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 3o93_1_D DATA FIRST_RESID 2 DATA SEQUENCE TKALISIDYT EDFVADSGKL TAGAPAQAIS DAISKVTRLA FERGDYIFFT DATA SEQUENCE IDAHEXXDCF HPESKLFPPH NLIGTSGRNL YGDLGIFYQE HGSDSRVFWM DATA SEQUENCE DKRHYSAFSG TDLDIRLRER RVSTVILTGV LTDIXVLHTA IDAYNLGYDI DATA SEQUENCE EIVKPAVASI WPENHQFALG HFKNTLGAKL VDENLNELF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.764 174.700 0.107 0.000 1.109 2 T CA 0.000 62.123 62.100 0.039 0.000 1.349 2 T CB 0.000 68.893 68.868 0.041 0.000 0.612 3 K N 1.095 121.549 120.400 0.089 0.000 2.312 3 K HA 0.944 5.261 4.320 -0.006 0.000 0.236 3 K C -0.693 176.032 176.600 0.209 0.000 1.079 3 K CA -1.295 55.072 56.287 0.133 0.000 0.900 3 K CB 1.870 34.414 32.500 0.072 0.000 1.297 3 K HN 0.653 nan 8.250 nan 0.000 0.498 4 A N 1.315 124.251 122.820 0.194 0.000 2.343 4 A HA 0.493 4.809 4.320 -0.006 0.000 0.308 4 A C -1.404 176.259 177.584 0.132 0.000 1.092 4 A CA -0.639 51.554 52.037 0.261 0.000 0.751 4 A CB 0.617 19.788 19.000 0.285 0.000 1.203 4 A HN 0.641 nan 8.150 nan 0.000 0.452 5 L N 4.096 125.397 121.223 0.129 0.000 2.275 5 L HA 0.553 4.889 4.340 -0.006 0.000 0.288 5 L C -1.023 175.848 176.870 0.001 0.000 1.046 5 L CA -0.661 54.188 54.840 0.015 0.000 0.805 5 L CB 0.617 42.651 42.059 -0.042 0.000 1.193 5 L HN 0.538 nan 8.230 nan 0.000 0.426 6 I N 4.088 124.612 120.570 -0.076 0.000 2.339 6 I HA 0.239 4.405 4.170 -0.006 0.000 0.290 6 I C 0.161 176.173 176.117 -0.174 0.000 0.994 6 I CA -0.153 61.075 61.300 -0.120 0.000 1.191 6 I CB 1.125 39.019 38.000 -0.177 0.000 1.343 6 I HN 0.515 nan 8.210 nan 0.000 0.458 7 S N 7.674 123.230 115.700 -0.241 0.000 2.423 7 S HA 0.600 5.067 4.470 -0.006 0.000 0.317 7 S C -0.354 174.180 174.600 -0.109 0.000 1.065 7 S CA -0.518 57.550 58.200 -0.220 0.000 1.111 7 S CB -0.016 62.929 63.200 -0.425 0.000 0.968 7 S HN 0.401 nan 8.310 nan 0.000 0.474 8 I N 4.497 125.015 120.570 -0.087 0.000 2.306 8 I HA 0.290 4.457 4.170 -0.006 0.000 0.288 8 I C 0.000 176.048 176.117 -0.116 0.000 1.036 8 I CA -0.382 60.855 61.300 -0.105 0.000 1.221 8 I CB 0.937 38.873 38.000 -0.106 0.000 1.385 8 I HN 0.582 nan 8.210 nan 0.000 0.472 9 D N 3.622 123.929 120.400 -0.154 0.000 2.911 9 D HA -0.291 4.346 4.640 -0.006 0.000 0.227 9 D C -0.055 176.153 176.300 -0.153 0.000 1.164 9 D CA 1.087 54.922 54.000 -0.275 0.000 0.782 9 D CB -1.111 39.248 40.800 -0.736 0.000 1.094 9 D HN 0.519 nan 8.370 nan 0.000 0.425 10 Y N 1.346 121.603 120.300 -0.072 0.000 2.724 10 Y HA 0.226 4.772 4.550 -0.006 0.000 0.354 10 Y C 0.946 176.932 175.900 0.144 0.000 1.270 10 Y CA 0.340 58.459 58.100 0.030 0.000 1.902 10 Y CB -0.283 38.218 38.460 0.068 0.000 1.981 10 Y HN 0.000 nan 8.280 nan 0.000 0.428 11 T N -2.108 112.478 114.554 0.053 0.000 2.940 11 T HA 0.268 4.614 4.350 -0.006 0.000 0.288 11 T C 1.045 175.803 174.700 0.097 0.000 1.045 11 T CA -0.883 61.303 62.100 0.143 0.000 1.018 11 T CB 1.480 70.487 68.868 0.232 0.000 1.151 11 T HN 0.251 nan 8.240 nan 0.000 0.529 12 E N 0.826 121.112 120.200 0.143 0.000 2.086 12 E HA -0.197 4.149 4.350 -0.006 0.000 0.200 12 E C 1.528 178.149 176.600 0.034 0.000 1.012 12 E CA 1.658 58.136 56.400 0.130 0.000 0.812 12 E CB -0.389 29.384 29.700 0.120 0.000 0.743 12 E HN 0.666 nan 8.360 nan 0.000 0.453 13 D N -0.674 119.740 120.400 0.023 0.000 2.218 13 D HA -0.103 4.533 4.640 -0.006 0.000 0.204 13 D C 1.562 177.709 176.300 -0.254 0.000 0.976 13 D CA 0.649 54.588 54.000 -0.102 0.000 0.853 13 D CB -0.199 40.533 40.800 -0.113 0.000 0.939 13 D HN 0.157 nan 8.370 nan 0.000 0.481 14 F N -0.868 119.014 119.950 -0.112 0.000 2.656 14 F HA 0.041 4.564 4.527 -0.006 0.000 0.291 14 F C 2.081 177.715 175.800 -0.276 0.000 1.122 14 F CA 0.178 58.071 58.000 -0.178 0.000 1.427 14 F CB 0.466 39.369 39.000 -0.162 0.000 1.125 14 F HN -0.170 nan 8.300 nan 0.000 0.583 15 V N -1.400 118.383 119.914 -0.218 0.000 2.996 15 V HA 0.366 4.482 4.120 -0.006 0.000 0.235 15 V C 1.171 176.985 176.094 -0.467 0.000 1.205 15 V CA 0.230 62.217 62.300 -0.522 0.000 1.225 15 V CB -0.778 30.363 31.823 -1.136 0.000 0.995 15 V HN 0.037 nan 8.190 nan 0.000 0.484 16 A N 0.805 123.467 122.820 -0.265 0.000 2.466 16 A HA 0.100 4.416 4.320 -0.006 0.000 0.238 16 A C 1.200 178.749 177.584 -0.058 0.000 1.074 16 A CA 0.192 52.203 52.037 -0.043 0.000 0.774 16 A CB -0.123 18.955 19.000 0.129 0.000 1.015 16 A HN 0.427 nan 8.150 nan 0.000 0.498 17 D N 0.889 121.280 120.400 -0.016 0.000 2.190 17 D HA -0.135 4.501 4.640 -0.006 0.000 0.200 17 D C 1.750 178.033 176.300 -0.028 0.000 0.992 17 D CA 2.171 56.154 54.000 -0.027 0.000 0.854 17 D CB -0.064 40.734 40.800 -0.004 0.000 0.936 17 D HN 0.643 nan 8.370 nan 0.000 0.462 18 S N -0.421 115.272 115.700 -0.012 0.000 2.582 18 S HA 0.316 4.782 4.470 -0.006 0.000 0.234 18 S C 0.989 175.574 174.600 -0.024 0.000 0.961 18 S CA -0.495 57.696 58.200 -0.014 0.000 0.953 18 S CB 0.491 63.691 63.200 0.000 0.000 0.800 18 S HN 0.126 nan 8.310 nan 0.000 0.471 19 G N 1.450 110.224 108.800 -0.043 0.000 2.441 19 G HA2 0.237 4.193 3.960 -0.006 0.000 0.243 19 G HA3 0.237 4.193 3.960 -0.006 0.000 0.243 19 G C 0.463 175.307 174.900 -0.092 0.000 1.281 19 G CA -0.654 44.405 45.100 -0.069 0.000 0.854 19 G HN 0.393 nan 8.290 nan 0.000 0.560 20 K N 0.455 120.800 120.400 -0.093 0.000 2.209 20 K HA -0.046 4.271 4.320 -0.006 0.000 0.204 20 K C 0.991 177.513 176.600 -0.130 0.000 1.048 20 K CA 0.639 56.880 56.287 -0.077 0.000 0.940 20 K CB 0.029 32.510 32.500 -0.032 0.000 0.729 20 K HN 0.270 nan 8.250 nan 0.000 0.451 21 L N 0.820 121.883 121.223 -0.267 0.000 3.291 21 L HA 0.146 4.483 4.340 -0.006 0.000 0.307 21 L C -0.379 176.293 176.870 -0.331 0.000 1.303 21 L CA -0.035 54.586 54.840 -0.366 0.000 0.949 21 L CB 0.901 42.532 42.059 -0.715 0.000 1.375 21 L HN -0.191 nan 8.230 nan 0.000 0.596 22 T N -0.398 114.032 114.554 -0.208 0.000 2.934 22 T HA 0.275 4.622 4.350 -0.006 0.000 0.306 22 T C 1.387 176.007 174.700 -0.134 0.000 1.042 22 T CA 0.679 62.684 62.100 -0.159 0.000 1.145 22 T CB 1.113 69.902 68.868 -0.131 0.000 0.982 22 T HN 0.488 nan 8.240 nan 0.000 0.544 23 A N 3.896 126.648 122.820 -0.112 0.000 2.178 23 A HA 0.531 4.847 4.320 -0.006 0.000 0.211 23 A C 1.599 179.080 177.584 -0.172 0.000 1.157 23 A CA 0.917 52.874 52.037 -0.132 0.000 0.780 23 A CB -1.108 17.842 19.000 -0.084 0.000 0.828 23 A HN 1.728 nan 8.150 nan 0.000 0.476 24 G N -0.839 107.865 108.800 -0.161 0.000 2.527 24 G HA2 -0.040 3.916 3.960 -0.006 0.000 0.268 24 G HA3 -0.040 3.916 3.960 -0.006 0.000 0.268 24 G C 1.368 176.183 174.900 -0.142 0.000 1.175 24 G CA 1.120 46.131 45.100 -0.150 0.000 0.962 24 G HN 1.416 nan 8.290 nan 0.000 0.560 25 A N 0.926 123.674 122.820 -0.120 0.000 1.873 25 A HA 0.050 4.366 4.320 -0.006 0.000 0.218 25 A C 0.969 178.499 177.584 -0.089 0.000 1.193 25 A CA 3.712 55.695 52.037 -0.090 0.000 0.629 25 A CB -1.599 17.357 19.000 -0.074 0.000 0.826 25 A HN 0.702 nan 8.150 nan 0.000 0.447 26 P HA -0.099 nan 4.420 nan 0.000 0.218 26 P C 1.543 178.795 177.300 -0.080 0.000 1.149 26 P CA 1.857 64.891 63.100 -0.110 0.000 0.817 26 P CB -0.176 31.431 31.700 -0.155 0.000 0.785 27 A N 0.258 123.028 122.820 -0.083 0.000 1.898 27 A HA -0.194 4.123 4.320 -0.006 0.000 0.216 27 A C 2.364 179.946 177.584 -0.003 0.000 1.181 27 A CA 1.408 53.428 52.037 -0.028 0.000 0.620 27 A CB -1.347 17.588 19.000 -0.108 0.000 0.819 27 A HN 0.162 nan 8.150 nan 0.000 0.442 28 Q N -0.574 119.160 119.800 -0.109 0.000 2.170 28 Q HA -0.065 4.271 4.340 -0.006 0.000 0.203 28 Q C 2.235 178.271 176.000 0.059 0.000 0.976 28 Q CA 1.242 57.001 55.803 -0.073 0.000 0.858 28 Q CB -0.376 28.314 28.738 -0.081 0.000 0.907 28 Q HN 0.689 nan 8.270 nan 0.000 0.433 29 A N 1.151 123.986 122.820 0.025 0.000 2.067 29 A HA -0.114 4.202 4.320 -0.006 0.000 0.219 29 A C 1.932 179.540 177.584 0.040 0.000 1.158 29 A CA 1.008 53.061 52.037 0.027 0.000 0.661 29 A CB -0.654 18.340 19.000 -0.009 0.000 0.801 29 A HN 0.567 nan 8.150 nan 0.000 0.452 30 I N -4.153 116.450 120.570 0.056 0.000 3.793 30 I HA 0.176 4.342 4.170 -0.006 0.000 0.315 30 I C 1.789 177.903 176.117 -0.005 0.000 1.275 30 I CA 0.762 62.068 61.300 0.010 0.000 1.214 30 I CB 0.027 38.008 38.000 -0.032 0.000 1.018 30 I HN 0.087 nan 8.210 nan 0.000 0.439 31 S N 2.036 117.816 115.700 0.134 0.000 2.365 31 S HA -0.231 4.236 4.470 -0.006 0.000 0.225 31 S C 1.664 176.317 174.600 0.090 0.000 1.039 31 S CA 2.389 60.716 58.200 0.211 0.000 1.033 31 S CB -0.338 63.114 63.200 0.421 0.000 0.887 31 S HN 0.596 nan 8.310 nan 0.000 0.447 32 D N 1.238 121.682 120.400 0.074 0.000 2.097 32 D HA -0.047 4.589 4.640 -0.006 0.000 0.195 32 D C 2.267 178.567 176.300 -0.001 0.000 0.989 32 D CA 1.422 55.446 54.000 0.041 0.000 0.827 32 D CB -0.751 40.073 40.800 0.040 0.000 0.966 32 D HN 0.497 nan 8.370 nan 0.000 0.456 33 A N 0.940 123.749 122.820 -0.019 0.000 1.902 33 A HA -0.128 4.188 4.320 -0.006 0.000 0.217 33 A C 2.346 179.878 177.584 -0.087 0.000 1.181 33 A CA 0.875 52.886 52.037 -0.043 0.000 0.623 33 A CB -0.772 18.206 19.000 -0.036 0.000 0.818 33 A HN 0.255 nan 8.150 nan 0.000 0.443 34 I N 0.457 120.940 120.570 -0.146 0.000 2.252 34 I HA -0.243 3.923 4.170 -0.006 0.000 0.245 34 I C 2.678 178.693 176.117 -0.170 0.000 1.102 34 I CA 1.849 63.014 61.300 -0.225 0.000 1.385 34 I CB -0.005 37.705 38.000 -0.482 0.000 1.064 34 I HN 0.482 nan 8.210 nan 0.000 0.414 35 S N -0.001 115.635 115.700 -0.106 0.000 2.414 35 S HA -0.194 4.272 4.470 -0.006 0.000 0.227 35 S C 2.050 176.595 174.600 -0.092 0.000 1.022 35 S CA 0.838 58.997 58.200 -0.069 0.000 0.958 35 S CB -0.393 62.822 63.200 0.024 0.000 0.797 35 S HN 0.417 nan 8.310 nan 0.000 0.493 36 K N 0.960 121.322 120.400 -0.062 0.000 2.026 36 K HA -0.018 4.299 4.320 -0.006 0.000 0.208 36 K C 2.101 178.654 176.600 -0.077 0.000 1.048 36 K CA 1.489 57.746 56.287 -0.050 0.000 0.929 36 K CB -0.493 31.991 32.500 -0.026 0.000 0.713 36 K HN 0.262 nan 8.250 nan 0.000 0.439 37 V N 0.995 120.853 119.914 -0.093 0.000 2.626 37 V HA -0.176 3.941 4.120 -0.006 0.000 0.252 37 V C 1.702 177.712 176.094 -0.141 0.000 1.067 37 V CA 2.219 64.460 62.300 -0.098 0.000 1.081 37 V CB -0.251 31.518 31.823 -0.089 0.000 0.686 37 V HN 0.501 nan 8.190 nan 0.000 0.468 38 T N -0.105 114.320 114.554 -0.215 0.000 2.770 38 T HA -0.135 4.211 4.350 -0.006 0.000 0.263 38 T C 1.980 176.419 174.700 -0.435 0.000 1.039 38 T CA 1.519 63.408 62.100 -0.351 0.000 1.142 38 T CB -0.227 68.361 68.868 -0.467 0.000 0.868 38 T HN 0.454 nan 8.240 nan 0.000 0.435 39 R N 0.379 120.633 120.500 -0.411 0.000 2.081 39 R HA -0.021 4.315 4.340 -0.006 0.000 0.235 39 R C 2.408 178.700 176.300 -0.014 0.000 1.131 39 R CA 1.012 56.991 56.100 -0.201 0.000 0.960 39 R CB -0.599 29.668 30.300 -0.055 0.000 0.856 39 R HN 0.232 nan 8.270 nan 0.000 0.436 40 L N 0.715 121.910 121.223 -0.047 0.000 2.017 40 L HA -0.099 4.237 4.340 -0.006 0.000 0.208 40 L C 2.261 179.117 176.870 -0.022 0.000 1.073 40 L CA 2.026 56.852 54.840 -0.023 0.000 0.745 40 L CB -0.617 41.422 42.059 -0.032 0.000 0.894 40 L HN 0.118 nan 8.230 nan 0.000 0.432 41 A N -1.039 121.761 122.820 -0.034 0.000 1.902 41 A HA -0.251 4.065 4.320 -0.006 0.000 0.217 41 A C 2.265 179.859 177.584 0.016 0.000 1.181 41 A CA 1.793 53.817 52.037 -0.021 0.000 0.623 41 A CB -1.181 17.800 19.000 -0.031 0.000 0.818 41 A HN 0.562 nan 8.150 nan 0.000 0.443 42 F N 1.024 120.918 119.950 -0.092 0.000 2.134 42 F HA -0.130 4.393 4.527 -0.006 0.000 0.299 42 F C 2.115 177.884 175.800 -0.051 0.000 1.097 42 F CA 2.063 60.045 58.000 -0.030 0.000 1.264 42 F CB -0.342 38.718 39.000 0.101 0.000 1.001 42 F HN 0.371 nan 8.300 nan 0.000 0.479 43 E N -0.106 120.045 120.200 -0.082 0.000 2.085 43 E HA -0.232 4.114 4.350 -0.006 0.000 0.194 43 E C 2.188 178.672 176.600 -0.194 0.000 0.994 43 E CA 1.429 57.736 56.400 -0.156 0.000 0.801 43 E CB -0.185 29.494 29.700 -0.034 0.000 0.743 43 E HN 0.441 nan 8.360 nan 0.000 0.453 44 R N -0.954 119.460 120.500 -0.145 0.000 2.236 44 R HA 0.021 4.357 4.340 -0.006 0.000 0.208 44 R C 1.205 177.402 176.300 -0.171 0.000 1.036 44 R CA 0.662 56.686 56.100 -0.126 0.000 1.001 44 R CB 0.383 30.635 30.300 -0.081 0.000 0.896 44 R HN 0.299 nan 8.270 nan 0.000 0.464 45 G N 0.937 109.586 108.800 -0.253 0.000 2.168 45 G HA2 -0.174 3.782 3.960 -0.006 0.000 0.197 45 G HA3 -0.174 3.782 3.960 -0.006 0.000 0.197 45 G C -0.531 174.168 174.900 -0.335 0.000 0.997 45 G CA -0.316 44.604 45.100 -0.301 0.000 0.658 45 G HN 0.206 nan 8.290 nan 0.000 0.513 46 D N -0.092 120.173 120.400 -0.225 0.000 2.357 46 D HA 0.445 5.082 4.640 -0.006 0.000 0.242 46 D C 0.568 176.767 176.300 -0.169 0.000 1.153 46 D CA 0.219 54.110 54.000 -0.181 0.000 0.918 46 D CB 0.332 41.113 40.800 -0.032 0.000 1.181 46 D HN 0.288 nan 8.370 nan 0.000 0.435 47 Y N 0.271 120.658 120.300 0.145 0.000 2.309 47 Y HA 0.254 