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 3nn4_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADREKLLTES GVYGTFATFQ MDHDWWDLPG ESRVISVAEV KGLVEQWSGK DATA SEQUENCE ILVESYLLRG LSDHADLMFR VHARTLSDTQ QFLSAFMGTR LGRHLTSGGL DATA SEQUENCE LHGVSKKPTY VAGFPESMKT ELQVNGESGS RPYAIVIPIK KDAEWWALDQ DATA SEQUENCE EARTALMQEH TQAALPYLKT VKKKLYHSTG LDDVDFITYF ETERLEDFHN DATA SEQUENCE LVRALQQVKE FRHNRRFGHP TLLGTMSPLD EILEKFAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 2 D N 0.503 120.892 120.400 -0.019 0.000 2.264 2 D HA -0.100 4.541 4.640 0.000 0.000 0.208 2 D C 1.781 178.063 176.300 -0.029 0.000 0.966 2 D CA 1.099 55.087 54.000 -0.021 0.000 0.864 2 D CB -0.192 40.599 40.800 -0.016 0.000 0.933 2 D HN 0.546 nan 8.370 nan 0.000 0.499 3 R N 0.997 121.478 120.500 -0.032 0.000 2.096 3 R HA -0.166 4.175 4.340 0.000 0.000 0.240 3 R C 1.998 178.264 176.300 -0.056 0.000 1.139 3 R CA 1.215 57.290 56.100 -0.042 0.000 0.952 3 R CB 0.009 30.288 30.300 -0.035 0.000 0.854 3 R HN 0.023 nan 8.270 nan 0.000 0.436 4 E N 0.848 121.022 120.200 -0.043 0.000 2.085 4 E HA -0.215 4.136 4.350 0.000 0.000 0.194 4 E C 1.794 178.357 176.600 -0.061 0.000 0.994 4 E CA 1.512 57.885 56.400 -0.045 0.000 0.801 4 E CB 0.061 29.745 29.700 -0.026 0.000 0.743 4 E HN 0.385 nan 8.360 nan 0.000 0.453 5 K N 0.120 120.489 120.400 -0.051 0.000 2.057 5 K HA -0.102 4.218 4.320 0.000 0.000 0.207 5 K C 2.426 178.982 176.600 -0.074 0.000 1.049 5 K CA 0.998 57.255 56.287 -0.050 0.000 0.931 5 K CB -0.199 32.282 32.500 -0.032 0.000 0.714 5 K HN 0.154 nan 8.250 nan 0.000 0.440 6 L N 0.785 121.954 121.223 -0.090 0.000 2.083 6 L HA -0.158 4.182 4.340 0.000 0.000 0.209 6 L C 2.232 178.910 176.870 -0.321 0.000 1.083 6 L CA 0.962 55.722 54.840 -0.133 0.000 0.752 6 L CB -0.270 41.734 42.059 -0.090 0.000 0.899 6 L HN 0.174 nan 8.230 nan 0.000 0.433 7 L N -0.838 120.203 121.223 -0.305 0.000 2.492 7 L HA -0.045 4.296 4.340 0.000 0.000 0.223 7 L C 2.076 178.828 176.870 -0.196 0.000 1.132 7 L CA 1.115 55.738 54.840 -0.362 0.000 0.850 7 L CB -0.162 41.772 42.059 -0.208 0.000 0.966 7 L HN 0.466 nan 8.230 nan 0.000 0.454 8 T N -6.153 108.322 114.554 -0.133 0.000 3.010 8 T HA 0.147 4.497 4.350 0.000 0.000 0.252 8 T C 0.741 175.404 174.700 -0.062 0.000 0.963 8 T CA -0.424 61.630 62.100 -0.076 0.000 0.952 8 T CB 0.282 69.124 68.868 -0.043 0.000 1.182 8 T HN 0.029 nan 8.240 nan 0.000 0.495 9 E N 2.629 122.791 120.200 -0.063 0.000 2.409 9 E HA 0.394 4.744 4.350 0.000 0.000 0.257 9 E C 0.036 176.606 176.600 -0.049 0.000 1.150 9 E CA -0.219 56.153 56.400 -0.047 0.000 0.942 9 E CB 0.761 30.437 29.700 -0.040 0.000 0.979 9 E HN 0.553 nan 8.360 nan 0.000 0.447 10 S N 0.214 115.888 115.700 -0.044 0.000 2.586 10 S HA 0.482 4.953 4.470 0.000 0.000 0.274 10 S C 0.895 175.453 174.600 -0.070 0.000 1.281 10 S CA -0.029 58.140 58.200 -0.053 0.000 1.035 10 S CB 1.339 64.509 63.200 -0.049 0.000 0.962 10 S HN 0.838 nan 8.310 nan 0.000 0.512 11 G N 0.727 109.461 108.800 -0.109 0.000 2.157 11 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 11 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 11 G C -0.062 174.696 174.900 -0.237 0.000 0.979 11 G CA -0.044 44.950 45.100 -0.176 0.000 0.650 11 G HN 1.248 nan 8.290 nan 0.000 0.529 12 V N 1.105 120.936 119.914 -0.139 0.000 2.498 12 V HA 0.506 4.626 4.120 0.000 0.000 0.279 12 V C 0.388 176.458 176.094 -0.039 0.000 1.048 12 V CA -0.884 61.394 62.300 -0.037 0.000 0.967 12 V CB 0.749 32.611 31.823 0.066 0.000 0.988 12 V HN 0.216 nan 8.190 nan 0.000 0.473 13 Y N 2.418 122.821 120.300 0.172 0.000 2.359 13 Y HA 0.552 5.102 4.550 0.000 0.000 0.334 13 Y C 0.967 176.944 175.900 0.127 0.000 1.058 13 Y CA 0.049 58.244 58.100 0.158 0.000 1.244 13 Y CB 1.180 39.679 38.460 0.066 0.000 1.187 13 Y HN 0.722 nan 8.280 nan 0.000 0.510 14 G N 2.123 111.059 108.800 0.225 0.000 2.417 14 G HA2 0.511 4.471 3.960 0.000 0.000 0.320 14 G HA3 0.511 4.471 3.960 0.000 0.000 0.320 14 G C -0.862 173.840 174.900 -0.330 0.000 1.204 14 G CA -0.539 44.358 45.100 -0.338 0.000 0.923 14 G HN 0.490 nan 8.290 nan 0.000 0.466 15 T N 1.735 116.032 114.554 -0.429 0.000 2.829 15 T HA 0.545 4.896 4.350 0.000 0.000 0.280 15 T C -1.113 173.285 174.700 -0.503 0.000 0.999 15 T CA -0.079 61.899 62.100 -0.203 0.000 0.983 15 T CB 0.902 69.800 68.868 0.051 0.000 0.968 15 T HN 0.266 nan 8.240 nan 0.000 0.446 16 F N 1.929 121.736 119.950 -0.240 0.000 2.449 16 F HA 0.677 5.204 4.527 0.002 0.000 0.342 16 F C 0.285 175.985 175.800 -0.167 0.000 1.127 16 F CA -0.932 56.955 58.000 -0.190 0.000 0.975 16 F CB 1.498 40.363 39.000 -0.224 0.000 1.146 16 F HN 0.613 nan 8.300 nan 0.000 0.444 17 A N 2.481 125.325 122.820 0.041 0.000 2.357 17 A HA 0.736 5.057 4.320 0.000 0.000 0.295 17 A C -0.543 176.934 177.584 -0.180 0.000 1.121 17 A CA -0.533 51.446 52.037 -0.097 0.000 0.742 17 A CB 0.917 19.951 19.000 0.056 0.000 1.181 17 A HN 0.598 nan 8.150 nan 0.000 0.454 18 T N 2.068 116.392 114.554 -0.384 0.000 2.895 18 T HA 0.771 5.121 4.350 0.000 0.000 0.283 18 T C -0.990 173.333 174.700 -0.628 0.000 1.014 18 T CA 0.185 62.114 62.100 -0.285 0.000 1.037 18 T CB 0.362 69.145 68.868 -0.140 0.000 1.006 18 T HN 0.379 nan 8.240 nan 0.000 0.468 19 F N 0.891 120.786 119.950 -0.092 0.000 2.626 19 F HA 0.582 5.109 4.527 0.001 0.000 0.311 19 F C 0.062 175.811 175.800 -0.085 0.000 1.088 19 F CA -1.025 56.917 58.000 -0.097 0.000 0.949 19 F CB 2.171 41.088 39.000 -0.138 0.000 1.322 19 F HN 0.312 nan 8.300 nan 0.000 0.461 20 Q N 1.637 121.500 119.800 0.105 0.000 2.359 20 Q HA 0.598 4.938 4.340 0.000 0.000 0.274 20 Q C -1.548 174.435 176.000 -0.028 0.000 1.074 20 Q CA -1.236 54.595 55.803 0.046 0.000 0.810 20 Q CB 2.763 31.548 28.738 0.078 0.000 1.342 20 Q HN 0.728 nan 8.270 nan 0.000 0.427 21 M N 3.103 122.650 119.600 -0.088 0.000 2.180 21 M HA 0.235 4.715 4.480 0.000 0.000 0.358 21 M C -1.072 175.211 176.300 -0.029 0.000 1.233 21 M CA 0.052 55.225 55.300 -0.212 0.000 1.114 21 M CB 0.664 33.035 32.600 -0.382 0.000 1.594 21 M HN 0.475 nan 8.290 nan 0.000 0.467 22 D N 3.307 123.718 120.400 0.019 0.000 2.449 22 D HA -0.042 4.598 4.640 0.000 0.000 0.236 22 D C 1.246 177.688 176.300 0.236 0.000 1.149 22 D CA 0.334 54.432 54.000 0.163 0.000 0.878 22 D CB 0.403 41.343 40.800 0.233 0.000 1.198 22 D HN 0.616 nan 8.370 nan 0.000 0.446 23 H N 1.142 120.386 119.070 0.290 0.000 2.352 23 H HA -0.149 4.407 4.556 0.000 0.000 0.299 23 H C 1.187 176.759 175.328 0.406 0.000 1.097 23 H CA 1.674 57.950 56.048 0.380 0.000 1.311 23 H CB 0.174 30.090 29.762 0.257 0.000 1.377 23 H HN 0.514 nan 8.280 nan 0.000 0.504 24 D N 0.373 121.027 120.400 0.423 0.000 2.378 24 D HA -0.173 4.467 4.640 0.000 0.000 0.222 24 D C 1.995 178.446 176.300 0.252 0.000 0.980 24 D CA 0.175 54.372 54.000 0.329 0.000 0.907 24 D CB -1.099 39.868 40.800 0.278 0.000 0.899 24 D HN 0.519 nan 8.370 nan 0.000 0.527 25 W N 0.860 122.137 121.300 -0.037 0.000 2.350 25 W HA -0.181 4.479 4.660 0.001 0.000 0.289 25 W C 0.505 176.751 176.519 -0.456 0.000 1.215 25 W CA 0.694 57.745 57.345 -0.489 0.000 1.236 25 W CB -0.501 28.577 29.460 -0.637 0.000 1.130 25 W HN 0.087 nan 8.180 nan 0.000 0.541 26 W N 1.204 122.499 121.300 -0.009 0.000 2.800 26 W HA -0.053 4.607 4.660 0.000 0.000 0.249 26 W C 1.831 178.276 176.519 -0.123 0.000 1.294 26 W CA 0.594 57.878 57.345 -0.102 0.000 1.402 26 W CB -0.701 28.799 29.460 0.067 0.000 1.126 26 W HN -0.200 nan 8.180 nan 0.000 0.652 27 D N 0.613 121.061 120.400 0.080 0.000 2.310 27 D HA -0.041 4.599 4.640 0.000 0.000 0.212 27 D C 0.971 177.220 176.300 -0.086 0.000 0.965 27 D CA 0.783 54.798 54.000 0.025 0.000 0.879 27 D CB -0.339 40.498 40.800 0.060 0.000 0.921 27 D HN 0.104 nan 8.370 nan 0.000 0.510 28 L N 2.555 123.629 121.223 -0.249 0.000 2.456 28 L HA 0.150 4.490 4.340 0.000 0.000 0.272 28 L C -1.860 174.857 176.870 -0.255 0.000 1.189 28 L CA -1.543 53.104 54.840 -0.321 0.000 0.846 28 L CB -0.122 41.569 42.059 -0.614 0.000 1.111 28 L HN -0.189 nan 8.230 nan 0.000 0.475 29 P HA -0.006 nan 4.420 nan 0.000 0.269 29 P C 0.704 177.909 177.300 -0.157 0.000 1.215 29 P CA -0.117 62.908 63.100 -0.125 0.000 0.780 29 P CB 0.622 32.271 31.700 -0.086 0.000 0.898 30 G N 1.287 110.032 108.800 -0.092 0.000 2.448 30 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 30 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 