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 1dts_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKRYFVTGTD TEVGKTVASC ALLQAAKAAG YRTAGYKPVA SGSEKTPEGL DATA SEQUENCE RNSDALALQR NSSLQLDYAT VNPYTFAEPT SPHIISAQEG RPIESLVMSA DATA SEQUENCE GLRALEQQAD WVLVEGAGGW FTPLSDTFTF ADWVTQEQLP VILVVGVKLG DATA SEQUENCE CINHAMLTAQ VIQHAGLTLA GWVANDVTPP GKRHAEYMTT LTRMIPAPLL DATA SEQUENCE GEIPWLAEXX XXAATGKYIN LALL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.532 174.600 -0.114 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 2 K N 0.731 121.029 120.400 -0.171 0.000 2.270 2 K HA 0.579 4.904 4.320 0.009 0.000 0.276 2 K C -0.486 175.706 176.600 -0.680 0.000 1.023 2 K CA -0.212 55.824 56.287 -0.418 0.000 0.955 2 K CB 0.545 32.802 32.500 -0.405 0.000 0.975 2 K HN 0.358 nan 8.250 nan 0.000 0.471 3 R N 1.700 121.671 120.500 -0.881 0.000 2.673 3 R HA 0.418 4.764 4.340 0.009 0.000 0.281 3 R C -1.537 174.123 176.300 -1.067 0.000 0.991 3 R CA -0.666 54.992 56.100 -0.737 0.000 0.896 3 R CB 1.263 31.348 30.300 -0.360 0.000 1.201 3 R HN 0.450 nan 8.270 nan 0.000 0.457 4 Y N 1.150 121.294 120.300 -0.260 0.000 2.504 4 Y HA 0.433 4.989 4.550 0.009 0.000 0.344 4 Y C -1.012 174.929 175.900 0.068 0.000 1.023 4 Y CA -0.992 57.035 58.100 -0.120 0.000 1.020 4 Y CB 1.626 39.954 38.460 -0.220 0.000 1.282 4 Y HN 0.469 nan 8.280 nan 0.000 0.454 5 F N 2.894 122.940 119.950 0.161 0.000 2.421 5 F HA 0.750 5.282 4.527 0.010 0.000 0.337 5 F C -0.936 174.963 175.800 0.166 0.000 1.105 5 F CA -1.108 56.999 58.000 0.177 0.000 1.049 5 F CB 0.853 39.978 39.000 0.209 0.000 1.139 5 F HN 0.205 nan 8.300 nan 0.000 0.479 6 V N 5.086 124.629 119.914 -0.619 0.000 2.459 6 V HA 0.536 4.661 4.120 0.009 0.000 0.295 6 V C -0.148 175.539 176.094 -0.679 0.000 1.029 6 V CA -0.465 61.580 62.300 -0.426 0.000 0.874 6 V CB 1.481 33.164 31.823 -0.233 0.000 0.985 6 V HN 0.882 nan 8.190 nan 0.000 0.438 7 T N 3.078 117.462 114.554 -0.282 0.000 2.903 7 T HA 0.750 5.105 4.350 0.009 0.000 0.299 7 T C -0.044 174.628 174.700 -0.047 0.000 1.093 7 T CA 0.049 62.062 62.100 -0.145 0.000 1.002 7 T CB 1.742 70.718 68.868 0.180 0.000 1.127 7 T HN 0.955 nan 8.240 nan 0.000 0.488 8 G N 0.511 109.291 108.800 -0.032 0.000 2.491 8 G HA2 0.476 4.441 3.960 0.009 0.000 0.327 8 G HA3 0.476 4.441 3.960 0.009 0.000 0.327 8 G C 1.099 175.997 174.900 -0.005 0.000 1.189 8 G CA 0.049 45.142 45.100 -0.012 0.000 0.956 8 G HN 0.868 nan 8.290 nan 0.000 0.491 9 T N -2.685 111.866 114.554 -0.005 0.000 3.014 9 T HA 0.147 4.503 4.350 0.009 0.000 0.263 9 T C 0.396 175.042 174.700 -0.090 0.000 1.078 9 T CA 0.919 63.008 62.100 -0.017 0.000 1.135 9 T CB 0.242 69.121 68.868 0.018 0.000 0.895 9 T HN 0.401 nan 8.240 nan 0.000 0.480 10 D N -0.204 120.151 120.400 -0.075 0.000 2.615 10 D HA 0.245 4.891 4.640 0.009 0.000 0.267 10 D C 0.948 177.216 176.300 -0.052 0.000 1.236 10 D CA 0.193 54.120 54.000 -0.120 0.000 0.839 10 D CB 2.037 42.764 40.800 -0.120 0.000 1.380 10 D HN 0.095 nan 8.370 nan 0.000 0.433 11 T N -1.295 113.230 114.554 -0.048 0.000 2.759 11 T HA -0.128 4.227 4.350 0.009 0.000 0.269 11 T C 0.935 175.633 174.700 -0.003 0.000 1.042 11 T CA 1.139 63.225 62.100 -0.022 0.000 1.140 11 T CB -0.091 68.766 68.868 -0.017 0.000 0.864 11 T HN 0.404 nan 8.240 nan 0.000 0.455 12 E N 1.606 121.809 120.200 0.005 0.000 2.335 12 E HA 0.207 4.563 4.350 0.009 0.000 0.191 12 E C 1.461 178.081 176.600 0.034 0.000 1.077 12 E CA -0.104 56.310 56.400 0.024 0.000 1.010 12 E CB 0.240 29.958 29.700 0.030 0.000 1.141 12 E HN 0.615 nan 8.360 nan 0.000 0.452 13 V N -2.644 117.287 119.914 0.028 0.000 3.649 13 V HA 0.307 4.433 4.120 0.009 0.000 0.275 13 V C 1.175 177.296 176.094 0.045 0.000 1.281 13 V CA 0.393 62.718 62.300 0.042 0.000 1.143 13 V CB -0.458 31.389 31.823 0.038 0.000 0.892 13 V HN 0.283 nan 8.190 nan 0.000 0.441 14 G N 1.364 110.186 108.800 0.036 0.000 2.272 14 G HA2 -0.361 3.604 3.960 0.009 0.000 0.280 14 G HA3 -0.361 3.604 3.960 0.009 0.000 0.280 14 G C 0.762 175.674 174.900 0.021 0.000 1.067 14 G CA 0.816 45.935 45.100 0.031 0.000 0.902 14 G HN 0.659 nan 8.290 nan 0.000 0.500 15 K N -0.790 119.614 120.400 0.008 0.000 2.074 15 K HA -0.151 4.175 4.320 0.009 0.000 0.209 15 K C 2.436 179.032 176.600 -0.007 0.000 1.048 15 K CA 2.124 58.406 56.287 -0.009 0.000 0.926 15 K CB -0.215 32.263 32.500 -0.037 0.000 0.713 15 K HN 0.404 nan 8.250 nan 0.000 0.444 16 T N 0.323 114.876 114.554 -0.002 0.000 3.023 16 T HA -0.034 4.321 4.350 0.009 0.000 0.266 16 T C 1.750 176.462 174.700 0.020 0.000 1.093 16 T CA 0.773 62.878 62.100 0.008 0.000 1.129 16 T CB 0.104 68.979 68.868 0.012 0.000 0.899 16 T HN -0.006 nan 8.240 nan 0.000 0.491 17 V N 1.860 121.785 119.914 0.019 0.000 2.295 17 V HA -0.164 3.962 4.120 0.009 0.000 0.246 17 V C 2.923 179.035 176.094 0.029 0.000 1.049 17 V CA 1.820 64.133 62.300 0.021 0.000 1.024 17 V CB -1.153 30.680 31.823 0.015 0.000 0.648 17 V HN 0.527 nan 8.190 nan 0.000 0.447 18 A N -0.576 122.261 122.820 0.028 0.000 1.930 18 A HA -0.186 4.139 4.320 0.009 0.000 0.217 18 A C 2.469 180.077 177.584 0.040 0.000 1.175 18 A CA 2.103 54.160 52.037 0.033 0.000 0.627 18 A CB -0.639 18.379 19.000 0.030 0.000 0.815 18 A HN 0.500 nan 8.150 nan 0.000 0.443 19 S N -0.922 114.800 115.700 0.036 0.000 2.382 19 S HA -0.183 4.292 4.470 0.009 0.000 0.228 19 S C 1.884 176.528 174.600 0.074 0.000 1.027 19 S CA 1.417 59.652 58.200 0.058 0.000 0.991 19 S CB -0.608 62.615 63.200 0.039 0.000 0.823 19 S HN 0.733 nan 8.310 nan 0.000 0.469 20 C N 1.543 120.876 119.300 0.054 0.000 2.457 20 C HA 0.139 4.605 4.460 0.009 0.000 0.278 20 C C 3.007 178.020 174.990 0.038 0.000 1.309 20 C CA 0.245 59.292 59.018 0.048 0.000 1.735 20 C CB -1.492 26.272 27.740 0.039 0.000 1.992 20 C HN 0.670 nan 8.230 nan 0.000 0.493 21 A N 0.512 123.357 122.820 0.042 0.000 1.902 21 A HA -0.081 4.244 4.320 0.009 0.000 0.217 21 A C 2.116 179.705 177.584 0.007 0.000 1.181 21 A CA 1.366 53.426 52.037 0.039 0.000 0.623 21 A CB -0.564 18.477 19.000 0.069 0.000 0.818 21 A HN 0.597 nan 8.150 nan 0.000 0.443 22 L N -0.865 120.376 121.223 0.029 0.000 2.056 22 L HA -0.151 4.195 4.340 0.009 0.000 0.207 22 L C 2.565 179.387 176.870 -0.080 0.000 1.078 22 L CA 1.023 55.878 54.840 0.024 0.000 0.749 22 L CB -0.447 41.707 42.059 0.159 0.000 0.901 22 L HN 0.365 nan 8.230 nan 0.000 0.433 23 L N -0.900 120.330 121.223 0.012 0.000 2.093 23 L HA -0.224 4.122 4.340 0.009 0.000 0.208 23 L C 2.686 179.492 176.870 -0.105 0.000 1.085 23 L CA 1.186 56.011 54.840 -0.025 0.000 0.755 23 L CB -0.340 41.774 42.059 0.091 0.000 0.904 23 L HN 0.323 nan 8.230 nan 0.000 0.435 24 Q N -0.561 119.199 119.800 -0.066 0.000 2.084 24 Q HA -0.193 4.152 4.340 0.009 0.000 0.202 24 Q C 2.423 178.354 176.000 -0.115 0.000 0.978 24 Q CA 1.642 57.404 55.803 -0.070 0.000 0.844 24 Q CB -0.250 28.463 28.738 -0.041 0.000 0.898 24 Q HN 0.566 nan 8.270 nan 0.000 0.426 25 A N 0.920 123.654 122.820 -0.144 0.000 1.930 25 A HA -0.083 4.242 4.320 0.009 0.000 0.217 25 A C 2.263 179.701 177.584 -0.242 0.000 1.175 25 A CA 1.477 53.415 52.037 -0.165 0.000 0.627 25 A CB -0.701 18.210 19.000 -0.148 0.000 0.815 25 A HN 0.395 nan 8.150 nan 0.000 0.443 26 A N -0.165 122.381 122.820 -0.457 0.000 1.933 26 A HA -0.147 4.178 4.320 0.009 0.000 0.218 26 A C 2.115 179.574 177.584 -0.208 0.000 1.175 26 A CA 1.942 53.590 52.037 -0.648 0.000 0.628 26 A CB -0.403 17.627 19.000 -1.616 0.000 0.814 26 A HN 0.569 nan 8.150 nan 0.000 0.444 27 K N -0.245 120.061 120.400 -0.156 0.000 2.025 27 K HA -0.030 4.296 4.320 0.009 