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 3b8d_1_D DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVQPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN HAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.326 177.300 0.043 0.000 1.155 1 P CA 0.000 63.129 63.100 0.049 0.000 0.800 1 P CB 0.000 31.713 31.700 0.021 0.000 0.726 2 H N -1.003 118.022 119.070 -0.075 0.000 3.155 2 H HA 0.368 4.928 4.556 0.007 0.000 0.328 2 H C -1.162 173.998 175.328 -0.280 0.000 1.059 2 H CA -0.452 55.499 56.048 -0.162 0.000 1.378 2 H CB 2.293 31.956 29.762 -0.164 0.000 1.998 2 H HN 0.364 nan 8.280 nan 0.000 0.480 3 S N 1.765 117.320 115.700 -0.241 0.000 2.562 3 S HA 0.144 4.618 4.470 0.007 0.000 0.281 3 S C -0.451 173.893 174.600 -0.426 0.000 1.333 3 S CA 0.029 58.073 58.200 -0.260 0.000 1.052 3 S CB 0.093 63.190 63.200 -0.171 0.000 0.884 3 S HN 0.513 nan 8.310 nan 0.000 0.506 4 H N 3.454 122.462 119.070 -0.103 0.000 2.699 4 H HA 0.272 4.832 4.556 0.007 0.000 0.256 4 H C -2.465 172.796 175.328 -0.111 0.000 1.376 4 H CA -1.638 54.358 56.048 -0.086 0.000 1.549 4 H CB 0.327 30.041 29.762 -0.080 0.000 1.686 4 H HN 0.488 nan 8.280 nan 0.000 0.550 5 P HA -0.073 nan 4.420 nan 0.000 0.248 5 P C 0.845 178.136 177.300 -0.016 0.000 1.127 5 P CA 0.377 63.465 63.100 -0.019 0.000 0.801 5 P CB 0.431 32.124 31.700 -0.013 0.000 0.732 6 A N 3.999 126.802 122.820 -0.029 0.000 1.968 6 A HA 0.068 4.392 4.320 0.007 0.000 0.217 6 A C 0.765 178.335 177.584 -0.023 0.000 1.169 6 A CA 1.113 53.147 52.037 -0.006 0.000 0.638 6 A CB -0.111 18.909 19.000 0.032 0.000 0.812 6 A HN 0.497 nan 8.150 nan 0.000 0.446 7 L N -1.485 119.704 121.223 -0.057 0.000 2.409 7 L HA 0.403 4.747 4.340 0.007 0.000 0.255 7 L C 0.102 176.913 176.870 -0.099 0.000 1.027 7 L CA -0.770 54.017 54.840 -0.088 0.000 0.834 7 L CB 2.458 44.426 42.059 -0.151 0.000 1.426 7 L HN 0.228 nan 8.230 nan 0.000 0.411 8 T N -3.173 111.326 114.554 -0.091 0.000 2.912 8 T HA 0.388 4.742 4.350 0.007 0.000 0.280 8 T C -2.198 172.439 174.700 -0.105 0.000 0.989 8 T CA -1.793 60.260 62.100 -0.078 0.000 0.995 8 T CB 1.688 70.526 68.868 -0.050 0.000 1.077 8 T HN 0.273 nan 8.240 nan 0.000 0.531 9 P HA -0.064 nan 4.420 nan 0.000 0.215 9 P C 1.264 178.523 177.300 -0.068 0.000 1.153 9 P CA 1.030 64.085 63.100 -0.076 0.000 0.853 9 P CB 0.074 31.748 31.700 -0.044 0.000 0.788 10 E N -0.445 119.725 120.200 -0.050 0.000 2.031 10 E HA -0.204 4.150 4.350 0.007 0.000 0.193 10 E C 2.177 178.754 176.600 -0.038 0.000 0.994 10 E CA 1.327 57.708 56.400 -0.033 0.000 0.800 10 E CB -0.888 28.798 29.700 -0.022 0.000 0.752 10 E HN 0.340 nan 8.360 nan 0.000 0.447 11 Q N 0.344 120.110 119.800 -0.056 0.000 2.096 11 Q HA -0.177 4.167 4.340 0.007 0.000 0.204 11 Q C 2.054 178.006 176.000 -0.081 0.000 0.982 11 Q CA 1.469 57.238 55.803 -0.056 0.000 0.850 11 Q CB -0.126 28.573 28.738 -0.066 0.000 0.901 11 Q HN 0.178 nan 8.270 nan 0.000 0.422 12 K N 0.652 120.940 120.400 -0.187 0.000 2.097 12 K HA -0.158 4.166 4.320 0.007 0.000 0.205 12 K C 2.061 178.667 176.600 0.009 0.000 1.050 12 K CA 1.041 57.129 56.287 -0.332 0.000 0.938 12 K CB -0.089 32.005 32.500 -0.677 0.000 0.718 12 K HN 0.062 nan 8.250 nan 0.000 0.442 13 K N 1.772 122.179 120.400 0.011 0.000 2.026 13 K HA -0.244 4.080 4.320 0.007 0.000 0.208 13 K C 2.143 178.795 176.600 0.087 0.000 1.048 13 K CA 1.800 58.126 56.287 0.064 0.000 0.929 13 K CB 0.002 32.517 32.500 0.026 0.000 0.713 13 K HN 0.144 nan 8.250 nan 0.000 0.439 14 E N 0.644 120.880 120.200 0.060 0.000 2.058 14 E HA -0.227 4.127 4.350 0.007 0.000 0.194 14 E C 2.066 178.728 176.600 0.103 0.000 0.997 14 E CA 1.504 57.944 56.400 0.067 0.000 0.801 14 E CB -0.146 29.582 29.700 0.046 0.000 0.746 14 E HN 0.365 nan 8.360 nan 0.000 0.450 15 L N 0.382 121.687 121.223 0.137 0.000 2.017 15 L HA -0.164 4.180 4.340 0.007 0.000 0.208 15 L C 2.862 179.849 176.870 0.194 0.000 1.073 15 L CA 1.293 56.239 54.840 0.177 0.000 0.745 15 L CB -0.610 41.602 42.059 0.255 0.000 0.894 15 L HN 0.161 nan 8.230 nan 0.000 0.432 16 S N -0.328 115.540 115.700 0.279 0.000 2.356 16 S HA -0.200 4.274 4.470 0.007 0.000 0.223 16 S C 1.634 176.421 174.600 0.311 0.000 1.032 16 S CA 1.645 60.024 58.200 0.299 0.000 1.005 16 S CB -0.226 63.167 63.200 0.323 0.000 0.867 16 S HN 0.393 nan 8.310 nan 0.000 0.449 17 D N 1.293 121.799 120.400 0.177 0.000 2.092 17 D HA -0.069 4.575 4.640 0.007 0.000 0.193 17 D C 1.899 178.264 176.300 0.109 0.000 0.994 17 D CA 1.279 55.349 54.000 0.116 0.000 0.828 17 D CB -0.510 40.329 40.800 0.065 0.000 0.963 17 D HN 0.433 nan 8.370 nan 0.000 0.450 18 I N 1.091 121.713 120.570 0.087 0.000 2.118 18 I HA -0.331 3.843 4.170 0.007 0.000 0.241 18 I C 2.478 178.599 176.117 0.007 0.000 1.070 18 I CA 1.346 62.679 61.300 0.056 0.000 1.327 18 I CB -0.340 37.705 38.000 0.074 0.000 1.034 18 I HN -0.048 nan 8.210 nan 0.000 0.405 19 A N 0.157 122.977 122.820 0.000 0.000 1.892 19 A HA -0.306 4.018 4.320 0.007 0.000 0.218 19 A C 2.088 179.578 177.584 -0.157 0.000 1.188 19 A CA 2.239 54.209 52.037 -0.111 0.000 0.631 19 A CB -1.229 17.693 19.000 -0.129 0.000 0.822 19 A HN 0.483 nan 8.150 nan 0.000 0.447 20 H N -1.372 117.662 119.070 -0.060 0.000 2.353 20 H HA -0.053 4.507 4.556 0.006 0.000 0.300 20 H C 2.270 177.558 175.328 -0.067 0.000 1.090 20 H CA 1.690 57.705 56.048 -0.056 0.000 1.327 20 H CB -0.062 29.681 29.762 -0.031 0.000 1.383 20 H HN 0.466 nan 8.280 nan 0.000 0.508 21 R N 0.670 121.203 120.500 0.055 0.000 2.091 21 R HA -0.140 4.204 4.340 0.007 0.000 0.238 21 R C 1.994 178.254 176.300 -0.067 0.000 1.136 21 R CA 1.637 57.737 56.100 -0.000 0.000 0.959 21 R CB -0.306 29.997 30.300 0.005 0.000 0.856 21 R HN 0.323 nan 8.270 nan 0.000 0.437 22 I N 0.728 121.218 120.570 -0.133 0.000 2.163 22 I HA -0.232 3.942 4.170 0.007 0.000 0.243 22 I C 1.649 177.629 176.117 -0.227 0.000 1.085 22 I CA 1.383 62.541 61.300 -0.236 0.000 1.347 22 I CB -0.113 37.643 38.000 -0.407 0.000 1.044 22 I HN 0.140 nan 8.210 nan 0.000 0.408 23 V N -1.205 118.593 119.914 -0.193 0.000 3.110 23 V HA 0.561 4.685 4.120 0.007 0.000 0.368 23 V C 0.743 176.781 176.094 -0.092 0.000 1.332 23 V CA -0.784 61.414 62.300 -0.170 0.000 1.287 23 V CB -1.116 30.602 31.823 -0.175 0.000 1.277 23 V HN 0.186 nan 8.190 nan 0.000 0.502 24 A N 2.298 125.078 122.820 -0.067 0.000 2.448 24 A HA 0.518 4.842 4.320 0.007 0.000 0.239 24 A C -1.715 175.854 177.584 -0.024 0.000 1.080 24 A CA -0.959 51.064 52.037 -0.024 0.000 0.779 24 A CB -0.499 18.491 19.000 -0.017 0.000 1.026 24 A HN 0.543 nan 8.150 nan 0.000 0.499 25 P HA 0.057 nan 4.420 nan 0.000 0.261 25 P C 0.874 178.176 177.300 0.004 0.000 1.173 25 P CA 1.720 64.823 63.100 0.006 0.000 0.760 25 P CB 0.309 32.016 31.700 0.012 0.000 0.783 26 G N 2.357 111.167 108.800 0.018 0.000 2.179 26 G HA2 -0.241 3.723 3.960 0.007 0.000 0.260 26 G HA3 -0.241 3.723 3.960 0.007 0.000 0.260 26 G C 0.028 174.941 174.900 0.021 0.000 0.977 26 G CA 0.070 45.188 45.100 0.030 0.000 0.641 26 G HN 0.593 nan 8.290 nan 0.000 0.533 27 K N 0.203 120.579 120.400 -0.040 0.000 2.164 27 K HA 0.651 4.975 4.320 0.007 0.000 0.258 27 K C 0.542 176.931 176.600 -0.352 0.000 0.951 27 K CA -0.137 56.070 56.287 -0.133 0.000 0.844 27 K CB 2.023 34.446 32.500 -0.129 0.000 1.099 27 K HN 0.315 nan 8.250 nan 0.000 0.435 28 G N 1.490 109.866 108.800 -0.707 0.000 3.176 28 G HA2 0.688 4.652 3.960 0.007 0.000 0.272 28 G HA3 0.688 4.652 3.960 0.007 0.000 0.272 28 G C -1.093 173.219 174.900 -0.981 0.000 1.349 28 G CA -0.802 43.361 45.100 -1.561 0.000 0.953 28 G HN 0.464 nan 8.290 nan 0.000 0.559 29 I N 0.227 120.254 120.570 -0.905 0.000 2.509 29 I HA 0.365 4.539 4.170 0.007 0.000 0.293 29 I C -1.124 174.968 176.117 -0.042 0.000 1.020 29 I CA -0.798 60.315 61.300 -0.311 0.000 1.088 29 I CB 2.169 40.054 38.000 -0.190 0.000 1.267 29 I HN 0.279 nan 8.210 nan 0.000 0.430 30 L N 6.084 127.352 121.223 0.075 0.000 2.264 30 L HA 0.652 4.996 4.340 0.007 0.000 0.289 30 L C 0.113 177.058 176.870 0.125 0.000 1.044 30 L CA -0.046 54.894 54.840 0.167 0.000 0.807 30 L CB 1.146 43.308 42.059 0.172 0.000 1.192 30 L HN 0.709 nan 8.230 nan 0.000 0.425 31 A N 4.956 127.862 122.820 0.143 0.000 2.774 31 A HA 0.674 4.998 4.320 0.007 0.000 0.326 31 A C 0.678 178.303 177.584 0.067 0.000 1.478 31 A CA 0.108 52.211 52.037 0.110 0.000 1.099 31 A CB -0.126 18.955 19.000 0.135 0.000 1.148 31 A HN 1.035 nan 8.150 nan 0.000 0.519 32 A N 2.142 124.974 122.820 0.020 0.000 2.507 32 A HA 0.211 4.535 4.320 0.007 0.000 0.270 32 A C 0.718 178.307 177.584 0.008 0.000 1.318 32 A CA 0.293 52.316 52.037 -0.022 0.000 0.924 32 A CB -0.194 18.738 19.000 -0.113 0.000 1.061 32 A HN 0.744 nan 8.150 nan 0.000 0.516 33 D N 0.142 120.560 120.400 0.030 0.000 2.676 33 D HA 0.051 4.695 4.640 0.007 0.000 0.239 33 D C -0.809 175.483 176.300 -0.013 0.000 1.213 33 D CA -0.108 53.926 54.000 0.056 0.000 0.835 33 D CB 0.030 40.863 40.800 0.054 0.000 1.009 33 D HN 0.281 nan 8.370 nan 0.000 0.479 34 E N 0.687 120.869 120.200 -0.031 0.000 2.324 34 E HA 0.165 4.519 4.350 0.007 0.000 0.271 34 E C -0.001 176.428 176.600 -0.284 0.000 1.028 34 E CA -0.104 56.234 56.400 -0.104 0.000 0.890 34 E CB 1.049 30.735 29.700 -0.025 0.000 1.004 34 E HN 0.005 nan 8.360 nan 0.000 0.431 35 S N 1.750 117.164 115.700 -0.477 0.000 2.596 35 S HA 0.001 4.475 4.470 0.007 0.000 0.260 35 S C 1.325 175.684 174.600 -0.401 0.000 1.336 35 S CA -0.299 57.390 58.200 -0.851 0.000 0.993 35 S CB 0.677 63.463 63.200 -0.690 0.000 0.923 35 S HN 0.662 nan 8.310 nan 0.000 0.567 36 T N 2.205 116.573 114.554 -0.310 0.000 2.649 36 T HA -0.182 4.172 4.350 0.007 0.000 0.268 36 T C 1.996 176.660 174.700 -0.061 0.000 1.036 36 T CA 1.740 63.795 62.100 -0.074 0.000 1.157 36 T CB -0.874 68.003 68.868 0.016 0.000 0.861 36 T HN 0.809 nan 8.240 nan 0.000 0.445 37 G N 0.581 109.329 108.800 -0.087 0.000 2.408 37 G HA2 -0.135 3.829 3.960 0.007 0.000 0.217 37 G HA3 -0.135 3.829 3.960 0.007 0.000 0.217 37 G C 1.845 176.712 174.900 -0.055 0.000 1.150 37 G CA 0.950 46.015 45.100 -0.058 0.000 0.776 37 G HN 0.537 nan 8.290 nan 0.000 0.542 38 S N 0.191 115.841 115.700 -0.083 0.000 2.395 38 S HA -0.004 4.470 4.470 0.007 0.000 0.225 38 S C 2.108 176.689 174.600 -0.030 0.000 1.027 38 S CA 0.423 58.588 58.200 -0.059 0.000 0.965 38 S CB -0.045 63.108 63.200 -0.079 0.000 0.812 38 S HN 0.248 nan 8.310 nan 0.000 0.482 39 I N 2.342 122.894 120.570 -0.031 0.000 2.394 39 I HA -0.038 4.136 4.170 0.007 0.000 0.251 39 I C 2.262 178.388 176.117 0.015 0.000 1.136 39 I CA 0.564 61.873 61.300 0.015 0.000 1.425 39 I CB -0.705 37.322 38.000 0.044 0.000 1.079 39 I HN 0.200 nan 8.210 nan 0.000 0.425 40 A N 0.403 123.227 122.820 0.006 0.000 1.883 40 A HA -0.292 4.032 4.320 0.007 0.000 0.217 40 A C 2.311 179.896 177.584 0.001 0.000 1.186 40 A CA 2.147 54.190 52.037 0.009 0.000 0.624 40 A CB -0.675 18.328 19.000 0.004 0.000 0.822 40 A HN 0.447 nan 8.150 nan 0.000 0.444 41 K N -0.534 119.864 120.400 -0.004 0.000 2.034 41 K HA -0.232 4.092 4.320 0.007 0.000 0.214 41 K C 2.310 178.908 176.600 -0.004 0.000 1.051 41 K CA 2.011 58.295 56.287 -0.004 0.000 0.931 41 K CB -0.278 32.220 32.500 -0.004 0.000 0.715 41 K HN 0.449 nan 8.250 nan 0.000 0.446 42 R N 0.412 120.910 120.500 -0.003 0.000 2.082 42 R HA -0.129 4.215 4.340 0.007 0.000 0.234 42 R C 2.300 178.581 176.300 -0.031 0.000 1.136 42 R CA 1.403 57.496 56.100 -0.012 0.000 0.935 42 R CB -0.552 29.741 30.300 -0.011 0.000 0.842 42 R HN 0.036 nan 8.270 nan 0.000 0.430 43 L N 1.194 122.397 121.223 -0.033 0.000 2.127 43 L HA -0.188 4.156 4.340 0.007 0.000 0.211 43 L C 2.548 179.401 176.870 -0.028 0.000 1.089 43 L CA 1.641 56.468 54.840 -0.021 0.000 0.757 43 L CB -0.754 41.319 42.059 0.023 0.000 0.899 43 L HN 0.267 nan 8.230 nan 0.000 0.434 44 Q N -0.952 118.837 119.800 -0.018 0.000 2.046 44 Q HA -0.162 4.182 4.340 0.007 0.000 0.200 44 Q C 2.205 178.190 176.000 -0.025 0.000 0.975 44 Q CA 1.771 57.562 55.803 -0.019 0.000 0.836 44 Q CB 0.093 28.825 28.738 -0.011 0.000 0.896 44 Q HN 0.473 nan 8.270 nan 0.000 0.428 45 S N 0.340 116.028 115.700 -0.020 0.000 2.423 45 S HA -0.098 4.376 4.470 0.007 0.000 0.231 45 S C 1.637 176.222 174.600 -0.025 0.000 1.014 45 S CA 0.749 58.939 58.200 -0.017 0.000 0.965 45 S CB -0.045 63.151 63.200 -0.007 0.000 0.785 45 S HN 0.344 nan 8.310 nan 0.000 0.495 46 I N 0.644 121.193 120.570 -0.036 0.000 2.585 46 I HA 0.252 4.426 4.170 0.007 0.000 0.254 46 I C 1.113 177.179 176.117 -0.084 0.000 1.129 46 I CA 0.855 62.124 61.300 -0.052 0.000 1.455 46 I CB -0.038 37.931 38.000 -0.052 0.000 1.111 46 I HN 0.332 nan 8.210 nan 0.000 0.433 47 G N 1.170 109.917 108.800 -0.090 0.000 2.932 47 G HA2 0.006 3.970 3.960 0.007 0.000 0.180 47 G HA3 0.006 3.970 3.960 0.007 0.000 0.180 47 G C 0.069 174.885 174.900 -0.140 0.000 1.072 47 G CA 0.019 45.059 45.100 -0.099 0.000 0.997 47 G HN 0.653 nan 8.290 nan 0.000 0.541 48 T N -2.662 111.819 114.554 -0.122 0.000 2.923 48 T HA 0.705 5.059 4.350 0.007 0.000 0.311 48 T C -0.557 174.116 174.700 -0.044 0.000 1.183 48 T CA -0.574 61.450 62.100 -0.128 0.000 1.020 48 T CB 2.783 71.530 68.868 -0.202 0.000 1.165 48 T HN 0.417 nan 8.240 nan 0.000 0.482 49 E N 1.303 121.493 120.200 -0.017 0.000 2.343 49 E HA 0.301 4.655 4.350 0.007 0.000 0.269 49 E C 0.349 176.973 176.600 0.041 0.000 1.047 49 E CA -0.485 55.920 56.400 0.008 0.000 0.874 49 E CB 0.811 30.515 29.700 0.006 0.000 1.033 49 E HN 0.661 nan 8.360 nan 0.000 0.409 50 N N 2.267 120.991 118.700 0.040 0.000 3.058 50 N HA -0.014 4.730 4.740 0.007 0.000 0.317 50 N C -1.149 174.405 175.510 0.073 0.000 1.266 50 N CA 0.195 53.280 53.050 0.058 0.000 1.145 50 N CB -0.413 38.099 38.487 0.042 0.000 1.426 50 N HN 0.290 nan 8.380 nan 0.000 0.561 51 T N -0.107 114.501 114.554 0.090 0.000 2.897 51 T HA 0.077 4.431 4.350 0.007 0.000 0.294 51 T C 1.326 176.099 174.700 0.122 0.000 1.004 51 T CA -0.508 61.648 62.100 0.095 0.000 1.106 51 T CB 1.302 70.226 68.868 0.093 0.000 0.949 51 T HN 0.320 nan 8.240 nan 0.000 0.520 52 E N 1.330 121.595 120.200 0.109 0.000 2.070 52 E HA -0.206 4.148 4.350 0.007 0.000 0.197 52 E C 2.003 178.690 176.600 0.145 0.000 1.004 52 E CA 1.055 57.528 56.400 0.122 0.000 0.805 52 E CB 0.063 29.822 29.700 0.098 0.000 0.744 52 E HN 0.554 nan 8.360 nan 0.000 0.451 53 E N 0.703 120.985 120.200 0.136 0.000 2.077 53 E HA -0.152 4.202 4.350 0.007 0.000 0.193 53 E C 1.837 178.583 176.600 0.243 0.000 0.989 53 E CA 0.725 57.221 56.400 0.162 0.000 0.800 53 E CB -0.297 29.474 29.700 0.118 0.000 0.746 53 E HN 0.199 nan 8.360 nan 0.000 0.452 54 N N 0.775 119.624 118.700 0.248 0.000 2.223 54 N HA -0.117 4.627 4.740 0.007 0.000 0.185 54 N C 1.772 177.500 175.510 0.363 0.000 1.016 54 N CA 0.826 54.096 53.050 0.366 0.000 0.863 54 N CB -0.147 38.531 38.487 0.317 0.000 0.983 54 N HN 0.197 nan 8.380 nan 0.000 0.429 55 R N 0.259 120.920 120.500 0.269 0.000 2.073 55 R HA 0.064 4.408 4.340 0.007 0.000 0.229 55 R C 2.232 178.674 176.300 0.237 0.000 1.120 55 R CA 0.573 56.825 56.100 0.253 0.000 0.967 55 R CB -0.152 30.272 30.300 0.208 0.000 0.862 55 R HN 0.200 nan 8.270 nan 0.000 0.436 56 R N 0.418 121.065 120.500 0.245 0.000 2.066 56 R HA -0.146 4.198 4.340 0.007 0.000 0.232 56 R C 2.059 178.529 176.300 0.284 0.000 1.131 56 R CA 1.465 57.736 56.100 0.284 0.000 0.955 56 R CB -0.294 30.139 30.300 0.223 0.000 0.851 56 R HN 0.139 nan 8.270 nan 0.000 0.432 57 F N 0.596 120.624 119.950 0.130 0.000 2.171 57 F HA -0.208 4.324 4.527 0.008 0.000 0.300 57 F C 1.973 177.705 175.800 -0.114 0.000 1.090 57 F CA 1.381 59.417 58.000 0.059 0.000 1.293 57 F CB -0.611 38.459 39.000 0.117 0.000 1.013 57 F HN 0.103 nan 8.300 nan 0.000 0.486 58 Y N 0.883 120.968 120.300 -0.359 0.000 2.114 58 Y HA -0.231 4.323 4.550 0.006 0.000 0.284 58 Y C 2.611 178.170 175.900 -0.569 0.000 1.143 58 Y CA 1.837 59.502 58.100 -0.725 0.000 1.135 58 Y CB -0.316 37.825 38.460 -0.531 0.000 0.980 58 Y HN -0.109 nan 8.280 nan 0.000 0.499 59 R N 0.132 120.329 120.500 -0.505 0.000 2.120 59 R HA -0.209 4.135 4.340 0.007 0.000 0.234 59 R C 2.382 178.250 176.300 -0.721 0.000 1.123 59 R CA 1.554 57.290 56.100 -0.606 0.000 0.975 59 R CB -0.389 29.735 30.300 -0.293 0.000 0.866 59 R HN 0.552 nan 8.270 nan 0.000 0.446 60 Q N 1.013 120.454 119.800 -0.598 0.000 2.020 60 Q HA -0.185 4.159 4.340 0.007 0.000 0.202 60 Q C 2.082 177.704 176.000 -0.629 0.000 0.982 60 Q CA 1.298 56.740 55.803 -0.600 0.000 0.838 60 Q CB -0.112 28.486 28.738 -0.232 0.000 0.899 60 Q HN 0.202 nan 8.270 nan 0.000 0.423 61 L N 0.612 121.369 121.223 -0.777 0.000 2.197 61 L HA -0.215 4.129 4.340 0.007 0.000 0.215 61 L C 1.860 178.342 176.870 -0.647 0.000 1.095 61 L CA 1.574 55.965 54.840 -0.748 0.000 0.764 61 L CB -0.224 41.278 42.059 -0.928 0.000 0.897 61 L HN 0.322 nan 8.230 nan 0.000 0.436 62 L N -2.522 118.239 121.223 -0.769 0.000 2.130 62 L HA -0.099 4.245 4.340 0.007 0.000 0.200 62 L C 2.130 178.600 176.870 -0.667 0.000 1.075 62 L CA 0.298 54.608 54.840 -0.883 0.000 0.768 62 L CB -0.416 41.080 42.059 -0.938 0.000 0.933 62 L HN 0.154 nan 8.230 nan 0.000 0.451 63 L N -0.145 120.739 121.223 -0.565 0.000 2.265 63 L HA -0.129 4.215 4.340 0.007 0.000 0.215 63 L C 2.452 179.157 176.870 -0.275 0.000 1.117 63 L CA 1.760 56.358 54.840 -0.404 0.000 0.782 63 L CB -1.244 40.505 42.059 -0.517 0.000 0.914 63 L HN 0.388 nan 8.230 nan 0.000 0.441 64 T N -3.267 111.115 114.554 -0.286 0.000 3.148 64 T HA 0.319 4.673 4.350 0.007 0.000 0.253 64 T C 0.941 175.583 174.700 -0.096 0.000 1.134 64 T CA 0.166 62.166 62.100 -0.167 0.000 1.051 64 T CB -0.459 68.312 68.868 -0.162 0.000 0.959 64 T HN 0.203 nan 8.240 nan 0.000 0.525 65 A N 3.820 126.593 122.820 -0.078 0.000 2.566 65 A HA 0.245 4.569 4.320 0.007 0.000 0.245 65 A C 0.868 178.473 177.584 0.034 0.000 1.056 65 A CA -0.348 51.711 52.037 0.036 0.000 0.757 65 A CB -0.219 18.924 19.000 0.238 0.000 0.979 65 A HN 0.714 nan 8.150 nan 0.000 0.508 66 D N 2.194 122.611 120.400 0.029 0.000 2.383 66 D HA -0.133 4.511 4.640 0.007 0.000 0.233 66 D C 0.034 176.346 176.300 0.020 0.000 1.233 66 D CA 0.714 54.725 54.000 0.019 0.000 0.881 66 D CB 0.278 41.090 40.800 0.019 0.000 1.212 66 D HN 0.571 nan 8.370 nan 0.000 0.467 67 D N -0.128 120.279 120.400 0.012 0.000 2.362 67 D HA -0.165 4.479 4.640 0.007 0.000 0.215 67 D C 2.009 178.312 176.300 0.006 0.000 0.978 67 D CA 0.895 54.901 54.000 0.009 0.000 0.921 67 D CB -0.005 40.799 40.800 0.007 0.000 0.895 67 D HN 0.348 nan 8.370 nan 0.000 0.494 68 R N 0.050 120.553 120.500 0.004 0.000 2.105 68 R HA -0.121 4.223 4.340 0.007 0.000 0.239 68 R C 2.226 178.515 176.300 -0.018 0.000 1.135 68 R CA 1.357 57.453 56.100 -0.007 0.000 0.967 68 R CB -0.289 30.005 30.300 -0.011 0.000 0.861 68 R HN 0.313 nan 8.270 nan 0.000 0.442 69 V N -0.978 118.927 119.914 -0.015 0.000 2.970 69 V HA -0.111 4.013 4.120 0.007 0.000 0.260 69 V C 1.317 177.408 176.094 -0.004 0.000 1.100 69 V CA 1.351 63.634 62.300 -0.029 0.000 1.122 69 V CB -0.530 31.296 31.823 0.004 0.000 0.721 69 V HN 0.124 nan 8.190 nan 0.000 0.483 70 N N 2.139 120.842 118.700 0.004 0.000 2.027 70 N HA -0.132 4.612 4.740 0.007 0.000 0.200 70 N C -0.474 175.034 175.510 -0.003 0.000 1.042 70 N CA 2.671 55.723 53.050 0.004 0.000 0.871 70 N CB -2.088 36.401 38.487 0.003 0.000 1.063 70 N HN 0.447 nan 8.380 nan 0.000 0.438 71 P HA 0.086 nan 4.420 nan 0.000 0.234 71 P C 0.567 177.864 177.300 -0.005 0.000 1.167 71 P CA 0.619 63.715 63.100 -0.006 0.000 0.763 71 P CB 0.030 31.729 31.700 -0.003 0.000 0.835 72 C N -1.428 117.872 119.300 -0.000 0.000 2.538 72 C HA 0.144 4.608 4.460 0.007 0.000 0.281 72 C C 1.158 176.153 174.990 0.007 0.000 1.320 72 C CA -0.049 58.985 59.018 0.027 0.000 1.714 72 C CB -0.611 27.143 27.740 0.024 0.000 2.095 72 C HN 0.091 nan 8.230 nan 0.000 0.497 73 I N 2.519 123.087 120.570 -0.004 0.000 2.322 73 I HA 0.233 4.407 4.170 0.007 0.000 0.292 73 I C 1.362 177.441 176.117 -0.064 0.000 1.060 73 I CA 0.386 61.667 61.300 -0.031 0.000 1.309 73 I CB -0.005 38.017 38.000 0.037 0.000 1.415 73 I HN 0.355 nan 8.210 nan 0.000 0.492 74 G N 4.801 113.520 108.800 -0.136 0.000 2.662 74 G HA2 0.361 4.325 3.960 0.007 0.000 0.212 74 G HA3 0.361 4.325 3.960 0.007 0.000 0.212 74 G C 0.607 175.445 174.900 -0.104 0.000 1.141 74 G CA 0.314 45.338 45.100 -0.127 0.000 0.797 74 G HN 0.754 nan 8.290 nan 0.000 0.531 75 G N -1.397 107.349 108.800 -0.091 0.000 2.673 75 G HA2 0.488 4.452 3.960 0.007 0.000 0.292 75 G HA3 0.488 4.452 3.960 0.007 0.000 0.292 75 G C -2.143 172.844 174.900 0.144 0.000 1.450 75 G CA -0.386 44.744 45.100 0.051 0.000 0.837 75 G HN 0.397 nan 8.290 nan 0.000 0.505 76 V N 1.381 121.453 119.914 0.265 0.000 2.569 76 V HA 0.422 4.546 4.120 0.007 0.000 0.301 76 V C -0.230 175.910 176.094 0.076 0.000 1.044 76 V CA -0.568 61.812 62.300 0.134 0.000 0.874 76 V CB 1.628 33.459 31.823 0.013 0.000 1.002 76 V HN 0.696 nan 8.190 nan 0.000 0.424 77 I N 5.686 126.296 120.570 0.067 0.000 2.371 77 I HA 0.408 4.582 4.170 0.007 0.000 0.290 77 I C -0.302 175.767 176.117 -0.080 0.000 1.028 77 I CA -0.052 61.209 61.300 -0.066 0.000 1.345 77 I CB 0.841 38.866 38.000 0.042 0.000 1.407 77 I HN 0.348 nan 8.210 nan 0.000 0.501 78 L N 5.858 126.990 121.223 -0.150 0.000 2.313 78 L HA 0.553 4.897 4.340 0.007 0.000 0.268 78 L C -0.539 176.312 176.870 -0.032 0.000 1.010 78 L CA -0.782 54.002 54.840 -0.093 0.000 0.814 78 L CB 2.214 44.176 42.059 -0.160 0.000 1.304 78 L HN 0.469 nan 8.230 nan 0.000 0.441 79 F N -0.785 119.101 119.950 -0.106 0.000 2.440 79 F HA 0.235 4.766 4.527 0.006 0.000 0.328 79 F C 1.476 177.250 175.800 -0.044 0.000 1.070 79 F CA -0.242 57.724 58.000 -0.057 0.000 1.011 79 F CB 1.201 40.200 39.000 -0.000 0.000 1.226 79 F HN 0.584 nan 8.300 nan 0.000 0.491 80 H N 1.532 119.949 119.070 -1.088 0.000 2.292 80 H HA -0.239 4.321 4.556 0.006 0.000 0.292 80 H C 2.085 177.144 175.328 -0.448 0.000 1.100 80 H CA 2.652 58.276 56.048 -0.707 0.000 1.238 80 H CB -0.049 29.357 29.762 -0.593 0.000 1.355 80 H HN 0.823 nan 8.280 nan 0.000 0.484 81 E N -0.822 119.109 120.200 -0.449 0.000 2.033 81 E HA -0.219 4.135 4.350 0.007 0.000 0.199 81 E C 2.013 178.601 176.600 -0.021 0.000 1.011 81 E CA 2.175 58.559 56.400 -0.026 0.000 0.815 81 E CB -0.146 29.675 29.700 0.201 0.000 0.755 81 E HN 0.613 nan 8.360 nan 0.000 0.451 82 T N 1.775 116.341 114.554 0.020 0.000 2.759 82 T HA -0.200 4.154 4.350 0.007 0.000 0.269 82 T C 1.845 176.508 174.700 -0.062 0.000 1.042 82 T CA 1.172 63.319 62.100 0.078 0.000 1.140 82 T CB -0.357 68.598 68.868 0.145 0.000 0.864 82 T HN 0.121 nan 8.240 nan 0.000 0.455 83 L N 0.334 121.374 121.223 -0.306 0.000 2.089 83 L HA -0.140 4.204 4.340 0.007 0.000 0.213 83 L C 1.301 177.734 176.870 -0.729 0.000 1.079 83 L CA 1.753 56.242 54.840 -0.584 0.000 0.758 83 L CB -0.567 40.925 42.059 -0.945 0.000 0.891 83 L HN 0.355 nan 8.230 nan 0.000 0.433 84 Y N -1.096 119.086 120.300 -0.198 0.000 2.571 84 Y HA 0.318 4.872 4.550 0.007 0.000 0.275 84 Y C 0.658 176.423 175.900 -0.224 0.000 1.179 84 Y CA -0.655 57.335 58.100 -0.183 0.000 1.242 84 Y CB -0.409 37.951 38.460 -0.166 0.000 1.126 84 Y HN 0.242 nan 8.280 nan 0.000 0.524 85 Q N 0.849 120.476 119.800 -0.288 0.000 2.222 85 Q HA 0.409 4.753 4.340 0.007 0.000 0.252 85 Q C -0.468 174.950 176.000 -0.970 0.000 0.926 85 Q CA -0.633 54.839 55.803 -0.552 0.000 0.899 85 Q CB 1.880 30.262 28.738 -0.594 0.000 1.250 85 Q HN 0.217 nan 8.270 nan 0.000 0.441 86 K N 0.384 120.320 120.400 -0.773 0.000 2.221 86 K HA 0.665 4.989 4.320 0.007 0.000 0.243 86 K C -0.816 175.515 176.600 -0.450 0.000 0.968 86 K CA -0.628 55.328 56.287 -0.551 0.000 0.846 86 K CB 1.763 34.138 32.500 -0.208 0.000 1.141 86 K HN 0.626 nan 8.250 nan 0.000 0.434 87 A N 0.869 123.694 122.820 0.009 0.000 2.257 87 A HA 0.137 4.461 4.320 0.007 0.000 0.289 87 A C 0.237 177.902 177.584 0.135 0.000 1.095 87 A CA -0.358 51.862 52.037 0.305 0.000 0.836 87 A CB 0.164 19.369 19.000 0.342 0.000 1.111 87 A HN 0.813 nan 8.150 nan 0.000 0.497 88 D N 0.432 120.925 120.400 0.156 0.000 2.228 88 D HA -0.160 4.484 4.640 0.007 0.000 0.203 88 D C 0.957 177.303 176.300 0.076 0.000 0.988 88 D CA 1.883 55.950 54.000 0.112 0.000 0.864 88 D CB -0.244 40.637 40.800 0.134 0.000 0.928 88 D HN 0.730 nan 8.370 nan 0.000 0.469 89 D N -1.008 119.438 120.400 0.077 0.000 2.378 89 D HA 0.068 4.712 4.640 0.007 0.000 0.227 89 D C 1.646 177.971 176.300 0.041 0.000 1.012 89 D CA 0.877 54.910 54.000 0.055 0.000 0.905 89 D CB -0.288 40.544 40.800 0.054 0.000 0.895 89 D HN 0.253 nan 8.370 nan 0.000 0.532 90 G N 0.149 108.970 108.800 0.036 0.000 2.320 90 G HA2 -0.354 3.610 3.960 0.007 0.000 0.242 90 G HA3 -0.354 3.610 3.960 0.007 0.000 0.242 90 G C 0.435 175.341 174.900 0.010 0.000 1.033 90 G CA -0.023 45.086 45.100 0.016 0.000 0.620 90 G HN 0.471 nan 8.290 nan 0.000 0.517 91 R N 2.238 122.756 120.500 0.031 0.000 2.537 91 R HA 0.341 4.685 4.340 0.007 0.000 0.280 91 R C -2.148 174.174 176.300 0.036 0.000 1.058 91 R CA -0.833 55.289 56.100 0.036 0.000 1.057 91 R CB 0.460 30.792 30.300 0.053 0.000 0.973 91 R HN 0.266 nan 8.270 nan 0.000 0.438 92 P HA -0.042 nan 4.420 nan 0.000 0.275 92 P C 0.369 177.729 177.300 0.101 0.000 1.227 92 P CA -0.160 62.925 63.100 -0.026 0.000 0.781 92 P CB 0.450 32.133 31.700 -0.028 0.000 0.906 93 F N 3.185 