30 G C 1.351 176.210 174.900 -0.069 0.000 1.127 30 G CA 0.563 45.621 45.100 -0.070 0.000 0.766 30 G HN 0.656 nan 8.290 nan 0.000 0.552 31 E N 0.580 120.742 120.200 -0.063 0.000 2.017 31 E HA -0.143 4.207 4.350 0.000 0.000 0.193 31 E C 2.645 179.204 176.600 -0.067 0.000 0.997 31 E CA 1.343 57.715 56.400 -0.047 0.000 0.804 31 E CB -0.290 29.387 29.700 -0.038 0.000 0.757 31 E HN 0.331 nan 8.360 nan 0.000 0.448 32 S N 0.397 116.033 115.700 -0.107 0.000 2.380 32 S HA -0.211 4.259 4.470 0.000 0.000 0.229 32 S C 1.916 176.412 174.600 -0.174 0.000 1.043 32 S CA 1.651 59.768 58.200 -0.137 0.000 1.038 32 S CB -0.302 62.783 63.200 -0.192 0.000 0.872 32 S HN 0.272 nan 8.310 nan 0.000 0.456 33 R N 0.323 120.664 120.500 -0.265 0.000 2.115 33 R HA -0.006 4.334 4.340 0.000 0.000 0.226 33 R C 2.152 178.468 176.300 0.026 0.000 1.100 33 R CA 1.106 57.045 56.100 -0.268 0.000 0.980 33 R CB -0.358 29.651 30.300 -0.484 0.000 0.875 33 R HN 0.320 nan 8.270 nan 0.000 0.445 34 V N 0.649 120.570 119.914 0.013 0.000 2.453 34 V HA -0.171 3.949 4.120 0.000 0.000 0.247 34 V C 2.165 178.292 176.094 0.055 0.000 1.048 34 V CA 1.434 63.767 62.300 0.056 0.000 1.049 34 V CB -0.491 31.355 31.823 0.037 0.000 0.672 34 V HN 0.234 nan 8.190 nan 0.000 0.457 35 I N 0.747 121.333 120.570 0.027 0.000 2.163 35 I HA -0.245 3.925 4.170 0.000 0.000 0.243 35 I C 2.640 178.788 176.117 0.053 0.000 1.085 35 I CA 1.844 63.161 61.300 0.029 0.000 1.347 35 I CB -0.400 37.603 38.000 0.006 0.000 1.044 35 I HN 0.275 nan 8.210 nan 0.000 0.408 36 S N 0.210 115.953 115.700 0.071 0.000 2.368 36 S HA -0.117 4.354 4.470 0.000 0.000 0.224 36 S C 2.102 176.778 174.600 0.126 0.000 1.029 36 S CA 0.992 59.261 58.200 0.115 0.000 0.988 36 S CB -0.241 63.088 63.200 0.215 0.000 0.838 36 S HN 0.215 nan 8.310 nan 0.000 0.462 37 V N 2.167 122.171 119.914 0.150 0.000 2.332 37 V HA -0.246 3.874 4.120 0.000 0.000 0.248 37 V C 2.654 178.811 176.094 0.105 0.000 1.055 37 V CA 1.738 64.117 62.300 0.132 0.000 1.038 37 V CB -1.228 30.686 31.823 0.152 0.000 0.651 37 V HN 0.543 nan 8.190 nan 0.000 0.450 38 A N -0.645 122.227 122.820 0.087 0.000 1.883 38 A HA -0.306 4.015 4.320 0.000 0.000 0.217 38 A C 2.283 179.913 177.584 0.076 0.000 1.186 38 A CA 2.159 54.240 52.037 0.072 0.000 0.624 38 A CB -0.586 18.448 19.000 0.056 0.000 0.822 38 A HN 0.617 nan 8.150 nan 0.000 0.444 39 E N -0.381 119.863 120.200 0.074 0.000 2.049 39 E HA -0.177 4.173 4.350 0.000 0.000 0.198 39 E C 1.998 178.660 176.600 0.103 0.000 1.007 39 E CA 1.751 58.196 56.400 0.075 0.000 0.809 39 E CB -0.202 29.532 29.700 0.058 0.000 0.749 39 E HN 0.310 nan 8.360 nan 0.000 0.450 40 V N 1.059 121.043 119.914 0.118 0.000 2.287 40 V HA -0.301 3.820 4.120 0.000 0.000 0.248 40 V C 2.324 178.529 176.094 0.184 0.000 1.053 40 V CA 2.196 64.607 62.300 0.186 0.000 1.027 40 V CB -0.445 31.517 31.823 0.231 0.000 0.646 40 V HN 0.265 nan 8.190 nan 0.000 0.447 41 K N -0.050 120.433 120.400 0.137 0.000 2.034 41 K HA -0.217 4.103 4.320 0.000 0.000 0.214 41 K C 2.189 178.852 176.600 0.105 0.000 1.051 41 K CA 1.873 58.224 56.287 0.107 0.000 0.931 41 K CB -0.877 31.672 32.500 0.083 0.000 0.715 41 K HN 0.577 nan 8.250 nan 0.000 0.446 42 G N 1.165 110.027 108.800 0.102 0.000 2.446 42 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 42 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 42 G C 1.465 176.446 174.900 0.136 0.000 1.168 42 G CA 0.852 46.009 45.100 0.095 0.000 0.771 42 G HN 0.212 nan 8.290 nan 0.000 0.551 43 L N 0.686 122.022 121.223 0.190 0.000 2.042 43 L HA -0.076 4.265 4.340 0.000 0.000 0.210 43 L C 2.937 180.055 176.870 0.413 0.000 1.076 43 L CA 1.479 56.502 54.840 0.305 0.000 0.749 43 L CB -0.339 41.904 42.059 0.307 0.000 0.893 43 L HN 0.090 nan 8.230 nan 0.000 0.432 44 V N -0.036 120.069 119.914 0.318 0.000 2.343 44 V HA -0.307 3.813 4.120 0.000 0.000 0.247 44 V C 2.576 178.735 176.094 0.108 0.000 1.051 44 V CA 1.955 64.376 62.300 0.202 0.000 1.036 44 V CB -0.775 31.077 31.823 0.048 0.000 0.654 44 V HN 0.674 nan 8.190 nan 0.000 0.451 45 E N 0.523 120.777 120.200 0.089 0.000 2.077 45 E HA -0.301 4.050 4.350 0.000 0.000 0.193 45 E C 2.251 178.875 176.600 0.039 0.000 0.989 45 E CA 1.942 58.367 56.400 0.042 0.000 0.800 45 E CB -0.425 29.294 29.700 0.032 0.000 0.746 45 E HN 0.668 nan 8.360 nan 0.000 0.452 46 Q N -0.754 119.087 119.800 0.067 0.000 2.135 46 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 46 Q C 1.199 177.137 176.000 -0.103 0.000 0.981 46 Q CA 1.762 57.553 55.803 -0.020 0.000 0.856 46 Q CB -0.284 28.458 28.738 0.007 0.000 0.902 46 Q HN 0.508 nan 8.270 nan 0.000 0.425 47 W N 0.303 121.604 121.300 0.001 0.000 3.256 47 W HA 0.067 4.728 4.660 0.001 0.000 0.269 47 W C 2.378 178.825 176.519 -0.119 0.000 1.310 47 W CA 0.639 57.957 57.345 -0.046 0.000 1.673 47 W CB 0.213 29.642 29.460 -0.052 0.000 1.115 47 W HN 0.253 nan 8.180 nan 0.000 0.686 48 S N -0.613 115.118 115.700 0.052 0.000 2.469 48 S HA -0.086 4.385 4.470 0.000 0.000 0.238 48 S C 2.048 176.640 174.600 -0.013 0.000 0.998 48 S CA 1.371 59.563 58.200 -0.012 0.000 0.957 48 S CB -0.675 62.508 63.200 -0.028 0.000 0.764 48 S HN 0.229 nan 8.310 nan 0.000 0.514 49 G N 1.575 110.363 108.800 -0.020 0.000 2.421 49 G HA2 -0.120 3.840 3.960 0.000 0.000 0.216 49 G HA3 -0.120 3.840 3.960 0.000 0.000 0.216 49 G C 1.627 176.529 174.900 0.003 0.000 1.171 49 G CA 0.752 45.836 45.100 -0.026 0.000 0.775 49 G HN 0.589 nan 8.290 nan 0.000 0.543 50 K N -0.484 119.945 120.400 0.047 0.000 2.242 50 K HA 0.289 4.610 4.320 0.000 0.000 0.200 50 K C 0.862 177.521 176.600 0.099 0.000 1.050 50 K CA 0.377 56.723 56.287 0.099 0.000 0.981 50 K CB 0.265 32.883 32.500 0.197 0.000 0.795 50 K HN 0.551 nan 8.250 nan 0.000 0.477 51 I N -1.958 118.656 120.570 0.073 0.000 2.994 51 I HA 0.417 4.587 4.170 0.000 0.000 0.306 51 I C -1.541 174.519 176.117 -0.094 0.000 1.195 51 I CA -1.482 59.810 61.300 -0.013 0.000 1.001 51 I CB 1.853 39.807 38.000 -0.077 0.000 1.244 51 I HN -0.270 nan 8.210 nan 0.000 0.437 52 L N 5.145 126.312 121.223 -0.093 0.000 2.307 52 L HA 0.710 5.051 4.340 0.000 0.000 0.284 52 L C -1.119 175.623 176.870 -0.213 0.000 1.023 52 L CA -0.310 54.458 54.840 -0.121 0.000 0.810 52 L CB 1.647 43.684 42.059 -0.037 0.000 1.231 52 L HN 0.531 nan 8.230 nan 0.000 0.423 53 V N 4.809 124.535 119.914 -0.314 0.000 2.448 53 V HA 0.544 4.664 4.120 0.000 0.000 0.295 53 V C -0.354 175.562 176.094 -0.296 0.000 1.025 53 V CA -0.636 61.400 62.300 -0.440 0.000 0.859 53 V CB 1.603 32.960 31.823 -0.777 0.000 0.988 53 V HN 0.806 nan 8.190 nan 0.000 0.431 54 E N 1.990 122.080 120.200 -0.183 0.000 2.256 54 E HA 0.683 5.034 4.350 0.000 0.000 0.267 54 E C -1.067 175.508 176.600 -0.042 0.000 0.892 54 E CA -0.595 55.728 56.400 -0.130 0.000 0.775 54 E CB 2.325 31.988 29.700 -0.061 0.000 1.207 54 E HN 0.645 nan 8.360 nan 0.000 0.420 55 S N 1.182 116.765 115.700 -0.195 0.000 2.532 55 S HA 0.585 5.055 4.470 0.000 0.000 0.301 55 S C -1.349 173.035 174.600 -0.359 0.000 1.083 55 S CA -0.682 57.525 58.200 0.012 0.000 1.025 55 S CB 0.571 63.834 63.200 0.106 0.000 1.056 55 S HN 0.333 nan 8.310 nan 0.000 0.494 56 Y N 0.734 121.141 120.300 0.179 0.000 2.421 56 Y HA 0.463 5.014 4.550 0.001 0.000 0.339 56 Y C -0.589 175.387 175.900 0.126 0.000 0.996 56 Y CA -0.980 57.209 58.100 0.148 0.000 1.046 56 Y CB 1.098 39.662 38.460 0.172 0.000 1.226 56 Y HN 0.495 nan 8.280 nan 0.000 0.445 57 L N 3.943 125.301 121.223 0.226 0.000 2.342 57 L HA 0.243 4.583 4.340 0.000 0.000 0.285 57 L C -0.091 176.890 176.870 0.185 0.000 1.095 57 L CA 0.238 55.189 54.840 0.185 0.000 0.843 57 L CB 0.185 42.325 42.059 0.135 0.000 1.201 57 L HN 0.776 nan 8.230 nan 0.000 0.445 58 L N 3.447 124.774 121.223 0.174 0.000 2.375 58 L HA 0.212 4.552 4.340 0.000 0.000 0.215 58 L C 1.227 178.165 176.870 0.113 0.000 1.108 58 L CA 0.566 55.487 54.840 0.135 0.000 0.830 58 L CB -0.689 41.440 42.059 0.116 0.000 0.959 58 L HN 0.584 nan 8.230 nan 0.000 0.457 59 R N 0.182 120.761 120.500 0.131 0.000 2.486 59 R HA 0.218 4.558 4.340 0.000 0.000 0.303 59 R C 1.151 177.495 176.300 0.073 0.000 0.958 59 R CA 1.076 57.243 56.100 0.112 0.000 1.077 59 R CB -0.152 30.233 30.300 0.142 0.000 0.921 59 R HN 0.395 nan 8.270 nan 0.000 0.406 60 G N 3.195 112.023 108.800 0.046 0.000 2.176 60 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 