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 1qmi_1_B DATA FIRST_RESID 6 DATA SEQUENCE IALDGAQGEG GGQILRSALS LSXITGQPFT ITSIRAGRAK PGLLRQHLTA DATA SEQUENCE VKAATEICGA TVEGAELGSQ RLLFRPGTVR GGDYRFAIGS AGSCTLVLQT DATA SEQUENCE VLPALWFADG PSRVEVSGGT DNPSAPPADF IRRVLEPLLA KIGIHQQTTL DATA SEQUENCE LRHGFYPAGG GVVATEVSPV ASFNTLQLGE RGNIVQXRGE VLLAGVPRHV DATA SEQUENCE AEREIATLAG SFSLHEQNIH NLPRDQGPGN TVSLEVESEN ITERFFVVGE DATA SEQUENCE KRVSAEVVAA QLVKEVKRYL ASTAAVGEYL ADQLVLPXAL AGAGEFTVAH DATA SEQUENCE PSCHLLTNIA VVERFLPVRF SLIETDGVTR VSIE 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.118 176.117 0.001 0.000 1.063 6 I CA 0.000 61.252 61.300 -0.080 0.000 1.566 6 I CB 0.000 37.855 38.000 -0.243 0.000 1.214 7 A N 7.577 130.378 122.820 -0.031 0.000 2.330 7 A HA 0.975 5.295 4.320 0.000 0.000 0.327 7 A C -1.061 176.519 177.584 -0.008 0.000 1.155 7 A CA -0.442 51.606 52.037 0.018 0.000 0.803 7 A CB 1.129 20.134 19.000 0.008 0.000 1.208 7 A HN 0.616 nan 8.150 nan 0.000 0.477 8 L N 1.905 123.154 121.223 0.044 0.000 2.362 8 L HA 0.447 4.787 4.340 0.000 0.000 0.271 8 L C -0.607 176.283 176.870 0.033 0.000 1.002 8 L CA -0.889 53.961 54.840 0.016 0.000 0.818 8 L CB 2.071 44.142 42.059 0.021 0.000 1.298 8 L HN 0.722 nan 8.230 nan 0.000 0.420 9 D N 1.597 122.002 120.400 0.009 0.000 2.280 9 D HA 0.148 4.788 4.640 0.000 0.000 0.243 9 D C 0.929 177.239 176.300 0.016 0.000 1.129 9 D CA -0.189 53.819 54.000 0.013 0.000 0.848 9 D CB 2.343 43.143 40.800 -0.000 0.000 1.107 9 D HN 0.735 nan 8.370 nan 0.000 0.471 10 G N 2.910 111.728 108.800 0.029 0.000 2.443 10 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 10 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 10 G C 1.204 176.114 174.900 0.017 0.000 1.131 10 G CA 0.748 45.866 45.100 0.030 0.000 0.775 10 G HN 0.584 nan 8.290 nan 0.000 0.547 11 A N 0.003 122.829 122.820 0.009 0.000 2.238 11 A HA 0.272 4.592 4.320 0.000 0.000 0.208 11 A C 1.440 179.020 177.584 -0.008 0.000 1.177 11 A CA 0.428 52.466 52.037 0.002 0.000 0.804 11 A CB -0.289 18.711 19.000 0.001 0.000 0.823 11 A HN 0.577 nan 8.150 nan 0.000 0.482 12 Q N -0.384 119.410 119.800 -0.009 0.000 2.361 12 Q HA 0.410 4.750 4.340 0.000 0.000 0.276 12 Q C 0.827 176.810 176.000 -0.028 0.000 1.022 12 Q CA 0.169 55.961 55.803 -0.018 0.000 0.898 12 Q CB 0.310 29.037 28.738 -0.019 0.000 1.246 12 Q HN 0.973 nan 8.270 nan 0.000 0.410 13 G N 2.379 111.157 108.800 -0.035 0.000 2.583 13 G HA2 -0.376 3.584 3.960 0.000 0.000 0.292 13 G HA3 -0.376 3.584 3.960 0.000 0.000 0.292 13 G C 0.573 175.431 174.900 -0.071 0.000 1.203 13 G CA 0.249 45.317 45.100 -0.053 0.000 0.987 13 G HN 0.770 nan 8.290 nan 0.000 0.554 14 E N 2.184 122.313 120.200 -0.118 0.000 2.209 14 E HA 0.137 4.487 4.350 0.000 0.000 0.196 14 E C 1.633 178.188 176.600 -0.076 0.000 0.993 14 E CA 1.967 58.276 56.400 -0.152 0.000 0.819 14 E CB -0.729 28.774 29.700 -0.328 