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 3k45_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRPLNCIVAV SQNMGIGKNG DLPWPPLRNE FKYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGRKTWFSI PEKNRPLKDR INIVLSRELK EPPRGAHFLA KSLDDALRLI DATA SEQUENCE EQPDLASKVD MVWIVGGSSV YQEAMNQPGH LRLFVTRIMQ EFESDTFFPE DATA SEQUENCE IDLGKYKLLP EYPGVLSEVQ EEKGIKYKFE VYEKKD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.062 176.094 -0.053 0.000 1.182 1 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 1 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 2 R N 2.016 122.490 120.500 -0.044 0.000 2.055 2 R HA 0.367 4.819 4.340 0.186 0.000 0.221 2 R C -1.663 174.606 176.300 -0.051 0.000 1.154 2 R CA 1.132 57.217 56.100 -0.026 0.000 0.975 2 R CB -0.971 29.334 30.300 0.009 0.000 0.869 2 R HN 0.514 nan 8.270 nan 0.000 0.437 3 P HA 0.024 nan 4.420 nan 0.000 0.269 3 P C -1.357 175.810 177.300 -0.221 0.000 1.209 3 P CA 0.070 63.015 63.100 -0.258 0.000 0.776 3 P CB 0.653 32.026 31.700 -0.543 0.000 0.876 4 L N 3.639 124.758 121.223 -0.172 0.000 2.295 4 L HA 0.347 4.799 4.340 0.186 0.000 0.281 4 L C -0.500 176.298 176.870 -0.120 0.000 1.018 4 L CA -0.218 54.552 54.840 -0.117 0.000 0.841 4 L CB -0.148 41.903 42.059 -0.013 0.000 1.218 4 L HN 0.197 nan 8.230 nan 0.000 0.424 5 N N 4.743 123.280 118.700 -0.272 0.000 2.420 5 N HA 0.208 5.060 4.740 0.186 0.000 0.249 5 N C -0.844 174.705 175.510 0.065 0.000 1.033 5 N CA -0.257 52.625 53.050 -0.281 0.000 0.944 5 N CB 0.852 38.605 38.487 -1.223 0.000 1.113 5 N HN 0.547 nan 8.380 nan 0.000 0.502 6 C N 2.748 122.216 119.300 0.280 0.000 2.388 6 C HA 0.537 5.109 4.460 0.186 0.000 0.362 6 C C 0.976 176.290 174.990 0.540 0.000 1.266 6 C CA -0.819 58.468 59.018 0.450 0.000 2.028 6 C CB -0.392 27.613 27.740 0.442 0.000 2.440 6 C HN 0.642 nan 8.230 nan 0.000 0.547 7 I N 3.234 124.164 120.570 0.599 0.000 2.498 7 I HA 0.794 5.075 4.170 0.186 0.000 0.290 7 I C -0.943 175.407 176.117 0.387 0.000 1.032 7 I CA -0.093 61.523 61.300 0.526 0.000 1.073 7 I CB 1.211 39.511 38.000 0.500 0.000 1.251 7 I HN 0.523 nan 8.210 nan 0.000 0.426 8 V N 6.364 126.378 119.914 0.166 0.000 3.178 8 V HA 0.886 5.118 4.120 0.186 0.000 0.302 8 V C -1.322 174.779 176.094 0.011 0.000 1.262 8 V CA -0.242 62.055 62.300 -0.005 0.000 1.030 8 V CB 2.269 33.725 31.823 -0.613 0.000 1.074 8 V HN 0.869 nan 8.190 nan 0.000 0.438 9 A N 3.562 126.422 122.820 0.067 0.000 2.331 9 A HA 0.905 5.337 4.320 0.186 0.000 0.320 9 A C -0.878 176.747 177.584 0.068 0.000 1.138 9 A CA -0.144 51.911 52.037 0.029 0.000 0.790 9 A CB 1.554 20.586 19.000 0.054 0.000 1.206 9 A HN 1.892 nan 8.150 nan 0.000 0.470 10 V N 0.889 120.757 119.914 -0.078 0.000 2.709 10 V HA 0.823 5.054 4.120 0.186 0.000 0.308 10 V C 0.148 176.246 176.094 0.008 0.000 1.062 10 V CA -0.217 62.107 62.300 0.040 0.000 0.901 10 V CB 0.940 32.720 31.823 -0.073 0.000 1.003 10 V HN 1.252 nan 8.190 nan 0.000 0.425 11 S N 2.625 118.449 115.700 0.207 0.000 2.634 11 S HA 0.248 4.829 4.470 0.186 0.000 0.261 11 S C 0.861 175.567 174.600 0.176 0.000 1.271 11 S CA 0.092 58.429 58.200 0.229 0.000 0.985 11 S CB 0.894 64.403 63.200 0.515 0.000 0.968 11 S HN 0.849 nan 8.310 nan 0.000 0.568 12 Q N 0.936 120.828 119.800 0.154 0.000 2.234 12 Q HA -0.126 4.326 4.340 0.186 0.000 0.206 12 Q C 1.082 177.164 176.000 0.137 0.000 0.980 12 Q CA 1.410 57.278 55.803 0.108 0.000 0.869 12 Q CB -0.292 28.487 28.738 0.068 0.000 0.912 12 Q HN 0.841 nan 8.270 nan 0.000 0.436 13 N N -0.614 118.204 118.700 0.197 0.000 2.322 13 N HA -0.020 4.831 4.740 0.186 0.000 0.216 13 N C -0.067 175.661 175.510 0.362 0.000 1.144 13 N CA 0.195 53.390 53.050 0.242 0.000 0.830 13 N CB 0.501 39.148 38.487 0.267 0.000 1.034 13 N HN 0.087 nan 8.380 nan 0.000 0.484 14 M N -1.408 118.376 119.600 0.307 0.000 2.899 14 M HA -0.121 4.471 4.480 0.186 0.000 0.195 14 M C 0.456 177.019 176.300 0.437 0.000 0.603 14 M CA 0.572 56.087 55.300 0.358 0.000 0.712 14 M CB -2.375 30.431 32.600 0.343 0.000 2.569 14 M HN 0.361 nan 8.290 nan 0.000 0.406 15 G N 1.186 110.175 108.800 0.316 0.000 2.406 15 G HA2 0.487 4.559 3.960 0.186 0.000 0.251 15 G HA3 0.487 4.559 3.960 0.186 0.000 0.251 15 G C 1.069 176.046 174.900 0.128 0.000 1.271 15 G CA -0.028 45.078 45.100 0.010 0.000 0.859 15 G HN 0.754 nan 8.290 nan 0.000 0.540 16 I N -0.117 120.436 120.570 -0.029 0.000 4.526 16 I HA 0.511 4.793 4.170 0.186 0.000 0.330 16 I C 0.656 176.656 176.117 -0.194 0.000 1.323 16 I CA -0.274 61.046 61.300 0.033 0.000 1.218 16 I CB 0.903 39.022 38.000 0.197 0.000 1.233 16 I HN 0.549 nan 8.210 nan 0.000 0.430 17 G N 1.471 110.109 108.800 -0.271 0.000 2.720 17 G HA2 0.607 4.679 3.960 0.186 0.000 0.295 17 G HA3 0.607 4.679 3.960 0.186 0.000 0.295 17 G C -2.028 172.705 174.900 -0.278 0.000 1.437 17 G CA -0.605 44.327 45.100 -0.281 0.000 0.886 17 G HN 0.064 nan 8.290 nan 0.000 0.509 18 K N 0.910 121.159 120.400 -0.252 0.000 2.581 18 K HA 0.457 4.889 4.320 0.186 0.000 0.249 18 K C 0.406 176.920 176.600 -0.143 0.000 0.966 18 K CA -0.554 55.625 56.287 -0.180 0.000 0.811 18 K CB 0.666 33.064 32.500 -0.170 0.000 1.223 18 K HN 0.374 nan 8.250 nan 0.000 0.438 19 N N 3.051 121.693 118.700 -0.097 0.000 2.681 19 N HA -0.233 4.619 4.740 0.186 0.000 0.250 19 N C 0.535 175.997 175.510 -0.080 0.000 1.133 19 N CA 1.933 54.938 53.050 -0.075 0.000 0.732 19 N CB -1.132 37.316 38.487 -0.066 0.000 1.107 19 N HN 1.141 nan 8.380 nan 0.000 0.559 20 G N -1.504 107.242 108.800 -0.090 0.000 2.194 20 G HA2 -0.283 3.789 3.960 0.186 0.000 0.236 20 G HA3 -0.283 3.789 3.960 0.186 0.000 0.236 20 G C -0.204 174.628 174.900 -0.112 0.000 0.987 20 G CA 0.604 45.656 45.100 -0.080 0.000 0.635 20 G HN 0.696 nan 8.290 nan 0.000 0.520 21 D N -0.737 119.567 120.400 -0.160 0.000 2.712 21 D HA 0.692 5.444 4.640 0.186 0.000 0.252 21 D C 0.694 176.796 176.300 -0.331 0.000 1.123 21 D CA -0.763 53.107 54.000 -0.217 0.000 1.109 21 D CB 0.677 41.355 40.800 -0.203 0.000 1.313 21 D HN 0.171 nan 8.370 nan 0.000 0.629 22 L N 0.894 121.838 121.223 -0.466 0.000 2.395 22 L HA 0.316 4.768 4.340 0.186 0.000 0.269 22 L C -1.430 174.884 176.870 -0.928 0.000 1.133 22 L CA -1.429 52.905 54.840 -0.843 0.000 0.812 22 L CB 0.967 42.421 42.059 -1.009 0.000 1.125 22 L HN 0.407 nan 8.230 nan 0.000 0.452 23 P HA -0.074 nan 4.420 nan 0.000 0.223 23 P C -0.834 176.097 177.300 -0.615 0.000 1.151 23 P CA 0.749 63.430 63.100 -0.697 0.000 0.787 23 P CB 0.085 31.514 31.700 -0.452 0.000 0.788 24 W N -0.556 120.363 121.300 -0.635 0.000 2.576 24 W HA 0.661 5.430 4.660 0.182 0.000 0.360 24 W C -2.499 173.809 176.519 -0.351 0.000 1.109 24 W CA -2.936 53.914 57.345 -0.825 0.000 1.237 24 W CB -1.325 27.455 29.460 -1.132 0.000 1.369 24 W HN -0.338 nan 8.180 nan 0.000 0.609 25 P HA 0.216 nan 4.420 nan 0.000 0.272 25 P C -2.351 175.004 177.300 0.092 0.000 1.240 25 P CA -1.273 61.850 63.100 0.040 0.000 0.791 25 P CB -0.265 31.480 31.700 0.074 0.000 0.978 26 P HA 0.121 nan 4.420 nan 0.000 0.264 26 P C -0.606 176.728 177.300 0.056 0.000 1.193 26 P CA 0.605 63.718 63.100 0.022 0.000 0.763 26 P CB 0.143 31.818 31.700 -0.042 0.000 0.810 27 L N 3.032 124.294 121.223 0.065 0.000 2.321 27 L HA 0.378 4.830 4.340 0.186 0.000 0.272 27 L C 1.891 178.797 176.870 0.060 0.000 1.050 27 L CA -0.473 54.370 54.840 0.004 0.000 0.893 27 L CB 0.803 42.752 42.059 -0.183 0.000 1.272 27 L HN 0.354 nan 8.230 nan 0.000 0.435 28 R N 1.510 122.065 120.500 0.091 0.000 2.115 28 R HA -0.133 4.319 4.340 0.186 0.000 0.230 28 R C 1.431 177.860 176.300 0.215 0.000 1.111 28 R CA 1.709 57.902 56.100 0.155 0.000 0.976 28 R CB -0.935 29.433 30.300 0.113 0.000 0.870 28 R HN 0.575 nan 8.270 nan 0.000 0.445 29 N N 0.480 119.290 118.700 0.183 0.000 2.171 29 N HA -0.124 4.728 4.740 0.186 0.000 0.184 29 N C 1.674 177.351 175.510 0.280 0.000 1.021 29 N CA 1.159 54.353 53.050 0.239 0.000 0.854 29 N CB -0.228 38.429 38.487 0.284 0.000 0.994 29 N HN 0.523 nan 8.380 nan 0.000 0.426 30 E N 0.481 120.762 120.200 0.135 0.000 2.085 30 E HA -0.161 4.301 4.350 0.186 0.000 0.194 30 E C 1.673 178.444 176.600 0.284 0.000 0.994 30 E CA 0.675 57.139 56.400 0.105 0.000 0.801 30 E CB -0.265 29.259 29.700 -0.293 0.000 0.743 30 E HN 0.286 nan 8.360 nan 0.000 0.453 31 F N 1.626 121.640 119.950 0.106 0.000 2.186 31 F HA -0.110 4.535 4.527 0.197 0.000 0.299 31 F C 2.166 178.074 175.800 0.179 0.000 1.090 31 F CA 1.331 59.411 58.000 0.134 0.000 1.307 31 F CB 0.014 39.049 39.000 0.059 0.000 1.019 31 F HN -0.085 nan 8.300 nan 0.000 0.489 32 K N -1.087 119.373 120.400 0.100 0.000 2.097 32 K HA -0.253 4.179 4.320 0.186 0.000 0.206 32 K C 2.027 178.584 176.600 -0.071 0.000 1.049 32 K CA 1.859 58.132 56.287 -0.024 0.000 0.933 32 K CB -0.590 31.959 32.500 0.082 0.000 0.717 32 K HN 0.466 nan 8.250 nan 0.000 0.442 33 Y N 0.268 120.511 120.300 -0.095 0.000 2.163 33 Y HA -0.249 4.426 4.550 0.209 0.000 0.288 33 Y C 2.054 177.787 175.900 -0.280 0.000 1.136 33 Y CA 1.335 59.298 58.100 -0.229 0.000 1.147 33 Y CB -0.253 38.000 38.460 -0.346 0.000 0.987 33 Y HN 0.033 nan 8.280 nan 0.000 0.509 34 F N 1.286 121.036 119.950 -0.334 0.000 2.095 34 F HA -0.293 4.372 4.527 0.231 0.000 0.298 34 F C 2.258 177.657 175.800 -0.669 0.000 1.104 34 F CA 2.082 59.779 58.000 -0.505 0.000 1.232 34 F CB -0.561 38.268 39.000 -0.285 0.000 0.987 34 F HN 0.117 nan 8.300 nan 0.000 0.475 35 Q N 0.410 119.787 119.800 -0.704 0.000 2.020 35 Q HA -0.251 4.201 4.340 0.186 0.000 0.202 35 Q C 2.457 178.070 176.000 -0.644 0.000 0.982 35 Q CA 1.989 57.359 55.803 -0.721 0.000 0.838 35 Q CB -0.740 27.667 28.738 -0.552 0.000 0.899 35 Q HN 0.502 nan 8.270 nan 0.000 0.423 36 R N -0.068 120.119 120.500 -0.522 0.000 2.080 36 R HA -0.138 4.313 4.340 0.186 0.000 0.236 36 R C 2.299 178.247 176.300 -0.587 0.000 1.137 36 R CA 1.625 57.460 56.100 -0.442 0.000 0.943 36 R CB -0.011 30.098 30.300 -0.318 0.000 0.846 36 R HN 0.151 nan 8.270 nan 0.000 0.431 37 M N 0.259 119.339 119.600 -0.866 0.000 2.099 37 M HA -0.100 4.492 4.480 0.186 0.000 0.262 37 M C 2.446 177.981 176.300 -1.275 0.000 1.067 37 M CA 2.286 56.984 55.300 -1.004 0.000 1.124 37 M CB -1.316 30.491 32.600 -1.323 0.000 1.353 37 M HN 0.342 nan 8.290 nan 0.000 0.410 38 T N -3.005 110.569 114.554 -1.634 0.000 2.995 38 T HA -0.043 4.419 4.350 0.186 0.000 0.269 38 T C 1.632 175.833 174.700 -0.832 0.000 1.091 38 T CA 1.672 62.724 62.100 -1.747 0.000 1.128 38 T CB -0.589 67.303 68.868 -1.627 0.000 0.891 38 T HN 0.294 nan 8.240 nan 0.000 0.492 39 T N 1.488 115.669 114.554 -0.621 0.000 3.031 39 T HA 0.099 4.561 4.350 0.186 0.000 0.254 39 T C 0.806 175.376 174.700 -0.217 0.000 1.060 39 T CA 0.475 62.369 62.100 -0.343 0.000 1.135 39 T CB -0.143 68.544 68.868 -0.301 0.000 0.896 39 T HN 0.388 nan 8.240 nan 0.000 0.472 40 T N 4.058 118.474 114.554 -0.230 0.000 2.775 40 T HA 0.325 4.787 4.350 0.186 0.000 0.287 40 T C 0.554 175.225 174.700 -0.048 0.000 0.909 40 T CA -0.436 61.588 62.100 -0.126 0.000 1.081 40 T CB 0.125 68.915 68.868 -0.129 0.000 0.891 40 T HN 0.405 nan 8.240 nan 0.000 0.544 41 S N 2.269 117.952 115.700 -0.028 0.000 2.645 41 S HA 0.240 4.821 4.470 0.186 0.000 0.266 41 S C 1.525 176.130 174.600 0.007 0.000 1.258 41 S CA -0.313 57.891 58.200 0.008 0.000 0.990 41 S CB 1.051 64.253 63.200 0.002 0.000 0.967 41 S HN 0.607 nan 8.310 nan 0.000 0.556 42 S N -0.142 115.567 115.700 0.016 0.000 2.548 42 S HA 0.273 4.855 4.470 0.186 0.000 0.215 42 S C 0.108 174.711 174.600 0.004 0.000 0.976 42 S CA -0.232 57.975 58.200 0.012 0.000 0.908 42 S CB -0.484 62.728 63.200 0.020 0.000 0.781 42 S HN 0.724 nan 8.310 nan 0.000 0.519 43 V N 2.263 122.177 119.914 0.001 0.000 2.623 43 V HA 0.437 4.669 4.120 0.186 0.000 0.304 43 V C -1.240 174.850 176.094 -0.005 0.000 1.054 43 V CA -1.165 61.134 62.300 -0.002 0.000 0.882 43 V CB 1.706 33.529 31.823 -0.001 0.000 1.002 43 V HN 0.234 nan 8.190 nan 0.000 0.424 44 E N 2.788 122.985 120.200 -0.007 0.000 2.417 44 E HA 0.457 4.918 4.350 0.186 0.000 0.261 44 E C 1.217 177.812 176.600 -0.007 0.000 1.000 44 E CA 0.818 57.213 56.400 -0.008 0.000 0.919 44 E CB 0.045 29.741 29.700 -0.008 0.000 0.955 44 E HN 1.216 nan 8.360 nan 0.000 0.455 45 G N 2.397 111.192 108.800 -0.009 0.000 2.194 45 G HA2 -0.286 3.786 3.960 0.186 0.000 0.236 45 G HA3 -0.286 3.786 3.960 0.186 0.000 0.236 45 G C -0.032 174.864 174.900 -0.008 0.000 0.987 45 G CA 0.001 45.096 45.100 -0.008 0.000 0.635 45 G HN 0.408 nan 8.290 nan 0.000 0.520 46 K N 0.552 120.947 120.400 -0.008 0.000 2.207 46 K HA 0.592 5.024 4.320 0.186 0.000 0.255 46 K C -0.052 176.542 176.600 -0.010 0.000 0.941 46 K CA -0.605 55.677 56.287 -0.007 0.000 0.825 46 K CB 1.574 34.072 32.500 -0.004 0.000 1.119 46 K HN 0.335 nan 8.250 nan 0.000 0.430 47 Q N 1.301 121.093 119.800 -0.012 0.000 2.257 47 Q HA 0.291 4.743 4.340 0.186 0.000 0.262 47 Q C -0.469 