193 0.000 2.368 84 D HA 0.266 4.906 4.640 0.001 0.000 0.218 84 D C 0.362 176.403 176.300 -0.433 0.000 1.112 84 D CA 0.196 54.014 54.000 -0.304 0.000 0.834 84 D CB 0.161 40.738 40.800 -0.372 0.000 0.953 84 D HN 0.704 nan 8.370 nan 0.000 0.505 85 I N -4.521 115.921 120.570 -0.215 0.000 3.174 85 I HA 0.542 4.712 4.170 0.001 0.000 0.313 85 I C -0.773 175.417 176.117 0.122 0.000 1.155 85 I CA -1.486 59.804 61.300 -0.017 0.000 0.977 85 I CB 1.785 39.837 38.000 0.087 0.000 1.248 85 I HN -0.254 nan 8.210 nan 0.000 0.453 86 W N 3.288 124.662 121.300 0.123 0.000 2.190 86 W HA 0.565 5.225 4.660 0.001 0.000 0.330 86 W C -0.341 176.216 176.519 0.062 0.000 1.299 86 W CA 0.645 58.067 57.345 0.128 0.000 1.215 86 W CB 1.005 30.645 29.460 0.300 0.000 1.147 86 W HN 0.775 nan 8.180 nan 0.000 0.563 87 T N 4.100 117.972 114.554 -1.137 0.000 2.906 87 T HA 0.611 4.962 4.350 0.001 0.000 0.295 87 T C -2.733 170.836 174.700 -1.885 0.000 1.061 87 T CA -2.256 59.078 62.100 -1.276 0.000 1.000 87 T CB 1.683 70.205 68.868 -0.577 0.000 1.103 87 T HN 0.238 nan 8.240 nan 0.000 0.486 88 P HA 0.269 nan 4.420 nan 0.000 0.277 88 P C -0.236 176.876 177.300 -0.314 0.000 1.240 88 P CA -0.331 62.289 63.100 -0.800 0.000 0.798 88 P CB 0.450 31.884 31.700 -0.443 0.000 0.979 89 D N 2.025 122.402 120.400 -0.038 0.000 3.038 89 D HA 0.045 4.685 4.640 0.001 0.000 0.243 89 D C 0.052 176.451 176.300 0.165 0.000 1.245 89 D CA -0.146 53.904 54.000 0.083 0.000 0.871 89 D CB -0.556 40.363 40.800 0.198 0.000 1.089 89 D HN 0.079 nan 8.370 nan 0.000 0.464 90 I N 1.224 121.866 120.570 0.119 0.000 2.556 90 I HA 0.124 4.295 4.170 0.001 0.000 0.284 90 I C 0.465 176.701 176.117 0.198 0.000 1.114 90 I CA 0.222 61.626 61.300 0.173 0.000 1.418 90 I CB 0.352 38.439 38.000 0.144 0.000 1.394 90 I HN -0.006 nan 8.210 nan 0.000 0.552 91 T N 4.521 119.191 114.554 0.194 0.000 2.916 91 T HA 0.554 4.904 4.350 0.001 0.000 0.298 91 T C -0.026 174.608 174.700 -0.110 0.000 1.031 91 T CA -0.653 61.525 62.100 0.130 0.000 0.993 91 T CB 1.944 70.940 68.868 0.213 0.000 1.045 91 T HN 0.677 nan 8.240 nan 0.000 0.454 92 A N 2.125 124.833 122.820 -0.187 0.000 2.438 92 A HA 0.365 4.685 4.320 0.001 0.000 0.280 92 A C 0.497 177.946 177.584 -0.226 0.000 1.160 92 A CA -0.105 51.540 52.037 -0.653 0.000 0.821 92 A CB -0.385 18.310 19.000 -0.509 0.000 1.101 92 A HN 0.871 nan 8.150 nan 0.000 0.515 93 Y N 2.022 122.187 120.300 -0.225 0.000 2.373 93 Y HA -0.084 4.466 4.550 0.001 0.000 0.293 93 Y C 2.185 178.082 175.900 -0.004 0.000 1.129 93 Y CA 1.300 59.402 58.100 0.003 0.000 1.226 93 Y CB -0.205 38.278 38.460 0.038 0.000 1.000 93 Y HN 0.730 nan 8.280 nan 0.000 0.549 94 S N -0.956 114.785 115.700 0.068 0.000 2.562 94 S HA 0.234 4.704 4.470 0.001 0.000 0.246 94 S C 0.325 174.987 174.600 0.103 0.000 1.056 94 S CA -0.444 57.812 58.200 0.092 0.000 1.042 94 S CB -0.645 62.620 63.200 0.108 0.000 0.822 94 S HN 0.197 nan 8.310 nan 0.000 0.465 95 S N 1.285 117.020 115.700 0.057 0.000 2.585 95 S HA 0.327 4.797 4.470 0.001 0.000 0.273 95 S C 1.047 175.685 174.600 0.063 0.000 1.339 95 S CA 0.247 58.493 58.200 0.076 0.000 1.028 95 S CB 0.973 64.190 63.200 0.029 0.000 0.906 95 S HN 0.579 nan 8.310 nan 0.000 0.528 96 T N -0.545 114.046 114.554 0.062 0.000 2.971 96 T HA 0.344 4.695 4.350 0.001 0.000 0.252 96 T C 0.513 175.222 174.700 0.016 0.000 1.022 96 T CA -0.450 61.668 62.100 0.030 0.000 0.980 96 T CB -0.101 68.776 68.868 0.016 0.000 1.044 96 T HN 0.698 nan 8.240 nan 0.000 0.501 97 R N 1.124 121.637 120.500 0.022 0.000 2.808 97 R HA 0.576 4.917 4.340 0.001 0.000 0.272 97 R C -3.154 173.150 176.300 0.007 0.000 0.995 97 R CA -2.314 53.792 56.100 0.010 0.000 0.917 97 R CB 0.634 30.942 30.300 0.014 0.000 1.217 97 R HN 0.038 nan 8.270 nan 0.000 0.471 98 P HA -0.008 nan 4.420 nan 0.000 0.266 98 P C -0.318 176.985 177.300 0.006 0.000 1.195 98 P CA -0.214 62.879 63.100 -0.013 0.000 0.768 98 P CB 0.410 32.098 31.700 -0.020 0.000 0.838 99 V N 3.894 123.815 119.914 0.012 0.000 2.763 99 V HA -0.044 4.076 4.120 0.001 0.000 0.306 99 V C 0.719 176.817 176.094 0.005 0.000 1.059 99 V CA 0.510 62.826 62.300 0.028 0.000 1.138 99 V CB -0.081 31.772 31.823 0.049 0.000 0.940 99 V HN 0.505 nan 8.190 nan 0.000 0.489 100 Q N 2.975 122.772 119.800 -0.004 0.000 2.307 100 Q HA 0.503 4.843 4.340 