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 1dam_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 GEIPWLAENP ENAATGKYIN 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 0.000 174.546 174.600 -0.089 0.000 1.055 1 S CA 0.000 58.209 58.200 0.016 0.000 1.107 1 S CB 0.000 63.215 63.200 0.026 0.000 0.593 2 K N 1.437 121.760 120.400 -0.129 0.000 2.401 2 K HA 0.430 4.753 4.320 0.007 0.000 0.278 2 K C -0.338 175.877 176.600 -0.642 0.000 1.018 2 K CA -0.091 55.949 56.287 -0.412 0.000 0.981 2 K CB 0.387 32.629 32.500 -0.431 0.000 0.933 2 K HN 0.690 nan 8.250 nan 0.000 0.477 3 R N 2.017 122.010 120.500 -0.845 0.000 2.621 3 R HA 0.447 4.791 4.340 0.007 0.000 0.284 3 R C -1.262 174.426 176.300 -1.021 0.000 0.998 3 R CA -0.739 54.925 56.100 -0.728 0.000 0.895 3 R CB 0.933 31.021 30.300 -0.353 0.000 1.195 3 R HN 0.437 nan 8.270 nan 0.000 0.450 4 Y N 1.131 121.267 120.300 -0.273 0.000 2.524 4 Y HA 0.490 5.044 4.550 0.007 0.000 0.347 4 Y C -0.996 174.931 175.900 0.045 0.000 1.005 4 Y CA -1.184 56.838 58.100 -0.131 0.000 1.025 4 Y CB 1.923 40.261 38.460 -0.204 0.000 1.275 4 Y HN 0.546 nan 8.280 nan 0.000 0.460 5 F N 2.566 122.596 119.950 0.133 0.000 2.427 5 F HA 0.720 5.252 4.527 0.007 0.000 0.346 5 F C -1.077 174.804 175.800 0.135 0.000 1.120 5 F CA -1.062 57.024 58.000 0.142 0.000 1.033 5 F CB 0.849 39.948 39.000 0.165 0.000 1.126 5 F HN 0.207 nan 8.300 nan 0.000 0.462 6 V N 5.962 125.595 119.914 -0.469 0.000 2.370 6 V HA 0.391 4.515 4.120 0.007 0.000 0.279 6 V C 0.126 175.946 176.094 -0.458 0.000 1.029 6 V CA -0.288 61.840 62.300 -0.287 0.000 0.870 6 V CB 1.148 32.870 31.823 -0.168 0.000 0.984 6 V HN 0.911 nan 8.190 nan 0.000 0.451 7 T N 3.358 117.859 114.554 -0.089 0.000 2.927 7 T HA 0.869 5.223 4.350 0.007 0.000 0.286 7 T C -0.026 174.699 174.700 0.042 0.000 1.040 7 T CA 0.095 62.218 62.100 0.039 0.000 1.010 7 T CB 1.861 70.977 68.868 0.412 0.000 1.177 7 T HN 0.931 nan 8.240 nan 0.000 0.546 8 G N -0.244 108.592 108.800 0.060 0.000 2.694 8 G HA2 0.464 4.428 3.960 0.007 0.000 0.290 8 G HA3 0.464 4.428 3.960 0.007 0.000 0.290 8 G C 0.773 175.706 174.900 0.055 0.000 1.386 8 G CA 0.042 45.173 45.100 0.052 0.000 0.872 8 G HN 0.782 nan 8.290 nan 0.000 0.475 9 T N -2.402 112.185 114.554 0.054 0.000 3.072 9 T HA 0.197 4.551 4.350 0.007 0.000 0.266 9 T C 0.411 175.092 174.700 -0.032 0.000 1.127 9 T CA 1.402 63.530 62.100 0.047 0.000 1.107 9 T CB -0.003 68.934 68.868 0.115 0.000 0.910 9 T HN 0.585 nan 8.240 nan 0.000 0.513 10 D N -1.207 119.189 120.400 -0.007 0.000 2.890 10 D HA 0.210 4.854 4.640 0.007 0.000 0.306 10 D C -1.185 175.120 176.300 0.009 0.000 1.280 10 D CA -0.482 53.500 54.000 -0.031 0.000 0.742 10 D CB 1.059 41.828 40.800 -0.051 0.000 1.266 10 D HN -0.038 nan 8.370 nan 0.000 0.433 11 T N -0.025 114.536 114.554 0.011 0.000 2.868 11 T HA 0.343 4.697 4.350 0.007 0.000 0.292 11 T C 0.127 174.844 174.700 0.029 0.000 1.028 11 T CA 0.938 63.051 62.100 0.022 0.000 1.059 11 T CB 0.279 69.162 68.868 0.026 0.000 0.991 11 T HN 0.490 nan 8.240 nan 0.000 0.531 12 E N 0.178 120.397 120.200 0.032 0.000 2.389 12 E HA -0.164 4.190 4.350 0.007 0.000 0.243 12 E C 0.471 177.100 176.600 0.048 0.000 1.154 12 E CA 0.568 56.991 56.400 0.039 0.000 0.723 12 E CB -1.324 28.400 29.700 0.040 0.000 1.261 12 E HN 0.556 nan 8.360 nan 0.000 0.390 13 V N -4.312 115.631 119.914 0.048 0.000 3.604 13 V HA 0.572 4.696 4.120 0.007 0.000 0.277 13 V C 1.119 177.251 176.094 0.064 0.000 1.399 13 V CA 0.952 63.289 62.300 0.062 0.000 1.034 13 V CB 1.147 33.011 31.823 0.069 0.000 0.824 13 V HN 0.606 nan 8.190 nan 0.000 0.439 14 G N 0.743 109.573 108.800 0.050 0.000 2.147 14 G HA2 -0.170 3.794 3.960 0.007 0.000 0.128 14 G HA3 -0.170 3.794 3.960 0.007 0.000 0.128 14 G C 0.551 175.471 174.900 0.033 0.000 1.026 14 G CA 0.219 45.346 45.100 0.046 0.000 0.693 14 G HN 0.371 nan 8.290 nan 0.000 0.499 15 K N -0.205 120.206 120.400 0.019 0.000 2.074 15 K HA -0.105 4.219 4.320 0.007 0.000 0.209 15 K C 2.530 179.128 176.600 -0.005 0.000 1.048 15 K CA 2.005 58.288 56.287 -0.007 0.000 0.926 15 K CB -0.204 32.270 32.500 -0.042 0.000 0.713 15 K HN 0.357 nan 8.250 nan 0.000 0.444 16 T N 0.905 115.461 114.554 0.004 0.000 2.770 16 T HA -0.082 4.272 4.350 0.007 0.000 0.263 16 T C 2.053 176.767 174.700 0.024 0.000 1.039 16 T CA 1.040 63.148 62.100 0.013 0.000 1.142 16 T CB -0.142 68.737 68.868 0.019 0.000 0.868 16 T HN -0.064 nan 8.240 nan 0.000 0.435 17 V N 1.826 121.755 119.914 0.025 0.000 2.295 17 V HA -0.183 3.941 4.120 0.007 0.000 0.246 17 V C 2.896 179.010 176.094 0.034 0.000 1.049 17 V CA 1.820 64.136 62.300 0.027 0.000 1.024 17 V CB -1.171 30.665 31.823 0.023 0.000 0.648 17 V HN 0.530 nan 8.190 nan 0.000 0.447 18 A N -0.752 122.088 122.820 0.034 0.000 1.933 18 A HA -0.202 4.122 4.320 0.007 0.000 0.218 18 A C 2.476 180.086 177.584 0.044 0.000 1.175 18 A CA 2.175 54.234 52.037 0.037 0.000 0.628 18 A CB -0.631 18.391 19.000 0.036 0.000 0.814 18 A HN 0.505 nan 8.150 nan 0.000 0.444 19 S N -0.889 114.836 115.700 0.041 0.000 2.368 19 S HA -0.189 4.285 4.470 0.007 0.000 0.225 19 S C 1.940 176.587 174.600 0.078 0.000 1.030 19 S CA 1.400 59.637 58.200 0.061 0.000 0.999 19 S CB -0.652 62.571 63.200 0.039 0.000 0.844 19 S HN 0.740 nan 8.310 nan 0.000 0.459 20 C N 1.746 121.081 119.300 0.057 0.000 2.429 20 C HA -0.020 4.444 4.460 0.007 0.000 0.277 20 C C 3.023 178.037 174.990 0.040 0.000 1.262 20 C CA 0.461 59.509 59.018 0.051 0.000 1.733 20 C CB -1.581 26.183 27.740 0.040 0.000 2.010 20 C HN 0.673 nan 8.230 nan 0.000 0.483 21 A N 0.283 123.129 122.820 0.044 0.000 1.902 21 A HA -0.100 4.224 4.320 0.007 0.000 0.217 21 A C 2.130 179.719 177.584 0.009 0.000 1.181 21 A CA 1.442 53.502 52.037 0.038 0.000 0.623 21 A CB -0.582 18.459 19.000 0.069 0.000 0.818 21 A HN 0.605 nan 8.150 nan 0.000 0.443 22 L N -0.818 120.425 121.223 0.034 0.000 2.017 22 L HA -0.177 4.167 4.340 0.007 0.000 0.208 22 L C 2.615 179.442 176.870 -0.071 0.000 1.073 22 L CA 1.150 56.013 54.840 0.038 0.000 0.745 22 L CB -0.467 41.694 42.059 0.169 0.000 0.894 22 L HN 0.378 nan 8.230 nan 0.000 0.432 23 L N -0.870 120.368 121.223 0.024 0.000 2.046 23 L HA -0.270 4.074 4.340 0.007 0.000 0.208 23 L C 2.725 179.517 176.870 -0.130 0.000 1.077 23 L CA 1.389 56.208 54.840 -0.034 0.000 0.747 23 L CB -0.423 41.693 42.059 0.096 0.000 0.896 23 L HN 0.335 nan 8.230 nan 0.000 0.432 24 Q N -0.637 119.119 119.800 -0.075 0.000 2.084 24 Q HA -0.219 4.124 4.340 0.007 0.000 0.202 24 Q C 2.405 178.330 176.000 -0.125 0.000 0.978 24 Q CA 1.656 57.412 55.803 -0.078 0.000 0.844 24 Q CB -0.285 28.427 28.738 -0.045 0.000 0.898 24 Q HN 0.582 nan 8.270 nan 0.000 0.426 25 A N 1.025 123.754 122.820 -0.152 0.000 1.902 25 A HA -0.133 4.191 4.320 0.007 0.000 0.217 25 A C 2.289 179.726 177.584 -0.245 0.000 1.181 25 A CA 1.612 53.547 52.037 -0.170 0.000 0.623 25 A CB -0.797 18.114 19.000 -0.148 0.000 0.818 25 A HN 0.407 nan 8.150 nan 0.000 0.443 26 A N -0.106 122.433 122.820 -0.469 0.000 1.902 26 A HA -0.163 4.161 4.320 0.007 0.000 0.217 26 A C 2.136 179.570 177.584 -0.250 0.000 1.181 26 A CA 1.993 53.633 52.037 -0.663 0.000 0.623 26 A CB -0.467 17.459 19.000 -1.790 0.000 0.818 26 A HN 0.584 nan 8.150 nan 0.000 0.443 27 K N -0.120 120.162 120.400 -0.197 0.000 2.032 27 K HA -0.117 4.207 4.320 0.007 0.000 0.209 27 K C 2.112 178.668 176.600 -0.074 0.000 1.048 27 K CA 1.370 57.608 56.287 -0.082 0.000 0.927 27 K CB -0.390 32.075 32.500 -0.058 0.000 0.712 27 K HN 0.329 nan 8.250 nan 0.000 0.441 28 A N 1.014 123.779 122.820 -0.092 0.000 1.940 28 A HA -0.113 4.211 4.320 0.007 0.000 0.219 28 A C 2.253 179.790 177.584 -0.078 0.000 1.176 28 A CA 1.900 53.889 52.037 -0.080 0.000 0.631 28 A CB -0.729 