175.535 176.000 0.006 0.000 0.997 47 Q CA -1.120 54.675 55.803 -0.014 0.000 0.873 47 Q CB 1.154 29.873 28.738 -0.032 0.000 1.312 47 Q HN 0.381 nan 8.270 nan 0.000 0.450 48 N N 0.968 119.679 118.700 0.018 0.000 2.399 48 N HA 0.384 5.236 4.740 0.186 0.000 0.250 48 N C -1.035 174.519 175.510 0.074 0.000 1.272 48 N CA -0.170 52.926 53.050 0.077 0.000 0.928 48 N CB 0.535 39.099 38.487 0.129 0.000 1.158 48 N HN 0.471 nan 8.380 nan 0.000 0.463 49 L N 0.096 121.396 121.223 0.129 0.000 2.408 49 L HA 0.593 5.045 4.340 0.186 0.000 0.268 49 L C -1.088 175.892 176.870 0.183 0.000 0.986 49 L CA -0.869 54.043 54.840 0.121 0.000 0.820 49 L CB 1.647 43.757 42.059 0.085 0.000 1.303 49 L HN 0.335 nan 8.230 nan 0.000 0.411 50 V N 2.311 122.329 119.914 0.175 0.000 2.513 50 V HA 0.627 4.859 4.120 0.186 0.000 0.299 50 V C -0.340 175.864 176.094 0.185 0.000 1.035 50 V CA -0.518 61.907 62.300 0.209 0.000 0.889 50 V CB 1.645 33.586 31.823 0.196 0.000 0.988 50 V HN 0.657 nan 8.190 nan 0.000 0.440 51 I N 6.038 126.713 120.570 0.175 0.000 2.404 51 I HA 0.691 4.973 4.170 0.186 0.000 0.293 51 I C -0.020 176.172 176.117 0.124 0.000 0.992 51 I CA -0.539 60.836 61.300 0.125 0.000 1.149 51 I CB 1.852 39.908 38.000 0.093 0.000 1.315 51 I HN 0.890 nan 8.210 nan 0.000 0.446 52 M N 3.849 123.508 119.600 0.098 0.000 2.569 52 M HA 0.702 5.293 4.480 0.186 0.000 0.279 52 M C -0.449 175.881 176.300 0.049 0.000 1.253 52 M CA -0.711 54.636 55.300 0.079 0.000 0.867 52 M CB 1.861 34.547 32.600 0.144 0.000 1.727 52 M HN 0.489 nan 8.290 nan 0.000 0.467 53 G N 0.868 109.682 108.800 0.023 0.000 2.636 53 G HA2 0.201 4.273 3.960 0.186 0.000 0.246 53 G HA3 0.201 4.273 3.960 0.186 0.000 0.246 53 G C 0.430 175.384 174.900 0.089 0.000 1.216 53 G CA -0.467 44.654 45.100 0.035 0.000 0.854 53 G HN 0.918 nan 8.290 nan 0.000 0.572 54 R N 0.360 120.921 120.500 0.101 0.000 2.081 54 R HA -0.068 4.384 4.340 0.186 0.000 0.235 54 R C 2.242 178.727 176.300 0.308 0.000 1.131 54 R CA 1.639 57.851 56.100 0.186 0.000 0.960 54 R CB -0.395 30.021 30.300 0.193 0.000 0.856 54 R HN 0.637 nan 8.270 nan 0.000 0.436 55 K N -0.669 119.857 120.400 0.211 0.000 2.057 55 K HA -0.052 4.379 4.320 0.186 0.000 0.206 55 K C 2.139 178.834 176.600 0.159 0.000 1.050 55 K CA 1.893 58.297 56.287 0.196 0.000 0.935 55 K CB -0.183 32.376 32.500 0.099 0.000 0.715 55 K HN 0.164 nan 8.250 nan 0.000 0.439 56 T N 1.031 115.647 114.554 0.105 0.000 2.684 56 T HA -0.208 4.254 4.350 0.186 0.000 0.267 56 T C 1.211 175.953 174.700 0.070 0.000 1.036 56 T CA 1.209 63.344 62.100 0.058 0.000 1.148 56 T CB -0.298 68.592 68.868 0.036 0.000 0.863 56 T HN 0.456 nan 8.240 nan 0.000 0.436 57 W N 1.246 122.497 121.300 -0.082 0.000 2.317 57 W HA -0.208 4.555 4.660 0.172 0.000 0.318 57 W C 1.536 177.903 176.519 -0.252 0.000 1.227 57 W CA 1.169 58.387 57.345 -0.213 0.000 1.269 57 W CB -0.745 28.488 29.460 -0.378 0.000 1.155 57 W HN 0.307 nan 8.180 nan 0.000 0.484 58 F N 1.736 121.727 119.950 0.068 0.000 2.502 58 F HA -0.186 4.457 4.527 0.194 0.000 0.298 58 F C 2.892 178.610 175.800 -0.136 0.000 1.111 58 F CA 1.559 59.516 58.000 -0.071 0.000 1.445 58 F CB -0.618 38.428 39.000 0.077 0.000 1.081 58 F HN -0.113 nan 8.300 nan 0.000 0.558 59 S N 0.341 116.051 115.700 0.017 0.000 2.428 59 S HA -0.054 4.528 4.470 0.186 0.000 0.230 59 S C 0.798 175.313 174.600 -0.142 0.000 1.014 59 S CA 0.163 58.331 58.200 -0.054 0.000 0.957 59 S CB -0.854 62.314 63.200 -0.055 0.000 0.784 59 S HN 0.226 nan 8.310 nan 0.000 0.499 60 I N 3.394 123.827 120.570 -0.227 0.000 2.598 60 I HA 0.198 4.479 4.170 0.186 0.000 0.284 60 I C -2.382 173.572 176.117 -0.271 0.000 1.140 60 I CA -2.250 58.886 61.300 -0.274 0.000 1.420 60 I CB 0.284 38.062 38.000 -0.370 0.000 1.387 60 I HN 0.031 nan 8.210 nan 0.000 0.553 61 P HA -0.104 nan 4.420 nan 0.000 0.261 61 P C 0.657 177.840 177.300 -0.194 0.000 1.173 61 P CA 0.311 63.307 63.100 -0.173 0.000 0.760 61 P CB 0.471 32.079 31.700 -0.154 0.000 0.783 62 E N 5.040 125.146 120.200 -0.157 0.000 2.171 62 E HA -0.290 4.172 4.350 0.186 0.000 0.197 62 E C 1.517 178.043 176.600 -0.124 0.000 0.997 62 E CA 1.256 57.565 56.400 -0.152 0.000 0.810 62 E CB -0.009 29.647 29.700 -0.074 0.000 0.738 62 E HN 0.371 nan 8.360 nan 0.000 0.467 63 K N 0.020 120.363 120.400 -0.094 0.000 2.442 63 K HA -0.116 4.316 4.320 0.186 0.000 0.198 63 K C 0.488 177.047 176.600 -0.067 0.000 1.042 63 K CA 1.013 57.260 56.287 -0.067 0.000 0.958 63 K CB 0.013 32.483 32.500 -0.051 0.000 0.766 63 K HN 0.082 nan 8.250 nan 0.000 0.474 64 N N 0.965 119.605 118.700 -0.100 0.000 2.204 64 N HA 0.098 4.950 4.740 0.186 0.000 0.219 64 N C -0.504 174.935 175.510 -0.119 0.000 1.151 64 N CA -0.070 52.935 53.050 -0.075 0.000 0.867 64 N CB 0.716 39.165 38.487 -0.062 0.000 1.043 64 N HN 0.191 nan 8.380 nan 0.000 0.516 65 R N 1.209 121.591 120.500 -0.197 0.000 2.589 65 R HA 0.452 4.904 4.340 0.186 0.000 0.293 65 R C -2.149 174.102 176.300 -0.081 0.000 0.963 65 R CA -1.408 54.521 56.100 -0.285 0.000 0.905 65 R CB 1.127 31.014 30.300 -0.689 0.000 1.144 65 R HN 0.013 nan 8.270 nan 0.000 0.459 66 P HA 0.044 nan 4.420 nan 0.000 0.273 66 P C -0.320 177.035 177.300 0.092 0.000 1.250 66 P CA -0.351 62.846 63.100 0.161 0.000 0.793 66 P CB 0.651 32.482 31.700 0.218 0.000 1.011 67 L N -0.254 121.057 121.223 0.146 0.000 2.584 67 L HA 0.103 4.555 4.340 0.186 0.000 0.272 67 L C 1.443 178.376 176.870 0.105 0.000 1.195 67 L CA 0.033 54.947 54.840 0.124 0.000 0.920 67 L CB -0.751 41.406 42.059 0.163 0.000 1.173 67 L HN 0.504 nan 8.230 nan 0.000 0.489 68 K N 2.149 122.588 120.400 0.065 0.000 2.414 68 K HA 0.037 4.469 4.320 0.186 0.000 0.272 68 K C 0.734 177.346 176.600 0.020 0.000 0.993 68 K CA 0.036 56.353 56.287 0.050 0.000 0.964 68 K CB -0.043 32.474 32.500 0.029 0.000 0.925 68 K HN 0.824 nan 8.250 nan 0.000 0.487 69 D N -0.500 119.917 120.400 0.027 0.000 3.012 69 D HA -0.150 4.602 4.640 0.186 0.000 0.222 69 D C -0.379 175.906 176.300 -0.024 0.000 1.167 69 D CA 1.594 55.590 54.000 -0.007 0.000 0.854 69 D CB -0.701 40.080 40.800 -0.032 0.000 1.107 69 D HN 0.698 nan 8.370 nan 0.000 0.421 70 R N -0.556 119.949 120.500 0.008 0.000 2.795 70 R HA 0.666 5.118 4.340 0.186 0.000 0.275 70 R C 0.098 176.416 176.300 0.030 0.000 0.981 70 R CA -0.820 55.284 56.100 0.006 0.000 0.917 70 R CB 1.686 31.987 30.300 0.001 0.000 1.202 70 R HN -0.060 nan 8.270 nan 0.000 0.469 71 I N 1.910 122.469 120.570 -0.017 0.000 2.416 71 I HA 0.102 4.383 4.170 0.186 0.000 0.288 71 I C -0.035 176.208 176.117 0.210 0.000 1.051 71 I CA 0.151 61.410 61.300 -0.068 0.000 1.375 71 I CB 0.552 38.527 38.000 -0.040 0.000 1.407 71 I HN 0.357 nan 8.210 nan 0.000 0.516 72 N N 7.929 126.935 118.700 0.510 0.000 2.424 72 N HA 0.495 5.347 4.740 0.186 0.000 0.271 72 N C -0.873 174.769 175.510 0.220 0.000 0.985 72 N CA -0.494 52.762 53.050 0.343 0.000 0.921 72 N CB 1.945 40.642 38.487 0.350 0.000 1.149 72 N HN 0.390 nan 8.380 nan 0.000 0.492 73 I N 2.356 123.021 120.570 0.158 0.000 2.404 73 I HA 0.335 4.617 4.170 0.186 0.000 0.293 73 I C -0.161 175.945 176.117 -0.018 0.000 0.992 73 I CA -0.961 60.394 61.300 0.091 0.000 1.149 73 I CB 1.949 40.019 38.000 0.117 0.000 1.315 73 I HN 0.022 nan 8.210 nan 0.000 0.446 74 V N 6.915 126.745 119.914 -0.141 0.000 2.435 74 V HA 0.398 4.630 4.120 0.186 0.000 0.290 74 V C 0.112 176.150 176.094 -0.092 0.000 1.030 74 V CA -0.656 61.531 62.300 -0.189 0.000 0.881 74 V CB 1.915 33.442 31.823 -0.493 0.000 0.983 74 V HN 0.468 nan 8.190 nan 0.000 0.445 75 L N 3.976 125.176 121.223 -0.039 0.000 2.276 75 L HA 0.691 5.143 4.340 0.186 0.000 0.286 75 L C 0.170 177.038 176.870 -0.004 0.000 1.061 75 L CA 0.246 55.078 54.840 -0.013 0.000 0.807 75 L CB 1.450 43.511 42.059 0.003 0.000 1.177 75 L HN 0.735 nan 8.230 nan 0.000 0.429 76 S N 2.206 117.906 115.700 -0.000 0.000 2.548 76 S HA 0.392 4.973 4.470 0.186 0.000 0.278 76 S C 0.127 174.735 174.600 0.014 0.000 1.150 76 S CA -0.724 57.486 58.200 0.017 0.000 0.907 76 S CB 1.641 64.857 63.200 0.027 0.000 1.108 76 S HN 0.717 nan 8.310 nan 0.000 0.459 77 R N 1.730 122.241 120.500 0.018 0.000 2.254 77 R HA 0.234 4.685 4.340 0.186 0.000 0.195 77 R C 1.102 177.411 176.300 0.014 0.000 0.957 77 R CA 0.554 56.662 56.100 0.014 0.000 1.024 77 R CB 0.262 30.570 30.300 0.014 0.000 0.952 77 R HN 0.666 nan 8.270 nan 0.000 0.484 78 E N 0.224 120.436 120.200 0.019 0.000 2.290 78 E HA 0.128 4.590 4.350 0.186 0.000 0.199 78 E C 0.060 176.671 176.600 0.019 0.000 0.912 78 E CA -0.133 56.277 56.400 0.018 0.000 0.924 78 E CB 0.393 30.104 29.700 0.018 0.000 0.901 78 E HN 0.087 nan 8.360 nan 0.000 0.487 79 L N 1.810 123.051 121.223 0.029 0.000 2.483 79 L HA 0.015 4.467 4.340 0.186 0.000 0.276 79 L C 1.024 177.902 176.870 0.014 0.000 1.213 79 L CA 0.190 55.048 54.840 0.029 0.000 0.843 79 L CB 0.354 42.439 42.059 0.044 0.000 1.107 79 L HN -0.061 nan 8.230 nan 0.000 0.487 80 K N 0.580 120.986 120.400 0.011 0.000 2.370 80 K HA 0.180 4.611 4.320 0.186 0.000 0.194 80 K C -0.305 176.296 176.600 0.001 0.000 1.070 80 K CA 0.408 56.698 56.287 0.006 0.000 0.998 80 K CB 0.626 33.129 32.500 0.006 0.000 0.911 80 K HN 0.543 nan 8.250 nan 0.000 0.533 81 E N 0.215 120.414 120.200 -0.003 0.000 2.256 81 E HA 0.324 4.786 4.350 0.186 0.000 0.267 81 E C -2.690 173.886 176.600 -0.040 0.000 0.892 81 E CA -2.658 53.733 56.400 -0.015 0.000 0.775 81 E CB 1.607 31.301 29.700 -0.010 0.000 1.207 81 E HN -0.205 nan 8.360 nan 0.000 0.420 82 P HA 0.033 nan 4.420 nan 0.000 0.265 82 P C -2.437 174.767 177.300 -0.160 0.000 1.193 82 P CA -0.811 62.195 63.100 -0.157 0.000 0.765 82 P CB -0.312 31.276 31.700 -0.186 0.000 0.823 83 P HA 0.026 nan 4.420 nan 0.000 0.267 83 P C 0.201 177.451 177.300 -0.084 0.000 1.201 83 P CA 0.321 63.344 63.100 -0.129 0.000 0.775 83 P CB 0.188 31.617 31.700 -0.452 0.000 0.854 84 R N 1.953 122.503 120.500 0.084 0.000 2.504 84 R HA 0.363 4.814 4.340 0.186 0.000 0.291 84 R C 1.539 177.921 176.300 0.136 0.000 0.974 84 R CA 0.554 56.701 56.100 0.078 0.000 1.077 84 R CB -1.761 28.604 30.300 0.108 0.000 0.926 84 R HN 0.960 nan 8.270 nan 0.000 0.407 85 G N -0.166 108.648 108.800 0.022 0.000 2.258 85 G HA2 0.103 4.175 3.960 0.186 0.000 0.233 85 G HA3 0.103 4.175 3.960 0.186 0.000 0.233 85 G C 0.736 175.554 174.900 -0.137 0.000 1.006 85 G CA 0.424 45.542 45.100 0.030 0.000 0.620 85 G HN 2.156 nan 8.290 nan 0.000 0.511 86 A N 0.451 123.089 122.820 -0.303 0.000 2.388 86 A HA 0.646 5.078 4.320 0.186 0.000 0.257 86 A C 1.157 178.418 177.584 -0.539 0.000 1.095 86 A CA 0.572 52.254 52.037 -0.592 0.000 0.791 86 A CB 0.139 18.560 19.000 -0.964 0.000 1.029 86 A HN 0.425 nan 8.150 nan 0.000 0.489 87 H N 1.180 120.088 119.070 -0.269 0.000 2.403 87 H HA 0.100 4.773 4.556 0.196 0.000 0.298 87 H C -0.521 174.296 175.328 -0.852 0.000 1.059 87 H CA 1.328 57.073 56.048 -0.504 0.000 1.363 87 H CB 0.067 29.578 29.762 -0.417 0.000 1.410 87 H HN 0.618 nan 8.280 nan 0.000 0.528 88 F N -0.263 119.677 119.950 -0.017 0.000 2.613 88 F HA 0.334 4.962 4.527 0.170 0.000 0.310 88 F C -0.552 175.175 175.800 -0.121 0.000 1.085 88 F CA -1.190 56.779 58.000 -0.052 0.000 0.945 88 F CB 2.058 41.049 39.000 -0.016 0.000 1.298 88 F HN -0.208 nan 8.300 nan 0.000 0.455 89 L N 2.295 123.580 121.223 0.104 0.000 2.329 89 L HA 0.987 5.439 4.340 0.186 0.000 0.279 89 L C -1.046 175.845 176.870 0.035 0.000 1.014 89 L CA -0.312 54.531 54.840 0.004 0.000 0.814 89 L CB 1.502 43.540 42.059 -0.036 0.000 1.257 89 L HN 0.724 nan 8.230 nan 0.000 0.424 90 A N 3.974 126.798 122.820 0.005 0.000 2.435 90 A HA 0.548 4.980 4.320 0.186 0.000 0.304 90 A C 0.051 177.634 177.584 -0.002 0.000 1.064 90 A CA -0.361 51.678 52.037 0.002 0.000 0.727 90 A CB 1.318 20.314 19.000 -0.006 0.000 1.284 90 A HN 0.890 nan 8.150 nan 0.000 0.415 91 K N 0.099 120.499 120.400 -0.000 0.000 2.444 91 K HA 0.211 4.643 4.320 0.186 0.000 0.193 91 K C 0.212 176.814 176.600 0.003 0.000 1.024 91 K CA 0.948 57.236 56.287 0.002 0.000 1.077 91 K CB -0.021 32.481 32.500 0.003 0.000 0.833 91 K HN 0.765 nan 8.250 nan 0.000 0.517 92 S N -0.715 114.986 115.700 0.001 0.000 2.565 92 S HA 0.201 4.783 4.470 0.186 0.000 0.269 92 S C 0.215 174.816 174.600 0.002 0.000 1.153 92 S CA -1.030 57.172 58.200 0.003 0.000 0.835 92 S CB 1.199 64.400 63.200 0.002 0.000 1.122 92 S HN 0.028 nan 8.310 nan 0.000 0.462 93 L N 2.001 123.228 121.223 0.007 0.000 2.042 93 L HA 0.073 4.525 4.340 0.186 0.000 0.210 93 L C 2.435 179.307 176.870 0.003 0.000 1.076 93 L CA 3.184 58.030 54.840 0.010 0.000 0.749 93 L CB -1.343 40.727 42.059 0.019 0.000 0.893 93 L HN 1.047 nan 8.230 nan 0.000 0.432 94 D N -1.511 118.890 120.400 0.002 0.000 2.104 94 D HA -0.268 4.484 4.640 0.186 0.000 0.194 94 D C 1.770 178.062 176.300 -0.014 0.000 0.994 94 D CA 1.533 55.531 54.000 -0.003 0.000 0.830 94 D CB -0.759 40.041 40.800 -0.001 0.000 0.959 