0.001 0.000 0.262 100 Q C -0.958 175.020 176.000 -0.037 0.000 0.961 100 Q CA -0.649 55.144 55.803 -0.017 0.000 0.882 100 Q CB 2.279 31.008 28.738 -0.015 0.000 1.264 100 Q HN 0.585 nan 8.270 nan 0.000 0.446 101 V N 4.439 124.335 119.914 -0.029 0.000 2.546 101 V HA 0.131 4.251 4.120 0.001 0.000 0.284 101 V C 0.783 176.854 176.094 -0.038 0.000 1.050 101 V CA 0.122 62.399 62.300 -0.039 0.000 0.981 101 V CB 1.075 32.889 31.823 -0.014 0.000 0.990 101 V HN 0.788 nan 8.190 nan 0.000 0.474 102 L N 3.105 124.298 121.223 -0.049 0.000 2.672 102 L HA 0.232 4.573 4.340 0.001 0.000 0.236 102 L C 0.844 177.693 176.870 -0.034 0.000 1.092 102 L CA 0.195 55.013 54.840 -0.036 0.000 0.887 102 L CB 0.535 42.575 42.059 -0.033 0.000 1.168 102 L HN 0.748 nan 8.230 nan 0.000 0.502 103 S N -0.407 115.265 115.700 -0.048 0.000 2.607 103 S HA 0.669 5.139 4.470 0.001 0.000 0.303 103 S C -2.669 171.916 174.600 -0.025 0.000 1.086 103 S CA -1.446 56.721 58.200 -0.055 0.000 0.995 103 S CB 1.373 64.505 63.200 -0.113 0.000 1.084 103 S HN -0.153 nan 8.310 nan 0.000 0.507 104 P HA 0.120 nan 4.420 nan 0.000 0.269 104 P C -0.975 176.368 177.300 0.070 0.000 1.209 104 P CA -0.141 62.971 63.100 0.020 0.000 0.776 104 P CB 0.230 31.938 31.700 0.012 0.000 0.876 105 Q N 2.438 122.303 119.800 0.109 0.000 2.571 105 Q HA 0.426 4.767 4.340 0.001 0.000 0.222 105 Q C -0.216 175.881 176.000 0.161 0.000 1.167 105 Q CA -0.002 55.942 55.803 0.235 0.000 0.966 105 Q CB 0.079 28.929 28.738 0.187 0.000 1.274 105 Q HN 0.470 nan 8.270 nan 0.000 0.552 106 I N 0.754 121.453 120.570 0.214 0.000 2.619 106 I HA 0.630 4.800 4.170 0.001 0.000 0.292 106 I C -0.600 175.614 176.117 0.160 0.000 1.100 106 I CA -0.944 60.417 61.300 0.102 0.000 1.043 106 I CB 2.087 40.123 38.000 0.060 0.000 1.239 106 I HN 0.373 nan 8.210 nan 0.000 0.420 107 A N 5.281 128.117 122.820 0.027 0.000 2.350 107 A HA 0.908 5.228 4.320 0.001 0.000 0.318 107 A C -0.953 176.572 177.584 -0.098 0.000 1.132 107 A CA -0.617 51.427 52.037 0.012 0.000 0.811 107 A CB 1.738 20.660 19.000 -0.130 0.000 1.313 107 A HN 0.408 nan 8.150 nan 0.000 0.454 108 V N 1.149 120.978 119.914 -0.141 0.000 2.384 108 V HA 0.466 4.586 4.120 0.001 0.000 0.287 108 V C -0.457 175.452 176.094 -0.309 0.000 1.020 108 V CA -0.466 61.707 62.300 -0.211 0.000 0.850 108 V CB 1.169 32.915 31.823 -0.129 0.000 0.987 108 V HN 0.604 nan 8.190 nan 0.000 0.436 109 V N 3.970 123.598 119.914 -0.477 0.000 2.459 109 V HA 0.559 4.679 4.120 0.001 0.000 0.295 109 V C 0.319 176.342 176.094 -0.118 0.000 1.029 109 V CA -0.293 61.772 62.300 -0.391 0.000 0.874 109 V CB 2.025 33.525 31.823 -0.539 0.000 0.985 109 V HN 0.943 nan 8.190 nan 0.000 0.438 110 T N 1.945 116.450 114.554 -0.081 0.000 2.925 110 T HA 0.314 4.665 4.350 0.001 0.000 0.285 110 T C 1.135 175.543 174.700 -0.486 0.000 1.021 110 T CA -0.086 61.941 62.100 -0.122 0.000 1.042 110 T CB 1.219 69.968 68.868 -0.198 0.000 1.037 110 T HN 0.978 nan 8.240 nan 0.000 0.481 111 H N 0.769 119.239 119.070 -0.999 0.000 2.457 111 H HA -0.115 4.442 4.556 0.001 0.000 0.297 111 H C 1.428 176.254 175.328 -0.836 0.000 1.092 111 H CA 1.911 56.906 56.048 -1.755 0.000 1.309 111 H CB -0.215 28.713 29.762 -1.389 0.000 1.382 111 H HN 0.585 nan 8.280 nan 0.000 0.535 112 D N -0.185 119.600 120.400 -1.025 0.000 2.378 112 D HA 0.027 4.667 4.640 0.001 0.000 0.227 112 D C 1.788 177.886 176.300 -0.337 0.000 1.012 112 D CA 0.738 54.372 54.000 -0.609 0.000 0.905 112 D CB -0.424 40.040 40.800 -0.560 0.000 0.895 112 D HN 0.706 nan 8.370 nan 0.000 0.532 113 G N -0.100 108.526 108.800 -0.291 0.000 2.175 113 G HA2 -0.270 3.690 3.960 0.001 0.000 0.244 113 G HA3 -0.270 3.690 3.960 0.001 0.000 0.244 113 G C 0.339 175.139 174.900 -0.166 0.000 0.982 113 G CA 0.324 45.344 45.100 -0.134 0.000 0.641 113 G HN 0.854 nan 8.290 nan 0.000 0.527 114 S N -0.559 115.002 115.700 -0.231 0.000 2.565 114 S HA 0.703 5.173 4.470 0.001 0.000 0.276 114 S C -0.015 174.368 174.600 -0.361 0.000 1.326 114 S CA -0.131 57.907 58.200 -0.270 0.000 1.045 114 S CB 2.547 65.611 63.200 -0.227 0.000 0.918 114 S HN 1.099 nan 8.310 nan 0.000 0.505 115 V N 3.928 123.485 119.914 -0.595 0.000 2.540 115 V HA 0.527 4.647 4.120 0.001 0.000 0.302 115 V C -0.339 175.343 176.094 -0.687 0.000 1.035 115 V CA -0.663 61.174 62.300 -0.772 0.000 