4.800 4.550 -0.006 0.000 0.327 47 Y C 0.476 176.451 175.900 0.125 0.000 1.172 47 Y CA -0.558 57.642 58.100 0.166 0.000 1.280 47 Y CB 0.793 39.397 38.460 0.239 0.000 1.234 47 Y HN 0.015 nan 8.280 nan 0.000 0.512 48 I N 4.320 125.010 120.570 0.199 0.000 2.382 48 I HA 0.233 4.399 4.170 -0.006 0.000 0.286 48 I C -1.112 174.948 176.117 -0.095 0.000 1.002 48 I CA -1.067 60.272 61.300 0.065 0.000 1.135 48 I CB 0.568 38.654 38.000 0.144 0.000 1.288 48 I HN 0.476 nan 8.210 nan 0.000 0.448 49 F N 5.869 125.802 119.950 -0.028 0.000 2.382 49 F HA 0.437 4.960 4.527 -0.006 0.000 0.361 49 F C -0.084 175.586 175.800 -0.217 0.000 1.109 49 F CA -0.530 57.457 58.000 -0.021 0.000 1.031 49 F CB 1.097 40.017 39.000 -0.134 0.000 1.234 49 F HN 0.197 nan 8.300 nan 0.000 0.445 50 F N 1.808 121.825 119.950 0.112 0.000 2.413 50 F HA 0.299 4.822 4.527 -0.006 0.000 0.359 50 F C 0.758 176.360 175.800 -0.329 0.000 1.122 50 F CA -0.673 57.242 58.000 -0.142 0.000 1.160 50 F CB 0.868 39.714 39.000 -0.256 0.000 1.146 50 F HN 0.321 nan 8.300 nan 0.000 0.514 51 T N 3.267 117.723 114.554 -0.163 0.000 2.821 51 T HA 0.641 4.987 4.350 -0.006 0.000 0.307 51 T C -0.561 173.977 174.700 -0.269 0.000 1.034 51 T CA -0.729 61.235 62.100 -0.226 0.000 0.953 51 T CB 0.274 69.027 68.868 -0.191 0.000 0.968 51 T HN 0.225 nan 8.240 nan 0.000 0.462 52 I N 2.250 122.594 120.570 -0.376 0.000 2.436 52 I HA 0.346 4.512 4.170 -0.006 0.000 0.289 52 I C -0.004 176.020 176.117 -0.155 0.000 1.010 52 I CA -0.959 60.151 61.300 -0.316 0.000 1.098 52 I CB 1.376 39.026 38.000 -0.585 0.000 1.266 52 I HN 0.601 nan 8.210 nan 0.000 0.434 53 D N 5.131 125.488 120.400 -0.072 0.000 2.658 53 D HA 0.166 4.802 4.640 -0.006 0.000 0.230 53 D C 0.216 176.408 176.300 -0.180 0.000 1.118 53 D CA 0.861 54.778 54.000 -0.137 0.000 0.848 53 D CB 0.639 41.484 40.800 0.075 0.000 1.160 53 D HN 0.676 nan 8.370 nan 0.000 0.497 54 A N 4.743 127.385 122.820 -0.297 0.000 2.763 54 A HA 0.302 4.619 4.320 -0.006 0.000 0.325 54 A C -0.735 176.758 177.584 -0.151 0.000 1.209 54 A CA -0.738 51.222 52.037 -0.129 0.000 0.764 54 A CB 0.443 19.451 19.000 0.014 0.000 1.120 54 A HN 0.510 nan 8.150 nan 0.000 0.463 55 H N 0.634 119.720 119.070 0.025 0.000 2.525 55 H HA 0.588 5.140 4.556 -0.006 0.000 0.340 55 H C -0.156 175.177 175.328 0.008 0.000 1.168 55 H CA -0.147 55.898 56.048 -0.006 0.000 1.247 55 H CB 1.446 31.101 29.762 -0.179 0.000 1.568 55 H HN 0.727 nan 8.280 nan 0.000 0.536 60 C N 0.335 119.645 119.300 0.017 0.000 2.500 60 C HA 0.236 4.692 4.460 -0.006 0.000 0.273 60 C C 2.081 176.980 174.990 -0.152 0.000 1.428 60 C CA -0.252 58.703 59.018 -0.106 0.000 1.766 60 C CB -1.609 25.997 27.740 -0.223 0.000 1.817 60 C HN 0.416 nan 8.230 nan 0.000 0.543 61 F N -0.071 119.927 119.950 0.080 0.000 2.743 61 F HA 0.218 4.742 4.527 -0.006 0.000 0.297 61 F C 1.485 177.361 175.800 0.127 0.000 1.131 61 F CA 0.211 58.259 58.000 0.080 0.000 1.426 61 F CB -0.627 38.404 39.000 0.053 0.000 1.116 61 F HN 0.378 nan 8.300 nan 0.000 0.583 62 H N 2.686 121.870 119.070 0.190 0.000 2.742 62 H HA 0.093 4.645 4.556 -0.006 0.000 0.302 62 H C -1.440 173.939 175.328 0.085 0.000 1.069 62 H CA -2.020 54.114 56.048 0.143 0.000 1.446 62 H CB 1.203 31.035 29.762 0.118 0.000 1.462 62 H HN -0.155 nan 8.280 nan 0.000 0.499 63 P HA -0.173 nan 4.420 nan 0.000 0.225 63 P C 1.031 178.366 177.300 0.059 0.000 1.148 63 P CA 0.942 64.138 63.100 0.159 0.000 0.779 63 P CB 0.273 32.064 31.700 0.152 0.000 0.780 64 E N 0.215 120.381 120.200 -0.056 0.000 2.268 64 E HA -0.083 4.263 4.350 -0.006 0.000 0.195 64 E C 1.662 178.185 176.600 -0.129 0.000 0.995 64 E CA 0.550 56.854 56.400 -0.161 0.000 0.836 64 E CB -0.074 29.332 29.700 -0.491 0.000 0.763 64 E HN 0.140 nan 8.360 nan 0.000 0.491 65 S N 0.813 116.414 115.700 -0.165 0.000 2.400 65 S HA -0.144 4.322 4.470 -0.006 0.000 0.232 65 S C 1.690 176.260 174.600 -0.049 0.000 1.025 65 S CA 1.193 59.336 58.200 -0.095 0.000 0.993 65 S CB -0.061 63.107 63.200 -0.052 0.000 0.808 65 S HN 0.138 nan 8.310 nan 0.000 0.478 66 K N 0.941 121.311 120.400 -0.050 0.000 2.296 66 K HA 0.230 4.546 4.320 -0.006 0.000 0.200 66 K C 1.536 178.067 176.600 -0.115 0.000 1.048 66 K CA 0.515 56.765 56.287 -0.062 0.000 0.966 66 K CB -0.108 32.363 32.500 -0.049 0.000 0.754 66 K HN 0.326 nan 8.250 nan 0.000 0.466 67 L N -1.287 119.839 121.223 -0.162 0.000 2.408 67 L HA 0.250 4.586 4.340 -0.006 0.000 0.215 67 L C -0.267 176.150 176.870 -0.756 0.000 1.081 67 L CA 0.050 54.628 54.840 -0.437 0.000 0.840 67 L CB 0.277 42.065 42.059 -0.452 0.000 1.002 67 L HN -0.042 nan 8.230 nan 0.000 0.468 68 F N -0.543 119.410 119.950 0.006 0.000 2.601 68 F HA 0.483 5.007 4.527 -0.004 0.000 0.309 68 F C -2.233 173.580 175.800 0.022 0.000 1.089 68 F CA -2.574 55.430 58.000 0.007 0.000 0.940 68 F CB 0.782 39.781 39.000 -0.002 0.000 1.273 68 F HN -0.299 nan 8.300 nan 0.000 0.450 69 P HA 0.157 nan 4.420 nan 0.000 0.270 69 P C -2.713 174.690 177.300 0.172 0.000 1.223 69 P CA -1.153 62.021 63.100 0.124 0.000 0.785 69 P CB -0.142 31.605 31.700 0.079 0.000 0.923 70 P HA -0.014 nan 4.420 nan 0.000 0.260 70 P C -0.284 177.060 177.300 0.072 0.000 1.172 70 P CA 1.114 64.228 63.100 0.023 0.000 0.760 70 P CB -0.145 31.558 31.700 0.005 0.000 0.773 71 H N 0.757 119.821 119.070 -0.009 0.000 3.012 71 H HA 0.340 4.892 4.556 -0.007 0.000 0.367 71 H C -0.322 175.065 175.328 0.098 0.000 1.211 71 H CA -1.103 54.920 56.048 -0.040 0.000 1.139 71 H CB 0.711 30.350 29.762 -0.205 0.000 1.838 71 H HN 0.141 nan 8.280 nan 0.000 0.550 72 N N 0.319 119.079 118.700 0.100 0.000 2.705 72 N HA -0.169 4.567 4.740 -0.006 0.000 0.255 72 N C -0.682 174.867 175.510 0.065 0.000 1.008 72 N CA 0.653 53.771 53.050 0.114 0.000 0.742 72 N CB -1.231 37.385 38.487 0.215 0.000 0.906 72 N HN 0.513 nan 8.380 nan 0.000 0.541 73 L N 0.281 121.536 121.223 0.053 0.000 2.397 73 L HA 0.267 4.603 4.340 -0.006 0.000 0.271 73 L C 1.181 178.084 176.870 0.056 0.000 1.148 73 L CA -0.579 54.292 54.840 0.052 0.000 0.825 73 L CB 0.415 42.495 42.059 0.037 0.000 1.117 73 L HN 0.148 nan 8.230 nan 0.000 0.456 74 I N 2.611 123.215 120.570 0.056 0.000 2.683 74 I HA 0.005 4.171 4.170 -0.006 0.000 0.286 74 I C 1.338 177.476 176.117 0.035 0.000 1.175 74 I CA 1.100 62.432 61.300 0.053 0.000 1.429 74 I CB 0.274 38.305 38.000 0.052 0.000 1.371 74 I HN 0.943 nan 8.210 nan 0.000 0.569 75 G N 3.370 112.185 108.800 0.024 0.000 