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 2c9i_1_B DATA FIRST_RESID 2 DATA SEQUENCE YPSIKETMRV QLSMEGSVNY HAFKCTGKGE GKPYEGTQSL NITITEGGPL DATA SEQUENCE PFAFDILSHA FXXXIKVFAK YPKEIPDFFK QSLPGGFSWE RVSTYEDGGV DATA SEQUENCE LSATQETSLQ GDCIICKVKV LGTNFPANGP VMQKKTCGWE PSTETVIPRD DATA SEQUENCE GGLLLRDTPA LMLADGGHLS CFMETTYKSK KEVKLPELHF HHLRMEKLNI DATA SEQUENCE SDDWKTVEQH ESVVASYSQV PSKLGHN 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.947 175.900 0.078 0.000 1.272 2 Y CA 0.000 58.155 58.100 0.092 0.000 1.940 2 Y CB 0.000 38.489 38.460 0.049 0.000 1.050 3 P HA 0.128 nan 4.420 nan 0.000 0.265 3 P C 0.541 177.902 177.300 0.101 0.000 1.193 3 P CA 0.963 64.124 63.100 0.101 0.000 0.765 3 P CB 1.161 32.899 31.700 0.063 0.000 0.823 4 S N 1.316 117.066 115.700 0.085 0.000 2.929 4 S HA -0.113 4.295 4.470 -0.102 0.000 0.271 4 S C 0.250 174.898 174.600 0.079 0.000 1.295 4 S CA 0.513 58.755 58.200 0.070 0.000 1.277 4 S CB -1.218 62.011 63.200 0.048 0.000 1.557 4 S HN 0.380 nan 8.310 nan 0.000 0.666 5 I N 3.031 123.674 120.570 0.121 0.000 2.307 5 I HA 0.430 4.539 4.170 -0.102 0.000 0.289 5 I C 0.482 176.750 176.117 0.251 0.000 1.021 5 I CA -0.444 60.929 61.300 0.121 0.000 1.224 5 I CB 1.097 39.125 38.000 0.047 0.000 1.376 5 I HN 0.057 nan 8.210 nan 0.000 0.470 6 K N 4.953 125.471 120.400 0.195 0.000 2.132 6 K HA 0.328 4.587 4.320 -0.102 0.000 0.241 6 K C 1.027 177.809 176.600 0.303 0.000 1.000 6 K CA -0.779 55.638 56.287 0.218 0.000 0.911 6 K CB 1.305 33.886 32.500 0.136 0.000 1.093 6 K HN 0.277 nan 8.250 nan 0.000 0.460 7 E N 0.527 120.873 120.200 0.245 0.000 2.160 7 E HA -0.117 4.172 4.350 -0.102 0.000 0.195 7 E C 0.632 177.375 176.600 0.238 0.000 0.991 7 E CA 1.227 57.781 56.400 0.258 0.000 0.810 7 E CB 0.010 29.791 29.700 0.136 0.000 0.742 7 E HN 0.652 nan 8.360 nan 0.000 0.466 8 T N -0.608 114.060 114.554 0.189 0.000 2.916 8 T HA 0.590 4.879 4.350 -0.102 0.000 0.298 8 T C -0.633 174.177 174.700 0.184 0.000 1.031 8 T CA -0.708 61.505 62.100 0.188 0.000 0.993 8 T CB 0.976 69.927 68.868 0.139 0.000 1.045 8 T HN -0.155 nan 8.240 nan 0.000 0.454 9 M N 3.147 122.896 119.600 0.249 0.000 2.572 9 M HA 0.581 5.000 4.480 -0.102 0.000 0.299 9 M C -0.201 176.259 176.300 0.268 0.000 1.205 9 M CA -0.979 54.459 55.300 0.231 0.000 0.876 9 M CB 2.970 35.681 32.600 0.185 0.000 1.728 9 M HN 0.510 nan 8.290 nan 0.000 0.458 10 R N 0.306 120.923 120.500 0.196 0.000 2.758 10 R HA 0.843 5.122 4.340 -0.102 0.000 0.265 10 R C -1.277 175.134 176.300 0.185 0.000 1.016 10 R CA -0.922 55.274 56.100 0.160 0.000 1.040 10 R CB 2.080 32.441 30.300 0.102 0.000 1.152 10 R HN 0.428 nan 8.270 nan 0.000 0.503 11 V N 1.445 121.447 119.914 0.146 0.000 2.588 11 V HA 0.275 4.333 4.120 -0.102 0.000 0.304 11 V C -0.595 175.565 176.094 0.110 0.000 1.042 11 V CA -0.734 61.659 62.300 0.155 0.000 0.877 11 V CB 1.641 33.565 31.823 0.169 0.000 0.996 11 V HN 0.641 nan 8.190 nan 0.000 0.425 12 Q N 4.435 124.298 119.800 0.105 0.000 2.341 12 Q HA 0.679 4.958 4.340 -0.102 0.000 0.268 12 Q C -1.833 174.227 176.000 0.099 0.000 1.013 12 Q CA -0.499 55.357 55.803 0.088 0.000 0.798 12 Q CB 2.174 30.953 28.738 0.068 0.000 1.253 12 Q HN 0.783 nan 8.270 nan 0.000 0.457 13 L N 2.951 124.246 121.223 0.120 0.000 2.381 13 L HA 0.647 4.926 4.340 -0.102 0.000 0.268 13 L C -1.188 175.768 176.870 0.144 0.000 0.997 13 L CA -0.336 54.593 54.840 0.147 0.000 0.818 13 L CB 2.203 44.400 42.059 0.230 0.000 1.310 13 L HN 0.744 nan 8.230 nan 0.000 0.416 14 S N 5.190 120.957 115.700 0.111 0.000 2.521 14 S HA 0.704 5.112 4.470 -0.102 0.000 0.295 14 S C -0.786 173.858 174.600 0.073 0.000 1.098 14 S CA -0.793 57.466 58.200 0.099 0.000 0.999 14 S CB 1.786 65.016 63.200 0.050 0.000 1.034 14 S HN 0.769 nan 8.310 nan 0.000 0.483 15 M N 3.147 122.808 119.600 0.101 0.000 2.393 15 M HA 0.518 4.936 4.480 -0.102 0.000 0.299 15 M C -1.508 174.777 176.300 -0.024 0.000 1.103 15 M CA -0.271 55.042 55.300 0.023 0.000 0.910 15 M CB 1.969 34.587 32.600 0.029 0.000 1.659 15 M HN 1.023 nan 8.290 nan 0.000 0.445 16 E N 3.517 123.631 120.200 -0.144 0.000 2.343 16 E HA 0.939 5.228 4.350 -0.102 0.000 0.270 16 E C -0.772 175.572 176.600 -0.427 0.000 0.895 16 E CA -0.964 55.274 56.400 -0.271 0.000 0.767 16 E CB 2.614 32.211 29.700 -0.172 0.000 1.248 16 E HN 0.884 nan 8.360 nan 0.000 0.440 17 G N 0.545 108.926 108.800 -0.699 0.000 2.323 17 G HA2 0.433 4.331 3.960 -0.102 0.000 0.291 17 G HA3 0.433 4.331 3.960 -0.102 0.000 0.291 17 G C -1.362 173.163 174.900 -0.625 0.000 1.278 17 G CA -0.284 44.466 45.100 -0.583 0.000 0.860 17 G HN 1.142 nan 8.290 nan 0.000 0.504 18 S N -1.721 113.871 115.700 -0.180 0.000 2.541 18 S HA 0.779 5.188 4.470 -0.102 0.000 0.271 18 S C -1.377 173.317 174.600 0.157 0.000 1.133 18 S CA -0.674 57.599 58.200 0.121 0.000 0.876 18 S CB 1.954 65.185 63.200 0.053 0.000 1.105 18 S HN 1.511 nan 8.310 nan 0.000 0.470 19 V N 2.331 122.322 119.914 0.128 0.000 2.577 19 V HA 0.529 4.588 4.120 -0.102 0.000 0.303 19 V C 0.184 176.194 176.094 -0.140 0.000 1.042 19 V CA -0.882 61.276 62.300 -0.236 0.000 0.872 19 V CB 1.223 32.417 31.823 -1.049 0.000 0.998 19 V HN 1.139 nan 8.190 nan 0.000 0.423 20 N N 4.364 122.971 118.700 -0.155 0.000 2.669 20 N HA -0.241 4.438 4.740 -0.102 0.000 0.266 20 N C -0.104 175.375 175.510 -0.051 0.000 1.024 20 N CA 1.073 53.994 53.050 -0.215 0.000 0.766 20 N CB -0.632 37.824 38.487 -0.052 0.000 0.898 20 N HN 0.990 nan 8.380 nan 0.000 0.548 21 Y N -4.274 116.098 120.300 0.120 0.000 4.929 21 Y HA -0.328 4.162 4.550 -0.101 0.000 0.253 21 Y C 0.655 176.655 175.900 0.168 0.000 0.946 21 Y CA 1.176 59.347 58.100 0.119 0.000 1.905 21 Y CB -1.584 36.936 38.460 0.100 0.000 1.400 21 Y HN 0.606 nan 8.280 nan 0.000 0.531 22 H N 1.157 120.371 119.070 0.240 0.000 2.581 22 H HA 0.732 5.227 4.556 -0.102 0.000 0.308 22 H C -0.112 175.427 175.328 0.352 0.000 1.040 22 H CA 0.190 56.409 56.048 0.285 0.000 1.231 22 H CB 1.096 31.057 29.762 0.331 0.000 1.396 22 H HN 0.308 nan 8.280 nan 0.000 0.467 23 A N 5.285 128.082 122.820 -0.038 0.000 2.340 23 A HA 0.523 4.781 4.320 -0.102 0.000 0.268 23 A C -0.879 176.789 177.584 0.140 0.000 1.100 23 A CA -0.274 51.778 52.037 0.025 0.000 0.803 23 A CB -0.092 18.873 19.000 -0.058 0.000 1.043 23 A HN 0.678 nan 8.150 nan 0.000 0.488 24 F N -0.967 119.036 119.950 0.089 0.000 2.693 24 F HA 0.778 5.243 4.527 -0.103 0.000 0.309 24 F C -0.961 174.916 175.800 0.128 0.000 1.129 24 F CA -1.085 57.005 58.000 0.150 0.000 0.948 24 F CB 1.490 40.671 39.000 0.302 0.000 1.315 24 F HN 0.459 nan 8.300 nan 0.000 0.447 25 K N 1.653 122.215 120.400 0.269 0.000 2.464 25 K HA 0.763 5.022 4.320 -0.102 0.000 0.253 25 K C -1.892 174.906 176.600 0.331 0.000 0.933 25 K CA -0.705 55.687 56.287 0.175 0.000 0.801 25 K CB 2.422 34.970 32.500 0.081 0.000 1.271 25 K HN 0.859 nan 8.250 nan 0.000 0.430 26 C N 0.990 120.490 119.300 0.334 0.000 2.802 26 C HA 0.669 5.068 4.460 -0.102 0.000 0.307 26 C C -0.184 174.984 174.990 0.296 0.000 1.222 26 C CA -0.670 58.581 59.018 0.388 0.000 1.580 26 C CB 1.795 29.929 27.740 0.658 0.000 2.119 26 C HN 0.921 nan 8.230 nan 0.000 0.479 27 T N -0.499 114.200 114.554 0.241 0.000 2.893 27 T HA 0.838 5.127 4.350 -0.102 0.000 0.291 27 T C -0.397 174.404 174.700 0.168 0.000 1.028 27 T CA -0.378 61.835 62.100 0.189 0.000 0.995 27 T CB 1.918 70.857 68.868 0.119 0.000 1.051 27 T HN 1.156 nan 8.240 nan 0.000 0.470 28 G N 1.249 110.147 108.800 0.162 0.000 2.617 28 G HA2 0.656 4.554 3.960 -0.102 0.000 0.306 28 G HA3 0.656 4.554 3.960 -0.102 0.000 0.306 28 G C -1.431 173.518 174.900 0.083 0.000 1.360 28 G CA -1.083 44.082 45.100 0.109 0.000 0.983 28 G HN 0.757 nan 8.290 nan 0.000 0.496 29 K N 1.194 121.620 120.400 