0.000 0.207 27 K C 2.108 178.675 176.600 -0.055 0.000 1.049 27 K CA 1.152 57.406 56.287 -0.056 0.000 0.933 27 K CB -0.341 32.134 32.500 -0.042 0.000 0.714 27 K HN 0.325 nan 8.250 nan 0.000 0.438 28 A N 0.889 123.664 122.820 -0.075 0.000 2.019 28 A HA -0.066 4.259 4.320 0.009 0.000 0.219 28 A C 2.142 179.684 177.584 -0.070 0.000 1.164 28 A CA 1.705 53.700 52.037 -0.069 0.000 0.644 28 A CB -0.604 18.349 19.000 -0.077 0.000 0.805 28 A HN 0.475 nan 8.150 nan 0.000 0.449 29 A N -1.824 120.957 122.820 -0.066 0.000 2.235 29 A HA 0.400 4.726 4.320 0.009 0.000 0.208 29 A C 1.732 179.214 177.584 -0.169 0.000 1.172 29 A CA 1.214 53.205 52.037 -0.077 0.000 0.786 29 A CB -0.888 18.121 19.000 0.015 0.000 0.804 29 A HN 1.880 nan 8.150 nan 0.000 0.479 30 G N -2.542 106.180 108.800 -0.131 0.000 2.131 30 G HA2 -0.254 3.712 3.960 0.009 0.000 0.223 30 G HA3 -0.254 3.712 3.960 0.009 0.000 0.223 30 G C -0.152 174.631 174.900 -0.195 0.000 0.990 30 G CA 0.108 45.111 45.100 -0.161 0.000 0.671 30 G HN 0.390 nan 8.290 nan 0.000 0.521 31 Y N 0.495 120.761 120.300 -0.057 0.000 2.299 31 Y HA 0.567 5.123 4.550 0.009 0.000 0.326 31 Y C 1.438 177.353 175.900 0.026 0.000 1.164 31 Y CA -0.586 57.514 58.100 0.000 0.000 1.234 31 Y CB 0.747 39.189 38.460 -0.030 0.000 1.219 31 Y HN 0.080 nan 8.280 nan 0.000 0.497 32 R N 1.980 122.631 120.500 0.250 0.000 2.248 32 R HA 0.211 4.557 4.340 0.009 0.000 0.337 32 R C -0.133 176.309 176.300 0.237 0.000 1.085 32 R CA -0.268 55.939 56.100 0.179 0.000 0.934 32 R CB 0.093 30.476 30.300 0.137 0.000 1.034 32 R HN 0.715 nan 8.270 nan 0.000 0.465 33 T N -0.685 113.991 114.554 0.203 0.000 2.925 33 T HA 0.788 5.144 4.350 0.009 0.000 0.285 33 T C -0.321 174.497 174.700 0.197 0.000 1.021 33 T CA -0.905 61.347 62.100 0.253 0.000 1.042 33 T CB 2.133 71.129 68.868 0.214 0.000 1.037 33 T HN 0.537 nan 8.240 nan 0.000 0.481 34 A N 1.018 123.976 122.820 0.230 0.000 2.488 34 A HA 0.819 5.145 4.320 0.009 0.000 0.298 34 A C 0.030 177.739 177.584 0.208 0.000 1.044 34 A CA -0.623 51.517 52.037 0.172 0.000 0.693 34 A CB 1.351 20.422 19.000 0.118 0.000 1.272 34 A HN 1.351 nan 8.150 nan 0.000 0.402 35 G N -0.040 108.872 108.800 0.186 0.000 2.400 35 G HA2 0.544 4.509 3.960 0.009 0.000 0.301 35 G HA3 0.544 4.509 3.960 0.009 0.000 0.301 35 G C -1.303 173.747 174.900 0.251 0.000 1.154 35 G CA -0.266 44.954 45.100 0.199 0.000 0.852 35 G HN 1.009 nan 8.290 nan 0.000 0.511 36 Y N 0.796 121.147 120.300 0.084 0.000 2.332 36 Y HA 0.515 5.071 4.550 0.010 0.000 0.325 36 Y C -0.540 175.420 175.900 0.101 0.000 1.054 36 Y CA -1.508 56.640 58.100 0.081 0.000 1.119 36 Y CB 2.068 40.603 38.460 0.124 0.000 1.168 36 Y HN 0.440 nan 8.280 nan 0.000 0.439 37 K N 9.236 129.480 120.400 -0.260 0.000 2.592 37 K HA 0.365 4.691 4.320 0.009 0.000 0.212 37 K C -2.246 174.111 176.600 -0.406 0.000 1.013 37 K CA -2.112 54.025 56.287 -0.250 0.000 1.034 37 K CB 1.252 33.695 32.500 -0.095 0.000 1.292 37 K HN 0.307 nan 8.250 nan 0.000 0.521 38 P HA -0.148 nan 4.420 nan 0.000 0.216 38 P C 0.144 177.413 177.300 -0.052 0.000 1.150 38 P CA 0.787 63.592 63.100 -0.492 0.000 0.843 38 P CB 0.261 31.598 31.700 -0.604 0.000 0.787 39 V N -0.358 119.586 119.914 0.050 0.000 2.531 39 V HA 0.690 4.816 4.120 0.009 0.000 0.301 39 V C -0.214 175.973 176.094 0.155 0.000 1.034 39 V CA -0.854 61.549 62.300 0.172 0.000 0.865 39 V CB 1.664 33.615 31.823 0.213 0.000 0.995 39 V HN 0.149 nan 8.190 nan 0.000 0.424 40 A N 3.500 126.429 122.820 0.183 0.000 2.427 40 A HA 0.933 5.258 4.320 0.009 0.000 0.298 40 A C -0.353 177.380 177.584 0.247 0.000 1.036 40 A CA -0.344 51.787 52.037 0.157 0.000 0.701 40 A CB 2.028 21.093 19.000 0.108 0.000 1.250 40 A HN 1.116 nan 8.150 nan 0.000 0.412 41 S N 0.647 116.472 115.700 0.209 0.000 2.568 41 S HA 0.847 5.323 4.470 0.009 0.000 0.293 41 S C 0.178 174.857 174.600 0.132 0.000 1.089 41 S CA -0.149 58.187 58.200 0.227 0.000 0.945 41 S CB 1.551 64.855 63.200 0.173 0.000 1.077 41 S HN 2.664 nan 8.310 nan 0.000 0.485 42 G N 1.170 110.040 108.800 0.117 0.000 2.956 42 G HA2 0.059 4.024 3.960 0.009 0.000 0.263 42 G HA3 0.059 4.024 3.960 0.009 0.000 0.263 42 G C -0.378 174.565 174.900 0.073 0.000 1.090 42 G CA -0.271 44.875 45.100 0.076 0.000 1.185 42 G HN 1.003 nan 8.290 nan 0.000 0.566 43 S N 0.502 116.243 115.700 0.069 0.000 2.568 43 S HA 0.718 5.194 4.470 0.009 0.000 0.293 43 S C -0.359 174.255 174.600 0.022 0.000 1.089 43 S CA -1.006 57.223 58.200 0.048 0.000 0.945 43 S CB 2.200 65.434 63.200 0.057 0.000 1.077 43 S HN 0.453 nan 8.310 nan 0.000 0.485 44 E N 1.520 121.719 120.200 -0.001 0.000 2.266 44 E HA 0.337 4.692 4.350 0.009 0.000 0.277 44 E C -0.776 175.805 176.600 -0.032 0.000 1.018 44 E CA -0.634 55.758 56.400 -0.014 0.000 0.840 44 E CB 0.948 30.635 29.700 -0.021 0.000 1.082 44 E HN 0.310 nan 8.360 nan 0.000 0.395 45 K N 0.902 121.287 120.400 -0.024 0.000 2.218 45 K HA 0.289 4.614 4.320 0.009 0.000 0.276 45 K C 0.411 176.984 176.600 -0.045 0.000 1.022 45 K CA -0.185 56.083 56.287 -0.032 0.000 0.946 45 K CB 0.849 33.338 32.500 -0.017 0.000 1.000 45 K HN 0.613 nan 8.250 nan 0.000 0.468 46 T N -1.621 112.899 114.554 -0.058 0.000 2.778 46 T HA 0.434 4.789 4.350 0.009 0.000 0.293 46 T C -1.955 172.717 174.700 -0.048 0.000 1.144 46 T CA -1.603 60.462 62.100 -0.058 0.000 1.010 46 T CB 1.056 69.872 68.868 -0.087 0.000 1.325 46 T HN 0.235 nan 8.240 nan 0.000 0.515 47 P HA 0.113 nan 4.420 nan 0.000 0.220 47 P C 1.012 178.290 177.300 -0.036 0.000 1.148 47 P CA 0.820 63.901 63.100 -0.032 0.000 0.803 47 P CB 0.152 31.837 31.700 -0.025 0.000 0.782 48 E N -1.068 119.100 120.200 -0.052 0.000 2.318 48 E HA 0.265 4.621 4.350 0.009 0.000 0.193 48 E C 1.072 177.636 176.600 -0.061 0.000 0.998 48 E CA 0.489 56.857 56.400 -0.052 0.000 0.859 48 E CB 0.144 29.806 29.700 -0.063 0.000 0.812 48 E HN 0.205 nan 8.360 nan 0.000 0.492 49 G N 0.389 109.142 108.800 -0.079 0.000 2.320 49 G HA2 -0.019 3.947 3.960 0.009 0.000 0.274 49 G HA3 -0.019 3.947 3.960 0.009 0.000 0.274 49 G C -1.467 173.368 174.900 -0.108 0.000 1.324 49 G CA -1.118 43.938 45.100 -0.073 0.000 0.957 49 G HN 0.004 nan 8.290 nan 0.000 0.481 50 L N 1.164 122.333 121.223 -0.090 0.000 2.367 50 L HA 0.575 4.920 4.340 0.009 0.000 0.275 50 L C 0.460 177.216 176.870 -0.190 0.000 1.129 50 L CA -0.414 54.372 54.840 -0.091 0.000 0.839 50 L CB 0.642 42.682 42.059 -0.031 0.000 1.133 50 L HN 0.348 nan 8.230 nan 0.000 0.453 51 R N 2.495 122.864 120.500 -0.219 0.000 2.561 51 R HA 0.334 4.680 4.340 0.009 0.000 0.297 51 R C -1.036 175.223 176.300 -0.067 0.000 0.969 51 R CA -0.905 54.980 56.100 -0.358 0.000 0.879 51 R CB 1.830 31.866 30.300 -0.441 0.000 1.178 51 R HN 0.552 nan 8.270 nan 0.000 0.445 52 N N -0.395 118.361 118.700 0.094 0.000 2.430 52 N HA 0.049 4.795 4.740 0.009 0.000 0.292 52 N C 0.963 176.544 175.510 0.119 0.000 1.051 52 N CA -0.263 52.857 53.050 0.116 0.000 0.917 52 N CB 1.360 39.943 38.487 0.160 0.000 1.164 52 N HN 0.492 nan 8.380 nan 0.000 0.484 53 S N 1.967 117.710 115.700 0.073 0.000 2.383 53 S HA -0.137 4.338 4.470 0.009 0.000 0.227 53 S C 0.955 175.600 174.600 0.075 0.000 1.026 53 S CA 0.924 59.162 58.200 0.063 0.000 0.981 53 S CB -0.221 63.002 63.200 0.039 0.000 0.818 53 S HN 0.640 nan 8.310 nan 0.000 0.472 54 D N 2.590 123.031 120.400 0.069 0.000 2.117 54 D HA 0.062 4.708 4.640 0.009 0.000 0.197 54 D C 2.273 178.617 176.300 0.072 0.000 0.987 54 D CA 1.502 55.535 54.000 0.056 0.000 0.829 54 D CB -0.698 40.122 40.800 0.034 0.000 0.961 54 D HN 0.550 nan 8.370 nan 0.000 0.460 55 A N 0.610 123.492 