94 D HN 0.495 nan 8.370 nan 0.000 0.452 95 D N -0.178 120.213 120.400 -0.014 0.000 2.123 95 D HA -0.009 4.743 4.640 0.186 0.000 0.196 95 D C 2.497 178.772 176.300 -0.042 0.000 0.992 95 D CA 1.770 55.755 54.000 -0.025 0.000 0.833 95 D CB -0.498 40.291 40.800 -0.018 0.000 0.954 95 D HN 0.490 nan 8.370 nan 0.000 0.455 96 A N 0.225 123.025 122.820 -0.033 0.000 1.898 96 A HA -0.094 4.338 4.320 0.186 0.000 0.216 96 A C 2.350 179.899 177.584 -0.058 0.000 1.181 96 A CA 0.895 52.903 52.037 -0.048 0.000 0.620 96 A CB -0.723 18.266 19.000 -0.019 0.000 0.819 96 A HN 0.225 nan 8.150 nan 0.000 0.442 97 L N -1.461 119.741 121.223 -0.036 0.000 2.093 97 L HA -0.122 4.330 4.340 0.186 0.000 0.208 97 L C 2.804 179.646 176.870 -0.047 0.000 1.085 97 L CA 1.314 56.134 54.840 -0.034 0.000 0.755 97 L CB -0.432 41.618 42.059 -0.015 0.000 0.904 97 L HN 0.354 nan 8.230 nan 0.000 0.435 98 R N -0.062 120.410 120.500 -0.046 0.000 2.081 98 R HA -0.183 4.269 4.340 0.186 0.000 0.235 98 R C 2.269 178.524 176.300 -0.076 0.000 1.131 98 R CA 1.278 57.349 56.100 -0.049 0.000 0.960 98 R CB -0.289 29.987 30.300 -0.040 0.000 0.856 98 R HN 0.160 nan 8.270 nan 0.000 0.436 99 L N 1.029 122.188 121.223 -0.107 0.000 2.012 99 L HA -0.157 4.295 4.340 0.186 0.000 0.210 99 L C 1.862 178.622 176.870 -0.184 0.000 1.073 99 L CA 1.754 56.491 54.840 -0.173 0.000 0.748 99 L CB -0.342 41.562 42.059 -0.258 0.000 0.891 99 L HN 0.176 nan 8.230 nan 0.000 0.431 100 I N -0.428 120.049 120.570 -0.155 0.000 2.335 100 I HA -0.249 4.033 4.170 0.186 0.000 0.251 100 I C 1.804 177.869 176.117 -0.088 0.000 1.129 100 I CA 1.003 62.228 61.300 -0.124 0.000 1.402 100 I CB -0.295 37.655 38.000 -0.083 0.000 1.069 100 I HN 0.286 nan 8.210 nan 0.000 0.424 101 E N 0.300 120.456 120.200 -0.073 0.000 2.489 101 E HA 0.014 4.476 4.350 0.186 0.000 0.193 101 E C 0.347 176.917 176.600 -0.050 0.000 1.057 101 E CA 0.126 56.495 56.400 -0.051 0.000 0.866 101 E CB -0.044 29.633 29.700 -0.039 0.000 0.916 101 E HN 0.306 nan 8.360 nan 0.000 0.500 102 Q N 0.488 120.248 119.800 -0.067 0.000 2.352 102 Q HA 0.053 4.505 4.340 0.186 0.000 0.260 102 Q C -1.582 174.392 176.000 -0.043 0.000 0.976 102 Q CA -1.491 54.278 55.803 -0.056 0.000 0.881 102 Q CB 0.309 29.004 28.738 -0.072 0.000 1.235 102 Q HN 0.038 nan 8.270 nan 0.000 0.419 103 P HA -0.153 nan 4.420 nan 0.000 0.220 103 P C 0.107 177.398 177.300 -0.016 0.000 1.148 103 P CA 1.076 64.165 63.100 -0.020 0.000 0.803 103 P CB 0.309 32.001 31.700 -0.014 0.000 0.782 104 D N -0.531 119.858 120.400 -0.017 0.000 2.228 104 D HA -0.137 4.614 4.640 0.186 0.000 0.203 104 D C 1.460 177.758 176.300 -0.003 0.000 0.988 104 D CA 0.866 54.863 54.000 -0.005 0.000 0.864 104 D CB -0.664 40.136 40.800 -0.001 0.000 0.928 104 D HN 0.168 nan 8.370 nan 0.000 0.469 105 L N -0.550 120.660 121.223 -0.022 0.000 2.766 105 L HA 0.433 4.885 4.340 0.186 0.000 0.242 105 L C 1.870 178.729 176.870 -0.019 0.000 1.136 105 L CA -0.080 54.747 54.840 -0.022 0.000 0.933 105 L CB -0.280 41.740 42.059 -0.065 0.000 1.241 105 L HN -0.049 nan 8.230 nan 0.000 0.522 106 A N -0.487 122.323 122.820 -0.017 0.000 1.902 106 A HA -0.166 4.266 4.320 0.186 0.000 0.217 106 A C 2.143 179.722 177.584 -0.009 0.000 1.181 106 A CA 1.868 53.896 52.037 -0.015 0.000 0.623 106 A CB -0.498 18.494 19.000 -0.013 0.000 0.818 106 A HN 0.490 nan 8.150 nan 0.000 0.443 107 S N -1.669 114.028 115.700 -0.005 0.000 2.634 107 S HA 0.233 4.815 4.470 0.186 0.000 0.221 107 S C 1.136 175.735 174.600 -0.002 0.000 0.952 107 S CA 0.396 58.594 58.200 -0.003 0.000 0.930 107 S CB 0.129 63.328 63.200 -0.001 0.000 0.780 107 S HN 0.580 nan 8.310 nan 0.000 0.498 108 K N 0.169 120.568 120.400 -0.002 0.000 2.387 108 K HA 0.314 4.746 4.320 0.186 0.000 0.197 108 K C -0.484 176.114 176.600 -0.003 0.000 1.127 108 K CA 0.252 56.539 56.287 -0.000 0.000 0.950 108 K CB 0.960 33.467 32.500 0.011 0.000 1.017 108 K HN 0.213 nan 8.250 nan 0.000 0.519 109 V N 1.719 121.630 119.914 -0.005 0.000 2.495 109 V HA 0.105 4.336 4.120 0.186 0.000 0.298 109 V C -0.128 175.964 176.094 -0.004 0.000 1.031 109 V CA -0.449 61.849 62.300 -0.003 0.000 0.871 109 V CB 1.738 33.555 31.823 -0.009 0.000 0.988 109 V HN 0.090 nan 8.190 nan 0.000 0.432 110 D N 3.250 123.653 120.400 0.005 0.000 2.818 110 D HA 0.301 5.052 4.640 0.186 0.000 0.250 110 D C 0.524 176.820 176.300 -0.006 0.000 1.496 110 D CA 0.373 54.375 54.000 0.004 0.000 1.192 110 D CB 0.322 41.131 40.800 0.014 0.000 0.963 110 D HN 0.436 nan 8.370 nan 0.000 0.259 111 M N 1.031 120.641 119.600 0.017 0.000 2.249 111 M HA 0.351 4.943 4.480 0.186 0.000 0.351 111 M C -0.746 175.522 176.300 -0.053 0.000 1.180 111 M CA -0.708 54.560 55.300 -0.054 0.000 1.127 111 M CB 2.330 34.918 32.600 -0.019 0.000 1.546 111 M HN -0.117 nan 8.290 nan 0.000 0.461 112 V N 2.493 122.283 119.914 -0.207 0.000 2.427 112 V HA 0.354 4.585 4.120 0.186 0.000 0.286 112 V C -1.218 174.702 176.094 -0.290 0.000 1.034 112 V CA -0.401 61.826 62.300 -0.122 0.000 0.893 112 V CB 1.021 32.792 31.823 -0.086 0.000 0.982 112 V HN 0.779 nan 8.190 nan 0.000 0.452 113 W N 4.624 125.914 121.300 -0.017 0.000 2.739 113 W HA 0.648 5.251 4.660 -0.096 0.000 0.331 113 W C -0.555 176.009 176.519 0.075 0.000 1.049 113 W CA -0.599 56.746 57.345 -0.000 0.000 1.234 113 W CB 1.484 30.896 29.460 -0.079 0.000 1.404 113 W HN 0.251 nan 8.180 nan 0.000 0.477 114 I N 4.607 125.387 120.570 0.351 0.000 2.331 114 I HA 0.154 4.436 4.170 0.186 0.000 0.292 114 I C 0.767 177.143 176.117 0.431 0.000 0.998 114 I CA -0.559 60.928 61.300 0.313 0.000 1.267 114 I CB 1.089 39.269 38.000 0.300 0.000 1.386 114 I HN 0.497 nan 8.210 nan 0.000 0.476 115 V N 2.526 122.629 119.914 0.315 0.000 3.253 115 V HA 0.755 4.986 4.120 0.186 0.000 0.320 115 V C 0.376 176.573 176.094 0.172 0.000 1.442 115 V CA 0.234 62.766 62.300 0.386 0.000 1.097 115 V CB 0.046 32.152 31.823 0.472 0.000 1.008 115 V HN 1.042 nan 8.190 nan 0.000 0.463 116 G N -0.987 107.693 108.800 -0.200 0.000 2.357 116 G HA2 0.438 4.510 3.960 0.186 0.000 0.643 116 G HA3 0.438 4.510 3.960 0.186 0.000 0.643 116 G C -0.115 174.605 174.900 -0.300 0.000 1.358 116 G CA -0.091 44.718 45.100 -0.486 0.000 0.986 116 G HN 1.058 nan 8.290 nan 0.000 0.620 117 G N -1.183 107.474 108.800 -0.239 0.000 2.849 117 G HA2 0.613 4.685 3.960 0.186 0.000 0.174 117 G HA3 0.613 4.685 3.960 0.186 0.000 0.174 117 G C 1.608 176.359 174.900 -0.248 0.000 1.370 117 G