0.000 0.745 14 E HN 2.153 nan 8.360 nan 0.000 0.477 15 G N -0.308 108.464 108.800 -0.046 0.000 2.859 15 G HA2 0.155 4.115 3.960 0.000 0.000 0.251 15 G HA3 0.155 4.115 3.960 0.000 0.000 0.251 15 G C 0.413 175.318 174.900 0.009 0.000 0.978 15 G CA 0.090 45.182 45.100 -0.015 0.000 1.270 15 G HN 0.538 nan 8.290 nan 0.000 0.601 16 G N -0.081 108.727 108.800 0.014 0.000 2.907 16 G HA2 0.402 4.362 3.960 0.000 0.000 0.242 16 G HA3 0.402 4.362 3.960 0.000 0.000 0.242 16 G C 1.595 176.525 174.900 0.049 0.000 1.448 16 G CA 1.380 46.502 45.100 0.037 0.000 0.911 16 G HN 2.918 nan 8.290 nan 0.000 0.553 17 G N -1.968 106.869 108.800 0.062 0.000 5.005 17 G HA2 -0.194 3.766 3.960 0.000 0.000 0.251 17 G HA3 -0.194 3.766 3.960 0.000 0.000 0.251 17 G C 1.220 176.077 174.900 -0.071 0.000 1.536 17 G CA 1.069 46.178 45.100 0.015 0.000 1.060 17 G HN 1.600 nan 8.290 nan 0.000 0.683 18 Q N 1.171 120.959 119.800 -0.020 0.000 2.172 18 Q HA 0.318 4.658 4.340 0.000 0.000 0.200 18 Q C 2.721 178.691 176.000 -0.050 0.000 0.964 18 Q CA 1.607 57.396 55.803 -0.023 0.000 0.855 18 Q CB -0.297 28.486 28.738 0.076 0.000 0.918 18 Q HN 0.814 nan 8.270 nan 0.000 0.444 19 I N -0.363 120.187 120.570 -0.033 0.000 2.226 19 I HA -0.242 3.928 4.170 0.000 0.000 0.245 19 I C 2.171 178.233 176.117 -0.092 0.000 1.100 19 I CA 0.960 62.230 61.300 -0.050 0.000 1.374 19 I CB -0.521 37.467 38.000 -0.021 0.000 1.057 19 I HN 0.201 nan 8.210 nan 0.000 0.413 20 L N 1.410 122.593 121.223 -0.066 0.000 1.994 20 L HA -0.218 4.122 4.340 0.000 0.000 0.208 20 L C 2.974 179.745 176.870 -0.165 0.000 1.071 20 L CA 1.906 56.705 54.840 -0.069 0.000 0.745 20 L CB -0.357 41.692 42.059 -0.017 0.000 0.892 20 L HN 0.247 nan 8.230 nan 0.000 0.431 21 R N -0.496 119.894 120.500 -0.182 0.000 2.120 21 R HA -0.137 4.203 4.340 0.000 0.000 0.234 21 R C 2.385 178.531 176.300 -0.257 0.000 1.123 21 R CA 1.528 57.494 56.100 -0.222 0.000 0.975 21 R CB -0.396 29.782 30.300 -0.203 0.000 0.866 21 R HN 0.507 nan 8.270 nan 0.000 0.446 22 S N 0.426 115.988 115.700 -0.229 0.000 2.461 22 S HA 0.041 4.511 4.470 0.000 0.000 0.228 22 S C 2.092 176.432 174.600 -0.432 0.000 1.005 22 S CA 0.617 58.663 58.200 -0.258 0.000 0.942 22 S CB 0.183 63.289 63.200 -0.156 0.000 0.776 22 S HN 0.334 nan 8.310 nan 0.000 0.514 23 A N 2.127 124.662 122.820 -0.475 0.000 1.872 23 A HA 0.196 4.516 4.320 0.000 0.000 0.214 23 A C 2.183 179.202 177.584 -0.942 0.000 1.187 23 A CA 1.096 52.641 52.037 -0.820 0.000 0.614 23 A CB -0.682 17.809 19.000 -0.848 0.000 0.826 23 A HN 0.473 nan 8.150 nan 0.000 0.442 24 L N 0.278 121.146 121.223 -0.591 0.000 1.955 24 L HA -0.145 4.195 4.340 0.000 0.000 0.213 24 L C 2.788 179.372 176.870 -0.477 0.000 1.072 24 L CA 2.342 56.852 54.840 -0.549 0.000 0.755 24 L CB -1.746 40.009 42.059 -0.506 0.000 0.888 24 L HN 0.352 nan 8.230 nan 0.000 0.432 25 S N -0.132 115.319 115.700 -0.415 0.000 2.372 25 S HA -0.191 4.279 