2.179 75 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.260 75 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.260 75 G C 0.279 175.184 174.900 0.008 0.000 0.977 75 G CA 0.279 45.382 45.100 0.006 0.000 0.641 75 G HN 0.843 nan 8.290 nan 0.000 0.533 76 T N -1.876 112.691 114.554 0.022 0.000 2.943 76 T HA 0.663 5.009 4.350 -0.006 0.000 0.284 76 T C 1.634 176.351 174.700 0.028 0.000 1.015 76 T CA 0.742 62.856 62.100 0.023 0.000 1.042 76 T CB 1.664 70.549 68.868 0.029 0.000 1.055 76 T HN 1.036 nan 8.240 nan 0.000 0.500 77 S N 0.631 116.345 115.700 0.023 0.000 2.507 77 S HA 0.060 4.526 4.470 -0.006 0.000 0.235 77 S C 2.191 176.821 174.600 0.050 0.000 0.988 77 S CA 0.476 58.692 58.200 0.028 0.000 0.944 77 S CB -1.025 62.186 63.200 0.018 0.000 0.762 77 S HN 1.041 nan 8.310 nan 0.000 0.526 78 G N 1.815 110.647 108.800 0.052 0.000 2.470 78 G HA2 -0.115 3.841 3.960 -0.006 0.000 0.220 78 G HA3 -0.115 3.841 3.960 -0.006 0.000 0.220 78 G C 1.636 176.601 174.900 0.108 0.000 1.121 78 G CA 0.097 45.235 45.100 0.064 0.000 0.766 78 G HN 0.546 nan 8.290 nan 0.000 0.553 79 R N 0.057 120.631 120.500 0.124 0.000 2.310 79 R HA 0.091 4.427 4.340 -0.006 0.000 0.202 79 R C -0.147 176.293 176.300 0.233 0.000 0.933 79 R CA -0.335 55.882 56.100 0.195 0.000 1.054 79 R CB 0.058 30.485 30.300 0.211 0.000 0.985 79 R HN 0.188 nan 8.270 nan 0.000 0.489 80 N N 1.578 120.366 118.700 0.148 0.000 2.513 80 N HA 0.049 4.786 4.740 -0.006 0.000 0.268 80 N C -0.130 175.475 175.510 0.158 0.000 1.180 80 N CA 0.233 53.357 53.050 0.124 0.000 0.948 80 N CB 0.702 39.226 38.487 0.061 0.000 1.083 80 N HN 0.017 nan 8.380 nan 0.000 0.455 81 L N 2.082 123.401 121.223 0.160 0.000 2.485 81 L HA 0.047 4.383 4.340 -0.006 0.000 0.275 81 L C 0.415 177.408 176.870 0.205 0.000 1.207 81 L CA -0.070 54.883 54.840 0.189 0.000 0.855 81 L CB 0.053 42.196 42.059 0.140 0.000 1.114 81 L HN 0.471 nan 8.230 nan 0.000 0.485 82 Y N 2.566 122.939 120.300 0.122 0.000 2.304 82 Y HA 0.475 5.022 4.550 -0.006 0.000 0.328 82 Y C 0.931 176.953 175.900 0.203 0.000 1.123 82 Y CA 0.832 58.980 58.100 0.080 0.000 1.218 82 Y CB 1.032 39.405 38.460 -0.145 0.000 1.207 82 Y HN 0.791 nan 8.280 nan 0.000 0.495 83 G N 4.700 113.240 108.800 -0.432 0.000 2.552 83 G HA2 -0.443 3.513 3.960 -0.006 0.000 0.265 83 G HA3 -0.443 3.513 3.960 -0.006 0.000 0.265 83 G C 0.484 175.390 174.900 0.011 0.000 1.234 83 G CA 0.540 45.502 45.100 -0.229 0.000 0.944 83 G HN 0.832 nan 8.290 nan 0.000 0.568 84 D N -0.559 119.892 120.400 0.084 0.000 2.264 84 D HA 0.056 4.692 4.640 -0.006 0.000 0.208 84 D C 2.490 178.906 176.300 0.194 0.000 0.966 84 D CA 1.496 55.565 54.000 0.116 0.000 0.864 84 D CB -0.070 40.792 40.800 0.104 0.000 0.933 84 D HN 0.399 nan 8.370 nan 0.000 0.499 85 L N -0.112 121.253 121.223 0.235 0.000 2.083 85 L HA 0.084 4.421 4.340 -0.006 0.000 0.209 85 L C 2.268 179.336 176.870 0.330 0.000 1.083 85 L CA 2.009 57.044 54.840 0.326 0.000 0.752 85 L CB -0.915 41.367 42.059 0.372 0.000 0.899 85 L HN 0.171 nan 8.230 nan 0.000 0.433 86 G N -0.482 108.451 108.800 0.222 0.000 2.408 86 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.217 86 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.217 86 G C 1.496 176.480 174.900 0.139 0.000 1.150 86 G CA 0.808 45.998 45.100 0.151 0.000 0.776 86 G HN 0.327 nan 8.290 nan 0.000 0.542 87 I N 0.375 121.023 120.570 0.131 0.000 2.202 87 I HA -0.068 4.098 4.170 -0.006 0.000 0.242 87 I C 2.423 178.611 176.117 0.118 0.000 1.091 87 I CA 0.718 62.073 61.300 0.092 0.000 1.368 87 I CB -1.285 36.766 38.000 0.084 0.000 1.058 87 I HN 0.227 nan 8.210 nan 0.000 0.410 88 F N 1.273 121.275 119.950 0.087 0.000 2.126 88 F HA -0.322 4.201 4.527 -0.006 0.000 0.299 88 F C 2.733 178.584 175.800 0.085 0.000 1.096 88 F CA 1.680 59.750 58.000 0.117 0.000 1.255 88 F CB -0.740 38.356 39.000 0.160 0.000 0.997 88 F HN 0.047 nan 8.300 nan 0.000 0.479 89 Y N 1.277 121.524 120.300 -0.089 0.000 2.242 89 Y HA -0.144 4.403 4.550 -0.006 0.000 0.291 89 Y C 2.695 178.422 175.900 -0.289 0.000 1.137 89 Y CA 2.539 60.467 58.100 -0.287 0.000 1.181 89 Y CB -1.112 37.142 38.460 -0.343 0.000 0.989 89 Y HN 0.269 nan 8.280 nan 0.000 0.527 90 Q N 0.553 120.248 119.800 -0.174 0.000 2.124 90 Q HA -0.204 4.132 4.340 -0.006 0.000 0.202 90 Q C 1.940 177.727 176.000 -0.356 0.000 0.977 90 Q CA 2.016 57.678 55.803 -0.234 0.000 0.850 90 Q CB -0.787 27.887 28.738 -0.108 0.000 0.901 90 Q HN 0.778 nan 8.270 nan 0.000 0.429 91 E N -0.755 119.196 120.200 -0.414 0.000 2.076 91 E HA -0.041 4.305 4.350 -0.006 0.000 0.190 91 E C 1.252 177.310 176.600 -0.904 0.000 0.979 91 E CA 1.015 57.048 56.400 -0.612 0.000 0.807 91 E CB 0.253 29.595 29.700 -0.597 0.000 0.761 91 E HN 0.796 nan 8.360 nan 0.000 0.454 92 H N -1.600 117.049 119.070 -0.702 0.000 3.078 92 H HA 0.206 4.758 4.556 -0.006 0.000 0.263 92 H C 1.613 176.519 175.328 -0.704 0.000 1.177 92 H CA 0.432 56.022 56.048 -0.764 0.000 1.128 92 H CB 0.937 29.923 29.762 -1.294 0.000 1.623 92 H HN 0.173 nan 8.280 nan 0.000 0.592 93 G N 1.147 109.487 108.800 -0.766 0.000 2.479 93 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.220 93 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.220 93 G C 1.683 176.299 174.900 -0.474 0.000 1.115 93 G CA 1.268 45.815 45.100 -0.923 0.000 0.757 93 G HN 0.427 nan 8.290 nan 0.000 0.560 94 S N -0.630 114.847 115.700 -0.373 0.000 2.548 94 S HA 0.092 4.558 4.470 -0.006 0.000 0.215 94 S C 0.637 175.143 174.600 -0.157 0.000 0.976 94 S CA -0.200 57.861 58.200 -0.233 0.000 0.908 94 S CB 0.137 63.214 63.200 -0.205 0.000 0.781 94 S HN 0.320 nan 8.310 nan 0.000 0.519 95 D N 2.656 122.982 120.400 -0.123 0.000 2.443 95 D HA 0.033 4.669 4.640 -0.006 0.000 0.239 95 D C 1.347 177.602 176.300 -0.075 0.000 1.136 95 D CA 0.674 54.669 54.000 -0.008 0.000 0.879 95 D CB 1.457 42.364 40.800 0.180 0.000 1.195 95 D HN 0.368 nan 8.370 nan 0.000 0.443 96 S N 3.955 119.629 115.700 -0.044 0.000 2.442 96 S HA -0.154 4.312 4.470 -0.006 0.000 0.236 96 S C 1.414 175.932 174.600 -0.138 0.000 1.007 96 S CA 0.706 58.848 58.200 -0.097 0.000 0.965 96 S CB -0.015 63.188 63.200 0.006 0.000 0.773 96 S HN 0.561 nan 8.310 nan 0.000 0.504 97 R N 0.420 120.940 120.500 0.032 0.000 2.317 97 R HA 0.314 4.650 4.340 -0.006 0.000 0.208 97 R C -0.541 175.842 176.300 0.139 0.000 0.914 97 R CA 0.024 56.276 56.100 0.253 0.000 1.060 97 R CB 0.281 30.727 30.300 0.245 