18.219 19.000 -0.087 0.000 0.814 28 A HN 0.518 nan 8.150 nan 0.000 0.446 29 A N -2.131 120.642 122.820 -0.077 0.000 2.168 29 A HA 0.381 4.705 4.320 0.007 0.000 0.215 29 A C 1.836 179.317 177.584 -0.171 0.000 1.152 29 A CA 1.369 53.357 52.037 -0.082 0.000 0.716 29 A CB -0.793 18.212 19.000 0.009 0.000 0.794 29 A HN 1.919 nan 8.150 nan 0.000 0.465 30 G N -2.938 105.778 108.800 -0.139 0.000 2.163 30 G HA2 -0.236 3.728 3.960 0.007 0.000 0.213 30 G HA3 -0.236 3.728 3.960 0.007 0.000 0.213 30 G C -0.036 174.761 174.900 -0.172 0.000 0.991 30 G CA 0.050 45.055 45.100 -0.158 0.000 0.653 30 G HN 0.373 nan 8.290 nan 0.000 0.518 31 Y N 0.343 120.595 120.300 -0.079 0.000 2.314 31 Y HA 0.559 5.113 4.550 0.007 0.000 0.334 31 Y C 1.509 177.414 175.900 0.008 0.000 1.266 31 Y CA -0.200 57.888 58.100 -0.020 0.000 1.391 31 Y CB 0.561 38.980 38.460 -0.067 0.000 1.306 31 Y HN 0.056 nan 8.280 nan 0.000 0.558 32 R N 1.500 122.153 120.500 0.254 0.000 2.296 32 R HA 0.210 4.554 4.340 0.007 0.000 0.327 32 R C -0.282 176.153 176.300 0.224 0.000 1.137 32 R CA -0.376 55.828 56.100 0.174 0.000 1.020 32 R CB 0.085 30.466 30.300 0.136 0.000 1.110 32 R HN 0.704 nan 8.270 nan 0.000 0.499 33 T N -0.828 113.842 114.554 0.193 0.000 2.934 33 T HA 0.780 5.134 4.350 0.007 0.000 0.283 33 T C -0.053 174.765 174.700 0.197 0.000 1.005 33 T CA -0.837 61.412 62.100 0.248 0.000 1.041 33 T CB 2.022 71.008 68.868 0.196 0.000 1.042 33 T HN 0.464 nan 8.240 nan 0.000 0.505 34 A N 0.744 123.704 122.820 0.233 0.000 2.488 34 A HA 0.815 5.139 4.320 0.007 0.000 0.298 34 A C -0.097 177.609 177.584 0.202 0.000 1.044 34 A CA -0.624 51.515 52.037 0.169 0.000 0.693 34 A CB 1.440 20.507 19.000 0.112 0.000 1.272 34 A HN 1.353 nan 8.150 nan 0.000 0.402 35 G N -0.133 108.773 108.800 0.177 0.000 2.400 35 G HA2 0.572 4.536 3.960 0.007 0.000 0.333 35 G HA3 0.572 4.536 3.960 0.007 0.000 0.333 35 G C -1.563 173.473 174.900 0.227 0.000 1.143 35 G CA -0.386 44.826 45.100 0.187 0.000 0.914 35 G HN 0.938 nan 8.290 nan 0.000 0.480 36 Y N 1.021 121.357 120.300 0.060 0.000 2.354 36 Y HA 0.600 5.154 4.550 0.007 0.000 0.330 36 Y C -0.482 175.451 175.900 0.055 0.000 1.011 36 Y CA -1.786 56.346 58.100 0.053 0.000 1.099 36 Y CB 2.452 40.973 38.460 0.100 0.000 1.179 36 Y HN 0.449 nan 8.280 nan 0.000 0.442 37 K N 9.097 129.360 120.400 -0.229 0.000 2.562 37 K HA 0.459 4.783 4.320 0.007 0.000 0.206 37 K C -2.393 173.970 176.600 -0.394 0.000 1.033 37 K CA -2.150 53.997 56.287 -0.234 0.000 1.029 37 K CB 1.003 33.446 32.500 -0.096 0.000 1.393 37 K HN 0.276 nan 8.250 nan 0.000 0.539 38 P HA -0.147 nan 4.420 nan 0.000 0.215 38 P C -0.130 177.081 177.300 -0.150 0.000 1.153 38 P CA 0.663 63.404 63.100 -0.599 0.000 0.853 38 P CB 0.286 31.561 31.700 -0.708 0.000 0.788 39 V N -0.132 119.761 119.914 -0.034 0.000 2.487 39 V HA 0.682 4.806 4.120 0.007 0.000 0.298 39 V C -0.158 176.025 176.094 0.149 0.000 1.028 39 V CA -0.777 61.573 62.300 0.083 0.000 0.860 39 V CB 1.477 33.278 31.823 -0.036 0.000 0.991 39 V HN 0.166 nan 8.190 nan 0.000 0.427 40 A N 3.740 126.667 122.820 0.178 0.000 2.486 40 A HA 0.956 5.280 4.320 0.007 0.000 0.300 40 A C -0.420 177.320 177.584 0.259 0.000 1.048 40 A CA -0.362 51.779 52.037 0.173 0.000 0.696 40 A CB 2.147 21.215 19.000 0.114 0.000 1.278 40 A HN 1.113 nan 8.150 nan 0.000 0.405 41 S N 0.352 116.181 115.700 0.215 0.000 2.548 41 S HA 0.819 5.293 4.470 0.007 0.000 0.286 41 S C 0.075 174.757 174.600 0.136 0.000 1.098 41 S CA -0.092 58.242 58.200 0.224 0.000 0.930 41 S CB 1.465 64.772 63.200 0.178 0.000 1.070 41 S HN 2.694 nan 8.310 nan 0.000 0.480 42 G N 1.374 110.247 108.800 0.122 0.000 2.956 42 G HA2 0.088 4.052 3.960 0.007 0.000 0.263 42 G HA3 0.088 4.052 3.960 0.007 0.000 0.263 42 G C -0.387 174.559 174.900 0.076 0.000 1.090 42 G CA -0.285 44.863 45.100 0.081 0.000 1.185 42 G HN 1.067 nan 8.290 nan 0.000 0.566 43 S N 0.465 116.208 115.700 0.072 0.000 2.570 43 S HA 0.737 5.211 4.470 0.007 0.000 0.286 43 S C -0.421 174.194 174.600 0.025 0.000 1.099 43 S CA -1.010 57.220 58.200 0.051 0.000 0.913 43 S CB 2.459 65.694 63.200 0.059 0.000 1.085 43 S HN 0.459 nan 8.310 nan 0.000 0.480 44 E N 1.952 122.153 120.200 0.002 0.000 2.242 44 E HA 0.232 4.586 4.350 0.007 0.000 0.275 44 E C -0.446 176.134 176.600 -0.032 0.000 1.002 44 E CA -0.636 55.758 56.400 -0.011 0.000 0.841 44 E CB 1.269 30.961 29.700 -0.014 0.000 1.109 44 E HN 0.590 nan 8.360 nan 0.000 0.394 45 K N 0.169 120.554 120.400 -0.024 0.000 2.298 45 K HA 0.307 4.631 4.320 0.007 0.000 0.280 45 K C 0.013 176.586 176.600 -0.045 0.000 1.032 45 K CA -0.379 55.889 56.287 -0.033 0.000 0.958 45 K CB 0.650 33.139 32.500 -0.019 0.000 0.978 45 K HN 0.483 nan 8.250 nan 0.000 0.472 46 T N -1.283 113.235 114.554 -0.059 0.000 2.838 46 T HA 0.349 4.703 4.350 0.007 0.000 0.292 46 T C -2.169 172.500 174.700 -0.052 0.000 1.113 46 T CA -1.698 60.365 62.100 -0.062 0.000 1.008 46 T CB 1.461 70.275 68.868 -0.090 0.000 1.259 46 T HN 0.321 nan 8.240 nan 0.000 0.520 47 P HA 0.065 nan 4.420 nan 0.000 0.222 47 P C 0.906 178.183 177.300 -0.038 0.000 1.147 47 P CA 0.813 63.893 63.100 -0.035 0.000 0.790 47 P CB 0.136 31.819 31.700 -0.028 0.000 0.780 48 E N -0.830 119.338 120.200 -0.054 0.000 2.479 48 E HA 0.288 4.642 4.350 0.007 0.000 0.193 48 E C 0.988 177.550 176.600 -0.063 0.000 1.049 48 E CA 0.381 56.748 56.400 -0.055 0.000 0.870 48 E CB 0.194 29.855 29.700 -0.066 0.000 0.944 48 E HN 0.183 nan 8.360 nan 0.000 0.492 49 G N 1.032 109.791 108.800 -0.070 0.000 2.373 49 G HA2 -0.152 3.812 3.960 0.007 0.000 0.634 49 G HA3 -0.152 3.812 3.960 0.007 0.000 0.634 49 G C -0.812 174.029 174.900 -0.099 0.000 1.267 49 G CA -1.030 44.030 45.100 -0.067 0.000 1.008 49 G HN 0.054 nan 8.290 nan 0.000 0.497 50 L N 0.519 121.694 121.223 -0.080 0.000 2.456 50 L HA 0.507 4.851 4.340 0.007 0.000 0.272 50 L C 0.704 177.474 176.870 -0.168 0.000 1.189 50 L CA -0.247 54.543 54.840 -0.083 0.000 0.846 50 L CB 0.404 42.442 42.059 -0.035 0.000 1.111 50 L HN 0.428 nan 8.230 nan 0.000 0.475 51 R N 2.264 122.655 120.500 -0.182 0.000 2.532 51 R HA 0.297 4.641 4.340 0.007 0.000 0.297 51 R C -1.006 175.259 176.300 -0.058 0.000 0.984 51 R CA -0.916 54.989 56.100 -0.324 0.000 0.884 51 R CB 1.640 31.694 30.300 -0.410 0.000 1.182 51 R HN 0.565 nan 8.270 nan 0.000 0.442 52 N N -0.356 118.420 118.700 0.128 0.000 2.473 52 N HA 0.024 4.768 4.740 0.007 0.000 0.291 52 N C 1.156 176.749 175.510 0.139 0.000 1.083 52 N CA -0.100 53.034 53.050 0.139 0.000 0.951 52 N CB 1.278 39.868 38.487 0.173 0.000 1.164 52 N HN 0.497 nan 8.380 nan 0.000 0.480 53 S N 2.126 117.878 115.700 0.086 0.000 2.382 53 S HA -0.156 4.318 4.470 0.007 0.000 0.228 53 S C 0.963 175.611 174.600 0.080 0.000 1.027 53 S CA 1.157 59.401 58.200 0.073 0.000 0.991 53 S CB -0.288 62.941 63.200 0.048 0.000 0.823 53 S HN 0.656 nan 8.310 nan 0.000 0.469 54 D N 2.574 123.020 120.400 0.076 0.000 2.097 54 D HA 0.083 4.727 4.640 0.007 0.000 0.195 54 D C 2.338 178.680 176.300 0.070 0.000 0.989 54 D CA 1.525 55.561 54.000 0.059 0.000 0.827 54 D CB -0.820 40.005 40.800 0.041 0.000 0.966 54 D HN 0.559 nan 8.370 nan 0.000 0.456 55 A N 0.574 123.452 122.820 0.097 0.000 1.902 55 A HA -0.128 4.196 4.320 0.007 0.000 0.217 55 A C 2.335 180.004 177.584 0.142 0.000 1.181 55 A CA 0.955 53.038 52.037 0.078 0.000 0.623 55 A CB -0.790 18.234 19.000 0.039 0.000 0.818 55 A HN 0.215 nan 8.150 nan 0.000 0.443 56 L N -0.921 120.431 121.223 0.215 0.000 2.083 56 L HA -0.198 4.146 4.340 0.007 0.000 0.209 56 L C 3.101 180.035 176.870 0.107 0.000 1.083 56 L CA 1.041 55.989 54.840 0.180 0.000 0.752 56 L CB -0.591 41.548 42.059 0.134 0.000 0.899 56 L HN 0.453 nan 8.230 nan 0.000 0.433 57 A N 0.197 123.067 122.820 0.083 0.000 