122.820 0.103 0.000 1.930 55 A HA -0.077 4.248 4.320 0.009 0.000 0.217 55 A C 2.385 180.067 177.584 0.164 0.000 1.175 55 A CA 0.673 52.767 52.037 0.095 0.000 0.627 55 A CB -0.716 18.321 19.000 0.062 0.000 0.815 55 A HN 0.181 nan 8.150 nan 0.000 0.443 56 L N -0.682 120.687 121.223 0.244 0.000 2.042 56 L HA -0.257 4.089 4.340 0.009 0.000 0.210 56 L C 3.107 180.049 176.870 0.121 0.000 1.076 56 L CA 1.249 56.211 54.840 0.203 0.000 0.749 56 L CB -0.529 41.610 42.059 0.133 0.000 0.893 56 L HN 0.450 nan 8.230 nan 0.000 0.432 57 A N -0.150 122.725 122.820 0.091 0.000 1.933 57 A HA -0.159 4.167 4.320 0.009 0.000 0.218 57 A C 2.238 179.865 177.584 0.071 0.000 1.175 57 A CA 1.383 53.461 52.037 0.067 0.000 0.628 57 A CB -0.624 18.407 19.000 0.052 0.000 0.814 57 A HN 0.373 nan 8.150 nan 0.000 0.444 58 L N -0.993 120.276 121.223 0.076 0.000 2.056 58 L HA -0.225 4.120 4.340 0.009 0.000 0.207 58 L C 2.905 179.826 176.870 0.086 0.000 1.078 58 L CA 1.773 56.661 54.840 0.081 0.000 0.749 58 L CB -0.569 41.535 42.059 0.076 0.000 0.901 58 L HN 0.612 nan 8.230 nan 0.000 0.433 59 Q N 1.001 120.852 119.800 0.086 0.000 2.020 59 Q HA -0.236 4.109 4.340 0.009 0.000 0.202 59 Q C 2.318 178.368 176.000 0.082 0.000 0.982 59 Q CA 2.023 57.879 55.803 0.088 0.000 0.838 59 Q CB -0.025 28.786 28.738 0.122 0.000 0.899 59 Q HN 0.512 nan 8.270 nan 0.000 0.423 60 R N -0.546 120.001 120.500 0.078 0.000 2.237 60 R HA 0.001 4.346 4.340 0.009 0.000 0.219 60 R C 1.186 177.518 176.300 0.053 0.000 1.080 60 R CA 1.201 57.338 56.100 0.061 0.000 0.995 60 R CB -0.282 30.049 30.300 0.053 0.000 0.875 60 R HN 0.243 nan 8.270 nan 0.000 0.462 61 N N 0.750 119.486 118.700 0.059 0.000 2.336 61 N HA 0.073 4.818 4.740 0.009 0.000 0.189 61 N C -0.447 175.101 175.510 0.063 0.000 1.113 61 N CA 0.136 53.218 53.050 0.053 0.000 0.858 61 N CB 0.613 39.133 38.487 0.055 0.000 0.970 61 N HN 0.109 nan 8.380 nan 0.000 0.471 62 S N -0.034 115.711 115.700 0.076 0.000 2.584 62 S HA 0.079 4.554 4.470 0.009 0.000 0.273 62 S C 1.513 176.154 174.600 0.069 0.000 1.311 62 S CA -0.584 57.669 58.200 0.088 0.000 1.034 62 S CB 1.714 64.972 63.200 0.096 0.000 0.939 62 S HN 0.345 nan 8.310 nan 0.000 0.513 63 S N 2.758 118.501 115.700 0.072 0.000 2.395 63 S HA 0.063 4.538 4.470 0.009 0.000 0.225 63 S C 0.602 175.234 174.600 0.054 0.000 1.027 63 S CA 0.281 58.514 58.200 0.054 0.000 0.965 63 S CB -0.602 62.633 63.200 0.058 0.000 0.812 63 S HN 0.572 nan 8.310 nan 0.000 0.482 64 L N 3.148 124.411 121.223 0.065 0.000 2.426 64 L HA 0.199 4.545 4.340 0.009 0.000 0.271 64 L C 0.471 177.372 176.870 0.051 0.000 1.169 64 L CA -0.717 54.157 54.840 0.056 0.000 0.836 64 L CB 0.335 42.431 42.059 0.061 0.000 1.112 64 L HN 0.386 nan 8.230 nan 0.000 0.465 65 Q N 4.835 124.660 119.800 0.043 0.000 2.300 65 Q HA 0.309 4.655 4.340 0.009 0.000 0.262 65 Q C -1.131 174.894 176.000 0.042 0.000 1.109 65 Q CA 0.469 56.296 55.803 0.041 0.000 0.905 65 Q CB 0.282 29.040 28.738 0.033 0.000 1.280 65 Q HN 0.484 nan 8.270 nan 0.000 0.426 66 L N 2.033 123.286 121.223 0.049 0.000 2.354 66 L HA 0.466 4.812 4.340 0.009 0.000 0.269 66 L C 0.167 177.070 176.870 0.054 0.000 1.005 66 L CA -1.057 53.810 54.840 0.045 0.000 0.819 66 L CB 1.834 43.919 42.059 0.045 0.000 1.311 66 L HN 0.444 nan 8.230 nan 0.000 0.423 67 D N -0.029 120.400 120.400 0.048 0.000 2.344 67 D HA -0.020 4.626 4.640 0.009 0.000 0.244 67 D C 0.415 176.763 176.300 0.079 0.000 1.134 67 D CA -0.054 53.990 54.000 0.072 0.000 0.930 67 D CB 1.352 42.186 40.800 0.057 0.000 1.175 67 D HN 0.473 nan 8.370 nan 0.000 0.437 68 Y N 1.595 121.908 120.300 0.020 0.000 2.128 68 Y HA -0.206 4.349 4.550 0.009 0.000 0.284 68 Y C 2.197 178.110 175.900 0.023 0.000 1.154 68 Y CA 2.176 60.289 58.100 0.022 0.000 1.149 68 Y CB -0.231 38.234 38.460 0.008 0.000 0.976 68 Y HN 0.478 nan 8.280 nan 0.000 0.505 69 A N -1.237 121.598 122.820 0.025 0.000 2.121 69 A HA -0.125 4.200 4.320 0.009 0.000 0.218 69 A C 2.126 179.660 177.584 -0.084 0.000 1.154 69 A CA 1.900 53.905 52.037 -0.054 0.000 0.679 69 A CB -1.066 17.943 19.000 0.015 0.000 0.795 69 A HN 0.521 nan 8.150 nan 0.000 0.458 70 T N -0.754 113.769 114.554 -0.052 0.000 2.857 70 T HA -0.059 4.296 4.350 0.009 0.000 0.266 70 T C 1.816 176.544 174.700 0.046 0.000 1.048 70 T CA 1.469 63.562 62.100 -0.012 0.000 1.139 70 T CB -0.180 68.683 68.868 -0.008 0.000 0.874 70 T HN 0.177 nan 8.240 nan 0.000 0.455 71 V N 1.593 121.479 119.914 -0.047 0.000 2.488 71 V HA 0.085 4.210 4.120 0.009 0.000 0.246 71 V C 0.984 177.029 176.094 -0.082 0.000 1.046 71 V CA 0.968 63.267 62.300 -0.001 0.000 1.053 71 V CB -0.319 31.422 31.823 -0.136 0.000 0.679 71 V HN 0.423 nan 8.190 nan 0.000 0.458 72 N N -0.444 118.059 118.700 -0.329 0.000 2.727 72 N HA 0.272 5.018 4.740 0.009 0.000 0.252 72 N C -2.141 173.240 175.510 -0.214 0.000 1.283 72 N CA -1.653 51.210 53.050 -0.312 0.000 0.782 72 N CB 1.732 39.941 38.487 -0.462 0.000 1.199 72 N HN -0.053 nan 8.380 nan 0.000 0.520 73 P HA -0.083 nan 4.420 nan 0.000 0.215 73 P C -0.556 176.530 177.300 -0.358 0.000 1.153 73 P CA 1.469 64.418 63.100 -0.252 0.000 0.853 73 P CB 0.044 31.562 31.700 -0.302 0.000 0.788 74 Y N -0.857 119.351 120.300 -0.152 0.000 2.345 74 Y HA 0.390 4.945 4.550 0.009 0.000 0.331 74 Y C 0.157 175.841 175.900 -0.359 0.000 0.959 74 Y CA -0.465 57.464 58.100 -0.285 0.000 1.204 74 Y CB 0.810 39.172 38.460 -0.162 0.000 1.135 74 Y HN -0.323 nan 8.280 nan 0.000 0.477 75 T N 4.584 118.925 114.554 -0.355 0.000 2.809 75 T HA 0.610 4.965 4.350 0.009 0.000 0.284 75 T C -0.968 173.479 174.700 -0.422 0.000 0.992 75 T CA -0.673 61.299 62.100 -0.213 0.000 0.957 75 T CB 0.486 69.357 68.868 0.005 0.000 0.942 75 T HN 0.162 nan 8.240 nan 0.000 0.439 76 F N 0.673 120.678 119.950 0.091 0.000 2.532 76 F HA 0.662 5.194 4.527 0.009 0.000 0.321 76 F C 1.115 176.942 175.800 0.044 0.000 1.089 76 F CA -1.304 56.733 58.000 0.060 0.000 0.926 76 F CB 1.515 40.542 39.000 0.046 0.000 1.168 76 F HN 0.655 nan 8.300 nan 0.000 0.459 77 A N 0.904 123.854 122.820 0.216 0.000 1.855 77 A HA -0.025 4.301 4.320 0.009 0.000 0.213 77 A C 0.895 178.540 177.584 0.102 0.000 1.195 77 A CA 0.501 52.609 52.037 0.119 0.000 0.610 77 A CB -0.487 18.562 19.000 0.081 0.000 0.837 77 A HN 0.749 nan 8.150 nan 0.000 0.444 78 E N 1.430 121.688 120.200 0.096 0.000 2.376 78 E HA 0.106 4.461 4.350 0.009 0.000 0.266 78 E C -2.189 174.442 176.600 0.051 0.000 1.009 78 E CA -1.955 54.477 56.400 0.054 0.000 0.902 78 E CB 0.675 30.390 29.700 0.025 0.000 0.972 78 E HN 0.195 nan 8.360 nan 0.000 0.439 79 P HA 0.027 nan 4.420 nan 0.000 0.226 79 P C -0.627 176.681 177.300 0.013 0.000 1.783 79 P CA 0.139 63.259 63.100 0.033 0.000 0.980 79 P CB 0.292 32.009 31.700 0.029 0.000 1.967 80 T N -0.728 113.824 114.554 -0.003 0.000 2.724 80 T HA 0.331 4.686 4.350 0.009 0.000 0.274 80 T C -0.410 174.272 174.700 -0.030 0.000 0.984 80 T CA -0.540 61.546 62.100 -0.023 0.000 1.024 80 T CB 1.248 70.085 68.868 -0.050 0.000 1.320 80 T HN -0.031 nan 8.240 nan 0.000 0.555 81 S N 1.316 117.001 115.700 -0.025 0.000 2.549 81 S HA 0.207 4.683 4.470 0.009 0.000 0.286 81 S C -1.663 172.900 174.600 -0.062 0.000 1.314 81 S CA -0.971 57.244 58.200 0.024 0.000 1.062 81 S CB 0.571 63.867 63.200 0.159 0.000 0.865 81 S HN 0.464 nan 8.310 nan 0.000 0.498 82 P HA -0.166 nan 4.420 nan 0.000 0.216 82 P C 1.322 178.479 177.300 -0.237 0.000 1.150 82 P CA 1.239 64.218 63.100 -0.202 0.000 0.837 82 P CB -0.140 31.521 31.700 -0.064 0.000 0.786 83 H N -0.759 118.198 119.070 -0.189 0.000 2.456 83 H HA -0.034 4.527 