60 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 60 G C 0.367 175.288 174.900 0.036 0.000 0.979 60 G CA 0.337 45.455 45.100 0.031 0.000 0.641 60 G HN 0.575 nan 8.290 nan 0.000 0.530 61 L N -0.671 120.581 121.223 0.047 0.000 2.758 61 L HA 0.344 4.684 4.340 0.000 0.000 0.234 61 L C 0.889 177.777 176.870 0.030 0.000 1.049 61 L CA 0.504 55.371 54.840 0.045 0.000 0.908 61 L CB 0.582 42.687 42.059 0.077 0.000 1.362 61 L HN 0.141 nan 8.230 nan 0.000 0.499 62 S N 0.773 116.495 115.700 0.037 0.000 2.451 62 S HA 0.167 4.638 4.470 0.000 0.000 0.301 62 S C -0.634 173.978 174.600 0.021 0.000 1.116 62 S CA -0.592 57.625 58.200 0.028 0.000 1.093 62 S CB 1.669 64.891 63.200 0.036 0.000 1.017 62 S HN 0.171 nan 8.310 nan 0.000 0.482 63 D N 1.673 122.085 120.400 0.020 0.000 2.472 63 D HA -0.083 4.557 4.640 0.000 0.000 0.237 63 D C -0.137 176.202 176.300 0.065 0.000 1.141 63 D CA 0.601 54.605 54.000 0.006 0.000 0.875 63 D CB 0.201 41.051 40.800 0.083 0.000 1.192 63 D HN 0.798 nan 8.370 nan 0.000 0.450 64 H N -0.080 119.012 119.070 0.037 0.000 2.594 64 H HA -0.111 4.445 4.556 0.001 0.000 0.316 64 H C -0.540 174.807 175.328 0.031 0.000 1.107 64 H CA 0.990 57.061 56.048 0.038 0.000 1.133 64 H CB -1.322 28.457 29.762 0.029 0.000 1.459 64 H HN 0.544 nan 8.280 nan 0.000 0.411 65 A N -0.270 122.602 122.820 0.086 0.000 2.491 65 A HA 0.444 4.765 4.320 0.000 0.000 0.293 65 A C 0.039 177.680 177.584 0.094 0.000 1.047 65 A CA -0.562 51.523 52.037 0.080 0.000 0.735 65 A CB 1.432 20.470 19.000 0.062 0.000 1.281 65 A HN 0.141 nan 8.150 nan 0.000 0.398 66 D N 0.534 121.002 120.400 0.113 0.000 2.490 66 D HA 0.188 4.828 4.640 0.000 0.000 0.244 66 D C 0.081 176.475 176.300 0.157 0.000 0.979 66 D CA 1.008 55.109 54.000 0.169 0.000 0.924 66 D CB 0.540 41.481 40.800 0.234 0.000 1.075 66 D HN 0.452 nan 8.370 nan 0.000 0.488 67 L N 0.359 121.644 121.223 0.103 0.000 2.381 67 L HA 0.524 4.864 4.340 0.000 0.000 0.268 67 L C -1.374 175.559 176.870 0.105 0.000 0.997 67 L CA -0.463 54.420 54.840 0.072 0.000 0.818 67 L CB 2.547 44.549 42.059 -0.096 0.000 1.310 67 L HN -0.213 nan 8.230 nan 0.000 0.416 68 M N 3.433 123.119 119.600 0.142 0.000 2.395 68 M HA 0.546 5.026 4.480 0.000 0.000 0.307 68 M C -1.781 174.705 176.300 0.310 0.000 1.091 68 M CA -0.484 54.927 55.300 0.186 0.000 0.919 68 M CB 1.642 34.367 32.600 0.207 0.000 1.662 68 M HN 0.503 nan 8.290 nan 0.000 0.440 69 F N 2.568 122.655 119.950 0.229 0.000 2.450 69 F HA 0.556 5.083 4.527 0.000 0.000 0.332 69 F C 0.097 175.906 175.800 0.014 0.000 1.093 69 F CA -0.924 57.153 58.000 0.129 0.000 1.003 69 F CB 1.372 40.391 39.000 0.031 0.000 1.151 69 F HN 0.490 nan 8.300 nan 0.000 0.474 70 R N 2.594 123.202 120.500 0.180 0.000 2.288 70 R HA 0.676 5.016 4.340 0.000 0.000 0.326 70 R C -2.007 174.082 176.300 -0.351 0.000 0.959 70 R CA -0.293 55.590 56.100 -0.361 0.000 0.834 70 R CB 0.925 30.979 30.300 -0.409 0.000 1.157 70 R HN 0.512 nan 8.270 nan 0.000 0.470 71 V N 4.780 124.422 119.914 -0.453 0.000 2.417 71 V HA 0.297 4.417 4.120 0.000 0.000 0.291 71 V C -0.612 175.229 176.094 -0.422 0.000 1.024 71 V CA -0.760 61.333 62.300 -0.345 0.000 0.861 71 V CB 1.433 33.125 31.823 -0.218 0.000 0.985 71 V HN 0.813 nan 8.190 nan 0.000 0.436 72 H N 2.580 121.557 119.070 -0.155 0.000 2.459 72 H HA 0.826 5.382 4.556 0.000 0.000 0.332 72 H C 0.076 175.388 175.328 -0.027 0.000 1.094 72 H CA 0.230 56.242 56.048 -0.059 0.000 1.224 72 H CB 1.733 31.471 29.762 -0.039 0.000 1.449 72 H HN 0.926 nan 8.280 nan 0.000 0.484 73 A N 2.374 125.294 122.820 0.167 0.000 2.594 73 A HA 0.396 4.717 4.320 0.000 0.000 0.295 73 A C 0.276 177.996 177.584 0.226 0.000 1.071 73 A CA -0.844 51.280 52.037 0.145 0.000 0.685 73 A CB 1.566 20.618 19.000 0.086 0.000 1.285 73 A HN 0.863 nan 8.150 nan 0.000 0.405 74 R N -0.277 120.336 120.500 0.187 0.000 2.246 74 R HA 0.103 4.444 4.340 0.000 0.000 0.199 74 R C -0.057 176.431 176.300 0.313 0.000 0.984 74 R CA 1.464 57.691 56.100 0.213 0.000 1.015 74 R CB 0.175 30.548 30.300 0.121 0.000 0.930 74 R HN 0.848 nan 8.270 nan 0.000 0.475 75 T N -3.507 111.174 114.554 0.211 0.000 2.952 75 T HA 0.284 4.634 4.350 0.000 0.000 0.305 75 T C 0.715 175.351 174.700 -0.106 0.000 1.064 75 T CA -0.775 61.363 62.100 0.064 0.000 1.008 75 T CB 1.790 70.683 68.868 0.041 0.000 1.078 75 T HN -0.118 nan 8.240 nan 0.000 0.459 76 L N 1.653 122.629 121.223 -0.412 0.000 2.275 76 L HA -0.087 4.254 4.340 0.000 0.000 0.215 76 L C 2.808 179.550 176.870 -0.213 0.000 1.119 76 L CA 1.329 55.935 54.840 -0.390 0.000 0.790 76 L CB -0.485 41.194 42.059 -0.634 0.000 0.919 76 L HN 0.920 nan 8.230 nan 0.000 0.443 77 S N -0.973 114.639 115.700 -0.147 0.000 2.382 77 S HA -0.198 4.272 4.470 0.000 0.000 0.228 77 S C 1.466 176.058 174.600 -0.013 0.000 1.027 77 S CA 1.237 59.398 58.200 -0.065 0.000 0.991 77 S CB -0.341 62.844 63.200 -0.025 0.000 0.823 77 S HN 0.423 nan 8.310 nan 0.000 0.469 78 D N 1.725 122.136 120.400 0.019 0.000 2.117 78 D HA -0.038 4.602 4.640 0.000 0.000 0.198 78 D C 2.037 178.267 176.300 -0.116 0.000 0.982 78 D CA 1.602 55.643 54.000 0.070 0.000 0.828 78 D CB -0.786 40.116 40.800 0.169 0.000 0.967 78 D HN 0.413 nan 8.370 nan 0.000 0.464 79 T N 1.000 115.503 114.554 -0.084 0.000 2.788 79 T HA -0.198 4.152 4.350 0.000 0.000 0.268 79 T C 1.903 176.568 174.700 -0.059 0.000 1.044 79 T CA 1.299 63.358 62.100 -0.069 0.000 1.139 79 T CB -0.148 68.701 68.868 -0.032 0.000 0.867 79 T HN 0.241 nan 8.240 nan 0.000 0.454 80 Q N 0.855 120.611 119.800 -0.074 0.000 2.030 80 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 80 Q C 2.381 178.334 176.000 -0.079 0.000 0.986 80 Q CA 1.601 57.371 55.803 -0.054 0.000 0.843 80 Q CB -0.131 28.574 28.738 -0.055 0.000 0.904 80 Q HN 0.583 nan 8.270 nan 0.000 0.420 81 Q N -0.588 119.152 119.800 -0.099 0.000 2.061 81 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 81 Q C 1.946 177.756 176.000 -0.317 0.000 0.984 81 Q CA 1.621 57.370 55.803 -0.088 0.000 0.846 81 Q CB -0.275 28.537 28.738 0.124 0.000 0.902 81 Q HN 0.439 nan 8.270 nan 0.000 0.421 82 F N 1.185 120.604 119.950 -0.886 0.000 2.102 82 F HA -0.175 4.352 4.527 0.000 0.000 0.298 82 F C 1.778 177.369 175.800 -0.350 0.000 1.105 82 F CA 1.262 58.635 58.000 -1.046 0.000 1.239 82 F CB -0.228 38.048 39.000 -1.208 0.000 0.991 82 F HN -0.051 nan 8.300 nan 0.000 0.474 83 L N -0.657 120.350 121.223 -0.359 0.000 2.083 83 L HA -0.214 4.126 4.340 0.000 0.000 0.209 83 L C 2.774 179.578 176.870 -0.111 0.000 1.083 83 L CA 1.483 56.201 54.840 -0.203 0.000 0.752 83 L CB -0.944 41.157 42.059 0.069 0.000 0.899 83 L HN 0.271 nan 8.230 nan 0.000 0.433 84 S N -0.377 115.259 115.700 -0.106 0.000 2.356 84 S HA -0.183 4.288 4.470 0.000 0.000 0.223 84 S C 2.168 176.720 174.600 -0.081 0.000 1.032 84 S CA 1.249 59.413 58.200 -0.060 0.000 1.005 84 S CB -0.100 63.081 63.200 -0.032 0.000 0.867 84 S HN 0.445 nan 8.310 nan 0.000 0.449 85 A N 1.040 123.801 122.820 -0.099 0.000 1.873 85 A HA -0.120 4.200 4.320 0.000 0.000 0.218 85 A C 2.007 179.521 177.584 -0.115 0.000 1.193 85 A CA 2.025 54.029 52.037 -0.055 0.000 0.629 85 A CB -1.307 17.721 19.000 0.046 0.000 0.826 85 A HN 0.688 nan 8.150 nan 0.000 0.447 86 F N 0.247 119.944 119.950 -0.422 0.000 2.095 86 F HA -0.190 4.338 4.527 0.000 0.000 0.298 86 F C 2.246 177.890 175.800 -0.261 0.000 1.104 86 F CA 2.191 59.946 58.000 -0.408 0.000 1.232 86 F CB -0.379 38.234 39.000 -0.646 0.000 0.987 86 F HN 0.175 nan 8.300 nan 0.000 0.475 87 M N -0.131 119.264 119.600 -0.342 0.000 2.358 87 M HA -0.083 4.397 4.480 0.000 0.000 0.264 87 M C 2.275 178.400 176.300 -0.292 0.000 1.064 87 M CA 1.387 56.474 55.300 -0.354 0.000 1.093 87 M CB -0.882 31.673 32.600 -0.075 0.000 1.401 87 M HN 0.356 nan 8.290 nan 0.000 0.440 88 G N -0.018 108.654 108.800 -0.214 0.000 2.494 88 G HA2 -0.065 3.895 3.960 0.000 0.000 0.216 88 G HA3 -0.065 3.895 3.960 0.000 0.000 0.216 88 G C 0.789 175.604 174.900 -0.143 0.000 1.140 88 G CA 0.530 45.546 45.100 -0.141 0.000 0.801 88 G HN 0.499 nan 8.290 nan 0.000 0.536 89 T N -1.767 112.673 114.554 -0.191 0.000 2.788 89 T HA 0.060 4.410 4.350 0.000 0.000 0.333 89 T C 1.443 176.069 174.700 -0.124 0.000 1.090 89 T CA 0.146 62.163 62.100 -0.138 0.000 1.094 89 T CB 1.333 70.100 68.868 -0.167 0.000 0.999 89 T HN 0.278 nan 8.240 nan 0.000 0.549 90 R N 0.427 120.909 