4.470 0.000 0.000 0.227 25 S C 1.929 176.304 174.600 -0.376 0.000 1.044 25 S CA 1.078 59.070 58.200 -0.348 0.000 1.050 25 S CB -0.354 62.655 63.200 -0.317 0.000 0.901 25 S HN 0.216 nan 8.310 nan 0.000 0.447 26 L N 1.495 122.380 121.223 -0.563 0.000 2.027 26 L HA 0.092 4.432 4.340 0.000 0.000 0.206 26 L C 1.789 178.303 176.870 -0.593 0.000 1.074 26 L CA 1.145 55.568 54.840 -0.694 0.000 0.745 26 L CB -1.629 39.676 42.059 -1.255 0.000 0.898 26 L HN 0.316 nan 8.230 nan 0.000 0.433 30 T N 0.068 114.516 114.554 -0.177 0.000 2.812 30 T HA 0.145 4.495 4.350 0.000 0.000 0.264 30 T C 1.485 176.197 174.700 0.020 0.000 1.042 30 T CA 3.035 65.100 62.100 -0.059 0.000 1.140 30 T CB -0.122 68.766 68.868 0.032 0.000 0.870 30 T HN 0.779 nan 8.240 nan 0.000 0.445 31 G N 0.224 109.065 108.800 0.069 0.000 2.284 31 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 31 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 31 G C 0.047 175.036 174.900 0.149 0.000 1.009 31 G CA 0.050 45.207 45.100 0.095 0.000 0.625 31 G HN 0.615 nan 8.290 nan 0.000 0.501 32 Q N 2.709 122.628 119.800 0.198 0.000 2.244 32 Q HA 0.312 4.652 4.340 0.000 0.000 0.278 32 Q C -1.951 174.274 176.000 0.374 0.000 1.093 32 Q CA -0.810 55.139 55.803 0.245 0.000 0.916 32 Q CB 1.112 30.004 28.738 0.257 0.000 1.159 32 Q HN 0.424 nan 8.270 nan 0.000 0.384 33 P HA 0.224 nan 4.420 nan 0.000 0.277 33 P C -0.926 176.590 177.300 0.360 0.000 1.271 33 P CA -0.128 63.133 63.100 0.268 0.000 0.795 33 P CB 0.622 32.356 31.700 0.056 0.000 1.101 34 F N -3.512 116.567 119.950 0.214 0.000 2.985 34 F HA 0.745 5.272 4.527 0.000 0.000 0.322 34 F C -1.581 174.292 175.800 0.122 0.000 1.187 34 F CA -0.862 57.221 58.000 0.138 0.000 0.910 34 F CB 0.744 39.875 39.000 0.218 0.000 1.411 34 F HN 0.152 nan 8.300 nan 0.000 0.492 35 T N 3.103 117.842 114.554 0.308 0.000 3.143 35 T HA 0.527 4.877 4.350 0.000 0.000 0.312 35 T C -1.168 173.692 174.700 0.267 0.000 0.986 35 T CA -0.417 61.777 62.100 0.157 0.000 1.024 35 T CB 1.302 70.208 68.868 0.064 0.000 1.030 35 T HN 0.585 nan 8.240 nan 0.000 0.448 36 I N 3.404 124.139 120.570 0.275 0.000 2.396 36 I HA 0.320 4.490 4.170 0.000 0.000 0.292 36 I C 1.453 177.638 176.117 0.114 0.000 0.999 36 I CA -0.529 60.895 61.300 0.206 0.000 1.310 36 I CB 1.084 39.215 38.000 0.219 0.000 1.404 36 I HN 0.766 nan 8.210 nan 0.000 0.496 37 T N 0.102 114.703 114.554 0.077 0.000 2.990 37 T HA 0.088 4.438 4.350 0.000 0.000 0.249 37 T C 0.806 175.528 174.700 0.038 0.000 1.039 37 T CA 0.020 62.150 62.100 0.049 0.000 1.036 37 T CB 0.208 69.098 68.868 0.036 0.000 0.994 37 T HN 0.521 nan 8.240 nan 0.000 0.489 38 S N 0.713 116.436 115.700 0.039 0.000 2.665 38 S HA 0.378 4.848 4.470 0.000 0.000 0.235 38 S C 0.899 175.519 174.600 0.033 0.000 1.084 38 S CA -0.500 57.717 58.200 0.028 0.000 1.151 38 S CB -0.077 63.134 63.200 0.019 0.000 1.151 38 S HN 0.135 nan 8.310 nan 0.000 0.461 39 I