123.091 119.950 -0.072 0.000 2.085 93 F HA -0.153 4.379 4.527 0.008 0.000 0.299 93 F C -0.358 175.382 175.800 -0.099 0.000 1.096 93 F CA 1.598 59.542 58.000 -0.093 0.000 1.227 93 F CB -3.157 35.772 39.000 -0.118 0.000 0.983 93 F HN 0.366 nan 8.300 nan 0.000 0.482 94 P HA -0.201 nan 4.420 nan 0.000 0.216 94 P C 1.791 179.097 177.300 0.010 0.000 1.150 94 P CA 1.794 64.890 63.100 -0.006 0.000 0.837 94 P CB -0.181 31.483 31.700 -0.060 0.000 0.786 95 Q N -0.454 119.362 119.800 0.027 0.000 2.079 95 Q HA -0.112 4.232 4.340 0.007 0.000 0.200 95 Q C 1.928 177.945 176.000 0.027 0.000 0.974 95 Q CA 1.282 57.100 55.803 0.025 0.000 0.840 95 Q CB -0.431 28.323 28.738 0.028 0.000 0.898 95 Q HN 0.005 nan 8.270 nan 0.000 0.430 96 V N 1.165 121.106 119.914 0.045 0.000 2.255 96 V HA -0.331 3.793 4.120 0.007 0.000 0.247 96 V C 2.284 178.371 176.094 -0.010 0.000 1.051 96 V CA 1.919 64.232 62.300 0.023 0.000 1.018 96 V CB -0.574 31.266 31.823 0.027 0.000 0.641 96 V HN 0.426 nan 8.190 nan 0.000 0.445 97 I N -0.501 120.055 120.570 -0.023 0.000 2.151 97 I HA -0.337 3.837 4.170 0.007 0.000 0.243 97 I C 2.627 178.741 176.117 -0.005 0.000 1.080 97 I CA 1.923 63.206 61.300 -0.029 0.000 1.339 97 I CB -0.481 37.499 38.000 -0.032 0.000 1.039 97 I HN 0.305 nan 8.210 nan 0.000 0.409 98 K N 0.321 120.723 120.400 0.004 0.000 2.097 98 K HA -0.106 4.218 4.320 0.007 0.000 0.206 98 K C 2.181 178.786 176.600 0.010 0.000 1.049 98 K CA 1.530 57.823 56.287 0.011 0.000 0.933 98 K CB -0.125 32.383 32.500 0.014 0.000 0.717 98 K HN 0.192 nan 8.250 nan 0.000 0.442 99 S N 1.051 116.756 115.700 0.009 0.000 2.469 99 S HA -0.042 4.432 4.470 0.007 0.000 0.238 99 S C 1.254 175.857 174.600 0.005 0.000 0.998 99 S CA 1.017 59.222 58.200 0.008 0.000 0.957 99 S CB 0.048 63.255 63.200 0.010 0.000 0.764 99 S HN 0.224 nan 8.310 nan 0.000 0.514 100 K N 0.316 120.717 120.400 0.002 0.000 2.404 100 K HA 0.243 4.567 4.320 0.007 0.000 0.194 100 K C 1.261 177.863 176.600 0.004 0.000 1.023 100 K CA 0.640 56.928 56.287 0.002 0.000 1.094 100 K CB 0.105 32.604 32.500 -0.002 0.000 0.841 100 K HN 0.399 nan 8.250 nan 0.000 0.523 101 G N 1.164 109.967 108.800 0.005 0.000 2.132 101 G HA2 -0.210 3.754 3.960 0.007 0.000 0.234 101 G HA3 -0.210 3.754 3.960 0.007 0.000 0.234 101 G C 0.370 175.273 174.900 0.004 0.000 0.989 101 G CA 0.004 45.107 45.100 0.005 0.000 0.676 101 G HN 0.543 nan 8.290 nan 0.000 0.522 102 G N -1.325 107.480 108.800 0.010 0.000 2.461 102 G HA2 0.732 4.696 3.960 0.007 0.000 0.329 102 G HA3 0.732 4.696 3.960 0.007 0.000 0.329 102 G C -0.306 174.621 174.900 0.046 0.000 1.170 102 G CA -0.174 44.937 45.100 0.017 0.000 0.935 102 G HN 0.907 nan 8.290 nan 0.000 0.492 103 V N 0.369 120.335 119.914 0.087 0.000 2.472 103 V HA 0.330 4.454 4.120 0.007 0.000 0.290 103 V C 0.221 176.491 176.094 0.294 0.000 1.037 103 V CA -0.691 61.714 62.300 0.174 0.000 0.908 103 V CB 1.519 33.451 31.823 0.181 0.000 0.985 103 V HN 0.486 nan 8.190 nan 0.000 0.454 104 V N 3.851 123.851 119.914 0.142 0.000 2.498 104 V HA 0.653 4.777 4.120 0.007 0.000 0.279 104 V C 0.857 176.695 176.094 -0.425 0.000 1.048 104 V CA 0.139 62.407 62.300 -0.053 0.000 0.967 104 V CB 1.123 32.883 31.823 -0.104 0.000 0.988 104 V HN 1.019 nan 8.190 nan 0.000 0.473 105 G N 3.421 111.684 108.800 -0.895 0.000 2.511 105 G HA2 0.753 4.717 3.960 0.007 0.000 0.318 105 G HA3 0.753 4.717 3.960 0.007 0.000 0.318 105 G C -1.548 172.887 174.900 -0.774 0.000 1.210 105 G CA -0.575 43.477 45.100 -1.747 0.000 0.969 105 G HN 0.630 nan 8.290 nan 0.000 0.484 106 I N -0.197 120.005 120.570 -0.613 0.000 2.571 106 I HA 0.395 4.569 4.170 0.007 0.000 0.289 106 I C -0.227 175.756 176.117 -0.223 0.000 1.115 106 I CA -0.963 60.077 61.300 -0.434 0.000 1.045 106 I CB 1.972 39.565 38.000 -0.679 0.000 1.238 106 I HN 0.426 nan 8.210 nan 0.000 0.424 107 K N 6.114 126.449 120.400 -0.109 0.000 2.350 107 K HA 0.342 4.666 4.320 0.007 0.000 0.279 107 K C 0.316 176.941 176.600 0.043 0.000 1.027 107 K CA 0.223 56.513 56.287 0.006 0.000 0.969 107 K CB 1.060 33.594 32.500 0.058 0.000 0.954 107 K HN 0.626 nan 8.250 nan 0.000 0.474 108 V N -0.271 119.698 119.914 0.090 0.000 3.548 108 V HA 0.082 4.206 4.120 0.007 0.000 0.279 108 V C 0.222 176.315 176.094 -0.002 0.000 1.446 108 V CA 0.161 62.564 62.300 0.172 0.000 1.023 108 V CB -0.468 31.574 31.823 0.365 0.000 0.820 108 V HN 0.858 nan 8.190 nan 0.000 0.438 109 D N 0.960 121.184 120.400 -0.293 0.000 2.357 109 D HA 0.183 4.827 4.640 0.007 0.000 0.242 109 D C 0.318 176.363 176.300 -0.426 0.000 1.153 109 D CA -0.290 53.229 54.000 -0.802 0.000 0.918 109 D CB 0.633 40.620 40.800 -1.356 0.000 1.181 109 D HN 0.066 nan 8.370 nan 0.000 0.435 110 K N 1.212 121.347 120.400 -0.442 0.000 2.832 110 K HA 0.395 4.719 4.320 0.007 0.000 0.211 110 K C 0.462 176.941 176.600 -0.201 0.000 1.112 110 K CA -0.142 56.015 56.287 -0.218 0.000 1.108 110 K CB 0.207 32.627 32.500 -0.135 0.000 0.899 110 K HN 0.813 nan 8.250 nan 0.000 0.464 111 G N 0.617 109.265 108.800 -0.253 0.000 2.758 111 G HA2 -0.245 3.719 3.960 0.007 0.000 0.686 111 G HA3 -0.245 3.719 3.960 0.007 0.000 0.686 111 G C -0.285 174.516 174.900 -0.165 0.000 1.389 111 G CA -0.471 44.519 45.100 -0.183 0.000 0.845 111 G HN 0.222 nan 8.290 nan 0.000 0.572 112 V N -1.312 118.536 119.914 -0.110 0.000 2.567 112 V HA 0.869 4.993 4.120 0.007 0.000 0.289 112 V C 0.977 177.048 176.094 -0.039 0.000 1.049 112 V CA 0.059 62.319 62.300 -0.066 0.000 0.969 112 V CB 1.093 32.889 31.823 -0.045 0.000 0.995 112 V HN 2.222 nan 8.190 nan 0.000 0.471 113 V N 1.063 120.966 119.914 -0.017 0.000 2.960 113 V HA 0.797 4.921 4.120 0.007 0.000 0.315 113 V C -2.609 173.487 176.094 0.002 0.000 1.087 113 V CA -2.424 59.872 62.300 -0.007 0.000 0.982 113 V CB 1.819 33.642 31.823 -0.000 0.000 1.039 113 V HN 0.879 nan 8.190 nan 0.000 0.437 114 P HA 0.329 nan 4.420 nan 0.000 0.275 114 P C -0.833 176.473 177.300 0.011 0.000 1.227 114 P CA -0.172 62.932 63.100 0.006 0.000 0.781 114 P CB 1.085 32.787 31.700 0.004 0.000 0.906 115 L N 2.564 123.795 121.223 0.012 0.000 2.259 115 L HA 0.385 4.729 4.340 0.007 0.000 0.288 115 L C 1.093 177.970 176.870 0.012 0.000 1.051 115 L CA -0.826 54.022 54.840 0.014 0.000 0.824 115 L CB 0.756 42.825 42.059 0.015 0.000 1.206 115 L HN 0.426 nan 8.230 nan 0.000 0.429 116 A N 2.628 125.454 122.820 0.011 0.000 2.555 116 A HA 0.401 4.725 4.320 0.007 0.000 0.233 116 A C 1.337 178.926 177.584 0.008 0.000 1.060 116 A CA 0.679 52.721 52.037 0.009 0.000 0.759 116 A CB -0.049 18.956 19.000 0.008 0.000 0.995 116 A HN 1.142 nan 8.150 nan 0.000 0.506 117 G N 0.698 109.502 108.800 0.007 0.000 2.148 117 G HA2 -0.114 3.850 3.960 0.007 0.000 0.254 117 G HA3 -0.114 3.850 3.960 0.007 0.000 0.254 117 G C 0.455 175.359 174.900 0.006 0.000 0.981 117 G CA 1.384 46.486 45.100 0.005 0.000 0.670 117 G HN 2.307 nan 8.290 nan 0.000 0.528 118 T N -2.984 111.577 114.554 0.011 0.000 2.927 118 T HA 0.608 4.962 4.350 0.007 0.000 0.286 118 T C -0.004 174.709 174.700 0.022 0.000 1.040 118 T CA -0.250 61.860 62.100 0.016 0.000 1.010 118 T CB 1.890 70.768 68.868 0.017 0.000 1.177 118 T HN 0.202 nan 8.240 nan 0.000 0.546 119 N N 0.094 118.814 118.700 0.033 0.000 3.124 119 N HA 0.387 5.131 4.740 0.007 0.000 0.284 119 N C 1.316 176.842 175.510 0.027 0.000 1.209 119 N CA 0.826 53.899 53.050 0.039 0.000 1.149 119 N CB -0.951 37.575 38.487 0.066 0.000 1.434 119 N HN 1.167 nan 8.380 nan 0.000 0.529 120 G N 0.846 109.658 108.800 0.019 0.000 2.155 120 G HA2 -0.298 3.666 3.960 0.007 0.000 0.257 120 G HA3 -0.298 3.666 3.960 0.007 0.000 0.257 120 G C -0.009 174.897 174.900 0.010 0.000 0.983 120 G CA 0.225 45.332 45.100 0.013 0.000 0.676 120 G HN 0.576 nan 8.290 nan 0.000 0.528 121 E N 0.589 120.797 120.200 0.013 0.000 2.390 121 E HA 0.509 4.863 4.350 0.007 0.000 0.261 121 E C 0.943 177.550 176.600 0.010 0.000 1.076 121 E CA 0.566 56.973 56.400 0.012 0.000 0.905 121 E CB 0.742 30.451 29.700 0.015 0.000 0.984 121 E HN 0.490 nan 8.360 nan 0.000 0.427 122 T N -1.358 113.202 114.554 0.010 0.000 2.742 122 T HA 0.608 4.962 4.350 0.007 0.000 0.282 122 T C -0.115 174.597 174.700 0.021 0.000 1.025 122 T CA -0.721 61.386 62.100 0.011 0.000 1.020 122 T CB 2.075 70.945 68.868 0.003 0.000 1.317 122 T HN 0.406 nan 8.240 nan 0.000 0.538 123 T N -1.047 113.524 114.554 0.029 0.000 2.654 123 T HA 0.699 5.053 4.350 0.007 0.000 0.289 123 T C -1.443 173.296 174.700 0.066 0.000 1.062 123 T CA -0.460 61.674 62.100 0.057 0.000 1.041 123 T CB 1.523 70.428 68.868 0.062 0.000 1.417 123 T HN 0.914 nan 8.240 nan 0.000 0.510 124 T N 1.780 116.417 114.554 0.139 0.000 2.886 124 T HA 0.562 4.916 4.350 0.007 0.000 0.292 124 T C -0.955 173.858 174.700 0.189 0.000 1.012 124 T CA -0.762 61.397 62.100 0.099 0.000 0.982 124 T CB 1.636 70.558 68.868 0.090 0.000 1.018 124 T HN 0.737 nan 8.240 nan 0.000 0.451 125 Q N 0.812 120.603 119.800 -0.014 0.000 2.240 125 Q HA 0.788 5.132 4.340 0.007 0.000 0.260 125 Q C 0.496 176.393 176.000 -0.172 0.000 1.018 125 Q CA -0.895 54.934 55.803 0.043 0.000 0.898 125 Q CB 1.591 30.335 28.738 0.011 0.000 1.301 125 Q HN 0.875 nan 8.270 nan 0.000 0.469 126 G N -0.244 108.590 108.800 0.056 0.000 2.902 126 G HA2 -0.164 3.800 3.960 0.007 0.000 0.215 126 G HA3 -0.164 3.800 3.960 0.007 0.000 0.215 126 G C 0.574 175.680 174.900 0.344 0.000 0.976 126 G CA 0.066 45.177 45.100 0.018 0.000 0.794 126 G HN 0.498 nan 8.290 nan 0.000 0.557 127 L N 1.132 122.627 121.223 0.454 0.000 2.083 127 L HA 0.114 4.458 4.340 0.007 0.000 0.209 127 L C 0.591 177.571 176.870 0.182 0.000 1.083 127 L CA 0.820 55.849 54.840 0.316 0.000 0.752 127 L CB -0.441 41.749 42.059 0.220 0.000 0.899 127 L HN 0.099 nan 8.230 nan 0.000 0.433 128 D N 1.078 121.560 120.400 0.136 0.000 2.434 128 D HA 0.177 4.821 4.640 0.007 0.000 0.252 128 D C 1.262 177.606 176.300 0.073 0.000 1.185 128 D CA 1.174 55.225 54.000 0.085 0.000 0.886 128 D CB 0.751 41.587 40.800 0.061 0.000 1.148 128 D HN 0.323 nan 8.370 nan 0.000 0.483 129 G N 1.975 110.809 108.800 0.056 0.000 2.166 129 G HA2 -0.354 3.610 3.960 0.007 0.000 0.260 129 G HA3 -0.354 3.610 3.960 0.007 0.000 0.260 129 G C 0.987 175.918 174.900 0.050 0.000 0.986 129 G CA 0.557 45.679 45.100 0.037 0.000 0.683 129 G HN 0.514 nan 8.290 nan 0.000 0.527 130 L N 1.041 122.323 121.223 0.097 0.000 2.131 130 L HA 0.145 4.489 4.340 0.007 0.000 0.210 130 L C 2.730 179.660 176.870 0.099 0.000 1.092 130 L CA 2.944 57.868 54.840 0.140 0.000 0.759 130 L CB -0.612 41.585 42.059 0.230 0.000 0.903 130 L HN 0.381 nan 8.230 nan 0.000 0.435 131 S N -0.652 115.089 115.700 0.068 0.000 2.348 131 S HA -0.214 4.260 4.470 0.007 0.000 0.221 131 S C 1.878 176.491 174.600 0.021 0.000 1.033 131 S CA 1.612 59.838 58.200 0.044 0.000 1.010 131 S CB -0.223 62.996 63.200 0.032 0.000 0.891 131 S HN 0.579 nan 8.310 nan 0.000 0.442 132 E N 0.871 121.073 120.200 0.003 0.000 2.110 132 E HA -0.016 4.338 4.350 0.007 0.000 0.193 132 E C 2.364 178.923 176.600 -0.068 0.000 0.988 132 E CA 0.919 57.304 56.400 -0.024 0.000 0.804 132 E CB -0.158 29.525 29.700 -0.028 0.000 0.745 132 E HN 0.451 nan 8.360 nan 0.000 0.458 133 R N -0.296 120.155 120.500 -0.082 0.000 2.073 133 R HA -0.101 4.243 4.340 0.007 0.000 0.234 133 R C 2.393 178.547 176.300 -0.242 0.000 1.134 133 R CA 1.513 57.476 56.100 -0.230 0.000 0.952 133 R CB -0.701 29.514 30.300 -0.142 0.000 0.850 133 R HN 0.270 nan 8.270 nan 0.000 0.433 134 C N 0.185 119.492 119.300 0.013 0.000 2.413 134 C HA -0.107 4.357 4.460 0.007 0.000 0.276 134 C C 2.924 177.964 174.990 0.083 0.000 1.248 134 C CA 0.794 59.894 59.018 0.136 0.000 1.742 134 C CB -1.051 26.772 27.740 0.138 0.000 2.017 134 C HN 0.602 nan 8.230 nan 0.000 0.481 135 A N -0.264 122.571 122.820 0.024 0.000 1.972 135 A HA -0.234 4.090 4.320 0.007 0.000 0.219 135 A C 2.082 179.674 177.584 0.014 0.000 1.169 135 A CA 2.123 54.173 52.037 0.022 0.000 0.635 135 A CB -0.536 18.467 19.000 0.006 0.000 0.810 135 A HN 0.595 nan 8.150 nan 0.000 0.446 136 Q N -1.312 118.462 119.800 -0.043 0.000 2.096 136 Q HA -0.094 4.250 4.340 0.007 0.000 0.197 136 Q C 1.659 177.699 176.000 0.066 0.000 0.964 136 Q CA 1.624 57.402 55.803 -0.041 0.000 0.838 136 Q CB -0.538 28.110 28.738 -0.150 0.000 0.906 136 Q HN 0.653 nan 8.270 nan 0.000 0.444 137 Y N 0.405 120.746 120.300 0.069 0.000 2.224 137 Y HA -0.121 4.434 4.550 0.007 0.000 0.289 137 Y C 2.178 178.082 175.900 0.007 0.000 1.146 137 Y CA 1.441 59.561 58.100 0.033 0.000 1.182 137 Y CB -0.515 37.959 38.460 0.023 0.000 0.983 137 Y HN 0.130 nan 8.280 nan 0.000 0.524 138 K N 0.885 121.393 120.400 0.179 0.000 2.025 138 K HA -0.126 4.198 4.320 0.007 0.000 0.207 138 