0.873 115 V CB 1.591 32.575 31.823 -1.398 0.000 0.992 115 V HN 1.035 nan 8.190 nan 0.000 0.428 116 M N 5.397 124.757 119.600 -0.400 0.000 2.311 116 M HA 0.708 5.189 4.480 0.001 0.000 0.325 116 M C -1.950 174.318 176.300 -0.052 0.000 1.061 116 M CA -0.520 54.650 55.300 -0.216 0.000 0.957 116 M CB 1.654 34.173 32.600 -0.136 0.000 1.646 116 M HN 0.637 nan 8.290 nan 0.000 0.434 117 F N 6.773 126.638 119.950 -0.141 0.000 2.585 117 F HA 0.585 5.112 4.527 0.000 0.000 0.319 117 F C -1.881 173.912 175.800 -0.012 0.000 1.165 117 F CA -1.129 56.849 58.000 -0.037 0.000 0.949 117 F CB 1.214 40.282 39.000 0.114 0.000 1.218 117 F HN 0.478 nan 8.300 nan 0.000 0.453 118 I N 8.476 128.807 120.570 -0.399 0.000 2.668 118 I HA 0.267 4.437 4.170 0.001 0.000 0.276 118 I C -2.460 173.342 176.117 -0.525 0.000 1.139 118 I CA -1.621 59.432 61.300 -0.413 0.000 1.133 118 I CB 1.115 38.964 38.000 -0.251 0.000 1.327 118 I HN 0.311 nan 8.210 nan 0.000 0.520 119 P HA 0.267 nan 4.420 nan 0.000 0.280 119 P C -0.355 176.806 177.300 -0.232 0.000 1.244 119 P CA -0.155 62.672 63.100 -0.455 0.000 0.784 119 P CB 1.600 33.014 31.700 -0.477 0.000 0.913 120 A N 4.034 126.762 122.820 -0.154 0.000 2.331 120 A HA 0.434 4.754 4.320 0.001 0.000 0.283 120 A C -0.018 177.473 177.584 -0.154 0.000 1.142 120 A CA -0.232 51.785 52.037 -0.032 0.000 0.812 120 A CB 0.282 19.327 19.000 0.076 0.000 1.074 120 A HN 0.603 nan 8.150 nan 0.000 0.497 121 Q N 0.581 120.185 119.800 -0.327 0.000 2.379 121 Q HA 0.459 4.799 4.340 0.001 0.000 0.278 121 Q C -0.865 174.904 176.000 -0.385 0.000 1.068 121 Q CA -0.763 54.820 55.803 -0.366 0.000 0.816 121 Q CB 2.898 31.375 28.738 -0.434 0.000 1.387 121 Q HN 0.773 nan 8.270 nan 0.000 0.413 122 R N 1.982 122.381 120.500 -0.169 0.000 2.295 122 R HA 0.527 4.867 4.340 0.001 0.000 0.324 122 R C -1.670 174.647 176.300 0.028 0.000 0.968 122 R CA -0.605 55.458 56.100 -0.062 0.000 0.837 122 R CB 0.793 31.078 30.300 -0.026 0.000 1.133 122 R HN 0.537 nan 8.270 nan 0.000 0.450 123 L N 2.887 124.203 121.223 0.156 0.000 2.356 123 L HA 0.426 4.767 4.340 0.001 0.000 0.277 123 L C -1.073 175.947 176.870 0.249 0.000 0.996 123 L CA 0.002 54.988 54.840 0.244 0.000 0.822 123 L CB 2.278 44.600 42.059 0.438 0.000 1.256 123 L HN 0.502 nan 8.230 nan 0.000 0.413 124 S N 5.219 121.023 115.700 0.173 0.000 2.457 124 S HA 0.741 5.211 4.470 0.001 0.000 0.289 124 S C -0.754 173.964 174.600 0.196 0.000 1.163 124 S CA -0.305 57.970 58.200 0.125 0.000 1.078 124 S CB 0.305 63.532 63.200 0.045 0.000 0.987 124 S HN 0.503 nan 8.310 nan 0.000 0.482 125 F N 0.364 120.307 119.950 -0.012 0.000 2.664 125 F HA 0.668 5.195 4.527 0.000 0.000 0.317 125 F C -0.855 174.932 175.800 -0.021 0.000 1.108 125 F CA -1.611 56.373 58.000 -0.027 0.000 0.957 125 F CB 0.943 39.910 39.000 -0.056 0.000 1.365 125 F HN 0.274 nan 8.300 nan 0.000 0.475 126 M N 2.905 122.528 119.600 0.038 0.000 2.268 126 M HA 0.351 4.831 4.480 0.001 0.000 0.349 126 M C -0.828 175.389 176.300 -0.138 0.000 1.485 126 M CA 0.110 55.381 55.300 -0.049 0.000 1.094 126 M CB 0.459 33.093 32.600 0.057 0.000 1.843 126 M HN 0.725 nan 8.290 nan 0.000 0.460 127 c N 4.080 122.549 118.600 -0.218 0.000 2.924 127 c HA 0.255 4.825 4.570 0.001 0.000 0.400 127 c C -1.221 172.812 174.090 -0.094 0.000 1.032 127 c CA -1.016 55.205 56.329 -0.180 0.000 1.236 127 c CB 1.035 43.273 42.510 -0.454 0.000 1.660 127 c HN 0.902 nan 8.230 nan 0.000 0.510 128 D N 6.777 127.160 120.400 -0.029 0.000 2.336 128 D HA 0.391 5.031 4.640 0.001 0.000 0.249 128 D C -1.390 174.900 176.300 -0.017 0.000 1.213 128 D CA -1.590 52.397 54.000 -0.021 0.000 0.870 128 D CB 1.378 42.170 40.800 -0.012 0.000 1.076 128 D HN 0.500 nan 8.370 nan 0.000 0.483 129 P HA 0.083 nan 4.420 nan 0.000 0.256 129 P C -0.228 177.023 177.300 -0.081 0.000 1.384 129 P CA -0.297 62.781 63.100 -0.037 0.000 0.879 129 P CB -0.105 31.607 31.700 0.020 0.000 1.403 130 T N 0.871 115.391 114.554 -0.058 0.000 2.891 130 T HA 0.261 4.612 4.350 0.001 0.000 0.296 130 T C 1.542 176.189 174.700 -0.087 0.000 1.025 130 T CA 1.715 63.782 62.100 -0.054 0.000 1.149 130 T CB -0.275 68.571 68.868 -0.037 0.000 1.007 130 T HN 0.415 nan 8.240 nan 0.000 0.528 131 G N 2.067 110.821 108.800 -0.076 0.000 2.195 131 G HA2 -0.291 3.670 3.960 0.001 0.000 0.246 131 G HA3 -0.291 