N 2.197 122.795 120.570 0.047 0.000 2.661 39 I HA -0.348 3.822 4.170 0.000 0.000 0.221 39 I C 1.727 177.873 176.117 0.049 0.000 0.909 39 I CA 1.970 63.305 61.300 0.059 0.000 1.212 39 I CB -0.063 37.979 38.000 0.071 0.000 0.929 39 I HN 0.391 nan 8.210 nan 0.000 0.375 40 R N -1.027 119.489 120.500 0.026 0.000 2.734 40 R HA 0.467 4.807 4.340 0.000 0.000 0.395 40 R C 1.192 177.497 176.300 0.008 0.000 1.096 40 R CA 0.376 56.489 56.100 0.021 0.000 1.071 40 R CB 0.590 30.897 30.300 0.012 0.000 1.348 40 R HN 0.367 nan 8.270 nan 0.000 0.600 41 A N 0.970 123.796 122.820 0.010 0.000 1.883 41 A HA -0.317 4.003 4.320 0.000 0.000 0.269 41 A C 1.970 179.555 177.584 0.002 0.000 2.559 41 A CA 2.620 54.661 52.037 0.006 0.000 0.908 41 A CB -1.297 17.707 19.000 0.006 0.000 0.807 41 A HN 0.568 nan 8.150 nan 0.000 0.505 42 G N -1.410 107.392 108.800 0.003 0.000 2.623 42 G HA2 0.150 4.110 3.960 0.000 0.000 0.214 42 G HA3 0.150 4.110 3.960 0.000 0.000 0.214 42 G C 0.937 175.838 174.900 0.001 0.000 1.138 42 G CA 0.303 45.404 45.100 0.001 0.000 0.794 42 G HN 0.616 nan 8.290 nan 0.000 0.535 43 R N -0.347 120.155 120.500 0.003 0.000 2.873 43 R HA 0.225 4.565 4.340 0.000 0.000 0.267 43 R C 1.925 178.223 176.300 -0.002 0.000 1.009 43 R CA 0.163 56.264 56.100 0.003 0.000 1.152 43 R CB 0.295 30.599 30.300 0.006 0.000 1.047 43 R HN 0.133 nan 8.270 nan 0.000 0.470 44 A N 2.331 125.151 122.820 -0.000 0.000 1.873 44 A HA -0.147 4.173 4.320 0.000 0.000 0.218 44 A C 0.390 177.968 177.584 -0.009 0.000 1.193 44 A CA 1.460 53.496 52.037 -0.001 0.000 0.629 44 A CB -0.137 18.865 19.000 0.003 0.000 0.826 44 A HN 0.421 nan 8.150 nan 0.000 0.447 45 K N -0.033 120.355 120.400 -0.019 0.000 2.257 45 K HA 0.303 4.623 4.320 0.000 0.000 0.270 45 K C -2.299 174.273 176.600 -0.046 0.000 1.098 45 K CA -2.032 54.234 56.287 -0.036 0.000 0.943 45 K CB 0.798 33.266 32.500 -0.053 0.000 1.316 45 K HN 0.091 nan 8.250 nan 0.000 0.447 46 P HA -0.236 nan 4.420 nan 0.000 0.219 46 P C 0.556 177.838 177.300 -0.029 0.000 1.149 46 P CA 1.321 64.406 63.100 -0.025 0.000 0.835 46 P CB 0.462 32.152 31.700 -0.016 0.000 0.778 47 G N -2.836 105.932 108.800 -0.055 0.000 3.000 47 G HA2 0.398 4.358 3.960 0.000 0.000 0.170 47 G HA3 0.398 4.358 3.960 0.000 0.000 0.170 47 G C -1.269 173.556 174.900 -0.124 0.000 1.160 47 G CA -0.691 44.378 45.100 -0.052 0.000 0.945 47 G HN -0.047 nan 8.290 nan 0.000 0.593 48 L N 1.633 122.806 121.223 -0.084 0.000 2.540 48 L HA 0.198 4.538 4.340 0.000 0.000 0.276 48 L C -0.161 176.590 176.870 -0.199 0.000 1.212 48 L CA 0.089 54.858 54.840 -0.118 0.000 0.893 48 L CB 0.151 42.208 42.059 -0.004 0.000 1.138 48 L HN 0.163 nan 8.230 nan 0.000 0.491 49 L N 3.671 124.675 121.223 -0.364 0.000 2.301 49 L HA 0.375 4.715 4.340 0.000 0.000 0.264 49 L C 1.361 178.188 176.870 -0.072 0.000 1.016 49 L CA -0.654 54.046 54.840 -0.233 0.000 0.821 49 L CB 1.880 43.741 42.059 -0.331 