0.000 1.015 97 R HN 0.301 nan 8.270 nan 0.000 0.498 98 V N 1.532 121.365 119.914 -0.134 0.000 2.483 98 V HA 0.404 4.520 4.120 -0.006 0.000 0.295 98 V C -0.649 175.263 176.094 -0.302 0.000 1.035 98 V CA -0.550 61.732 62.300 -0.030 0.000 0.896 98 V CB 1.363 33.233 31.823 0.079 0.000 0.986 98 V HN -0.055 nan 8.190 nan 0.000 0.447 99 F N 2.429 122.438 119.950 0.098 0.000 2.576 99 F HA 0.533 5.056 4.527 -0.006 0.000 0.313 99 F C -0.544 175.527 175.800 0.452 0.000 1.078 99 F CA -0.719 57.378 58.000 0.162 0.000 0.921 99 F CB 1.968 40.897 39.000 -0.118 0.000 1.232 99 F HN 0.521 nan 8.300 nan 0.000 0.459 100 W N 5.705 127.263 121.300 0.430 0.000 2.471 100 W HA 0.643 5.299 4.660 -0.006 0.000 0.318 100 W C -1.965 174.701 176.519 0.244 0.000 1.034 100 W CA -1.140 56.386 57.345 0.302 0.000 1.224 100 W CB 1.639 31.198 29.460 0.166 0.000 1.335 100 W HN 0.432 nan 8.180 nan 0.000 0.452 101 M N 5.553 125.149 119.600 -0.007 0.000 2.190 101 M HA 0.144 4.620 4.480 -0.006 0.000 0.312 101 M C -0.622 175.598 176.300 -0.133 0.000 0.990 101 M CA -0.547 54.771 55.300 0.030 0.000 0.927 101 M CB 1.804 34.420 32.600 0.026 0.000 1.571 101 M HN 0.196 nan 8.290 nan 0.000 0.427 102 D N 4.375 124.806 120.400 0.051 0.000 2.304 102 D HA 0.330 4.966 4.640 -0.006 0.000 0.250 102 D C -0.360 175.926 176.300 -0.023 0.000 1.107 102 D CA 0.203 54.226 54.000 0.038 0.000 0.885 102 D CB 1.066 41.950 40.800 0.140 0.000 1.192 102 D HN 0.488 nan 8.370 nan 0.000 0.436 103 K N 0.201 120.566 120.400 -0.058 0.000 2.482 103 K HA 0.605 4.921 4.320 -0.006 0.000 0.257 103 K C -0.010 176.564 176.600 -0.044 0.000 0.969 103 K CA -0.877 55.381 56.287 -0.050 0.000 0.842 103 K CB 2.465 34.936 32.500 -0.048 0.000 1.359 103 K HN 0.063 nan 8.250 nan 0.000 0.441 104 R N -0.181 120.324 120.500 0.008 0.000 2.369 104 R HA 0.188 4.524 4.340 -0.006 0.000 0.210 104 R C 0.316 176.857 176.300 0.403 0.000 0.881 104 R CA -0.069 56.122 56.100 0.153 0.000 1.031 104 R CB 0.471 30.784 30.300 0.022 0.000 1.184 104 R HN 0.623 nan 8.270 nan 0.000 0.581 105 H N -1.553 117.561 119.070 0.074 0.000 2.530 105 H HA 0.117 4.669 4.556 -0.006 0.000 0.342 105 H C 0.393 175.709 175.328 -0.020 0.000 1.312 105 H CA -0.881 55.166 56.048 -0.000 0.000 1.376 105 H CB 0.951 30.744 29.762 0.052 0.000 1.692 105 H HN -0.097 nan 8.280 nan 0.000 0.622 106 Y N 0.025 120.484 120.300 0.265 0.000 2.163 106 Y HA -0.141 4.405 4.550 -0.007 0.000 0.288 106 Y C 1.836 177.808 175.900 0.120 0.000 1.136 106 Y CA 0.614 58.763 58.100 0.082 0.000 1.147 106 Y CB -0.414 37.909 38.460 -0.229 0.000 0.987 106 Y HN 0.310 nan 8.280 nan 0.000 0.509 107 S N 0.551 116.491 115.700 0.401 0.000 2.537 107 S HA 0.257 4.723 4.470 -0.006 0.000 0.286 107 S C 1.402 176.117 174.600 0.191 0.000 1.299 107 S CA -0.005 58.399 58.200 0.340 0.000 1.067 107 S CB 0.809 64.253 63.200 0.407 0.000 0.864 107 S HN 0.406 nan 8.310 nan 0.000 0.494 108 A N 4.690 127.552 122.820 0.071 0.000 2.121 108 A HA 0.084 4.401 4.320 -0.006 0.000 0.218 108 A C 1.338 178.766 177.584 -0.260 0.000 1.154 108 A CA 1.055 52.998 52.037 -0.157 0.000 0.679 108 A CB -0.555 18.246 19.000 -0.332 0.000 0.795 108 A HN 0.863 nan 8.150 nan 0.000 0.458 109 F N -0.513 119.427 119.950 -0.018 0.000 2.619 109 F HA 0.172 4.695 4.527 -0.007 0.000 0.293 109 F C 1.527 177.325 175.800 -0.005 0.000 1.119 109 F CA 0.561 58.541 58.000 -0.033 0.000 1.445 109 F CB 0.040 39.030 39.000 -0.017 0.000 1.119 109 F HN 0.054 nan 8.300 nan 0.000 0.573 110 S N 0.093 115.915 115.700 0.204 0.000 2.443 110 S HA 0.387 4.853 4.470 -0.006 0.000 0.284 110 S C 1.051 175.644 174.600 -0.012 0.000 1.206 110 S CA 0.490 58.769 58.200 0.132 0.000 1.074 110 S CB -0.263 63.080 63.200 0.238 0.000 0.963 110 S HN 0.720 nan 8.310 nan 0.000 0.501 111 G N 3.617 112.400 108.800 -0.030 0.000 2.153 111 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.252 111 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.252 111 G C 0.261 175.133 174.900 -0.046 0.000 0.994 111 G CA 0.696 45.751 45.100 -0.075 0.000 0.698 111 G HN 1.211 nan 8.290 nan 0.000 0.521 112 T N -2.982 111.559 114.554 -0.022 0.000 2.919 112 T HA 0.601 4.947 4.350 -0.006 0.000 0.282 112 T C 0.406 175.093 174.700 -0.021 0.000 1.020 112 T CA 0.323 62.404 62.100 -0.032 0.000 0.994 112 T CB 1.970 70.792 68.868 -0.076 0.000 1.180 112 T HN 0.295 nan 8.240 nan 0.000 0.566 113 D N 0.054 120.434 120.400 -0.034 0.000 2.525 113 D HA 0.092 4.728 4.640 -0.006 0.000 0.229 113 D C 1.387 177.622 176.300 -0.108 0.000 1.202 113 D CA -0.502 53.478 54.000 -0.034 0.000 0.828 113 D CB -0.039 40.758 40.800 -0.004 0.000 1.008 113 D HN 0.297 nan 8.370 nan 0.000 0.493 114 L N 1.049 122.153 121.223 -0.197 0.000 1.989 114 L HA -0.128 4.209 4.340 -0.006 0.000 0.211 114 L C 1.708 178.406 176.870 -0.285 0.000 1.071 114 L CA 2.032 56.602 54.840 -0.449 0.000 0.749 114 L CB -0.780 40.803 42.059 -0.793 0.000 0.890 114 L HN 0.001 nan 8.230 nan 0.000 0.431 115 D N -0.707 119.729 120.400 0.061 0.000 2.104 115 D HA -0.231 4.405 4.640 -0.006 0.000 0.194 115 D C 2.196 178.540 176.300 0.074 0.000 0.994 115 D CA 1.877 56.006 54.000 0.215 0.000 0.830 115 D CB -0.180 40.783 40.800 0.272 0.000 0.959 115 D HN 0.489 nan 8.370 nan 0.000 0.452 116 I N 0.093 120.674 120.570 0.018 0.000 2.151 116 I HA -0.286 3.880 4.170 -0.006 0.000 0.243 116 I C 2.536 178.629 176.117 -0.040 0.000 1.080 116 I CA 1.043 62.341 61.300 -0.003 0.000 1.339 116 I CB -0.234 37.766 38.000 -0.001 0.000 1.039 116 I HN 0.039 nan 8.210 nan 0.000 0.409 117 R N 0.586 121.020 120.500 -0.110 0.000 2.081 117 R HA -0.087 4.249 4.340 -0.006 0.000 0.235 117 R C 2.258 178.459 176.300 -0.165 0.000 1.131 117 R CA 1.281 57.288 56.100 -0.154 0.000 0.960 117 R CB -0.868 29.288 30.300 -0.240 0.000 0.856 117 R HN 0.413 nan 8.270 nan 0.000 0.436 118 L N 0.201 121.300 121.223 -0.205 0.000 2.046 118 L HA -0.120 4.217 4.340 -0.006 0.000 0.208 118 L C 2.675 179.566 176.870 0.035 0.000 1.077 118 L CA 1.364 56.141 54.840 -0.105 0.000 0.747 118 L CB -0.358 41.640 42.059 -0.101 0.000 0.896 118 L HN 0.124 nan 8.230 nan 0.000 0.432 119 R N -0.143 120.391 120.500 0.057 0.000 2.148 119 R HA -0.112 4.224 4.340 -0.006 0.000 0.223 119 R C 2.113 178.422 176.300 0.015 0.000 1.088 119 R CA 0.818 56.946 56.100 0.046 0.000 0.985 119 R CB -0.119 30.202 30.300 0.034 0.000 0.880 119 R HN 0.443 nan 8.270 nan 0.000 0.451 120 E N 0.454 120.651 120.200 -0.004 0.000 