4.556 0.009 0.000 0.296 83 H C 1.749 176.979 175.328 -0.163 0.000 1.079 83 H CA 1.088 57.041 56.048 -0.160 0.000 1.322 83 H CB -1.256 28.448 29.762 -0.096 0.000 1.388 83 H HN 0.173 nan 8.280 nan 0.000 0.538 84 I N 0.104 120.277 120.570 -0.662 0.000 2.206 84 I HA -0.168 4.008 4.170 0.009 0.000 0.239 84 I C 2.585 178.495 176.117 -0.346 0.000 1.078 84 I CA 0.860 61.838 61.300 -0.538 0.000 1.367 84 I CB -0.132 37.599 38.000 -0.447 0.000 1.078 84 I HN 0.151 nan 8.210 nan 0.000 0.413 85 I N 0.117 120.463 120.570 -0.373 0.000 2.394 85 I HA -0.240 3.935 4.170 0.009 0.000 0.251 85 I C 2.656 178.493 176.117 -0.467 0.000 1.136 85 I CA 1.306 62.382 61.300 -0.374 0.000 1.425 85 I CB -0.311 37.463 38.000 -0.377 0.000 1.079 85 I HN 0.158 nan 8.210 nan 0.000 0.425 86 S N 0.425 115.743 115.700 -0.636 0.000 2.370 86 S HA -0.180 4.296 4.470 0.009 0.000 0.226 86 S C 2.280 176.799 174.600 -0.134 0.000 1.033 86 S CA 1.487 59.458 58.200 -0.382 0.000 1.011 86 S CB -0.553 62.449 63.200 -0.330 0.000 0.852 86 S HN 0.566 nan 8.310 nan 0.000 0.457 87 A N 0.585 123.316 122.820 -0.149 0.000 1.929 87 A HA -0.020 4.306 4.320 0.009 0.000 0.216 87 A C 2.189 179.732 177.584 -0.068 0.000 1.176 87 A CA 1.531 53.518 52.037 -0.084 0.000 0.628 87 A CB -0.902 18.042 19.000 -0.093 0.000 0.816 87 A HN 0.730 nan 8.150 nan 0.000 0.444 88 Q N -0.258 119.485 119.800 -0.095 0.000 2.079 88 Q HA -0.176 4.169 4.340 0.009 0.000 0.200 88 Q C 1.676 177.668 176.000 -0.012 0.000 0.974 88 Q CA 1.767 57.536 55.803 -0.056 0.000 0.840 88 Q CB -0.120 28.577 28.738 -0.068 0.000 0.898 88 Q HN 0.748 nan 8.270 nan 0.000 0.430 89 E N -1.216 118.991 120.200 0.011 0.000 2.435 89 E HA 0.031 4.387 4.350 0.009 0.000 0.195 89 E C 0.521 177.169 176.600 0.080 0.000 1.029 89 E CA 0.351 56.796 56.400 0.075 0.000 0.865 89 E CB 0.274 30.077 29.700 0.173 0.000 0.833 89 E HN 0.610 nan 8.360 nan 0.000 0.510 90 G N 2.397 111.231 108.800 0.057 0.000 2.160 90 G HA2 -0.329 3.637 3.960 0.009 0.000 0.244 90 G HA3 -0.329 3.637 3.960 0.009 0.000 0.244 90 G C 0.128 175.084 174.900 0.094 0.000 1.022 90 G CA 0.388 45.523 45.100 0.058 0.000 0.741 90 G HN 0.215 nan 8.290 nan 0.000 0.508 91 R N 0.524 121.110 120.500 0.143 0.000 2.352 91 R HA 0.492 4.838 4.340 0.009 0.000 0.304 91 R C -2.656 173.756 176.300 0.187 0.000 1.104 91 R CA -1.985 54.236 56.100 0.201 0.000 0.991 91 R CB 1.407 31.894 30.300 0.312 0.000 1.140 91 R HN 0.071 nan 8.270 nan 0.000 0.540 92 P HA 0.001 nan 4.420 nan 0.000 0.265 92 P C -0.527 176.788 177.300 0.025 0.000 1.193 92 P CA 0.226 63.364 63.100 0.064 0.000 0.765 92 P CB 0.631 32.362 31.700 0.052 0.000 0.823 93 I N 2.636 123.135 120.570 -0.118 0.000 2.301 93 I HA 0.156 4.331 4.170 0.009 0.000 0.292 93 I C 0.799 176.832 176.117 -0.141 0.000 1.046 93 I CA -0.345 60.696 61.300 -0.433 0.000 1.282 93 I CB 0.604 38.334 38.000 -0.450 0.000 1.409 93 I HN 0.254 nan 8.210 nan 0.000 0.484 94 E N 4.170 124.355 120.200 -0.025 0.000 2.167 94 E HA 0.147 4.503 4.350 0.009 0.000 0.284 94 E C 0.891 177.512 176.600 0.035 0.000 1.016 94 E CA 0.072 56.499 56.400 0.046 0.000 0.817 94 E CB 1.525 31.308 29.700 0.138 0.000 1.080 94 E HN 0.509 nan 8.360 nan 0.000 0.397 95 S N 4.340 120.006 115.700 -0.056 0.000 2.370 95 S HA -0.145 4.330 4.470 0.009 0.000 0.226 95 S C 1.603 176.278 174.600 0.125 0.000 1.033 95 S CA 1.230 59.444 58.200 0.022 0.000 1.011 95 S CB -0.144 62.953 63.200 -0.172 0.000 0.852 95 S HN 0.662 nan 8.310 nan 0.000 0.457 96 L N 0.810 122.075 121.223 0.070 0.000 2.141 96 L HA -0.045 4.301 4.340 0.009 0.000 0.209 96 L C 2.425 179.365 176.870 0.117 0.000 1.094 96 L CA 0.941 55.838 54.840 0.094 0.000 0.763 96 L CB -0.689 41.396 42.059 0.044 0.000 0.908 96 L HN 0.267 nan 8.230 nan 0.000 0.437 97 V N -0.280 119.707 119.914 0.122 0.000 2.453 97 V HA -0.258 3.868 4.120 0.009 0.000 0.247 97 V C 2.497 178.686 176.094 0.159 0.000 1.048 97 V CA 1.517 63.890 62.300 0.121 0.000 1.049 97 V CB -0.278 31.628 31.823 0.138 0.000 0.672 97 V HN 0.363 nan 8.190 nan 0.000 0.457 98 M N -0.420 119.270 119.600 0.151 0.000 2.086 98 M HA -0.174 4.312 4.480 0.009 0.000 0.261 98 M C 2.432 178.940 176.300 0.347 0.000 1.067 98 M CA 2.029 57.358 55.300 0.049 0.000 1.116 98 M CB -0.515 31.724 32.600 -0.601 0.000 1.348 98 M HN 0.269 nan 8.290 nan 0.000 0.407 99 S N 0.402 116.375 115.700 0.455 0.000 2.383 99 S HA -0.038 4.438 4.470 0.009 0.000 0.227 99 S C 2.080 176.813 174.600 0.222 0.000 1.026 99 S CA 1.180 59.659 58.200 0.465 0.000 0.981 99 S CB -0.335 63.080 63.200 0.358 0.000 0.818 99 S HN 0.543 nan 8.310 nan 0.000 0.472 100 A N 1.434 124.342 122.820 0.147 0.000 1.933 100 A HA 0.070 4.395 4.320 0.009 0.000 0.218 100 A C 2.296 179.888 177.584 0.013 0.000 1.175 100 A CA 1.689 53.763 52.037 0.062 0.000 0.628 100 A CB -1.308 17.719 19.000 0.045 0.000 0.814 100 A HN 0.516 nan 8.150 nan 0.000 0.444 101 G N -0.343 108.479 108.800 0.036 0.000 2.408 101 G HA2 -0.103 3.863 3.960 0.009 0.000 0.217 101 G HA3 -0.103 3.863 3.960 0.009 0.000 0.217 101 G C 1.462 176.089 174.900 -0.455 0.000 1.150 101 G CA 1.156 46.194 45.100 -0.103 0.000 0.776 101 G HN 0.460 nan 8.290 nan 0.000 0.542 102 L N 0.834 121.852 121.223 -0.341 0.000 2.027 102 L HA 0.065 4.410 4.340 0.009 0.000 0.206 102 L C 2.832 179.598 176.870 -0.172 0.000 1.074 102 L CA 1.431 56.068 54.840 -0.338 0.000 0.745 102 L CB -0.439 41.676 42.059 0.092 0.000 0.898 102 L HN 0.033 nan 8.230 nan 0.000 0.433 103 R N 0.170 120.626 120.500 -0.073 0.000 2.091 103 R HA -0.116 4.230 4.340 0.009 0.000 0.238 103 R C 2.192 178.451 176.300 -0.069 0.000 1.136 103 R CA 1.452 57.521 56.100 -0.052 0.000 0.959 103 R CB -1.517 28.771 30.300 -0.021 0.000 0.856 103 R HN 0.524 nan 8.270 nan 0.000 0.437 104 A N 1.468 124.235 122.820 -0.088 0.000 1.902 104 A HA -0.086 4.239 4.320 0.009 0.000 0.217 104 A C 2.424 179.959 177.584 -0.083 0.000 1.181 104 A CA 1.078 53.070 52.037 -0.075 0.000 0.623 104 A CB -0.540 18.414 19.000 -0.077 0.000 0.818 104 A HN 0.185 nan 8.150 nan 0.000 0.443 105 L N -0.768 120.371 121.223 -0.140 0.000 2.141 105 L HA -0.174 4.172 4.340 0.009 0.000 0.209 105 L C 2.394 179.231 176.870 -0.055 0.000 1.094 105 L CA 1.423 56.199 54.840 -0.108 0.000 0.763 105 L CB -0.573 41.379 42.059 -0.178 0.000 0.908 105 L HN 0.489 nan 8.230 nan 0.000 0.437 106 E N 0.028 120.191 120.200 -0.062 0.000 2.338 106 E HA -0.222 4.134 4.350 0.009 0.000 0.197 106 E C 1.864 178.457 176.600 -0.012 0.000 1.007 106 E CA 0.688 57.069 56.400 -0.032 0.000 0.849 106 E CB 0.026 29.701 29.700 -0.041 0.000 0.774 106 E HN 0.601 nan 8.360 nan 0.000 0.506 107 Q N 0.203 119.993 119.800 -0.016 0.000 2.403 107 Q HA -0.052 4.294 4.340 0.009 0.000 0.203 107 Q C 1.195 177.200 176.000 0.008 0.000 0.932 107 Q CA 0.605 56.406 55.803 -0.003 0.000 0.945 107 Q CB 0.320 29.054 28.738 -0.008 0.000 1.045 107 Q HN 0.321 nan 8.270 nan 0.000 0.511 108 Q N -0.087 119.721 119.800 0.013 0.000 2.471 108 Q HA 0.378 4.724 4.340 0.009 0.000 0.259 108 Q C 0.119 176.149 176.000 0.050 0.000 0.850 108 Q CA 0.397 56.215 55.803 0.026 0.000 0.981 108 Q CB 1.183 29.934 28.738 0.021 0.000 1.180 108 Q HN 0.320 nan 8.270 nan 0.000 0.571 109 A N 1.629 124.484 122.820 0.058 0.000 2.340 109 A HA 0.393 4.719 4.320 0.009 0.000 0.331 109 A C -0.679 176.977 177.584 0.120 0.000 1.140 109 A CA -0.554 51.544 52.037 0.102 0.000 0.801 109 A CB 0.714 19.780 19.000 0.109 0.000 1.234 109 A HN 0.229 nan 8.150 nan 0.000 0.469 110 D N -0.933 119.585 120.400 0.196 0.000 2.398 110 D HA 0.074 4.720 4.640 0.009 0.000 0.210 110 D C -0.382 176.084 176.300 0.277 