0.000 1.346 49 L HN 0.644 nan 8.230 nan 0.000 0.429 50 R N 0.148 120.637 120.500 -0.018 0.000 2.159 50 R HA -0.273 4.067 4.340 0.000 0.000 0.252 50 R C 1.774 178.112 176.300 0.063 0.000 1.144 50 R CA 2.264 58.380 56.100 0.026 0.000 0.961 50 R CB -0.133 30.181 30.300 0.024 0.000 0.877 50 R HN 0.622 nan 8.270 nan 0.000 0.444 51 Q N -0.654 119.209 119.800 0.105 0.000 2.084 51 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 51 Q C 2.011 178.096 176.000 0.142 0.000 0.978 51 Q CA 1.445 57.323 55.803 0.125 0.000 0.844 51 Q CB -0.283 28.549 28.738 0.157 0.000 0.898 51 Q HN 0.706 nan 8.270 nan 0.000 0.426 52 H N -0.065 118.985 119.070 -0.034 0.000 2.423 52 H HA -0.061 4.495 4.556 -0.000 0.000 0.297 52 H C 1.985 177.292 175.328 -0.035 0.000 1.075 52 H CA 0.291 56.316 56.048 -0.038 0.000 1.342 52 H CB 0.302 30.050 29.762 -0.022 0.000 1.395 52 H HN 0.115 nan 8.280 nan 0.000 0.530 53 L N 0.667 121.962 121.223 0.119 0.000 2.056 53 L HA -0.123 4.217 4.340 0.000 0.000 0.207 53 L C 2.506 179.393 176.870 0.028 0.000 1.078 53 L CA 1.593 56.469 54.840 0.061 0.000 0.749 53 L CB -1.220 40.867 42.059 0.047 0.000 0.901 53 L HN 0.250 nan 8.230 nan 0.000 0.433 54 T N -0.111 114.453 114.554 0.017 0.000 2.746 54 T HA -0.179 4.171 4.350 0.000 0.000 0.267 54 T C 1.991 176.617 174.700 -0.124 0.000 1.039 54 T CA 1.317 63.401 62.100 -0.026 0.000 1.142 54 T CB -0.374 68.486 68.868 -0.014 0.000 0.866 54 T HN 0.397 nan 8.240 nan 0.000 0.444 55 A N 1.218 123.962 122.820 -0.126 0.000 1.873 55 A HA -0.106 4.214 4.320 0.000 0.000 0.218 55 A C 2.620 180.095 177.584 -0.181 0.000 1.193 55 A CA 1.785 53.702 52.037 -0.201 0.000 0.629 55 A CB -1.182 17.708 19.000 -0.184 0.000 0.826 55 A HN 0.362 nan 8.150 nan 0.000 0.447 56 V N 0.019 119.884 119.914 -0.081 0.000 2.407 56 V HA -0.258 3.862 4.120 0.000 0.000 0.248 56 V C 2.433 178.541 176.094 0.022 0.000 1.055 56 V CA 2.324 64.615 62.300 -0.013 0.000 1.049 56 V CB -0.673 31.180 31.823 0.051 0.000 0.662 56 V HN 0.534 nan 8.190 nan 0.000 0.455 57 K N 0.138 120.537 120.400 -0.001 0.000 2.103 57 K HA -0.039 4.281 4.320 0.000 0.000 0.204 57 K C 2.317 178.935 176.600 0.031 0.000 1.052 57 K CA 1.313 57.626 56.287 0.044 0.000 0.945 57 K CB -0.324 32.217 32.500 0.068 0.000 0.722 57 K HN 0.470 nan 8.250 nan 0.000 0.443 58 A N 1.576 124.281 122.820 -0.193 0.000 1.898 58 A HA -0.071 4.249 4.320 0.000 0.000 0.216 58 A C 2.369 179.801 177.584 -0.254 0.000 1.181 58 A CA 1.709 53.406 52.037 -0.567 0.000 0.620 58 A CB -0.611 17.427 19.000 -1.603 0.000 0.819 58 A HN 0.307 nan 8.150 nan 0.000 0.442 59 A N -0.156 122.552 122.820 -0.186 0.000 1.858 59 A HA -0.081 4.239 4.320 0.000 0.000 0.216 59 A C 2.132 179.815 177.584 0.165 0.000 1.190 59 A CA 2.195 54.207 52.037 -0.043 0.000 0.617 59 A CB -1.517 17.424 19.000 -0.098 0.000 0.827 59 A HN 0.890 nan 8.150 nan 0.000 0.443 60 T N -2.348 112.344 114.554 0.230 0.000 3.609 60 T HA 