3.670 3.960 0.001 0.000 0.246 131 G C 1.086 175.914 174.900 -0.121 0.000 0.984 131 G CA 0.220 45.268 45.100 -0.087 0.000 0.633 131 G HN 0.708 nan 8.290 nan 0.000 0.525 132 V N 2.115 121.937 119.914 -0.153 0.000 2.720 132 V HA -0.018 4.103 4.120 0.001 0.000 0.256 132 V C 2.022 178.092 176.094 -0.040 0.000 1.082 132 V CA 2.640 64.835 62.300 -0.176 0.000 1.101 132 V CB -0.198 31.527 31.823 -0.164 0.000 0.693 132 V HN 0.681 nan 8.190 nan 0.000 0.479 133 D N -0.064 120.324 120.400 -0.019 0.000 2.413 133 D HA 0.067 4.707 4.640 0.001 0.000 0.237 133 D C 0.519 176.809 176.300 -0.016 0.000 1.171 133 D CA 0.691 54.690 54.000 -0.002 0.000 0.839 133 D CB 0.087 40.890 40.800 0.005 0.000 0.950 133 D HN 0.598 nan 8.370 nan 0.000 0.499 134 S N -1.730 113.952 115.700 -0.030 0.000 2.720 134 S HA 0.280 4.751 4.470 0.001 0.000 0.287 134 S C 0.781 175.362 174.600 -0.031 0.000 1.168 134 S CA -0.799 57.383 58.200 -0.029 0.000 0.832 134 S CB 2.445 65.625 63.200 -0.033 0.000 1.166 134 S HN -0.060 nan 8.310 nan 0.000 0.493 135 E N 0.381 120.566 120.200 -0.025 0.000 2.072 135 E HA -0.131 4.219 4.350 0.001 0.000 0.191 135 E C 1.419 178.002 176.600 -0.029 0.000 0.985 135 E CA 1.433 57.819 56.400 -0.022 0.000 0.801 135 E CB -0.182 29.508 29.700 -0.016 0.000 0.750 135 E HN 0.725 nan 8.360 nan 0.000 0.452 136 E N -0.148 120.030 120.200 -0.036 0.000 2.118 136 E HA -0.013 4.337 4.350 0.001 0.000 0.195 136 E C 0.959 177.518 176.600 -0.068 0.000 0.992 136 E CA 0.880 57.254 56.400 -0.044 0.000 0.804 136 E CB -0.265 29.409 29.700 -0.043 0.000 0.741 136 E HN 0.402 nan 8.360 nan 0.000 0.458 137 G N -0.089 108.655 108.800 -0.093 0.000 2.782 137 G HA2 -0.039 3.922 3.960 0.001 0.000 0.228 137 G HA3 -0.039 3.922 3.960 0.001 0.000 0.228 137 G C -0.183 174.576 174.900 -0.236 0.000 1.372 137 G CA -0.574 44.424 45.100 -0.171 0.000 0.862 137 G HN 0.583 nan 8.290 nan 0.000 0.547 138 A N -1.113 121.434 122.820 -0.455 0.000 2.281 138 A HA 0.964 5.284 4.320 0.001 0.000 0.329 138 A C 0.357 177.771 177.584 -0.284 0.000 1.122 138 A CA 0.632 52.415 52.037 -0.423 0.000 0.850 138 A CB 1.408 20.040 19.000 -0.614 0.000 1.207 138 A HN 1.742 nan 8.150 nan 0.000 0.495 139 T N 0.077 114.580 114.554 -0.084 0.000 2.879 139 T HA 0.547 4.897 4.350 0.001 0.000 0.290 139 T C -1.028 173.755 174.700 0.138 0.000 0.993 139 T CA -0.243 61.890 62.100 0.056 0.000 0.975 139 T CB 0.789 69.673 68.868 0.026 0.000 0.981 139 T HN 0.718 nan 8.240 nan 0.000 0.439 140 c N 2.353 121.096 118.600 0.238 0.000 2.797 140 c HA 0.964 5.534 4.570 0.001 0.000 0.306 140 c C -0.163 174.053 174.090 0.211 0.000 1.207 140 c CA -0.602 55.885 56.329 0.262 0.000 1.507 140 c CB 1.214 43.948 42.510 0.373 0.000 2.028 140 c HN 1.107 nan 8.230 nan 0.000 0.475 141 A N 1.443 124.375 122.820 0.186 0.000 2.435 141 A HA 0.910 5.230 4.320 0.001 0.000 0.304 141 A C -1.281 176.278 177.584 -0.042 0.000 1.064 141 A CA -0.500 51.561 52.037 0.039 0.000 0.727 141 A CB 1.610 20.628 19.000 0.030 0.000 1.284 141 A HN 1.385 nan 8.150 nan 0.000 0.415 142 V N 1.859 121.612 119.914 -0.269 0.000 2.808 142 V HA 0.616 4.736 4.120 0.001 0.000 0.308 142 V C -1.153 174.734 176.094 -0.345 0.000 1.099 142 V CA -0.752 61.296 62.300 -0.420 0.000 0.920 142 V CB 2.034 33.289 31.823 -0.947 0.000 1.014 142 V HN 0.922 nan 8.190 nan 0.000 0.425 143 K N 5.702 125.923 120.400 -0.300 0.000 2.138 143 K HA 0.662 4.982 4.320 0.001 0.000 0.263 143 K C -1.547 174.725 176.600 -0.548 0.000 0.965 143 K CA -0.177 56.003 56.287 -0.179 0.000 0.868 143 K CB 1.873 34.415 32.500 0.071 0.000 1.083 143 K HN 0.553 nan 8.250 nan 0.000 0.443 144 F N 0.346 120.095 119.950 -0.335 0.000 2.520 144 F HA 0.658 5.186 4.527 0.001 0.000 0.322 144 F C 0.681 176.242 175.800 -0.399 0.000 1.103 144 F CA -0.355 57.402 58.000 -0.405 0.000 0.926 144 F CB 2.588 41.583 39.000 -0.009 0.000 1.154 144 F HN 0.689 nan 8.300 nan 0.000 0.453 145 G N 0.348 108.930 108.800 -0.363 0.000 2.441 145 G HA2 0.355 4.315 3.960 0.001 0.000 0.294 145 G HA3 0.355 4.315 3.960 0.001 0.000 0.294 145 G C -1.636 173.438 174.900 0.289 0.000 1.393 145 G CA -0.904 44.233 45.100 0.062 0.000 0.796 145 G HN 0.608 nan 8.290 nan 0.000 0.494 146 S N -0.584 115.349 115.700 0.388 0.000 2.562 146 S HA 0.132 4.602 4.470 0.001 0.000 0.281 146 S C 1.031 175.952 174.600 0.535 