K C 1.819 178.466 176.600 0.078 0.000 1.049 138 K CA 1.530 57.880 56.287 0.105 0.000 0.933 138 K CB -0.135 32.416 32.500 0.085 0.000 0.714 138 K HN 0.130 nan 8.250 nan 0.000 0.438 139 K N 0.291 120.737 120.400 0.077 0.000 2.147 139 K HA -0.102 4.222 4.320 0.007 0.000 0.205 139 K C 0.651 177.293 176.600 0.069 0.000 1.049 139 K CA 1.426 57.750 56.287 0.061 0.000 0.936 139 K CB -0.013 32.519 32.500 0.053 0.000 0.722 139 K HN 0.203 nan 8.250 nan 0.000 0.446 140 D N -0.695 119.763 120.400 0.096 0.000 2.325 140 D HA 0.076 4.720 4.640 0.007 0.000 0.234 140 D C 0.954 177.261 176.300 0.011 0.000 1.122 140 D CA 0.589 54.639 54.000 0.083 0.000 0.850 140 D CB 0.724 41.621 40.800 0.161 0.000 0.921 140 D HN 0.398 nan 8.370 nan 0.000 0.513 141 G N 0.204 109.015 108.800 0.018 0.000 2.213 141 G HA2 -0.210 3.754 3.960 0.007 0.000 0.236 141 G HA3 -0.210 3.754 3.960 0.007 0.000 0.236 141 G C 0.579 175.464 174.900 -0.025 0.000 0.991 141 G CA -0.031 45.065 45.100 -0.007 0.000 0.629 141 G HN 0.585 nan 8.290 nan 0.000 0.517 142 A N 0.431 123.230 122.820 -0.036 0.000 2.409 142 A HA 0.597 4.921 4.320 0.007 0.000 0.267 142 A C 0.796 178.378 177.584 -0.004 0.000 1.127 142 A CA 0.682 52.668 52.037 -0.085 0.000 0.795 142 A CB 0.338 19.253 19.000 -0.141 0.000 1.061 142 A HN 0.172 nan 8.150 nan 0.000 0.502 143 D N 0.884 121.299 120.400 0.024 0.000 2.449 143 D HA 0.208 4.852 4.640 0.007 0.000 0.210 143 D C -0.249 176.191 176.300 0.232 0.000 1.094 143 D CA 0.854 54.932 54.000 0.130 0.000 0.846 143 D CB 0.346 41.242 40.800 0.160 0.000 1.003 143 D HN 0.602 nan 8.370 nan 0.000 0.504 144 F N -0.175 119.785 119.950 0.017 0.000 2.626 144 F HA 0.776 5.308 4.527 0.008 0.000 0.311 144 F C -1.384 174.447 175.800 0.052 0.000 1.088 144 F CA -1.437 56.580 58.000 0.029 0.000 0.949 144 F CB 1.287 40.294 39.000 0.011 0.000 1.322 144 F HN -0.195 nan 8.300 nan 0.000 0.461 145 A N 2.003 124.962 122.820 0.231 0.000 2.435 145 A HA 0.827 5.151 4.320 0.007 0.000 0.296 145 A C -1.578 176.214 177.584 0.347 0.000 1.147 145 A CA -0.967 51.184 52.037 0.189 0.000 0.775 145 A CB 2.099 21.293 19.000 0.323 0.000 1.340 145 A HN 0.836 nan 8.150 nan 0.000 0.427 146 K N 0.848 121.399 120.400 0.252 0.000 2.482 146 K HA 0.368 4.692 4.320 0.007 0.000 0.251 146 K C -2.289 174.354 176.600 0.071 0.000 0.936 146 K CA -0.328 56.077 56.287 0.195 0.000 0.791 146 K CB 1.781 34.355 32.500 0.122 0.000 1.213 146 K HN 0.770 nan 8.250 nan 0.000 0.428 147 W N 6.357 127.453 121.300 -0.340 0.000 2.756 147 W HA 0.352 5.016 4.660 0.006 0.000 0.333 147 W C -1.462 174.869 176.519 -0.313 0.000 1.025 147 W CA -0.662 56.363 57.345 -0.533 0.000 1.246 147 W CB 1.121 29.754 29.460 -1.379 0.000 1.358 147 W HN 0.648 nan 8.180 nan 0.000 0.444 148 R N 5.320 125.745 120.500 -0.125 0.000 2.255 148 R HA 0.583 4.927 4.340 0.007 0.000 0.326 148 R C -1.085 175.221 176.300 0.010 0.000 0.986 148 R CA 0.043 56.129 56.100 -0.025 0.000 0.847 148 R CB 0.695 30.954 30.300 -0.069 0.000 1.111 148 R HN 0.444 nan 8.270 nan 0.000 0.452 149 C N 3.870 123.235 119.300 0.108 0.000 2.454 149 C HA 0.684 5.148 4.460 0.007 0.000 0.336 149 C C -0.557 174.454 174.990 0.036 0.000 1.189 149 C CA -0.537 58.541 59.018 0.101 0.000 1.877 149 C CB 1.683 29.498 27.740 0.125 0.000 2.348 149 C HN 0.587 nan 8.230 nan 0.000 0.508 150 V N 3.379 123.305 119.914 0.020 0.000 2.789 150 V HA 0.641 4.765 4.120 0.007 0.000 0.311 150 V C -0.592 175.504 176.094 0.003 0.000 1.073 150 V CA -0.461 61.842 62.300 0.005 0.000 0.921 150 V CB 1.612 33.432 31.823 -0.006 0.000 1.009 150 V HN 0.705 nan 8.190 nan 0.000 0.426 151 L N 3.720 124.940 121.223 -0.004 0.000 2.388 151 L HA 0.720 5.064 4.340 0.007 0.000 0.264 151 L C -0.537 176.323 176.870 -0.016 0.000 0.998 151 L CA -0.716 54.118 54.840 -0.009 0.000 0.817 151 L CB 2.559 44.610 42.059 -0.014 0.000 1.338 151 L HN 0.817 nan 8.230 nan 0.000 0.414 152 K N 1.780 122.170 120.400 -0.017 0.000 2.375 152 K HA 0.703 5.027 4.320 0.007 0.000 0.249 152 K C -1.361 175.217 176.600 -0.036 0.000 0.942 152 K CA -0.699 55.575 56.287 -0.022 0.000 0.806 152 K CB 2.365 34.858 32.500 -0.012 0.000 1.227 152 K HN 0.434 nan 8.250 nan 0.000 0.430 153 I N 2.096 122.630 120.570 -0.060 0.000 2.331 153 I HA 0.486 4.660 4.170 0.007 0.000 0.292 153 I C 0.272 176.363 176.117 -0.044 0.000 0.998 153 I CA -0.140 61.097 61.300 -0.104 0.000 1.267 153 I CB 1.615 39.430 38.000 -0.309 0.000 1.386 153 I HN 0.962 nan 8.210 nan 0.000 0.476 154 G N 3.629 112.401 108.800 -0.046 0.000 2.663 154 G HA2 0.229 4.193 3.960 0.007 0.000 0.299 154 G HA3 0.229 4.193 3.960 0.007 0.000 0.299 154 G C 0.011 174.856 174.900 -0.093 0.000 1.372 154 G CA -0.311 44.761 45.100 -0.046 0.000 0.781 154 G HN 0.487 nan 8.290 nan 0.000 0.491 155 E N -0.727 119.368 120.200 -0.176 0.000 2.160 155 E HA -0.126 4.227 4.350 0.007 0.000 0.195 155 E C 0.949 177.285 176.600 -0.440 0.000 0.991 155 E CA 1.767 57.959 56.400 -0.346 0.000 0.810 155 E CB 0.006 29.408 29.700 -0.496 0.000 0.742 155 E HN 0.440 nan 8.360 nan 0.000 0.466 156 H N -1.042 118.029 119.070 0.001 0.000 2.649 156 H HA 0.291 4.851 4.556 0.007 0.000 0.258 156 H C -0.477 174.852 175.328 0.002 0.000 1.165 156 H CA 0.613 56.663 56.048 0.003 0.000 1.006 156 H CB 0.054 29.818 29.762 0.004 0.000 1.743 156 H HN 0.129 nan 8.280 nan 0.000 0.609 157 T N -0.876 113.714 114.554 0.059 0.000 2.903 157 T HA 0.438 4.792 4.350 0.007 0.000 0.299 157 T C -3.213 171.491 174.700 0.007 0.000 1.093 157 T CA -2.174 59.947 62.100 0.036 0.000 1.002 157 T CB 3.443 72.325 68.868 0.022 0.000 1.127 157 T HN -0.155 nan 8.240 nan 0.000 0.488 158 P HA 0.280 nan 4.420 nan 0.000 0.279 158 P C 0.017 177.334 177.300 0.028 0.000 1.239 158 P CA -0.298 62.809 63.100 0.013 0.000 0.789 158 P CB 1.064 32.764 31.700 -0.001 0.000 0.933 159 S N 1.647 117.366 115.700 0.031 0.000 2.645 159 S HA 0.409 4.883 4.470 0.007 0.000 0.266 159 S C 1.622 176.234 174.600 0.020 0.000 1.258 159 S CA -0.067 58.152 58.200 0.032 0.000 0.990 159 S CB 0.531 63.749 63.200 0.030 0.000 0.967 159 S HN 0.510 nan 8.310 nan 0.000 0.556 160 A N 0.602 123.433 122.820 0.019 0.000 1.908 160 A HA -0.064 4.260 4.320 0.007 0.000 0.218 160 A C 2.043 179.631 177.584 0.007 0.000 1.181 160 A CA 1.717 53.761 52.037 0.012 0.000 0.627 160 A CB -1.123 17.885 19.000 0.012 0.000 0.818 160 A HN 0.918 nan 8.150 nan 0.000 0.445 161 L N -0.197 121.032 121.223 0.009 0.000 1.970 161 L HA -0.096 4.248 4.340 0.007 0.000 0.212 161 L C 2.723 179.597 176.870 0.007 0.000 1.071 161 L CA 2.463 57.308 54.840 0.008 0.000 0.751 161 L CB -0.942 41.122 42.059 0.009 0.000 0.889 161 L HN 0.342 nan 8.230 nan 0.000 0.432 162 A N -0.396 122.429 122.820 0.009 0.000 1.908 162 A HA -0.208 4.116 4.320 0.007 0.000 0.218 162 A C 2.275 179.860 177.584 0.001 0.000 1.181 162 A CA 2.221 54.263 52.037 0.008 0.000 0.627 162 A CB -0.976 18.030 19.000 0.010 0.000 0.818 162 A HN 0.558 nan 8.150 nan 0.000 0.445 163 I N -0.979 119.589 120.570 -0.003 0.000 2.142 163 I HA -0.301 3.873 4.170 0.007 0.000 0.240 163 I C 2.755 178.860 176.117 -0.020 0.000 1.078 163 I CA 1.921 63.213 61.300 -0.014 0.000 1.343 163 I CB -0.287 37.705 38.000 -0.013 0.000 1.046 163 I HN 0.484 nan 8.210 nan 0.000 0.405 164 M N 0.595 120.187 119.600 -0.012 0.000 2.067 164 M HA -0.255 4.229 4.480 0.007 0.000 0.260 164 M C 2.292 178.582 176.300 -0.016 0.000 1.069 164 M CA 2.109 57.401 55.300 -0.013 0.000 1.117 164 M CB -0.197 32.402 32.600 -0.003 0.000 1.334 164 M HN 0.130 nan 8.290 nan 0.000 0.407 165 E N 0.970 121.167 120.200 -0.006 0.000 2.051 165 E HA -0.193 4.161 4.350 0.007 0.000 0.192 165 E C 1.559 178.153 176.600 -0.011 0.000 0.991 165 E CA 2.020 58.420 56.400 -0.001 0.000 0.799 165 E CB -0.485 29.223 29.700 0.013 0.000 0.748 165 E HN 0.568 nan 8.360 nan 0.000 0.449 166 N N -0.093 118.602 118.700 -0.009 0.000 2.142 166 N HA -0.128 4.616 4.740 0.007 0.000 0.186 166 N C 1.686 177.158 175.510 -0.064 0.000 1.023 166 N CA 1.424 54.468 53.050 -0.009 0.000 0.852 166 N CB -0.248 38.240 38.487 0.003 0.000 0.998 166 N HN 0.311 nan 8.380 nan 0.000 0.424 167 A N 1.112 123.884 122.820 -0.080 0.000 1.969 167 A HA -0.149 4.175 4.320 0.007 0.000 0.218 167 A C 2.062 179.541 177.584 -0.175 0.000 1.169 167 A CA 1.488 53.447 52.037 -0.129 0.000 0.635 167 A CB -0.640 18.295 19.000 -0.108 0.000 0.810 167 A HN 0.327 nan 8.150 nan 0.000 0.445 168 N N -0.615 118.004 118.700 -0.135 0.000 2.171 168 N HA -0.101 4.643 4.740 0.007 0.000 0.184 168 N C 1.499 176.858 175.510 -0.251 0.000 1.021 168 N CA 1.354 54.301 53.050 -0.172 0.000 0.854 168 N CB -0.197 38.262 38.487 -0.047 0.000 0.994 168 N HN 0.121 nan 8.380 nan 0.000 0.426 169 V N 0.389 120.199 119.914 -0.175 0.000 2.515 169 V HA -0.070 4.054 4.120 0.007 0.000 0.250 169 V C 1.969 177.801 176.094 -0.436 0.000 1.058 169 V CA 1.178 63.351 62.300 -0.211 0.000 1.064 169 V CB -0.324 31.476 31.823 -0.039 0.000 0.675 169 V HN 0.358 nan 8.190 nan 0.000 0.461 170 L N -0.232 120.762 121.223 -0.382 0.000 2.056 170 L HA -0.071 4.273 4.340 0.007 0.000 0.207 170 L C 2.714 179.393 176.870 -0.318 0.000 1.078 170 L CA 1.515 56.117 54.840 -0.396 0.000 0.749 170 L CB -0.723 41.187 42.059 -0.249 0.000 0.901 170 L HN 0.408 nan 8.230 nan 0.000 0.433 171 A N -0.407 122.171 122.820 -0.403 0.000 1.933 171 A HA -0.168 4.156 4.320 0.007 0.000 0.218 171 A C 2.351 179.646 177.584 -0.483 0.000 1.175 171 A CA 1.109 52.854 52.037 -0.487 0.000 0.628 171 A CB -0.337 18.208 19.000 -0.758 0.000 0.814 171 A HN 0.223 nan 8.150 nan 0.000 0.444 172 R N -1.237 118.969 120.500 -0.489 0.000 2.070 172 R HA -0.162 4.182 4.340 0.007 0.000 0.233 172 R C 2.129 178.293 176.300 -0.227 0.000 1.137 172 R CA 1.874 57.812 56.100 -0.270 0.000 0.945 172 R CB -1.263 28.920 30.300 -0.194 0.000 0.845 172 R HN 0.792 nan 8.270 nan 0.000 0.430 173 Y N 1.032 121.030 120.300 -0.503 0.000 2.165 173 Y HA -0.177 4.377 4.550 0.006 0.000 0.286 173 Y C 2.119 177.877 175.900 -0.237 0.000 1.155 173 Y CA 1.488 59.299 58.100 -0.481 0.000 1.164 173 Y CB -0.495 37.355 38.460 -1.017 0.000 0.978 173 Y HN 0.052 nan 8.280 nan 0.000 0.513 174 A N -0.466 121.979 122.820 -0.625 0.000 1.933 174 A HA -0.177 4.147 4.320 0.007 0.000 0.218 174 A C 2.515 179.912 177.584 -0.311 0.000 1.175 174 A CA 1.853 53.540 52.037 -0.583 0.000 0.628 174 A CB -1.367 17.436 19.000 -0.328 0.000 0.814 174 A HN 0.556 nan 8.150 nan 0.000 0.444 175 S N -0.458 115.126 115.700 -0.193 0.000 2.355 175 S HA -0.068 4.406 4.470 0.007 0.000 0.222 175 S C 1.891 176.452 174.600 -0.065 0.000 1.031 175 S CA 1.244 59.402 58.200 -0.070 0.000 0.993 175 S CB -0.466 62.741 63.200 0.012 0.000 0.859 175 S HN 0.494 nan 8.310 nan 0.000 0.453 176 I N 0.953 121.475 120.570 -0.081 0.000 2.361 176 I HA -0.204 3.970 4.170 0.007 0.000 0.251 176 I C 2.395 178.488 176.117 -0.039 0.000 1.133 176 I CA 0.742 62.023 61.300 -0.032 0.000 1.413 176 I CB -0.497 37.508 38.000 0.008 0.000 1.073 176 I HN 0.440 nan 8.210 nan 0.000 0.424 177 C N 0.239 119.465 119.300 -0.123 0.000 2.489 177 C HA -0.125 4.339 4.460 0.007 0.000 0.279 177 C C 2.788 177.752 174.990 -0.043 0.000 1.266 177 C CA 0.542 59.505 59.018 -0.091 0.000 1.707 177 C CB -0.982 26.622 27.740 -0.226 0.000 2.059 177 C HN 0.498 nan 8.230 nan 0.000 0.481 178 Q N 0.183 119.947 119.800 -0.060 0.000 2.234 178 Q HA -0.216 4.128 4.340 0.007 0.000 0.206 178 Q C 2.275 178.279 176.000 0.007 0.000 0.980 178 Q CA 1.102 56.903 55.803 -0.002 0.000 0.869 178 Q CB -0.227 28.524 28.738 0.023 0.000 0.912 178 Q HN 0.676 nan 8.270 nan 0.000 0.436 179 Q N 0.433 120.232 119.800 -0.001 0.000 2.119 179 Q HA -0.076 4.267 4.340 0.007 0.000 0.201 179 Q C 0.702 176.708 176.000 0.011 0.000 0.972 179 Q CA 1.160 56.966 55.803 0.005 0.000 0.847 179 Q CB -0.084 28.658 28.738 0.007 0.000 0.903 179 Q HN 0.419 nan 8.270 nan 0.000 0.433 180 N N -0.712 117.999 118.700 0.018 0.000 2.276 180 N HA 0.190 4.934 4.740 0.007 0.000 0.212 180 N C 0.409 175.943 175.510 0.040 0.000 1.127 180 N CA 0.529 53.597 53.050 0.030 0.000 0.834 180 N CB 0.770 39.281 38.487 0.040 0.000 1.014 180 N HN 0.309 nan 8.380 nan 0.000 0.491 181 G N 0.324 109.146 108.800 0.037 0.000 2.155 181 G HA2 -0.283 3.681 3.960 0.007 0.000 0.257 181 G HA3 -0.283 3.681 3.960 0.007 0.000 0.257 181 G C -0.161 174.779 174.900 0.067 0.000 0.983 181 G CA -0.008 45.121 45.100 0.048 0.000 0.676 181 G HN 0.238 nan 8.290 nan 0.000 0.528 182 I N 0.687 121.297 120.570 0.067 0.000 2.354 182 I HA 0.426 4.600 4.170 0.007 0.000 0.292 182 I C 0.727 176.892 176.117 0.080 0.000 0.989 182 I CA -0.827 60.528 61.300 0.090 0.000 1.188 182 I CB 1.971 40.031 38.000 0.101 0.000 1.342 182 I HN -0.069 nan 8.210 nan 0.000 