0.043 0.000 2.471 29 K HA 0.747 5.006 4.320 -0.102 0.000 0.252 29 K C -0.103 176.508 176.600 0.019 0.000 0.938 29 K CA -0.711 55.599 56.287 0.039 0.000 0.796 29 K CB 2.661 35.179 32.500 0.030 0.000 1.161 29 K HN 0.786 nan 8.250 nan 0.000 0.425 30 G N 1.329 110.144 108.800 0.025 0.000 2.634 30 G HA2 0.558 4.457 3.960 -0.102 0.000 0.309 30 G HA3 0.558 4.457 3.960 -0.102 0.000 0.309 30 G C -1.679 173.220 174.900 -0.002 0.000 1.299 30 G CA -0.486 44.611 45.100 -0.005 0.000 0.798 30 G HN 0.523 nan 8.290 nan 0.000 0.490 31 E N -1.423 118.740 120.200 -0.061 0.000 2.447 31 E HA 0.715 5.004 4.350 -0.102 0.000 0.279 31 E C -0.429 176.025 176.600 -0.244 0.000 1.053 31 E CA -0.336 56.031 56.400 -0.055 0.000 0.840 31 E CB 1.379 31.087 29.700 0.013 0.000 1.409 31 E HN 1.960 nan 8.360 nan 0.000 0.461 32 G N -0.009 108.691 108.800 -0.168 0.000 2.441 32 G HA2 0.414 4.312 3.960 -0.102 0.000 0.294 32 G HA3 0.414 4.312 3.960 -0.102 0.000 0.294 32 G C -1.615 173.401 174.900 0.193 0.000 1.393 32 G CA -0.904 44.041 45.100 -0.258 0.000 0.796 32 G HN 0.249 nan 8.290 nan 0.000 0.494 33 K N 1.296 121.830 120.400 0.224 0.000 2.404 33 K HA 0.318 4.576 4.320 -0.102 0.000 0.257 33 K C -2.057 174.762 176.600 0.365 0.000 1.026 33 K CA -1.691 54.770 56.287 0.291 0.000 0.951 33 K CB 2.589 35.206 32.500 0.195 0.000 1.203 33 K HN 0.056 nan 8.250 nan 0.000 0.446 34 P HA -0.138 nan 4.420 nan 0.000 0.215 34 P C 0.791 178.026 177.300 -0.107 0.000 1.153 34 P CA 1.358 64.425 63.100 -0.055 0.000 0.853 34 P CB 0.063 31.516 31.700 -0.412 0.000 0.788 35 Y N -0.325 120.045 120.300 0.115 0.000 2.457 35 Y HA -0.009 4.480 4.550 -0.102 0.000 0.292 35 Y C 2.151 178.114 175.900 0.105 0.000 1.125 35 Y CA 0.793 58.959 58.100 0.111 0.000 1.254 35 Y CB -0.654 37.867 38.460 0.102 0.000 1.012 35 Y HN 0.061 nan 8.280 nan 0.000 0.555 36 E N -0.839 119.505 120.200 0.241 0.000 2.385 36 E HA 0.106 4.395 4.350 -0.102 0.000 0.194 36 E C 1.484 178.159 176.600 0.126 0.000 1.013 36 E CA 0.552 57.052 56.400 0.166 0.000 0.866 36 E CB 0.098 29.888 29.700 0.150 0.000 0.832 36 E HN 0.474 nan 8.360 nan 0.000 0.500 37 G N 2.190 111.072 108.800 0.137 0.000 2.137 37 G HA2 -0.256 3.643 3.960 -0.102 0.000 0.237 37 G HA3 -0.256 3.643 3.960 -0.102 0.000 0.237 37 G C 0.179 175.124 174.900 0.075 0.000 1.002 37 G CA 0.704 45.865 45.100 0.101 0.000 0.702 37 G HN 0.297 nan 8.290 nan 0.000 0.515 38 T N -0.444 114.158 114.554 0.080 0.000 2.912 38 T HA 0.738 5.026 4.350 -0.102 0.000 0.288 38 T C -0.365 174.201 174.700 -0.223 0.000 1.030 38 T CA 0.525 62.594 62.100 -0.052 0.000 1.020 38 T CB 1.464 70.366 68.868 0.057 0.000 1.056 38 T HN 1.107 nan 8.240 nan 0.000 0.480 39 Q N 1.426 120.948 119.800 -0.464 0.000 2.472 39 Q HA 0.697 4.976 4.340 -0.102 0.000 0.281 39 Q C -1.798 173.935 176.000 -0.445 0.000 0.997 39 Q CA -1.060 54.369 55.803 -0.623 0.000 0.828 39 Q CB 1.563 29.700 28.738 -1.003 0.000 1.443 39 Q HN 0.491 nan 8.270 nan 0.000 0.390 40 S N 1.182 116.720 115.700 -0.271 0.000 2.542 40 S HA 0.803 5.212 4.470 -0.102 0.000 0.293 40 S C -1.569 172.969 174.600 -0.104 0.000 1.089 40 S CA -0.704 57.439 58.200 -0.096 0.000 0.961 40 S CB 1.607 64.820 63.200 0.022 0.000 1.062 40 S HN 0.564 nan 8.310 nan 0.000 0.483 41 L N 2.901 124.088 121.223 -0.061 0.000 2.470 41 L HA 0.513 4.792 4.340 -0.102 0.000 0.268 41 L C -1.537 175.294 176.870 -0.066 0.000 0.964 41 L CA -0.325 54.484 54.840 -0.051 0.000 0.839 41 L CB 1.725 43.766 42.059 -0.029 0.000 1.276 41 L HN 0.557 nan 8.230 nan 0.000 0.403 42 N N 6.377 125.042 118.700 -0.058 0.000 2.439 42 N HA 0.459 5.138 4.740 -0.102 0.000 0.249 42 N C -0.970 174.487 175.510 -0.090 0.000 1.003 42 N CA -0.107 52.898 53.050 -0.075 0.000 0.942 42 N CB 1.523 39.980 38.487 -0.050 0.000 1.115 42 N HN 0.497 nan 8.380 nan 0.000 0.505 43 I N 0.866 121.344 120.570 -0.154 0.000 2.354 43 I HA 0.189 4.297 4.170 -0.102 0.000 0.292 43 I C 0.720 176.772 176.117 -0.108 0.000 0.989 43 I CA -0.485 60.712 61.300 -0.171 0.000 1.188 43 I CB 1.863 39.633 38.000 -0.382 0.000 1.342 43 I HN 0.231 nan 8.210 nan 0.000 0.457 44 T N 6.940 121.486 114.554 -0.013 0.000 2.807 44 T HA 0.582 4.870 4.350 -0.102 0.000 0.279 44 T C -0.437 174.323 174.700 0.101 0.000 0.993 44 T CA -0.539 61.571 62.100 0.017 0.000 0.970 44 T CB 0.609 69.489 68.868 0.020 0.000 0.950 44 T HN 0.350 nan 8.240 nan 0.000 0.441 45 I N 5.790 126.423 120.570 0.105 0.000 2.347 45 I HA 0.166 4.275 4.170 -0.102 0.000 0.294 45 I C 1.892 178.097 176.117 0.147 0.000 1.090 45 I CA -0.351 61.057 61.300 0.180 0.000 1.314 45 I CB 1.127 39.229 38.000 0.170 0.000 1.423 45 I HN 0.857 nan 8.210 nan 0.000 0.503 46 T N 1.425 116.076 114.554 0.163 0.000 3.009 46 T HA 0.172 4.461 4.350 -0.102 0.000 0.258 46 T C 0.632 175.403 174.700 0.118 0.000 1.063 46 T CA 0.367 62.538 62.100 0.120 0.000 1.139 46 T CB 0.123 69.055 68.868 0.106 0.000 0.890 46 T HN 0.525 nan 8.240 nan 0.000 0.471 47 E N -0.365 119.930 120.200 0.158 0.000 2.340 47 E HA 0.530 4.819 4.350 -0.102 0.000 0.273 47 E C -0.112 176.618 176.600 0.215 0.000 0.891 47 E CA -0.656 55.831 56.400 0.145 0.000 0.757 47 E CB 1.972 31.735 29.700 0.105 0.000 1.231 47 E HN 0.284 nan 8.360 nan 0.000 0.439 48 G N 1.643 110.551 108.800 0.179 0.000 2.131 48 G HA2 -0.082 3.817 3.960 -0.102 0.000 0.201 48 G HA3 -0.082 3.817 3.960 -0.102 0.000 0.201 48 G C 0.667 175.742 174.900 0.291 0.000 1.000 48 G CA 0.076 45.331 45.100 0.258 0.000 0.680 48 G HN 1.153 nan 8.290 nan 0.000 0.514 49 G N 0.226 109.126 108.800 0.168 0.000 2.582 49 G HA2 -0.051 3.848 3.960 -0.102 0.000 0.300 49 G HA3 -0.051 3.848 3.960 -0.102 0.000 0.300 49 G C -1.150 173.794 174.900 0.074 0.000 1.300 49 G CA 0.618 45.781 45.100 0.106 0.000 0.959 49 G HN 1.187 nan 8.290 nan 0.000 0.548 50 P HA 0.440 nan 4.420 nan 0.000 0.276 50 P C -0.204 176.996 177.300 -0.166 0.000 1.235 50 P CA -0.547 62.521 63.100 -0.054 0.000 0.772 50 P CB 0.927 32.532 31.700 -0.158 0.000 0.871 51 L N 7.010 128.096 121.223 -0.227 0.000 2.499 51 L HA 0.085 4.364 4.340 -0.102 0.000 0.273 51 L C -0.918 175.606 176.870 -0.577 0.000 1.195 51 L CA -0.926 53.575 54.840 -0.566 0.000 0.882 51 L CB -0.452 41.079 42.059 -0.879 0.000 1.133 51 L HN 0.363 nan 8.230 nan 0.000 0.483 52 P HA -0.016 nan 4.420 nan 0.000 0.245 52 P C -0.396 176.792 177.300 -0.188 0.000 1.212 52 P CA 0.480 63.367 63.100 -0.354 0.000 0.774 52 P CB -0.029 31.494 31.700 -0.294 0.000 0.999 53 F N -1.415 118.408 119.950 -0.212 0.000 2.598 53 F HA 0.822 5.288 4.527 -0.103 0.000 0.327 53 F C -0.111 175.635 175.800 -0.091 0.000 1.057 53 F CA -2.393 55.496 58.000 -0.185 0.000 0.957 53 F CB 0.285 39.115 39.000 -0.283 0.000 1.278 53 F HN -0.224 nan 8.300 nan 0.000 0.484 54 A N 1.718 124.620 122.820 0.137 0.000 2.524 54 A HA 0.128 4.387 4.320 -0.102 0.000 0.250 54 A C 0.601 178.302 177.584 0.194 0.000 1.078 54 A CA -0.250 51.864 52.037 0.129 0.000 0.761 54 A CB -0.732 18.307 19.000 0.064 0.000 1.012 54 A HN 0.977 nan 8.150 nan 0.000 0.500 55 F N 1.948 121.914 119.950 0.027 0.000 2.269 55 F HA -0.187 4.279 4.527 -0.102 0.000 0.301 55 F C 1.549 177.459 175.800 0.183 0.000 1.082 55 F CA 2.178 60.211 58.000 0.056 0.000 1.360 55 F CB 0.113 39.109 39.000 -0.007 0.000 1.041 55 F HN 0.708 nan 8.300 nan 0.000 0.512 56 D N 1.039 121.569 120.400 0.217 0.000 2.190 56 D HA -0.240 4.339 4.640 -0.102 0.000 0.200 56 D C 2.197 178.748 176.300 0.418 0.000 0.992 56 D CA 1.950 56.108 54.000 0.263 0.000 0.854 56 D CB -0.560 40.268 40.800 0.047 0.000 0.936 56 D HN 0.613 nan 8.370 nan 0.000 0.462 57 I N -2.299 118.438 120.570 0.278 0.000 3.176 57 I HA -0.070 4.039 4.170 -0.102 0.000 0.275 57 I C 1.640 177.893 176.117 0.226 0.000 1.298 57 I CA 0.741 62.256 61.300 0.359 0.000 1.445 57 I