0.000 1.333 146 S CA 0.081 58.542 58.200 0.435 0.000 1.052 146 S CB 0.290 63.748 63.200 0.431 0.000 0.884 146 S HN 0.586 nan 8.310 nan 0.000 0.506 147 W N 4.222 125.677 121.300 0.257 0.000 2.453 147 W HA -0.024 4.637 4.660 0.001 0.000 0.289 147 W C 1.391 177.943 176.519 0.054 0.000 1.215 147 W CA 1.487 58.929 57.345 0.162 0.000 1.297 147 W CB 0.045 29.564 29.460 0.100 0.000 1.113 147 W HN 0.732 nan 8.180 nan 0.000 0.551 148 V N -3.345 116.613 119.914 0.074 0.000 3.572 148 V HA 0.235 4.355 4.120 0.001 0.000 0.260 148 V C -0.196 175.796 176.094 -0.169 0.000 1.324 148 V CA -0.091 62.111 62.300 -0.163 0.000 1.068 148 V CB -0.831 30.847 31.823 -0.242 0.000 0.837 148 V HN -0.057 nan 8.190 nan 0.000 0.450 149 Y N 2.754 123.136 120.300 0.136 0.000 2.334 149 Y HA 0.696 5.246 4.550 0.000 0.000 0.328 149 Y C 1.152 177.099 175.900 0.078 0.000 1.130 149 Y CA 0.051 58.216 58.100 0.107 0.000 1.163 149 Y CB 1.450 39.984 38.460 0.123 0.000 1.207 149 Y HN 0.308 nan 8.280 nan 0.000 0.471 150 S N 0.444 116.195 115.700 0.085 0.000 2.686 150 S HA 0.358 4.829 4.470 0.001 0.000 0.270 150 S C 1.524 176.008 174.600 -0.193 0.000 1.194 150 S CA -0.293 57.688 58.200 -0.365 0.000 0.990 150 S CB 0.902 63.587 63.200 -0.859 0.000 1.029 150 S HN 0.913 nan 8.310 nan 0.000 0.560 151 G N -0.030 108.555 108.800 -0.357 0.000 2.450 151 G HA2 -0.120 3.840 3.960 0.001 0.000 0.220 151 G HA3 -0.120 3.840 3.960 0.001 0.000 0.220 151 G C 0.864 175.782 174.900 0.031 0.000 1.130 151 G CA 0.525 45.534 45.100 -0.153 0.000 0.760 151 G HN 0.597 nan 8.290 nan 0.000 0.557 152 F N 0.933 120.824 119.950 -0.098 0.000 2.365 152 F HA 0.122 4.649 4.527 0.000 0.000 0.300 152 F C 2.482 178.264 175.800 -0.030 0.000 1.090 152 F CA 0.772 58.741 58.000 -0.052 0.000 1.408 152 F CB -0.225 38.744 39.000 -0.052 0.000 1.060 152 F HN 0.294 nan 8.300 nan 0.000 0.534 153 E N -0.792 119.502 120.200 0.158 0.000 2.256 153 E HA 0.242 4.592 4.350 0.001 0.000 0.198 153 E C 0.262 176.844 176.600 -0.029 0.000 0.908 153 E CA 0.360 56.798 56.400 0.064 0.000 0.915 153 E CB 0.724 30.505 29.700 0.134 0.000 0.890 153 E HN 0.094 nan 8.360 nan 0.000 0.484 154 I N 2.068 122.648 120.570 0.016 0.000 2.466 154 I HA 0.205 4.376 4.170 0.001 0.000 0.279 154 I C -1.081 175.077 176.117 0.069 0.000 1.033 154 I CA -0.764 60.547 61.300 0.019 0.000 1.123 154 I CB 1.411 39.429 38.000 0.030 0.000 1.237 154 I HN -0.032 nan 8.210 nan 0.000 0.460 155 D N 6.742 127.181 120.400 0.065 0.000 2.256 155 D HA 0.454 5.095 4.640 0.001 0.000 0.250 155 D C -0.599 175.749 176.300 0.080 0.000 1.093 155 D CA 0.057 54.100 54.000 0.072 0.000 0.882 155 D CB 1.304 42.145 40.800 0.068 0.000 1.185 155 D HN 0.296 nan 8.370 nan 0.000 0.437 156 L N 2.860 124.133 121.223 0.083 0.000 2.344 156 L HA 0.524 4.864 4.340 0.001 0.000 0.272 156 L C 0.298 177.210 176.870 0.069 0.000 1.035 156 L CA -0.720 54.170 54.840 0.084 0.000 0.807 156 L CB 1.388 43.507 42.059 0.099 0.000 1.237 156 L HN 0.325 nan 8.230 nan 0.000 0.442 157 K N 0.747 121.183 120.400 0.060 0.000 2.527 157 K HA 0.520 4.841 4.320 0.001 0.000 0.260 157 K C -1.263 175.357 176.600 0.032 0.000 0.937 157 K CA -0.515 55.800 56.287 0.047 0.000 0.826 157 K CB 2.322 34.848 32.500 0.045 0.000 1.359 157 K HN 0.695 nan 8.250 nan 0.000 0.434 158 T N -0.537 114.035 114.554 0.029 0.000 2.856 158 T HA 0.297 4.648 4.350 0.001 0.000 0.283 158 T C 0.154 174.863 174.700 0.014 0.000 1.008 158 T CA -0.744 61.366 62.100 0.017 0.000 0.997 158 T CB 1.525 70.411 68.868 0.029 0.000 0.992 158 T HN 0.457 nan 8.240 nan 0.000 0.454 159 D N 0.869 121.272 120.400 0.005 0.000 2.194 159 D HA 0.100 4.740 4.640 0.001 0.000 0.204 159 D C 0.821 177.127 176.300 0.009 0.000 0.964 159 D CA 1.217 55.220 54.000 0.005 0.000 0.846 159 D CB 0.410 41.209 40.800 -0.002 0.000 0.962 159 D HN 0.740 nan 8.370 nan 0.000 0.490 160 T N -0.346 114.215 114.554 0.011 0.000 2.916 160 T HA 0.210 4.560 4.350 0.001 0.000 0.305 160 T C -0.595 174.118 174.700 0.022 0.000 1.119 160 T CA -0.769 61.341 62.100 0.015 0.000 1.008 160 T CB 1.769 70.645 68.868 0.013 0.000 1.129 160 T HN -0.155 nan 8.240 nan 0.000 0.480 161 D N 2.305 122.719 120.400 0.023 0.000 2.340 161 D HA 0.056 4.697 4.640 0.001 0.000 0.220 161 D C 0.327 176.641 176.300 0.023 0.000 1.039 161 D CA 0.185 54.201 54.000 0.027 0.000 