2.085 120 E HA -0.195 4.151 4.350 -0.006 0.000 0.194 120 E C 1.656 178.255 176.600 -0.002 0.000 0.994 120 E CA 1.204 57.602 56.400 -0.003 0.000 0.801 120 E CB 0.043 29.739 29.700 -0.007 0.000 0.743 120 E HN 0.207 nan 8.360 nan 0.000 0.453 121 R N -0.020 120.458 120.500 -0.037 0.000 2.310 121 R HA 0.138 4.474 4.340 -0.006 0.000 0.202 121 R C -0.157 176.180 176.300 0.063 0.000 0.933 121 R CA -0.100 55.982 56.100 -0.030 0.000 1.054 121 R CB 0.402 30.527 30.300 -0.292 0.000 0.985 121 R HN -0.043 nan 8.270 nan 0.000 0.489 122 R N -0.271 120.262 120.500 0.055 0.000 3.416 122 R HA -0.135 4.201 4.340 -0.006 0.000 0.263 122 R C -0.861 175.505 176.300 0.110 0.000 1.053 122 R CA 0.385 56.525 56.100 0.068 0.000 0.705 122 R CB -2.872 27.462 30.300 0.057 0.000 1.124 122 R HN 0.045 nan 8.270 nan 0.000 0.444 123 V N 1.306 121.310 119.914 0.150 0.000 2.555 123 V HA 0.075 4.191 4.120 -0.006 0.000 0.286 123 V C 1.783 178.027 176.094 0.251 0.000 1.044 123 V CA 0.900 63.328 62.300 0.213 0.000 1.026 123 V CB 1.753 33.708 31.823 0.220 0.000 0.981 123 V HN 0.563 nan 8.190 nan 0.000 0.480 124 S N 2.259 118.077 115.700 0.197 0.000 2.506 124 S HA 0.130 4.597 4.470 -0.006 0.000 0.219 124 S C 0.643 175.388 174.600 0.241 0.000 1.031 124 S CA -0.101 58.195 58.200 0.160 0.000 0.911 124 S CB 0.434 63.675 63.200 0.067 0.000 0.812 124 S HN 0.656 nan 8.310 nan 0.000 0.497 125 T N 2.933 117.614 114.554 0.211 0.000 2.841 125 T HA 0.643 4.989 4.350 -0.006 0.000 0.285 125 T C -0.642 174.115 174.700 0.094 0.000 0.991 125 T CA -0.614 61.575 62.100 0.148 0.000 0.966 125 T CB 1.813 70.732 68.868 0.085 0.000 0.962 125 T HN 0.387 nan 8.240 nan 0.000 0.438 126 V N 1.464 121.400 119.914 0.037 0.000 2.547 126 V HA 0.738 4.854 4.120 -0.006 0.000 0.299 126 V C -0.467 175.605 176.094 -0.038 0.000 1.040 126 V CA -1.009 61.266 62.300 -0.043 0.000 0.913 126 V CB 1.094 32.833 31.823 -0.141 0.000 0.992 126 V HN 0.847 nan 8.190 nan 0.000 0.449 127 I N 5.127 125.670 120.570 -0.046 0.000 2.355 127 I HA 0.440 4.606 4.170 -0.006 0.000 0.288 127 I C -0.423 175.638 176.117 -0.094 0.000 0.999 127 I CA -0.365 60.897 61.300 -0.063 0.000 1.163 127 I CB 1.484 39.456 38.000 -0.046 0.000 1.316 127 I HN 0.459 nan 8.210 nan 0.000 0.454 128 L N 6.492 127.642 121.223 -0.123 0.000 2.289 128 L HA 0.616 4.952 4.340 -0.006 0.000 0.285 128 L C 0.260 177.056 176.870 -0.124 0.000 1.049 128 L CA -0.383 54.373 54.840 -0.140 0.000 0.804 128 L CB 1.516 43.461 42.059 -0.191 0.000 1.195 128 L HN 0.630 nan 8.230 nan 0.000 0.428 129 T N -0.697 113.786 114.554 -0.118 0.000 2.906 129 T HA 0.928 5.275 4.350 -0.006 0.000 0.295 129 T C -0.006 174.639 174.700 -0.091 0.000 1.075 129 T CA -0.115 61.920 62.100 -0.109 0.000 1.005 129 T CB 2.475 71.256 68.868 -0.144 0.000 1.136 129 T HN 1.047 nan 8.240 nan 0.000 0.498 130 G N -0.077 108.679 108.800 -0.073 0.000 2.306 130 G HA2 0.391 4.348 3.960 -0.006 0.000 0.262 130 G HA3 0.391 4.348 3.960 -0.006 0.000 0.262 130 G C -0.855 174.061 174.900 0.027 0.000 1.263 130 G CA 0.094 45.184 45.100 -0.017 0.000 1.088 130 G HN 2.121 nan 8.290 nan 0.000 0.489 131 V N -2.182 117.721 119.914 -0.018 0.000 3.007 131 V HA 0.890 5.006 4.120 -0.006 0.000 0.311 131 V C 0.081 176.053 176.094 -0.204 0.000 1.120 131 V CA -1.208 61.053 62.300 -0.066 0.000 0.980 131 V CB 1.665 33.457 31.823 -0.051 0.000 1.033 131 V HN 1.036 nan 8.190 nan 0.000 0.429 132 L N 1.991 123.132 121.223 -0.136 0.000 2.343 132 L HA 0.460 4.797 4.340 -0.006 0.000 0.275 132 L C 1.851 178.759 176.870 0.064 0.000 1.056 132 L CA -0.310 54.520 54.840 -0.016 0.000 0.804 132 L CB 1.737 43.790 42.059 -0.010 0.000 1.203 132 L HN 0.913 nan 8.230 nan 0.000 0.440 133 T N -0.733 113.913 114.554 0.154 0.000 2.685 133 T HA -0.202 4.144 4.350 -0.006 0.000 0.268 133 T C 1.099 175.942 174.700 0.239 0.000 1.034 133 T CA 1.902 64.156 62.100 0.256 0.000 1.149 133 T CB -0.251 68.825 68.868 0.346 0.000 0.860 133 T HN 0.832 nan 8.240 nan 0.000 0.449 134 D N 0.107 120.600 120.400 0.155 0.000 2.339 134 D HA 0.147 4.783 4.640 -0.006 0.000 0.217 134 D C 0.730 177.074 176.300 0.074 0.000 1.050 134 D CA 0.005 54.081 54.000 0.127 0.000 0.856 134 D CB 0.059 40.924 40.800 0.107 0.000 0.922 134 D HN 0.390 nan 8.370 nan 0.000 0.518 138 L N 0.904 122.359 121.223 0.387 0.000 2.017 138 L HA -0.076 4.260 4.340 -0.006 0.000 0.208 138 L C 2.283 179.403 176.870 0.418 0.000 1.073 138 L CA 2.653 57.800 54.840 0.511 0.000 0.745 138 L CB -0.874 41.420 42.059 0.391 0.000 0.894 138 L HN 0.517 nan 8.230 nan 0.000 0.432 139 H N -1.545 117.644 119.070 0.199 0.000 2.353 139 H HA -0.125 4.427 4.556 -0.007 0.000 0.300 139 H C 1.922 177.380 175.328 0.217 0.000 1.090 139 H CA 1.615 57.786 56.048 0.205 0.000 1.327 139 H CB -0.002 29.904 29.762 0.241 0.000 1.383 139 H HN 0.402 nan 8.280 nan 0.000 0.508 140 T N 0.706 115.459 114.554 0.332 0.000 2.746 140 T HA -0.125 4.221 4.350 -0.006 0.000 0.267 140 T C 2.332 177.185 174.700 0.254 0.000 1.039 140 T CA 0.994 63.274 62.100 0.301 0.000 1.142 140 T CB -0.366 68.596 68.868 0.158 0.000 0.866 140 T HN 0.422 nan 8.240 nan 0.000 0.444 141 A N 1.075 123.985 122.820 0.150 0.000 1.902 141 A HA -0.033 4.284 4.320 -0.006 0.000 0.217 141 A C 2.286 179.962 177.584 0.154 0.000 1.181 141 A CA 1.272 53.350 52.037 0.069 0.000 0.623 141 A CB -0.778 18.163 19.000 -0.098 0.000 0.818 141 A HN 0.523 nan 8.150 nan 0.000 0.443 142 I N -0.393 120.295 120.570 0.196 0.000 2.252 142 I HA -0.214 3.953 4.170 -0.006 0.000 0.245 142 I C 1.940 178.139 176.117 0.136 0.000 1.102 142 I CA 1.399 62.807 61.300 0.180 0.000 1.385 142 I CB -0.402 37.684 38.000 0.144 0.000 1.064 142 I HN 0.221 nan 8.210 nan 0.000 0.414 143 D N 1.055 121.502 120.400 0.079 0.000 2.097 143 D HA -0.157 4.480 4.640 -0.006 0.000 0.195 143 D C 2.275 178.386 176.300 -0.315 0.000 0.989 143 D CA 1.609 55.555 54.000 -0.091 0.000 0.827 143 D CB -0.216 40.559 40.800 -0.043 0.000 0.966 143 D HN 0.321 nan 8.370 nan 0.000 0.456 144 A N 0.089 122.750 122.820 -0.265 0.000 1.883 144 A HA -0.252 4.064 4.320 -0.006 0.000 0.217 144 A C 2.236 179.847 177.584 0.045 0.000 1.186 144 A CA 1.633 53.567 52.037 -0.172 0.000 0.624 144 A CB -1.195 17.842 19.000 0.061 0.000 0.822 144 A HN 0.390 nan 8.150 nan 0.000 0.444 145 Y N 1.373 121.658 120.300 -0.026 0.000 2.097 145 Y HA -0.250 4.297 4.550 -0.006 0.000 0.282 145 Y C 2.147 178.021 175.900 -0.044 0.000 1.152 145 Y CA 2.290 60.382 