0.000 1.094 110 D CA 0.056 54.187 54.000 0.219 0.000 0.839 110 D CB 0.030 40.989 40.800 0.264 0.000 0.963 110 D HN 0.468 nan 8.370 nan 0.000 0.506 111 W N 1.059 122.387 121.300 0.046 0.000 2.802 111 W HA 0.498 5.163 4.660 0.009 0.000 0.331 111 W C -1.862 174.661 176.519 0.006 0.000 1.021 111 W CA -0.692 56.610 57.345 -0.071 0.000 1.259 111 W CB 1.503 30.784 29.460 -0.298 0.000 1.323 111 W HN -0.308 nan 8.180 nan 0.000 0.432 112 V N 7.260 127.098 119.914 -0.128 0.000 2.495 112 V HA 0.457 4.582 4.120 0.009 0.000 0.298 112 V C -0.592 175.407 176.094 -0.158 0.000 1.031 112 V CA -1.067 61.212 62.300 -0.034 0.000 0.871 112 V CB 1.570 33.375 31.823 -0.030 0.000 0.988 112 V HN 0.416 nan 8.190 nan 0.000 0.432 113 L N 6.394 127.657 121.223 0.066 0.000 2.296 113 L HA 0.693 5.039 4.340 0.009 0.000 0.286 113 L C -0.717 176.268 176.870 0.192 0.000 1.023 113 L CA -0.161 54.736 54.840 0.095 0.000 0.812 113 L CB 1.782 43.991 42.059 0.250 0.000 1.223 113 L HN 0.475 nan 8.230 nan 0.000 0.421 114 V N 5.173 125.223 119.914 0.227 0.000 2.459 114 V HA 0.464 4.590 4.120 0.009 0.000 0.295 114 V C -0.088 176.086 176.094 0.134 0.000 1.029 114 V CA -0.735 61.776 62.300 0.350 0.000 0.874 114 V CB 1.881 34.090 31.823 0.644 0.000 0.985 114 V HN 0.791 nan 8.190 nan 0.000 0.438 115 E N 2.442 122.669 120.200 0.044 0.000 2.183 115 E HA 0.633 4.989 4.350 0.009 0.000 0.271 115 E C 0.306 176.813 176.600 -0.155 0.000 0.919 115 E CA -0.393 55.893 56.400 -0.191 0.000 0.781 115 E CB 1.969 31.604 29.700 -0.109 0.000 1.140 115 E HN 0.814 nan 8.360 nan 0.000 0.402 116 G N 1.635 110.184 108.800 -0.418 0.000 2.494 116 G HA2 0.410 4.375 3.960 0.009 0.000 0.270 116 G HA3 0.410 4.375 3.960 0.009 0.000 0.270 116 G C -0.001 174.623 174.900 -0.460 0.000 1.423 116 G CA 0.152 44.837 45.100 -0.692 0.000 1.055 116 G HN 0.545 nan 8.290 nan 0.000 0.536 117 A N -1.319 121.206 122.820 -0.492 0.000 2.631 117 A HA 0.712 5.038 4.320 0.009 0.000 0.294 117 A C 0.726 178.250 177.584 -0.101 0.000 1.156 117 A CA 0.914 52.864 52.037 -0.144 0.000 0.963 117 A CB -0.365 18.660 19.000 0.042 0.000 1.202 117 A HN 2.099 nan 8.150 nan 0.000 0.523 118 G N -1.351 107.369 108.800 -0.134 0.000 2.441 118 G HA2 0.470 4.436 3.960 0.009 0.000 0.222 118 G HA3 0.470 4.436 3.960 0.009 0.000 0.222 118 G C 0.249 175.114 174.900 -0.058 0.000 1.254 118 G CA 0.146 45.209 45.100 -0.063 0.000 0.959 118 G HN 0.968 nan 8.290 nan 0.000 0.474 119 G N -1.370 107.426 108.800 -0.007 0.000 2.535 119 G HA2 0.384 4.350 3.960 0.009 0.000 0.282 119 G HA3 0.384 4.350 3.960 0.009 0.000 0.282 119 G C 1.007 175.955 174.900 0.080 0.000 1.350 119 G CA 0.487 45.612 45.100 0.042 0.000 1.039 119 G HN 0.790 nan 8.290 nan 0.000 0.509 120 W N -0.533 120.724 121.300 -0.071 0.000 2.317 120 W HA -0.099 4.566 4.660 0.008 0.000 0.318 120 W C 0.818 177.238 176.519 -0.165 0.000 1.227 120 W CA 0.825 58.076 57.345 -0.157 0.000 1.269 120 W CB -0.152 29.094 29.460 -0.357 0.000 1.155 120 W HN 0.222 nan 8.180 nan 0.000 0.484 121 F N 1.723 121.692 119.950 0.031 0.000 2.843 121 F HA 0.129 4.661 4.527 0.009 0.000 0.290 121 F C 0.637 176.383 175.800 -0.090 0.000 1.221 121 F CA 0.320 58.273 58.000 -0.080 0.000 1.413 121 F CB -0.895 38.130 39.000 0.041 0.000 1.019 121 F HN -0.440 nan 8.300 nan 0.000 0.512 122 T N 3.675 118.258 114.554 0.049 0.000 2.761 122 T HA 0.091 4.447 4.350 0.009 0.000 0.287 122 T C -2.314 172.374 174.700 -0.020 0.000 0.931 122 T CA -1.013 61.107 62.100 0.033 0.000 1.164 122 T CB 0.217 69.104 68.868 0.033 0.000 0.876 122 T HN -0.063 nan 8.240 nan 0.000 0.534 123 P HA 0.173 nan 4.420 nan 0.000 0.267 123 P C 0.294 177.519 177.300 -0.125 0.000 1.205 123 P CA -0.056 62.909 63.100 -0.226 0.000 0.765 123 P CB 0.612 31.962 31.700 -0.583 0.000 0.828 124 L N 1.110 122.224 121.223 -0.182 0.000 2.500 124 L HA 0.136 4.482 4.340 0.009 0.000 0.219 124 L C 1.221 178.088 176.870 -0.005 0.000 1.057 124 L CA 0.600 55.355 54.840 -0.143 0.000 0.854 124 L CB 0.019 41.855 42.059 -0.371 0.000 1.078 124 L HN 0.467 nan 8.230 nan 0.000 0.480 125 S N -2.842 112.881 115.700 0.040 0.000 2.840 125 S HA 0.292 4.767 4.470 0.009 0.000 0.307 125 S C -0.047 174.583 174.600 0.050 0.000 1.180 125 S CA -0.661 57.594 58.200 0.092 0.000 0.846 125 S CB 1.216 64.495 63.200 0.131 0.000 1.233 125 S HN -0.098 nan 8.310 nan 0.000 0.548 126 D N 1.203 121.641 120.400 0.063 0.000 2.312 126 D HA 0.085 4.731 4.640 0.009 0.000 0.211 126 D C 1.482 177.788 176.300 0.010 0.000 0.964 126 D CA 1.772 55.787 54.000 0.026 0.000 0.877 126 D CB -0.145 40.680 40.800 0.041 0.000 0.924 126 D HN 0.762 nan 8.370 nan 0.000 0.515 127 T N -3.076 111.509 114.554 0.052 0.000 3.043 127 T HA 0.203 4.558 4.350 0.009 0.000 0.272 127 T C -0.041 174.750 174.700 0.151 0.000 0.990 127 T CA -0.630 61.509 62.100 0.064 0.000 0.897 127 T CB -0.040 68.857 68.868 0.047 0.000 1.111 127 T HN -0.066 nan 8.240 nan 0.000 0.529 128 F N 3.004 122.920 119.950 -0.057 0.000 2.573 128 F HA 0.616 5.149 4.527 0.010 0.000 0.316 128 F C -0.507 175.250 175.800 -0.071 0.000 1.148 128 F CA -0.999 56.967 58.000 -0.057 0.000 0.940 128 F CB 1.807 40.769 39.000 -0.063 0.000 1.214 128 F HN 0.193 nan 8.300 nan 0.000 0.448 129 T N 1.922 116.254 114.554 -0.370 0.000 2.950 129 T HA 0.350 4.706 4.350 0.009 0.000 0.288 129 T C 0.775 175.093 174.700 -0.637 0.000 1.035 129 T CA -0.402 61.464 62.100 -0.390 0.000 1.028 129 T CB 1.149 69.956 68.868 -0.103 0.000 1.109 129 T HN 0.493 nan 8.240 nan 0.000 0.514 130 F N 1.412 121.039 119.950 -0.539 0.000 2.126 130 F HA 0.026 4.559 4.527 0.010 0.000 0.299 130 F C 2.780 178.238 175.800 -0.570 0.000 1.096 130 F CA 1.926 59.627 58.000 -0.499 0.000 1.255 130 F CB -0.928 37.861 39.000 -0.352 0.000 0.997 130 F HN 0.819 nan 8.300 nan 0.000 0.479 131 A N -0.110 122.379 122.820 -0.552 0.000 1.917 131 A HA -0.254 4.072 4.320 0.009 0.000 0.219 131 A C 2.046 179.444 177.584 -0.310 0.000 1.182 131 A CA 2.180 53.710 52.037 -0.845 0.000 0.633 131 A CB -0.973 17.489 19.000 -0.897 0.000 0.819 131 A HN 0.410 nan 8.150 nan 0.000 0.448 132 D N -1.678 118.633 120.400 -0.149 0.000 2.117 132 D HA -0.183 4.463 4.640 0.009 0.000 0.197 132 D C 1.595 177.955 176.300 0.100 0.000 0.987 132 D CA 1.389 55.414 54.000 0.043 0.000 0.829 132 D CB -0.433 40.492 40.800 0.210 0.000 0.961 132 D HN 0.784 nan 8.370 nan 0.000 0.460 133 W N 1.762 122.971 121.300 -0.151 0.000 2.379 133 W HA -0.178 4.488 4.660 0.009 0.000 0.307 133 W C 2.155 178.586 176.519 -0.146 0.000 1.200 133 W CA 1.068 58.362 57.345 -0.086 0.000 1.297 133 W CB -0.421 28.872 29.460 -0.279 0.000 1.140 133 W HN -0.252 nan 8.180 nan 0.000 0.507 134 V N 0.616 120.367 119.914 -0.271 0.000 2.287 134 V HA -0.379 3.746 4.120 0.009 0.000 0.248 134 V C 2.240 178.168 176.094 -0.276 0.000 1.053 134 V CA 2.622 64.661 62.300 -0.435 0.000 1.027 134 V CB -1.591 29.926 31.823 -0.510 0.000 0.646 134 V HN 0.224 nan 8.190 nan 0.000 0.447 135 T N -0.659 113.818 114.554 -0.128 0.000 2.720 135 T HA -0.313 4.042 4.350 0.009 0.000 0.268 135 T C 1.890 176.530 174.700 -0.099 0.000 1.037 135 T CA 1.952 64.027 62.100 -0.041 0.000 1.144 135 T CB -0.281 68.611 68.868 0.040 0.000 0.864 135 T HN 0.556 nan 8.240 nan 0.000 0.444 136 Q N 0.419 120.133 119.800 -0.143 0.000 2.050 136 Q HA -0.144 4.201 4.340 0.009 0.000 0.202 136 Q C 1.982 177.833 176.000 -0.248 0.000 0.980 136 Q CA 1.156 56.866 55.803 -0.154 0.000 0.840 136 Q CB 0.018 28.684 28.738 -0.119 0.000 0.898 136 Q HN 0.363 nan 8.270 nan 0.000 0.424 137 E N 0.240 120.171 120.200 -0.449 0.000 2.482 137 E HA -0.084 4.272 4.350 