0.866 161 D CB 0.237 41.051 40.800 0.023 0.000 0.913 161 D HN 0.332 nan 8.370 nan 0.000 0.523 162 Q N 1.014 120.826 119.800 0.020 0.000 2.322 162 Q HA 0.272 4.613 4.340 0.001 0.000 0.256 162 Q C -0.487 175.527 176.000 0.023 0.000 0.960 162 Q CA -0.562 55.251 55.803 0.016 0.000 0.934 162 Q CB 2.281 31.027 28.738 0.013 0.000 1.200 162 Q HN 0.044 nan 8.270 nan 0.000 0.435 163 V N 2.963 122.889 119.914 0.020 0.000 2.637 163 V HA -0.056 4.064 4.120 0.001 0.000 0.296 163 V C 0.512 176.623 176.094 0.028 0.000 1.046 163 V CA -0.203 62.116 62.300 0.032 0.000 1.066 163 V CB 0.933 32.761 31.823 0.008 0.000 0.968 163 V HN 0.616 nan 8.190 nan 0.000 0.483 164 D N 4.029 124.455 120.400 0.044 0.000 2.346 164 D HA 0.143 4.783 4.640 0.001 0.000 0.260 164 D C 0.387 176.717 176.300 0.050 0.000 1.252 164 D CA 0.280 54.307 54.000 0.045 0.000 0.895 164 D CB 0.722 41.555 40.800 0.055 0.000 1.097 164 D HN 0.457 nan 8.370 nan 0.000 0.489 165 L N 2.841 124.089 121.223 0.042 0.000 2.818 165 L HA 0.053 4.393 4.340 0.001 0.000 0.243 165 L C 1.974 178.898 176.870 0.090 0.000 1.185 165 L CA -0.121 54.752 54.840 0.056 0.000 0.988 165 L CB 0.109 42.159 42.059 -0.015 0.000 1.292 165 L HN 0.314 nan 8.230 nan 0.000 0.519 166 S N -1.808 113.938 115.700 0.077 0.000 2.453 166 S HA -0.055 4.415 4.470 0.001 0.000 0.231 166 S C 1.422 176.077 174.600 0.091 0.000 1.005 166 S CA 0.756 59.001 58.200 0.075 0.000 0.949 166 S CB -0.048 63.188 63.200 0.059 0.000 0.774 166 S HN 0.350 nan 8.310 nan 0.000 0.510 167 S N -0.019 115.739 115.700 0.098 0.000 2.602 167 S HA 0.312 4.783 4.470 0.001 0.000 0.240 167 S C -0.251 174.409 174.600 0.101 0.000 0.992 167 S CA -0.754 57.498 58.200 0.086 0.000 0.971 167 S CB -0.454 62.781 63.200 0.058 0.000 0.855 167 S HN 0.566 nan 8.310 nan 0.000 0.481 168 Y N 2.887 123.204 120.300 0.028 0.000 2.610 168 Y HA 0.166 4.716 4.550 0.001 0.000 0.332 168 Y C 0.195 176.162 175.900 0.111 0.000 1.201 168 Y CA -0.838 57.293 58.100 0.052 0.000 1.465 168 Y CB 0.160 38.645 38.460 0.041 0.000 1.283 168 Y HN 0.346 nan 8.280 nan 0.000 0.563 169 Y N 6.351 126.327 120.300 -0.540 0.000 2.605 169 Y HA 0.235 4.786 4.550 0.000 0.000 0.336 169 Y C 0.959 176.777 175.900 -0.137 0.000 1.111 169 Y CA -0.554 57.361 58.100 -0.309 0.000 1.422 169 Y CB 0.464 38.715 38.460 -0.350 0.000 1.193 169 Y HN 0.785 nan 8.280 nan 0.000 0.526 170 A N 3.596 126.269 122.820 -0.246 0.000 2.070 170 A HA -0.098 4.223 4.320 0.001 0.000 0.220 170 A C 1.645 178.979 177.584 -0.415 0.000 1.159 170 A CA 1.681 53.594 52.037 -0.207 0.000 0.656 170 A CB -0.339 18.601 19.000 -0.100 0.000 0.800 170 A HN 0.628 nan 8.150 nan 0.000 0.453 171 S N -0.249 114.831 115.700 -1.034 0.000 2.588 171 S HA 0.232 4.702 4.470 0.001 0.000 0.245 171 S C 0.439 174.647 174.600 -0.653 0.000 1.021 171 S CA -0.067 57.651 58.200 -0.804 0.000 1.006 171 S CB -0.014 62.786 63.200 -0.666 0.000 0.830 171 S HN 0.479 nan 8.310 nan 0.000 0.468 172 S N 1.773 117.204 115.700 -0.449 0.000 2.568 172 S HA 0.144 4.615 4.470 0.001 0.000 0.282 172 S C 1.431 176.026 174.600 -0.007 0.000 1.338 172 S CA -0.311 57.874 58.200 -0.025 0.000 1.045 172 S CB 0.445 63.699 63.200 0.090 0.000 0.873 172 S HN 0.159 nan 8.310 nan 0.000 0.516 173 K N 2.279 122.663 120.400 -0.026 0.000 2.281 173 K HA -0.035 4.285 4.320 0.001 0.000 0.203 173 K C -0.407 175.917 176.600 -0.460 0.000 1.046 173 K CA 1.210 57.329 56.287 -0.280 0.000 0.938 173 K CB -0.248 31.993 32.500 -0.432 0.000 0.737 173 K HN 0.663 nan 8.250 nan 0.000 0.458 174 Y N 0.545 120.957 120.300 0.186 0.000 2.446 174 Y HA 0.234 4.784 4.550 0.001 0.000 0.345 174 Y C 0.210 176.270 175.900 0.267 0.000 0.984 174 Y CA -1.420 56.829 58.100 0.249 0.000 1.058 174 Y CB 1.458 40.123 38.460 0.341 0.000 1.220 174 Y HN -0.051 nan 8.280 nan 0.000 0.455 175 E N 2.958 123.349 120.200 0.319 0.000 2.191 175 E HA 0.493 4.843 4.350 0.001 0.000 0.274 175 E C -1.267 175.385 176.600 0.087 0.000 0.948 175 E CA -0.822 55.676 56.400 0.164 0.000 0.802 175 E CB 1.231 30.988 29.700 0.095 0.000 1.137 175 E HN 0.435 nan 8.360 nan 0.000 0.397 176 I N 5.119 125.604 120.570 -0.141 0.000 2.352 176 I HA 0.046 4.217 4.170 0.001 0.000 0.290 176 I C 1.147 177.226 176.117 -0.063 0.000 1.036 176 I CA -0.273 60.943 61.300 -0.141 0.000 1.336 176 I CB 0.606 38.377 38.000 -0.382 