58.100 -0.013 0.000 1.136 145 Y CB -0.299 38.163 38.460 0.003 0.000 0.975 145 Y HN 0.328 nan 8.280 nan 0.000 0.498 146 N N 0.394 119.080 118.700 -0.024 0.000 2.364 146 N HA -0.114 4.622 4.740 -0.006 0.000 0.183 146 N C 1.309 176.701 175.510 -0.197 0.000 1.022 146 N CA 1.310 54.286 53.050 -0.123 0.000 0.883 146 N CB -0.297 38.187 38.487 -0.005 0.000 0.965 146 N HN 0.433 nan 8.380 nan 0.000 0.438 147 L N -0.464 120.641 121.223 -0.197 0.000 2.629 147 L HA 0.213 4.549 4.340 -0.006 0.000 0.230 147 L C 1.045 177.717 176.870 -0.329 0.000 1.151 147 L CA -0.037 54.675 54.840 -0.214 0.000 0.924 147 L CB -0.206 41.750 42.059 -0.172 0.000 1.137 147 L HN 0.131 nan 8.230 nan 0.000 0.457 148 G N -0.983 107.626 108.800 -0.318 0.000 2.160 148 G HA2 -0.330 3.626 3.960 -0.006 0.000 0.251 148 G HA3 -0.330 3.626 3.960 -0.006 0.000 0.251 148 G C -0.054 174.639 174.900 -0.344 0.000 1.008 148 G CA -0.243 44.646 45.100 -0.353 0.000 0.724 148 G HN 0.302 nan 8.290 nan 0.000 0.514 149 Y N 0.967 121.188 120.300 -0.132 0.000 2.301 149 Y HA 0.415 4.961 4.550 -0.006 0.000 0.325 149 Y C 0.940 176.817 175.900 -0.039 0.000 1.203 149 Y CA -0.645 57.416 58.100 -0.065 0.000 1.255 149 Y CB 0.720 39.160 38.460 -0.032 0.000 1.232 149 Y HN 0.073 nan 8.280 nan 0.000 0.501 150 D N 3.005 123.489 120.400 0.141 0.000 2.382 150 D HA 0.258 4.895 4.640 -0.006 0.000 0.245 150 D C -0.465 175.895 176.300 0.099 0.000 1.120 150 D CA 0.401 54.457 54.000 0.094 0.000 0.890 150 D CB 1.029 41.867 40.800 0.063 0.000 1.201 150 D HN 0.352 nan 8.370 nan 0.000 0.433 151 I N 1.527 122.132 120.570 0.059 0.000 2.433 151 I HA 0.224 4.390 4.170 -0.006 0.000 0.292 151 I C 0.272 176.371 176.117 -0.029 0.000 1.001 151 I CA -0.622 60.685 61.300 0.010 0.000 1.119 151 I CB 1.747 39.744 38.000 -0.005 0.000 1.289 151 I HN 0.046 nan 8.210 nan 0.000 0.438 152 E N 6.158 126.325 120.200 -0.055 0.000 2.199 152 E HA 0.568 4.914 4.350 -0.006 0.000 0.269 152 E C -1.169 175.361 176.600 -0.117 0.000 0.899 152 E CA -0.800 55.557 56.400 -0.072 0.000 0.772 152 E CB 2.745 32.416 29.700 -0.049 0.000 1.155 152 E HN 0.315 nan 8.360 nan 0.000 0.408 153 I N 2.799 123.298 120.570 -0.119 0.000 2.389 153 I HA 0.181 4.347 4.170 -0.006 0.000 0.288 153 I C -0.136 175.942 176.117 -0.065 0.000 0.999 153 I CA -0.845 60.374 61.300 -0.135 0.000 1.129 153 I CB 1.522 39.428 38.000 -0.156 0.000 1.288 153 I HN 0.302 nan 8.210 nan 0.000 0.444 154 V N 7.399 127.277 119.914 -0.060 0.000 2.326 154 V HA 0.065 4.181 4.120 -0.006 0.000 0.249 154 V C 1.678 177.773 176.094 0.001 0.000 1.114 154 V CA -0.252 62.026 62.300 -0.038 0.000 1.028 154 V CB 0.232 32.022 31.823 -0.056 0.000 1.170 154 V HN 0.789 nan 8.190 nan 0.000 0.494 155 K N 6.284 126.697 120.400 0.022 0.000 2.044 155 K HA -0.132 4.184 4.320 -0.006 0.000 0.210 155 K C -0.512 176.145 176.600 0.095 0.000 1.049 155 K CA 1.788 58.119 56.287 0.073 0.000 0.927 155 K CB -0.429 32.103 32.500 0.054 0.000 0.713 155 K HN 0.576 nan 8.250 nan 0.000 0.443 156 P HA 0.027 nan 4.420 nan 0.000 0.245 156 P C -0.271 177.029 177.300 -0.001 0.000 1.212 156 P CA 0.772 63.890 63.100 0.030 0.000 0.774 156 P CB 0.410 32.118 31.700 0.013 0.000 0.999 157 A N -0.222 122.592 122.820 -0.011 0.000 2.589 157 A HA 0.413 4.730 4.320 -0.006 0.000 0.283 157 A C 0.510 178.066 177.584 -0.045 0.000 1.187 157 A CA -0.186 51.810 52.037 -0.068 0.000 0.957 157 A CB 0.074 19.011 19.000 -0.105 0.000 1.175 157 A HN 0.094 nan 8.150 nan 0.000 0.532 158 V N -3.677 116.265 119.914 0.046 0.000 2.769 158 V HA 0.993 5.109 4.120 -0.006 0.000 0.312 158 V C -0.382 175.789 176.094 0.128 0.000 1.061 158 V CA -0.536 61.830 62.300 0.110 0.000 0.931 158 V CB 1.244 33.178 31.823 0.184 0.000 1.010 158 V HN 0.973 nan 8.190 nan 0.000 0.433 159 A N 2.196 125.071 122.820 0.092 0.000 2.574 159 A HA 0.911 5.227 4.320 -0.006 0.000 0.297 159 A C -0.605 176.996 177.584 0.028 0.000 1.062 159 A CA -0.097 51.915 52.037 -0.042 0.000 0.686 159 A CB 1.919 20.881 19.000 -0.063 0.000 1.285 159 A HN 1.595 nan 8.150 nan 0.000 0.403 160 S N 0.254 115.941 115.700 -0.023 0.000 2.638 160 S HA 0.634 5.101 4.470 -0.006 0.000 0.302 160 S C 0.930 175.478 174.600 -0.086 0.000 1.096 160 S CA -0.597 57.617 58.200 0.023 0.000 0.953 160 S CB 0.865 64.154 63.200 0.148 0.000 1.107 160 S HN 0.581 nan 8.310 nan 0.000 0.503 161 I N 0.455 120.943 120.570 -0.136 0.000 2.226 161 I HA -0.040 4.126 4.170 -0.006 0.000 0.245 161 I C 0.006 175.773 176.117 -0.584 0.000 1.100 161 I CA 0.942 61.994 61.300 -0.415 0.000 1.374 161 I CB 0.044 37.739 38.000 -0.509 0.000 1.057 161 I HN 0.489 nan 8.210 nan 0.000 0.413 162 W N 1.338 122.650 121.300 0.021 0.000 2.529 162 W HA 0.305 4.963 4.660 -0.005 0.000 0.321 162 W C -1.548 175.002 176.519 0.052 0.000 1.047 162 W CA -1.866 55.494 57.345 0.025 0.000 1.216 162 W CB 0.244 29.715 29.460 0.018 0.000 1.357 162 W HN -0.236 nan 8.180 nan 0.000 0.489 163 P HA -0.244 nan 4.420 nan 0.000 0.220 163 P C 1.182 178.615 177.300 0.222 0.000 1.148 163 P CA 1.898 65.121 63.100 0.204 0.000 0.803 163 P CB 0.239 32.031 31.700 0.153 0.000 0.782 164 E N 0.014 120.337 120.200 0.204 0.000 2.208 164 E HA -0.145 4.201 4.350 -0.006 0.000 0.193 164 E C 1.297 177.993 176.600 0.160 0.000 0.988 164 E CA 0.947 57.436 56.400 0.147 0.000 0.828 164 E CB -0.990 28.764 29.700 0.090 0.000 0.763 164 E HN 0.183 nan 8.360 nan 0.000 0.478 165 N N 0.823 119.639 118.700 0.195 0.000 2.207 165 N HA -0.115 4.621 4.740 -0.006 0.000 0.182 165 N C 1.736 177.367 175.510 0.201 0.000 1.020 165 N CA 1.316 54.473 53.050 0.178 0.000 0.858 165 N CB -0.698 37.898 38.487 0.180 0.000 0.991 165 N HN 0.418 nan 8.380 nan 0.000 0.427 166 H N 0.938 120.074 119.070 0.109 0.000 2.387 166 H HA 0.024 4.576 4.556 -0.007 0.000 0.299 166 H C 1.662 177.012 175.328 0.038 0.000 1.090 166 H CA 1.624 57.716 56.048 0.073 0.000 1.332 166 H CB 0.200 30.002 29.762 0.067 0.000 1.386 166 H HN 0.068 nan 8.280 nan 0.000 0.516 167 Q N -0.453 119.366 119.800 0.033 0.000 2.079 167 Q HA -0.127 4.210 4.340 -0.006 0.000 0.200 167 Q C 2.294 178.246 176.000 -0.080 0.000 0.974 167 Q CA 1.276 57.048 55.803 -0.050 0.000 0.840 167 Q CB -0.678 28.086 28.738 0.043 0.000 0.898 167 Q HN 0.553 nan 8.270 nan 0.000 0.430 168 F N 1.377 121.258 119.950 -0.115 0.000 2.095 168 F HA -0.225 4.299 4.527 -0.005 0.000 0.298 168 F C 2.123 177.773 175.800 -0.250 0.000 1.104 168 F CA 1.701 59.617 58.000 -0.138 0.000 