0.267 4.617 4.350 0.000 0.000 0.245 60 T C 0.526 175.301 174.700 0.125 0.000 0.980 60 T CA 0.863 63.080 62.100 0.195 0.000 0.940 60 T CB -0.033 68.930 68.868 0.159 0.000 1.105 60 T HN 0.696 nan 8.240 nan 0.000 0.627 61 E N -0.592 119.695 120.200 0.144 0.000 2.661 61 E HA 0.088 4.438 4.350 0.000 0.000 0.202 61 E C 1.244 177.964 176.600 0.201 0.000 0.911 61 E CA -0.260 56.254 56.400 0.191 0.000 1.581 61 E CB 0.297 30.180 29.700 0.305 0.000 1.667 61 E HN 0.341 nan 8.360 nan 0.000 0.911 62 I N 2.225 122.859 120.570 0.106 0.000 2.439 62 I HA -0.100 4.070 4.170 0.000 0.000 0.251 62 I C 2.260 178.432 176.117 0.091 0.000 1.139 62 I CA 0.975 62.273 61.300 -0.003 0.000 1.438 62 I CB -0.857 37.037 38.000 -0.176 0.000 1.085 62 I HN 0.447 nan 8.210 nan 0.000 0.427 63 C N -0.634 118.723 119.300 0.096 0.000 3.115 63 C HA 0.668 5.128 4.460 0.000 0.000 0.277 63 C C 1.384 176.398 174.990 0.040 0.000 1.460 63 C CA -0.279 58.789 59.018 0.083 0.000 1.789 63 C CB -0.619 27.184 27.740 0.105 0.000 2.674 63 C HN 0.617 nan 8.230 nan 0.000 0.582 64 G N 1.877 110.703 108.800 0.043 0.000 2.386 64 G HA2 0.206 4.166 3.960 0.000 0.000 0.295 64 G HA3 0.206 4.166 3.960 0.000 0.000 0.295 64 G C 0.378 175.233 174.900 -0.076 0.000 0.979 64 G CA 0.602 45.703 45.100 0.002 0.000 1.193 64 G HN 1.595 nan 8.290 nan 0.000 0.508 65 A N -0.061 122.679 122.820 -0.133 0.000 2.259 65 A HA 0.885 5.205 4.320 0.000 0.000 0.278 65 A C 0.694 178.117 177.584 -0.269 0.000 1.107 65 A CA 0.451 52.282 52.037 -0.342 0.000 0.828 65 A CB 0.918 19.463 19.000 -0.759 0.000 1.111 65 A HN 0.884 nan 8.150 nan 0.000 0.498 66 T N 0.667 115.007 114.554 -0.356 0.000 2.833 66 T HA 0.517 4.867 4.350 0.000 0.000 0.297 66 T C -0.733 173.816 174.700 -0.251 0.000 1.015 66 T CA -0.213 61.750 62.100 -0.228 0.000 0.963 66 T CB 0.828 69.585 68.868 -0.185 0.000 0.955 66 T HN 0.433 nan 8.240 nan 0.000 0.449 67 V N 3.496 123.326 119.914 -0.140 0.000 2.715 67 V HA 0.550 4.670 4.120 0.000 0.000 0.310 67 V C -0.335 175.733 176.094 -0.042 0.000 1.054 67 V CA -0.853 61.404 62.300 -0.071 0.000 0.928 67 V CB 2.105 33.941 31.823 0.020 0.000 1.007 67 V HN 0.854 nan 8.190 nan 0.000 0.437 68 E N 2.363 122.545 120.200 -0.031 0.000 2.343 68 E HA 0.572 4.922 4.350 0.000 0.000 0.260 68 E C 0.347 176.943 176.600 -0.005 0.000 0.908 68 E CA 0.136 56.523 56.400 -0.022 0.000 0.814 68 E CB 1.508 31.188 29.700 -0.034 0.000 1.302 68 E HN 1.004 nan 8.360 nan 0.000 0.408 69 G N 1.867 110.670 108.800 0.006 0.000 2.273 69 G HA2 -0.186 3.774 3.960 0.000 0.000 0.162 69 G HA3 -0.186 3.774 3.960 0.000 0.000 0.162 69 G C 0.658 175.572 174.900 0.024 0.000 1.006 69 G CA -0.261 44.848 45.100 0.014 0.000 0.704 69 G HN 0.584 nan 8.290 nan 0.000 0.487 70 A N 0.883 123.720 122.820 0.028 0.000 2.849 70 A HA 0.493 4.813 4.320 0.000 0.000 0.246 70 A C 0.636 178.237 177.584 0.027 0.000 1.820 70 A CA 0.761 52.820 52.037 0.037 0.000 1.512 70 A