0.009 0.000 0.196 137 E C 0.073 176.504 176.600 -0.282 0.000 1.047 137 E CA 0.250 56.378 56.400 -0.454 0.000 0.869 137 E CB 0.262 29.478 29.700 -0.806 0.000 0.836 137 E HN 0.320 nan 8.360 nan 0.000 0.520 138 Q N -0.439 119.236 119.800 -0.209 0.000 2.475 138 Q HA -0.210 4.135 4.340 0.009 0.000 0.280 138 Q C -0.347 175.586 176.000 -0.112 0.000 1.234 138 Q CA 0.574 56.304 55.803 -0.121 0.000 0.873 138 Q CB -2.369 26.312 28.738 -0.095 0.000 1.256 138 Q HN 0.357 nan 8.270 nan 0.000 0.475 139 L N 1.462 122.607 121.223 -0.130 0.000 2.410 139 L HA 0.190 4.536 4.340 0.009 0.000 0.273 139 L C -1.558 175.327 176.870 0.025 0.000 1.152 139 L CA -1.641 53.155 54.840 -0.074 0.000 0.855 139 L CB 0.072 42.103 42.059 -0.047 0.000 1.129 139 L HN -0.114 nan 8.230 nan 0.000 0.463 140 P HA 0.049 nan 4.420 nan 0.000 0.266 140 P C -0.798 176.644 177.300 0.236 0.000 1.195 140 P CA -0.148 63.023 63.100 0.118 0.000 0.768 140 P CB 0.673 32.454 31.700 0.135 0.000 0.838 141 V N 4.666 124.711 119.914 0.218 0.000 2.483 141 V HA 0.410 4.535 4.120 0.009 0.000 0.295 141 V C 0.380 176.576 176.094 0.169 0.000 1.035 141 V CA -0.492 61.962 62.300 0.256 0.000 0.896 141 V CB 1.410 33.356 31.823 0.205 0.000 0.986 141 V HN 0.378 nan 8.190 nan 0.000 0.447 142 I N 4.985 125.642 120.570 0.145 0.000 2.389 142 I HA 0.365 4.541 4.170 0.009 0.000 0.288 142 I C -0.804 175.354 176.117 0.069 0.000 0.999 142 I CA -0.703 60.648 61.300 0.085 0.000 1.129 142 I CB 1.793 39.814 38.000 0.034 0.000 1.288 142 I HN 0.379 nan 8.210 nan 0.000 0.444 143 L N 8.430 129.712 121.223 0.099 0.000 2.292 143 L HA 0.480 4.826 4.340 0.009 0.000 0.284 143 L C -0.482 176.469 176.870 0.135 0.000 1.065 143 L CA -0.186 54.704 54.840 0.084 0.000 0.806 143 L CB 1.463 43.551 42.059 0.049 0.000 1.175 143 L HN 0.281 nan 8.230 nan 0.000 0.431 144 V N 6.009 125.975 119.914 0.087 0.000 2.398 144 V HA 0.551 4.677 4.120 0.009 0.000 0.286 144 V C -0.390 175.771 176.094 0.111 0.000 1.026 144 V CA -0.640 61.727 62.300 0.111 0.000 0.868 144 V CB 1.662 33.517 31.823 0.053 0.000 0.982 144 V HN 0.526 nan 8.190 nan 0.000 0.443 145 V N 3.481 123.503 119.914 0.180 0.000 2.531 145 V HA 0.674 4.800 4.120 0.009 0.000 0.301 145 V C 0.660 176.840 176.094 0.143 0.000 1.034 145 V CA -0.569 61.810 62.300 0.131 0.000 0.865 145 V CB 1.875 33.756 31.823 0.096 0.000 0.995 145 V HN 0.931 nan 8.190 nan 0.000 0.424 146 G N 2.528 111.383 108.800 0.093 0.000 2.390 146 G HA2 0.436 4.402 3.960 0.009 0.000 0.270 146 G HA3 0.436 4.402 3.960 0.009 0.000 0.270 146 G C -0.236 174.719 174.900 0.091 0.000 1.211 146 G CA -0.331 44.827 45.100 0.096 0.000 0.842 146 G HN 0.624 nan 8.290 nan 0.000 0.519 147 V N 3.186 123.179 119.914 0.131 0.000 2.287 147 V HA 0.248 4.374 4.120 0.009 0.000 0.246 147 V C 0.388 176.550 176.094 0.113 0.000 1.165 147 V CA 0.362 62.744 62.300 0.135 0.000 1.088 147 V CB -1.139 30.808 31.823 0.207 0.000 1.242 147 V HN 0.681 nan 8.190 nan 0.000 0.497 148 K N 2.150 122.529 120.400 -0.036 0.000 2.556 148 K HA 0.378 4.704 4.320 0.009 0.000 0.274 148 K C 0.255 176.593 176.600 -0.437 0.000 0.966 148 K CA -0.999 55.215 56.287 -0.122 0.000 0.865 148 K CB 2.322 34.795 32.500 -0.046 0.000 1.444 148 K HN 0.180 nan 8.250 nan 0.000 0.433 149 L N 1.821 122.706 121.223 -0.563 0.000 1.990 149 L HA -0.092 4.254 4.340 0.009 0.000 0.213 149 L C 1.765 178.418 176.870 -0.362 0.000 1.072 149 L CA 2.645 57.099 54.840 -0.643 0.000 0.755 149 L CB -0.857 41.017 42.059 -0.308 0.000 0.889 149 L HN 0.970 nan 8.230 nan 0.000 0.432 150 G N -1.850 106.818 108.800 -0.220 0.000 2.470 150 G HA2 -0.248 3.718 3.960 0.009 0.000 0.220 150 G HA3 -0.248 3.718 3.960 0.009 0.000 0.220 150 G C 1.484 176.216 174.900 -0.280 0.000 1.121 150 G CA 0.910 45.878 45.100 -0.220 0.000 0.766 150 G HN 0.551 nan 8.290 nan 0.000 0.553 151 C N 0.231 119.434 119.300 -0.162 0.000 2.500 151 C HA 0.257 4.723 4.460 0.009 0.000 0.273 151 C C 2.696 177.585 174.990 -0.168 0.000 1.428 151 C CA -0.339 58.631 59.018 -0.081 0.000 1.766 151 C CB -0.951 26.772 27.740 -0.028 0.000 1.817 151 C HN 0.490 nan 8.230 nan 0.000 0.543 152 I N 1.726 122.151 120.570 -0.241 0.000 2.142 152 I HA -0.210 3.966 4.170 0.009 0.000 0.240 152 I C 2.501 178.495 176.117 -0.205 0.000 1.078 152 I CA 1.873 63.039 61.300 -0.224 0.000 1.343 152 I CB -0.521 37.347 38.000 -0.221 0.000 1.046 152 I HN 0.380 nan 8.210 nan 0.000 0.405 153 N N 0.577 119.128 118.700 -0.248 0.000 2.084 153 N HA -0.215 4.531 4.740 0.009 0.000 0.190 153 N C 1.908 177.304 175.510 -0.191 0.000 1.030 153 N CA 1.771 54.678 53.050 -0.238 0.000 0.849 153 N CB -0.258 38.048 38.487 -0.301 0.000 1.012 153 N HN 0.391 nan 8.380 nan 0.000 0.423 154 H N -0.895 118.123 119.070 -0.086 0.000 2.387 154 H HA 0.010 4.571 4.556 0.008 0.000 0.299 154 H C 1.919 177.186 175.328 -0.102 0.000 1.099 154 H CA 1.199 57.204 56.048 -0.072 0.000 1.315 154 H CB -0.040 29.688 29.762 -0.057 0.000 1.380 154 H HN 0.403 nan 8.280 nan 0.000 0.513 155 A N 0.819 123.617 122.820 -0.037 0.000 1.898 155 A HA -0.158 4.167 4.320 0.009 0.000 0.216 155 A C 2.287 179.773 177.584 -0.164 0.000 1.181 155 A CA 1.261 53.215 52.037 -0.139 0.000 0.620 155 A CB -0.297 18.547 19.000 -0.259 0.000 0.819 155 A HN 0.240 nan 8.150 nan 0.000 0.442 156 M N -0.482 119.028 119.600 -0.151 0.000 2.132 156 M HA -0.030 4.456 4.480 0.009 0.000 0.263 156 M C 2.170 178.405 176.300 -0.109 0.000 1.065 156 M CA 1.231 56.445 55.300 -0.142 0.000 1.122 156 M CB -1.121 31.403 32.600 -0.126 0.000 1.365 156 M HN 0.427 nan 8.290 nan 0.000 0.411 157 L N -0.717 120.469 121.223 -0.061 0.000 1.989 157 L HA -0.261 4.084 4.340 0.009 0.000 0.211 157 L C 2.362 179.191 176.870 -0.067 0.000 1.071 157 L CA 1.673 56.500 54.840 -0.021 0.000 0.749 157 L CB -1.142 40.949 42.059 0.053 0.000 0.890 157 L HN 0.295 nan 8.230 nan 0.000 0.431 158 T N -0.218 114.278 114.554 -0.097 0.000 2.708 158 T HA -0.167 4.188 4.350 0.009 0.000 0.266 158 T C 1.998 176.512 174.700 -0.309 0.000 1.037 158 T CA 1.255 63.232 62.100 -0.205 0.000 1.146 158 T CB -0.352 68.421 68.868 -0.158 0.000 0.865 158 T HN 0.445 nan 8.240 nan 0.000 0.435 159 A N 1.314 123.988 122.820 -0.245 0.000 1.908 159 A HA -0.199 4.127 4.320 0.009 0.000 0.218 159 A C 2.339 179.761 177.584 -0.270 0.000 1.181 159 A CA 1.565 53.450 52.037 -0.254 0.000 0.627 159 A CB -0.667 18.202 19.000 -0.217 0.000 0.818 159 A HN 0.476 nan 8.150 nan 0.000 0.445 160 Q N -0.734 118.923 119.800 -0.238 0.000 2.079 160 Q HA -0.093 4.252 4.340 0.009 0.000 0.200 160 Q C 2.228 178.035 176.000 -0.321 0.000 0.974 160 Q CA 1.608 57.234 55.803 -0.294 0.000 0.840 160 Q CB -0.202 28.429 28.738 -0.178 0.000 0.898 160 Q HN 0.501 nan 8.270 nan 0.000 0.430 161 V N 1.057 120.863 119.914 -0.181 0.000 2.358 161 V HA -0.259 3.866 4.120 0.009 0.000 0.246 161 V C 2.184 178.137 176.094 -0.235 0.000 1.047 161 V CA 1.387 63.636 62.300 -0.084 0.000 1.035 161 V CB -0.373 31.410 31.823 -0.067 0.000 0.658 161 V HN 0.328 nan 8.190 nan 0.000 0.452 162 I N -0.497 119.774 120.570 -0.498 0.000 2.179 162 I HA -0.290 3.886 4.170 0.009 0.000 0.242 162 I C 2.694 178.679 176.117 -0.219 0.000 1.088 162 I CA 1.568 62.553 61.300 -0.525 0.000 1.357 162 I CB -0.439 37.173 38.000 -0.647 0.000 1.051 162 I HN 0.368 nan 8.210 nan 0.000 0.409 163 Q N -0.186 119.481 119.800 -0.221 0.000 2.084 163 Q HA -0.224 4.121 4.340 0.009 0.000 0.202 163 Q C 2.245 178.215 176.000 -0.051 0.000 0.978 163 Q CA 1.278 56.988 55.803 -0.155 0.000 0.844 163 Q CB -0.300 28.303 28.738 -0.225 0.000 0.898 163 Q HN 0.591 nan 8.270 nan 0.000 0.426 164 H N 0.240 