CA 1.158 46.125 45.100 -0.222 0.000 1.040 117 G HN 1.872 nan 8.290 nan 0.000 0.582 118 S N -0.429 115.298 115.700 0.046 0.000 2.374 118 S HA -0.226 4.355 4.470 0.186 0.000 0.227 118 S C 2.635 177.291 174.600 0.093 0.000 1.037 118 S CA 2.777 61.093 58.200 0.193 0.000 1.024 118 S CB -0.769 62.534 63.200 0.172 0.000 0.861 118 S HN 0.873 nan 8.310 nan 0.000 0.456 119 S N 0.560 116.277 115.700 0.028 0.000 2.399 119 S HA -0.050 4.531 4.470 0.186 0.000 0.231 119 S C 1.813 176.415 174.600 0.003 0.000 1.022 119 S CA 1.327 59.539 58.200 0.020 0.000 0.983 119 S CB -0.829 62.381 63.200 0.017 0.000 0.803 119 S HN 0.403 nan 8.310 nan 0.000 0.480 120 V N 0.551 120.430 119.914 -0.059 0.000 2.488 120 V HA -0.076 4.156 4.120 0.186 0.000 0.246 120 V C 2.222 178.318 176.094 0.004 0.000 1.046 120 V CA 1.468 63.730 62.300 -0.064 0.000 1.053 120 V CB -1.199 30.552 31.823 -0.121 0.000 0.679 120 V HN 0.517 nan 8.190 nan 0.000 0.458 121 Y N 0.670 121.020 120.300 0.083 0.000 2.128 121 Y HA -0.307 4.351 4.550 0.179 0.000 0.284 121 Y C 2.867 178.740 175.900 -0.045 0.000 1.154 121 Y CA 1.691 59.826 58.100 0.058 0.000 1.149 121 Y CB -0.331 38.166 38.460 0.062 0.000 0.976 121 Y HN 0.245 nan 8.280 nan 0.000 0.505 122 Q N 0.047 119.908 119.800 0.100 0.000 2.045 122 Q HA -0.251 4.201 4.340 0.186 0.000 0.206 122 Q C 2.208 178.230 176.000 0.038 0.000 0.991 122 Q CA 1.769 57.583 55.803 0.019 0.000 0.851 122 Q CB -0.198 28.552 28.738 0.019 0.000 0.911 122 Q HN 0.476 nan 8.270 nan 0.000 0.418 123 E N -0.129 120.100 120.200 0.048 0.000 2.107 123 E HA -0.120 4.342 4.350 0.186 0.000 0.191 123 E C 1.950 178.588 176.600 0.063 0.000 0.982 123 E CA 0.851 57.278 56.400 0.045 0.000 0.809 123 E CB -0.009 29.711 29.700 0.034 0.000 0.756 123 E HN 0.332 nan 8.360 nan 0.000 0.459 124 A N 0.970 123.844 122.820 0.091 0.000 1.902 124 A HA -0.162 4.269 4.320 0.186 0.000 0.217 124 A C 2.184 179.842 177.584 0.124 0.000 1.181 124 A CA 1.430 53.536 52.037 0.116 0.000 0.623 124 A CB -0.491 18.611 19.000 0.170 0.000 0.818 124 A HN 0.184 nan 8.150 nan 0.000 0.443 125 M N -0.075 119.598 119.600 0.122 0.000 2.460 125 M HA -0.090 4.502 4.480 0.186 0.000 0.263 125 M C 1.062 177.425 176.300 0.105 0.000 1.071 125 M CA 0.703 56.082 55.300 0.132 0.000 1.096 125 M CB -0.332 32.306 32.600 0.063 0.000 1.408 125 M HN 0.326 nan 8.290 nan 0.000 0.463 126 N N 0.122 118.864 118.700 0.069 0.000 2.550 126 N HA -0.020 4.832 4.740 0.186 0.000 0.186 126 N C 0.123 175.661 175.510 0.048 0.000 1.110 126 N CA 0.582 53.662 53.050 0.050 0.000 0.912 126 N CB 0.037 38.546 38.487 0.036 0.000 0.968 126 N HN 0.366 nan 8.380 nan 0.000 0.448 127 Q N 1.358 121.194 119.800 0.061 0.000 2.327 127 Q HA 0.256 4.708 4.340 0.186 0.000 0.254 127 Q C -1.972 174.054 176.000 0.043 0.000 0.952 127 Q CA -1.408 54.425 55.803 0.050 0.000 0.884 127 Q CB 0.450 29.223 28.738 0.057 0.000 1.224 127 Q HN 0.219 nan 8.270 nan 0.000 0.422 128 P HA 0.419 nan 4.420 nan 0.000 0.276 128 P C 0.094 177.412 177.300 0.030 0.000 1.252 128 P CA 0.122 63.234 63.100 0.019 0.000 0.802 128 P CB 0.926 32.633 31.700 0.011 0.000 1.035 129 G N -0.105 108.711 108.800 0.027 0.000 2.610 129 G HA2 -0.163 3.909 3.960 0.186 0.000 0.304 129 G HA3 -0.163 3.909 3.960 0.186 0.000 0.304 129 G C -1.006 173.961 174.900 0.111 0.000 1.309 129 G CA -0.594 44.539 45.100 0.056 0.000 0.906 129 G HN 0.896 nan 8.290 nan 0.000 0.521 130 H N -0.188 118.888 119.070 0.010 0.000 2.944 130 H HA 0.657 5.332 4.556 0.198 0.000 0.278 130 H C -0.234 175.120 175.328 0.043 0.000 1.083 130 H CA -0.168 55.892 56.048 0.020 0.000 1.479 130 H CB 0.561 30.333 29.762 0.017 0.000 1.486 130 H HN 0.596 nan 8.280 nan 0.000 0.493 131 L N 5.763 127.162 121.223 0.293 0.000 2.365 131 L HA 0.507 4.959 4.340 0.186 0.000 0.273 131 L C -0.397 176.609 176.870 0.227 0.000 1.000 131 L CA -0.520 54.435 54.840 0.191 0.000 0.819 131 L CB 1.300 43.518 42.059 0.265 0.000 1.284 131 L HN 0.629 nan 8.230 nan 0.000 0.418 132 R N 4.538 125.106 120.500 0.114 0.000 2.664 132 R HA 0.711 5.163 4.340 0.186 0.000 0.286 132 R C -1.487 174.919 176.300 0.176 0.000 0.967 132 R CA -0.850 55.319 56.100 0.115 0.000 0.933 132 R CB 1.660 31.969 30.300 0.015 0.000 1.146 132 R HN 0.493 nan 8.270 nan 0.000 0.468 133 L N 3.173 124.463 121.223 0.112 0.000 2.316 133 L HA 0.441 4.893 4.340 0.186 0.000 0.280 133 L C -0.934 175.981 176.870 0.075 0.000 1.006 133 L CA -0.569 54.356 54.840 0.141 0.000 0.836 133 L CB 0.890 42.951 42.059 0.003 0.000 1.221 133 L HN 0.444 nan 8.230 nan 0.000 0.418 134 F N 3.301 123.346 119.950 0.158 0.000 2.368 134 F HA 0.324 4.986 4.527 0.226 0.000 0.362 134 F C 0.254 176.165 175.800 0.185 0.000 1.137 134 F CA -0.428 57.695 58.000 0.206 0.000 1.161 134 F CB 1.099 40.286 39.000 0.313 0.000 1.265 134 F HN 0.082 nan 8.300 nan 0.000 0.530 135 V N 2.837 122.894 119.914 0.239 0.000 2.384 135 V HA 0.320 4.552 4.120 0.186 0.000 0.287 135 V C 0.089 176.280 176.094 0.162 0.000 1.020 135 V CA -0.709 61.651 62.300 0.099 0.000 0.850 135 V CB 1.751 33.580 31.823 0.010 0.000 0.987 135 V HN 0.600 nan 8.190 nan 0.000 0.436 136 T N 6.049 120.683 114.554 0.133 0.000 2.728 136 T HA 0.329 4.791 4.350 0.186 0.000 0.296 136 T C 0.226 174.897 174.700 -0.047 0.000 0.940 136 T CA -0.543 61.618 62.100 0.103 0.000 1.013 136 T CB 0.151 69.097 68.868 0.130 0.000 0.912 136 T HN 0.399 nan 8.240 nan 0.000 0.484 137 R N 3.485 123.955 120.500 -0.050 0.000 2.220 137 R HA 0.243 4.695 4.340 0.186 0.000 0.340 137 R C -0.165 176.075 176.300 -0.099 0.000 1.076 137 R CA -0.598 55.462 56.100 -0.067 0.000 0.920 137 R CB 0.282 30.565 30.300 -0.028 0.000 1.062 137 R HN 0.487 nan 8.270 nan 0.000 0.469 138 I N 4.919 125.385 120.570 -0.174 0.000 2.379 138 I HA 0.088 4.370 4.170 0.186 0.000 0.290 138 I C 1.109 177.203 176.117 -0.037 0.000 1.063 138 I CA -0.272 60.913 61.300 -0.191 0.000 1.351 138 I CB 0.483 38.182 38.000 -0.502 0.000 1.410 138 I HN 0.436 nan 8.210 nan 0.000 0.505 139 M N 6.895 126.492 119.600 -0.004 0.000 3.652 139 M HA 0.245 4.837 4.480 0.186 0.000 0.208 139 M C -0.000 176.304 176.300 0.008 0.000 1.307 139 M CA 0.251 55.549 55.300 -0.003 0.000 1.524 139 M CB -0.156 32.425 32.600 -0.032 0.000 1.067 139 M HN 0.590 nan 8.290 nan 0.000 0.590 140 Q N -0.017 119.803 119.800 0.034 0.000 2.594 140 Q HA 0.276 4.727 4.340 0.186 0.000 0.278 140 Q C -1.541 174.437 176.000 -0.036 0.000 0.961 140 Q CA -0.712 55.062 55.803 -0.049 