CB -0.186 37.870 38.000 0.094 0.000 1.075 57 I HN -0.105 nan 8.210 nan 0.000 0.482 58 L N -0.258 120.988 121.223 0.038 0.000 2.556 58 L HA 0.179 4.458 4.340 -0.102 0.000 0.226 58 L C 2.396 179.254 176.870 -0.020 0.000 1.089 58 L CA 0.073 54.872 54.840 -0.068 0.000 0.864 58 L CB -0.220 41.714 42.059 -0.207 0.000 1.067 58 L HN 0.108 nan 8.230 nan 0.000 0.477 59 S N -0.382 115.335 115.700 0.028 0.000 2.370 59 S HA -0.203 4.205 4.470 -0.102 0.000 0.226 59 S C 1.788 176.403 174.600 0.026 0.000 1.033 59 S CA 1.486 59.753 58.200 0.113 0.000 1.011 59 S CB -0.311 62.940 63.200 0.085 0.000 0.852 59 S HN 0.532 nan 8.310 nan 0.000 0.457 60 H N 0.868 119.910 119.070 -0.046 0.000 2.421 60 H HA 0.045 4.541 4.556 -0.100 0.000 0.298 60 H C 2.285 177.587 175.328 -0.045 0.000 1.087 60 H CA 1.131 57.092 56.048 -0.145 0.000 1.330 60 H CB -0.133 29.460 29.762 -0.282 0.000 1.388 60 H HN 0.434 nan 8.280 nan 0.000 0.526 61 A N 0.649 123.563 122.820 0.155 0.000 1.968 61 A HA -0.011 4.247 4.320 -0.102 0.000 0.217 61 A C 0.607 178.305 177.584 0.190 0.000 1.169 61 A CA 0.468 52.659 52.037 0.256 0.000 0.638 61 A CB -0.339 18.720 19.000 0.098 0.000 0.812 61 A HN 0.117 nan 8.150 nan 0.000 0.446 67 K N 1.714 122.103 120.400 -0.018 0.000 2.555 67 K HA 0.119 4.377 4.320 -0.102 0.000 0.193 67 K C 1.662 178.040 176.600 -0.369 0.000 1.032 67 K CA 0.477 56.500 56.287 -0.439 0.000 1.004 67 K CB 0.145 31.825 32.500 -1.367 0.000 0.804 67 K HN 0.468 nan 8.250 nan 0.000 0.496 68 V N 0.389 120.219 119.914 -0.141 0.000 2.490 68 V HA -0.171 3.888 4.120 -0.102 0.000 0.250 68 V C 0.991 176.829 176.094 -0.426 0.000 1.061 68 V CA 1.257 63.388 62.300 -0.282 0.000 1.064 68 V CB -0.607 30.981 31.823 -0.391 0.000 0.670 68 V HN 0.126 nan 8.190 nan 0.000 0.461 69 F N 1.159 121.071 119.950 -0.064 0.000 2.605 69 F HA 0.616 5.080 4.527 -0.105 0.000 0.352 69 F C 0.423 176.166 175.800 -0.096 0.000 1.236 69 F CA 0.120 58.077 58.000 -0.072 0.000 1.267 69 F CB -0.180 38.786 39.000 -0.056 0.000 1.632 69 F HN 0.037 nan 8.300 nan 0.000 0.639 70 A N 2.179 125.013 122.820 0.024 0.000 2.427 70 A HA 0.505 4.764 4.320 -0.102 0.000 0.298 70 A C -0.756 176.871 177.584 0.072 0.000 1.036 70 A CA -1.051 50.976 52.037 -0.017 0.000 0.701 70 A CB 1.150 20.091 19.000 -0.099 0.000 1.250 70 A HN 0.406 nan 8.150 nan 0.000 0.412 71 K N 2.295 122.699 120.400 0.006 0.000 2.338 71 K HA 0.382 4.640 4.320 -0.102 0.000 0.290 71 K C -1.588 175.008 176.600 -0.007 0.000 1.069 71 K CA 0.223 56.543 56.287 0.055 0.000 0.941 71 K CB 0.055 32.578 32.500 0.039 0.000 1.023 71 K HN 0.623 nan 8.250 nan 0.000 0.477 72 Y N 4.947 125.261 120.300 0.025 0.000 2.360 72 Y HA 0.318 4.811 4.550 -0.095 0.000 0.337 72 Y C -1.654 174.268 175.900 0.038 0.000 1.039 72 Y CA -1.996 56.110 58.100 0.010 0.000 1.109 72 Y CB 1.219 39.687 38.460 0.012 0.000 1.201 72 Y HN 0.634 nan 8.280 nan 0.000 0.458 73 P HA 0.069 nan 4.420 nan 0.000 0.276 73 P C 0.434 177.807 177.300 0.120 0.000 1.244 73 P CA -0.510 62.638 63.100 0.080 0.000 0.801 73 P CB 1.284 32.986 31.700 0.002 0.000 1.006 74 K N 1.769 122.227 120.400 0.095 0.000 2.113 74 K HA -0.204 4.054 4.320 -0.102 0.000 0.208 74 K C 1.048 177.691 176.600 0.072 0.000 1.047 74 K CA 1.935 58.270 56.287 0.080 0.000 0.928 74 K CB -0.154 32.376 32.500 0.050 0.000 0.716 74 K HN 0.357 nan 8.250 nan 0.000 0.446 75 E N 0.367 120.607 120.200 0.068 0.000 2.274 75 E HA 0.060 4.349 4.350 -0.102 0.000 0.194 75 E C 0.285 176.926 176.600 0.067 0.000 0.996 75 E CA 0.543 56.993 56.400 0.084 0.000 0.840 75 E CB 0.064 29.845 29.700 0.134 0.000 0.772 75 E HN 0.341 nan 8.360 nan 0.000 0.491 76 I N 1.916 122.491 120.570 0.008 0.000 2.362 76 I HA 0.260 4.369 4.170 -0.102 0.000 0.289 76 I C -2.362 173.779 176.117 0.040 0.000 0.994 76 I CA -2.863 58.404 61.300 -0.056 0.000 1.158 76 I CB 1.547 39.344 38.000 -0.338 0.000 1.315 76 I HN -0.271 nan 8.210 nan 0.000 0.451 77 P HA -0.041 nan 4.420 nan 0.000 0.265 77 P C -0.719 176.454 177.300 -0.212 0.000 1.193 77 P CA 0.003 63.098 63.100 -0.009 0.000 0.765 77 P CB 0.466 32.169 31.700 0.004 0.000 0.823 78 D N 2.984 123.158 120.400 -0.377 0.000 2.456 78 D HA 0.056 4.634 4.640 -0.102 0.000 0.219 78 D C 0.698 176.560 176.300 -0.730 0.000 1.126 78 D CA -0.462 52.972 54.000 -0.943 0.000 0.890 78 D CB -0.164 39.990 40.800 -1.077 0.000 1.025 78 D HN 0.199 nan 8.370 nan 0.000 0.511 79 F N 3.456 122.890 119.950 -0.862 0.000 2.126 79 F HA -0.209 4.260 4.527 -0.097 0.000 0.299 79 F C 1.208 176.449 175.800 -0.931 0.000 1.096 79 F CA 1.632 59.104 58.000 -0.879 0.000 1.255 79 F CB -0.103 38.243 39.000 -1.089 0.000 0.997 79 F HN 0.307 nan 8.300 nan 0.000 0.479 80 F N 0.305 119.967 119.950 -0.481 0.000 2.163 80 F HA -0.040 4.422 4.527 -0.109 0.000 0.297 80 F C 2.298 177.746 175.800 -0.587 0.000 1.094 80 F CA 1.127 58.737 58.000 -0.650 0.000 1.290 80 F CB -0.782 37.967 39.000 -0.418 0.000 1.017 80 F HN -0.226 nan 8.300 nan 0.000 0.483 81 K N 0.170 120.285 120.400 -0.474 0.000 2.155 81 K HA -0.129 4.130 4.320 -0.102 0.000 0.203 81 K C 2.042 178.354 176.600 -0.480 0.000 1.052 81 K CA 0.956 56.920 56.287 -0.539 0.000 0.948 81 K CB -0.257 31.724 32.500 -0.864 0.000 0.728 81 K HN 0.364 nan 8.250 nan 0.000 0.448 82 Q N 0.097 119.553 119.800 -0.573 0.000 2.084 82 Q HA -0.082 4.196 4.340 -0.102 0.000 0.202 82 Q C 1.843 177.648 176.000 -0.325 0.000 0.978 82 Q CA 1.446 57.038 55.803 -0.351 0.000 0.844 82 Q CB 0.143 28.658 28.738 -0.371 0.000 0.898 82 Q HN 0.163 nan 8.270 nan 0.000 0.426 83 S N 0.543 115.953 115.700 -0.482 0.000 2.501 83 S HA 0.049 4.458 4.470 -0.102 0.000 0.220 83 S C 1.700 176.291 174.600 -0.014 0.000 0.997 83 S CA -0.030 57.952 58.200 -0.363 0.000 0.919 83 S CB 0.105 62.881 63.200 -0.706 0.000 0.778 83 S HN 0.302 nan 8.310 nan 0.000 0.523 84 L N 2.027 123.259 121.223 0.015 0.000 1.989 84 L HA -0.096 4.183 4.340 -0.102 0.000 0.211 84 L C -0.969 175.952 176.870 0.085 0.000 1.071 84 L CA 1.881 56.817 54.840 0.159 0.000 0.749 84 L CB -1.463 40.641 42.059 0.076 0.000 0.890 84 L HN 0.211 nan 8.230 nan 0.000 0.431 85 P HA -0.121 nan 4.420 nan 0.000 0.216 85 P C 1.317 178.632 177.300 0.024 0.000 1.150 85 P CA 1.657 64.772 63.100 0.024 0.000 0.837 85 P CB -0.206 31.503 31.700 0.014 0.000 0.786 86 G N -1.753 107.058 108.800 0.019 0.000 2.551 86 G HA2 0.348 4.247 3.960 -0.102 0.000 0.216 86 G HA3 0.348 4.247 3.960 -0.102 0.000 0.216 86 G C 0.567 175.492 174.900 0.041 0.000 1.137 86 G CA 0.495 45.606 45.100 0.019 0.000 0.798 86 G HN 0.607 nan 8.290 nan 0.000 0.536 87 G N -0.898 107.952 108.800 0.084 0.000 2.712 87 G HA2 0.369 4.268 3.960 -0.102 0.000 0.686 87 G HA3 0.369 4.268 3.960 -0.102 0.000 0.686 87 G C -0.517 174.513 174.900 0.217 0.000 1.181 87 G CA -0.372 44.788 45.100 0.101 0.000 0.762 87 G HN 1.338 nan 8.290 nan 0.000 0.641 88 F N -0.959 119.029 119.950 0.063 0.000 2.662 88 F HA 0.916 5.382 4.527 -0.102 0.000 0.312 88 F C -0.227 175.668 175.800 0.159 0.000 1.113 88 F CA -0.897 57.182 58.000 0.132 0.000 0.951 88 F CB 1.429 40.551 39.000 0.204 0.000 1.344 88 F HN 0.742 nan 8.300 nan 0.000 0.462 89 S N 1.256 117.115 115.700 0.265 0.000 2.570 89 S HA 0.642 5.050 4.470 -0.102 0.000 0.286 89 S C -1.789 172.972 174.600 0.267 0.000 1.099 89 S CA -0.688 57.547 58.200 0.059 0.000 0.913 89 S CB 1.760 64.949 63.200 -0.020 0.000 1.085 89 S HN 0.892 nan 8.310 nan 0.000 0.480 90 W N 1.017 122.300 121.300 -0.028 0.000 3.032 90 W HA 0.757 5.361 4.660 -0.092 0.000 0.335 90 W C -1.398 175.005 176.519 -0.194 0.000 1.154 90 W CA -0.689 56.524 57.345 -0.220 0.000 1.204 90 W CB 0.769 29.932 29.460 -0.495 0.000 1.416 90 W HN 0.551 nan 8.180 nan 0.000 0.521 91 E N 2.187 122.479 120.200 0.155 0.000 2.293 91 E HA 0.535 4.824 4.350 -0.102 0.000 