120.500 -0.031 0.000 2.096 90 R HA -0.040 4.301 4.340 0.000 0.000 0.235 90 R C 2.427 178.796 176.300 0.115 0.000 1.127 90 R CA 1.455 57.589 56.100 0.057 0.000 0.968 90 R CB -0.519 29.838 30.300 0.096 0.000 0.861 90 R HN 0.785 nan 8.270 nan 0.000 0.440 91 L N 0.006 121.234 121.223 0.008 0.000 2.017 91 L HA -0.055 4.285 4.340 0.000 0.000 0.208 91 L C 2.288 178.920 176.870 -0.396 0.000 1.073 91 L CA 1.978 56.707 54.840 -0.184 0.000 0.745 91 L CB -0.720 41.158 42.059 -0.301 0.000 0.894 91 L HN 0.408 nan 8.230 nan 0.000 0.432 92 G N -0.527 107.939 108.800 -0.557 0.000 2.469 92 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 92 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 92 G C 1.586 176.253 174.900 -0.388 0.000 1.136 92 G CA 0.772 45.415 45.100 -0.761 0.000 0.759 92 G HN 0.388 nan 8.290 nan 0.000 0.562 93 R N -0.421 119.944 120.500 -0.224 0.000 2.285 93 R HA 0.007 4.347 4.340 0.000 0.000 0.213 93 R C 1.119 177.280 176.300 -0.232 0.000 1.068 93 R CA 0.675 56.667 56.100 -0.179 0.000 1.004 93 R CB -0.154 30.064 30.300 -0.138 0.000 0.873 93 R HN 0.473 nan 8.270 nan 0.000 0.467 94 H N -0.235 118.753 119.070 -0.136 0.000 2.507 94 H HA 0.246 4.802 4.556 0.000 0.000 0.294 94 H C -0.103 175.108 175.328 -0.195 0.000 1.064 94 H CA 0.045 56.038 56.048 -0.092 0.000 1.138 94 H CB 0.339 30.128 29.762 0.046 0.000 1.515 94 H HN -0.005 nan 8.280 nan 0.000 0.547 95 L N 1.563 122.704 121.223 -0.136 0.000 2.341 95 L HA 0.199 4.539 4.340 0.000 0.000 0.278 95 L C 0.486 177.355 176.870 -0.001 0.000 1.005 95 L CA -0.751 54.020 54.840 -0.115 0.000 0.818 95 L CB 2.134 44.087 42.059 -0.178 0.000 1.259 95 L HN 0.064 nan 8.230 nan 0.000 0.418 96 T N -0.534 114.038 114.554 0.031 0.000 2.738 96 T HA 0.278 4.628 4.350 0.000 0.000 0.298 96 T C 0.272 174.992 174.700 0.033 0.000 0.962 96 T CA -0.787 61.333 62.100 0.033 0.000 0.972 96 T CB 0.742 69.629 68.868 0.032 0.000 0.928 96 T HN 0.583 nan 8.240 nan 0.000 0.474 97 S N 3.641 119.340 115.700 -0.001 0.000 2.509 97 S HA 0.411 4.881 4.470 0.000 0.000 0.287 97 S C 1.109 175.582 174.600 -0.211 0.000 1.248 97 S CA -0.561 57.530 58.200 -0.182 0.000 1.089 97 S CB 0.419 63.535 63.200 -0.141 0.000 0.900 97 S HN 1.054 nan 8.310 nan 0.000 0.496 98 G N 2.748 111.360 108.800 -0.312 0.000 2.928 98 G HA2 0.599 4.559 3.960 0.000 0.000 0.163 98 G HA3 0.599 4.559 3.960 0.000 0.000 0.163 98 G C 0.515 175.286 174.900 -0.216 0.000 1.573 98 G CA -0.510 44.472 45.100 -0.196 0.000 1.084 98 G HN 1.023 nan 8.290 nan 0.000 0.569 99 G N -1.489 107.206 108.800 -0.177 0.000 2.636 99 G HA2 0.446 4.406 3.960 0.000 0.000 0.246 99 G HA3 0.446 4.406 3.960 0.000 0.000 0.246 99 G C -1.272 173.507 174.900 -0.201 0.000 1.216 99 G CA -0.068 44.938 45.100 -0.155 0.000 0.854 99 G HN 0.636 nan 8.290 nan 0.000 0.572 100 L N 0.328 121.442 121.223 -0.181 0.000 2.476 100 L HA 0.672 5.013 4.340 0.000 0.000 0.269 100 L C -0.981 175.715 176.870 -0.289 0.000 0.965 100 L CA -0.416 54.289 54.840 -0.225 0.000 0.845 100 L CB 1.700 43.639 42.059 -0.200 0.000 1.259 100 L HN 0.459 nan 8.230 nan 0.000 0.403 101 L N 4.676 125.697 121.223 -0.337 0.000 2.445 101 L HA 0.647 4.987 4.340 0.000 0.000 0.262 101 L C -1.136 175.515 176.870 -0.364 0.000 0.974 101 L CA -0.756 53.893 54.840 -0.319 0.000 0.822 101 L CB 2.336 44.305 42.059 -0.150 0.000 1.339 101 L HN 0.550 nan 8.230 nan 0.000 0.409 102 H N 1.060 120.161 119.070 0.052 0.000 2.690 102 H HA 0.830 5.387 4.556 0.000 0.000 0.368 102 H C -0.495 174.905 175.328 0.121 0.000 1.150 102 H CA -0.878 55.214 56.048 0.074 0.000 1.174 102 H CB 2.548 32.344 29.762 0.057 0.000 1.684 102 H HN 0.748 nan 8.280 nan 0.000 0.538 103 G N 0.167 109.160 108.800 0.323 0.000 2.673 103 G HA2 0.388 4.348 3.960 0.000 0.000 0.292 103 G HA3 0.388 4.348 3.960 0.000 0.000 0.292 103 G C -1.595 173.571 174.900 0.443 0.000 1.450 103 G CA -0.497 44.817 45.100 0.358 0.000 0.837 103 G HN 0.480 nan 8.290 nan 0.000 0.505 104 V N 1.121 121.235 119.914 0.332 0.000 2.472 104 V HA 0.718 4.838 4.120 0.000 0.000 0.290 104 V C 0.641 176.857 176.094 0.203 0.000 1.037 104 V CA -0.113 62.258 62.300 0.119 0.000 0.908 104 V CB 1.489 33.215 31.823 -0.162 0.000 0.985 104 V HN 1.372 nan 8.190 nan 0.000 0.454 105 S N 6.027 121.786 115.700 0.098 0.000 2.531 105 S HA 0.529 4.999 4.470 0.000 0.000 0.279 105 S C -0.429 174.187 174.600 0.028 0.000 1.305 105 S CA -0.353 57.862 58.200 0.025 0.000 1.058 105 S CB 0.888 64.050 63.200 -0.062 0.000 0.899 105 S HN 0.868 nan 8.310 nan 0.000 0.493 106 K N 1.389 121.839 120.400 0.084 0.000 2.466 106 K HA 0.426 4.746 4.320 0.000 0.000 0.260 106 K C -0.939 175.646 176.600 -0.026 0.000 1.011 106 K CA -0.907 55.349 56.287 -0.052 0.000 0.871 106 K CB 1.539 33.838 32.500 -0.336 0.000 1.404 106 K HN 0.660 nan 8.250 nan 0.000 0.450 107 K N 1.816 122.173 120.400 -0.072 0.000 2.185 107 K HA 0.281 4.601 4.320 0.000 0.000 0.271 107 K C -2.318 174.257 176.600 -0.042 0.000 1.013 107 K CA -1.714 54.548 56.287 -0.042 0.000 0.943 107 K CB 0.368 32.837 32.500 -0.052 0.000 0.998 107 K HN 0.364 nan 8.250 nan 0.000 0.468 108 P HA 0.086 nan 4.420 nan 0.000 0.276 108 P C -0.012 177.235 177.300 -0.088 0.000 1.235 108 P CA -0.192 62.909 63.100 0.002 0.000 0.772 108 P CB 0.870 32.587 31.700 0.028 0.000 0.871 109 T N 1.013 115.473 114.554 -0.157 0.000 2.937 109 T HA -0.039 4.311 4.350 0.000 0.000 0.260 109 T C 0.748 175.189 174.700 -0.432 0.000 1.051 109 T CA 1.526 63.414 62.100 -0.352 0.000 1.141 109 T CB -0.412 68.126 68.868 -0.550 0.000 0.879 109 T HN 0.392 nan 8.240 nan 0.000 0.459 110 Y N 0.091 120.316 120.300 -0.125 0.000 2.507 110 Y HA 0.296 4.846 4.550 0.001 0.000 0.263 110 Y C 2.237 177.639 175.900 -0.831 0.000 1.093 110 Y CA -0.625 57.268 58.100 -0.345 0.000 1.285 110 Y CB -0.369 37.957 38.460 -0.224 0.000 1.115 110 Y HN -0.038 nan 8.280 nan 0.000 0.533 111 V N 0.047 119.640 119.914 -0.536 0.000 2.626 111 V HA -0.262 3.858 4.120 0.000 0.000 0.252 111 V C 2.471 178.372 176.094 -0.321 0.000 1.067 111 V CA 1.596 63.536 62.300 -0.600 0.000 1.081 111 V CB -1.250 30.526 31.823 -0.078 0.000 0.686 111 V HN 0.425 nan 8.190 nan 0.000 0.468 112 A N 0.925 123.621 122.820 -0.206 0.000 1.933 112 A HA -0.049 4.272 4.320 0.000 0.000 0.218 112 A C 2.192 179.733 177.584 -0.071 0.000 1.175 112 A CA 1.725 53.707 52.037 -0.093 0.000 0.628 112 A CB -0.853 18.106 19.000 -0.068 0.000 0.814 112 A HN 0.570 nan 8.150 nan 0.000 0.444 113 G N -1.584 107.136 108.800 -0.134 0.000 3.262 113 G HA2 0.381 4.341 3.960 0.000 0.000 0.228 113 G HA3 0.381 4.341 3.960 0.000 0.000 0.228 113 G C -0.010 174.954 174.900 0.106 0.000 1.197 113 G CA -0.381 44.703 45.100 -0.026 0.000 0.819 113 G HN 0.192 nan 8.290 nan 0.000 0.531 114 F N 0.409 120.406 119.950 0.079 0.000 2.380 114 F HA 0.469 4.996 4.527 -0.001 0.000 0.321 114 F C -1.771 174.057 175.800 0.046 0.000 1.103 114 F CA -3.579 54.460 58.000 0.064 0.000 1.067 114 F CB 0.523 39.566 39.000 0.071 0.000 1.265 114 F HN -0.167 nan 8.300 nan 0.000 0.517 115 P HA 0.008 nan 4.420 nan 0.000 0.269 115 P C 0.573 177.945 177.300 0.119 0.000 1.217 115 P CA 0.116 63.293 63.100 0.128 0.000 0.783 115 P CB 0.710 32.456 31.700 0.076 0.000 0.898 116 E N 1.338 121.586 120.200 0.081 0.000 2.051 116 E HA -0.173 4.177 4.350 0.000 0.000 0.192 116 E C 1.816 178.453 176.600 0.061 0.000 0.991 116 E CA 2.142 58.583 56.400 0.068 0.000 0.799 116 E CB -0.769 28.960 29.700 0.048 0.000 0.748 116 E HN 0.461 nan 8.360 nan 0.000 0.449 117 S N -0.119 115.609 115.700 0.046 0.000 2.383 117 S HA -0.228 4.243 4.470 0.000 0.000 0.229 117 S C 2.166 176.787 174.600 0.035 0.000 1.030 117 S CA 1.484 59.703 58.200 0.033 0.000 1.002 117 S CB -0.446 62.765 63.200 0.019 0.000 0.829 117 S HN 0.350 nan 8.310 nan 0.000 0.467 118 M N 0.923 120.549 119.600 0.044 0.000 2.319 118 M HA 0.024 4.504 4.480 0.000 0.000 0.265 118 M C 1.836 178.191 176.300 0.092 0.000 1.068 118 M CA 1.250 56.573 55.300 0.039 0.000 1.118 118 M CB -0.115 32.482 32.600 -0.005 0.000 1.395 118 M HN 0.254 nan 8.290 nan 0.000 0.435 119 K N -0.973 119.498 120.400 0.118 0.000 2.103 119 K HA -0.052 4.268 4.320 0.000 0.000 0.204 119 K C 1.757 178.407 176.600 0.083 0.000 1.052 119 K CA 1.677 58.038 56.287 0.124 0.000 0.945 119 K CB -0.232 32.336 32.500 0.114 0.000 0.722 119 K HN 0.272 nan 8.250 nan 0.000 0.443 120 T N 1.454 116.045 114.554 0.062 