0.457 183 V N 9.508 129.497 119.914 0.126 0.000 2.479 183 V HA 0.197 4.321 4.120 0.007 0.000 0.281 183 V C -1.940 174.221 176.094 0.112 0.000 1.031 183 V CA -1.067 61.292 62.300 0.098 0.000 1.038 183 V CB 0.488 32.363 31.823 0.086 0.000 0.981 183 V HN 0.588 nan 8.190 nan 0.000 0.478 184 P HA 0.386 nan 4.420 nan 0.000 0.293 184 P C -0.622 176.759 177.300 0.134 0.000 1.300 184 P CA -0.377 62.717 63.100 -0.010 0.000 0.792 184 P CB 1.238 32.648 31.700 -0.483 0.000 0.925 185 I N 3.976 124.733 120.570 0.312 0.000 2.301 185 I HA 0.125 4.299 4.170 0.007 0.000 0.292 185 I C 0.380 176.646 176.117 0.249 0.000 1.046 185 I CA -0.848 60.574 61.300 0.202 0.000 1.282 185 I CB 1.257 39.377 38.000 0.200 0.000 1.409 185 I HN 0.030 nan 8.210 nan 0.000 0.484 186 V N 7.157 127.147 119.914 0.127 0.000 2.427 186 V HA 0.075 4.199 4.120 0.007 0.000 0.268 186 V C 0.336 176.439 176.094 0.016 0.000 1.046 186 V CA -0.194 62.153 62.300 0.079 0.000 0.970 186 V CB 0.851 32.639 31.823 -0.059 0.000 1.001 186 V HN 0.717 nan 8.190 nan 0.000 0.476 187 Q N 7.350 127.168 119.800 0.031 0.000 2.571 187 Q HA 0.347 4.691 4.340 0.007 0.000 0.243 187 Q C -2.516 173.491 176.000 0.011 0.000 1.055 187 Q CA -1.730 54.085 55.803 0.021 0.000 0.815 187 Q CB 1.635 30.401 28.738 0.048 0.000 1.151 187 Q HN 0.524 nan 8.270 nan 0.000 0.519 188 P HA 0.120 nan 4.420 nan 0.000 0.219 188 P C -1.040 176.255 177.300 -0.010 0.000 1.847 188 P CA -0.212 62.873 63.100 -0.025 0.000 1.059 188 P CB 0.117 31.780 31.700 -0.061 0.000 1.900 189 E N 2.737 122.941 120.200 0.007 0.000 2.220 189 E HA 0.127 4.481 4.350 0.007 0.000 0.272 189 E C -0.523 176.079 176.600 0.005 0.000 1.099 189 E CA -0.339 56.069 56.400 0.014 0.000 0.907 189 E CB 0.170 29.883 29.700 0.022 0.000 1.022 189 E HN 0.322 nan 8.360 nan 0.000 0.428 190 I N 6.339 126.912 120.570 0.004 0.000 2.315 190 I HA 0.141 4.315 4.170 0.007 0.000 0.291 190 I C 0.248 176.360 176.117 -0.008 0.000 1.006 190 I CA -0.628 60.666 61.300 -0.010 0.000 1.265 190 I CB 0.810 38.799 38.000 -0.018 0.000 1.387 190 I HN 0.422 nan 8.210 nan 0.000 0.475 191 L N 8.469 129.681 121.223 -0.019 0.000 2.456 191 L HA 0.173 4.517 4.340 0.007 0.000 0.272 191 L C -1.225 175.626 176.870 -0.032 0.000 1.189 191 L CA -1.176 53.644 54.840 -0.033 0.000 0.846 191 L CB 0.249 42.286 42.059 -0.036 0.000 1.111 191 L HN 0.466 nan 8.230 nan 0.000 0.475 192 P HA 0.063 nan 4.420 nan 0.000 0.255 192 P C -0.510 176.600 177.300 -0.317 0.000 1.301 192 P CA -0.135 62.831 63.100 -0.223 0.000 0.817 192 P CB 0.043 31.446 31.700 -0.494 0.000 1.259 193 D N 0.506 120.813 120.400 -0.156 0.000 2.372 193 D HA 0.462 5.106 4.640 0.007 0.000 0.243 193 D C 1.160 177.446 176.300 -0.024 0.000 1.121 193 D CA 1.079 55.006 54.000 -0.121 0.000 0.898 193 D CB 0.312 41.070 40.800 -0.069 0.000 1.202 193 D HN 0.179 nan 8.370 nan 0.000 0.428 194 G N 1.179 109.917 108.800 -0.103 0.000 2.541 194 G HA2 -0.097 3.867 3.960 0.007 0.000 0.686 194 G HA3 -0.097 3.867 3.960 0.007 0.000 0.686 194 G C -0.364 174.395 174.900 -0.235 0.000 1.286 194 G CA -0.232 44.824 45.100 -0.074 0.000 0.894 194 G HN 0.626 nan 8.290 nan 0.000 0.575 195 D N -0.457 119.847 120.400 -0.159 0.000 2.388 195 D HA 0.019 4.663 4.640 0.007 0.000 0.221 195 D C 0.905 177.123 176.300 -0.137 0.000 1.133 195 D CA 0.163 54.051 54.000 -0.187 0.000 0.831 195 D CB -0.526 40.203 40.800 -0.118 0.000 0.962 195 D HN 0.873 nan 8.370 nan 0.000 0.502 196 H N 0.579 119.622 119.070 -0.045 0.000 2.836 196 H HA 0.157 4.716 4.556 0.006 0.000 0.368 196 H C -0.155 175.179 175.328 0.009 0.000 1.164 196 H CA -0.088 55.947 56.048 -0.022 0.000 1.425 196 H CB 0.641 30.386 29.762 -0.029 0.000 1.414 196 H HN 0.024 nan 8.280 nan 0.000 0.614 197 D N 1.610 122.116 120.400 0.178 0.000 2.466 197 D HA -0.005 4.639 4.640 0.007 0.000 0.262 197 D C 1.413 177.791 176.300 0.130 0.000 1.177 197 D CA -0.885 53.219 54.000 0.173 0.000 1.035 197 D CB 0.940 41.870 40.800 0.217 0.000 1.105 197 D HN 0.476 nan 8.370 nan 0.000 0.551 198 L N -0.046 121.126 121.223 -0.085 0.000 2.012 198 L HA -0.188 4.156 4.340 0.007 0.000 0.210 198 L C 1.851 178.674 176.870 -0.079 0.000 1.073 198 L CA 1.925 56.601 54.840 -0.273 0.000 0.748 198 L CB -0.649 40.872 42.059 -0.897 0.000 0.891 198 L HN 0.261 nan 8.230 nan 0.000 0.431 199 K N -0.082 120.311 120.400 -0.012 0.000 2.103 199 K HA -0.213 4.111 4.320 0.007 0.000 0.207 199 K C 2.231 178.869 176.600 0.063 0.000 1.048 199 K CA 1.790 58.100 56.287 0.038 0.000 0.930 199 K CB -0.540 31.995 32.500 0.057 0.000 0.716 199 K HN 0.457 nan 8.250 nan 0.000 0.444 200 R N 0.748 121.282 120.500 0.056 0.000 2.066 200 R HA -0.094 4.250 4.340 0.007 0.000 0.232 200 R C 2.499 178.811 176.300 0.021 0.000 1.131 200 R CA 1.836 57.956 56.100 0.033 0.000 0.955 200 R CB -1.101 29.209 30.300 0.018 0.000 0.851 200 R HN 0.215 nan 8.270 nan 0.000 0.432 201 C N 0.846 120.143 119.300 -0.004 0.000 2.413 201 C HA -0.103 4.361 4.460 0.007 0.000 0.277 201 C C 2.827 177.824 174.990 0.011 0.000 1.265 201 C CA 1.532 60.524 59.018 -0.043 0.000 1.752 201 C CB -0.968 26.800 27.740 0.046 0.000 1.998 201 C HN 0.757 nan 8.230 nan 0.000 0.489 202 Q N -1.535 118.289 119.800 0.040 0.000 2.079 202 Q HA -0.239 4.105 4.340 0.007 0.000 0.200 202 Q C 2.103 178.145 176.000 0.069 0.000 0.974 202 Q CA 2.058 57.890 55.803 0.048 0.000 0.840 202 Q CB -0.533 28.235 28.738 0.050 0.000 0.898 202 Q HN 0.847 nan 8.270 nan 0.000 0.430 203 Y N 0.397 120.686 120.300 -0.019 0.000 2.089 203 Y HA -0.252 4.301 4.550 0.006 0.000 0.282 203 Y C 2.094 177.980 175.900 -0.022 0.000 1.139 203 Y CA 1.906 59.997 58.100 -0.015 0.000 1.123 203 Y CB -0.368 38.083 38.460 -0.015 0.000 0.980 203 Y HN -0.041 nan 8.280 nan 0.000 0.493 204 V N -0.519 119.453 119.914 0.096 0.000 2.407 204 V HA -0.334 3.790 4.120 0.007 0.000 0.248 204 V C 2.264 178.319 176.094 -0.065 0.000 1.055 204 V CA 2.351 64.648 62.300 -0.004 0.000 1.049 204 V CB -1.172 30.653 31.823 0.003 0.000 0.662 204 V HN 0.496 nan 8.190 nan 0.000 0.455 205 T N -0.181 114.347 114.554 -0.042 0.000 2.684 205 T HA -0.241 4.113 4.350 0.007 0.000 0.267 205 T C 1.804 176.470 174.700 -0.056 0.000 1.036 205 T CA 1.918 63.997 62.100 -0.034 0.000 1.148 205 T CB -0.274 68.592 68.868 -0.003 0.000 0.863 205 T HN 0.630 nan 8.240 nan 0.000 0.436 206 E N 0.476 120.622 120.200 -0.090 0.000 2.110 206 E HA -0.115 4.239 4.350 0.007 0.000 0.193 206 E C 2.341 178.858 176.600 -0.138 0.000 0.988 206 E CA 0.735 57.069 56.400 -0.110 0.000 0.804 206 E CB 0.020 29.634 29.700 -0.144 0.000 0.745 206 E HN 0.255 nan 8.360 nan 0.000 0.458 207 K N 0.459 120.736 120.400 -0.206 0.000 2.217 207 K HA -0.023 4.301 4.320 0.007 0.000 0.202 207 K C 2.127 178.674 176.600 -0.090 0.000 1.051 207 K CA 0.476 56.659 56.287 -0.174 0.000 0.952 207 K CB -0.206 32.160 32.500 -0.224 0.000 0.736 207 K HN 0.057 nan 8.250 nan 0.000 0.453 208 V N 1.769 121.639 119.914 -0.073 0.000 2.302 208 V HA -0.156 3.968 4.120 0.007 0.000 0.243 208 V C 2.405 178.473 176.094 -0.043 0.000 1.036 208 V CA 1.215 63.484 62.300 -0.052 0.000 1.020 208 V CB -0.478 31.317 31.823 -0.046 0.000 0.657 208 V HN 0.126 nan 8.190 nan 0.000 0.453 209 L N 0.391 121.601 121.223 -0.022 0.000 2.079 209 L HA -0.193 4.151 4.340 0.007 0.000 0.210 209 L C 2.745 179.672 176.870 0.096 0.000 1.081 209 L CA 1.651 56.514 54.840 0.038 0.000 0.752 209 L CB -0.937 41.161 42.059 0.066 0.000 0.896 209 L HN 0.376 nan 8.230 nan 0.000 0.433 210 A N 0.225 123.069 122.820 0.040 0.000 1.877 210 A HA -0.168 4.156 4.320 0.007 0.000 0.216 210 A C 2.564 180.167 177.584 0.032 0.000 1.186 210 A CA 1.833 53.897 52.037 0.046 0.000 0.620 210 A CB -0.727 18.270 19.000 -0.006 0.000 0.822 210 A HN 0.400 nan 8.150 nan 0.000 0.443 211 A N -0.745 122.069 122.820 -0.010 0.000 1.933 211 A HA 0.036 4.360 4.320 0.007 0.000 0.218 211 A C 2.242 179.795 177.584 -0.052 0.000 1.175 211 A CA 1.685 53.707 52.037 -0.024 0.000 0.628 211 A CB -0.878 18.101 19.000 -0.035 0.000 0.814 211 A HN 0.358 nan 8.150 nan 0.000 0.444 212 V N -1.492 118.365 119.914 -0.095 0.000 2.261 212 V HA -0.290 3.834 4.120 0.007 0.000 0.246 212 V C 2.344 178.263 176.094 -0.291 0.000 1.047 212 V CA 2.088 64.254 62.300 -0.223 0.000 1.015 212 V CB -0.938 30.690 31.823 -0.324 0.000 0.642 212 V HN 0.698 nan 8.190 nan 0.000 0.446 213 Y N -0.001 120.265 120.300 -0.057 0.000 2.352 213 Y HA -0.174 4.381 4.550 0.007 0.000 0.292 213 Y C 2.427 178.311 175.900 -0.028 0.000 1.136 213 Y CA 1.646 59.718 58.100 -0.047 0.000 1.227 213 Y CB -0.162 38.268 38.460 -0.049 0.000 0.991 213 Y HN 0.161 nan 8.280 nan 0.000 0.545 214 K N 0.871 121.318 120.400 0.077 0.000 2.097 214 K HA -0.072 4.252 4.320 0.007 0.000 0.205 214 K C 2.093 178.706 176.600 0.023 0.000 1.050 214 K CA 1.318 57.635 56.287 0.050 0.000 0.938 214 K CB -0.546 31.972 32.500 0.031 0.000 0.718 214 K HN 0.157 nan 8.250 nan 0.000 0.442 215 A N 0.798 123.608 122.820 -0.015 0.000 1.877 215 A HA -0.081 4.243 4.320 0.007 0.000 0.216 215 A C 2.228 179.804 177.584 -0.012 0.000 1.186 215 A CA 1.565 53.591 52.037 -0.019 0.000 0.620 215 A CB -0.737 18.203 19.000 -0.100 0.000 0.822 215 A HN 0.314 nan 8.150 nan 0.000 0.443 216 L N -0.590 120.586 121.223 -0.079 0.000 2.083 216 L HA -0.172 4.172 4.340 0.007 0.000 0.209 216 L C 2.923 179.811 176.870 0.031 0.000 1.083 216 L CA 1.461 56.267 54.840 -0.056 0.000 0.752 216 L CB -0.452 41.553 42.059 -0.090 0.000 0.899 216 L HN 0.527 nan 8.230 nan 0.000 0.433 217 S N -0.096 115.634 115.700 0.049 0.000 2.348 217 S HA -0.205 4.269 4.470 0.007 0.000 0.221 217 S C 1.624 176.217 174.600 -0.013 0.000 1.033 217 S CA 1.690 59.925 58.200 0.060 0.000 1.010 217 S CB -0.191 63.051 63.200 0.069 0.000 0.891 217 S HN 0.417 nan 8.310 nan 0.000 0.442 218 D N 0.506 120.882 120.400 -0.041 0.000 2.149 218 D HA -0.097 4.547 4.640 0.007 0.000 0.198 218 D C 1.463 177.469 176.300 -0.489 0.000 0.990 218 D CA 1.159 55.052 54.000 -0.178 0.000 0.839 218 D CB -0.604 40.151 40.800 -0.076 0.000 0.948 218 D HN 0.636 nan 8.370 nan 0.000 0.460 219 H N -0.110 118.754 119.070 -0.343 0.000 2.539 219 H HA 0.013 4.573 4.556 0.007 0.000 0.267 219 H C -0.003 175.174 175.328 -0.251 0.000 0.982 219 H CA 0.306 56.154 56.048 -0.333 0.000 1.146 219 H CB 0.136 29.802 29.762 -0.160 0.000 1.382 219 H HN 0.289 nan 8.280 nan 0.000 0.577 220 H N -0.771 118.359 119.070 0.100 0.000 2.826 220 H HA -0.140 4.420 4.556 0.006 0.000 0.306 220 H C 0.138 175.521 175.328 0.091 0.000 1.235 220 H CA 0.354 56.450 56.048 0.079 0.000 1.150 220 H CB -2.235 27.562 29.762 0.057 0.000 1.409 220 H HN 0.281 nan 8.280 nan 0.000 0.420 221 I N 0.459 121.125 120.570 0.160 0.000 2.474 221 I HA -0.022 4.152 4.170 0.007 0.000 0.287 221 I C 1.204 177.433 176.117 0.186 0.000 1.048 221 I CA -0.473 60.904 61.300 0.129 0.000 1.383 221 I CB 0.044 38.068 38.000 0.041 0.000 1.412 221 I HN 0.113 nan 8.210 nan 0.000 0.531 222 Y N 6.368 126.691 120.300 0.038 0.000 2.613 222 Y HA 0.202 4.757 4.550 0.008 0.000 0.354 222 Y C 0.877 176.799 175.900 0.038 0.000 1.063 222 Y CA -0.207 57.917 58.100 0.040 0.000 1.384 222 Y CB 0.311 38.789 38.460 0.029 0.000 1.199 222 Y HN 0.507 nan 8.280 nan 0.000 0.517 223 L N 3.010 124.170 121.223 -0.106 0.000 2.013 223 L HA -0.274 4.070 4.340 0.007 0.000 0.212 223 L C 1.779 178.454 176.870 -0.325 0.000 1.073 223 L CA 1.865 56.624 54.840 -0.135 0.000 0.753 223 L CB -0.251 41.782 42.059 -0.044 0.000 0.890 223 L HN 0.489 nan 8.230 nan 0.000 0.432 224 E N 0.054 119.866 120.200 -0.647 0.000 2.267 224 E HA -0.141 4.213 4.350 0.007 0.000 0.197 224 E C 1.691 177.981 176.600 -0.517 0.000 0.998 224 E CA 1.050 57.089 56.400 -0.602 0.000 0.830 224 E CB -0.251 29.056 29.700 -0.654 0.000 0.751 224 E HN 0.480 nan 8.360 nan 0.000 0.491 225 G N 0.452 108.904 108.800 -0.579 0.000 3.609 225 G HA2 0.130 4.094 3.960 0.007 0.000 0.280 225 G HA3 0.130 4.094 3.960 0.007 0.000 0.280 225 G C 0.041 174.903 174.900 -0.063 0.000 1.155 225 G CA 0.288 45.333 45.100 -0.093 0.000 0.876 225 G HN 0.234 nan 8.290 nan 0.000 0.535 226 T N -2.450 112.029 114.554 -0.126 0.000 2.804 226 T HA 0.793 5.147 4.350 0.007 0.000 0.290 226 T C -0.949 173.683 174.700 -0.113 0.000 1.099 226 T CA -0.840 61.209 62.100 -0.086 0.000 1.011 226 T CB 2.284 71.116 68.868 -0.060 0.000 1.291 226 T HN -0.033 nan 8.240 nan 0.000 0.523 227 L N 0.398 121.567 121.223 -0.090 0.000 2.466 227 L HA 0.669 5.013 4.340 0.007 0.000 0.258 227 L C -1.639 175.172 176.870 -0.098 0.000 0.973 227 L CA -1.205 53.560 54.840 -0.125 0.000 0.826 227 L CB 2.431 44.396 42.059 -0.157 0.000 1.372 227 L HN 0.673 nan 8.230 nan 0.000 0.409 228 L N 2.652 123.786 121.223 -0.148 0.000 2.305 228 L HA 0.445 