0.270 91 E C -1.325 175.396 176.600 0.201 0.000 0.879 91 E CA -1.083 55.379 56.400 0.104 0.000 0.756 91 E CB 3.755 33.448 29.700 -0.011 0.000 1.208 91 E HN 0.414 nan 8.360 nan 0.000 0.428 92 R N 1.508 122.136 120.500 0.214 0.000 2.698 92 R HA 0.543 4.822 4.340 -0.102 0.000 0.275 92 R C -1.812 174.542 176.300 0.091 0.000 1.001 92 R CA -0.600 55.590 56.100 0.151 0.000 0.896 92 R CB 1.893 32.322 30.300 0.214 0.000 1.218 92 R HN 0.304 nan 8.270 nan 0.000 0.462 93 V N 2.395 122.336 119.914 0.045 0.000 2.444 93 V HA 0.399 4.458 4.120 -0.102 0.000 0.294 93 V C -0.633 175.480 176.094 0.032 0.000 1.022 93 V CA -0.657 61.669 62.300 0.044 0.000 0.850 93 V CB 1.872 33.710 31.823 0.025 0.000 0.992 93 V HN 0.752 nan 8.190 nan 0.000 0.426 94 S N 2.972 118.711 115.700 0.064 0.000 2.438 94 S HA 0.532 4.940 4.470 -0.102 0.000 0.316 94 S C 0.040 174.671 174.600 0.052 0.000 1.084 94 S CA -0.481 57.732 58.200 0.023 0.000 1.107 94 S CB 1.256 64.496 63.200 0.066 0.000 0.981 94 S HN 0.782 nan 8.310 nan 0.000 0.466 95 T N 3.894 118.445 114.554 -0.004 0.000 2.788 95 T HA 0.381 4.670 4.350 -0.102 0.000 0.296 95 T C -0.643 174.039 174.700 -0.030 0.000 1.009 95 T CA -0.302 61.824 62.100 0.044 0.000 0.949 95 T CB 0.030 68.957 68.868 0.099 0.000 0.946 95 T HN 0.413 nan 8.240 nan 0.000 0.453 96 Y N 2.035 122.327 120.300 -0.014 0.000 2.304 96 Y HA 0.157 4.650 4.550 -0.095 0.000 0.327 96 Y C 2.011 177.892 175.900 -0.032 0.000 1.209 96 Y CA -0.739 57.359 58.100 -0.004 0.000 1.299 96 Y CB 0.889 39.359 38.460 0.017 0.000 1.249 96 Y HN 0.726 nan 8.280 nan 0.000 0.519 97 E N -0.104 120.154 120.200 0.096 0.000 2.265 97 E HA -0.220 4.069 4.350 -0.102 0.000 0.196 97 E C 0.336 176.972 176.600 0.060 0.000 0.996 97 E CA 1.575 58.002 56.400 0.044 0.000 0.832 97 E CB -0.143 29.558 29.700 0.001 0.000 0.756 97 E HN 0.769 nan 8.360 nan 0.000 0.491 98 D N -0.732 119.717 120.400 0.082 0.000 2.368 98 D HA 0.147 4.725 4.640 -0.102 0.000 0.218 98 D C 1.254 177.558 176.300 0.006 0.000 1.112 98 D CA 0.399 54.427 54.000 0.047 0.000 0.834 98 D CB 0.769 41.601 40.800 0.054 0.000 0.953 98 D HN 0.340 nan 8.370 nan 0.000 0.505 99 G N -0.806 107.984 108.800 -0.017 0.000 2.380 99 G HA2 -0.110 3.788 3.960 -0.102 0.000 0.197 99 G HA3 -0.110 3.788 3.960 -0.102 0.000 0.197 99 G C 0.690 175.451 174.900 -0.232 0.000 1.001 99 G CA -0.211 44.840 45.100 -0.082 0.000 0.668 99 G HN 0.697 nan 8.290 nan 0.000 0.483 100 G N -0.048 108.485 108.800 -0.445 0.000 2.398 100 G HA2 0.558 4.457 3.960 -0.102 0.000 0.246 100 G HA3 0.558 4.457 3.960 -0.102 0.000 0.246 100 G C -0.360 174.120 174.900 -0.699 0.000 1.289 100 G CA 0.535 44.865 45.100 -1.285 0.000 0.869 100 G HN 1.067 nan 8.290 nan 0.000 0.543 101 V N 4.295 123.835 119.914 -0.625 0.000 2.482 101 V HA 0.295 4.354 4.120 -0.102 0.000 0.295 101 V C -0.454 175.681 176.094 0.070 0.000 1.026 101 V CA -0.919 61.309 62.300 -0.120 0.000 0.856 101 V CB 1.649 33.430 31.823 -0.069 0.000 1.001 101 V HN 0.629 nan 8.190 nan 0.000 0.424 102 L N 4.608 125.984 121.223 0.254 0.000 2.276 102 L HA 0.614 4.893 4.340 -0.102 0.000 0.286 102 L C 0.045 177.021 176.870 0.177 0.000 1.024 102 L CA 0.461 55.480 54.840 0.298 0.000 0.826 102 L CB 1.529 43.857 42.059 0.449 0.000 1.211 102 L HN 0.676 nan 8.230 nan 0.000 0.422 103 S N 3.697 119.467 115.700 0.117 0.000 2.541 103 S HA 0.881 5.289 4.470 -0.102 0.000 0.283 103 S C -0.130 174.507 174.600 0.061 0.000 1.196 103 S CA -0.506 57.738 58.200 0.074 0.000 1.062 103 S CB 1.745 64.966 63.200 0.034 0.000 1.009 103 S HN 0.801 nan 8.310 nan 0.000 0.502 104 A N 1.810 124.663 122.820 0.056 0.000 2.549 104 A HA 0.807 5.066 4.320 -0.102 0.000 0.297 104 A C -0.542 176.963 177.584 -0.132 0.000 1.061 104 A CA -0.670 51.364 52.037 -0.005 0.000 0.690 104 A CB 1.971 21.042 19.000 0.118 0.000 1.287 104 A HN 0.607 nan 8.150 nan 0.000 0.402 105 T N 0.633 115.008 114.554 -0.297 0.000 2.900 105 T HA 0.670 4.959 4.350 -0.102 0.000 0.295 105 T C -1.409 172.890 174.700 -0.668 0.000 1.044 105 T CA -0.361 61.482 62.100 -0.429 0.000 0.995 105 T CB 1.463 70.182 68.868 -0.248 0.000 1.072 105 T HN 0.797 nan 8.240 nan 0.000 0.473 106 Q N 2.473 121.744 119.800 -0.881 0.000 2.377 106 Q HA 0.353 4.632 4.340 -0.102 0.000 0.279 106 Q C -1.805 173.828 176.000 -0.613 0.000 1.049 106 Q CA -0.565 54.687 55.803 -0.919 0.000 0.825 106 Q CB 2.465 30.186 28.738 -1.695 0.000 1.401 106 Q HN 0.862 nan 8.270 nan 0.000 0.404 107 E N 1.705 121.663 120.200 -0.404 0.000 2.199 107 E HA 0.528 4.817 4.350 -0.102 0.000 0.265 107 E C -1.395 175.039 176.600 -0.277 0.000 0.882 107 E CA -0.338 55.888 56.400 -0.290 0.000 0.759 107 E CB 1.623 31.209 29.700 -0.191 0.000 1.148 107 E HN 0.513 nan 8.360 nan 0.000 0.412 108 T N 2.566 116.901 114.554 -0.365 0.000 2.812 108 T HA 0.456 4.745 4.350 -0.102 0.000 0.282 108 T C -0.752 173.802 174.700 -0.243 0.000 0.990 108 T CA -0.666 61.211 62.100 -0.372 0.000 0.960 108 T CB 1.347 69.754 68.868 -0.768 0.000 0.948 108 T HN 0.521 nan 8.240 nan 0.000 0.438 109 S N 2.449 118.084 115.700 -0.110 0.000 2.697 109 S HA 0.866 5.275 4.470 -0.102 0.000 0.289 109 S C -1.564 173.035 174.600 -0.000 0.000 1.149 109 S CA -1.002 57.174 58.200 -0.040 0.000 0.850 109 S CB 1.683 64.864 63.200 -0.032 0.000 1.151 109 S HN 0.519 nan 8.310 nan 0.000 0.491 110 L N 0.686 121.919 121.223 0.016 0.000 2.381 110 L HA 0.606 4.884 4.340 -0.102 0.000 0.274 110 L C -1.337 175.547 176.870 0.025 0.000 0.988 110 L CA -0.148 54.708 54.840 0.027 0.000 0.824 110 L CB 1.725 43.804 42.059 0.033 0.000 1.263 110 L HN 0.891 nan 8.230 nan 0.000 0.410 111 Q N 4.065 123.883 119.800 0.029 0.000 2.303 111 Q HA 0.597 4.875 4.340 -0.102 0.000 0.267 111 Q C 0.432 176.452 176.000 0.034 0.000 1.011 111 Q CA -0.122 55.697 55.803 0.027 0.000 0.740 111 Q CB 1.939 30.691 28.738 0.024 0.000 1.250 111 Q HN 1.057 nan 8.270 nan 0.000 0.458 112 G N 3.340 112.160 108.800 0.033 0.000 2.596 112 G HA2 -0.378 3.521 3.960 -0.102 0.000 0.304 112 G HA3 -0.378 3.521 3.960 -0.102 0.000 0.304 112 G C 0.280 175.208 174.900 0.046 0.000 1.189 112 G CA 0.590 45.712 45.100 0.038 0.000 0.986 112 G HN 0.822 nan 8.290 nan 0.000 0.548 113 D N 0.060 120.492 120.400 0.053 0.000 2.368 113 D HA 0.231 4.810 4.640 -0.102 0.000 0.218 113 D C 0.645 176.991 176.300 0.078 0.000 1.112 113 D CA 0.560 54.600 54.000 0.067 0.000 0.834 113 D CB -0.395 40.448 40.800 0.072 0.000 0.953 113 D HN 0.626 nan 8.370 nan 0.000 0.505 114 C N 1.767 121.107 119.300 0.067 0.000 2.223 114 C HA 0.518 4.917 4.460 -0.102 0.000 0.324 114 C C 0.304 175.338 174.990 0.073 0.000 1.196 114 C CA -0.935 58.128 59.018 0.076 0.000 1.628 114 C CB -1.377 26.400 27.740 0.061 0.000 2.229 114 C HN 0.228 nan 8.230 nan 0.000 0.486 115 I N 7.703 128.333 120.570 0.100 0.000 2.363 115 I HA 0.210 4.318 4.170 -0.102 0.000 0.292 115 I C 0.356 176.528 176.117 0.092 0.000 1.075 115 I CA 0.219 61.574 61.300 0.093 0.000 1.333 115 I CB 0.387 38.461 38.000 0.123 0.000 1.415 115 I HN 0.640 nan 8.210 nan 0.000 0.502 116 I N 6.696 127.297 120.570 0.052 0.000 2.377 116 I HA 0.488 4.596 4.170 -0.102 0.000 0.293 116 I C -0.724 175.402 176.117 0.015 0.000 0.987 116 I CA 0.159 61.483 61.300 0.041 0.000 1.185 116 I CB 1.136 39.152 38.000 0.026 0.000 1.341 116 I HN 0.472 nan 8.210 nan 0.000 0.455 117 C N 5.553 124.873 119.300 0.034 0.000 2.369 117 C HA 0.635 5.034 4.460 -0.102 0.000 0.322 117 C C -0.328 174.655 174.990 -0.013 0.000 1.258 117 C CA -0.759 58.265 59.018 0.010 0.000 1.487 117 C CB 0.827 28.620 27.740 0.088 0.000 2.165 117 C HN 0.748 nan 8.230 nan 0.000 0.483 118 K N 2.238 122.589 120.400 -0.081 0.000 2.425 118 K HA 0.666 4.925 4.320 -0.102 0.000 0.259 118 K C -0.893 175.604 176.600 -0.172 0.000 0.978 118 K CA -0.175 