119.291 119.070 -0.032 0.000 2.422 164 H HA -0.035 4.526 4.556 0.009 0.000 0.298 164 H C 1.736 177.087 175.328 0.038 0.000 1.098 164 H CA 1.267 57.321 56.048 0.010 0.000 1.315 164 H CB -0.174 29.605 29.762 0.029 0.000 1.382 164 H HN 0.288 nan 8.280 nan 0.000 0.523 165 A N -0.032 122.889 122.820 0.168 0.000 2.235 165 A HA 0.231 4.556 4.320 0.009 0.000 0.208 165 A C 1.956 179.603 177.584 0.104 0.000 1.172 165 A CA 0.958 53.089 52.037 0.157 0.000 0.786 165 A CB -0.559 18.570 19.000 0.215 0.000 0.804 165 A HN 0.505 nan 8.150 nan 0.000 0.479 166 G N -1.268 107.578 108.800 0.077 0.000 2.160 166 G HA2 -0.232 3.734 3.960 0.009 0.000 0.251 166 G HA3 -0.232 3.734 3.960 0.009 0.000 0.251 166 G C 0.061 174.981 174.900 0.033 0.000 1.008 166 G CA 0.553 45.682 45.100 0.049 0.000 0.724 166 G HN 0.459 nan 8.290 nan 0.000 0.514 167 L N -0.060 121.180 121.223 0.028 0.000 2.416 167 L HA 0.575 4.921 4.340 0.009 0.000 0.262 167 L C 0.894 177.766 176.870 0.003 0.000 1.093 167 L CA -0.736 54.119 54.840 0.025 0.000 0.801 167 L CB 1.332 43.423 42.059 0.053 0.000 1.191 167 L HN 0.093 nan 8.230 nan 0.000 0.459 168 T N 2.394 116.959 114.554 0.018 0.000 2.771 168 T HA 0.279 4.635 4.350 0.009 0.000 0.291 168 T C -0.291 174.426 174.700 0.029 0.000 0.954 168 T CA -0.315 61.798 62.100 0.022 0.000 1.045 168 T CB 0.897 69.788 68.868 0.038 0.000 0.917 168 T HN 0.148 nan 8.240 nan 0.000 0.484 169 L N 4.367 125.595 121.223 0.007 0.000 2.334 169 L HA 0.473 4.819 4.340 0.009 0.000 0.286 169 L C 1.244 178.150 176.870 0.059 0.000 1.108 169 L CA -0.131 54.718 54.840 0.014 0.000 0.875 169 L CB -0.261 41.779 42.059 -0.032 0.000 1.246 169 L HN 0.812 nan 8.230 nan 0.000 0.439 170 A N 3.505 126.382 122.820 0.095 0.000 2.015 170 A HA 0.487 4.813 4.320 0.009 0.000 0.219 170 A C 1.069 178.702 177.584 0.082 0.000 1.163 170 A CA 1.107 53.208 52.037 0.106 0.000 0.646 170 A CB -0.524 18.575 19.000 0.166 0.000 0.806 170 A HN 0.896 nan 8.150 nan 0.000 0.448 171 G N -2.937 105.924 108.800 0.102 0.000 2.320 171 G HA2 0.408 4.374 3.960 0.009 0.000 0.297 171 G HA3 0.408 4.374 3.960 0.009 0.000 0.297 171 G C -1.179 173.855 174.900 0.223 0.000 1.344 171 G CA -0.289 44.889 45.100 0.130 0.000 0.851 171 G HN 0.940 nan 8.290 nan 0.000 0.567 172 W N -0.477 120.812 121.300 -0.020 0.000 3.031 172 W HA 0.778 5.442 4.660 0.008 0.000 0.337 172 W C -1.757 174.756 176.519 -0.010 0.000 1.187 172 W CA -1.471 55.863 57.345 -0.019 0.000 1.166 172 W CB 1.182 30.629 29.460 -0.022 0.000 1.437 172 W HN 0.636 nan 8.180 nan 0.000 0.551 173 V N 2.354 122.363 119.914 0.158 0.000 2.487 173 V HA 0.628 4.754 4.120 0.009 0.000 0.298 173 V C 0.211 176.372 176.094 0.111 0.000 1.028 173 V CA -0.825 61.458 62.300 -0.030 0.000 0.860 173 V CB 0.966 32.797 31.823 0.014 0.000 0.991 173 V HN 0.744 nan 8.190 nan 0.000 0.427 174 A N 4.493 127.275 122.820 -0.063 0.000 2.328 174 A HA 0.599 4.925 4.320 0.009 0.000 0.284 174 A C -0.025 177.612 177.584 0.088 0.000 1.160 174 A CA -0.430 51.688 52.037 0.136 0.000 0.818 174 A CB 0.176 19.206 19.000 0.049 0.000 1.087 174 A HN 0.800 nan 8.150 nan 0.000 0.504 175 N N 1.988 120.764 118.700 0.126 0.000 2.372 175 N HA 0.205 4.951 4.740 0.009 0.000 0.285 175 N C -1.629 173.956 175.510 0.125 0.000 1.008 175 N CA -0.461 52.643 53.050 0.090 0.000 0.880 175 N CB 1.687 40.222 38.487 0.081 0.000 1.239 175 N HN 0.551 nan 8.380 nan 0.000 0.484 176 D N 2.150 122.625 120.400 0.126 0.000 2.422 176 D HA 0.059 4.705 4.640 0.009 0.000 0.227 176 D C 1.602 178.038 176.300 0.226 0.000 1.190 176 D CA -0.159 53.947 54.000 0.178 0.000 0.905 176 D CB 1.167 42.063 40.800 0.160 0.000 1.034 176 D HN 0.314 nan 8.370 nan 0.000 0.507 177 V N 0.530 120.556 119.914 0.187 0.000 3.406 177 V HA 0.091 4.216 4.120 0.009 0.000 0.263 177 V C 0.875 177.076 176.094 0.178 0.000 1.172 177 V CA 0.452 62.875 62.300 0.205 0.000 1.140 177 V CB -0.568 31.331 31.823 0.127 0.000 0.784 177 V HN 0.439 nan 8.190 nan 0.000 0.467 178 T N -2.984 111.576 114.554 0.010 0.000 2.930 178 T HA 0.684 5.039 4.350 0.009 0.000 0.290 178 T C -3.116 171.147 174.700 -0.729 0.000 1.052 178 T CA -2.295 59.632 62.100 -0.288 0.000 1.017 178 T CB 1.712 70.491 68.868 -0.149 0.000 1.137 178 T HN 0.076 nan 8.240 nan 0.000 0.511 179 P HA 0.204 nan 4.420 nan 0.000 0.269 179 P C -2.464 174.577 177.300 -0.432 0.000 1.205 179 P CA -0.715 61.771 63.100 -1.024 0.000 0.780 179 P CB -0.950 30.193 31.700 -0.928 0.000 0.858 180 P HA 0.091 nan 4.420 nan 0.000 0.260 180 P C 0.248 177.460 177.300 -0.147 0.000 1.172 180 P CA 0.969 63.942 63.100 -0.212 0.000 0.760 180 P CB 0.162 31.759 31.700 -0.172 0.000 0.773 181 G N 1.925 110.679 108.800 -0.078 0.000 2.685 181 G HA2 0.264 4.229 3.960 0.009 0.000 0.298 181 G HA3 0.264 4.229 3.960 0.009 0.000 0.298 181 G C 0.503 175.385 174.900 -0.030 0.000 1.277 181 G CA -0.615 44.460 45.100 -0.042 0.000 0.986 181 G HN 0.362 nan 8.290 nan 0.000 0.487 182 K N -0.699 119.672 120.400 -0.049 0.000 2.063 182 K HA -0.065 4.261 4.320 0.009 0.000 0.208 182 K C 1.141 177.661 176.600 -0.133 0.000 1.048 182 K CA 0.903 57.147 56.287 -0.072 0.000 0.928 182 K CB 0.042 32.503 32.500 -0.066 0.000 0.713 182 K HN 0.209 nan 8.250 nan 0.000 0.442 183 R N -0.146 120.199 120.500 -0.258 0.000 2.609 183 R HA 0.035 4.380 4.340 0.009 0.000 0.326 183 R C 1.241 177.184 176.300 -0.596 0.000 1.090 183 R CA -0.044 55.739 56.100 -0.528 0.000 1.072 183 R CB -0.277 29.467 30.300 -0.926 0.000 1.330 183 R HN 0.411 nan 8.270 nan 0.000 0.572 184 H N 0.986 119.894 119.070 -0.270 0.000 2.319 184 H HA -0.127 4.435 4.556 0.009 0.000 0.299 184 H C 1.417 176.718 175.328 -0.045 0.000 1.092 184 H CA 2.199 58.197 56.048 -0.084 0.000 1.302 184 H CB 0.527 30.273 29.762 -0.026 0.000 1.373 184 H HN 0.226 nan 8.280 nan 0.000 0.497 185 A N 0.843 123.615 122.820 -0.080 0.000 1.902 185 A HA -0.179 4.146 4.320 0.009 0.000 0.217 185 A C 2.335 179.867 177.584 -0.086 0.000 1.181 185 A CA 1.833 53.828 52.037 -0.070 0.000 0.623 185 A CB -0.409 18.587 19.000 -0.007 0.000 0.818 185 A HN 0.528 nan 8.150 nan 0.000 0.443 186 E N -0.987 119.135 120.200 -0.130 0.000 2.106 186 E HA -0.147 4.208 4.350 0.009 0.000 0.192 186 E C 1.753 178.369 176.600 0.027 0.000 0.984 186 E CA 1.299 57.650 56.400 -0.082 0.000 0.806 186 E CB -0.366 29.249 29.700 -0.143 0.000 0.750 186 E HN 0.727 nan 8.360 nan 0.000 0.458 187 Y N -0.175 120.085 120.300 -0.068 0.000 2.200 187 Y HA -0.102 4.453 4.550 0.008 0.000 0.290 187 Y C 2.110 177.971 175.900 -0.066 0.000 1.137 187 Y CA 0.675 58.731 58.100 -0.073 0.000 1.163 187 Y CB -0.499 37.912 38.460 -0.081 0.000 0.988 187 Y HN 0.086 nan 8.280 nan 0.000 0.518 188 M N -0.611 119.020 119.600 0.051 0.000 2.117 188 M HA -0.176 4.310 4.480 0.009 0.000 0.262 188 M C 2.025 178.393 176.300 0.113 0.000 1.065 188 M CA 1.676 57.017 55.300 0.069 0.000 1.114 188 M CB -1.547 31.027 32.600 -0.043 0.000 1.361 188 M HN 0.195 nan 8.290 nan 0.000 0.408 189 T N 0.413 115.006 114.554 0.065 0.000 2.684 189 T HA -0.134 4.221 4.350 0.009 0.000 0.267 189 T C 1.819 176.557 174.700 0.062 0.000 1.036 189 T CA 2.108 64.246 62.100 0.064 0.000 1.148 189 T CB -0.444 68.445 68.868 0.035 0.000 0.863 189 T HN 0.401 nan 8.240 nan 0.000 0.436 190 T N 2.423 117.010 114.554 0.056 0.000 2.684 190 T HA 0.008 4.364 4.350 0.009 0.000 0.267 190 T C 2.010 176.697 174.700 -0.022 0.000 1.036 190 T CA 0.969 63.083 62.100 0.023 0.000 1.148 190 T CB -0.504 68.388 68.868 0.040 0.000 0.863 190 T HN 0.235 nan 8.240 nan 0.000 0.436 191 L N 0.620 121.824 121.223 -0.031 0.000 2.046 191 L HA -0.113 4.232 