1.232 168 F CB -0.309 38.626 39.000 -0.108 0.000 0.987 168 F HN 0.047 nan 8.300 nan 0.000 0.475 169 A N 0.901 123.575 122.820 -0.243 0.000 1.877 169 A HA -0.133 4.183 4.320 -0.006 0.000 0.216 169 A C 2.311 179.142 177.584 -1.254 0.000 1.186 169 A CA 1.842 53.472 52.037 -0.678 0.000 0.620 169 A CB -1.257 17.507 19.000 -0.393 0.000 0.822 169 A HN 0.527 nan 8.150 nan 0.000 0.443 170 L N -0.723 120.058 121.223 -0.738 0.000 2.042 170 L HA -0.159 4.177 4.340 -0.006 0.000 0.210 170 L C 2.843 179.495 176.870 -0.364 0.000 1.076 170 L CA 1.205 55.775 54.840 -0.451 0.000 0.749 170 L CB -0.885 40.996 42.059 -0.298 0.000 0.893 170 L HN 0.506 nan 8.230 nan 0.000 0.432 171 G N -1.453 107.111 108.800 -0.393 0.000 2.418 171 G HA2 -0.328 3.628 3.960 -0.006 0.000 0.217 171 G HA3 -0.328 3.628 3.960 -0.006 0.000 0.217 171 G C 1.336 176.008 174.900 -0.379 0.000 1.158 171 G CA 0.947 45.852 45.100 -0.325 0.000 0.771 171 G HN 0.389 nan 8.290 nan 0.000 0.545 172 H N -0.009 118.634 119.070 -0.712 0.000 2.321 172 H HA -0.038 4.514 4.556 -0.006 0.000 0.300 172 H C 2.270 177.429 175.328 -0.282 0.000 1.087 172 H CA 1.606 57.287 56.048 -0.611 0.000 1.319 172 H CB -0.204 29.071 29.762 -0.813 0.000 1.379 172 H HN 0.291 nan 8.280 nan 0.000 0.501 173 F N 0.583 120.434 119.950 -0.166 0.000 2.095 173 F HA -0.106 4.418 4.527 -0.006 0.000 0.298 173 F C 2.780 178.472 175.800 -0.180 0.000 1.104 173 F CA 1.754 59.665 58.000 -0.148 0.000 1.232 173 F CB -1.360 37.589 39.000 -0.085 0.000 0.987 173 F HN 0.370 nan 8.300 nan 0.000 0.475 174 K N 0.298 120.700 120.400 0.003 0.000 2.044 174 K HA -0.041 4.275 4.320 -0.006 0.000 0.204 174 K C 1.738 178.277 176.600 -0.103 0.000 1.049 174 K CA 1.630 57.888 56.287 -0.049 0.000 0.945 174 K CB -1.087 31.376 32.500 -0.061 0.000 0.724 174 K HN 0.302 nan 8.250 nan 0.000 0.440 175 N N -0.417 118.186 118.700 -0.162 0.000 2.395 175 N HA -0.024 4.712 4.740 -0.006 0.000 0.175 175 N C 1.510 176.889 175.510 -0.220 0.000 1.029 175 N CA 1.609 54.560 53.050 -0.166 0.000 0.897 175 N CB 0.596 38.988 38.487 -0.158 0.000 0.991 175 N HN 0.498 nan 8.380 nan 0.000 0.441 176 T N 0.450 114.788 114.554 -0.361 0.000 3.056 176 T HA 0.293 4.639 4.350 -0.006 0.000 0.241 176 T C 1.852 176.247 174.700 -0.508 0.000 1.006 176 T CA 0.047 61.861 62.100 -0.476 0.000 1.115 176 T CB 0.461 68.831 68.868 -0.831 0.000 0.939 176 T HN 0.006 nan 8.240 nan 0.000 0.462 177 L N 0.663 121.613 121.223 -0.455 0.000 2.529 177 L HA 0.330 4.666 4.340 -0.006 0.000 0.223 177 L C 1.789 178.609 176.870 -0.083 0.000 1.113 177 L CA 0.303 54.900 54.840 -0.405 0.000 0.861 177 L CB -0.366 41.578 42.059 -0.192 0.000 1.012 177 L HN 0.488 nan 8.230 nan 0.000 0.461 178 G N 1.120 109.877 108.800 -0.072 0.000 2.198 178 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.260 178 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.260 178 G C 0.406 175.314 174.900 0.013 0.000 1.025 178 G CA 0.232 45.329 45.100 -0.005 0.000 0.769 178 G HN 0.510 nan 8.290 nan 0.000 0.507 179 A N -0.439 122.386 122.820 0.007 0.000 2.386 179 A HA 0.633 4.949 4.320 -0.006 0.000 0.248 179 A C 0.707 178.278 177.584 -0.022 0.000 1.082 179 A CA 0.445 52.481 52.037 -0.001 0.000 0.789 179 A CB 0.531 19.523 19.000 -0.014 0.000 1.025 179 A HN 0.606 nan 8.150 nan 0.000 0.490 180 K N 2.244 122.621 120.400 -0.039 0.000 2.211 180 K HA 0.463 4.779 4.320 -0.006 0.000 0.275 180 K C -1.189 175.365 176.600 -0.077 0.000 1.024 180 K CA -0.266 55.979 56.287 -0.070 0.000 0.887 180 K CB 0.349 32.809 32.500 -0.068 0.000 1.084 180 K HN 0.664 nan 8.250 nan 0.000 0.463 181 L N 5.661 126.827 121.223 -0.095 0.000 2.281 181 L HA 0.263 4.599 4.340 -0.006 0.000 0.285 181 L C 0.054 176.860 176.870 -0.107 0.000 1.074 181 L CA -0.793 54.000 54.840 -0.078 0.000 0.817 181 L CB 1.042 43.065 42.059 -0.061 0.000 1.168 181 L HN 0.429 nan 8.230 nan 0.000 0.434 182 V N -0.628 119.243 119.914 -0.073 0.000 2.960 182 V HA 0.640 4.757 4.120 -0.006 0.000 0.315 182 V C -0.527 175.545 176.094 -0.038 0.000 1.087 182 V CA -0.985 61.277 62.300 -0.064 0.000 0.982 182 V CB 1.996 33.786 31.823 -0.054 0.000 1.039 182 V HN 0.731 nan 8.190 nan 0.000 0.437 183 D N 1.346 121.731 120.400 -0.025 0.000 2.478 183 D HA 0.188 4.824 4.640 -0.006 0.000 0.269 183 D C 1.052 177.342 176.300 -0.017 0.000 1.232 183 D CA 0.005 53.999 54.000 -0.011 0.000 1.059 183 D CB 0.326 41.129 40.800 0.005 0.000 1.104 183 D HN 0.736 nan 8.370 nan 0.000 0.566 184 E N -0.298 119.893 120.200 -0.014 0.000 2.472 184 E HA -0.179 4.167 4.350 -0.006 0.000 0.200 184 E C 0.010 176.597 176.600 -0.022 0.000 1.046 184 E CA 0.591 56.977 56.400 -0.024 0.000 0.871 184 E CB -0.512 29.175 29.700 -0.022 0.000 0.806 184 E HN 0.373 nan 8.360 nan 0.000 0.533 185 N N 0.942 119.635 118.700 -0.011 0.000 2.270 185 N HA 0.144 4.880 4.740 -0.006 0.000 0.198 185 N C 0.469 175.974 175.510 -0.009 0.000 1.117 185 N CA 0.035 53.081 53.050 -0.007 0.000 0.845 185 N CB 0.501 38.990 38.487 0.004 0.000 0.980 185 N HN 0.138 nan 8.380 nan 0.000 0.486 186 L N -0.074 121.140 121.223 -0.016 0.000 4.001 186 L HA -0.245 4.092 4.340 -0.006 0.000 0.413 186 L C -0.667 176.199 176.870 -0.007 0.000 1.185 186 L CA 0.450 55.279 54.840 -0.018 0.000 0.963 186 L CB -1.609 40.437 42.059 -0.021 0.000 1.976 186 L HN 0.191 nan 8.230 nan 0.000 0.939 187 N N 1.049 119.751 118.700 0.003 0.000 2.430 187 N HA 0.237 4.973 4.740 -0.006 0.000 0.292 187 N C 0.077 175.587 175.510 0.000 0.000 1.051 187 N CA -0.368 52.696 53.050 0.024 0.000 0.917 187 N CB 1.481 39.998 38.487 0.049 0.000 1.164 187 N HN 0.221 nan 8.380 nan 0.000 0.484 188 E N 1.885 122.077 120.200 -0.013 0.000 2.414 188 E HA 0.041 4.387 4.350 -0.006 0.000 0.263 188 E C -0.579 175.864 176.600 -0.261 0.000 1.000 188 E CA -0.100 56.191 56.400 -0.181 0.000 0.914 188 E CB 0.564 30.098 29.700 -0.277 0.000 0.948 188 E HN 0.371 nan 8.360 nan 0.000 0.444 189 L N 4.657 125.668 121.223 -0.354 0.000 2.325 189 L HA 0.429 4.765 4.340 -0.006 0.000 0.279 189 L C -0.497 176.075 176.870 -0.497 0.000 1.054 189 L CA -0.475 54.222 54.840 -0.238 0.000 0.804 189 L CB 0.606 42.601 42.059 -0.107 0.000 1.200 189 L HN 0.557 nan 8.230 nan 0.000 0.436 190 F N 0.000 119.954 119.950 0.006 0.000 2.286 190 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 190 F CA 0.000 58.002 58.000 0.004 0.000 1.383 190 F CB 0.000 39.002 39.000 0.003 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574