0.000 2.635 120 T HA -0.183 4.167 4.350 0.000 0.000 0.267 120 T C 1.579 176.306 174.700 0.044 0.000 1.040 120 T CA 1.539 63.667 62.100 0.046 0.000 1.156 120 T CB -0.193 68.696 68.868 0.034 0.000 0.863 120 T HN 0.311 nan 8.240 nan 0.000 0.430 121 E N 0.513 120.737 120.200 0.040 0.000 2.077 121 E HA -0.063 4.287 4.350 0.000 0.000 0.193 121 E C 2.277 178.905 176.600 0.048 0.000 0.989 121 E CA 0.817 57.237 56.400 0.033 0.000 0.800 121 E CB -0.285 29.426 29.700 0.018 0.000 0.746 121 E HN 0.409 nan 8.360 nan 0.000 0.452 122 L N 1.008 122.271 121.223 0.067 0.000 2.191 122 L HA -0.208 4.132 4.340 0.000 0.000 0.212 122 L C 2.420 179.338 176.870 0.080 0.000 1.103 122 L CA 0.835 55.727 54.840 0.087 0.000 0.769 122 L CB -0.199 41.935 42.059 0.126 0.000 0.908 122 L HN 0.161 nan 8.230 nan 0.000 0.438 123 Q N -0.437 119.404 119.800 0.067 0.000 2.378 123 Q HA 0.015 4.355 4.340 0.000 0.000 0.205 123 Q C 0.531 176.561 176.000 0.050 0.000 0.954 123 Q CA 0.376 56.213 55.803 0.057 0.000 0.901 123 Q CB 0.069 28.836 28.738 0.049 0.000 0.981 123 Q HN 0.299 nan 8.270 nan 0.000 0.483 124 V N 3.206 123.149 119.914 0.048 0.000 2.715 124 V HA 0.022 4.142 4.120 0.000 0.000 0.299 124 V C 0.381 176.505 176.094 0.050 0.000 1.054 124 V CA -0.432 61.894 62.300 0.042 0.000 1.077 124 V CB 0.764 32.607 31.823 0.034 0.000 0.972 124 V HN 0.214 nan 8.190 nan 0.000 0.484 125 N N 3.660 122.387 118.700 0.045 0.000 2.422 125 N HA 0.313 5.054 4.740 0.000 0.000 0.264 125 N C 0.512 176.054 175.510 0.054 0.000 1.063 125 N CA 0.214 53.295 53.050 0.051 0.000 0.959 125 N CB 2.037 40.550 38.487 0.043 0.000 1.087 125 N HN 0.806 nan 8.380 nan 0.000 0.483 126 G N 1.172 110.013 108.800 0.068 0.000 2.992 126 G HA2 -0.054 3.906 3.960 0.000 0.000 0.195 126 G HA3 -0.054 3.906 3.960 0.000 0.000 0.195 126 G C -0.027 174.918 174.900 0.075 0.000 2.032 126 G CA -0.068 45.076 45.100 0.074 0.000 0.831 126 G HN 0.492 nan 8.290 nan 0.000 0.647 127 E N 1.448 121.703 120.200 0.093 0.000 2.159 127 E HA 0.233 4.584 4.350 0.000 0.000 0.272 127 E C -0.781 175.869 176.600 0.083 0.000 1.138 127 E CA -0.016 56.438 56.400 0.090 0.000 0.915 127 E CB 0.200 29.966 29.700 0.109 0.000 1.028 127 E HN 0.101 nan 8.360 nan 0.000 0.423 128 S N 3.299 119.038 115.700 0.066 0.000 2.468 128 S HA 0.490 4.961 4.470 0.000 0.000 0.190 128 S C -0.088 174.542 174.600 0.050 0.000 1.445 128 S CA -0.605 57.630 58.200 0.058 0.000 1.084 128 S CB 1.193 64.421 63.200 0.047 0.000 1.175 128 S HN 0.523 nan 8.310 nan 0.000 0.484 129 G N 1.236 110.069 108.800 0.055 0.000 2.638 129 G HA2 0.573 4.534 3.960 0.000 0.000 0.302 129 G HA3 0.573 4.534 3.960 0.000 0.000 0.302 129 G C -0.470 174.451 174.900 0.036 0.000 1.365 129 G CA -0.759 44.365 45.100 0.041 0.000 0.987 129 G HN 0.470 nan 8.290 nan 0.000 0.495 130 S N 0.716 116.428 115.700 0.019 0.000 2.603 130 S HA 0.454 4.925 4.470 0.000 0.000 0.268 130 S C 0.745 175.338 174.600 -0.010 0.000 1.317 130 S CA -0.542 57.663 58.200 0.009 0.000 1.012 130 S CB 0.900 64.101 63.200 0.002 0.000 0.926 130 S HN 0.843 nan 8.310 nan 0.000 0.539 131 R N -0.181 120.307 120.500 -0.019 0.000 3.225 131 R HA -0.123 4.217 4.340 0.000 0.000 0.245 131 R C -2.315 173.930 176.300 -0.091 0.000 0.928 131 R CA 0.566 56.637 56.100 -0.049 0.000 0.632 131 R CB -2.003 28.261 30.300 -0.061 0.000 1.038 131 R HN 0.641 nan 8.270 nan 0.000 0.461 132 P HA 0.084 nan 4.420 nan 0.000 0.280 132 P C -0.358 176.910 177.300 -0.054 0.000 1.272 132 P CA -0.480 62.585 63.100 -0.058 0.000 0.819 132 P CB 0.475 32.205 31.700 0.049 0.000 1.122 133 Y N -0.366 119.954 120.300 0.033 0.000 2.397 133 Y HA 0.392 4.943 4.550 0.001 0.000 0.335 133 Y C 1.073 176.959 175.900 -0.024 0.000 1.213 133 Y CA 0.412 58.517 58.100 0.007 0.000 1.391 133 Y CB 0.156 38.591 38.460 -0.042 0.000 1.293 133 Y HN 0.401 nan 8.280 nan 0.000 0.557 134 A N 3.534 126.441 122.820 0.145 0.000 2.393 134 A HA 0.829 5.149 4.320 0.000 0.000 0.306 134 A C -1.365 176.132 177.584 -0.145 0.000 1.050 134 A CA -0.653 51.362 52.037 -0.038 0.000 0.724 134 A CB 0.659 19.715 19.000 0.094 0.000 1.248 134 A HN 0.623 nan 8.150 nan 0.000 0.424 135 I N 1.330 121.737 120.570 -0.272 0.000 2.545 135 I HA 0.558 4.728 4.170 0.000 0.000 0.292 135 I C -0.653 175.408 176.117 -0.093 0.000 1.040 135 I CA -0.748 60.421 61.300 -0.218 0.000 1.068 135 I CB 2.274 39.982 38.000 -0.486 0.000 1.251 135 I HN 0.271 nan 8.210 nan 0.000 0.424 136 V N 6.602 126.472 119.914 -0.074 0.000 2.483 136 V HA 0.512 4.633 4.120 0.000 0.000 0.297 136 V C -0.326 175.709 176.094 -0.099 0.000 1.027 136 V CA -0.417 61.811 62.300 -0.119 0.000 0.855 136 V CB 1.791 33.449 31.823 -0.275 0.000 0.995 136 V HN 0.493 nan 8.190 nan 0.000 0.424 137 I N 7.183 127.713 120.570 -0.066 0.000 2.420 137 I HA 0.394 4.565 4.170 0.000 0.000 0.282 137 I C -2.585 173.437 176.117 -0.157 0.000 1.019 137 I CA -1.975 59.240 61.300 -0.142 0.000 1.130 137 I CB 2.391 40.273 38.000 -0.196 0.000 1.262 137 I HN 0.414 nan 8.210 nan 0.000 0.454 138 P HA 0.405 nan 4.420 nan 0.000 0.278 138 P C -0.708 176.555 177.300 -0.062 0.000 1.238 138 P CA -0.126 62.917 63.100 -0.095 0.000 0.794 138 P CB 1.069 32.716 31.700 -0.089 0.000 0.955 139 I N 1.416 122.005 120.570 0.032 0.000 2.569 139 I HA 0.416 4.586 4.170 0.000 0.000 0.290 139 I C -0.110 176.094 176.117 0.146 0.000 1.088 139 I CA -0.781 60.574 61.300 0.090 0.000 1.047 139 I CB 2.598 40.678 38.000 0.134 0.000 1.237 139 I HN 0.175 nan 8.210 nan 0.000 0.421 140 K N 5.471 125.938 120.400 0.111 0.000 2.471 140 K HA 0.441 4.761 4.320 0.000 0.000 0.252 140 K C -0.974 175.679 176.600 0.089 0.000 0.938 140 K CA -0.815 55.547 56.287 0.124 0.000 0.796 140 K CB 1.852 34.406 32.500 0.090 0.000 1.161 140 K HN 0.411 nan 8.250 nan 0.000 0.425 141 K N 2.095 122.569 120.400 0.123 0.000 2.098 141 K HA 0.117 4.438 4.320 0.000 0.000 0.257 141 K C -0.176 176.468 176.600 0.072 0.000 0.999 141 K CA -0.357 55.897 56.287 -0.054 0.000 0.924 141 K CB 0.947 33.216 32.500 -0.386 0.000 1.028 141 K HN 0.761 nan 8.250 nan 0.000 0.466 142 D N -0.605 119.819 120.400 0.041 0.000 2.411 142 D HA 0.194 4.834 4.640 0.000 0.000 0.251 142 D C 0.873 177.291 176.300 0.197 0.000 1.201 142 D CA -0.419 53.656 54.000 0.125 0.000 0.996 142 D CB 0.409 41.264 40.800 0.091 0.000 1.101 142 D HN 0.336 nan 8.370 nan 0.000 0.504 143 A N 0.172 123.133 122.820 0.236 0.000 1.902 143 A HA -0.215 4.105 4.320 0.000 0.000 0.217 143 A C 1.905 179.639 177.584 0.250 0.000 1.181 143 A CA 1.715 53.934 52.037 0.304 0.000 0.623 143 A CB -1.003 18.124 19.000 0.211 0.000 0.818 143 A HN 0.666 nan 8.150 nan 0.000 0.443 144 E N -0.807 119.520 120.200 0.212 0.000 2.130 144 E HA -0.229 4.121 4.350 0.000 0.000 0.196 144 E C 1.693 178.388 176.600 0.157 0.000 0.998 144 E CA 1.325 57.858 56.400 0.222 0.000 0.806 144 E CB -0.337 29.529 29.700 0.275 0.000 0.738 144 E HN 0.815 nan 8.360 nan 0.000 0.459 145 W N 0.071 121.298 121.300 -0.121 0.000 2.318 145 W HA -0.250 4.408 4.660 -0.004 0.000 0.313 145 W C 1.178 177.464 176.519 -0.388 0.000 1.221 145 W CA 1.467 58.481 57.345 -0.550 0.000 1.266 145 W CB -0.532 28.426 29.460 -0.837 0.000 1.150 145 W HN 0.203 nan 8.180 nan 0.000 0.496 146 W N 0.224 121.596 121.300 0.121 0.000 2.436 146 W HA -0.012 4.648 4.660 0.001 0.000 0.284 146 W C 2.716 179.205 176.519 -0.050 0.000 1.225 146 W CA 1.242 58.605 57.345 0.029 0.000 1.271 146 W CB -0.991 28.546 29.460 0.128 0.000 1.114 146 W HN -0.118 nan 8.180 nan 0.000 0.559 147 A N 0.483 123.398 122.820 0.159 0.000 2.015 147 A HA -0.020 4.300 4.320 0.000 0.000 0.219 147 A C 1.081 178.655 177.584 -0.017 0.000 1.163 147 A CA 0.546 52.631 52.037 0.079 0.000 0.646 147 A CB -0.924 18.127 19.000 0.085 0.000 0.806 147 A HN 0.136 nan 8.150 nan 0.000 0.448 148 L N 1.343 122.486 121.223 -0.134 0.000 2.499 148 L HA 0.088 4.428 4.340 0.000 0.000 0.281 148 L C 0.420 177.198 176.870 -0.153 0.000 1.234 148 L CA -0.486 54.233 54.840 -0.203 0.000 0.839 148 L CB 0.138 41.941 42.059 -0.425 0.000 1.104 148 L HN 0.502 nan 8.230 nan 0.000 0.500 149 D N 0.804 121.137 120.400 -0.112 0.000 2.383 149 D HA 0.018 4.658 4.640 0.000 0.000 0.248 149 D C 0.558 176.812 176.300 -0.077 0.000 1.170 149 D CA -0.577 53.383 54.000 -0.065 0.000 0.977 149 D CB 0.732 41.511 40.800 -0.036 0.000 1.120 149 D HN 0.446 nan 8.370 nan 0.000 0.481 150 Q N -0.202 119.590 119.800 -0.013 0.000 