1.902 57 A HA -0.148 4.176 4.320 0.007 0.000 0.217 57 A C 2.247 179.868 177.584 0.063 0.000 1.181 57 A CA 1.317 53.390 52.037 0.061 0.000 0.623 57 A CB -0.613 18.417 19.000 0.049 0.000 0.818 57 A HN 0.348 nan 8.150 nan 0.000 0.443 58 L N -0.966 120.297 121.223 0.066 0.000 2.056 58 L HA -0.230 4.114 4.340 0.007 0.000 0.207 58 L C 2.913 179.829 176.870 0.077 0.000 1.078 58 L CA 1.815 56.698 54.840 0.071 0.000 0.749 58 L CB -0.645 41.453 42.059 0.066 0.000 0.901 58 L HN 0.601 nan 8.230 nan 0.000 0.433 59 Q N 1.010 120.855 119.800 0.076 0.000 2.061 59 Q HA -0.241 4.103 4.340 0.007 0.000 0.204 59 Q C 2.337 178.381 176.000 0.074 0.000 0.984 59 Q CA 2.052 57.903 55.803 0.079 0.000 0.846 59 Q CB -0.004 28.798 28.738 0.106 0.000 0.902 59 Q HN 0.525 nan 8.270 nan 0.000 0.421 60 R N -0.692 119.850 120.500 0.070 0.000 2.189 60 R HA 0.006 4.350 4.340 0.007 0.000 0.218 60 R C 1.118 177.446 176.300 0.047 0.000 1.074 60 R CA 1.273 57.405 56.100 0.054 0.000 0.991 60 R CB -0.227 30.102 30.300 0.047 0.000 0.883 60 R HN 0.217 nan 8.270 nan 0.000 0.457 61 N N 0.820 119.551 118.700 0.052 0.000 2.336 61 N HA 0.072 4.816 4.740 0.007 0.000 0.189 61 N C -0.503 175.040 175.510 0.056 0.000 1.113 61 N CA 0.110 53.188 53.050 0.047 0.000 0.858 61 N CB 0.626 39.141 38.487 0.047 0.000 0.970 61 N HN 0.135 nan 8.380 nan 0.000 0.471 62 S N -0.020 115.721 115.700 0.068 0.000 2.584 62 S HA 0.081 4.555 4.470 0.007 0.000 0.273 62 S C 1.504 176.141 174.600 0.061 0.000 1.311 62 S CA -0.634 57.614 58.200 0.081 0.000 1.034 62 S CB 1.694 64.948 63.200 0.090 0.000 0.939 62 S HN 0.330 nan 8.310 nan 0.000 0.513 63 S N 2.215 117.953 115.700 0.063 0.000 2.414 63 S HA 0.073 4.547 4.470 0.007 0.000 0.227 63 S C 0.573 175.202 174.600 0.047 0.000 1.022 63 S CA 0.292 58.519 58.200 0.046 0.000 0.958 63 S CB -0.544 62.682 63.200 0.043 0.000 0.797 63 S HN 0.542 nan 8.310 nan 0.000 0.493 64 L N 1.928 123.187 121.223 0.060 0.000 2.418 64 L HA 0.289 4.633 4.340 0.007 0.000 0.265 64 L C 0.458 177.356 176.870 0.048 0.000 1.143 64 L CA -0.511 54.360 54.840 0.052 0.000 0.809 64 L CB 0.481 42.575 42.059 0.058 0.000 1.124 64 L HN 0.221 nan 8.230 nan 0.000 0.456 65 Q N 3.665 123.490 119.800 0.041 0.000 2.337 65 Q HA 0.415 4.759 4.340 0.007 0.000 0.255 65 Q C -1.024 175.002 176.000 0.042 0.000 0.997 65 Q CA -0.061 55.767 55.803 0.041 0.000 0.925 65 Q CB 1.239 29.998 28.738 0.034 0.000 1.212 65 Q HN 0.455 nan 8.270 nan 0.000 0.436 66 L N 2.380 123.633 121.223 0.049 0.000 2.334 66 L HA 0.373 4.717 4.340 0.007 0.000 0.276 66 L C 0.071 176.973 176.870 0.054 0.000 1.014 66 L CA -1.016 53.851 54.840 0.046 0.000 0.815 66 L CB 1.614 43.700 42.059 0.046 0.000 1.268 66 L HN 0.413 nan 8.230 nan 0.000 0.428 67 D N 0.641 121.070 120.400 0.048 0.000 2.399 67 D HA -0.063 4.581 4.640 0.007 0.000 0.241 67 D C 0.546 176.895 176.300 0.081 0.000 1.133 67 D CA 0.064 54.105 54.000 0.068 0.000 0.890 67 D CB 1.161 41.992 40.800 0.052 0.000 1.201 67 D HN 0.458 nan 8.370 nan 0.000 0.432 68 Y N 2.139 122.451 120.300 0.020 0.000 2.114 68 Y HA -0.280 4.274 4.550 0.006 0.000 0.282 68 Y C 2.243 178.155 175.900 0.020 0.000 1.165 68 Y CA 2.392 60.504 58.100 0.020 0.000 1.148 68 Y CB -0.215 38.249 38.460 0.007 0.000 0.972 68 Y HN 0.495 nan 8.280 nan 0.000 0.504 69 A N -1.040 121.817 122.820 0.062 0.000 2.024 69 A HA -0.184 4.140 4.320 0.007 0.000 0.220 69 A C 2.148 179.686 177.584 -0.078 0.000 1.164 69 A CA 2.121 54.140 52.037 -0.031 0.000 0.643 69 A CB -1.192 17.825 19.000 0.029 0.000 0.806 69 A HN 0.547 nan 8.150 nan 0.000 0.451 70 T N -0.818 113.711 114.554 -0.042 0.000 2.904 70 T HA -0.042 4.312 4.350 0.007 0.000 0.267 70 T C 1.765 176.496 174.700 0.052 0.000 1.059 70 T CA 1.398 63.496 62.100 -0.003 0.000 1.137 70 T CB -0.141 68.725 68.868 -0.003 0.000 0.879 70 T HN 0.189 nan 8.240 nan 0.000 0.467 71 V N 1.386 121.271 119.914 -0.048 0.000 2.535 71 V HA 0.122 4.246 4.120 0.007 0.000 0.246 71 V C 0.898 176.934 176.094 -0.096 0.000 1.045 71 V CA 0.880 63.176 62.300 -0.007 0.000 1.058 71 V CB -0.302 31.444 31.823 -0.128 0.000 0.689 71 V HN 0.440 nan 8.190 nan 0.000 0.461 72 N N -0.333 118.158 118.700 -0.349 0.000 2.675 72 N HA 0.282 5.026 4.740 0.007 0.000 0.254 72 N C -2.201 173.165 175.510 -0.241 0.000 1.224 72 N CA -1.407 51.441 53.050 -0.337 0.000 0.777 72 N CB 1.827 40.048 38.487 -0.443 0.000 1.256 72 N HN -0.072 nan 8.380 nan 0.000 0.531 73 P HA -0.045 nan 4.420 nan 0.000 0.217 73 P C -0.592 176.480 177.300 -0.380 0.000 1.150 73 P CA 1.302 64.241 63.100 -0.267 0.000 0.832 73 P CB 0.057 31.569 31.700 -0.314 0.000 0.787 74 Y N -0.445 119.758 120.300 -0.161 0.000 2.402 74 Y HA 0.367 4.921 4.550 0.006 0.000 0.332 74 Y C 0.151 175.845 175.900 -0.343 0.000 0.960 74 Y CA -0.516 57.421 58.100 -0.271 0.000 1.228 74 Y CB 0.501 38.858 38.460 -0.171 0.000 1.120 74 Y HN -0.309 nan 8.280 nan 0.000 0.491 75 T N 4.556 118.918 114.554 -0.320 0.000 2.786 75 T HA 0.563 4.917 4.350 0.007 0.000 0.283 75 T C -0.829 173.606 174.700 -0.443 0.000 0.992 75 T CA -0.610 61.355 62.100 -0.225 0.000 0.954 75 T CB 0.329 69.195 68.868 -0.005 0.000 0.934 75 T HN 0.125 nan 8.240 nan 0.000 0.440 76 F N 0.904 120.902 119.950 0.080 0.000 2.480 76 F HA 0.631 5.162 4.527 0.006 0.000 0.329 76 F C 1.276 177.100 175.800 0.039 0.000 1.091 76 F CA -1.335 56.695 58.000 0.051 0.000 0.972 76 F CB 1.339 40.358 39.000 0.032 0.000 1.150 76 F HN 0.653 nan 8.300 nan 0.000 0.467 77 A N 1.126 124.068 122.820 0.203 0.000 1.872 77 A HA -0.086 4.238 4.320 0.007 0.000 0.214 77 A C 0.933 178.579 177.584 0.104 0.000 1.187 77 A CA 0.774 52.880 52.037 0.115 0.000 0.614 77 A CB -0.507 18.541 19.000 0.080 0.000 0.826 77 A HN 0.746 nan 8.150 nan 0.000 0.442 78 E N 1.255 121.518 120.200 0.105 0.000 2.289 78 E HA 0.168 4.522 4.350 0.007 0.000 0.278 78 E C -2.292 174.342 176.600 0.058 0.000 1.032 78 E CA -2.273 54.162 56.400 0.058 0.000 0.854 78 E CB 0.830 30.545 29.700 0.025 0.000 1.046 78 E HN 0.171 nan 8.360 nan 0.000 0.409 79 P HA 0.030 nan 4.420 nan 0.000 0.225 79 P C -0.540 176.774 177.300 0.023 0.000 1.768 79 P CA 0.115 63.242 63.100 0.045 0.000 0.943 79 P CB 0.183 31.907 31.700 0.041 0.000 1.936 80 T N -0.815 113.739 114.554 0.001 0.000 2.841 80 T HA 0.336 4.690 4.350 0.007 0.000 0.276 80 T C -0.276 174.407 174.700 -0.029 0.000 1.003 80 T CA -0.568 61.519 62.100 -0.022 0.000 0.995 80 T CB 1.157 69.992 68.868 -0.056 0.000 1.260 80 T HN -0.034 nan 8.240 nan 0.000 0.581 81 S N 1.561 117.247 115.700 -0.023 0.000 2.552 81 S HA 0.179 4.653 4.470 0.007 0.000 0.289 81 S C -1.585 172.982 174.600 -0.054 0.000 1.304 81 S CA -0.974 57.247 58.200 0.035 0.000 1.063 81 S CB 0.461 63.768 63.200 0.178 0.000 0.848 81 S HN 0.485 nan 8.310 nan 0.000 0.499 82 P HA -0.219 nan 4.420 nan 0.000 0.216 82 P C 1.407 178.550 177.300 -0.262 0.000 1.157 82 P CA 1.633 64.615 63.100 -0.198 0.000 0.880 82 P CB -0.205 31.443 31.700 -0.088 0.000 0.791 83 H N -0.588 118.347 119.070 -0.225 0.000 2.387 83 H HA -0.087 4.473 4.556 0.006 0.000 0.299 83 H C 1.871 177.083 175.328 -0.194 0.000 1.099 83 H CA 1.323 57.255 56.048 -0.193 0.000 1.315 83 H CB -1.465 28.223 29.762 -0.124 0.000 1.380 83 H HN 0.165 nan 8.280 nan 0.000 0.513 84 I N 0.246 120.354 120.570 -0.769 0.000 2.163 84 I HA -0.207 3.967 4.170 0.007 0.000 0.240 84 I C 2.681 178.580 176.117 -0.363 0.000 1.081 84 I CA 1.225 62.177 61.300 -0.580 0.000 1.353 84 I CB -0.219 37.483 38.000 -0.496 0.000 1.054 84 I HN 0.179 nan 8.210 nan 0.000 0.407 85 I N -0.045 120.291 120.570 -0.390 0.000 2.439 85 I HA -0.227 3.947 4.170 0.007 0.000 0.251 85 I C 2.627 178.463 176.117 -0.469 0.000 1.139 85 I CA 1.309 62.384 61.300 -0.375 0.000 1.438 85 I CB -0.347 37.434 38.000 -0.364 0.000 1.085 85 I HN 0.155 nan 