4.789 4.340 0.007 0.000 0.284 228 L C -0.398 176.353 176.870 -0.198 0.000 1.013 228 L CA -0.041 54.711 54.840 -0.148 0.000 0.819 228 L CB 1.172 43.134 42.059 -0.162 0.000 1.227 228 L HN 0.519 nan 8.230 nan 0.000 0.417 229 K N 7.584 127.908 120.400 -0.127 0.000 2.459 229 K HA 0.478 4.802 4.320 0.007 0.000 0.218 229 K C -2.659 173.896 176.600 -0.075 0.000 1.067 229 K CA -1.594 54.629 56.287 -0.107 0.000 1.045 229 K CB 0.678 33.164 32.500 -0.023 0.000 1.623 229 K HN 0.437 nan 8.250 nan 0.000 0.509 230 P HA 0.177 nan 4.420 nan 0.000 0.314 230 P C -1.219 176.139 177.300 0.096 0.000 1.306 230 P CA -0.628 62.450 63.100 -0.036 0.000 0.782 230 P CB 0.839 32.488 31.700 -0.084 0.000 1.337 231 N N -0.332 118.447 118.700 0.133 0.000 2.492 231 N HA 0.274 5.018 4.740 0.007 0.000 0.289 231 N C 0.003 175.678 175.510 0.274 0.000 1.133 231 N CA -0.575 52.589 53.050 0.190 0.000 0.961 231 N CB 0.786 39.337 38.487 0.105 0.000 1.186 231 N HN 0.369 nan 8.380 nan 0.000 0.493 232 M N 0.748 120.500 119.600 0.253 0.000 2.241 232 M HA 0.114 4.598 4.480 0.007 0.000 0.335 232 M C -0.146 176.212 176.300 0.098 0.000 1.122 232 M CA -0.581 54.807 55.300 0.145 0.000 1.164 232 M CB 1.127 33.721 32.600 -0.010 0.000 1.459 232 M HN 0.239 nan 8.290 nan 0.000 0.461 233 V N 2.670 122.624 119.914 0.067 0.000 2.427 233 V HA 0.295 4.419 4.120 0.007 0.000 0.268 233 V C 0.436 176.528 176.094 -0.004 0.000 1.046 233 V CA -0.007 62.315 62.300 0.037 0.000 0.970 233 V CB 0.196 32.036 31.823 0.029 0.000 1.001 233 V HN 1.024 nan 8.190 nan 0.000 0.476 234 T N 4.515 119.074 114.554 0.008 0.000 2.778 234 T HA 0.678 5.032 4.350 0.007 0.000 0.293 234 T C -3.121 171.571 174.700 -0.014 0.000 1.144 234 T CA -1.950 60.135 62.100 -0.025 0.000 1.010 234 T CB 2.617 71.507 68.868 0.036 0.000 1.325 234 T HN 0.363 nan 8.240 nan 0.000 0.515 235 P HA 0.415 nan 4.420 nan 0.000 0.280 235 P C 0.369 177.581 177.300 -0.147 0.000 1.272 235 P CA -0.194 62.881 63.100 -0.042 0.000 0.819 235 P CB 0.458 32.189 31.700 0.052 0.000 1.122 236 G N -0.577 107.868 108.800 -0.592 0.000 2.554 236 G HA2 -0.017 3.947 3.960 0.007 0.000 0.238 236 G HA3 -0.017 3.947 3.960 0.007 0.000 0.238 236 G C 0.752 175.486 174.900 -0.276 0.000 1.259 236 G CA -0.196 44.416 45.100 -0.814 0.000 0.843 236 G HN 0.586 nan 8.290 nan 0.000 0.582 237 H N 0.950 119.816 119.070 -0.341 0.000 2.543 237 H HA -0.008 4.551 4.556 0.006 0.000 0.286 237 H C 2.055 176.974 175.328 -0.682 0.000 1.037 237 H CA 0.584 56.431 56.048 -0.334 0.000 1.250 237 H CB 0.422 30.048 29.762 -0.228 0.000 1.373 237 H HN 0.475 nan 8.280 nan 0.000 0.580 238 A N 0.210 122.675 122.820 -0.593 0.000 2.564 238 A HA 0.156 4.480 4.320 0.007 0.000 0.279 238 A C 0.412 177.755 177.584 -0.401 0.000 1.232 238 A CA -0.402 51.066 52.037 -0.947 0.000 0.950 238 A CB -0.254 18.349 19.000 -0.661 0.000 1.138 238 A HN 0.356 nan 8.150 nan 0.000 0.526 239 C N 0.496 119.648 119.300 -0.248 0.000 2.595 239 C HA 0.471 4.935 4.460 0.007 0.000 0.384 239 C C 2.222 177.215 174.990 0.006 0.000 1.289 239 C CA 0.817 59.778 59.018 -0.095 0.000 2.372 239 C CB 0.734 28.442 27.740 -0.054 0.000 2.593 239 C HN 0.675 nan 8.230 nan 0.000 0.639 240 T N 0.313 114.870 114.554 0.004 0.000 3.040 240 T HA 0.058 4.412 4.350 0.007 0.000 0.252 240 T C 0.679 175.385 174.700 0.010 0.000 1.064 240 T CA 0.332 62.443 62.100 0.019 0.000 1.110 240 T CB -0.228 68.600 68.868 -0.066 0.000 0.921 240 T HN 0.807 nan 8.240 nan 0.000 0.480 241 Q N 2.895 122.678 119.800 -0.029 0.000 2.296 241 Q HA 0.185 4.529 4.340 0.007 0.000 0.263 241 Q C -0.412 175.422 176.000 -0.276 0.000 1.026 241 Q CA -0.601 55.094 55.803 -0.179 0.000 0.912 241 Q CB 0.461 29.031 28.738 -0.281 0.000 1.198 241 Q HN 0.520 nan 8.270 nan 0.000 0.407 242 K N 3.106 123.360 120.400 -0.243 0.000 2.322 242 K HA 0.200 4.524 4.320 0.007 0.000 0.283 242 K C -1.260 175.152 176.600 -0.314 0.000 1.042 242 K CA -0.228 55.963 56.287 -0.160 0.000 0.958 242 K CB 0.681 33.134 32.500 -0.079 0.000 0.984 242 K HN 0.369 nan 8.250 nan 0.000 0.473 243 Y N 0.393 120.669 120.300 -0.039 0.000 2.524 243 Y HA 0.201 4.753 4.550 0.003 0.000 0.344 243 Y C 0.445 176.283 175.900 -0.103 0.000 1.012 243 Y CA -0.873 57.199 58.100 -0.047 0.000 1.068 243 Y CB 2.178 40.622 38.460 -0.027 0.000 1.249 243 Y HN 0.799 nan 8.280 nan 0.000 0.468 244 S N 0.166 115.914 115.700 0.079 0.000 2.632 244 S HA 0.140 4.614 4.470 0.007 0.000 0.267 244 S C 0.667 175.234 174.600 -0.055 0.000 1.276 244 S CA -0.592 57.584 58.200 -0.039 0.000 0.998 244 S CB 0.583 63.793 63.200 0.016 0.000 0.953 244 S HN 0.745 nan 8.310 nan 0.000 0.547 245 H N 1.099 120.202 119.070 0.054 0.000 2.387 245 H HA -0.058 4.500 4.556 0.004 0.000 0.299 245 H C 1.793 177.139 175.328 0.030 0.000 1.090 245 H CA 2.029 58.097 56.048 0.035 0.000 1.332 245 H CB -0.289 29.486 29.762 0.021 0.000 1.386 245 H HN 0.748 nan 8.280 nan 0.000 0.516 246 E N 0.904 121.188 120.200 0.140 0.000 2.110 246 E HA -0.130 4.224 4.350 0.007 0.000 0.193 246 E C 2.161 178.805 176.600 0.074 0.000 0.988 246 E CA 0.874 57.329 56.400 0.092 0.000 0.804 246 E CB -0.066 29.679 29.700 0.075 0.000 0.745 246 E HN 0.573 nan 8.360 nan 0.000 0.458 247 E N 0.044 120.292 120.200 0.079 0.000 2.106 247 E HA -0.152 4.202 4.350 0.007 0.000 0.192 247 E C 2.220 178.832 176.600 0.020 0.000 0.984 247 E CA 1.195 57.641 56.400 0.077 0.000 0.806 247 E CB -0.218 29.579 29.700 0.163 0.000 0.750 247 E HN 0.428 nan 8.360 nan 0.000 0.458 248 I N -1.255 119.323 120.570 0.013 0.000 2.500 248 I HA -0.011 4.163 4.170 0.007 0.000 0.252 248 I C 2.238 178.355 176.117 -0.001 0.000 1.142 248 I CA 1.236 62.523 61.300 -0.022 0.000 1.451 248 I CB -0.161 37.833 38.000 -0.009 0.000 1.093 248 I HN -0.112 nan 8.210 nan 0.000 0.430 249 A N 1.167 124.001 122.820 0.024 0.000 1.858 249 A HA -0.166 4.158 4.320 0.007 0.000 0.216 249 A C 2.374 179.982 177.584 0.040 0.000 1.190 249 A CA 2.340 54.389 52.037 0.020 0.000 0.617 249 A CB -0.874 18.148 19.000 0.037 0.000 0.827 249 A HN 0.576 nan 8.150 nan 0.000 0.443 250 M N 0.416 120.044 119.600 0.046 0.000 2.149 250 M HA -0.057 4.427 4.480 0.007 0.000 0.261 250 M C 2.051 178.382 176.300 0.052 0.000 1.064 250 M CA 1.830 57.162 55.300 0.053 0.000 1.102 250 M CB -0.636 31.994 32.600 0.050 0.000 1.369 250 M HN 0.368 nan 8.290 nan 0.000 0.408 251 A N -1.347 121.492 122.820 0.033 0.000 1.897 251 A HA -0.089 4.235 4.320 0.007 0.000 0.215 251 A C 2.183 179.797 177.584 0.050 0.000 1.181 251 A CA 2.064 54.117 52.037 0.027 0.000 0.620 251 A CB -1.291 17.698 19.000 -0.019 0.000 0.821 251 A HN 0.550 nan 8.150 nan 0.000 0.443 252 T N -0.603 113.983 114.554 0.053 0.000 2.643 252 T HA -0.159 4.195 4.350 0.007 0.000 0.264 252 T C 1.903 176.692 174.700 0.148 0.000 1.045 252 T CA 1.709 63.867 62.100 0.096 0.000 1.155 252 T CB -0.725 68.177 68.868 0.057 0.000 0.863 252 T HN 0.211 nan 8.240 nan 0.000 0.420 253 V N 1.256 121.263 119.914 0.156 0.000 2.332 253 V HA -0.234 3.890 4.120 0.007 0.000 0.248 253 V C 2.500 178.708 176.094 0.191 0.000 1.055 253 V CA 2.587 65.015 62.300 0.213 0.000 1.038 253 V CB -1.057 30.876 31.823 0.183 0.000 0.651 253 V HN 0.600 nan 8.190 nan 0.000 0.450 254 T N 0.508 115.138 114.554 0.127 0.000 2.720 254 T HA -0.147 4.207 4.350 0.007 0.000 0.268 254 T C 1.983 176.743 174.700 0.101 0.000 1.037 254 T CA 1.708 63.871 62.100 0.105 0.000 1.144 254 T CB -0.577 68.336 68.868 0.075 0.000 0.864 254 T HN 0.705 nan 8.240 nan 0.000 0.444 255 A N 1.128 124.000 122.820 0.087 0.000 1.902 255 A HA 0.029 4.353 4.320 0.007 0.000 0.217 255 A C 2.295 179.911 177.584 0.054 0.000 1.181 255 A CA 1.148 53.219 52.037 0.058 0.000 0.623 255 A CB -0.770 18.256 19.000 0.045 0.000 0.818 255 A HN 0.480 nan 8.150 nan 0.000 0.443 256 L N -1.257 120.011 121.223 0.075 0.000 2.056 256 L HA -0.157 4.187 4.340 0.007 0.000 0.207 256 L C 2.796 179.766 176.870 0.166 0.000 1.078 256 L CA 1.448 56.277 54.840 -0.017 0.000 0.749 256 L CB -0.493 41.493 42.059 -0.121 0.000 0.901 256 L HN 0.309 nan 8.230 nan 0.000 0.433 257 R N -0.068 120.648 120.500 0.360 0.000 2.152 257 R HA -0.117 4.227 4.340 0.007 0.000 0.232 257 R C 2.273 178.681 176.300 0.179 0.000 1.117 257 R CA 1.090 57.403 56.100 0.355 0.000 0.981 257 R CB -0.168 30.255 30.300 0.206 0.000 0.870 257 R HN 0.335 nan 8.270 nan 0.000 0.451 258 R N -0.729 119.837 120.500 0.110 0.000 2.275 258 R HA 0.000 4.344 4.340 0.007 0.000 0.199 258 R C 1.499 177.815 176.300 0.027 0.000 0.989 258 R CA 1.485 57.618 56.100 0.056 0.000 1.016 258 R CB 0.375 30.697 30.300 0.036 0.000 0.918 258 R HN 0.344 nan 8.270 nan 0.000 0.473 259 T N -4.087 110.475 114.554 0.014 0.000 3.177 259 T HA 0.149 4.503 4.350 0.007 0.000 0.262 259 T C 0.590 175.198 174.700 -0.155 0.000 0.959 259 T CA -0.325 61.758 62.100 -0.029 0.000 0.996 259 T CB 0.059 68.926 68.868 -0.002 0.000 1.185 259 T HN -0.179 nan 8.240 nan 0.000 0.486 260 V N 5.848 125.621 119.914 -0.235 0.000 2.415 260 V HA 0.345 4.469 4.120 0.007 0.000 0.267 260 V C -2.188 173.818 176.094 -0.147 0.000 1.042 260 V CA -1.900 60.077 62.300 -0.539 0.000 1.000 260 V CB 0.178 31.499 31.823 -0.837 0.000 1.015 260 V HN 0.398 nan 8.190 nan 0.000 0.478 261 P HA 0.210 nan 4.420 nan 0.000 0.271 261 P C -2.302 175.122 177.300 0.207 0.000 1.218 261 P CA -1.767 61.321 63.100 -0.020 0.000 0.780 261 P CB 0.764 32.381 31.700 -0.137 0.000 0.901 262 P HA -0.210 nan 4.420 nan 0.000 0.218 262 P C 1.404 178.777 177.300 0.122 0.000 1.146 262 P CA 2.121 65.276 63.100 0.091 0.000 0.820 262 P CB -0.417 31.257 31.700 -0.045 0.000 0.778 263 A N -0.988 121.870 122.820 0.063 0.000 2.067 263 A HA -0.039 4.285 4.320 0.007 0.000 0.219 263 A C 1.018 178.600 177.584 -0.004 0.000 1.158 263 A CA 0.584 52.630 52.037 0.016 0.000 0.661 263 A CB -1.120 17.868 19.000 -0.020 0.000 0.801 263 A HN 0.048 nan 8.150 nan 0.000 0.452 264 V N 1.672 121.604 119.914 0.029 0.000 2.450 264 V HA 0.003 4.127 4.120 0.007 0.000 0.281 264 V C 1.631 177.723 176.094 -0.003 0.000 1.019 264 V CA 0.749 63.024 62.300 -0.043 0.000 1.062 264 V CB 0.171 31.902 31.823 -0.154 0.000 0.979 264 V HN 0.577 nan 8.190 nan 0.000 0.477 265 T N 3.760 118.233 114.554 -0.135 0.000 2.665 265 T HA -0.019 4.335 4.350 0.007 0.000 0.268 265 T C 0.833 175.457 174.700 -0.128 0.000 1.035 265 T CA 1.621 63.580 62.100 -0.236 0.000 1.151 265 T CB -0.079 68.457 68.868 -0.553 0.000 0.862 265 T HN 0.958 nan 8.240 nan 0.000 0.438 266 G N -0.788 107.927 108.800 -0.141 0.000 2.646 266 G HA2 0.518 4.482 3.960 0.007 0.000 0.291 266 G HA3 0.518 4.482 3.960 0.007 0.000 0.291 266 G C -2.065 172.712 174.900 -0.205 0.000 1.445 266 G CA -0.641 44.388 45.100 -0.117 0.000 0.814 266 G HN 0.101 nan 8.290 nan 0.000 0.495 267 V N 1.414 121.188 119.914 -0.234 0.000 2.378 267 V HA 0.578 4.702 4.120 0.007 0.000 0.288 267 V C 0.202 176.045 176.094 -0.419 0.000 1.016 267 V CA -0.509 61.541 62.300 -0.418 0.000 0.840 267 V CB 1.434 32.894 31.823 -0.605 0.000 0.994 267 V HN 1.035 nan 8.190 nan 0.000 0.431 268 T N 2.494 116.830 114.554 -0.363 0.000 2.743 268 T HA 0.656 5.010 4.350 0.007 0.000 0.292 268 T C -0.585 173.983 174.700 -0.221 0.000 0.972 268 T CA -0.371 61.584 62.100 -0.243 0.000 0.967 268 T CB 0.312 69.064 68.868 -0.193 0.000 0.926 268 T HN 0.134 nan 8.240 nan 0.000 0.459 269 F N 2.340 122.294 119.950 0.006 0.000 2.399 269 F HA 0.482 5.016 4.527 0.012 0.000 0.342 269 F C 0.607 176.535 175.800 0.213 0.000 1.106 269 F CA -1.152 56.908 58.000 0.099 0.000 1.196 269 F CB 0.761 39.849 39.000 0.147 0.000 1.163 269 F HN 0.423 nan 8.300 nan 0.000 0.547 270 L N 1.831 123.322 121.223 0.445 0.000 2.399 270 L HA 0.244 4.588 4.340 0.007 0.000 0.266 270 L C 1.207 178.319 176.870 0.404 0.000 1.114 270 L CA -0.084 54.986 54.840 0.383 0.000 0.804 270 L CB 1.349 43.542 42.059 0.223 0.000 1.146 270 L HN 0.711 nan 8.230 nan 0.000 0.451 271 S N 1.096 116.945 115.700 0.248 0.000 2.355 271 S HA -0.042 4.432 4.470 0.007 0.000 0.222 271 S C 1.260 175.869 174.600 0.016 0.000 1.031 271 S CA 0.802 58.952 58.200 -0.085 0.000 0.993 271 S CB -0.281 62.771 63.200 -0.247 0.000 0.859 271 S HN 1.067 nan 8.310 nan 0.000 0.453 272 G N 0.748 109.588 108.800 0.067 0.000 2.256 272 G HA2 0.092 4.056 3.960 0.007 0.000 0.272 272 G HA3 0.092 4.056 3.960 0.007 0.000 0.272 272 G C 0.811 175.783 174.900 0.120 0.000 1.076 272 G CA 0.279 45.430 45.100 0.085 0.000 0.882 272 G HN 1.475 nan 8.290 nan 0.000 0.497 273 G N -1.722 107.130 108.800 0.087 0.000 2.160 273 G HA2 -0.248 3.716 3.960 0.007 0.000 0.251 273 G HA3 -0.248 3.716 3.960 0.007 0.000 0.251 273 G C 0.292 175.220 174.900 0.048 0.000 1.008 273 G CA 1.090 46.254 45.100 0.108 0.000 0.724 273 G HN 1.154 nan 8.290 