0.000 1.407 176 I HN 0.834 nan 8.210 nan 0.000 0.497 177 L N 4.288 125.511 121.223 0.001 0.000 2.102 177 L HA 0.021 4.361 4.340 0.001 0.000 0.202 177 L C 0.795 177.657 176.870 -0.014 0.000 1.076 177 L CA 0.824 55.662 54.840 -0.004 0.000 0.761 177 L CB -0.234 41.830 42.059 0.008 0.000 0.921 177 L HN 0.802 nan 8.230 nan 0.000 0.444 178 S N -1.322 114.374 115.700 -0.007 0.000 2.547 178 S HA 0.784 5.254 4.470 0.001 0.000 0.270 178 S C -0.983 173.609 174.600 -0.014 0.000 1.150 178 S CA -0.522 57.670 58.200 -0.013 0.000 0.850 178 S CB 2.497 65.695 63.200 -0.003 0.000 1.118 178 S HN 0.116 nan 8.310 nan 0.000 0.461 179 A N 1.668 124.473 122.820 -0.025 0.000 2.414 179 A HA 0.812 5.132 4.320 0.001 0.000 0.286 179 A C -0.158 177.412 177.584 -0.024 0.000 1.073 179 A CA -0.398 51.619 52.037 -0.032 0.000 0.727 179 A CB 0.978 19.945 19.000 -0.055 0.000 1.215 179 A HN 1.577 nan 8.150 nan 0.000 0.430 180 T N -0.005 114.535 114.554 -0.023 0.000 2.932 180 T HA 0.748 5.098 4.350 0.001 0.000 0.289 180 T C -0.621 174.068 174.700 -0.018 0.000 1.039 180 T CA -0.660 61.434 62.100 -0.010 0.000 1.024 180 T CB 1.541 70.408 68.868 -0.001 0.000 1.090 180 T HN 0.900 nan 8.240 nan 0.000 0.496 181 Q N 0.663 120.471 119.800 0.012 0.000 2.294 181 Q HA 0.577 4.917 4.340 0.001 0.000 0.264 181 Q C -1.534 174.496 176.000 0.049 0.000 0.992 181 Q CA -0.868 54.957 55.803 0.037 0.000 0.747 181 Q CB 1.629 30.434 28.738 0.113 0.000 1.262 181 Q HN 0.611 nan 8.270 nan 0.000 0.452 182 T N 2.123 116.705 114.554 0.047 0.000 2.841 182 T HA 0.382 4.732 4.350 0.001 0.000 0.285 182 T C -0.614 174.122 174.700 0.060 0.000 0.991 182 T CA -0.723 61.405 62.100 0.046 0.000 0.966 182 T CB 1.528 70.416 68.868 0.033 0.000 0.962 182 T HN 0.585 nan 8.240 nan 0.000 0.438 183 R N 2.666 123.202 120.500 0.060 0.000 2.537 183 R HA 0.277 4.617 4.340 0.001 0.000 0.280 183 R C -0.408 175.926 176.300 0.057 0.000 1.058 183 R CA 0.267 56.407 56.100 0.066 0.000 1.057 183 R CB 0.447 30.782 30.300 0.059 0.000 0.973 183 R HN 0.643 nan 8.270 nan 0.000 0.438 184 Q N 2.158 121.995 119.800 0.063 0.000 2.495 184 Q HA 0.480 4.821 4.340 0.001 0.000 0.287 184 Q C -1.525 174.499 176.000 0.040 0.000 1.078 184 Q CA -1.213 54.619 55.803 0.049 0.000 0.793 184 Q CB 2.889 31.658 28.738 0.051 0.000 1.459 184 Q HN 0.533 nan 8.270 nan 0.000 0.422 185 V N -1.083 118.838 119.914 0.011 0.000 2.577 185 V HA 0.579 4.699 4.120 0.001 0.000 0.303 185 V C -0.883 175.154 176.094 -0.095 0.000 1.042 185 V CA -0.887 61.383 62.300 -0.050 0.000 0.872 185 V CB 1.555 33.339 31.823 -0.065 0.000 0.998 185 V HN 0.653 nan 8.190 nan 0.000 0.423 186 Q N 2.817 122.514 119.800 -0.172 0.000 2.359 186 Q HA 0.665 5.006 4.340 0.001 0.000 0.275 186 Q C -1.161 174.569 176.000 -0.450 0.000 1.082 186 Q CA -0.688 54.970 55.803 -0.242 0.000 0.849 186 Q CB 2.777 31.343 28.738 -0.287 0.000 1.377 186 Q HN 0.917 nan 8.270 nan 0.000 0.452 187 H N -0.290 118.597 119.070 -0.304 0.000 2.834 187 H HA 0.537 5.094 4.556 0.001 0.000 0.369 187 H C -1.062 173.961 175.328 -0.507 0.000 1.174 187 H CA -0.519 55.398 56.048 -0.219 0.000 1.165 187 H CB 1.700 31.418 29.762 -0.073 0.000 1.820 187 H HN 0.523 nan 8.280 nan 0.000 0.558 188 Y N -0.436 119.932 120.300 0.114 0.000 2.457 188 Y HA 0.044 4.594 4.550 0.000 0.000 0.343 188 Y C 1.446 177.361 175.900 0.025 0.000 0.994 188 Y CA -0.712 57.387 58.100 -0.002 0.000 1.031 188 Y CB 2.008 40.384 38.460 -0.139 0.000 1.246 188 Y HN 0.663 nan 8.280 nan 0.000 0.449 189 S N -0.673 115.108 115.700 0.135 0.000 2.387 189 S HA -0.285 4.185 4.470 0.001 0.000 0.230 189 S C 1.918 176.564 174.600 0.077 0.000 1.035 189 S CA 1.590 59.837 58.200 0.078 0.000 1.014 189 S CB -1.162 62.065 63.200 0.045 0.000 0.836 189 S HN 0.934 nan 8.310 nan 0.000 0.466 190 C N 0.875 120.221 119.300 0.076 0.000 2.413 190 C HA 0.165 4.625 4.460 0.001 0.000 0.277 190 C C 1.382 176.413 174.990 0.069 0.000 1.265 190 C CA -0.934 58.111 59.018 0.045 0.000 1.752 190 C CB -2.005 25.735 27.740 -0.000 0.000 1.998 190 C HN 0.630 nan 8.230 nan 0.000 0.489 191 C N 1.741 121.113 119.300 0.121 0.000 2.408 191 C HA 0.520 4.980 4.460 0.001 0.000 0.321 191 C C -1.068 174.015 174.990 0.155 0.000 1.245 191 C CA -0.633 58.476 59.018 0.152 0.000 1.523 191 C CB 1.162 29.046 27.740 0.240 0.000 2.178 191 C HN 0.429 nan 8.230 