8.210 nan 0.000 0.427 86 S N 0.435 115.741 115.700 -0.656 0.000 2.356 86 S HA -0.147 4.327 4.470 0.007 0.000 0.223 86 S C 2.313 176.823 174.600 -0.150 0.000 1.032 86 S CA 1.377 59.326 58.200 -0.419 0.000 1.005 86 S CB -0.575 62.408 63.200 -0.363 0.000 0.867 86 S HN 0.566 nan 8.310 nan 0.000 0.449 87 A N 0.522 123.244 122.820 -0.163 0.000 1.898 87 A HA -0.062 4.262 4.320 0.007 0.000 0.216 87 A C 2.162 179.703 177.584 -0.071 0.000 1.181 87 A CA 1.808 53.789 52.037 -0.093 0.000 0.620 87 A CB -0.990 17.950 19.000 -0.099 0.000 0.819 87 A HN 0.646 nan 8.150 nan 0.000 0.442 88 Q N -0.203 119.540 119.800 -0.095 0.000 2.167 88 Q HA -0.113 4.230 4.340 0.007 0.000 0.202 88 Q C 1.620 177.608 176.000 -0.019 0.000 0.970 88 Q CA 1.753 57.521 55.803 -0.059 0.000 0.855 88 Q CB -0.105 28.590 28.738 -0.072 0.000 0.911 88 Q HN 0.758 nan 8.270 nan 0.000 0.438 89 E N -1.422 118.778 120.200 0.000 0.000 2.478 89 E HA 0.115 4.469 4.350 0.007 0.000 0.194 89 E C 0.316 176.957 176.600 0.067 0.000 1.045 89 E CA 0.325 56.761 56.400 0.060 0.000 0.868 89 E CB 0.378 30.165 29.700 0.144 0.000 0.885 89 E HN 0.492 nan 8.360 nan 0.000 0.505 90 G N 2.719 111.545 108.800 0.045 0.000 2.272 90 G HA2 -0.330 3.634 3.960 0.007 0.000 0.280 90 G HA3 -0.330 3.634 3.960 0.007 0.000 0.280 90 G C 0.102 175.052 174.900 0.082 0.000 1.067 90 G CA 0.452 45.580 45.100 0.046 0.000 0.902 90 G HN 0.199 nan 8.290 nan 0.000 0.500 91 R N 0.592 121.168 120.500 0.126 0.000 2.443 91 R HA 0.412 4.756 4.340 0.007 0.000 0.287 91 R C -2.456 173.948 176.300 0.174 0.000 1.425 91 R CA -1.924 54.292 56.100 0.192 0.000 1.300 91 R CB 1.498 31.985 30.300 0.311 0.000 1.129 91 R HN 0.134 nan 8.270 nan 0.000 0.577 92 P HA 0.008 nan 4.420 nan 0.000 0.266 92 P C -0.304 176.975 177.300 -0.036 0.000 1.195 92 P CA 0.284 63.403 63.100 0.032 0.000 0.768 92 P CB 0.789 32.506 31.700 0.029 0.000 0.838 93 I N 2.766 123.226 120.570 -0.185 0.000 2.312 93 I HA 0.170 4.344 4.170 0.007 0.000 0.291 93 I C 0.967 176.974 176.117 -0.184 0.000 1.031 93 I CA -0.236 60.761 61.300 -0.505 0.000 1.293 93 I CB 0.543 38.233 38.000 -0.518 0.000 1.403 93 I HN 0.157 nan 8.210 nan 0.000 0.484 94 E N 4.248 124.422 120.200 -0.043 0.000 2.151 94 E HA 0.168 4.522 4.350 0.007 0.000 0.275 94 E C 0.661 177.284 176.600 0.039 0.000 0.936 94 E CA -0.078 56.331 56.400 0.015 0.000 0.777 94 E CB 2.066 31.820 29.700 0.091 0.000 1.108 94 E HN 0.583 nan 8.360 nan 0.000 0.401 95 S N 3.678 119.334 115.700 -0.072 0.000 2.365 95 S HA -0.183 4.291 4.470 0.007 0.000 0.225 95 S C 1.796 176.516 174.600 0.200 0.000 1.039 95 S CA 1.046 59.306 58.200 0.100 0.000 1.033 95 S CB 0.034 63.216 63.200 -0.030 0.000 0.887 95 S HN 0.470 nan 8.310 nan 0.000 0.447 96 L N 1.448 122.733 121.223 0.105 0.000 2.043 96 L HA -0.053 4.291 4.340 0.007 0.000 0.212 96 L C 2.525 179.480 176.870 0.142 0.000 1.075 96 L CA 1.412 56.322 54.840 0.117 0.000 0.752 96 L CB -1.378 40.716 42.059 0.057 0.000 0.891 96 L HN 0.234 nan 8.230 nan 0.000 0.432 97 V N -0.940 119.058 119.914 0.139 0.000 2.358 97 V HA -0.291 3.833 4.120 0.007 0.000 0.246 97 V C 2.489 178.680 176.094 0.161 0.000 1.047 97 V CA 1.590 63.966 62.300 0.127 0.000 1.035 97 V CB -0.392 31.506 31.823 0.125 0.000 0.658 97 V HN 0.378 nan 8.190 nan 0.000 0.452 98 M N -0.502 119.206 119.600 0.180 0.000 2.117 98 M HA -0.144 4.340 4.480 0.007 0.000 0.262 98 M C 2.399 178.947 176.300 0.414 0.000 1.065 98 M CA 1.839 57.204 55.300 0.108 0.000 1.114 98 M CB -0.526 31.773 32.600 -0.502 0.000 1.361 98 M HN 0.247 nan 8.290 nan 0.000 0.408 99 S N 0.620 116.642 115.700 0.538 0.000 2.368 99 S HA -0.034 4.440 4.470 0.007 0.000 0.224 99 S C 2.159 176.915 174.600 0.260 0.000 1.029 99 S CA 1.212 59.728 58.200 0.527 0.000 0.988 99 S CB -0.359 63.083 63.200 0.404 0.000 0.838 99 S HN 0.546 nan 8.310 nan 0.000 0.462 100 A N 1.515 124.442 122.820 0.178 0.000 1.902 100 A HA 0.029 4.352 4.320 0.007 0.000 0.217 100 A C 2.312 179.920 177.584 0.039 0.000 1.181 100 A CA 1.779 53.867 52.037 0.085 0.000 0.623 100 A CB -1.398 17.639 19.000 0.061 0.000 0.818 100 A HN 0.520 nan 8.150 nan 0.000 0.443 101 G N -0.323 108.519 108.800 0.069 0.000 2.422 101 G HA2 -0.131 3.833 3.960 0.007 0.000 0.218 101 G HA3 -0.131 3.833 3.960 0.007 0.000 0.218 101 G C 1.459 176.117 174.900 -0.403 0.000 1.146 101 G CA 1.191 46.258 45.100 -0.055 0.000 0.769 101 G HN 0.483 nan 8.290 nan 0.000 0.547 102 L N 0.739 121.767 121.223 -0.325 0.000 2.046 102 L HA 0.061 4.405 4.340 0.007 0.000 0.208 102 L C 2.776 179.543 176.870 -0.171 0.000 1.077 102 L CA 1.479 56.111 54.840 -0.347 0.000 0.747 102 L CB -0.468 41.660 42.059 0.116 0.000 0.896 102 L HN 0.026 nan 8.230 nan 0.000 0.432 103 R N 0.083 120.544 120.500 -0.065 0.000 2.081 103 R HA -0.065 4.279 4.340 0.007 0.000 0.235 103 R C 2.205 178.468 176.300 -0.063 0.000 1.131 103 R CA 1.389 57.462 56.100 -0.045 0.000 0.960 103 R CB -1.385 28.910 30.300 -0.009 0.000 0.856 103 R HN 0.528 nan 8.270 nan 0.000 0.436 104 A N 1.335 124.107 122.820 -0.081 0.000 1.902 104 A HA -0.100 4.224 4.320 0.007 0.000 0.217 104 A C 2.406 179.943 177.584 -0.078 0.000 1.181 104 A CA 1.089 53.085 52.037 -0.068 0.000 0.623 104 A CB -0.563 18.398 19.000 -0.065 0.000 0.818 104 A HN 0.187 nan 8.150 nan 0.000 0.443 105 L N -0.799 120.342 121.223 -0.136 0.000 2.093 105 L HA -0.184 4.160 4.340 0.007 0.000 0.208 105 L C 2.414 179.253 176.870 -0.052 0.000 1.085 105 L CA 1.488 56.265 54.840 -0.105 0.000 0.755 105 L CB -0.538 41.416 42.059 -0.175 0.000 0.904 105 L HN 0.483 nan 8.230 nan 0.000 0.435 106 E N -0.407 119.757 120.200 -0.060 0.000 2.338 106 E HA -0.225 4.129 4.350 0.007 0.000 0.197 106 E C 2.102 178.698 176.600 -0.008 0.000 1.007 106 E CA 0.484 56.868 56.400 -0.027 0.000 0.849 106 E CB 0.015 29.693 29.700 -0.036 0.000 0.774 106 E HN 0.545 nan 8.360 nan 0.000 0.506 107 Q N 0.288 120.080 119.800 -0.013 0.000 2.135 107 Q HA -0.203 4.141 4.340 0.007 0.000 0.204 107 Q C 2.164 178.171 176.000 0.012 0.000 0.981 107 Q CA 1.547 57.349 55.803 -0.001 0.000 0.856 107 Q CB 0.047 28.781 28.738 -0.006 0.000 0.902 107 Q HN 0.407 nan 8.270 nan 0.000 0.425 108 Q N -1.368 118.442 119.800 0.016 0.000 2.322 108 Q HA 0.329 4.673 4.340 0.007 0.000 0.250 108 Q C 0.123 176.155 176.000 0.054 0.000 0.853 108 Q CA 0.202 56.024 55.803 0.032 0.000 0.951 108 Q CB 0.723 29.477 28.738 0.028 0.000 1.114 108 Q HN 0.077 nan 8.270 nan 0.000 0.523 109 A N 2.340 125.196 122.820 0.060 0.000 2.312 109 A HA 0.421 4.745 4.320 0.007 0.000 0.328 109 A C -0.330 177.327 177.584 0.121 0.000 1.158 109 A CA -0.162 51.938 52.037 0.104 0.000 0.821 109 A CB 0.779 19.847 19.000 0.112 0.000 1.170 109 A HN 0.299 nan 8.150 nan 0.000 0.490 110 D N -0.904 119.614 120.400 0.198 0.000 2.395 110 D HA 0.089 4.733 4.640 0.007 0.000 0.213 110 D C -0.477 176.002 176.300 0.299 0.000 1.110 110 D CA 0.001 54.138 54.000 0.227 0.000 0.835 110 D CB 0.009 40.966 40.800 0.261 0.000 0.965 110 D HN 0.461 nan 8.370 nan 0.000 0.505 111 W N 0.864 122.191 121.300 0.044 0.000 3.089 111 W HA 0.479 5.143 4.660 0.006 0.000 0.333 111 W C -2.019 174.501 176.519 0.001 0.000 1.053 111 W CA -0.657 56.648 57.345 -0.067 0.000 1.257 111 W CB 1.411 30.719 29.460 -0.254 0.000 1.281 111 W HN -0.286 nan 8.180 nan 0.000 0.427 112 V N 7.218 127.019 119.914 -0.189 0.000 2.487 112 V HA 0.496 4.620 4.120 0.007 0.000 0.298 112 V C -0.626 175.350 176.094 -0.197 0.000 1.028 112 V CA -1.005 61.257 62.300 -0.063 0.000 0.860 112 V CB 1.679 33.475 31.823 -0.046 0.000 0.991 112 V HN 0.484 nan 8.190 nan 0.000 0.427 113 L N 5.785 127.020 121.223 0.020 0.000 2.313 113 L HA 0.764 5.108 4.340 0.007 0.000 0.283 113 L C -1.048 175.907 176.870 0.142 0.000 1.013 113 L CA -0.430 54.437 54.840 0.045 0.000 0.816 113 L