56.055 56.287 -0.096 0.000 0.883 118 K CB 1.366 33.808 32.500 -0.097 0.000 1.110 118 K HN 0.500 nan 8.250 nan 0.000 0.436 119 V N 2.719 122.542 119.914 -0.151 0.000 2.513 119 V HA 0.481 4.540 4.120 -0.102 0.000 0.299 119 V C -0.203 175.772 176.094 -0.198 0.000 1.035 119 V CA -0.922 61.242 62.300 -0.227 0.000 0.889 119 V CB 1.593 33.302 31.823 -0.191 0.000 0.988 119 V HN 0.531 nan 8.190 nan 0.000 0.440 120 K N 2.647 122.909 120.400 -0.229 0.000 2.345 120 K HA 0.746 5.005 4.320 -0.102 0.000 0.255 120 K C -1.757 174.749 176.600 -0.156 0.000 0.934 120 K CA -0.467 55.709 56.287 -0.184 0.000 0.801 120 K CB 2.236 34.637 32.500 -0.165 0.000 1.137 120 K HN 0.500 nan 8.250 nan 0.000 0.424 121 V N 4.933 124.769 119.914 -0.129 0.000 2.735 121 V HA 0.556 4.615 4.120 -0.102 0.000 0.310 121 V C -0.715 175.355 176.094 -0.039 0.000 1.061 121 V CA -0.951 61.321 62.300 -0.046 0.000 0.913 121 V CB 2.100 33.950 31.823 0.045 0.000 1.005 121 V HN 0.691 nan 8.190 nan 0.000 0.428 122 L N 3.701 124.928 121.223 0.008 0.000 2.504 122 L HA 0.803 5.081 4.340 -0.102 0.000 0.265 122 L C 0.003 176.908 176.870 0.058 0.000 0.975 122 L CA -0.124 54.722 54.840 0.011 0.000 0.864 122 L CB 1.468 43.519 42.059 -0.013 0.000 1.212 122 L HN 0.796 nan 8.230 nan 0.000 0.416 123 G N 1.618 110.460 108.800 0.070 0.000 2.415 123 G HA2 0.675 4.574 3.960 -0.102 0.000 0.327 123 G HA3 0.675 4.574 3.960 -0.102 0.000 0.327 123 G C -0.602 174.383 174.900 0.141 0.000 1.182 123 G CA -0.158 45.054 45.100 0.186 0.000 0.924 123 G HN 0.493 nan 8.290 nan 0.000 0.470 124 T N -1.107 113.533 114.554 0.143 0.000 2.841 124 T HA 0.497 4.786 4.350 -0.102 0.000 0.296 124 T C 0.336 175.000 174.700 -0.060 0.000 1.166 124 T CA -0.683 61.424 62.100 0.012 0.000 1.007 124 T CB 1.572 70.402 68.868 -0.064 0.000 1.253 124 T HN 0.544 nan 8.240 nan 0.000 0.511 125 N N -1.296 117.360 118.700 -0.074 0.000 2.753 125 N HA -0.143 4.536 4.740 -0.102 0.000 0.251 125 N C -1.016 174.404 175.510 -0.150 0.000 1.097 125 N CA 0.655 53.643 53.050 -0.104 0.000 0.786 125 N CB -1.875 36.538 38.487 -0.124 0.000 1.137 125 N HN 0.607 nan 8.380 nan 0.000 0.566 126 F N 1.565 121.464 119.950 -0.084 0.000 2.504 126 F HA 0.212 4.677 4.527 -0.104 0.000 0.369 126 F C -1.316 174.455 175.800 -0.048 0.000 1.082 126 F CA -1.712 56.234 58.000 -0.089 0.000 1.216 126 F CB 0.315 39.228 39.000 -0.145 0.000 1.108 126 F HN -0.103 nan 8.300 nan 0.000 0.554 127 P HA -0.019 nan 4.420 nan 0.000 0.263 127 P C 0.094 177.448 177.300 0.090 0.000 1.195 127 P CA 0.174 63.321 63.100 0.077 0.000 0.762 127 P CB 0.971 32.703 31.700 0.053 0.000 0.799 128 A N 4.495 127.364 122.820 0.080 0.000 1.940 128 A HA -0.224 4.035 4.320 -0.102 0.000 0.219 128 A C 1.635 179.250 177.584 0.052 0.000 1.176 128 A CA 1.806 53.888 52.037 0.074 0.000 0.631 128 A CB -1.145 17.900 19.000 0.075 0.000 0.814 128 A HN 0.660 nan 8.150 nan 0.000 0.446 129 N N -0.719 118.007 118.700 0.043 0.000 2.270 129 N HA 0.244 4.922 4.740 -0.102 0.000 0.198 129 N C 0.738 176.265 175.510 0.029 0.000 1.117 129 N CA 0.025 53.093 53.050 0.030 0.000 0.845 129 N CB 0.355 38.857 38.487 0.025 0.000 0.980 129 N HN 0.448 nan 8.380 nan 0.000 0.486 130 G N 1.421 110.245 108.800 0.040 0.000 2.539 130 G HA2 0.109 4.008 3.960 -0.102 0.000 0.258 130 G HA3 0.109 4.008 3.960 -0.102 0.000 0.258 130 G C -1.335 173.580 174.900 0.026 0.000 1.202 130 G CA -0.975 44.149 45.100 0.039 0.000 0.851 130 G HN -0.063 nan 8.290 nan 0.000 0.556 131 P HA -0.107 nan 4.420 nan 0.000 0.219 131 P C 1.894 179.186 177.300 -0.012 0.000 1.146 131 P CA 0.518 63.616 63.100 -0.002 0.000 0.808 131 P CB 0.173 31.866 31.700 -0.012 0.000 0.779 132 V N -0.042 119.861 119.914 -0.019 0.000 2.270 132 V HA -0.190 3.869 4.120 -0.102 0.000 0.245 132 V C 2.615 178.687 176.094 -0.037 0.000 1.043 132 V CA 1.728 63.988 62.300 -0.066 0.000 1.014 132 V CB -1.032 30.691 31.823 -0.167 0.000 0.645 132 V HN 0.032 nan 8.190 nan 0.000 0.447 133 M N -0.683 118.909 119.600 -0.014 0.000 2.394 133 M HA -0.025 4.394 4.480 -0.102 0.000 0.264 133 M C 1.906 178.210 176.300 0.006 0.000 1.073 133 M CA 1.192 56.498 55.300 0.010 0.000 1.111 133 M CB -0.909 31.712 32.600 0.035 0.000 1.401 133 M HN 0.338 nan 8.290 nan 0.000 0.448 134 Q N 0.650 120.451 119.800 0.003 0.000 2.360 134 Q HA 0.089 4.368 4.340 -0.102 0.000 0.202 134 Q C 0.020 176.017 176.000 -0.005 0.000 0.915 134 Q CA 0.091 55.890 55.803 -0.006 0.000 0.943 134 Q CB 0.170 28.907 28.738 -0.001 0.000 1.064 134 Q HN 0.463 nan 8.270 nan 0.000 0.511 135 K N 0.836 121.242 120.400 0.010 0.000 3.244 135 K HA -0.182 4.077 4.320 -0.102 0.000 0.270 135 K C -0.311 176.322 176.600 0.055 0.000 1.016 135 K CA 0.519 56.836 56.287 0.051 0.000 0.754 135 K CB -1.172 31.372 32.500 0.072 0.000 1.326 135 K HN 0.169 nan 8.250 nan 0.000 0.465 136 K N 0.984 121.394 120.400 0.018 0.000 3.010 136 K HA 0.053 4.312 4.320 -0.102 0.000 0.211 136 K C 0.225 176.809 176.600 -0.028 0.000 1.146 136 K CA 0.017 56.305 56.287 0.002 0.000 1.070 136 K CB 0.887 33.383 32.500 -0.006 0.000 0.908 136 K HN 0.388 nan 8.250 nan 0.000 0.463 137 T N -3.041 111.493 114.554 -0.033 0.000 2.918 137 T HA 0.329 4.617 4.350 -0.102 0.000 0.286 137 T C 0.417 175.067 174.700 -0.083 0.000 1.026 137 T CA -0.721 61.327 62.100 -0.087 0.000 1.031 137 T CB 1.504 70.297 68.868 -0.126 0.000 1.046 137 T HN 0.168 nan 8.240 nan 0.000 0.479 138 C N 1.791 121.020 119.300 -0.118 0.000 2.778 138 C HA 0.827 5.226 4.460 -0.102 0.000 0.252 138 C C 1.283 176.221 174.990 -0.086 0.000 1.693 138 C CA -0.227 58.737 59.018 -0.091 0.000 1.724 138 C CB -1.336 26.354 27.740 -0.084 0.000 3.153 138 C HN 1.541 nan 8.230 nan 0.000 0.493 139 G N 0.455 109.185 108.800 -0.116 0.000 2.730 139 G HA2 -0.128 3.770 3.960 -0.102 0.000 0.686 139 G HA3 -0.128 3.770 3.960 -0.102 0.000 0.686 139 G C -0.846 173.987 174.900 -0.111 0.000 1.343 139 G CA -0.871 44.193 45.100 -0.060 0.000 0.826 139 G HN 0.421 nan 8.290 nan 0.000 0.582 140 W N 0.873 122.208 121.300 0.058 0.000 2.313 140 W HA 0.576 5.173 4.660 -0.105 0.000 0.328 140 W C 0.972 177.548 176.519 0.096 0.000 1.197 140 W CA -0.518 56.879 57.345 0.086 0.000 1.235 140 W CB 0.720 30.216 29.460 0.060 0.000 1.158 140 W HN 0.535 nan 8.180 nan 0.000 0.578 141 E N 3.198 123.621 120.200 0.372 0.000 2.392 141 E HA 0.111 4.400 4.350 -0.102 0.000 0.259 141 E C -1.828 174.922 176.600 0.249 0.000 1.108 141 E CA -1.320 55.239 56.400 0.266 0.000 0.916 141 E CB -0.263 29.577 29.700 0.233 0.000 0.989 141 E HN 0.078 nan 8.360 nan 0.000 0.432 142 P HA -0.003 nan 4.420 nan 0.000 0.270 142 P C -0.478 176.903 177.300 0.135 0.000 1.223 142 P CA -0.003 63.184 63.100 0.144 0.000 0.785 142 P CB 0.753 32.519 31.700 0.110 0.000 0.923 143 S N -0.509 115.262 115.700 0.118 0.000 2.685 143 S HA 0.687 5.096 4.470 -0.102 0.000 0.282 143 S C -0.900 173.756 174.600 0.093 0.000 1.159 143 S CA -0.629 57.629 58.200 0.096 0.000 0.833 143 S CB 1.636 64.881 63.200 0.075 0.000 1.151 143 S HN 0.616 nan 8.310 nan 0.000 0.485 144 T N -0.186 114.410 114.554 0.070 0.000 2.879 144 T HA 0.545 4.833 4.350 -0.102 0.000 0.290 144 T C -1.298 173.420 174.700 0.028 0.000 0.993 144 T CA -0.361 61.762 62.100 0.039 0.000 0.975 144 T CB 1.334 70.238 68.868 0.060 0.000 0.981 144 T HN 0.753 nan 8.240 nan 0.000 0.439 145 E N 2.780 122.986 120.200 0.010 0.000 2.191 145 E HA 0.524 4.812 4.350 -0.102 0.000 0.274 145 E C -0.751 175.831 176.600 -0.030 0.000 0.948 145 E CA -0.712 55.672 56.400 -0.026 0.000 0.802 145 E CB 1.275 30.923 29.700 -0.087 0.000 1.137 145 E HN 0.649 nan 8.360 nan 0.000 0.397 146 T N 2.757 117.268 114.554 -0.072 0.000 2.743 146 T HA 0.261 4.549 4.350 -0.102 0.000 0.293 146 T C -0.476 174.008 174.700 -0.360 0.000 0.945 146 T CA -0.569 