nan 0.000 0.488 192 P HA -0.004 nan 4.420 nan 0.000 0.242 192 P C 0.014 177.345 177.300 0.052 0.000 1.197 192 P CA 1.004 64.173 63.100 0.114 0.000 0.765 192 P CB 0.184 31.965 31.700 0.135 0.000 0.936 193 E N 0.842 120.994 120.200 -0.079 0.000 2.227 193 E HA 0.458 4.809 4.350 0.001 0.000 0.268 193 E C -2.845 173.462 176.600 -0.488 0.000 0.907 193 E CA -2.971 53.070 56.400 -0.598 0.000 0.786 193 E CB 1.270 30.531 29.700 -0.732 0.000 1.191 193 E HN -0.002 nan 8.360 nan 0.000 0.411 194 P HA 0.209 nan 4.420 nan 0.000 0.276 194 P C -1.330 175.602 177.300 -0.612 0.000 1.244 194 P CA -0.281 62.517 63.100 -0.503 0.000 0.801 194 P CB 0.356 31.829 31.700 -0.378 0.000 1.006 195 Y N 0.686 120.840 120.300 -0.243 0.000 2.406 195 Y HA 0.398 4.948 4.550 0.000 0.000 0.340 195 Y C 0.165 176.041 175.900 -0.040 0.000 0.975 195 Y CA -0.913 57.146 58.100 -0.068 0.000 1.056 195 Y CB 1.645 40.158 38.460 0.089 0.000 1.210 195 Y HN 0.098 nan 8.280 nan 0.000 0.448 196 I N 4.065 124.732 120.570 0.161 0.000 2.493 196 I HA 0.418 4.588 4.170 0.001 0.000 0.298 196 I C -0.457 175.790 176.117 0.217 0.000 0.998 196 I CA -0.838 60.542 61.300 0.134 0.000 1.137 196 I CB 1.568 39.627 38.000 0.098 0.000 1.310 196 I HN 0.701 nan 8.210 nan 0.000 0.445 197 D N 4.176 124.686 120.400 0.184 0.000 2.570 197 D HA 0.503 5.144 4.640 0.001 0.000 0.244 197 D C -1.508 174.881 176.300 0.148 0.000 1.178 197 D CA -0.439 53.682 54.000 0.202 0.000 0.881 197 D CB 2.756 43.720 40.800 0.273 0.000 1.453 197 D HN 0.154 nan 8.370 nan 0.000 0.447 198 V N 1.346 121.356 119.914 0.160 0.000 2.407 198 V HA 0.285 4.406 4.120 0.001 0.000 0.291 198 V C -0.348 175.837 176.094 0.153 0.000 1.018 198 V CA -0.828 61.569 62.300 0.163 0.000 0.842 198 V CB 1.055 33.005 31.823 0.213 0.000 0.996 198 V HN 0.564 nan 8.190 nan 0.000 0.426 199 N N 3.972 122.724 118.700 0.087 0.000 2.414 199 N HA 0.335 5.076 4.740 0.001 0.000 0.256 199 N C -0.847 174.650 175.510 -0.020 0.000 1.029 199 N CA -0.360 52.712 53.050 0.035 0.000 0.948 199 N CB 1.247 39.752 38.487 0.030 0.000 1.102 199 N HN 0.601 nan 8.380 nan 0.000 0.496 200 L N 5.351 126.515 121.223 -0.099 0.000 2.261 200 L HA 0.457 4.797 4.340 0.001 0.000 0.289 200 L C -1.172 175.607 176.870 -0.152 0.000 1.059 200 L CA -0.400 54.309 54.840 -0.220 0.000 0.816 200 L CB 0.691 42.464 42.059 -0.477 0.000 1.191 200 L HN 0.248 nan 8.230 nan 0.000 0.431 201 V N 6.179 126.041 119.914 -0.086 0.000 2.384 201 V HA 0.525 4.645 4.120 0.001 0.000 0.287 201 V C -0.334 175.753 176.094 -0.013 0.000 1.020 201 V CA -0.600 61.683 62.300 -0.028 0.000 0.850 201 V CB 1.780 33.602 31.823 -0.001 0.000 0.987 201 V HN 0.491 nan 8.190 nan 0.000 0.436 202 V N 5.110 125.048 119.914 0.040 0.000 2.487 202 V HA 0.478 4.599 4.120 0.001 0.000 0.298 202 V C -0.129 176.084 176.094 0.198 0.000 1.028 202 V CA -0.923 61.424 62.300 0.078 0.000 0.860 202 V CB 1.933 33.781 31.823 0.042 0.000 0.991 202 V HN 0.820 nan 8.190 nan 0.000 0.427 203 K N 5.173 125.668 120.400 0.159 0.000 2.235 203 K HA 0.743 5.063 4.320 0.001 0.000 0.266 203 K C -1.310 175.433 176.600 0.239 0.000 0.980 203 K CA -0.438 55.943 56.287 0.156 0.000 0.849 203 K CB 1.216 33.748 32.500 0.052 0.000 1.098 203 K HN 0.640 nan 8.250 nan 0.000 0.445 204 F N 2.001 121.946 119.950 -0.009 0.000 2.654 204 F HA 0.601 5.129 4.527 0.001 0.000 0.308 204 F C -1.315 174.519 175.800 0.057 0.000 1.108 204 F CA -1.146 56.861 58.000 0.013 0.000 0.957 204 F CB 1.213 40.217 39.000 0.008 0.000 1.309 204 F HN 0.403 nan 8.300 nan 0.000 0.446 205 R N 1.657 122.229 120.500 0.121 0.000 2.774 205 R HA 0.429 4.769 4.340 0.001 0.000 0.272 205 R C -1.575 174.877 176.300 0.252 0.000 1.000 205 R CA -0.642 55.501 56.100 0.070 0.000 0.906 205 R CB 1.923 32.218 30.300 -0.008 0.000 1.227 205 R HN 0.962 nan 8.270 nan 0.000 0.468 206 E N 2.063 122.380 120.200 0.195 0.000 2.452 206 E HA 0.035 4.385 4.350 0.001 0.000 0.261 206 E C 0.074 176.685 176.600 0.018 0.000 0.987 206 E CA 0.208 56.641 56.400 0.055 0.000 0.926 206 E CB 0.947 30.643 29.700 -0.008 0.000 0.934 206 E HN 0.249 nan 8.360 nan 0.000 0.452 207 R N 0.000 120.485 120.500 -0.025 0.000 2.786 207 R HA 0.000 4.340 4.340 0.001 0.000 0.208 207 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 207 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535