CB 1.763 43.934 42.059 0.187 0.000 1.236 113 L HN 0.470 nan 8.230 nan 0.000 0.419 114 V N 4.681 124.681 119.914 0.143 0.000 2.357 114 V HA 0.359 4.483 4.120 0.007 0.000 0.284 114 V C -0.100 175.922 176.094 -0.119 0.000 1.018 114 V CA -0.589 61.834 62.300 0.205 0.000 0.841 114 V CB 1.419 33.554 31.823 0.519 0.000 0.991 114 V HN 0.769 nan 8.190 nan 0.000 0.437 115 E N 3.205 123.314 120.200 -0.150 0.000 2.227 115 E HA 0.573 4.927 4.350 0.007 0.000 0.282 115 E C 0.494 176.813 176.600 -0.469 0.000 1.015 115 E CA -0.266 55.933 56.400 -0.336 0.000 0.823 115 E CB 1.646 31.250 29.700 -0.162 0.000 1.081 115 E HN 0.800 nan 8.360 nan 0.000 0.396 116 G N 2.223 110.528 108.800 -0.826 0.000 2.508 116 G HA2 0.547 4.511 3.960 0.007 0.000 0.278 116 G HA3 0.547 4.511 3.960 0.007 0.000 0.278 116 G C -0.982 173.692 174.900 -0.377 0.000 1.389 116 G CA -0.078 44.509 45.100 -0.855 0.000 1.050 116 G HN 0.604 nan 8.290 nan 0.000 0.522 117 A N -1.751 120.914 122.820 -0.258 0.000 2.374 117 A HA 0.808 5.132 4.320 0.007 0.000 0.305 117 A C 0.639 178.239 177.584 0.026 0.000 1.053 117 A CA 0.674 52.723 52.037 0.020 0.000 0.726 117 A CB 0.853 19.982 19.000 0.214 0.000 1.229 117 A HN 2.592 nan 8.150 nan 0.000 0.431 118 G N 1.350 110.165 108.800 0.025 0.000 2.552 118 G HA2 0.246 4.210 3.960 0.007 0.000 0.265 118 G HA3 0.246 4.210 3.960 0.007 0.000 0.265 118 G C 0.725 175.641 174.900 0.027 0.000 1.234 118 G CA 0.224 45.345 45.100 0.035 0.000 0.944 118 G HN 2.087 nan 8.290 nan 0.000 0.568 119 G N -2.242 106.590 108.800 0.054 0.000 2.568 119 G HA2 0.437 4.401 3.960 0.007 0.000 0.293 119 G HA3 0.437 4.401 3.960 0.007 0.000 0.293 119 G C 0.938 175.924 174.900 0.144 0.000 1.347 119 G CA 0.579 45.733 45.100 0.090 0.000 1.039 119 G HN 1.015 nan 8.290 nan 0.000 0.523 120 W N -0.650 120.626 121.300 -0.040 0.000 2.318 120 W HA -0.129 4.535 4.660 0.006 0.000 0.313 120 W C 0.852 177.330 176.519 -0.068 0.000 1.221 120 W CA 0.917 58.190 57.345 -0.119 0.000 1.266 120 W CB -0.080 29.185 29.460 -0.326 0.000 1.150 120 W HN 0.229 nan 8.180 nan 0.000 0.496 121 F N 1.404 121.355 119.950 0.001 0.000 2.713 121 F HA 0.157 4.688 4.527 0.006 0.000 0.294 121 F C 0.695 176.427 175.800 -0.114 0.000 1.152 121 F CA 0.057 57.978 58.000 -0.130 0.000 1.385 121 F CB -0.845 38.158 39.000 0.005 0.000 0.981 121 F HN -0.443 nan 8.300 nan 0.000 0.514 122 T N 3.575 118.184 114.554 0.091 0.000 2.831 122 T HA 0.047 4.401 4.350 0.007 0.000 0.291 122 T C -2.346 172.333 174.700 -0.036 0.000 0.981 122 T CA -0.670 61.466 62.100 0.060 0.000 1.174 122 T CB 0.310 69.260 68.868 0.135 0.000 0.929 122 T HN -0.083 nan 8.240 nan 0.000 0.532 123 P HA 0.246 nan 4.420 nan 0.000 0.276 123 P C 0.354 177.535 177.300 -0.199 0.000 1.230 123 P CA -0.265 62.655 63.100 -0.300 0.000 0.776 123 P CB 0.692 31.961 31.700 -0.718 0.000 0.888 124 L N 0.766 121.843 121.223 -0.243 0.000 2.537 124 L HA 0.155 4.499 4.340 0.007 0.000 0.224 124 L C 1.138 177.989 176.870 -0.032 0.000 1.065 124 L CA 0.606 55.327 54.840 -0.198 0.000 0.860 124 L CB 0.065 41.875 42.059 -0.416 0.000 1.086 124 L HN 0.472 nan 8.230 nan 0.000 0.482 125 S N -2.842 112.874 115.700 0.026 0.000 2.794 125 S HA 0.282 4.756 4.470 0.007 0.000 0.299 125 S C -0.102 174.525 174.600 0.044 0.000 1.179 125 S CA -0.658 57.590 58.200 0.080 0.000 0.838 125 S CB 1.423 64.686 63.200 0.105 0.000 1.206 125 S HN -0.090 nan 8.310 nan 0.000 0.523 126 D N 1.027 121.466 120.400 0.066 0.000 2.348 126 D HA 0.089 4.733 4.640 0.007 0.000 0.216 126 D C 1.448 177.750 176.300 0.003 0.000 0.970 126 D CA 1.753 55.774 54.000 0.034 0.000 0.889 126 D CB -0.075 40.754 40.800 0.049 0.000 0.912 126 D HN 0.760 nan 8.370 nan 0.000 0.524 127 T N -3.225 111.352 114.554 0.039 0.000 3.111 127 T HA 0.220 4.574 4.350 0.007 0.000 0.284 127 T C -0.089 174.693 174.700 0.137 0.000 0.983 127 T CA -0.687 61.445 62.100 0.053 0.000 0.900 127 T CB -0.172 68.722 68.868 0.044 0.000 1.132 127 T HN -0.039 nan 8.240 nan 0.000 0.531 128 F N 2.708 122.616 119.950 -0.070 0.000 2.573 128 F HA 0.624 5.156 4.527 0.007 0.000 0.316 128 F C -0.476 175.273 175.800 -0.085 0.000 1.148 128 F CA -0.735 57.228 58.000 -0.062 0.000 0.940 128 F CB 1.784 40.750 39.000 -0.056 0.000 1.214 128 F HN 0.202 nan 8.300 nan 0.000 0.448 129 T N 1.899 116.182 114.554 -0.452 0.000 2.937 129 T HA 0.356 4.710 4.350 0.007 0.000 0.283 129 T C 0.629 174.925 174.700 -0.674 0.000 1.012 129 T CA -0.353 61.473 62.100 -0.456 0.000 0.997 129 T CB 1.086 69.861 68.868 -0.154 0.000 1.136 129 T HN 0.510 nan 8.240 nan 0.000 0.551 130 F N 1.206 120.844 119.950 -0.520 0.000 2.134 130 F HA 0.125 4.656 4.527 0.006 0.000 0.299 130 F C 2.791 178.249 175.800 -0.571 0.000 1.097 130 F CA 1.289 59.011 58.000 -0.465 0.000 1.264 130 F CB -1.091 37.742 39.000 -0.277 0.000 1.001 130 F HN 0.797 nan 8.300 nan 0.000 0.479 131 A N -0.155 122.331 122.820 -0.556 0.000 1.948 131 A HA -0.237 4.087 4.320 0.007 0.000 0.220 131 A C 2.057 179.438 177.584 -0.337 0.000 1.177 131 A CA 2.119 53.609 52.037 -0.912 0.000 0.636 131 A CB -0.909 17.483 19.000 -1.014 0.000 0.815 131 A HN 0.377 nan 8.150 nan 0.000 0.449 132 D N -1.609 118.689 120.400 -0.168 0.000 2.117 132 D HA -0.183 4.461 4.640 0.007 0.000 0.197 132 D C 1.593 177.979 176.300 0.143 0.000 0.987 132 D CA 1.413 55.437 54.000 0.041 0.000 0.829 132 D CB -0.412 40.504 40.800 0.194 0.000 0.961 132 D HN 0.794 nan 8.370 nan 0.000 0.460 133 W N 1.615 122.867 121.300 -0.080 0.000 2.381 133 W HA -0.149 4.515 4.660 0.007 0.000 0.301 133 W C 2.094 178.589 176.519 -0.039 0.000 1.205 133 W CA 0.920 58.300 57.345 0.060 0.000 1.285 133 W CB -0.319 29.155 29.460 0.023 0.000 1.133 133 W HN -0.258 nan 8.180 nan 0.000 0.521 134 V N 0.541 120.367 119.914 -0.147 0.000 2.343 134 V HA -0.354 3.770 4.120 0.007 0.000 0.247 134 V C 2.209 178.135 176.094 -0.281 0.000 1.051 134 V CA 2.492 64.532 62.300 -0.433 0.000 1.036 134 V CB -1.515 29.911 31.823 -0.662 0.000 0.654 134 V HN 0.209 nan 8.190 nan 0.000 0.451 135 T N -0.713 113.759 114.554 -0.136 0.000 2.746 135 T HA -0.254 4.100 4.350 0.007 0.000 0.267 135 T C 1.946 176.591 174.700 -0.092 0.000 1.039 135 T CA 1.615 63.689 62.100 -0.044 0.000 1.142 135 T CB -0.247 68.644 68.868 0.040 0.000 0.866 135 T HN 0.529 nan 8.240 nan 0.000 0.444 136 Q N 0.349 120.077 119.800 -0.119 0.000 2.084 136 Q HA -0.100 4.244 4.340 0.007 0.000 0.202 136 Q C 2.344 178.213 176.000 -0.218 0.000 0.978 136 Q CA 0.995 56.721 55.803 -0.128 0.000 0.844 136 Q CB -0.020 28.666 28.738 -0.087 0.000 0.898 136 Q HN 0.420 nan 8.270 nan 0.000 0.426 137 E N 0.257 120.212 120.200 -0.409 0.000 2.427 137 E HA -0.087 4.266 4.350 0.007 0.000 0.196 137 E C 0.075 176.515 176.600 -0.266 0.000 1.028 137 E CA 0.283 56.430 56.400 -0.422 0.000 0.864 137 E CB 0.234 29.470 29.700 -0.775 0.000 0.813 137 E HN 0.257 nan 8.360 nan 0.000 0.514 138 Q N -0.250 119.428 119.800 -0.203 0.000 2.453 138 Q HA -0.209 4.135 4.340 0.007 0.000 0.294 138 Q C -0.384 175.546 176.000 -0.117 0.000 1.295 138 Q CA 0.596 56.327 55.803 -0.120 0.000 0.853 138 Q CB -2.301 26.383 28.738 -0.090 0.000 1.193 138 Q HN 0.342 nan 8.270 nan 0.000 0.461 139 L N 1.430 122.571 121.223 -0.137 0.000 2.380 139 L HA 0.257 4.601 4.340 0.007 0.000 0.273 139 L C -1.626 175.244 176.870 0.000 0.000 1.138 139 L CA -1.725 53.063 54.840 -0.087 0.000 0.832 139 L CB 0.300 42.329 42.059 -0.051 0.000 1.124 139 L HN -0.093 nan 8.230 nan 0.000 0.454 140 P HA 0.110 nan 4.420 nan 0.000 0.271 140 P C -0.863 176.550 177.300 0.189 0.000 1.216 140 P CA -0.206 62.939 63.100 0.074 0.000 0.776 140 P CB 0.895 32.633 31.700 0.063 0.000 0.881 141 V N 4.539 124.564 119.914 0.186 0.000 2.513 141 V HA 0.402 4.526 4.120 0.007 0.000 0.299 141 V C 0.366 176.569 176.094 0.181 