61.404 62.100 -0.212 0.000 1.030 146 T CB 0.852 69.647 68.868 -0.122 0.000 0.912 146 T HN 0.175 nan 8.240 nan 0.000 0.483 147 V N 5.862 125.434 119.914 -0.570 0.000 2.364 147 V HA 0.419 4.478 4.120 -0.102 0.000 0.272 147 V C 0.010 175.802 176.094 -0.502 0.000 1.036 147 V CA -0.602 61.328 62.300 -0.618 0.000 0.880 147 V CB 0.426 31.664 31.823 -0.975 0.000 0.991 147 V HN 0.773 nan 8.190 nan 0.000 0.460 148 I N 7.739 128.102 120.570 -0.345 0.000 2.418 148 I HA 0.403 4.512 4.170 -0.102 0.000 0.287 148 I C -2.358 173.629 176.117 -0.216 0.000 1.008 148 I CA -2.200 58.953 61.300 -0.246 0.000 1.104 148 I CB 2.534 40.423 38.000 -0.184 0.000 1.264 148 I HN 0.399 nan 8.210 nan 0.000 0.438 149 P HA 0.178 nan 4.420 nan 0.000 0.271 149 P C -0.893 176.341 177.300 -0.110 0.000 1.226 149 P CA -0.260 62.753 63.100 -0.146 0.000 0.765 149 P CB 0.893 32.541 31.700 -0.085 0.000 0.835 150 R N 2.944 123.379 120.500 -0.107 0.000 2.522 150 R HA 0.206 4.485 4.340 -0.102 0.000 0.283 150 R C -0.845 175.428 176.300 -0.046 0.000 1.074 150 R CA -0.376 55.682 56.100 -0.070 0.000 0.925 150 R CB 0.735 30.992 30.300 -0.070 0.000 1.205 150 R HN 0.305 nan 8.270 nan 0.000 0.436 151 D N 3.532 123.916 120.400 -0.027 0.000 2.686 151 D HA -0.189 4.390 4.640 -0.102 0.000 0.235 151 D C 0.748 177.053 176.300 0.008 0.000 1.160 151 D CA 2.121 56.115 54.000 -0.008 0.000 0.645 151 D CB -0.955 39.840 40.800 -0.007 0.000 1.039 151 D HN 1.079 nan 8.370 nan 0.000 0.423 152 G N -1.885 106.923 108.800 0.013 0.000 2.179 152 G HA2 -0.173 3.726 3.960 -0.102 0.000 0.260 152 G HA3 -0.173 3.726 3.960 -0.102 0.000 0.260 152 G C 0.695 175.650 174.900 0.092 0.000 0.977 152 G CA 0.734 45.863 45.100 0.048 0.000 0.641 152 G HN 1.047 nan 8.290 nan 0.000 0.533 153 G N -1.249 107.562 108.800 0.019 0.000 3.195 153 G HA2 0.760 4.659 3.960 -0.102 0.000 0.217 153 G HA3 0.760 4.659 3.960 -0.102 0.000 0.217 153 G C -0.902 173.808 174.900 -0.317 0.000 1.166 153 G CA -0.644 44.413 45.100 -0.071 0.000 0.812 153 G HN 0.727 nan 8.290 nan 0.000 0.617 154 L N -0.089 120.902 121.223 -0.387 0.000 2.370 154 L HA 0.646 4.925 4.340 -0.102 0.000 0.266 154 L C -1.429 175.387 176.870 -0.090 0.000 1.002 154 L CA -0.892 53.731 54.840 -0.363 0.000 0.818 154 L CB 2.372 44.019 42.059 -0.687 0.000 1.325 154 L HN 0.416 nan 8.230 nan 0.000 0.418 155 L N 3.082 124.241 121.223 -0.106 0.000 2.343 155 L HA 0.595 4.874 4.340 -0.102 0.000 0.278 155 L C -1.491 175.331 176.870 -0.080 0.000 0.996 155 L CA -0.189 54.623 54.840 -0.045 0.000 0.831 155 L CB 1.430 43.450 42.059 -0.066 0.000 1.232 155 L HN 0.351 nan 8.230 nan 0.000 0.413 156 L N 5.605 126.822 121.223 -0.011 0.000 2.307 156 L HA 0.629 4.908 4.340 -0.102 0.000 0.284 156 L C -0.074 176.748 176.870 -0.080 0.000 1.023 156 L CA -0.043 54.751 54.840 -0.078 0.000 0.810 156 L CB 1.584 43.627 42.059 -0.026 0.000 1.231 156 L HN 0.585 nan 8.230 nan 0.000 0.423 157 R N 1.559 121.998 120.500 -0.102 0.000 2.621 157 R HA 0.647 4.926 4.340 -0.102 0.000 0.292 157 R C -1.463 174.805 176.300 -0.052 0.000 0.969 157 R CA -0.829 55.227 56.100 -0.073 0.000 0.887 157 R CB 2.119 32.376 30.300 -0.071 0.000 1.180 157 R HN 0.485 nan 8.270 nan 0.000 0.450 158 D N -0.123 120.258 120.400 -0.031 0.000 2.602 158 D HA 0.187 4.766 4.640 -0.102 0.000 0.236 158 D C -1.273 175.061 176.300 0.056 0.000 1.209 158 D CA -0.232 53.756 54.000 -0.019 0.000 0.831 158 D CB 2.598 43.331 40.800 -0.111 0.000 1.478 158 D HN 0.339 nan 8.370 nan 0.000 0.438 159 T N 2.269 116.859 114.554 0.060 0.000 3.466 159 T HA 0.444 4.732 4.350 -0.102 0.000 0.297 159 T C -2.611 172.082 174.700 -0.011 0.000 1.640 159 T CA -1.334 60.790 62.100 0.040 0.000 1.631 159 T CB 0.251 69.189 68.868 0.115 0.000 0.928 159 T HN 0.179 nan 8.240 nan 0.000 0.688 160 P HA 0.487 nan 4.420 nan 0.000 0.271 160 P C -0.980 176.504 177.300 0.306 0.000 1.218 160 P CA -0.393 62.787 63.100 0.132 0.000 0.780 160 P CB 0.944 32.645 31.700 0.002 0.000 0.901 161 A N 2.938 125.980 122.820 0.371 0.000 2.318 161 A HA 0.529 4.787 4.320 -0.102 0.000 0.317 161 A C -0.918 176.877 177.584 0.352 0.000 1.159 161 A CA -0.695 51.517 52.037 0.292 0.000 0.799 161 A CB 0.537 19.584 19.000 0.079 0.000 1.194 161 A HN 0.527 nan 8.150 nan 0.000 0.479 162 L N 3.449 124.693 121.223 0.035 0.000 2.272 162 L HA 0.557 4.835 4.340 -0.102 0.000 0.289 162 L C -0.020 176.753 176.870 -0.162 0.000 1.032 162 L CA -0.239 54.352 54.840 -0.416 0.000 0.810 162 L CB 0.803 42.268 42.059 -0.991 0.000 1.205 162 L HN 0.778 nan 8.230 nan 0.000 0.422 163 M N 5.608 125.103 119.600 -0.174 0.000 2.238 163 M HA 0.293 4.711 4.480 -0.102 0.000 0.347 163 M C -0.649 175.513 176.300 -0.230 0.000 1.173 163 M CA 0.380 55.526 55.300 -0.258 0.000 1.147 163 M CB 0.572 33.062 32.600 -0.184 0.000 1.547 163 M HN 0.486 nan 8.290 nan 0.000 0.455 164 L N 1.094 122.176 121.223 -0.235 0.000 2.322 164 L HA 0.538 4.817 4.340 -0.102 0.000 0.269 164 L C 1.060 177.860 176.870 -0.116 0.000 1.012 164 L CA -0.681 54.071 54.840 -0.146 0.000 0.815 164 L CB 1.593 43.585 42.059 -0.111 0.000 1.295 164 L HN 0.866 nan 8.230 nan 0.000 0.438 165 A N 0.479 123.254 122.820 -0.075 0.000 2.019 165 A HA -0.178 4.081 4.320 -0.102 0.000 0.219 165 A C 1.480 179.035 177.584 -0.049 0.000 1.164 165 A CA 1.709 53.714 52.037 -0.053 0.000 0.644 165 A CB -0.601 18.381 19.000 -0.031 0.000 0.805 165 A HN 0.929 nan 8.150 nan 0.000 0.449 166 D N -2.421 117.949 120.400 -0.049 0.000 2.363 166 D HA 0.267 4.845 4.640 -0.102 0.000 0.220 166 D C 1.189 177.461 176.300 -0.048 0.000 0.994 166 D CA 1.062 55.038 54.000 -0.039 0.000 0.890 166 D CB -0.408 40.376 40.800 -0.027 0.000 0.906 166 D HN 0.753 nan 8.370 nan 0.000 0.530 167 G N -1.273 107.481 108.800 -0.077 0.000 2.195 167 G HA2 -0.122 3.777 3.960 -0.102 0.000 0.224 167 G HA3 -0.122 3.777 3.960 -0.102 0.000 0.224 167 G C 0.629 175.451 174.900 -0.130 0.000 0.990 167 G CA 0.019 45.065 45.100 -0.090 0.000 0.639 167 G HN 0.795 nan 8.290 nan 0.000 0.514 168 G N -0.986 107.737 108.800 -0.130 0.000 2.606 168 G HA2 0.645 4.543 3.960 -0.102 0.000 0.262 168 G HA3 0.645 4.543 3.960 -0.102 0.000 0.262 168 G C -0.663 174.057 174.900 -0.300 0.000 1.394 168 G CA -0.472 44.561 45.100 -0.112 0.000 1.044 168 G HN 0.489 nan 8.290 nan 0.000 0.553 169 H N -2.111 116.952 119.070 -0.012 0.000 2.768 169 H HA 0.563 5.062 4.556 -0.095 0.000 0.371 169 H C -1.182 174.138 175.328 -0.013 0.000 1.151 169 H CA -0.532 55.505 56.048 -0.018 0.000 1.165 169 H CB 2.408 32.167 29.762 -0.005 0.000 1.722 169 H HN 0.380 nan 8.280 nan 0.000 0.543 170 L N 2.448 123.732 121.223 0.101 0.000 2.316 170 L HA 0.472 4.751 4.340 -0.102 0.000 0.280 170 L C -0.499 176.435 176.870 0.108 0.000 1.006 170 L CA -0.353 54.543 54.840 0.093 0.000 0.836 170 L CB 0.903 43.014 42.059 0.087 0.000 1.221 170 L HN 0.740 nan 8.230 nan 0.000 0.418 171 S N 3.691 119.427 115.700 0.060 0.000 2.585 171 S HA 0.773 5.181 4.470 -0.102 0.000 0.277 171 S C -0.050 174.474 174.600 -0.127 0.000 1.241 171 S CA -0.494 57.691 58.200 -0.025 0.000 1.041 171 S CB 1.249 64.371 63.200 -0.130 0.000 0.987 171 S HN 0.939 nan 8.310 nan 0.000 0.512 172 C N 1.206 120.371 119.300 -0.225 0.000 2.994 172 C HA 0.841 5.240 4.460 -0.102 0.000 0.304 172 C C -1.026 173.710 174.990 -0.422 0.000 1.273 172 C CA -1.402 57.361 59.018 -0.424 0.000 1.537 172 C CB -0.200 27.047 27.740 -0.822 0.000 2.001 172 C HN 0.816 nan 8.230 nan 0.000 0.471 173 F N 2.160 122.021 119.950 -0.148 0.000 2.421 173 F HA 0.673 5.128 4.527 -0.120 0.000 0.337 173 F C 0.682 176.386 175.800 -0.160 0.000 1.105 173 F CA -0.571 57.356 58.000 -0.121 0.000 1.049 173 F CB 1.511 40.463 39.000 -0.080 0.000 1.139 173 F HN 0.382 nan 8.300 nan 0.000 0.479 174 M N 3.350 122.972 119.600 0.037 