0.000 0.844 140 Q CB 1.887 30.559 28.738 -0.110 0.000 1.475 140 Q HN 0.387 nan 8.270 nan 0.000 0.389 141 E N 1.591 121.704 120.200 -0.145 0.000 2.331 141 E HA 0.442 4.904 4.350 0.186 0.000 0.272 141 E C -1.170 175.276 176.600 -0.257 0.000 1.036 141 E CA -0.031 56.334 56.400 -0.057 0.000 0.864 141 E CB 0.876 30.563 29.700 -0.022 0.000 1.035 141 E HN 0.301 nan 8.360 nan 0.000 0.408 142 F N 0.648 120.682 119.950 0.141 0.000 2.581 142 F HA 0.151 4.791 4.527 0.188 0.000 0.311 142 F C 0.284 176.139 175.800 0.092 0.000 1.113 142 F CA -0.833 57.250 58.000 0.137 0.000 0.935 142 F CB 1.742 40.884 39.000 0.238 0.000 1.232 142 F HN 0.329 nan 8.300 nan 0.000 0.445 143 E N 1.981 122.321 120.200 0.233 0.000 2.415 143 E HA 0.287 4.748 4.350 0.186 0.000 0.260 143 E C -0.970 175.666 176.600 0.061 0.000 1.016 143 E CA 0.337 56.817 56.400 0.134 0.000 0.924 143 E CB 0.567 30.323 29.700 0.094 0.000 0.961 143 E HN 0.572 nan 8.360 nan 0.000 0.459 144 S N 3.704 119.402 115.700 -0.002 0.000 2.548 144 S HA 0.180 4.762 4.470 0.186 0.000 0.286 144 S C -0.256 174.205 174.600 -0.232 0.000 1.098 144 S CA -0.923 57.149 58.200 -0.213 0.000 0.930 144 S CB 1.702 64.621 63.200 -0.468 0.000 1.070 144 S HN 0.539 nan 8.310 nan 0.000 0.480 145 D N 1.461 121.716 120.400 -0.241 0.000 2.216 145 D HA 0.079 4.831 4.640 0.186 0.000 0.208 145 D C 0.892 177.103 176.300 -0.148 0.000 0.960 145 D CA 1.136 55.067 54.000 -0.114 0.000 0.861 145 D CB 0.445 41.197 40.800 -0.080 0.000 0.985 145 D HN 0.574 nan 8.370 nan 0.000 0.493 146 T N -1.295 113.027 114.554 -0.387 0.000 2.906 146 T HA 0.590 5.051 4.350 0.186 0.000 0.295 146 T C -1.516 172.889 174.700 -0.492 0.000 1.061 146 T CA -0.688 61.274 62.100 -0.229 0.000 1.000 146 T CB 1.118 69.964 68.868 -0.037 0.000 1.103 146 T HN -0.215 nan 8.240 nan 0.000 0.486 147 F N 1.885 121.906 119.950 0.119 0.000 2.576 147 F HA 0.609 5.248 4.527 0.186 0.000 0.313 147 F C -0.394 175.520 175.800 0.190 0.000 1.078 147 F CA -1.274 56.817 58.000 0.151 0.000 0.921 147 F CB 1.600 40.665 39.000 0.109 0.000 1.232 147 F HN 0.626 nan 8.300 nan 0.000 0.459 148 F N 4.189 124.275 119.950 0.227 0.000 2.471 148 F HA 0.429 5.065 4.527 0.182 0.000 0.353 148 F C -2.019 173.844 175.800 0.105 0.000 1.113 148 F CA -2.219 55.850 58.000 0.115 0.000 1.262 148 F CB 0.422 39.426 39.000 0.007 0.000 1.146 148 F HN 0.220 nan 8.300 nan 0.000 0.578 149 P HA 0.155 nan 4.420 nan 0.000 0.268 149 P C -0.867 176.327 177.300 -0.177 0.000 1.208 149 P CA 0.112 63.028 63.100 -0.307 0.000 0.777 149 P CB 0.101 31.559 31.700 -0.404 0.000 0.875 150 E N 2.241 122.404 120.200 -0.061 0.000 2.502 150 E HA 0.011 4.473 4.350 0.186 0.000 0.261 150 E C 0.043 176.623 176.600 -0.034 0.000 0.974 150 E CA 0.191 56.583 56.400 -0.012 0.000 0.936 150 E CB -0.671 29.028 29.700 -0.002 0.000 0.926 150 E HN 0.455 nan 8.360 nan 0.000 0.459 151 I N 2.960 123.510 120.570 -0.032 0.000 2.307 151 I HA 0.122 4.404 4.170 0.186 0.000 0.287 151 I C 0.071 176.199 176.117 0.018 0.000 1.054 151 I CA -0.648 60.588 61.300 -0.108 0.000 1.218 151 I CB 1.342 39.138 38.000 -0.340 0.000 1.398 151 I HN 0.545 nan 8.210 nan 0.000 0.475 152 D N 6.966 127.451 120.400 0.142 0.000 2.338 152 D HA 0.081 4.833 4.640 0.186 0.000 0.255 152 D C 1.005 177.420 176.300 0.192 0.000 1.237 152 D CA 0.053 54.139 54.000 0.143 0.000 0.883 152 D CB 1.152 42.031 40.800 0.131 0.000 1.087 152 D HN 0.468 nan 8.370 nan 0.000 0.485 153 L N 3.135 124.442 121.223 0.141 0.000 2.549 153 L HA 0.019 4.471 4.340 0.186 0.000 0.229 153 L C 2.182 179.127 176.870 0.126 0.000 1.158 153 L CA 0.606 55.546 54.840 0.167 0.000 0.842 153 L CB -0.119 42.025 42.059 0.142 0.000 0.952 153 L HN 0.454 nan 8.230 nan 0.000 0.452 154 G N -0.254 108.599 108.800 0.089 0.000 2.551 154 G HA2 -0.154 3.917 3.960 0.186 0.000 0.216 154 G HA3 -0.154 3.917 3.960 0.186 0.000 0.216 154 G C 1.714 176.624 174.900 0.017 0.000 1.137 154 G CA 0.129 45.257 45.100 0.047 0.000 0.798 154 G HN 0.263 nan 8.290 nan 0.000 0.536 155 K N -1.172 119.234 120.400 0.009 0.000 2.262 155 K HA 0.213 4.644 4.320 0.186 0.000 0.200 155 K C -0.479 175.965 176.600 -0.260 0.000 1.058 155 K CA -0.184 56.016 56.287 -0.145 0.000 0.974 155 K CB 0.257 32.639 32.500 -0.198 0.000 0.910 155 K HN 0.245 nan 8.250 nan 0.000 0.484 156 Y N 1.857 122.209 120.300 0.087 0.000 2.328 156 Y HA 0.267 4.928 4.550 0.183 0.000 0.337 156 Y C -0.328 175.695 175.900 0.204 0.000 1.008 156 Y CA -0.682 57.508 58.100 0.151 0.000 1.129 156 Y CB 1.483 40.034 38.460 0.153 0.000 1.185 156 Y HN -0.187 nan 8.280 nan 0.000 0.476 157 K N 4.618 125.189 120.400 0.286 0.000 2.227 157 K HA 0.275 4.707 4.320 0.186 0.000 0.280 157 K C -0.759 175.926 176.600 0.141 0.000 1.041 157 K CA -0.557 55.838 56.287 0.180 0.000 0.905 157 K CB 0.623 33.179 32.500 0.093 0.000 1.068 157 K HN 0.701 nan 8.250 nan 0.000 0.470 158 L N 7.431 128.669 121.223 0.026 0.000 2.385 158 L HA 0.158 4.609 4.340 0.186 0.000 0.281 158 L C -0.587 176.161 176.870 -0.202 0.000 1.106 158 L CA -0.287 54.344 54.840 -0.348 0.000 0.856 158 L CB 0.170 42.029 42.059 -0.333 0.000 1.186 158 L HN 0.701 nan 8.230 nan 0.000 0.453 159 L N 7.916 129.011 121.223 -0.213 0.000 2.416 159 L HA 0.166 4.617 4.340 0.186 0.000 0.272 159 L C -0.966 175.864 176.870 -0.067 0.000 1.161 159 L CA -1.297 53.499 54.840 -0.074 0.000 0.845 159 L CB 0.320 42.381 42.059 0.004 0.000 1.119 159 L HN 0.531 nan 8.230 nan 0.000 0.464 160 P HA -0.074 nan 4.420 nan 0.000 0.222 160 P C -0.150 177.157 177.300 0.012 0.000 1.153 160 P CA 0.991 64.082 63.100 -0.014 0.000 0.798 160 P CB 0.298 31.996 31.700 -0.004 0.000 0.796 161 E N -2.092 118.133 120.200 0.042 0.000 2.449 161 E HA 0.469 4.931 4.350 0.186 0.000 0.278 161 E C -1.786 174.913 176.600 0.166 0.000 0.992 161 E CA -1.031 55.419 56.400 0.082 0.000 0.807 161 E CB 1.541 31.273 29.700 0.054 0.000 1.350 161 E HN -0.103 nan 8.360 nan 0.000 0.462 162 Y N 0.271 120.598 120.300 0.044 0.000 2.482 162 Y HA 0.349 5.004 4.550 0.176 0.000 0.334 162 Y C -2.749 173.214 175.900 0.105 0.000 1.091 162 Y CA -1.902 56.242 58.100 0.074 0.000 1.027 162 Y CB 2.345 40.856 38.460 0.085 0.000 1.306 162 Y HN 0.432 nan 8.280 nan 0.000 0.446 163 P HA 0.220 nan 4.420 nan 0.000 0.263 163 P C 0.467 177.824 177.300 0.094 0.000 1.195 163 P CA 1.970 65.008 63.100 -0.104 0.000 0.762 163 P CB 0.567 32.133 31.700 -0.224 0.000 0.799 164 G N 1.469 110.334 108.800 0.108 0.000 2.179 164 G HA2 -0.196 3.876 3.960 0.186 0.000 0.260 164 G HA3 -0.196 3.876 3.960 0.186 0.000 0.260 164 G C -0.051 174.970 174.900 0.202 0.000 0.977 164 G CA -0.102 45.078 45.100 0.133 0.000 0.641 164 G HN 0.539 nan 8.290 nan 0.000 0.533 165 V N 1.489 121.563 119.914 0.268 0.000 2.384 165 V HA 0.664 4.896 4.120 0.186 0.000 0.287 165 V C 0.396 176.620 176.094 0.216 0.000 1.020 165 V CA -0.878 61.601 62.300 0.299 0.000 0.850 165 V CB 1.539 33.611 31.823 0.414 0.000 0.987 165 V HN 0.259 nan 8.190 nan 0.000 0.436 166 L N 4.015 125.360 121.223 0.203 0.000 2.350 166 L HA 0.346 4.798 4.340 0.186 0.000 0.275 166 L C 1.364 178.351 176.870 0.195 0.000 1.099 166 L CA 0.683 55.629 54.840 0.177 0.000 0.808 166 L CB 1.856 44.015 42.059 0.167 0.000 1.149 166 L HN 0.821 nan 8.230 nan 0.000 0.442 167 S N -0.551 115.211 115.700 0.104 0.000 2.517 167 S HA 0.170 4.752 4.470 0.186 0.000 0.214 167 S C 0.487 175.078 174.600 -0.014 0.000 0.991 167 S CA -0.431 57.803 58.200 0.056 0.000 0.906 167 S CB -0.206 63.015 63.200 0.035 0.000 0.789 167 S HN 0.602 nan 8.310 nan 0.000 0.513 168 E N 1.986 122.173 120.200 -0.021 0.000 2.415 168 E HA 0.293 4.755 4.350 0.186 0.000 0.262 168 E C -0.497 176.002 176.600 -0.168 0.000 1.038 168 E CA -0.154 56.201 56.400 -0.075 0.000 0.921 168 E CB 0.582 30.248 29.700 -0.057 0.000 0.950 168 E HN 0.102 nan 8.360 nan 0.000 0.438 169 V N 4.168 123.971 119.914 -0.185 0.000 2.599 169 V HA -0.057 4.175 4.120 0.186 0.000 0.300 169 V C 0.388 176.268 176.094 -0.357 0.000 1.034 169 V CA 0.146 62.280 62.300 -0.278 0.000 1.115 169 V CB 0.366 32.067 31.823 -0.203 0.000 0.934 169 V HN 0.526 nan 8.190 nan 0.000 0.485 170 Q N 3.471 122.897 119.800 -0.624 0.000 2.241 170 Q HA 0.662 5.114 4.340 0.186 0.000 0.262 170 Q C -0.474 175.083 176.000 -0.738 0.000 1.014 170 Q CA -0.596 54.761 55.803 -0.744 0.000 0.885 170 Q CB 2.536 30.519 28.738 -1.258 0.000 1.311 170 Q HN 0.835 nan 8.270 nan 0.000 0.461 171 E N 0.362 120.286 120.200 -0.460 0.000 2.308 171 E HA 0.355 4.817 4.350 0.186 0.000 0.275 171 E C -1.728 174.864 176.600 -0.013 0.000 0.890 171 E CA -0.189 56.083 56.400 -0.213 0.000 0.754 171 E CB 1.860 31.488 29.700 -0.121 0.000 1.207 171 E HN 0.530 nan 8.360 nan 0.000 0.426 172 E N 3.566 123.852 120.200 0.143 0.000 2.278 172 E HA 0.224 4.686 4.350 0.186 0.000 0.272 172 E C -1.112 175.562 176.600 0.125 0.000 0.890 172 E CA -0.507 55.994 56.400 0.168 0.000 0.770 172 E CB 0.910 30.770 29.700 0.267 0.000 1.212 172 E HN 0.576 nan 8.360 nan 0.000 0.415 173 K N 2.622 123.074 120.400 0.087 0.000 3.071 173 K HA -0.278 4.154 4.320 0.186 0.000 0.262 173 K C 0.630 177.277 176.600 0.078 0.000 0.977 173 K CA 0.758 57.091 56.287 0.076 0.000 0.721 173 K CB -1.600 30.950 32.500 0.083 0.000 1.293 173 K HN 1.016 nan 8.250 nan 0.000 0.475 174 G N -0.377 108.459 108.800 0.060 0.000 2.184 174 G HA2 -0.311 3.761 3.960 0.186 0.000 0.264 174 G HA3 -0.311 3.761 3.960 0.186 0.000 0.264 174 G C 0.166 175.102 174.900 0.060 0.000 0.975 174 G CA 0.462 45.590 45.100 0.047 0.000 0.642 174 G HN 0.426 nan 8.290 nan 0.000 0.536 175 I N 1.024 121.651 120.570 0.096 0.000 2.339 175 I HA 0.349 4.631 4.170 0.186 0.000 0.290 175 I C 0.479 176.665 176.117 0.116 0.000 0.994 175 I CA -0.708 60.669 61.300 0.129 0.000 1.191 175 I CB 1.391 39.502 38.000 0.184 0.000 1.343 175 I HN -0.060 nan 8.210 nan 0.000 0.458 176 K N 6.311 126.737 120.400 0.044 0.000 2.118 176 K HA 0.607 5.039 4.320 0.186 0.000 0.264 176 K C -1.201 175.395 176.600 -0.006 0.000 1.000 176 K CA -0.492 55.757 56.287 -0.064 0.000 0.929 176 K CB 1.455 33.897 32.500 -0.096 0.000 1.021 176 K HN 0.529 nan 8.250 nan 0.000 0.463 177 Y N -1.604 118.559 120.300 -0.227 0.000 2.677 177 Y HA 0.471 5.133 4.550 0.186 0.000 0.334 177 Y C -1.541 174.094 175.900 -0.441 0.000 1.196 177 Y CA -1.470 56.438 58.100 -0.319 0.000 1.059 177 Y CB 1.186 39.425 38.460 -0.369 0.000 1.315 177 Y HN 0.562 nan 8.280 nan 0.000 0.455 178 K N 0.890 121.083 120.400 -0.345 0.000 2.556 178 K HA 0.658 5.090 4.320 0.186 0.000 0.274 178 K C -2.218 174.119 176.600 -0.439 0.000 0.966 178 K CA -0.824 55.156 56.287 -0.511 0.000 0.865 178 K CB 2.359 34.695 32.500 -0.274 0.000 1.444 178 K HN 0.630 nan 8.250 nan 0.000 0.433 179 F N 1.073 120.961 119.950 -0.105 0.000 2.420 179 F HA 0.392 5.037 4.527 0.197 0.000 0.342 179 F C 0.089 175.854 175.800 -0.060 0.000 1.113 179 F CA -0.589 57.332 58.000 -0.132 0.000 1.059 179 F CB 1.842 40.639 39.000 -0.338 0.000 1.128 179 F HN 0.407 nan 8.300 nan 0.000 0.475 180 E N 1.804 122.100 120.200 0.160 0.000 2.312 180 E HA 0.677 5.138 4.350 0.186 0.000 0.267 180 E C -1.464 175.091 176.600 -0.075 0.000 0.894 180 E CA -1.076 55.325 56.400 0.002 0.000 0.773 180 E CB 3.238 32.928 29.700 -0.017 0.000 1.241 180 E HN 0.258 nan 8.360 nan 0.000 0.432 181 V N 2.431 122.163 119.914 -0.303 0.000 2.531 181 V HA 0.379 4.611 4.120 0.186 0.000 0.301 181 V C -1.330 174.474 176.094 -0.482 0.000 1.034 181 V CA -0.837 61.159 62.300 -0.507 0.000 0.865 181 V CB 0.680 32.016 31.823 -0.811 0.000 0.995 181 V HN 0.574 nan 8.190 nan 0.000 0.424 182 Y N 1.975 122.143 120.300 -0.219 0.000 2.509 182 Y HA 0.711 5.370 4.550 0.183 0.000 0.341 182 Y C 0.201 176.130 175.900 0.047 0.000 1.038 182 Y CA -0.772 57.313 58.100 -0.025 0.000 1.089 182 Y CB 1.982 40.450 38.460 0.013 0.000 1.241 182 Y HN 0.666 nan 8.280 nan 0.000 0.468 183 E N 2.189 122.579 120.200 0.318 0.000 2.308 183 E HA 0.347 4.809 4.350 0.186 0.000 0.275 183 E C -1.762 174.979 176.600 0.236 0.000 0.890 183 E CA -1.000 55.569 56.400 0.282 0.000 0.754 183 E CB 1.647 31.466 29.700 0.199 0.000 1.207 183 E HN 0.583 nan 8.360 nan 0.000 0.426 184 K N 4.610 125.119 120.400 0.182 0.000 2.450 184 K HA 0.289 4.720 4.320 0.186 0.000 0.257 184 K C -0.548 176.063 176.600 0.020 0.000 0.953 184 K CA -0.684 55.565 56.287 -0.063 0.000 0.844 184 K CB 1.061 33.328 32.500 -0.388 0.000 1.103 184 K HN 0.532 nan 8.250 nan 0.000 0.429 185 K N 2.468 122.817 120.400 -0.084 0.000 2.362 185 K HA 0.333 4.765 4.320 0.186 0.000 0.245 185 K C -0.769 175.762 176.600 -0.116 0.000 1.040 185 K CA 0.168 56.337 56.287 -0.197 0.000 0.961 185 K CB 0.385 32.754 32.500 -0.217 0.000 1.252 185 K HN 0.882 nan 8.250 nan 0.000 0.503 186 D N 0.000 120.314 120.400 -0.143 0.000 6.856 186 D HA 0.000 4.752 4.640 0.186 0.000 0.175 186 D CA 0.000 53.960 54.000 -0.066 0.000 0.868 186 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683