0.000 1.035 141 V CA -0.562 61.881 62.300 0.239 0.000 0.889 141 V CB 1.524 33.448 31.823 0.168 0.000 0.988 141 V HN 0.388 nan 8.190 nan 0.000 0.440 142 I N 5.032 125.711 120.570 0.182 0.000 2.378 142 I HA 0.373 4.547 4.170 0.007 0.000 0.291 142 I C -0.745 175.437 176.117 0.109 0.000 0.992 142 I CA -0.667 60.702 61.300 0.115 0.000 1.154 142 I CB 1.752 39.788 38.000 0.059 0.000 1.315 142 I HN 0.402 nan 8.210 nan 0.000 0.448 143 L N 8.674 129.973 121.223 0.128 0.000 2.264 143 L HA 0.457 4.801 4.340 0.007 0.000 0.289 143 L C -0.566 176.407 176.870 0.171 0.000 1.044 143 L CA -0.201 54.711 54.840 0.120 0.000 0.807 143 L CB 1.361 43.469 42.059 0.081 0.000 1.192 143 L HN 0.284 nan 8.230 nan 0.000 0.425 144 V N 6.319 126.307 119.914 0.122 0.000 2.383 144 V HA 0.388 4.512 4.120 0.007 0.000 0.275 144 V C -0.184 176.002 176.094 0.153 0.000 1.036 144 V CA -0.580 61.802 62.300 0.138 0.000 0.889 144 V CB 1.461 33.332 31.823 0.080 0.000 0.985 144 V HN 0.532 nan 8.190 nan 0.000 0.459 145 V N 4.338 124.390 119.914 0.230 0.000 2.357 145 V HA 0.541 4.665 4.120 0.007 0.000 0.284 145 V C 0.842 177.049 176.094 0.190 0.000 1.018 145 V CA -0.500 61.922 62.300 0.202 0.000 0.841 145 V CB 1.542 33.501 31.823 0.227 0.000 0.991 145 V HN 0.937 nan 8.190 nan 0.000 0.437 146 G N 3.781 112.664 108.800 0.139 0.000 2.360 146 G HA2 0.392 4.356 3.960 0.007 0.000 0.279 146 G HA3 0.392 4.356 3.960 0.007 0.000 0.279 146 G C -0.163 174.809 174.900 0.119 0.000 1.189 146 G CA -0.264 44.908 45.100 0.120 0.000 0.941 146 G HN 0.584 nan 8.290 nan 0.000 0.445 147 V N 4.341 124.331 119.914 0.126 0.000 2.377 147 V HA 0.264 4.388 4.120 0.007 0.000 0.254 147 V C 0.549 176.648 176.094 0.008 0.000 1.060 147 V CA 0.353 62.716 62.300 0.105 0.000 1.068 147 V CB -1.069 30.845 31.823 0.152 0.000 1.113 147 V HN 0.937 nan 8.190 nan 0.000 0.484 148 K N 3.480 123.854 120.400 -0.043 0.000 2.579 148 K HA 0.585 4.909 4.320 0.007 0.000 0.284 148 K C -1.182 175.322 176.600 -0.160 0.000 0.990 148 K CA -1.259 54.953 56.287 -0.124 0.000 0.880 148 K CB 1.499 33.975 32.500 -0.039 0.000 1.488 148 K HN 0.194 nan 8.250 nan 0.000 0.425 149 L N 1.538 122.642 121.223 -0.200 0.000 2.578 149 L HA 0.148 4.491 4.340 0.007 0.000 0.279 149 L C 1.251 178.114 176.870 -0.012 0.000 1.227 149 L CA 2.702 57.483 54.840 -0.098 0.000 0.900 149 L CB 0.216 42.228 42.059 -0.077 0.000 1.144 149 L HN 1.055 nan 8.230 nan 0.000 0.496 150 G N 1.571 110.384 108.800 0.021 0.000 2.213 150 G HA2 -0.350 3.614 3.960 0.007 0.000 0.236 150 G HA3 -0.350 3.614 3.960 0.007 0.000 0.236 150 G C 1.019 175.811 174.900 -0.180 0.000 0.991 150 G CA 0.524 45.550 45.100 -0.124 0.000 0.629 150 G HN 1.071 nan 8.290 nan 0.000 0.517 151 C N 0.126 119.440 119.300 0.023 0.000 2.464 151 C HA 0.494 4.958 4.460 0.007 0.000 0.278 151 C C 2.561 177.549 174.990 -0.003 0.000 1.375 151 C CA 1.029 60.081 59.018 0.056 0.000 1.761 151 C CB -1.222 26.588 27.740 0.117 0.000 1.944 151 C HN 0.497 nan 8.230 nan 0.000 0.509 152 I N 2.394 122.954 120.570 -0.015 0.000 2.179 152 I HA -0.169 4.005 4.170 0.007 0.000 0.242 152 I C 2.779 178.815 176.117 -0.135 0.000 1.088 152 I CA 2.262 63.483 61.300 -0.132 0.000 1.357 152 I CB -0.699 37.170 38.000 -0.218 0.000 1.051 152 I HN 0.439 nan 8.210 nan 0.000 0.409 153 N N 0.718 119.328 118.700 -0.150 0.000 2.043 153 N HA -0.239 4.505 4.740 0.007 0.000 0.193 153 N C 1.905 177.377 175.510 -0.064 0.000 1.037 153 N CA 1.935 54.900 53.050 -0.141 0.000 0.851 153 N CB -0.301 38.066 38.487 -0.199 0.000 1.027 153 N HN 0.428 nan 8.380 nan 0.000 0.422 154 H N -1.003 118.051 119.070 -0.027 0.000 2.387 154 H HA 0.054 4.614 4.556 0.006 0.000 0.299 154 H C 1.920 177.209 175.328 -0.064 0.000 1.090 154 H CA 0.939 56.973 56.048 -0.024 0.000 1.332 154 H CB -0.015 29.750 29.762 0.005 0.000 1.386 154 H HN 0.402 nan 8.280 nan 0.000 0.516 155 A N 0.967 123.796 122.820 0.015 0.000 1.898 155 A HA -0.182 4.142 4.320 0.007 0.000 0.216 155 A C 2.332 179.830 177.584 -0.143 0.000 1.181 155 A CA 1.439 53.416 52.037 -0.099 0.000 0.620 155 A CB -0.527 18.351 19.000 -0.202 0.000 0.819 155 A HN 0.285 nan 8.150 nan 0.000 0.442 156 M N -0.670 118.849 119.600 -0.135 0.000 2.117 156 M HA -0.089 4.395 4.480 0.007 0.000 0.262 156 M C 2.129 178.353 176.300 -0.127 0.000 1.065 156 M CA 1.282 56.496 55.300 -0.143 0.000 1.114 156 M CB -0.488 32.036 32.600 -0.128 0.000 1.361 156 M HN 0.374 nan 8.290 nan 0.000 0.408 157 L N -0.704 120.475 121.223 -0.073 0.000 2.017 157 L HA -0.209 4.134 4.340 0.007 0.000 0.208 157 L C 2.520 179.316 176.870 -0.123 0.000 1.073 157 L CA 1.456 56.263 54.840 -0.055 0.000 0.745 157 L CB -1.030 41.053 42.059 0.041 0.000 0.894 157 L HN 0.316 nan 8.230 nan 0.000 0.432 158 T N -0.203 114.272 114.554 -0.132 0.000 2.737 158 T HA -0.148 4.206 4.350 0.007 0.000 0.265 158 T C 2.014 176.488 174.700 -0.377 0.000 1.038 158 T CA 1.249 63.196 62.100 -0.256 0.000 1.144 158 T CB -0.294 68.472 68.868 -0.170 0.000 0.866 158 T HN 0.433 nan 8.240 nan 0.000 0.434 159 A N 1.291 123.943 122.820 -0.280 0.000 1.883 159 A HA -0.222 4.102 4.320 0.007 0.000 0.217 159 A C 2.291 179.698 177.584 -0.296 0.000 1.186 159 A CA 2.067 53.938 52.037 -0.277 0.000 0.624 159 A CB -0.838 18.032 19.000 -0.217 0.000 0.822 159 A HN 0.572 nan 8.150 nan 0.000 0.444 160 Q N -0.443 119.181 119.800 -0.294 0.000 2.050 160 Q HA -0.130 4.214 4.340 0.007 0.000 0.202 160 Q C 1.966 177.669 176.000 -0.496 0.000 0.980 160 Q CA 1.971 57.534 55.803 -0.400 0.000 0.840 160 Q CB -0.198 28.304 28.738 -0.392 0.000 0.898 160 Q HN 0.405 nan 8.270 nan 0.000 0.424 161 V N 0.868 120.556 119.914 -0.378 0.000 2.427 161 V HA -0.265 3.859 4.120 0.007 0.000 0.248 161 V C 2.222 178.121 176.094 -0.325 0.000 1.051 161 V CA 1.509 63.644 62.300 -0.275 0.000 1.048 161 V CB -0.427 31.264 31.823 -0.220 0.000 0.666 161 V HN 0.397 nan 8.190 nan 0.000 0.456 162 I N -0.383 119.837 120.570 -0.582 0.000 2.179 162 I HA -0.317 3.857 4.170 0.007 0.000 0.242 162 I C 2.678 178.666 176.117 -0.215 0.000 1.088 162 I CA 1.691 62.641 61.300 -0.585 0.000 1.357 162 I CB -0.395 37.175 38.000 -0.716 0.000 1.051 162 I HN 0.361 nan 8.210 nan 0.000 0.409 163 Q N -0.330 119.379 119.800 -0.151 0.000 2.170 163 Q HA -0.205 4.139 4.340 0.007 0.000 0.203 163 Q C 2.026 178.116 176.000 0.151 0.000 0.976 163 Q CA 1.288 57.092 55.803 0.003 0.000 0.858 163 Q CB -0.200 28.552 28.738 0.023 0.000 0.907 163 Q HN 0.679 nan 8.270 nan 0.000 0.433 164 H N -0.747 118.294 119.070 -0.047 0.000 2.495 164 H HA 0.057 4.617 4.556 0.007 0.000 0.287 164 H C 1.595 176.940 175.328 0.028 0.000 1.033 164 H CA 0.329 56.376 56.048 -0.001 0.000 1.307 164 H CB 0.321 30.092 29.762 0.016 0.000 1.401 164 H HN 0.224 nan 8.280 nan 0.000 0.555 165 A N 0.351 123.263 122.820 0.152 0.000 2.238 165 A HA 0.223 4.547 4.320 0.007 0.000 0.208 165 A C 1.962 179.597 177.584 0.086 0.000 1.177 165 A CA 0.842 52.962 52.037 0.138 0.000 0.804 165 A CB -0.250 18.867 19.000 0.196 0.000 0.823 165 A HN 0.518 nan 8.150 nan 0.000 0.482 166 G N -1.428 107.408 108.800 0.060 0.000 2.143 166 G HA2 -0.208 3.756 3.960 0.007 0.000 0.249 166 G HA3 -0.208 3.756 3.960 0.007 0.000 0.249 166 G C 0.078 174.992 174.900 0.023 0.000 0.981 166 G CA 0.358 45.478 45.100 0.033 0.000 0.665 166 G HN 0.431 nan 8.290 nan 0.000 0.528 167 L N 0.690 121.926 121.223 0.022 0.000 2.399 167 L HA 0.560 4.904 4.340 0.007 0.000 0.265 167 L C 0.775 177.643 176.870 -0.004 0.000 1.089 167 L CA -0.671 54.176 54.840 0.012 0.000 0.802 167 L CB 1.294 43.370 42.059 0.029 0.000 1.180 167 L HN 0.078 nan 8.230 nan 0.000 0.454 168 T N 2.705 117.263 114.554 0.007 0.000 2.780 168 T HA 0.279 4.633 4.350 0.007 0.000 0.294 168 T C -0.230 174.482 174.700 0.020 0.000 0.949 168 T CA -0.298 61.811 