nan 0.000 0.514 274 Q N 0.489 120.287 119.800 -0.003 0.000 2.230 274 Q HA 0.543 4.887 4.340 0.007 0.000 0.248 274 Q C 0.943 176.898 176.000 -0.075 0.000 0.915 274 Q CA 0.097 55.876 55.803 -0.040 0.000 0.900 274 Q CB 1.309 30.010 28.738 -0.062 0.000 1.229 274 Q HN 0.630 nan 8.270 nan 0.000 0.439 275 S N 0.908 116.576 115.700 -0.053 0.000 2.584 275 S HA 0.007 4.481 4.470 0.007 0.000 0.270 275 S C 0.746 175.296 174.600 -0.083 0.000 1.346 275 S CA -0.421 57.750 58.200 -0.049 0.000 1.018 275 S CB 0.822 64.010 63.200 -0.021 0.000 0.899 275 S HN 0.684 nan 8.310 nan 0.000 0.542 276 E N 0.681 120.837 120.200 -0.074 0.000 2.086 276 E HA -0.267 4.087 4.350 0.007 0.000 0.200 276 E C 1.849 178.400 176.600 -0.081 0.000 1.012 276 E CA 1.823 58.167 56.400 -0.094 0.000 0.812 276 E CB -0.178 29.494 29.700 -0.048 0.000 0.743 276 E HN 0.838 nan 8.360 nan 0.000 0.453 277 E N 1.017 121.199 120.200 -0.031 0.000 2.047 277 E HA -0.197 4.157 4.350 0.007 0.000 0.191 277 E C 1.874 178.474 176.600 -0.000 0.000 0.987 277 E CA 1.346 57.753 56.400 0.011 0.000 0.799 277 E CB -0.074 29.644 29.700 0.031 0.000 0.752 277 E HN 0.257 nan 8.360 nan 0.000 0.449 278 E N -0.399 119.794 120.200 -0.012 0.000 2.097 278 E HA -0.273 4.081 4.350 0.007 0.000 0.196 278 E C 1.895 178.477 176.600 -0.032 0.000 1.000 278 E CA 1.253 57.655 56.400 0.003 0.000 0.804 278 E CB -0.244 29.474 29.700 0.030 0.000 0.740 278 E HN 0.323 nan 8.360 nan 0.000 0.454 279 A N 0.336 123.100 122.820 -0.092 0.000 1.877 279 A HA -0.173 4.151 4.320 0.007 0.000 0.216 279 A C 2.383 179.970 177.584 0.005 0.000 1.186 279 A CA 1.897 53.851 52.037 -0.138 0.000 0.620 279 A CB -0.584 18.104 19.000 -0.519 0.000 0.822 279 A HN 0.272 nan 8.150 nan 0.000 0.443 280 S N -0.284 115.411 115.700 -0.009 0.000 2.368 280 S HA -0.078 4.396 4.470 0.007 0.000 0.224 280 S C 1.814 176.483 174.600 0.115 0.000 1.029 280 S CA 1.249 59.456 58.200 0.011 0.000 0.988 280 S CB -0.312 62.817 63.200 -0.118 0.000 0.838 280 S HN 0.461 nan 8.310 nan 0.000 0.462 281 I N 2.574 123.174 120.570 0.051 0.000 2.202 281 I HA -0.107 4.067 4.170 0.007 0.000 0.242 281 I C 2.041 178.069 176.117 -0.149 0.000 1.091 281 I CA 1.096 62.334 61.300 -0.104 0.000 1.368 281 I CB -1.611 36.154 38.000 -0.392 0.000 1.058 281 I HN 0.259 nan 8.210 nan 0.000 0.410 282 N N 0.997 119.631 118.700 -0.111 0.000 2.058 282 N HA -0.178 4.566 4.740 0.007 0.000 0.191 282 N C 1.938 177.422 175.510 -0.043 0.000 1.037 282 N CA 1.062 54.092 53.050 -0.033 0.000 0.848 282 N CB -0.643 37.852 38.487 0.014 0.000 1.021 282 N HN 0.188 nan 8.380 nan 0.000 0.422 283 L N 2.418 123.629 121.223 -0.021 0.000 2.013 283 L HA -0.162 4.182 4.340 0.007 0.000 0.212 283 L C 1.906 178.787 176.870 0.018 0.000 1.073 283 L CA 1.723 56.551 54.840 -0.020 0.000 0.753 283 L CB -1.144 40.961 42.059 0.076 0.000 0.890 283 L HN 0.273 nan 8.230 nan 0.000 0.432 284 N N -0.425 118.306 118.700 0.051 0.000 2.069 284 N HA -0.237 4.507 4.740 0.007 0.000 0.191 284 N C 1.768 177.303 175.510 0.041 0.000 1.031 284 N CA 1.690 54.785 53.050 0.074 0.000 0.852 284 N CB -0.024 38.541 38.487 0.129 0.000 1.018 284 N HN 0.520 nan 8.380 nan 0.000 0.423 285 A N 1.448 124.277 122.820 0.015 0.000 1.908 285 A HA -0.099 4.225 4.320 0.007 0.000 0.218 285 A C 2.339 179.940 177.584 0.028 0.000 1.181 285 A CA 1.092 53.143 52.037 0.023 0.000 0.627 285 A CB -0.664 18.359 19.000 0.037 0.000 0.818 285 A HN 0.393 nan 8.150 nan 0.000 0.445 286 I N 0.053 120.627 120.570 0.007 0.000 2.226 286 I HA -0.264 3.910 4.170 0.007 0.000 0.245 286 I C 2.037 178.196 176.117 0.070 0.000 1.100 286 I CA 1.229 62.541 61.300 0.019 0.000 1.374 286 I CB -0.475 37.487 38.000 -0.062 0.000 1.057 286 I HN 0.346 nan 8.210 nan 0.000 0.413 287 N N 0.773 119.516 118.700 0.072 0.000 2.381 287 N HA -0.104 4.640 4.740 0.007 0.000 0.182 287 N C 1.410 176.956 175.510 0.060 0.000 1.025 287 N CA 0.867 53.967 53.050 0.083 0.000 0.888 287 N CB 0.042 38.581 38.487 0.087 0.000 0.965 287 N HN 0.351 nan 8.380 nan 0.000 0.438 288 K N 0.472 120.902 120.400 0.049 0.000 2.404 288 K HA 0.071 4.395 4.320 0.007 0.000 0.194 288 K C 0.229 176.851 176.600 0.037 0.000 1.023 288 K CA -0.206 56.104 56.287 0.038 0.000 1.094 288 K CB -0.252 32.267 32.500 0.031 0.000 0.841 288 K HN 0.065 nan 8.250 nan 0.000 0.523 289 C N 2.824 122.151 119.300 0.046 0.000 2.648 289 C HA 0.117 4.581 4.460 0.007 0.000 0.415 289 C C -1.037 173.975 174.990 0.036 0.000 1.366 289 C CA -1.531 57.514 59.018 0.046 0.000 1.756 289 C CB 0.307 28.084 27.740 0.061 0.000 2.549 289 C HN 0.249 nan 8.230 nan 0.000 0.597 290 P HA -0.091 nan 4.420 nan 0.000 0.218 290 P C 0.247 177.553 177.300 0.010 0.000 1.146 290 P CA 1.017 64.127 63.100 0.017 0.000 0.813 290 P CB -0.053 31.657 31.700 0.017 0.000 0.778 291 L N -0.556 120.678 121.223 0.018 0.000 2.483 291 L HA -0.016 4.328 4.340 0.007 0.000 0.276 291 L C 0.778 177.637 176.870 -0.017 0.000 1.213 291 L CA -0.755 54.090 54.840 0.008 0.000 0.843 291 L CB -0.120 41.958 42.059 0.032 0.000 1.107 291 L HN -0.053 nan 8.230 nan 0.000 0.487 292 L N 3.647 124.838 121.223 -0.052 0.000 2.410 292 L HA 0.147 4.491 4.340 0.007 0.000 0.273 292 L C -0.565 176.186 176.870 -0.198 0.000 1.144 292 L CA 0.249 55.024 54.840 -0.109 0.000 0.863 292 L CB 0.250 42.237 42.059 -0.119 0.000 1.140 292 L HN 0.376 nan 8.230 nan 0.000 0.463 293 K N 7.170 127.430 120.400 -0.234 0.000 2.507 293 K HA 0.435 4.758 4.320 0.007 0.000 0.253 293 K C -1.811 174.469 176.600 -0.533 0.000 0.969 293 K CA -1.109 54.925 56.287 -0.422 0.000 0.908 293 K CB 1.248 33.706 32.500 -0.070 0.000 1.127 293 K HN 0.455 nan 8.250 nan 0.000 0.437 294 P HA -0.030 nan 4.420 nan 0.000 0.245 294 P C -0.720 176.273 177.300 -0.511 0.000 1.206 294 P CA 0.323 63.011 63.100 -0.686 0.000 0.781 294 P CB 0.342 31.610 31.700 -0.720 0.000 0.994 295 W N 0.063 121.341 121.300 -0.037 0.000 2.736 295 W HA 0.703 5.364 4.660 0.003 0.000 0.355 295 W C -0.348 176.147 176.519 -0.041 0.000 1.102 295 W CA -1.619 55.692 57.345 -0.057 0.000 1.164 295 W CB 0.594 30.000 29.460 -0.090 0.000 1.422 295 W HN -0.201 nan 8.180 nan 0.000 0.572 296 A N 2.006 124.956 122.820 0.216 0.000 2.462 296 A HA 0.500 4.824 4.320 0.007 0.000 0.243 296 A C -0.617 177.054 177.584 0.146 0.000 1.076 296 A CA -0.100 52.010 52.037 0.121 0.000 0.773 296 A CB 0.179 19.191 19.000 0.021 0.000 1.010 296 A HN 0.645 nan 8.150 nan 0.000 0.493 297 L N 3.030 124.358 121.223 0.174 0.000 2.366 297 L HA 0.464 4.808 4.340 0.007 0.000 0.266 297 L C 0.357 177.371 176.870 0.240 0.000 1.010 297 L CA -0.132 54.866 54.840 0.264 0.000 0.879 297 L CB 1.372 43.664 42.059 0.390 0.000 1.228 297 L HN 0.904 nan 8.230 nan 0.000 0.439 298 T N 1.486 116.143 114.554 0.171 0.000 2.591 298 T HA 0.671 5.025 4.350 0.007 0.000 0.274 298 T C -1.122 173.677 174.700 0.166 0.000 0.945 298 T CA -0.362 61.824 62.100 0.143 0.000 1.087 298 T CB 1.207 70.039 68.868 -0.060 0.000 1.416 298 T HN 0.211 nan 8.240 nan 0.000 0.514 299 F N -0.070 119.766 119.950 -0.189 0.000 2.541 299 F HA 0.864 5.394 4.527 0.005 0.000 0.331 299 F C 0.101 175.709 175.800 -0.320 0.000 1.057 299 F CA -1.197 56.537 58.000 -0.442 0.000 0.975 299 F CB 1.607 39.990 39.000 -1.028 0.000 1.246 299 F HN 0.372 nan 8.300 nan 0.000 0.484 300 S N 1.426 117.060 115.700 -0.110 0.000 2.680 300 S HA 0.365 4.839 4.470 0.007 0.000 0.140 300 S C -1.541 173.205 174.600 0.244 0.000 1.357 300 S CA -0.352 57.854 58.200 0.011 0.000 1.201 300 S CB -0.648 62.554 63.200 0.004 0.000 1.547 300 S HN 0.673 nan 8.310 nan 0.000 0.411 301 Y N 0.279 120.769 120.300 0.317 0.000 2.403 301 Y HA 0.616 5.168 4.550 0.002 0.000 0.323 301 Y C 1.475 177.476 175.900 0.169 0.000 1.226 301 Y CA -0.629 57.601 58.100 0.216 0.000 1.235 301 Y CB 1.689 40.254 38.460 0.174 0.000 1.248 301 Y HN 0.524 nan 8.280 nan 0.000 0.489 302 G N 0.486 109.465 108.800 0.298 0.000 2.451 302 G HA2 0.002 3.966 3.960 0.007 0.000 0.188 302 G HA3 0.002 3.966 3.960 0.007 0.000 0.188 302 G C 1.135 176.122 174.900 0.145 0.000 1.512 302 G CA -0.208 45.004 45.100 0.186 0.000 0.679 302 G HN 0.576 nan 8.290 nan 0.000 0.640 303 R N 0.526 121.083 120.500 0.095 0.000 2.081 303 R HA 0.022 4.366 4.340 0.007 0.000 0.235 303 R C 2.632 178.951 176.300 0.032 0.000 1.131 303 R CA 1.658 57.795 56.100 0.062 0.000 0.960 303 R CB -0.352 29.968 30.300 0.033 0.000 0.856 303 R HN 0.303 nan 8.270 nan 0.000 0.436 304 A N 0.113 122.910 122.820 -0.038 0.000 2.178 304 A HA -0.077 4.247 4.320 0.007 0.000 0.218 304 A C 1.788 179.373 177.584 0.001 0.000 1.157 304 A CA 1.028 52.985 52.037 -0.134 0.000 0.689 304 A CB -0.143 18.529 19.000 -0.548 0.000 0.787 304 A HN 0.372 nan 8.150 nan 0.000 0.465 305 L N -1.862 119.432 121.223 0.117 0.000 2.672 305 L HA 0.064 4.408 4.340 0.007 0.000 0.236 305 L C 1.941 178.941 176.870 0.217 0.000 1.092 305 L CA 0.708 55.651 54.840 0.172 0.000 0.887 305 L CB 0.153 42.378 42.059 0.277 0.000 1.168 305 L HN 0.647 nan 8.230 nan 0.000 0.502 306 Q N -1.020 118.881 119.800 0.169 0.000 2.139 306 Q HA 0.337 4.681 4.340 0.007 0.000 0.219 306 Q C 1.458 177.552 176.000 0.157 0.000 0.805 306 Q CA 0.458 56.362 55.803 0.169 0.000 1.024 306 Q CB 0.595 29.413 28.738 0.133 0.000 1.163 306 Q HN 0.162 nan 8.270 nan 0.000 0.485 307 A N 1.651 124.539 122.820 0.113 0.000 1.845 307 A HA -0.165 4.159 4.320 0.007 0.000 0.215 307 A C 2.246 179.889 177.584 0.099 0.000 1.195 307 A CA 2.097 54.188 52.037 0.091 0.000 0.616 307 A CB -0.671 18.360 19.000 0.052 0.000 0.832 307 A HN 0.341 nan 8.150 nan 0.000 0.443 308 S N -0.209 115.546 115.700 0.092 0.000 2.368 308 S HA 0.034 4.508 4.470 0.007 0.000 0.224 308 S C 2.328 177.006 174.600 0.130 0.000 1.029 308 S CA 1.062 59.318 58.200 0.094 0.000 0.988 308 S CB -0.521 62.723 63.200 0.074 0.000 0.838 308 S HN 0.801 nan 8.310 nan 0.000 0.462 309 A N 1.630 124.542 122.820 0.153 0.000 1.892 309 A HA -0.122 4.202 4.320 0.007 0.000 0.218 309 A C 2.142 179.877 177.584 0.252 0.000 1.188 309 A CA 1.630 53.774 52.037 0.178 0.000 0.631 309 A CB -0.829 18.263 19.000 0.152 0.000 0.822 309 A HN 0.422 nan 8.150 nan 0.000 0.447 310 L N -0.045 121.340 121.223 0.270 0.000 2.017 310 L HA -0.163 4.181 4.340 0.007 0.000 0.208 310 L C 2.354 179.381 176.870 0.261 0.000 1.073 310 L CA 2.798 57.819 54.840 0.302 0.000 0.745 310 L CB -0.568 41.601 42.059 0.183 0.000 0.894 310 L HN 0.496 nan 8.230 nan 0.000 0.432 311 K N -0.568 119.931 120.400 0.165 0.000 1.991 311 K HA -0.215 4.109 4.320 0.007 0.000 0.212 311 K C 2.038 178.711 176.600 0.122 0.000 1.049 311 K CA 1.674 58.026 56.287 0.108 0.000 0.932 311 K CB -0.467 32.079 32.500 0.077 0.000 0.717 311 K HN 0.424 nan 8.250 nan 0.000 0.441 312 A N 0.894 123.802 122.820 0.147 0.000 1.927 312 A HA -0.234 4.090 4.320 0.007 0.000 0.220 312 A C 1.938 179.641 177.584 0.199 0.000 1.185 312 A CA 1.860 53.985 52.037 0.146 0.000 0.639 312 A CB -1.281 17.808 19.000 0.148 0.000 0.820 312 A HN 0.780 nan 8.150 nan 0.000 0.451 313 W N 0.148 121.486 121.300 0.064 0.000 2.317 313 W HA -0.007 4.657 4.660 0.006 0.000 0.318 313 W C 1.652 178.207 176.519 0.061 0.000 1.227 313 W CA 2.329 59.722 57.345 0.080 0.000 1.269 313 W CB -0.885 28.638 29.460 0.106 0.000 1.155 313 W HN 0.829 nan 8.180 nan 0.000 0.484 314 G N -0.324 108.370 108.800 -0.178 0.000 2.296 314 G HA2 -0.110 3.854 3.960 0.007 0.000 0.282 314 G HA3 -0.110 3.854 3.960 0.007 0.000 0.282 314 G C 1.329 175.783 174.900 -0.743 0.000 1.014 314 G CA 1.270 46.152 45.100 -0.364 0.000 0.812 314 G HN 1.575 nan 8.290 nan 0.000 0.508 315 G N -1.379 106.388 108.800 -1.722 0.000 2.257 315 G HA2 -0.357 3.607 3.960 0.007 0.000 0.267 315 G HA3 -0.357 3.607 3.960 0.007 0.000 0.267 315 G C 0.615 175.005 174.900 -0.850 0.000 0.984 315 G CA 1.179 45.230 45.100 -1.748 0.000 0.626 315 G HN 0.924 nan 8.290 nan 0.000 0.540 316 K N 0.972 121.031 120.400 -0.568 0.000 2.312 316 K HA 0.308 4.632 4.320 0.007 0.000 0.287 316 K C 1.365 178.040 176.600 0.125 0.000 1.062 316 K CA -0.244 55.953 56.287 -0.151 0.000 0.934 316 K CB 1.178 33.620 32.500 -0.097 0.000 1.027 316 K HN 0.358 nan 8.250 nan 0.000 0.478 317 K N 1.712 122.219 120.400 0.178 0.000 2.281 317 K HA -0.179 4.145 4.320 0.007 0.000 0.203 317 K C 1.419 178.177 176.600 0.262 0.000 1.046 317 K CA 1.313 57.771 56.287 0.284 0.000 0.938 317 K CB 0.301 32.809 32.500 0.014 0.000 0.737 317 K HN 0.553 nan 8.250 nan 0.000 0.458 318 E N 0.335 120.630 120.200 0.158 0.000 2.285 318 E HA -0.120 4.234 4.350 0.007 0.000 0.194 318 E C 0.803 177.492 176.600 0.148 0.000 0.997 318 E CA 0.897 57.372 56.400 0.126 0.000 0.845 318 E CB -0.256 29.485 29.700 0.069 0.000 0.782 318 E HN 0.271 nan 8.360 nan 0.000 0.491 319 N N 