4.340 0.009 0.000 0.208 191 L C 2.948 179.747 176.870 -0.118 0.000 1.077 191 L CA 1.246 55.971 54.840 -0.191 0.000 0.747 191 L CB -1.079 40.832 42.059 -0.246 0.000 0.896 191 L HN 0.276 nan 8.230 nan 0.000 0.432 192 T N -0.925 113.745 114.554 0.194 0.000 2.788 192 T HA -0.241 4.114 4.350 0.009 0.000 0.268 192 T C 1.993 176.770 174.700 0.128 0.000 1.044 192 T CA 1.391 63.679 62.100 0.314 0.000 1.139 192 T CB -0.216 68.822 68.868 0.282 0.000 0.867 192 T HN 0.265 nan 8.240 nan 0.000 0.454 193 R N 0.409 120.941 120.500 0.053 0.000 2.075 193 R HA 0.082 4.428 4.340 0.009 0.000 0.232 193 R C 2.297 178.583 176.300 -0.023 0.000 1.126 193 R CA 1.307 57.418 56.100 0.018 0.000 0.963 193 R CB -0.170 30.135 30.300 0.009 0.000 0.858 193 R HN 0.360 nan 8.270 nan 0.000 0.435 194 M N 0.035 119.592 119.600 -0.072 0.000 2.476 194 M HA 0.121 4.607 4.480 0.009 0.000 0.262 194 M C 0.186 176.391 176.300 -0.160 0.000 1.111 194 M CA 0.501 55.733 55.300 -0.112 0.000 1.127 194 M CB 0.537 33.059 32.600 -0.131 0.000 1.376 194 M HN 0.022 nan 8.290 nan 0.000 0.465 195 I N 3.109 123.541 120.570 -0.230 0.000 2.337 195 I HA 0.132 4.308 4.170 0.009 0.000 0.291 195 I C -1.690 174.363 176.117 -0.108 0.000 1.046 195 I CA -1.720 59.409 61.300 -0.285 0.000 1.324 195 I CB 0.756 38.340 38.000 -0.693 0.000 1.409 195 I HN -0.091 nan 8.210 nan 0.000 0.494 196 P HA 0.265 nan 4.420 nan 0.000 0.225 196 P C -0.663 176.652 177.300 0.024 0.000 1.768 196 P CA 0.143 63.230 63.100 -0.021 0.000 0.943 196 P CB 0.112 31.784 31.700 -0.048 0.000 1.936 197 A N 1.868 124.746 122.820 0.098 0.000 2.608 197 A HA 0.673 4.999 4.320 0.009 0.000 0.292 197 A C -3.047 174.678 177.584 0.235 0.000 1.066 197 A CA -1.511 50.613 52.037 0.145 0.000 0.676 197 A CB 0.944 20.032 19.000 0.148 0.000 1.277 197 A HN 0.005 nan 8.150 nan 0.000 0.413 198 P HA 0.294 nan 4.420 nan 0.000 0.268 198 P C -0.438 176.842 177.300 -0.033 0.000 1.204 198 P CA -0.092 63.056 63.100 0.080 0.000 0.768 198 P CB 0.551 32.267 31.700 0.026 0.000 0.842 199 L N 4.399 125.480 121.223 -0.236 0.000 2.433 199 L HA 0.047 4.393 4.340 0.009 0.000 0.275 199 L C 0.934 177.541 176.870 -0.438 0.000 1.128 199 L CA 0.393 54.747 54.840 -0.811 0.000 0.875 199 L CB -0.409 41.174 42.059 -0.793 0.000 1.171 199 L HN 0.314 nan 8.230 nan 0.000 0.463 200 L N 5.134 126.124 121.223 -0.389 0.000 2.341 200 L HA 0.410 4.756 4.340 0.009 0.000 0.214 200 L C 1.104 177.869 176.870 -0.176 0.000 1.115 200 L CA 0.448 55.165 54.840 -0.204 0.000 0.820 200 L CB -0.745 41.232 42.059 -0.137 0.000 0.944 200 L HN 0.894 nan 8.230 nan 0.000 0.452 201 G N -0.050 108.609 108.800 -0.236 0.000 2.336 201 G HA2 0.166 4.132 3.960 0.009 0.000 0.300 201 G HA3 0.166 4.132 3.960 0.009 0.000 0.300 201 G C -1.949 172.859 174.900 -0.154 0.000 1.375 201 G CA -0.685 44.338 45.100 -0.130 0.000 0.885 201 G HN -0.071 nan 8.290 nan 0.000 0.599 202 E N -0.301 119.857 120.200 -0.070 0.000 2.246 202 E HA 0.593 4.949 4.350 0.009 0.000 0.266 202 E C -0.785 175.741 176.600 -0.124 0.000 0.880 202 E CA -0.815 55.540 56.400 -0.075 0.000 0.762 202 E CB 1.514 31.190 29.700 -0.039 0.000 1.180 202 E HN 0.445 nan 8.360 nan 0.000 0.416 203 I N 6.914 127.398 120.570 -0.143 0.000 2.315 203 I HA 0.309 4.485 4.170 0.009 0.000 0.291 203 I C -1.930 174.023 176.117 -0.274 0.000 1.006 203 I CA -2.165 58.949 61.300 -0.309 0.000 1.265 203 I CB 1.210 39.134 38.000 -0.127 0.000 1.387 203 I HN 0.388 nan 8.210 nan 0.000 0.475 204 P HA -0.104 nan 4.420 nan 0.000 0.272 204 P C -0.927 176.329 177.300 -0.074 0.000 1.240 204 P CA -0.374 62.596 63.100 -0.218 0.000 0.791 204 P CB 0.578 32.106 31.700 -0.287 0.000 0.978 205 W N 3.405 124.632 121.300 -0.121 0.000 2.303 205 W HA 0.400 5.062 4.660 0.004 0.000 0.318 205 W C -1.363 175.119 176.519 -0.062 0.000 1.362 205 W CA 0.325 57.626 57.345 -0.073 0.000 1.234 205 W CB -0.266 29.159 29.460 -0.058 0.000 1.248 205 W HN 0.179 nan 8.180 nan 0.000 0.546 206 L N 6.182 126.956 121.223 -0.748 0.000 2.393 206 L HA 0.510 4.855 4.340 0.009 0.000 0.260 206 L C 1.131 177.465 176.870 -0.894 0.000 1.002 206 L CA -0.796 53.595 54.840 -0.749 0.000 0.818 206 L CB 1.561 43.418 42.059 -0.336 0.000 1.369 206 L HN 0.536 nan 8.230 nan 0.000 0.412 207 A N 0.658 123.037 122.820 -0.735 0.000 2.076 207 A HA -0.058 4.268 4.320 0.009 0.000 0.220 207 A C 0.734 178.194 177.584 -0.207 0.000 1.160 207 A CA 1.639 53.430 52.037 -0.411 0.000 0.653 207 A CB -0.463 18.389 19.000 -0.246 0.000 0.801 207 A HN 0.937 nan 8.150 nan 0.000 0.455 214 A N 1.871 124.700 122.820 0.016 0.000 2.457 214 A HA 0.507 4.833 4.320 0.009 0.000 0.298 214 A C 0.968 178.564 177.584 0.020 0.000 1.288 214 A CA 1.029 53.065 52.037 -0.001 0.000 0.956 214 A CB -0.792 18.192 19.000 -0.027 0.000 1.135 214 A HN 1.147 nan 8.150 nan 0.000 0.535 215 T N -0.948 113.634 114.554 0.046 0.000 3.040 215 T HA 0.204 4.560 4.350 0.009 0.000 0.266 215 T C 1.616 176.346 174.700 0.050 0.000 1.005 215 T CA 0.700 62.894 62.100 0.156 0.000 0.906 215 T CB 0.325 69.319 68.868 0.210 0.000 1.082 215 T HN 0.626 nan 8.240 nan 0.000 0.531 216 G N 3.354 112.128 108.800 -0.043 0.000 2.469 216 G HA2 -0.287 3.679 3.960 0.009 0.000 0.220 216 G HA3 -0.287 3.679 3.960 0.009 0.000 0.220 216 G C 1.497 176.316 174.900 -0.136 0.000 1.136 216 G CA 1.121 46.176 45.100 -0.075 0.000 0.759 216 G HN 0.752 nan 8.290 nan 0.000 0.562 217 K N -0.622 119.622 120.400 -0.260 0.000 2.281 217 K HA -0.115 4.211 4.320 0.009 0.000 0.203 217 K C 1.771 178.135 176.600 -0.394 0.000 1.046 217 K CA 1.357 57.428 56.287 -0.360 0.000 0.938 217 K CB -0.455 31.741 32.500 -0.506 0.000 0.737 217 K HN 0.395 nan 8.250 nan 0.000 0.458 218 Y N 1.091 121.367 120.300 -0.040 0.000 2.546 218 Y HA 0.178 4.735 4.550 0.010 0.000 0.287 218 Y C 0.525 176.390 175.900 -0.057 0.000 1.158 218 Y CA -0.398 57.677 58.100 -0.042 0.000 1.307 218 Y CB 0.288 38.727 38.460 -0.034 0.000 1.036 218 Y HN -0.010 nan 8.280 nan 0.000 0.532 219 I N 1.186 121.771 120.570 0.025 0.000 2.321 219 I HA 0.110 4.285 4.170 0.009 0.000 0.291 219 I C -0.174 175.918 176.117 -0.042 0.000 0.998 219 I CA -0.757 60.535 61.300 -0.013 0.000 1.227 219 I CB 1.020 39.007 38.000 -0.022 0.000 1.368 219 I HN 0.056 nan 8.210 nan 0.000 0.466 220 N N 6.121 124.795 118.700 -0.044 0.000 2.558 220 N HA 0.095 4.841 4.740 0.009 0.000 0.233 220 N C 0.600 176.089 175.510 -0.034 0.000 1.038 220 N CA -0.300 52.726 53.050 -0.040 0.000 0.934 220 N CB 0.727 39.191 38.487 -0.038 0.000 1.175 220 N HN 0.460 nan 8.380 nan 0.000 0.512 221 L N 3.723 124.928 121.223 -0.030 0.000 2.275 221 L HA 0.118 4.463 4.340 0.009 0.000 0.215 221 L C 1.990 178.880 176.870 0.033 0.000 1.119 221 L CA 1.108 55.942 54.840 -0.010 0.000 0.790 221 L CB -0.572 41.471 42.059 -0.027 0.000 0.919 221 L HN 0.667 nan 8.230 nan 0.000 0.443 222 A N -1.167 121.669 122.820 0.027 0.000 2.178 222 A HA -0.107 4.218 4.320 0.009 0.000 0.218 222 A C 2.073 179.679 177.584 0.037 0.000 1.157 222 A CA 1.208 53.270 52.037 0.041 0.000 0.689 222 A CB -0.648 18.367 19.000 0.024 0.000 0.787 222 A HN 0.470 nan 8.150 nan 0.000 0.465 223 L N -0.936 120.298 121.223 0.017 0.000 2.509 223 L HA 0.176 4.522 4.340 0.009 0.000 0.222 223 L C 0.858 177.745 176.870 0.028 0.000 1.123 223 L CA -0.173 54.675 54.840 0.014 0.000 0.856 223 L CB -0.229 41.821 42.059 -0.015 0.000 0.985 223 L HN 0.299 nan 8.230 nan 0.000 0.456 224 L N 0.000 121.244 121.223 0.035 0.000 2.949 224 L HA 0.000 4.346 4.340 0.009 0.000 0.249 224 L CA 0.000 54.868 54.840 0.047 0.000 0.813 224 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502