62.100 0.016 0.000 1.074 168 T CB 0.923 69.809 68.868 0.030 0.000 0.910 168 T HN 0.194 nan 8.240 nan 0.000 0.501 169 L N 4.366 125.593 121.223 0.006 0.000 2.302 169 L HA 0.514 4.858 4.340 0.007 0.000 0.285 169 L C 1.231 178.138 176.870 0.061 0.000 1.090 169 L CA -0.136 54.710 54.840 0.010 0.000 0.866 169 L CB -0.301 41.739 42.059 -0.033 0.000 1.244 169 L HN 0.778 nan 8.230 nan 0.000 0.435 170 A N 3.485 126.363 122.820 0.096 0.000 2.015 170 A HA 0.501 4.825 4.320 0.007 0.000 0.219 170 A C 1.080 178.719 177.584 0.092 0.000 1.163 170 A CA 1.099 53.205 52.037 0.115 0.000 0.646 170 A CB -0.509 18.605 19.000 0.191 0.000 0.806 170 A HN 0.862 nan 8.150 nan 0.000 0.448 171 G N -2.843 106.020 108.800 0.104 0.000 2.322 171 G HA2 0.432 4.396 3.960 0.007 0.000 0.295 171 G HA3 0.432 4.396 3.960 0.007 0.000 0.295 171 G C -1.277 173.748 174.900 0.208 0.000 1.369 171 G CA -0.219 44.953 45.100 0.120 0.000 0.821 171 G HN 0.870 nan 8.290 nan 0.000 0.536 172 W N -0.203 121.092 121.300 -0.009 0.000 3.033 172 W HA 0.770 5.433 4.660 0.005 0.000 0.336 172 W C -1.810 174.711 176.519 0.003 0.000 1.173 172 W CA -1.517 55.825 57.345 -0.006 0.000 1.185 172 W CB 1.200 30.654 29.460 -0.010 0.000 1.425 172 W HN 0.564 nan 8.180 nan 0.000 0.536 173 V N 2.633 122.596 119.914 0.082 0.000 2.487 173 V HA 0.611 4.735 4.120 0.007 0.000 0.298 173 V C 0.219 176.350 176.094 0.062 0.000 1.028 173 V CA -0.856 61.392 62.300 -0.087 0.000 0.860 173 V CB 0.948 32.762 31.823 -0.014 0.000 0.991 173 V HN 0.739 nan 8.190 nan 0.000 0.427 174 A N 3.786 126.531 122.820 -0.125 0.000 2.309 174 A HA 0.643 4.967 4.320 0.007 0.000 0.290 174 A C -0.106 177.524 177.584 0.077 0.000 1.206 174 A CA -0.217 51.882 52.037 0.103 0.000 0.850 174 A CB -0.033 18.976 19.000 0.016 0.000 1.118 174 A HN 0.800 nan 8.150 nan 0.000 0.523 175 N N 2.019 120.795 118.700 0.127 0.000 2.417 175 N HA 0.308 5.052 4.740 0.007 0.000 0.274 175 N C -1.512 174.066 175.510 0.114 0.000 0.987 175 N CA -0.495 52.609 53.050 0.089 0.000 0.912 175 N CB 1.190 39.728 38.487 0.085 0.000 1.177 175 N HN 0.458 nan 8.380 nan 0.000 0.490 176 D N 3.277 123.739 120.400 0.103 0.000 2.470 176 D HA 0.034 4.678 4.640 0.007 0.000 0.226 176 D C 1.504 177.911 176.300 0.179 0.000 1.196 176 D CA -0.087 53.992 54.000 0.132 0.000 0.979 176 D CB 0.523 41.386 40.800 0.105 0.000 1.059 176 D HN 0.434 nan 8.370 nan 0.000 0.515 177 V N 0.533 120.535 119.914 0.147 0.000 2.809 177 V HA -0.031 4.093 4.120 0.007 0.000 0.256 177 V C 1.075 177.274 176.094 0.174 0.000 1.080 177 V CA 0.931 63.334 62.300 0.172 0.000 1.102 177 V CB -1.059 30.828 31.823 0.106 0.000 0.705 177 V HN 0.466 nan 8.190 nan 0.000 0.475 178 T N -3.397 111.149 114.554 -0.013 0.000 2.901 178 T HA 0.669 5.023 4.350 0.007 0.000 0.293 178 T C -3.158 171.141 174.700 -0.669 0.000 1.084 178 T CA -2.173 59.717 62.100 -0.350 0.000 1.008 178 T CB 2.083 70.803 68.868 -0.248 0.000 1.170 178 T HN 0.098 nan 8.240 nan 0.000 0.509 179 P HA 0.263 nan 4.420 nan 0.000 0.270 179 P C -2.525 174.514 177.300 -0.435 0.000 1.227 179 P CA -1.026 61.513 63.100 -0.935 0.000 0.788 179 P CB -1.142 29.915 31.700 -1.071 0.000 0.926 180 P HA 0.116 nan 4.420 nan 0.000 0.262 180 P C 0.280 177.474 177.300 -0.176 0.000 1.182 180 P CA 0.641 63.593 63.100 -0.246 0.000 0.761 180 P CB 0.117 31.686 31.700 -0.218 0.000 0.795 181 G N 1.607 110.340 108.800 -0.112 0.000 2.644 181 G HA2 0.283 4.247 3.960 0.007 0.000 0.307 181 G HA3 0.283 4.247 3.960 0.007 0.000 0.307 181 G C 0.633 175.522 174.900 -0.020 0.000 1.250 181 G CA -0.681 44.372 45.100 -0.079 0.000 0.996 181 G HN 0.411 nan 8.290 nan 0.000 0.489 182 K N -0.667 119.721 120.400 -0.021 0.000 2.044 182 K HA -0.098 4.226 4.320 0.007 0.000 0.210 182 K C 1.219 177.845 176.600 0.044 0.000 1.049 182 K CA 1.026 57.317 56.287 0.007 0.000 0.927 182 K CB 0.030 32.529 32.500 -0.003 0.000 0.713 182 K HN 0.199 nan 8.250 nan 0.000 0.443 183 R N 0.061 120.588 120.500 0.045 0.000 2.702 183 R HA 0.030 4.373 4.340 0.007 0.000 0.314 183 R C 1.205 177.592 176.300 0.145 0.000 1.152 183 R CA 0.019 56.183 56.100 0.106 0.000 1.097 183 R CB -0.387 30.005 30.300 0.153 0.000 1.343 183 R HN 0.432 nan 8.270 nan 0.000 0.575 184 H N 0.895 119.985 119.070 0.034 0.000 2.290 184 H HA -0.113 4.447 4.556 0.007 0.000 0.298 184 H C 1.417 176.810 175.328 0.108 0.000 1.087 184 H CA 2.164 58.241 56.048 0.049 0.000 1.291 184 H CB 0.539 30.306 29.762 0.009 0.000 1.369 184 H HN 0.244 nan 8.280 nan 0.000 0.492 185 A N 0.790 123.660 122.820 0.084 0.000 1.933 185 A HA -0.164 4.160 4.320 0.007 0.000 0.218 185 A C 2.312 179.910 177.584 0.023 0.000 1.175 185 A CA 1.733 53.795 52.037 0.043 0.000 0.628 185 A CB -0.347 18.705 19.000 0.087 0.000 0.814 185 A HN 0.507 nan 8.150 nan 0.000 0.444 186 E N -1.316 118.919 120.200 0.057 0.000 2.106 186 E HA -0.146 4.208 4.350 0.007 0.000 0.192 186 E C 1.674 178.279 176.600 0.008 0.000 0.984 186 E CA 1.258 57.680 56.400 0.037 0.000 0.806 186 E CB -0.387 29.348 29.700 0.059 0.000 0.750 186 E HN 0.742 nan 8.360 nan 0.000 0.458 187 Y N -0.144 120.107 120.300 -0.082 0.000 2.200 187 Y HA -0.164 4.392 4.550 0.009 0.000 0.290 187 Y C 2.102 177.953 175.900 -0.083 0.000 1.137 187 Y CA 1.098 59.144 58.100 -0.090 0.000 1.163 187 Y CB -0.026 38.375 38.460 -0.099 0.000 0.988 187 Y HN 0.061 nan 8.280 nan 0.000 0.518 188 M N -0.892 118.717 119.600 0.016 0.000 2.117 188 M HA -0.202 4.282 4.480 0.007 0.000 0.262 188 M C 2.061 178.409 176.300 0.080 0.000 1.065 188 M CA 1.774 57.107 55.300 0.056 0.000 1.114 188 M CB -1.514 31.060 32.600 -0.043 0.000 1.361 188 M HN 0.167 nan 8.290 nan 0.000 0.408 189 T N 0.362 114.929 114.554 0.022 0.000 2.708 189 T HA -0.119 4.235 4.350 0.007 0.000 0.266 189 T C 1.819 176.503 174.700 -0.027 0.000 1.037 189 T CA 2.022 64.130 62.100 0.013 0.000 1.146 189 T CB -0.371 68.495 68.868 -0.003 0.000 0.865 189 T HN 0.405 nan 8.240 nan 0.000 0.435 190 T N 2.336 116.832 114.554 -0.097 0.000 2.708 190 T HA 0.060 4.414 4.350 0.007 0.000 0.266 190 T C 2.010 176.602 174.700 -0.180 0.000 1.037 190 T CA 0.848 62.848 62.100 -0.166 0.000 1.146 190 T CB -0.451 68.240 68.868 -0.295 0.000 0.865 190 T HN 0.226 nan 8.240 nan 0.000 0.435 191 L N 0.717 121.828 121.223 -0.188 0.000 2.046 191 L HA -0.115 4.229 4.340 0.007 0.000 0.208 191 L C 2.923 179.614 176.870 -0.297 0.000 1.077 191 L CA 1.167 55.801 54.840 -0.343 0.000 0.747 191 L CB -0.988 40.813 42.059 -0.430 0.000 0.896 191 L HN 0.282 nan 8.230 nan 0.000 0.432 192 T N -0.893 113.695 114.554 0.056 0.000 2.746 192 T HA -0.242 4.112 4.350 0.007 0.000 0.267 192 T C 1.985 176.732 174.700 0.078 0.000 1.039 192 T CA 1.501 63.751 62.100 0.250 0.000 1.142 192 T CB -0.213 68.813 68.868 0.263 0.000 0.866 192 T HN 0.300 nan 8.240 nan 0.000 0.444 193 R N 0.541 121.040 120.500 -0.002 0.000 2.075 193 R HA 0.056 4.400 4.340 0.007 0.000 0.232 193 R C 2.338 178.598 176.300 -0.066 0.000 1.126 193 R CA 1.320 57.405 56.100 -0.026 0.000 0.963 193 R CB -0.210 30.066 30.300 -0.041 0.000 0.858 193 R HN 0.366 nan 8.270 nan 0.000 0.435 194 M N 0.337 119.860 119.600 -0.129 0.000 2.334 194 M HA 0.093 4.577 4.480 0.007 0.000 0.266 194 M C 0.458 176.644 176.300 -0.190 0.000 1.082 194 M CA 0.658 55.864 55.300 -0.157 0.000 1.141 194 M CB 0.306 32.792 32.600 -0.189 0.000 1.380 194 M HN 0.031 nan 8.290 nan 0.000 0.440 195 I N 3.333 123.737 120.570 -0.277 0.000 2.379 195 I HA 0.102 4.276 4.170 0.007 0.000 0.290 195 I C -1.745 174.300 176.117 -0.120 0.000 1.063 195 I CA -1.664 59.449 61.300 -0.312 0.000 1.351 195 I CB 0.510 38.073 38.000 -0.730 0.000 1.410 195 I HN -0.087 nan 8.210 nan 0.000 0.505 196 P HA 0.317 nan 4.420 nan 0.000 0.220 196 P C -0.705 176.616 177.300 0.034 0.000 1.806 196 P CA 0.101 63.193 63.100 -0.013 0.000 0.976 196 P CB 0.202 31.885 31.700 -0.029 0.000 1.952 197 A N 2.299 125.182 122.820 0.105 0.000 2.597 197 A HA 0.653 4.977 4.320 0.007 0.000 0.292 197 A C -3.106 174.630 177.584 0.253 0.000 1.057 197 A CA -1.395 50.737 52.037 0.159 0.000 0.674 197 A CB 0.807 19.908 19.000 0.168 0.000 1.278 197 A HN 0.016 nan 8.150 nan 0.000 0.416 198 P HA 0.322 nan 4.420 nan 0.000 0.271 198 P C -0.460 176.823 177.300 -0.028 0.000 1.216 198 P CA -0.095 63.059 63.100 0.090 0.000 0.771 198 P CB 0.565 32.283 31.700 0.031 0.000 0.864 199 L N 4.487 125.600 121.223 -0.184 0.000 2.433 199 L HA 0.061 4.405 4.340 0.007 0.000 0.275 199 L C 0.917 177.530 176.870 -0.427 0.000 1.128 199 L CA 0.375 54.766 54.840 -0.750 0.000 0.875 199 L CB -0.461 41.198 42.059 -0.667 0.000 1.171 199 L HN 0.314 nan 8.230 nan 0.000 0.463 200 L N 5.148 126.132 121.223 -0.400 0.000 2.341 200 L HA 0.373 4.717 4.340 0.007 0.000 0.214 200 L C 1.120 177.882 176.870 -0.179 0.000 1.115 200 L CA 0.516 55.229 54.840 -0.211 0.000 0.820 200 L CB -0.711 41.257 42.059 -0.151 0.000 0.944 200 L HN 0.905 nan 8.230 nan 0.000 0.452 201 G N -0.141 108.506 108.800 -0.254 0.000 2.336 201 G HA2 0.132 4.096 3.960 0.007 0.000 0.300 201 G HA3 0.132 4.096 3.960 0.007 0.000 0.300 201 G C -1.893 172.903 174.900 -0.173 0.000 1.375 201 G CA -0.710 44.303 45.100 -0.146 0.000 0.885 201 G HN -0.074 nan 8.290 nan 0.000 0.599 202 E N -0.199 119.952 120.200 -0.081 0.000 2.218 202 E HA 0.581 4.935 4.350 0.007 0.000 0.263 202 E C -0.688 175.827 176.600 -0.142 0.000 0.879 202 E CA -0.797 55.553 56.400 -0.084 0.000 0.762 202 E CB 1.357 31.034 29.700 -0.038 0.000 1.166 202 E HN 0.434 nan 8.360 nan 0.000 0.415 203 I N 6.972 127.454 120.570 -0.147 0.000 2.325 203 I HA 0.286 4.460 4.170 0.007 0.000 0.291 203 I C -1.991 173.965 176.117 -0.267 0.000 1.019 203 I CA -2.211 58.912 61.300 -0.295 0.000 1.302 203 I CB 1.036 38.967 38.000 -0.116 0.000 1.401 203 I HN 0.396 nan 8.210 nan 0.000 0.485 204 P HA -0.094 nan 4.420 nan 0.000 0.273 204 P C -0.892 176.374 177.300 -0.056 0.000 1.250 204 P CA -0.392 62.575 63.100 -0.221 0.000 0.793 204 P CB 0.418 31.947 31.700 -0.285 0.000 1.011 205 W N 2.595 123.816 121.300 -0.132 0.000 2.529 205 W HA 0.316 4.977 4.660 0.001 0.000 0.319 205 W C -1.083 175.396 176.519 -0.067 0.000 1.362 205 W CA 0.200 57.494 57.345 -0.084 0.000 1.348 205 W CB -0.456 28.959 29.460 -0.074 0.000 1.403 205 W HN 0.110 nan 8.180 nan 0.000 0.519 206 L N 8.335 129.249 121.223 -0.514 0.000 2.384 206 L HA 0.335 4.679 4.340 0.007 0.000 0.261 206 L C 1.325 177.784 176.870 -0.684 0.000 1.024 206 L CA -0.397 54.122 54.840 -0.535 0.000 0.899 206 L CB 0.723 42.635 42.059 -0.245 0.000 1.243 206 L HN 0.715 nan 8.230 nan 0.000 0.449 207 A N 2.071 124.260 122.820 -1.053 0.000 1.873 207 A HA -0.156 4.168 4.320 0.007 0.000 0.218 207 A C 1.118 178.506 177.584 -0.327 0.000 1.193 207 A CA 1.374 52.958 52.037 -0.755 0.000 0.629 207 A CB -0.101 18.478 19.000 -0.702 0.000 0.826 207 A HN 0.637 nan 8.150 nan 0.000 0.447 208 E N 0.247 120.288 120.200 -0.265 0.000 2.174 208 E HA 0.215 4.569 4.350 0.007 0.000 0.282 208 E C -0.865 175.667 176.600 -0.113 0.000 0.992 208 E CA -0.490 55.823 56.400 -0.144 0.000 0.803 208 E CB 0.228 29.860 29.700 -0.112 0.000 1.090 208 E HN 0.390 nan 8.360 nan 0.000 0.396 209 N N 4.967 123.622 118.700 -0.075 0.000 2.691 209 N HA -0.172 4.572 4.740 0.007 0.000 0.277 209 N C -2.122 173.358 175.510 -0.050 0.000 1.029 209 N CA -0.079 52.943 53.050 -0.048 0.000 0.798 209 N CB 0.016 38.483 38.487 -0.033 0.000 0.922 209 N HN 0.445 nan 8.380 nan 0.000 0.562 210 P HA -0.095 nan 4.420 nan 0.000 0.221 210 P C 0.717 178.010 177.300 -0.013 0.000 1.150 210 P CA 1.081 64.152 63.100 -0.048 0.000 0.800 210 P CB 0.259 31.927 31.700 -0.054 0.000 0.787 211 E N -0.198 119.999 120.200 -0.005 0.000 2.204 211 E HA -0.124 4.230 4.350 0.007 0.000 0.194 211 E C 1.167 177.775 176.600 0.012 0.000 0.989 211 E CA 1.118 57.524 56.400 0.010 0.000 0.824 211 E CB -0.776 28.933 29.700 0.015 0.000 0.756 211 E HN 0.437 nan 8.360 nan 0.000 0.477 212 N N -0.501 118.201 118.700 0.004 0.000 2.205 212 N HA 0.230 4.974 4.740 0.007 0.000 0.201 212 N C -0.434 175.076 175.510 0.000 0.000 1.128 212 N CA -0.020 53.032 53.050 0.004 0.000 0.867 212 N CB 0.835 39.322 38.487 0.001 0.000 0.996 212 N HN 0.025 nan 8.380 nan 0.000 0.503 213 A N 0.822 123.643 122.820 0.001 0.000 2.386 213 A HA 0.606 4.930 4.320 0.007 0.000 0.248 213 A C 0.376 177.972 177.584 0.020 0.000 1.082 213 A CA -0.421 51.620 52.037 0.007 0.000 0.789 213 A CB 0.221 19.226 19.000 0.008 0.000 1.025 213 A HN 0.244 nan 8.150 nan 0.000 0.490 214 A N 1.792 124.621 122.820 0.014 0.000 2.671 214 A HA 0.460 4.784 4.320 0.007 0.000 0.306 214 A C 1.069 178.657 177.584 0.007 0.000 1.473 214 A CA 0.362 52.394 52.037 -0.008 0.000 1.155 214 A CB -0.997 17.981 19.000 -0.037 0.000 1.123 214 A HN 1.302 nan 8.150 nan 0.000 0.545 215 T N -1.348 113.234 114.554 0.047 0.000 3.044 215 T HA 0.200 4.554 4.350 0.007 0.000 0.260 215 T C 1.597 176.330 174.700 0.055 0.000 1.019 215 T CA 0.675 62.875 62.100 0.168 0.000 0.921 215 T CB 0.437 69.438 68.868 0.222 0.000 1.053 215 T HN 0.551 nan 8.240 nan 0.000 0.533 216 G N 3.279 112.052 108.800 -0.045 0.000 2.442 216 G HA2 -0.276 3.688 3.960 0.007 0.000 0.219 216 G HA3 -0.276 3.688 3.960 0.007 0.000 0.219 216 G C 1.503 176.323 174.900 -0.133 0.000 1.141 216 G CA 1.081 46.135 45.100 -0.075 0.000 0.763 216 G HN 0.753 nan 8.290 nan 0.000 0.554 217 K N -0.602 119.643 120.400 -0.258 0.000 2.211 217 K HA -0.100 4.224 4.320 0.007 0.000 0.204 217 K C 1.783 178.173 176.600 -0.351 0.000 1.047 217 K CA 1.294 57.375 56.287 -0.343 0.000 0.935 217 K CB -0.475 31.740 32.500 -0.474 0.000 0.728 217 K HN 0.363 nan 8.250 nan 0.000 0.452 218 Y N 1.188 121.465 120.300 -0.039 0.000 2.583 218 Y HA 0.157 4.711 4.550 0.008 0.000 0.293 218 Y C 0.520 176.385 175.900 -0.058 0.000 1.157 218 Y CA -0.331 57.743 58.100 -0.042 0.000 1.315 218 Y CB 0.153 38.593 38.460 -0.034 0.000 1.021 218 Y HN 0.012 nan 8.280 nan 0.000 0.536 219 I N 0.854 121.446 120.570 0.036 0.000 2.377 219 I HA 0.135 4.309 4.170 0.007 0.000 0.293 219 I C -0.216 175.879 176.117 -0.037 0.000 0.987 219 I CA -0.842 60.452 61.300 -0.010 0.000 1.185 219 I CB 1.312 39.298 38.000 -0.022 0.000 1.341 219 I HN 0.018 nan 8.210 nan 0.000 0.455 220 N N 5.954 124.629 118.700 -0.041 0.000 2.678 220 N HA 0.123 4.867 4.740 0.007 0.000 0.231 220 N C 0.615 176.108 175.510 -0.029 0.000 1.038 220 N CA -0.365 52.664 53.050 -0.036 0.000 0.932 220 N CB 0.671 39.139 38.487 -0.032 0.000 1.176 220 N HN 0.419 nan 8.380 nan 0.000 0.511 221 L N 3.033 124.242 121.223 -0.024 0.000 2.353 221 L HA 0.055 4.399 4.340 0.007 0.000 0.220 221 L C 1.979 178.872 176.870 0.038 0.000 1.133 221 L CA 1.118 55.958 54.840 0.000 0.000 0.798 221 L CB -0.711 41.344 42.059 -0.006 0.000 0.922 221 L HN 0.650 nan 8.230 nan 0.000 0.445 222 A N -1.282 121.556 122.820 0.030 0.000 2.119 222 A HA -0.053 4.271 4.320 0.007 0.000 0.217 222 A C 2.048 179.654 177.584 0.037 0.000 1.153 222 A CA 0.935 52.998 52.037 0.044 0.000 0.692 222 A CB -0.517 18.501 19.000 0.029 0.000 0.799 222 A HN 0.452 nan 8.150 nan 0.000 0.458 223 L N -0.883 120.350 121.223 0.017 0.000 2.492 223 L HA 0.173 4.517 4.340 0.007 0.000 0.223 223 L C 1.240 178.123 176.870 0.021 0.000 1.132 223 L CA -0.176 54.671 54.840 0.012 0.000 0.850 223 L CB -0.507 41.544 42.059 -0.015 0.000 0.966 223 L HN 0.313 nan 8.230 nan 0.000 0.454 224 L N 0.000 121.236 121.223 0.022 0.000 2.949 224 L HA 0.000 4.344 4.340 0.007 0.000 0.249 224 L CA 0.000 54.853 54.840 0.021 0.000 0.813 224 L CB 0.000 42.028 42.059 -0.051 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502