0.000 2.311 174 M HA 0.348 4.767 4.480 -0.102 0.000 0.325 174 M C -1.051 175.216 176.300 -0.054 0.000 1.061 174 M CA -0.461 54.790 55.300 -0.082 0.000 0.957 174 M CB 2.124 34.578 32.600 -0.242 0.000 1.646 174 M HN 0.552 nan 8.290 nan 0.000 0.434 175 E N 2.507 122.677 120.200 -0.051 0.000 2.216 175 E HA 0.405 4.694 4.350 -0.102 0.000 0.260 175 E C -1.175 175.396 176.600 -0.048 0.000 0.880 175 E CA -0.415 55.955 56.400 -0.051 0.000 0.765 175 E CB 2.283 31.957 29.700 -0.044 0.000 1.174 175 E HN 0.507 nan 8.360 nan 0.000 0.417 176 T N 1.660 116.181 114.554 -0.056 0.000 2.812 176 T HA 0.362 4.651 4.350 -0.102 0.000 0.282 176 T C 0.026 174.692 174.700 -0.056 0.000 0.990 176 T CA -0.829 61.223 62.100 -0.080 0.000 0.960 176 T CB 1.421 70.192 68.868 -0.162 0.000 0.948 176 T HN 0.445 nan 8.240 nan 0.000 0.438 177 T N 0.639 115.139 114.554 -0.091 0.000 2.902 177 T HA 0.722 5.010 4.350 -0.102 0.000 0.283 177 T C -1.146 173.476 174.700 -0.130 0.000 1.009 177 T CA -0.716 61.365 62.100 -0.032 0.000 1.051 177 T CB 0.732 69.600 68.868 -0.000 0.000 0.999 177 T HN 0.474 nan 8.240 nan 0.000 0.474 178 Y N 0.366 120.712 120.300 0.077 0.000 2.406 178 Y HA 0.640 5.127 4.550 -0.105 0.000 0.340 178 Y C 0.163 176.167 175.900 0.174 0.000 0.975 178 Y CA -1.009 57.202 58.100 0.186 0.000 1.056 178 Y CB 2.437 40.922 38.460 0.042 0.000 1.210 178 Y HN 0.737 nan 8.280 nan 0.000 0.448 179 K N 2.280 122.957 120.400 0.460 0.000 2.507 179 K HA 0.579 4.837 4.320 -0.102 0.000 0.251 179 K C -1.043 175.816 176.600 0.433 0.000 0.943 179 K CA -0.549 55.963 56.287 0.374 0.000 0.794 179 K CB 1.288 33.912 32.500 0.205 0.000 1.188 179 K HN 0.755 nan 8.250 nan 0.000 0.428 180 S N 2.682 118.605 115.700 0.373 0.000 2.616 180 S HA 0.291 4.699 4.470 -0.102 0.000 0.277 180 S C 0.724 175.397 174.600 0.123 0.000 1.234 180 S CA -0.757 57.561 58.200 0.197 0.000 1.028 180 S CB 1.813 64.962 63.200 -0.085 0.000 0.988 180 S HN 0.693 nan 8.310 nan 0.000 0.522 181 K N 0.479 120.933 120.400 0.091 0.000 2.155 181 K HA 0.079 4.338 4.320 -0.102 0.000 0.203 181 K C 0.245 176.860 176.600 0.026 0.000 1.052 181 K CA 0.828 57.147 56.287 0.053 0.000 0.948 181 K CB 0.017 32.542 32.500 0.042 0.000 0.728 181 K HN 0.474 nan 8.250 nan 0.000 0.448 182 K N 1.464 121.865 120.400 0.002 0.000 2.259 182 K HA 0.168 4.426 4.320 -0.102 0.000 0.249 182 K C -0.759 175.818 176.600 -0.038 0.000 0.942 182 K CA -0.441 55.836 56.287 -0.017 0.000 0.816 182 K CB 2.051 34.534 32.500 -0.028 0.000 1.155 182 K HN 0.021 nan 8.250 nan 0.000 0.428 183 E N 2.219 122.405 120.200 -0.023 0.000 2.366 183 E HA 0.126 4.414 4.350 -0.102 0.000 0.266 183 E C -0.392 176.173 176.600 -0.059 0.000 1.015 183 E CA -0.370 56.017 56.400 -0.022 0.000 0.906 183 E CB 0.638 30.336 29.700 -0.002 0.000 0.979 183 E HN 0.371 nan 8.360 nan 0.000 0.443 184 V N 1.287 121.149 119.914 -0.087 0.000 3.113 184 V HA 0.471 4.530 4.120 -0.102 0.000 0.316 184 V C -0.274 175.789 176.094 -0.052 0.000 1.125 184 V CA -1.257 60.968 62.300 -0.124 0.000 1.026 184 V CB 1.563 33.199 31.823 -0.311 0.000 1.080 184 V HN 0.634 nan 8.190 nan 0.000 0.444 185 K N 1.391 121.764 120.400 -0.045 0.000 2.412 185 K HA 0.326 4.584 4.320 -0.102 0.000 0.284 185 K C -0.953 175.660 176.600 0.022 0.000 1.046 185 K CA -0.448 55.837 56.287 -0.004 0.000 0.999 185 K CB 0.337 32.837 32.500 0.002 0.000 0.941 185 K HN 0.568 nan 8.250 nan 0.000 0.474 186 L N 7.710 128.960 121.223 0.045 0.000 2.349 186 L HA 0.285 4.563 4.340 -0.102 0.000 0.275 186 L C -1.800 175.096 176.870 0.042 0.000 1.115 186 L CA -1.715 53.159 54.840 0.056 0.000 0.820 186 L CB 0.518 42.598 42.059 0.034 0.000 1.135 186 L HN 0.672 nan 8.230 nan 0.000 0.445 187 P HA 0.213 nan 4.420 nan 0.000 0.276 187 P C -0.663 176.704 177.300 0.111 0.000 1.252 187 P CA -0.654 62.502 63.100 0.092 0.000 0.802 187 P CB 0.900 32.700 31.700 0.167 0.000 1.035 188 E N -0.171 120.133 120.200 0.174 0.000 2.342 188 E HA 0.254 4.543 4.350 -0.102 0.000 0.257 188 E C -0.007 176.736 176.600 0.239 0.000 1.150 188 E CA -0.952 55.554 56.400 0.177 0.000 0.926 188 E CB 0.405 30.226 29.700 0.202 0.000 1.074 188 E HN 0.354 nan 8.360 nan 0.000 0.449 189 L N 2.627 123.910 121.223 0.101 0.000 2.540 189 L HA 0.033 4.312 4.340 -0.102 0.000 0.276 189 L C -0.275 176.619 176.870 0.040 0.000 1.212 189 L CA 0.647 55.457 54.840 -0.050 0.000 0.893 189 L CB -0.196 41.780 42.059 -0.138 0.000 1.138 189 L HN 0.672 nan 8.230 nan 0.000 0.491 190 H N 1.816 120.710 119.070 -0.294 0.000 3.110 190 H HA 0.629 5.125 4.556 -0.102 0.000 0.277 190 H C -1.657 173.250 175.328 -0.702 0.000 1.571 190 H CA -1.134 54.691 56.048 -0.371 0.000 1.206 190 H CB 0.689 30.332 29.762 -0.200 0.000 1.852 190 H HN 0.280 nan 8.280 nan 0.000 0.629 191 F N -0.753 119.231 119.950 0.056 0.000 2.577 191 F HA 0.450 5.001 4.527 0.040 0.000 0.318 191 F C -0.208 175.570 175.800 -0.035 0.000 1.065 191 F CA -0.678 57.250 58.000 -0.120 0.000 0.929 191 F CB 2.160 41.028 39.000 -0.220 0.000 1.237 191 F HN 0.447 nan 8.300 nan 0.000 0.468 192 H N 1.376 120.357 119.070 -0.147 0.000 2.481 192 H HA 0.323 4.813 4.556 -0.109 0.000 0.333 192 H C -0.921 174.231 175.328 -0.294 0.000 1.066 192 H CA -0.854 55.088 56.048 -0.178 0.000 1.209 192 H CB 1.174 30.866 29.762 -0.118 0.000 1.445 192 H HN 0.503 nan 8.280 nan 0.000 0.488 193 H N 4.824 123.949 119.070 0.091 0.000 2.541 193 H HA 0.206 4.686 4.556 -0.127 0.000 0.316 193 H C -0.388 174.951 175.328 0.019 0.000 1.043 193 H CA -0.631 55.447 56.048 0.049 0.000 1.232 193 H CB 1.361 31.135 29.762 0.021 0.000 1.406 193 H HN 0.311 nan 8.280 nan 0.000 0.469 194 L N 2.159 123.454 121.223 0.121 0.000 2.341 194 L HA 0.570 4.849 4.340 -0.102 0.000 0.267 194 L C 0.306 177.227 176.870 0.086 0.000 1.009 194 L CA -0.782 54.102 54.840 0.073 0.000 0.819 194 L CB 2.262 44.351 42.059 0.050 0.000 1.323 194 L HN 0.511 nan 8.230 nan 0.000 0.425 195 R N 2.502 123.047 120.500 0.075 0.000 2.518 195 R HA 0.520 4.799 4.340 -0.102 0.000 0.296 195 R C -1.494 174.860 176.300 0.090 0.000 1.080 195 R CA -0.360 55.797 56.100 0.095 0.000 0.922 195 R CB 1.931 32.292 30.300 0.101 0.000 1.184 195 R HN 0.821 nan 8.270 nan 0.000 0.445 196 M N 4.009 123.668 119.600 0.097 0.000 2.167 196 M HA 0.401 4.820 4.480 -0.102 0.000 0.333 196 M C -1.390 174.990 176.300 0.134 0.000 1.030 196 M CA -0.149 55.201 55.300 0.083 0.000 0.963 196 M CB 1.453 34.067 32.600 0.024 0.000 1.589 196 M HN 0.567 nan 8.290 nan 0.000 0.431 197 E N 3.898 124.180 120.200 0.137 0.000 2.272 197 E HA 0.373 4.662 4.350 -0.102 0.000 0.269 197 E C -1.430 175.237 176.600 0.111 0.000 0.877 197 E CA -0.919 55.559 56.400 0.131 0.000 0.755 197 E CB 2.469 32.237 29.700 0.114 0.000 1.192 197 E HN 0.572 nan 8.360 nan 0.000 0.422 198 K N 2.888 123.341 120.400 0.088 0.000 2.258 198 K HA 0.268 4.527 4.320 -0.102 0.000 0.284 198 K C 0.542 177.135 176.600 -0.011 0.000 1.051 198 K CA -0.070 56.238 56.287 0.036 0.000 0.923 198 K CB 1.064 33.577 32.500 0.020 0.000 1.046 198 K HN 0.416 nan 8.250 nan 0.000 0.474 199 L N 1.449 122.653 121.223 -0.032 0.000 2.357 199 L HA 0.107 4.385 4.340 -0.102 0.000 0.211 199 L C 0.279 177.099 176.870 -0.084 0.000 1.075 199 L CA 0.425 55.234 54.840 -0.051 0.000 0.830 199 L CB 0.091 42.122 42.059 -0.047 0.000 0.996 199 L HN 0.601 nan 8.230 nan 0.000 0.467 200 N N -0.256 118.377 118.700 -0.112 0.000 2.277 200 N HA 0.504 5.182 4.740 -0.102 0.000 0.286 200 N C -1.538 173.847 175.510 -0.209 0.000 1.140 200 N CA -0.316 52.649 53.050 -0.142 0.000 0.799 200 N CB 3.502 41.918 38.487 -0.118 0.000 1.596 200 N HN -0.103 nan 8.380 nan 0.000 0.473 201 I N 0.853 121.277 120.570 -0.243 0.000 2.571 201 I HA 0.289 4.398 4.170 -0.102 0.000 0.289 201 I C -0.018 175.917 176.117 -0.303 0.000 