2.096 150 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 150 Q C 1.837 177.853 176.000 0.027 0.000 0.982 150 Q CA 2.194 58.023 55.803 0.043 0.000 0.850 150 Q CB -0.221 28.556 28.738 0.064 0.000 0.901 150 Q HN 0.723 nan 8.270 nan 0.000 0.422 151 E N -1.137 119.064 120.200 0.002 0.000 2.085 151 E HA -0.229 4.121 4.350 0.000 0.000 0.194 151 E C 1.712 178.290 176.600 -0.037 0.000 0.994 151 E CA 1.071 57.471 56.400 0.001 0.000 0.801 151 E CB -0.210 29.490 29.700 0.000 0.000 0.743 151 E HN 0.468 nan 8.360 nan 0.000 0.453 152 A N 1.144 123.912 122.820 -0.086 0.000 1.898 152 A HA -0.140 4.180 4.320 0.000 0.000 0.216 152 A C 2.179 179.626 177.584 -0.227 0.000 1.181 152 A CA 1.303 53.261 52.037 -0.133 0.000 0.620 152 A CB -0.390 18.517 19.000 -0.155 0.000 0.819 152 A HN 0.152 nan 8.150 nan 0.000 0.442 153 R N -1.095 119.196 120.500 -0.349 0.000 2.075 153 R HA -0.076 4.264 4.340 0.000 0.000 0.232 153 R C 2.317 178.311 176.300 -0.510 0.000 1.126 153 R CA 1.727 57.475 56.100 -0.587 0.000 0.963 153 R CB -0.665 29.235 30.300 -0.667 0.000 0.858 153 R HN 0.518 nan 8.270 nan 0.000 0.435 154 T N 0.909 115.297 114.554 -0.277 0.000 2.684 154 T HA -0.194 4.157 4.350 0.000 0.000 0.267 154 T C 1.883 176.614 174.700 0.053 0.000 1.036 154 T CA 1.575 63.620 62.100 -0.092 0.000 1.148 154 T CB -0.275 68.670 68.868 0.128 0.000 0.863 154 T HN 0.398 nan 8.240 nan 0.000 0.436 155 A N 1.018 123.847 122.820 0.015 0.000 1.908 155 A HA -0.040 4.280 4.320 0.000 0.000 0.218 155 A C 2.313 179.912 177.584 0.026 0.000 1.181 155 A CA 1.370 53.429 52.037 0.036 0.000 0.627 155 A CB -0.861 18.142 19.000 0.005 0.000 0.818 155 A HN 0.494 nan 8.150 nan 0.000 0.445 156 L N -1.307 119.913 121.223 -0.006 0.000 2.093 156 L HA -0.168 4.172 4.340 0.000 0.000 0.208 156 L C 2.694 179.623 176.870 0.099 0.000 1.085 156 L CA 0.868 55.745 54.840 0.061 0.000 0.755 156 L CB -0.401 41.737 42.059 0.131 0.000 0.904 156 L HN 0.311 nan 8.230 nan 0.000 0.435 157 M N -0.790 118.852 119.600 0.071 0.000 2.175 157 M HA -0.200 4.280 4.480 0.000 0.000 0.264 157 M C 2.174 178.569 176.300 0.159 0.000 1.063 157 M CA 1.412 56.822 55.300 0.182 0.000 1.119 157 M CB -1.107 31.571 32.600 0.130 0.000 1.377 157 M HN 0.305 nan 8.290 nan 0.000 0.415 158 Q N 0.273 120.093 119.800 0.033 0.000 2.096 158 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 158 Q C 2.027 177.852 176.000 -0.292 0.000 0.982 158 Q CA 1.761 57.245 55.803 -0.533 0.000 0.850 158 Q CB -0.034 28.550 28.738 -0.257 0.000 0.901 158 Q HN 0.577 nan 8.270 nan 0.000 0.422 159 E N -0.772 119.370 120.200 -0.096 0.000 2.077 159 E HA -0.280 4.071 4.350 0.000 0.000 0.193 159 E C 1.908 178.488 176.600 -0.032 0.000 0.989 159 E CA 1.442 57.810 56.400 -0.053 0.000 0.800 159 E CB -0.147 29.554 29.700 0.003 0.000 0.746 159 E HN 0.479 nan 8.360 nan 0.000 0.452 160 H N -0.006 119.025 119.070 -0.065 0.000 2.290 160 H HA -0.090 4.466 4.556 0.001 0.000 0.298 160 H C 1.999 177.294 175.328 -0.055 0.000 1.087 160 H CA 2.668 58.691 56.048 -0.042 0.000 1.291 160 H CB -0.487 29.272 29.762 -0.005 0.000 1.369 160 H HN 0.041 nan 8.280 nan 0.000 0.492 161 T N 0.064 114.485 114.554 -0.222 0.000 2.684 161 T HA -0.242 4.109 4.350 0.000 0.000 0.267 161 T C 1.954 176.514 174.700 -0.232 0.000 1.036 161 T CA 1.674 63.614 62.100 -0.266 0.000 1.148 161 T CB -0.385 68.282 68.868 -0.335 0.000 0.863 161 T HN 0.350 nan 8.240 nan 0.000 0.436 162 Q N 1.368 121.033 119.800 -0.224 0.000 2.061 162 Q HA -0.029 4.312 4.340 0.000 0.000 0.204 162 Q C 2.326 178.260 176.000 -0.109 0.000 0.984 162 Q CA 1.966 57.676 55.803 -0.155 0.000 0.846 162 Q CB -0.766 27.887 28.738 -0.142 0.000 0.902 162 Q HN 0.510 nan 8.270 nan 0.000 0.421 163 A N -0.133 122.618 122.820 -0.114 0.000 1.940 163 A HA -0.046 4.274 4.320 0.000 0.000 0.219 163 A C 2.153 179.716 177.584 -0.034 0.000 1.176 163 A CA 1.926 53.916 52.037 -0.077 0.000 0.631 163 A CB -0.884 18.060 19.000 -0.094 0.000 0.814 163 A HN 0.527 nan 8.150 nan 0.000 0.446 164 A N -1.133 121.626 122.820 -0.102 0.000 2.147 164 A HA 0.379 4.699 4.320 0.000 0.000 0.211 164 A C 1.947 179.576 177.584 0.075 0.000 1.160 164 A CA 0.377 52.395 52.037 -0.032 0.000 0.781 164 A CB -0.324 18.544 19.000 -0.221 0.000 0.842 164 A HN 0.405 nan 8.150 nan 0.000 0.475 165 L N 0.258 121.482 121.223 0.002 0.000 2.012 165 L HA -0.129 4.211 4.340 0.000 0.000 0.210 165 L C -0.462 176.408 176.870 0.001 0.000 1.073 165 L CA 1.591 56.435 54.840 0.006 0.000 0.748 165 L CB -1.376 40.667 42.059 -0.026 0.000 0.891 165 L HN 0.238 nan 8.230 nan 0.000 0.431 166 P HA -0.219 nan 4.420 nan 0.000 0.218 166 P C 0.988 178.129 177.300 -0.265 0.000 1.146 166 P CA 1.710 64.688 63.100 -0.203 0.000 0.820 166 P CB -0.138 31.349 31.700 -0.353 0.000 0.778 167 Y N -1.391 118.894 120.300 -0.026 0.000 2.546 167 Y HA 0.090 4.640 4.550 0.001 0.000 0.287 167 Y C 2.398 178.316 175.900 0.030 0.000 1.158 167 Y CA 0.047 58.144 58.100 -0.006 0.000 1.307 167 Y CB -0.795 37.643 38.460 -0.035 0.000 1.036 167 Y HN -0.150 nan 8.280 nan 0.000 0.532 168 L N -0.013 121.291 121.223 0.136 0.000 2.187 168 L HA -0.282 4.059 4.340 0.000 0.000 0.213 168 L C 2.048 178.975 176.870 0.096 0.000 1.100 168 L CA 1.586 56.498 54.840 0.120 0.000 0.765 168 L CB -0.346 41.766 42.059 0.089 0.000 0.904 168 L HN 0.285 nan 8.230 nan 0.000 0.437 169 K N -0.404 120.032 120.400 0.059 0.000 2.009 169 K HA -0.175 4.145 4.320 0.000 0.000 0.210 169 K C 1.778 178.422 176.600 0.073 0.000 1.049 169 K CA 2.151 58.466 56.287 0.047 0.000 0.929 169 K CB -0.169 32.336 32.500 0.009 0.000 0.714 169 K HN 0.414 nan 8.250 nan 0.000 0.440 170 T N -2.834 111.779 114.554 0.098 0.000 3.054 170 T HA 0.215 4.565 4.350 0.000 0.000 0.255 170 T C 0.176 174.969 174.700 0.155 0.000 1.035 170 T CA -0.520 61.651 62.100 0.118 0.000 0.941 170 T CB 0.438 69.376 68.868 0.116 0.000 1.026 170 T HN -0.184 nan 8.240 nan 0.000 0.533 171 V N 1.368 121.391 119.914 0.182 0.000 2.483 171 V HA 0.517 4.638 4.120 0.000 0.000 0.297 171 V C -0.358 175.874 176.094 0.229 0.000 1.027 171 V CA -1.339 61.092 62.300 0.220 0.000 0.855 171 V CB 1.898 33.880 31.823 0.266 0.000 0.995 171 V HN 0.269 nan 8.190 nan 0.000 0.424 172 K N 4.497 125.027 120.400 0.217 0.000 2.098 172 K HA 0.657 4.977 4.320 0.000 0.000 0.261 172 K C -0.357 176.401 176.600 0.264 0.000 0.987 172 K CA -0.635 55.778 56.287 0.210 0.000 0.916 172 K CB 1.136 33.737 32.500 0.169 0.000 1.039 172 K HN 0.819 nan 8.250 nan 0.000 0.455 173 K N 2.226 122.753 120.400 0.213 0.000 2.508 173 K HA 0.455 4.775 4.320 0.000 0.000 0.260 173 K C -1.701 174.942 176.600 0.072 0.000 0.949 173 K CA -0.981 55.375 56.287 0.115 0.000 0.834 173 K CB 2.075 34.729 32.500 0.258 0.000 1.365 173 K HN 0.511 nan 8.250 nan 0.000 0.437 174 K N 2.154 122.543 120.400 -0.018 0.000 2.542 174 K HA 0.374 4.694 4.320 0.000 0.000 0.259 174 K C -2.125 174.436 176.600 -0.066 0.000 0.932 174 K CA -0.864 55.428 56.287 0.009 0.000 0.820 174 K CB 1.787 34.354 32.500 0.111 0.000 1.345 174 K HN 0.535 nan 8.250 nan 0.000 0.432 175 L N 3.949 125.076 121.223 -0.159 0.000 2.341 175 L HA 0.547 4.888 4.340 0.000 0.000 0.278 175 L C -1.895 174.835 176.870 -0.235 0.000 1.005 175 L CA -0.251 54.524 54.840 -0.108 0.000 0.818 175 L CB 1.073 43.085 42.059 -0.079 0.000 1.259 175 L HN 0.561 nan 8.230 nan 0.000 0.418 176 Y N 2.693 123.007 120.300 0.024 0.000 2.409 176 Y HA 0.465 5.015 4.550 -0.000 0.000 0.343 176 Y C -0.541 175.364 175.900 0.008 0.000 0.973 176 Y CA -0.543 57.605 58.100 0.081 0.000 1.064 176 Y CB 1.492 40.054 38.460 0.170 0.000 1.207 176 Y HN 0.554 nan 8.280 nan 0.000 0.452 177 H N 0.403 119.653 119.070 0.299 0.000 2.761 177 H HA 0.224 4.780 4.556 0.000 0.000 0.284 177 H C 0.609 175.993 175.328 0.093 0.000 1.105 177 H CA -0.018 56.128 56.048 0.165 0.000 1.352 177 H CB 1.506 31.345 29.762 0.127 0.000 1.423 177 H HN 0.671 nan 8.280 nan 0.000 0.464 178 S N 1.941 117.670 115.700 0.048 0.000 2.492 178 S HA 0.006 4.477 4.470 0.000 0.000 0.218 178 S C 0.537 175.146 174.600 0.015 0.000 1.016 178 S CA -0.153 58.086 58.200 0.064 0.000 0.916 178 S CB 0.262 63.483 63.200 0.034 0.000 0.791 178 S HN 0.670 nan 8.310 nan 0.000 0.513 179 T N 1.927 116.438 114.554 -0.072 0.000 2.891 179 T HA 0.342 4.693 4.350 0.000 0.000 0.296 179 T C 1.278 175.961 174.700 -0.028 0.000 1.025 179 T CA 1.091 63.143 62.100 -0.080 0.000 