1.089 119.900 118.700 0.185 0.000 2.461 319 N HA 0.018 4.762 4.740 0.007 0.000 0.188 319 N C 1.543 177.210 175.510 0.262 0.000 1.134 319 N CA 0.052 53.218 53.050 0.194 0.000 0.878 319 N CB -0.105 38.483 38.487 0.169 0.000 0.972 319 N HN 0.096 nan 8.380 nan 0.000 0.456 320 L N 1.355 122.765 121.223 0.310 0.000 2.012 320 L HA -0.375 3.969 4.340 0.007 0.000 0.236 320 L C 1.810 178.765 176.870 0.142 0.000 1.099 320 L CA 2.010 57.004 54.840 0.256 0.000 0.821 320 L CB -0.421 41.795 42.059 0.262 0.000 0.918 320 L HN 0.056 nan 8.230 nan 0.000 0.445 321 K N -0.905 119.565 120.400 0.117 0.000 2.074 321 K HA -0.200 4.124 4.320 0.007 0.000 0.209 321 K C 2.022 178.671 176.600 0.081 0.000 1.048 321 K CA 1.554 57.890 56.287 0.082 0.000 0.926 321 K CB -0.443 32.100 32.500 0.072 0.000 0.713 321 K HN 0.641 nan 8.250 nan 0.000 0.444 322 A N 1.307 124.184 122.820 0.095 0.000 1.873 322 A HA -0.095 4.229 4.320 0.007 0.000 0.215 322 A C 2.358 180.004 177.584 0.103 0.000 1.186 322 A CA 1.756 53.847 52.037 0.089 0.000 0.616 322 A CB -0.683 18.370 19.000 0.088 0.000 0.823 322 A HN 0.345 nan 8.150 nan 0.000 0.442 323 A N -0.447 122.454 122.820 0.136 0.000 1.873 323 A HA -0.283 4.041 4.320 0.007 0.000 0.218 323 A C 2.130 179.778 177.584 0.107 0.000 1.193 323 A CA 1.886 54.015 52.037 0.154 0.000 0.629 323 A CB -0.751 18.390 19.000 0.235 0.000 0.826 323 A HN 0.662 nan 8.150 nan 0.000 0.447 324 Q N -1.290 118.550 119.800 0.066 0.000 2.124 324 Q HA -0.234 4.110 4.340 0.007 0.000 0.202 324 Q C 2.101 178.175 176.000 0.123 0.000 0.977 324 Q CA 1.544 57.381 55.803 0.056 0.000 0.850 324 Q CB -0.177 28.567 28.738 0.011 0.000 0.901 324 Q HN 0.739 nan 8.270 nan 0.000 0.429 325 E N 1.142 121.396 120.200 0.090 0.000 2.110 325 E HA -0.210 4.144 4.350 0.007 0.000 0.193 325 E C 1.691 178.333 176.600 0.070 0.000 0.988 325 E CA 1.203 57.645 56.400 0.071 0.000 0.804 325 E CB 0.026 29.759 29.700 0.056 0.000 0.745 325 E HN 0.206 nan 8.360 nan 0.000 0.458 326 E N -0.352 119.903 120.200 0.090 0.000 2.085 326 E HA -0.220 4.134 4.350 0.007 0.000 0.194 326 E C 2.028 178.681 176.600 0.088 0.000 0.994 326 E CA 1.349 57.798 56.400 0.082 0.000 0.801 326 E CB -0.723 29.037 29.700 0.100 0.000 0.743 326 E HN 0.543 nan 8.360 nan 0.000 0.453 327 Y N 1.449 121.747 120.300 -0.004 0.000 2.097 327 Y HA -0.268 4.287 4.550 0.009 0.000 0.282 327 Y C 2.330 178.216 175.900 -0.024 0.000 1.152 327 Y CA 1.688 59.777 58.100 -0.019 0.000 1.136 327 Y CB -0.319 38.114 38.460 -0.045 0.000 0.975 327 Y HN -0.179 nan 8.280 nan 0.000 0.498 328 V N 1.368 121.175 119.914 -0.179 0.000 2.324 328 V HA -0.384 3.740 4.120 0.007 0.000 0.250 328 V C 2.233 178.194 176.094 -0.221 0.000 1.060 328 V CA 2.513 64.655 62.300 -0.263 0.000 1.042 328 V CB -0.706 31.075 31.823 -0.069 0.000 0.650 328 V HN 0.423 nan 8.190 nan 0.000 0.450 329 K N -0.475 119.849 120.400 -0.127 0.000 2.097 329 K HA -0.119 4.205 4.320 0.007 0.000 0.205 329 K C 2.333 178.838 176.600 -0.159 0.000 1.050 329 K CA 0.923 57.147 56.287 -0.105 0.000 0.938 329 K CB -0.200 32.274 32.500 -0.044 0.000 0.718 329 K HN 0.293 nan 8.250 nan 0.000 0.442 330 R N 0.400 120.793 120.500 -0.178 0.000 2.153 330 R HA 0.056 4.400 4.340 0.007 0.000 0.218 330 R C 2.100 178.219 176.300 -0.302 0.000 1.072 330 R CA 1.007 56.984 56.100 -0.205 0.000 0.990 330 R CB -0.700 29.529 30.300 -0.117 0.000 0.889 330 R HN 0.202 nan 8.270 nan 0.000 0.452 331 A N 1.006 123.610 122.820 -0.359 0.000 1.897 331 A HA -0.018 4.306 4.320 0.007 0.000 0.215 331 A C 2.293 179.739 177.584 -0.230 0.000 1.181 331 A CA 0.831 52.670 52.037 -0.330 0.000 0.620 331 A CB -0.404 18.308 19.000 -0.481 0.000 0.821 331 A HN 0.155 nan 8.150 nan 0.000 0.443 332 L N -0.840 120.253 121.223 -0.216 0.000 2.044 332 L HA -0.136 4.208 4.340 0.007 0.000 0.205 332 L C 3.140 179.874 176.870 -0.227 0.000 1.075 332 L CA 0.942 55.687 54.840 -0.159 0.000 0.747 332 L CB -0.669 41.323 42.059 -0.112 0.000 0.903 332 L HN 0.433 nan 8.230 nan 0.000 0.435 333 A N 0.586 123.204 122.820 -0.336 0.000 1.873 333 A HA -0.254 4.070 4.320 0.007 0.000 0.218 333 A C 2.061 179.203 177.584 -0.736 0.000 1.193 333 A CA 2.180 53.820 52.037 -0.662 0.000 0.629 333 A CB -0.714 17.883 19.000 -0.671 0.000 0.826 333 A HN 0.465 nan 8.150 nan 0.000 0.447 334 N N -0.291 118.062 118.700 -0.577 0.000 2.244 334 N HA -0.112 4.632 4.740 0.007 0.000 0.183 334 N C 2.012 177.346 175.510 -0.293 0.000 1.016 334 N CA 1.314 54.003 53.050 -0.601 0.000 0.866 334 N CB -0.330 37.445 38.487 -1.187 0.000 0.980 334 N HN 0.515 nan 8.380 nan 0.000 0.430 335 S N 1.048 116.665 115.700 -0.139 0.000 2.370 335 S HA -0.013 4.461 4.470 0.007 0.000 0.226 335 S C 1.975 176.589 174.600 0.022 0.000 1.033 335 S CA 0.773 59.005 58.200 0.053 0.000 1.011 335 S CB -0.108 63.105 63.200 0.022 0.000 0.852 335 S HN 0.235 nan 8.310 nan 0.000 0.457 336 L N 0.753 121.953 121.223 -0.039 0.000 2.240 336 L HA 0.065 4.409 4.340 0.007 0.000 0.211 336 L C 2.894 179.802 176.870 0.062 0.000 1.106 336 L CA 0.831 55.688 54.840 0.029 0.000 0.793 336 L CB -0.690 41.417 42.059 0.080 0.000 0.927 336 L HN 0.386 nan 8.230 nan 0.000 0.446 337 A N 0.529 123.341 122.820 -0.013 0.000 1.877 337 A HA -0.267 4.057 4.320 0.007 0.000 0.216 337 A C 2.333 179.963 177.584 0.077 0.000 1.186 337 A CA 1.780 53.842 52.037 0.040 0.000 0.620 337 A CB -1.192 17.763 19.000 -0.075 0.000 0.822 337 A HN 0.692 nan 8.150 nan 0.000 0.443 338 C N -1.507 117.851 119.300 0.097 0.000 2.525 338 C HA 0.221 4.685 4.460 0.007 0.000 0.279 338 C C 1.661 176.713 174.990 0.104 0.000 1.437 338 C CA 0.595 59.697 59.018 0.139 0.000 1.704 338 C CB -1.738 26.124 27.740 0.202 0.000 1.672 338 C HN 0.621 nan 8.230 nan 0.000 0.582 339 Q N -0.094 119.756 119.800 0.085 0.000 2.185 339 Q HA 0.261 4.605 4.340 0.007 0.000 0.234 339 Q C 1.465 177.504 176.000 0.065 0.000 0.819 339 Q CA 0.475 56.319 55.803 0.068 0.000 0.961 339 Q CB 0.876 29.648 28.738 0.056 0.000 1.140 339 Q HN 0.725 nan 8.270 nan 0.000 0.492 340 G N 2.274 111.120 108.800 0.076 0.000 2.176 340 G HA2 -0.304 3.660 3.960 0.007 0.000 0.252 340 G HA3 -0.304 3.660 3.960 0.007 0.000 0.252 340 G C 0.385 175.323 174.900 0.064 0.000 1.024 340 G CA 0.653 45.794 45.100 0.068 0.000 0.755 340 G HN 0.264 nan 8.290 nan 0.000 0.507 341 K N -1.120 119.331 120.400 0.085 0.000 2.438 341 K HA 0.257 4.581 4.320 0.007 0.000 0.205 341 K C 0.193 176.868 176.600 0.126 0.000 1.033 341 K CA -0.558 55.775 56.287 0.078 0.000 1.089 341 K CB 0.852 33.391 32.500 0.064 0.000 0.857 341 K HN 0.369 nan 8.250 nan 0.000 0.522 342 Y N 1.352 121.644 120.300 -0.015 0.000 2.352 342 Y HA 0.322 4.878 4.550 0.011 0.000 0.326 342 Y C -0.608 175.274 175.900 -0.031 0.000 1.166 342 Y CA -0.322 57.762 58.100 -0.026 0.000 1.182 342 Y CB 1.478 39.915 38.460 -0.038 0.000 1.216 342 Y HN -0.161 nan 8.280 nan 0.000 0.474 343 T N 7.278 121.319 114.554 -0.856 0.000 3.237 343 T HA 0.300 4.654 4.350 0.007 0.000 0.319 343 T C -3.028 171.159 174.700 -0.855 0.000 1.037 343 T CA -1.148 60.520 62.100 -0.722 0.000 1.048 343 T CB 1.658 70.351 68.868 -0.291 0.000 1.081 343 T HN 0.403 nan 8.240 nan 0.000 0.455 344 P HA 0.336 nan 4.420 nan 0.000 0.285 344 P C -0.131 177.055 177.300 -0.190 0.000 1.259 344 P CA -0.423 62.464 63.100 -0.356 0.000 0.794 344 P CB 0.957 32.529 31.700 -0.213 0.000 0.940 345 S N 1.719 117.359 115.700 -0.100 0.000 4.117 345 S HA 0.326 4.800 4.470 0.007 0.000 0.191 345 S C 0.907 175.479 174.600 -0.047 0.000 1.308 345 S CA 0.059 58.221 58.200 -0.064 0.000 0.906 345 S CB -1.213 61.968 63.200 -0.031 0.000 1.565 345 S HN 0.701 nan 8.310 nan 0.000 0.439 346 G N 1.027 109.792 108.800 -0.058 0.000 3.356 346 G HA2 0.352 4.316 3.960 0.007 0.000 0.178 346 G HA3 0.352 4.316 3.960 0.007 0.000 0.178 346 G C 0.219 175.098 174.900 -0.036 0.000 1.175 346 G CA -0.057 45.020 45.100 -0.037 0.000 0.840 346 G HN 0.463 nan 8.290 nan 0.000 0.658 347 Q N -1.916 117.867 119.800 -0.029 0.000 2.517 347 Q HA 0.467 4.811 4.340 0.007 0.000 0.188 347 Q C 1.003 176.987 176.000 -0.027 0.000 0.736 347 Q CA 0.490 56.279 55.803 -0.025 0.000 0.834 347 Q CB 0.394 29.124 28.738 -0.013 0.000 1.198 347 Q HN 0.515 nan 8.270 nan 0.000 0.596 348 A N 1.364 124.176 122.820 -0.013 0.000 3.293 348 A HA 0.603 4.927 4.320 0.007 0.000 0.282 348 A C 0.439 178.023 177.584 -0.001 0.000 1.394 348 A CA 0.348 52.383 52.037 -0.003 0.000 1.118 348 A CB -0.691 18.319 19.000 0.017 0.000 1.133 348 A HN 0.640 nan 8.150 nan 0.000 0.627 349 G N 0.167 108.941 108.800 -0.043 0.000 2.801 349 G HA2 0.240 4.204 3.960 0.007 0.000 0.244 349 G HA3 0.240 4.204 3.960 0.007 0.000 0.244 349 G C 0.470 175.358 174.900 -0.019 0.000 1.385 349 G CA -0.230 44.829 45.100 -0.068 0.000 0.894 349 G HN 2.001 nan 8.290 nan 0.000 0.562 350 A N -0.191 122.618 122.820 -0.018 0.000 2.466 350 A HA 0.773 5.096 4.320 0.007 0.000 0.238 350 A C 1.133 178.763 177.584 0.076 0.000 1.074 350 A CA 1.436 53.486 52.037 0.021 0.000 0.774 350 A CB 0.185 19.197 19.000 0.021 0.000 1.015 350 A HN 2.568 nan 8.150 nan 0.000 0.498 351 A N 0.738 123.595 122.820 0.062 0.000 2.621 351 A HA 0.792 5.116 4.320 0.007 0.000 0.267 351 A C 0.623 178.250 177.584 0.071 0.000 1.506 351 A CA 0.058 52.136 52.037 0.067 0.000 0.873 351 A CB -0.030 18.989 19.000 0.033 0.000 1.577 351 A HN 2.194 nan 8.150 nan 0.000 0.536 352 A N -0.943 121.900 122.820 0.038 0.000 2.320 352 A HA 0.713 5.037 4.320 0.007 0.000 0.334 352 A C 0.326 177.921 177.584 0.019 0.000 1.147 352 A CA 0.154 52.207 52.037 0.027 0.000 0.820 352 A CB 0.746 19.747 19.000 0.001 0.000 1.218 352 A HN 1.307 nan 8.150 nan 0.000 0.482 353 S N -0.032 115.679 115.700 0.017 0.000 2.993 353 S HA 0.479 4.953 4.470 0.007 0.000 0.281 353 S C -0.228 174.376 174.600 0.006 0.000 1.033 353 S CA -0.395 57.811 58.200 0.010 0.000 0.950 353 S CB -0.263 62.943 63.200 0.008 0.000 1.349 353 S HN 0.921 nan 8.310 nan 0.000 0.652 354 E N 0.962 121.161 120.200 -0.003 0.000 3.089 354 E HA 0.051 4.405 4.350 0.007 0.000 0.226 354 E C -1.035 175.552 176.600 -0.021 0.000 1.083 354 E CA 0.272 56.662 56.400 -0.017 0.000 0.938 354 E CB -0.776 28.906 29.700 -0.029 0.000 0.942 354 E HN 0.305 nan 8.360 nan 0.000 0.549 355 S N 4.733 120.422 115.700 -0.018 0.000 2.252 355 S HA 0.197 4.671 4.470 0.007 0.000 0.187 355 S C 0.960 175.498 174.600 -0.104 0.000 1.587 355 S CA -0.714 57.490 58.200 0.007 0.000 1.215 355 S CB 0.390 63.642 63.200 0.087 0.000 1.085 355 S HN 0.560 nan 8.310 nan 0.000 0.466 356 L N 0.726 121.735 121.223 -0.356 0.000 2.189 356 L HA -0.139 4.205 4.340 0.007 0.000 0.214 356 L C 1.419 178.101 176.870 -0.314 0.000 1.097 356 L CA 1.572 56.202 54.840 -0.351 0.000 0.764 356 L CB -0.619 41.122 42.059 -0.530 0.000 0.900 356 L HN 0.545 nan 8.230 nan 0.000 0.436 357 F N -0.324 119.655 119.950 0.048 0.000 2.407 357 F HA -0.043 4.487 4.527 0.005 0.000 0.299 357 F C 1.762 177.577 175.800 0.025 0.000 1.097 357 F CA 0.607 58.618 58.000 0.019 0.000 1.422 357 F CB -0.411 38.585 39.000 -0.006 0.000 1.067 357 F HN -0.026 nan 8.300 nan 0.000 0.539 358 I N -0.880 119.785 120.570 0.159 0.000 3.731 358 I HA 0.160 4.334 4.170 0.007 0.000 0.341 358 I C 0.416 176.593 176.117 0.100 0.000 1.532 358 I CA 0.033 61.407 61.300 0.124 0.000 1.163 358 I CB -0.255 37.795 38.000 0.083 0.000 1.339 358 I HN -0.027 nan 8.210 nan 0.000 0.449 359 S N 0.682 116.451 115.700 0.115 0.000 2.705 359 S HA 0.218 4.692 4.470 0.007 0.000 0.280 359 S C 0.660 175.290 174.600 0.051 0.000 1.174 359 S CA -0.625 57.593 58.200 0.031 0.000 0.823 359 S CB 1.065 64.248 63.200 -0.029 0.000 1.162 359 S HN 0.449 nan 8.310 nan 0.000 0.487 360 N N 0.714 119.305 118.700 -0.182 0.000 2.588 360 N HA -0.089 4.655 4.740 0.007 0.000 0.190 360 N C 0.569 175.986 175.510 -0.155 0.000 1.094 360 N CA 1.456 54.373 53.050 -0.222 0.000 0.921 360 N CB -0.726 37.554 38.487 -0.344 0.000 0.959 360 N HN 0.673 nan 8.380 nan 0.000 0.448 361 H N -1.558 117.562 119.070 0.082 0.000 2.539 361 H HA 0.468 5.028 4.556 0.006 0.000 0.269 361 H C 1.197 176.559 175.328 0.056 0.000 0.980 361 H CA 0.363 56.433 56.048 0.037 0.000 1.152 361 H CB 0.534 30.270 29.762 -0.044 0.000 1.407 361 H HN 0.441 nan 8.280 nan 0.000 0.564 362 A N -0.305 122.637 122.820 0.203 0.000 2.348 362 A HA 0.210 4.534 4.320 0.007 0.000 0.224 362 A C -0.268 177.291 177.584 -0.040 0.000 1.227 362 A CA -0.139 51.950 52.037 0.087 0.000 0.885 362 A CB 0.051 19.073 19.000 0.036 0.000 0.933 362 A HN 0.232 nan 8.150 nan 0.000 0.506 363 Y N 0.000 120.316 120.300 0.027 0.000 2.660 363 Y HA 0.000 4.553 4.550 0.006 0.000 0.201 363 Y CA 0.000 58.109 58.100 0.016 0.000 1.940 363 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758