1.115 201 I CA -0.382 60.711 61.300 -0.345 0.000 1.045 201 I CB 1.372 39.082 38.000 -0.483 0.000 1.238 201 I HN 0.624 nan 8.210 nan 0.000 0.424 202 S N 4.026 119.563 115.700 -0.271 0.000 2.603 202 S HA 0.212 4.621 4.470 -0.102 0.000 0.268 202 S C 0.612 175.119 174.600 -0.154 0.000 1.317 202 S CA -0.485 57.611 58.200 -0.173 0.000 1.012 202 S CB 1.262 64.392 63.200 -0.116 0.000 0.926 202 S HN 0.667 nan 8.310 nan 0.000 0.539 203 D N 1.242 121.609 120.400 -0.055 0.000 2.144 203 D HA -0.107 4.471 4.640 -0.102 0.000 0.199 203 D C 1.322 177.730 176.300 0.179 0.000 0.984 203 D CA 1.583 55.605 54.000 0.037 0.000 0.834 203 D CB -0.383 40.435 40.800 0.030 0.000 0.955 203 D HN 0.873 nan 8.370 nan 0.000 0.465 204 D N -1.566 118.908 120.400 0.123 0.000 2.349 204 D HA -0.152 4.427 4.640 -0.102 0.000 0.224 204 D C 0.207 176.675 176.300 0.280 0.000 1.029 204 D CA -0.084 54.011 54.000 0.160 0.000 0.879 204 D CB -0.587 40.256 40.800 0.071 0.000 0.906 204 D HN 0.195 nan 8.370 nan 0.000 0.528 205 W N -0.537 120.703 121.300 -0.099 0.000 3.456 205 W HA -0.220 4.378 4.660 -0.102 0.000 0.314 205 W C 0.948 177.381 176.519 -0.144 0.000 1.192 205 W CA 0.272 57.536 57.345 -0.134 0.000 0.654 205 W CB -1.993 27.391 29.460 -0.126 0.000 2.251 205 W HN 0.044 nan 8.180 nan 0.000 1.360 206 K N -1.082 119.337 120.400 0.032 0.000 2.367 206 K HA 0.230 4.489 4.320 -0.102 0.000 0.195 206 K C 0.694 177.249 176.600 -0.074 0.000 1.060 206 K CA 1.051 57.339 56.287 0.002 0.000 1.022 206 K CB 0.464 32.981 32.500 0.029 0.000 0.894 206 K HN -0.023 nan 8.250 nan 0.000 0.540 207 T N -0.161 114.310 114.554 -0.139 0.000 2.861 207 T HA 0.572 4.861 4.350 -0.102 0.000 0.287 207 T C -1.520 173.008 174.700 -0.286 0.000 1.003 207 T CA -0.734 61.261 62.100 -0.175 0.000 0.977 207 T CB 2.150 70.949 68.868 -0.115 0.000 0.996 207 T HN -0.160 nan 8.240 nan 0.000 0.448 208 V N 2.405 122.122 119.914 -0.330 0.000 2.777 208 V HA 0.555 4.614 4.120 -0.102 0.000 0.306 208 V C -1.272 174.662 176.094 -0.267 0.000 1.112 208 V CA -0.694 61.365 62.300 -0.403 0.000 0.917 208 V CB 1.939 33.292 31.823 -0.783 0.000 1.018 208 V HN 0.956 nan 8.190 nan 0.000 0.426 209 E N 4.826 124.911 120.200 -0.192 0.000 2.156 209 E HA 0.465 4.753 4.350 -0.102 0.000 0.279 209 E C -0.954 175.606 176.600 -0.067 0.000 0.965 209 E CA -0.464 55.867 56.400 -0.114 0.000 0.789 209 E CB 1.516 31.164 29.700 -0.087 0.000 1.098 209 E HN 0.786 nan 8.360 nan 0.000 0.397 210 Q N 3.612 123.393 119.800 -0.032 0.000 2.337 210 Q HA 0.197 4.476 4.340 -0.102 0.000 0.270 210 Q C -1.605 174.430 176.000 0.058 0.000 1.043 210 Q CA -0.728 55.093 55.803 0.030 0.000 0.794 210 Q CB 1.442 30.208 28.738 0.047 0.000 1.281 210 Q HN 0.603 nan 8.270 nan 0.000 0.446 211 H N 2.813 121.874 119.070 -0.015 0.000 2.569 211 H HA 0.492 4.986 4.556 -0.103 0.000 0.357 211 H C -1.573 173.751 175.328 -0.006 0.000 1.153 211 H CA -0.330 55.702 56.048 -0.026 0.000 1.193 211 H CB 2.125 31.871 29.762 -0.027 0.000 1.602 211 H HN 0.815 nan 8.280 nan 0.000 0.523 212 E N 2.405 122.250 120.200 -0.591 0.000 2.331 212 E HA 0.371 4.660 4.350 -0.102 0.000 0.275 212 E C -1.575 174.793 176.600 -0.387 0.000 0.895 212 E CA -0.668 55.547 56.400 -0.310 0.000 0.753 212 E CB 1.820 31.430 29.700 -0.151 0.000 1.216 212 E HN 0.507 nan 8.360 nan 0.000 0.434 213 S N 1.819 117.452 115.700 -0.112 0.000 2.532 213 S HA 0.595 5.004 4.470 -0.102 0.000 0.299 213 S C -1.228 173.367 174.600 -0.009 0.000 1.105 213 S CA -0.659 57.522 58.200 -0.032 0.000 1.018 213 S CB 1.736 64.984 63.200 0.079 0.000 1.021 213 S HN 0.326 nan 8.310 nan 0.000 0.483 214 V N 3.106 123.006 119.914 -0.025 0.000 2.638 214 V HA 0.578 4.637 4.120 -0.102 0.000 0.306 214 V C -0.869 175.175 176.094 -0.084 0.000 1.052 214 V CA -0.666 61.594 62.300 -0.067 0.000 0.885 214 V CB 1.999 33.735 31.823 -0.145 0.000 0.999 214 V HN 0.682 nan 8.190 nan 0.000 0.424 215 V N 3.345 123.218 119.914 -0.068 0.000 2.487 215 V HA 0.813 4.872 4.120 -0.102 0.000 0.298 215 V C 0.275 176.294 176.094 -0.124 0.000 1.028 215 V CA -0.586 61.675 62.300 -0.065 0.000 0.860 215 V CB 1.817 33.657 31.823 0.029 0.000 0.991 215 V HN 1.011 nan 8.190 nan 0.000 0.427 216 A N 3.500 126.126 122.820 -0.324 0.000 2.301 216 A HA 0.905 5.163 4.320 -0.102 0.000 0.312 216 A C -0.042 177.407 177.584 -0.224 0.000 1.182 216 A CA -0.299 51.488 52.037 -0.415 0.000 0.826 216 A CB 1.374 19.621 19.000 -1.255 0.000 1.134 216 A HN 0.919 nan 8.150 nan 0.000 0.501 217 S N 0.816 116.506 115.700 -0.017 0.000 2.552 217 S HA 0.555 4.964 4.470 -0.102 0.000 0.272 217 S C -1.121 173.605 174.600 0.209 0.000 1.150 217 S CA -0.575 57.653 58.200 0.046 0.000 0.849 217 S CB 0.441 63.747 63.200 0.177 0.000 1.113 217 S HN 0.546 nan 8.310 nan 0.000 0.458 218 Y N 1.385 121.829 120.300 0.239 0.000 2.296 218 Y HA 0.265 4.745 4.550 -0.117 0.000 0.343 218 Y C 1.454 177.565 175.900 0.353 0.000 1.292 218 Y CA 0.306 58.598 58.100 0.319 0.000 1.490 218 Y CB 0.524 39.099 38.460 0.193 0.000 1.359 218 Y HN 0.644 nan 8.280 nan 0.000 0.599 219 S N 1.058 117.108 115.700 0.585 0.000 2.552 219 S HA -0.087 4.322 4.470 -0.102 0.000 0.289 219 S C 0.891 175.592 174.600 0.168 0.000 1.304 219 S CA -0.373 57.979 58.200 0.254 0.000 1.063 219 S CB 0.506 63.834 63.200 0.213 0.000 0.848 219 S HN 0.689 nan 8.310 nan 0.000 0.499 220 Q N 3.592 123.436 119.800 0.073 0.000 2.245 220 Q HA 0.085 4.363 4.340 -0.102 0.000 0.201 220 Q C 0.839 176.860 176.000 0.036 0.000 0.955 220 Q CA 0.672 56.503 55.803 0.048 0.000 0.870 220 Q CB -0.264 28.471 28.738 -0.004 0.000 0.945 220 Q HN 0.496 nan 8.270 nan 0.000 0.461 221 V N 2.680 122.610 119.914 0.027 0.000 2.555 221 V HA 0.260 4.319 4.120 -0.102 0.000 0.286 221 V C -2.205 173.911 176.094 0.036 0.000 1.044 221 V CA -2.025 60.289 62.300 0.022 0.000 1.026 221 V CB 0.579 32.407 31.823 0.009 0.000 0.981 221 V HN 0.162 nan 8.190 nan 0.000 0.480 222 P HA 0.183 nan 4.420 nan 0.000 0.268 222 P C -0.775 176.543 177.300 0.030 0.000 1.208 222 P CA 0.254 63.370 63.100 0.027 0.000 0.777 222 P CB 0.513 32.223 31.700 0.017 0.000 0.875 223 S N 1.074 116.790 115.700 0.027 0.000 2.501 223 S HA 0.244 4.652 4.470 -0.102 0.000 0.301 223 S C 0.794 175.404 174.600 0.016 0.000 1.096 223 S CA -0.701 57.520 58.200 0.034 0.000 1.063 223 S CB 0.560 63.788 63.200 0.047 0.000 1.042 223 S HN 0.200 nan 8.310 nan 0.000 0.494 224 K N 3.058 123.472 120.400 0.023 0.000 2.361 224 K HA 0.175 4.434 4.320 -0.102 0.000 0.196 224 K C 0.501 177.096 176.600 -0.009 0.000 1.039 224 K CA 0.429 56.721 56.287 0.008 0.000 1.001 224 K CB -0.061 32.449 32.500 0.016 0.000 0.795 224 K HN 0.440 nan 8.250 nan 0.000 0.495 225 L N -0.413 120.804 121.223 -0.011 0.000 2.693 225 L HA 0.236 4.514 4.340 -0.102 0.000 0.235 225 L C 0.842 177.542 176.870 -0.282 0.000 1.127 225 L CA 0.497 55.284 54.840 -0.088 0.000 0.914 225 L CB 0.147 42.231 42.059 0.042 0.000 1.193 225 L HN 0.334 nan 8.230 nan 0.000 0.502 226 G N -0.462 108.227 108.800 -0.185 0.000 2.160 226 G HA2 -0.309 3.590 3.960 -0.102 0.000 0.244 226 G HA3 -0.309 3.590 3.960 -0.102 0.000 0.244 226 G C 0.166 174.910 174.900 -0.259 0.000 1.022 226 G CA 0.227 45.208 45.100 -0.199 0.000 0.741 226 G HN 0.483 nan 8.290 nan 0.000 0.508 227 H N -0.188 118.855 119.070 -0.045 0.000 2.483 227 H HA 0.489 4.985 4.556 -0.101 0.000 0.338 227 H C 1.078 176.337 175.328 -0.116 0.000 1.152 227 H CA -0.238 55.767 56.048 -0.072 0.000 1.264 227 H CB 0.711 30.445 29.762 -0.048 0.000 1.510 227 H HN 0.412 nan 8.280 nan 0.000 0.530 228 N N 0.000 118.650 118.700 -0.083 0.000 1.763 228 N HA 0.000 4.679 4.740 -0.102 0.000 0.220 228 N CA 0.000 52.837 53.050 -0.355 0.000 0.885 228 N CB 0.000 37.875 38.487 -1.020 0.000 1.341 228 N HN 0.000 nan 8.380 nan 0.000 0.667