1.149 179 T CB 0.247 69.024 68.868 -0.151 0.000 1.007 179 T HN 0.664 nan 8.240 nan 0.000 0.528 180 G N 2.292 111.078 108.800 -0.023 0.000 2.225 180 G HA2 -0.240 3.720 3.960 0.000 0.000 0.254 180 G HA3 -0.240 3.720 3.960 0.000 0.000 0.254 180 G C 0.676 175.587 174.900 0.018 0.000 0.988 180 G CA 0.280 45.374 45.100 -0.010 0.000 0.625 180 G HN 0.669 nan 8.290 nan 0.000 0.527 181 L N 0.327 121.579 121.223 0.048 0.000 2.664 181 L HA 0.401 4.741 4.340 0.000 0.000 0.233 181 L C 0.917 177.858 176.870 0.119 0.000 1.113 181 L CA 0.683 55.576 54.840 0.088 0.000 0.896 181 L CB 0.092 42.235 42.059 0.140 0.000 1.163 181 L HN 0.505 nan 8.230 nan 0.000 0.497 182 D N -3.275 117.164 120.400 0.065 0.000 3.734 182 D HA 0.051 4.691 4.640 0.000 0.000 0.350 182 D C -0.556 175.752 176.300 0.014 0.000 1.511 182 D CA -0.545 53.478 54.000 0.038 0.000 0.956 182 D CB 0.042 40.856 40.800 0.024 0.000 1.470 182 D HN -0.295 nan 8.370 nan 0.000 0.598 183 D N -0.302 120.099 120.400 0.003 0.000 2.427 183 D HA 0.279 4.920 4.640 0.000 0.000 0.224 183 D C 0.102 176.408 176.300 0.009 0.000 1.157 183 D CA 0.190 54.193 54.000 0.004 0.000 0.828 183 D CB 0.807 41.607 40.800 0.001 0.000 0.974 183 D HN 0.374 nan 8.370 nan 0.000 0.498 184 V N -3.099 116.818 119.914 0.004 0.000 3.040 184 V HA 0.465 4.585 4.120 0.000 0.000 0.312 184 V C 0.357 176.438 176.094 -0.021 0.000 1.115 184 V CA -0.787 61.520 62.300 0.010 0.000 0.998 184 V CB 2.866 34.692 31.823 0.006 0.000 1.042 184 V HN -0.342 nan 8.190 nan 0.000 0.433 185 D N 0.527 120.906 120.400 -0.035 0.000 2.262 185 D HA 0.262 4.902 4.640 0.000 0.000 0.212 185 D C -0.180 175.741 176.300 -0.631 0.000 0.964 185 D CA 1.623 55.464 54.000 -0.265 0.000 0.875 185 D CB 0.290 41.008 40.800 -0.136 0.000 0.996 185 D HN 0.538 nan 8.370 nan 0.000 0.497 186 F N -0.244 119.748 119.950 0.069 0.000 2.599 186 F HA 0.477 5.004 4.527 -0.001 0.000 0.311 186 F C -0.286 175.508 175.800 -0.010 0.000 1.076 186 F CA -1.001 57.012 58.000 0.022 0.000 0.937 186 F CB 1.884 40.876 39.000 -0.014 0.000 1.282 186 F HN -0.389 nan 8.300 nan 0.000 0.460 187 I N 1.662 122.343 120.570 0.185 0.000 2.389 187 I HA 0.392 4.562 4.170 0.000 0.000 0.288 187 I C -0.361 175.801 176.117 0.076 0.000 0.999 187 I CA -0.641 60.667 61.300 0.014 0.000 1.129 187 I CB 2.031 39.931 38.000 -0.167 0.000 1.288 187 I HN 0.655 nan 8.210 nan 0.000 0.444 188 T N 2.819 117.360 114.554 -0.022 0.000 2.829 188 T HA 0.539 4.890 4.350 0.000 0.000 0.282 188 T C -0.954 173.618 174.700 -0.213 0.000 0.990 188 T CA -0.581 61.466 62.100 -0.088 0.000 1.028 188 T CB 1.531 70.435 68.868 0.060 0.000 0.951 188 T HN 0.447 nan 8.240 nan 0.000 0.460 189 Y N 2.628 122.581 120.300 -0.579 0.000 2.442 189 Y HA 0.676 5.226 4.550 0.000 0.000 0.344 189 Y C -2.205 173.261 175.900 -0.724 0.000 0.976 189 Y CA -1.957 55.894 58.100 -0.415 0.000 1.040 189 Y CB 1.610 40.103 38.460 0.054 0.000 1.228 189 Y HN 0.756 nan 8.280 nan 0.000 0.451 190 F N 2.893 122.442 119.950 -0.668 0.000 2.591 190 F HA 0.513 5.039 4.527 -0.000 0.000 0.309 190 F C -0.846 174.589 175.800 -0.610 0.000 1.098 190 F CA -0.938 56.790 58.000 -0.453 0.000 0.937 190 F CB 2.338 41.208 39.000 -0.218 0.000 1.250 190 F HN 0.394 nan 8.300 nan 0.000 0.447 191 E N 0.708 120.838 120.200 -0.117 0.000 2.222 191 E HA 0.678 5.028 4.350 0.000 0.000 0.267 191 E C -1.050 175.591 176.600 0.069 0.000 0.884 191 E CA -0.881 55.501 56.400 -0.030 0.000 0.764 191 E CB 2.698 32.436 29.700 0.063 0.000 1.169 191 E HN 0.515 nan 8.360 nan 0.000 0.413 192 T N 1.134 115.740 114.554 0.087 0.000 2.942 192 T HA 0.122 4.472 4.350 0.000 0.000 0.327 192 T C -0.252 174.575 174.700 0.213 0.000 1.360 192 T CA -0.528 61.654 62.100 0.137 0.000 1.055 192 T CB 1.322 70.265 68.868 0.125 0.000 1.261 192 T HN 0.380 nan 8.240 nan 0.000 0.485 193 E N 1.930 122.242 120.200 0.187 0.000 2.385 193 E HA 0.134 4.484 4.350 0.000 0.000 0.194 193 E C 0.364 177.134 176.600 0.283 0.000 1.013 193 E CA 0.422 56.944 56.400 0.203 0.000 0.866 193 E CB 0.384 30.150 29.700 0.109 0.000 0.832 193 E HN 0.379 nan 8.360 nan 0.000 0.500 194 R N 1.111 121.739 120.500 0.214 0.000 2.335 194 R HA 0.322 4.662 4.340 0.000 0.000 0.302 194 R C 1.286 177.657 176.300 0.119 0.000 1.147 194 R CA -0.154 56.043 56.100 0.161 0.000 1.111 194 R CB 0.670 31.051 30.300 0.135 0.000 1.122 194 R HN -0.017 nan 8.270 nan 0.000 0.557 195 L N 1.188 122.415 121.223 0.007 0.000 2.042 195 L HA -0.253 4.088 4.340 0.000 0.000 0.210 195 L C 2.200 179.111 176.870 0.068 0.000 1.076 195 L CA 1.575 56.375 54.840 -0.067 0.000 0.749 195 L CB -0.119 41.743 42.059 -0.327 0.000 0.893 195 L HN 0.595 nan 8.230 nan 0.000 0.432 196 E N 0.319 120.549 120.200 0.049 0.000 2.118 196 E HA -0.252 4.099 4.350 0.000 0.000 0.195 196 E C 1.655 178.349 176.600 0.156 0.000 0.992 196 E CA 1.624 58.072 56.400 0.081 0.000 0.804 196 E CB 0.079 29.810 29.700 0.052 0.000 0.741 196 E HN 0.391 nan 8.360 nan 0.000 0.458 197 D N -0.507 119.993 120.400 0.167 0.000 2.117 197 D HA -0.147 4.493 4.640 0.000 0.000 0.198 197 D C 1.558 177.932 176.300 0.124 0.000 0.982 197 D CA 0.744 54.881 54.000 0.228 0.000 0.828 197 D CB -0.429 40.531 40.800 0.267 0.000 0.967 197 D HN 0.233 nan 8.370 nan 0.000 0.464 198 F N 1.091 121.021 119.950 -0.033 0.000 2.126 198 F HA -0.213 4.315 4.527 0.001 0.000 0.299 198 F C 2.369 178.049 175.800 -0.201 0.000 1.096 198 F CA 1.653 59.554 58.000 -0.163 0.000 1.255 198 F CB -0.404 38.511 39.000 -0.143 0.000 0.997 198 F HN 0.044 nan 8.300 nan 0.000 0.479 199 H N 0.277 119.263 119.070 -0.141 0.000 2.290 199 H HA -0.168 4.389 4.556 0.001 0.000 0.298 199 H C 2.034 177.174 175.328 -0.312 0.000 1.087 199 H CA 2.463 58.385 56.048 -0.211 0.000 1.291 199 H CB -0.578 29.137 29.762 -0.077 0.000 1.369 199 H HN 0.166 nan 8.280 nan 0.000 0.492 200 N N 0.269 118.778 118.700 -0.318 0.000 2.309 200 N HA -0.116 4.624 4.740 0.000 0.000 0.182 200 N C 1.997 177.067 175.510 -0.733 0.000 1.018 200 N CA 0.999 53.829 53.050 -0.366 0.000 0.876 200 N CB -0.299 38.216 38.487 0.047 0.000 0.972 200 N HN 0.367 nan 8.380 nan 0.000 0.434 201 L N 0.990 121.529 121.223 -1.140 0.000 2.005 201 L HA -0.041 4.299 4.340 0.000 0.000 0.207 201 L C 1.986 178.355 176.870 -0.835 0.000 1.072 201 L CA 1.354 55.364 54.840 -1.383 0.000 0.744 201 L CB -0.726 40.625 42.059 -1.180 0.000 0.895 201 L HN -0.138 nan 8.230 nan 0.000 0.433 202 V N 0.163 119.575 119.914 -0.837 0.000 2.490 202 V HA -0.238 3.882 4.120 0.000 0.000 0.250 202 V C 2.796 178.566 176.094 -0.540 0.000 1.061 202 V CA 1.799 63.728 62.300 -0.619 0.000 1.064 202 V CB -0.921 30.550 31.823 -0.587 0.000 0.670 202 V HN 0.509 nan 8.190 nan 0.000 0.461 203 R N 1.407 121.555 120.500 -0.586 0.000 2.075 203 R HA -0.029 4.311 4.340 0.000 0.000 0.232 203 R C 2.182 178.240 176.300 -0.403 0.000 1.126 203 R CA 1.894 57.694 56.100 -0.500 0.000 0.963 203 R CB -1.099 28.895 30.300 -0.512 0.000 0.858 203 R HN 0.395 nan 8.270 nan 0.000 0.435 204 A N 0.663 123.264 122.820 -0.365 0.000 1.908 204 A HA -0.114 4.206 4.320 0.000 0.000 0.218 204 A C 2.276 179.709 177.584 -0.252 0.000 1.181 204 A CA 1.675 53.563 52.037 -0.249 0.000 0.627 204 A CB -0.668 18.231 19.000 -0.169 0.000 0.818 204 A HN 0.373 nan 8.150 nan 0.000 0.445 205 L N -1.087 119.956 121.223 -0.299 0.000 2.217 205 L HA -0.158 4.182 4.340 0.000 0.000 0.211 205 L C 2.562 179.220 176.870 -0.355 0.000 1.107 205 L CA 0.908 55.623 54.840 -0.208 0.000 0.783 205 L CB -0.464 41.531 42.059 -0.106 0.000 0.919 205 L HN 0.485 nan 8.230 nan 0.000 0.442 206 Q N -0.202 119.198 119.800 -0.666 0.000 2.437 206 Q HA -0.166 4.174 4.340 0.000 0.000 0.210 206 Q C 1.586 177.183 176.000 -0.673 0.000 0.972 206 Q CA 0.835 55.896 55.803 -1.236 0.000 0.903 206 Q CB 0.126 28.163 28.738 -1.168 0.000 0.967 206 Q HN 0.620 nan 8.270 nan 0.000 0.486 207 Q N -0.160 119.426 119.800 -0.357 0.000 2.319 207 Q HA 0.092 4.432 4.340 0.000 0.000 0.209 207 Q C 0.553 176.496 176.000 -0.095 0.000 0.884 207 Q CA -0.011 55.674 55.803 -0.197 0.000 0.938 207 Q CB 0.754 29.390 28.738 -0.170 0.000 1.098 207 Q HN 0.191 nan 8.270 nan 0.000 0.517 208 V N -1.079 118.797 119.914 -0.063 0.000 2.732 208 V HA 0.148 4.268 4.120 0.000 0.000 0.297 208 V C 1.141 177.275 176.094 0.067 0.000 1.060 208 V CA -0.589 61.717 62.300 0.010 0.000 1.038 208 V CB 1.227 33.074 31.823 0.040 0.000 1.003 208 V HN 0.039 nan 8.190 nan 0.000 0.481 209 K N 1.058 121.504 120.400 0.076 0.000 2.103 209 K HA -0.188 4.132 4.320 0.000 0.000 0.207 209 K C 2.006 178.716 176.600 0.185 0.000 1.048 209 K CA 1.785 58.141 56.287 0.114 0.000 0.930 209 K CB -0.151 32.413 32.500 0.106 0.000 0.716 209 K HN 0.926 nan 8.250 nan 0.000 0.444 210 E N 0.986 121.291 120.200 0.176 0.000 2.171 210 E HA -0.234 4.116 4.350 0.000 0.000 0.197 210 E C 1.769 178.413 176.600 0.073 0.000 0.997 210 E CA 1.120 57.615 56.400 0.158 0.000 0.810 210 E CB -0.160 29.565 29.700 0.041 0.000 0.738 210 E HN 0.304 nan 8.360 nan 0.000 0.467 211 F N 2.567 122.473 119.950 -0.073 0.000 2.171 211 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 211 F C 2.434 178.146 175.800 -0.147 0.000 1.090 211 F CA 2.061 59.963 58.000 -0.163 0.000 1.293 211 F CB -0.226 38.649 39.000 -0.208 0.000 1.013 211 F HN 0.013 nan 8.300 nan 0.000 0.486 212 R N -0.794 119.654 120.500 -0.086 0.000 2.341 212 R HA -0.127 4.213 4.340 0.000 0.000 0.213 212 R C 1.052 177.138 176.300 -0.355 0.000 1.082 212 R CA 1.609 57.565 56.100 -0.240 0.000 1.017 212 R CB -1.185 29.036 30.300 -0.131 0.000 0.860 212 R HN 0.424 nan 8.270 nan 0.000 0.473 213 H N 0.342 119.273 119.070 -0.231 0.000 2.526 213 H HA 0.185 4.743 4.556 0.003 0.000 0.274 213 H C -0.268 174.870 175.328 -0.316 0.000 0.999 213 H CA -0.182 55.745 56.048 -0.201 0.000 1.157 213 H CB 0.305 30.013 29.762 -0.091 0.000 1.407 213 H HN 0.177 nan 8.280 nan 0.000 0.568 214 N N 1.809 120.309 118.700 -0.333 0.000 2.555 214 N HA -0.002 4.738 4.740 0.000 0.000 0.244 214 N C 1.489 176.879 175.510 -0.200 0.000 1.114 214 N CA 0.039 52.924 53.050 -0.275 0.000 0.963 214 N CB 0.869 39.164 38.487 -0.319 0.000 1.276 214 N HN 0.346 nan 8.380 nan 0.000 0.510 215 R N 1.799 122.240 120.500 -0.097 0.000 2.120 215 R HA -0.001 4.339 4.340 0.000 0.000 0.234 215 R C 0.100 176.382 176.300 -0.029 0.000 1.123 215 R CA 1.131 57.198 56.100 -0.055 0.000 0.975 215 R CB 0.356 30.657 30.300 0.002 0.000 0.866 215 R HN 0.336 nan 8.270 nan 0.000 0.446 216 R N -0.180 120.326 120.500 0.011 0.000 2.502 216 R HA 0.184 4.524 4.340 0.000 0.000 0.300 216 R C -2.015 174.367 176.300 0.136 0.000 0.984 216 R CA -0.487 55.642 56.100 0.049 0.000 0.882 216 R CB 1.151 31.472 30.300 0.035 0.000 1.180 216 R HN 0.023 nan 8.270 nan 0.000 0.444 217 F N 4.837 124.802 119.950 0.025 0.000 2.552 217 F HA 0.479 5.007 4.527 0.002 0.000 0.369 217 F C 0.315 176.214 175.800 0.164 0.000 1.112 217 F CA 0.639 58.675 58.000 0.060 0.000 1.129 217 F CB 1.121 40.126 39.000 0.008 0.000 1.360 217 F HN 0.823 nan 8.300 nan 0.000 0.473 218 G N 3.061 111.790 108.800 -0.118 0.000 2.501 218 G HA2 -0.109 3.851 3.960 0.000 0.000 0.213 218 G HA3 -0.109 3.851 3.960 0.000 0.000 0.213 218 G C -0.434 174.501 174.900 0.058 0.000 1.158 218 G CA -0.337 44.703 45.100 -0.101 0.000 1.079 218 G HN 0.944 nan 8.290 nan 0.000 0.586 219 H N 0.383 119.437 119.070 -0.028 0.000 2.702 219 H HA -0.111 4.445 4.556 0.002 0.000 0.328 219 H C -2.226 173.079 175.328 -0.038 0.000 1.111 219 H CA 1.358 57.397 56.048 -0.016 0.000 1.109 219 H CB -1.688 28.073 29.762 -0.001 0.000 1.606 219 H HN 0.635 nan 8.280 nan 0.000 0.399 220 P HA 0.246 nan 4.420 nan 0.000 0.287 220 P C -0.087 177.149 177.300 -0.106 0.000 1.279 220 P CA -0.561 62.491 63.100 -0.080 0.000 0.867 220 P CB 1.320 32.990 31.700 -0.049 0.000 1.127 221 T N 2.026 116.507 114.554 -0.121 0.000 2.723 221 T HA 0.349 4.700 4.350 0.000 0.000 0.297 221 T C 0.222 174.885 174.700 -0.060 0.000 0.925 221 T CA -0.175 61.871 62.100 -0.089 0.000 1.030 221 T CB -0.422 68.411 68.868 -0.058 0.000 0.905 221 T HN 0.168 nan 8.240 nan 0.000 0.502 222 L N 4.662 125.847 121.223 -0.064 0.000 2.276 222 L HA 0.570 4.910 4.340 0.000 0.000 0.286 222 L C -0.387 176.457 176.870 -0.043 0.000 1.061 222 L CA -0.880 53.932 54.840 -0.046 0.000 0.807 222 L CB 1.029 43.053 42.059 -0.057 0.000 1.177 222 L HN 0.396 nan 8.230 nan 0.000 0.429 223 L N 3.418 124.630 121.223 -0.017 0.000 2.362 223 L HA 0.969 5.309 4.340 0.000 0.000 0.275 223 L C -0.231 176.670 176.870 0.052 0.000 0.998 223 L CA 0.230 55.063 54.840 -0.012 0.000 0.820 223 L CB 1.786 43.830 42.059 -0.025 0.000 1.270 223 L HN 0.565 nan 8.230 nan 0.000 0.415 224 G N 1.455 110.316 108.800 0.102 0.000 2.606 224 G HA2 0.590 4.551 3.960 0.000 0.000 0.300 224 G HA3 0.590 4.551 3.960 0.000 0.000 0.300 224 G C -1.476 173.574 174.900 0.250 0.000 1.360 224 G CA -0.067 45.141 45.100 0.181 0.000 0.783 224 G HN 0.688 nan 8.290 nan 0.000 0.484 225 T N -1.657 113.033 114.554 0.227 0.000 2.807 225 T HA 0.623 4.974 4.350 0.000 0.000 0.279 225 T C 0.140 174.948 174.700 0.180 0.000 0.993 225 T CA -0.505 61.685 62.100 0.150 0.000 0.970 225 T CB 1.702 70.583 68.868 0.021 0.000 0.950 225 T HN 0.635 nan 8.240 nan 0.000 0.441 226 M N 3.145 122.841 119.600 0.160 0.000 2.238 226 M HA 0.432 4.912 4.480 0.000 0.000 0.347 226 M C -0.109 176.156 176.300 -0.059 0.000 1.173 226 M CA 0.451 55.755 55.300 0.007 0.000 1.147 226 M CB 0.463 33.089 32.600 0.042 0.000 1.547 226 M HN 0.947 nan 8.290 nan 0.000 0.455 227 S N 5.496 121.120 115.700 -0.126 0.000 2.558 227 S HA 0.645 5.115 4.470 0.000 0.000 0.277 227 S C -2.970 171.587 174.600 -0.072 0.000 1.143 227 S CA -1.156 57.008 58.200 -0.061 0.000 0.865 227 S CB 1.634 64.831 63.200 -0.006 0.000 1.102 227 S HN 0.513 nan 8.310 nan 0.000 0.454 228 P HA 0.222 nan 4.420 nan 0.000 0.271 228 P C 0.963 178.270 177.300 0.011 0.000 1.218 228 P CA -0.583 62.502 63.100 -0.026 0.000 0.780 228 P CB 0.430 32.123 31.700 -0.012 0.000 0.901 229 L N 2.889 124.125 121.223 0.021 0.000 2.043 229 L HA -0.229 4.111 4.340 0.000 0.000 0.212 229 L C 1.608 178.530 176.870 0.086 0.000 1.075 229 L CA 2.371 57.256 54.840 0.074 0.000 0.752 229 L CB -1.437 40.666 42.059 0.072 0.000 0.891 229 L HN 0.431 nan 8.230 nan 0.000 0.432 230 D N -1.520 118.918 120.400 0.064 0.000 2.144 230 D HA -0.229 4.411 4.640 0.000 0.000 0.199 230 D C 1.794 178.143 176.300 0.081 0.000 0.984 230 D CA 1.497 55.541 54.000 0.073 0.000 0.834 230 D CB -0.616 40.217 40.800 0.056 0.000 0.955 230 D HN 0.511 nan 8.370 nan 0.000 0.465 231 E N 0.058 120.296 120.200 0.064 0.000 2.085 231 E HA -0.123 4.228 4.350 0.000 0.000 0.194 231 E C 2.363 179.019 176.600 0.094 0.000 0.994 231 E CA 0.888 57.327 56.400 0.064 0.000 0.801 231 E CB -0.149 29.576 29.700 0.041 0.000 0.743 231 E HN 0.411 nan 8.360 nan 0.000 0.453 232 I N 0.938 121.577 120.570 0.115 0.000 2.163 232 I HA -0.285 3.885 4.170 0.000 0.000 0.240 232 I C 2.395 178.676 176.117 0.272 0.000 1.081 232 I CA 1.032 62.435 61.300 0.172 0.000 1.353 232 I CB -0.213 37.892 38.000 0.174 0.000 1.054 232 I HN 0.084 nan 8.210 nan 0.000 0.407 233 L N 0.351 121.714 121.223 0.233 0.000 2.141 233 L HA -0.183 4.158 4.340 0.000 0.000 0.209 233 L C 2.661 179.706 176.870 0.292 0.000 1.094 233 L CA 1.142 56.145 54.840 0.271 0.000 0.763 233 L CB -0.717 41.437 42.059 0.159 0.000 0.908 233 L HN 0.385 nan 8.230 nan 0.000 0.437 234 E N 1.302 121.620 120.200 0.197 0.000 2.085 234 E HA -0.267 4.083 4.350 0.000 0.000 0.194 234 E C 1.936 178.630 176.600 0.158 0.000 0.994 234 E CA 1.349 57.843 56.400 0.158 0.000 0.801 234 E CB 0.059 29.822 29.700 0.104 0.000 0.743 234 E HN 0.458 nan 8.360 nan 0.000 0.453 235 K N -0.415 120.056 120.400 0.117 0.000 2.089 235 K HA -0.182 4.138 4.320 0.000 0.000 0.210 235 K C 2.040 178.659 176.600 0.032 0.000 1.048 235 K CA 1.845 58.128 56.287 -0.007 0.000 0.926 235 K CB -0.358 32.036 32.500 -0.178 0.000 0.714 235 K HN 0.215 nan 8.250 nan 0.000 0.448 236 F N 0.225 120.319 119.950 0.240 0.000 2.615 236 F HA 0.046 4.573 4.527 0.000 0.000 0.297 236 F C 2.051 178.055 175.800 0.340 0.000 1.124 236 F CA 0.441 58.624 58.000 0.305 0.000 1.451 236 F CB -0.024 39.005 39.000 0.049 0.000 1.103 236 F HN -0.032 nan 8.300 nan 0.000 0.569 237 A N -0.758 122.301 122.820 0.399 0.000 2.307 237 A HA 0.122 4.442 4.320 0.000 0.000 0.218 237 A C 1.118 178.812 177.584 0.185 0.000 1.228 237 A CA -0.093 52.099 52.037 0.260 0.000 0.857 237 A CB -0.332 18.790 19.000 0.203 0.000 0.897 237 A HN 0.119 nan 8.150 nan 0.000 0.495 238 Q N 0.000 119.940 119.800 0.233 0.000 2.315 238 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 238 Q CA 0.000 55.900 55.803 0.162 0.000 1.022 238 Q CB 0.000 28.819 28.738 0.135 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481