CB -0.498 18.529 19.000 0.045 0.000 0.884 70 A HN 0.537 nan 8.150 nan 0.000 0.626 71 E N -0.605 119.607 120.200 0.020 0.000 2.212 71 E HA 0.338 4.688 4.350 0.000 0.000 0.268 71 E C 0.221 176.824 176.600 0.004 0.000 0.902 71 E CA -0.900 55.507 56.400 0.012 0.000 0.779 71 E CB 1.468 31.172 29.700 0.008 0.000 1.172 71 E HN 0.248 nan 8.360 nan 0.000 0.409 72 L N 1.543 122.766 121.223 -0.000 0.000 2.468 72 L HA -0.217 4.123 4.340 0.000 0.000 0.225 72 L C 1.417 178.271 176.870 -0.027 0.000 1.139 72 L CA 1.719 56.551 54.840 -0.013 0.000 0.792 72 L CB -0.019 42.035 42.059 -0.009 0.000 0.916 72 L HN 0.787 nan 8.230 nan 0.000 0.446 73 G N -2.846 105.943 108.800 -0.018 0.000 3.443 73 G HA2 0.001 3.961 3.960 0.000 0.000 0.252 73 G HA3 0.001 3.961 3.960 0.000 0.000 0.252 73 G C 0.315 175.205 174.900 -0.016 0.000 1.015 73 G CA 0.065 45.152 45.100 -0.023 0.000 0.891 73 G HN 0.130 nan 8.290 nan 0.000 0.510 74 S N 0.112 115.808 115.700 -0.007 0.000 2.558 74 S HA 0.039 4.509 4.470 0.000 0.000 0.293 74 S C 1.040 175.644 174.600 0.007 0.000 1.292 74 S CA 0.253 58.456 58.200 0.004 0.000 1.063 74 S CB 1.158 64.366 63.200 0.014 0.000 0.831 74 S HN 0.473 nan 8.310 nan 0.000 0.499 75 Q N 2.622 122.430 119.800 0.013 0.000 2.217 75 Q HA 0.247 4.587 4.340 0.000 0.000 0.217 75 Q C 0.287 176.306 176.000 0.032 0.000 0.844 75 Q CA -0.186 55.628 55.803 0.019 0.000 0.957 75 Q CB 0.351 29.096 28.738 0.012 0.000 1.127 75 Q HN 0.637 nan 8.270 nan 0.000 0.503 76 R N 0.387 120.907 120.500 0.032 0.000 2.686 76 R HA 0.565 4.905 4.340 0.000 0.000 0.283 76 R C -2.135 174.189 176.300 0.040 0.000 0.978 76 R CA -0.634 55.488 56.100 0.038 0.000 0.897 76 R CB 1.534 31.848 30.300 0.024 0.000 1.192 76 R HN 0.146 nan 8.270 nan 0.000 0.457 77 L N 3.574 124.825 121.223 0.047 0.000 2.472 77 L HA 0.562 4.902 4.340 0.000 0.000 0.260 77 L C -1.963 174.893 176.870 -0.024 0.000 0.963 77 L CA -0.624 54.235 54.840 0.032 0.000 0.829 77 L CB 2.230 44.333 42.059 0.074 0.000 1.348 77 L HN 0.686 nan 8.230 nan 0.000 0.408 78 L N 3.737 124.922 121.223 -0.064 0.000 2.385 78 L HA 0.697 5.037 4.340 0.000 0.000 0.273 78 L C -1.897 174.875 176.870 -0.163 0.000 0.990 78 L CA -0.253 54.504 54.840 -0.138 0.000 0.821 78 L CB 1.594 43.600 42.059 -0.088 0.000 1.279 78 L HN 0.600 nan 8.230 nan 0.000 0.412 79 F N 4.746 124.379 119.950 -0.529 0.000 2.536 79 F HA 0.623 5.150 4.527 0.000 0.000 0.322 79 F C -0.882 174.739 175.800 -0.299 0.000 1.144 79 F CA -0.478 57.253 58.000 -0.448 0.000 0.924 79 F CB 1.307 39.917 39.000 -0.650 0.000 1.181 79 F HN 0.426 nan 8.300 nan 0.000 0.438 80 R N 7.511 127.634 120.500 -0.629 0.000 2.358 80 R HA 0.378 4.718 4.340 0.000 0.000 0.309 80 R C -2.734 173.188 176.300 -0.629 0.000 1.026 80 R CA -1.801 54.053 56.100 -0.410 0.000 0.909 80 R CB 1.321 31.471 30.300 -0.251 0.000 1.153 80 R HN 0.372 nan 8.270 nan 0.000 0.515 81 P HA 0.236 nan 4.420 nan 0.000 0.277 81 P C -0.374 176.845 177.300 -0.136 0.000 1.271 81 P CA -0.133 62.765 63.100 -0.337 0.000 0.795 81 P CB 1.520 33.301 31.700 0.135 0.000 1.101 82 G N -0.548 108.215 108.800 -0.061 0.000 3.302 82 G HA2 0.373 4.333 3.960 0.000 0.000 0.170 82 G HA3 0.373 4.333 3.960 0.000 0.000 0.170 82 G C -0.915 174.000 174.900 0.025 0.000 1.119 82 G CA -0.214 44.874 45.100 -0.020 0.000 0.826 82 G HN 0.436 nan 8.290 nan 0.000 0.646 83 T N 1.017 115.592 114.554 0.035 0.000 2.771 83 T HA 0.438 4.788 4.350 0.000 0.000 0.291 83 T C 0.084 174.828 174.700 0.073 0.000 0.954 83 T CA -0.132 62.001 62.100 0.055 0.000 1.045 83 T CB 1.287 70.186 68.868 0.052 0.000 0.917 83 T HN 0.288 nan 8.240 nan 0.000 0.484 84 V N 6.375 126.341 119.914 0.087 0.000 2.415 84 V HA 0.220 4.340 4.120 0.000 0.000 0.267 84 V C 0.692 176.856 176.094 0.117 0.000 1.042 84 V CA -0.413 61.946 62.300 0.099 0.000 1.000 84 V CB -0.240 31.645 31.823 0.104 0.000 1.015 84 V HN 0.622 nan 8.190 nan 0.000 0.478 85 R N 3.700 124.285 120.500 0.142 0.000 2.297 85 R HA 0.510 4.850 4.340 0.000 0.000 0.308 85 R C 0.475 176.925 176.300 0.250 0.000 1.029 85 R CA -0.203 56.001 56.100 0.172 0.000 0.929 85 R CB 1.516 31.925 30.300 0.182 0.000 1.046 85 R HN 0.811 nan 8.270 nan 0.000 0.461 86 G N -0.092 108.821 108.800 0.188 0.000 2.448 86 G HA2 0.599 4.559 3.960 0.000 0.000 0.285 86 G HA3 0.599 4.559 3.960 0.000 0.000 0.285 86 G C -0.277 174.714 174.900 0.152 0.000 1.176 86 G CA 0.063 45.289 45.100 0.210 0.000 0.852 86 G HN 0.693 nan 8.290 nan 0.000 0.530 87 G N -0.281 108.596 108.800 0.127 0.000 2.337 87 G HA2 0.300 4.260 3.960 0.000 0.000 0.298 87 G HA3 0.300 4.260 3.960 0.000 0.000 0.298 87 G C -1.745 172.908 174.900 -0.413 0.000 1.335 87 G CA -0.762 44.210 45.100 -0.214 0.000 0.875 87 G HN 0.631 nan 8.290 nan 0.000 0.579 88 D N 0.380 120.519 120.400 -0.435 0.000 2.365 88 D HA 0.476 5.116 4.640 0.000 0.000 0.237 88 D C -0.669 175.313 176.300 -0.530 0.000 1.190 88 D CA 0.211 54.015 54.000 -0.327 0.000 0.867 88 D CB 0.223 40.908 40.800 -0.191 0.000 1.050 88 D HN 0.243 nan 8.370 nan 0.000 0.491 89 Y N 2.285 122.488 120.300 -0.162 0.000 2.419 89 Y HA 0.510 5.060 4.550 -0.000 0.000 0.328 89 Y C 0.930 176.567 175.900 -0.439 0.000 1.162 89 Y CA -0.851 57.020 58.100 -0.382 0.000 1.174 89 Y CB 1.547 39.744 38.460 -0.438 0.000 1.228 89 Y HN 0.019 nan 8.280 nan 0.000 0.473 90 R N 2.465 122.671 120.500 -0.490 0.000 2.531 90 R HA 0.358 4.698 4.340 0.000 0.000 0.293 90 R C -2.080 173.953 176.300 -0.446 0.000 1.124 90 R CA -0.554 55.352 56.100 -0.323 0.000 0.945 90 R CB 1.028 31.230 30.300 -0.165 0.000 1.195 90 R HN 0.553 nan 8.270 nan 0.000 0.433 91 F N 0.891 120.874 119.950 0.055 0.000 2.483 91 F HA 0.718 5.245 4.527 -0.000 0.000 0.329 91 F C 0.400 176.213 175.800 0.022 0.000 1.064 91 F CA -0.957 57.065 58.000 0.036 0.000 0.986 91 F CB 1.959 40.971 39.000 0.021 0.000 1.218 91 F HN 0.423 nan 8.300 nan 0.000 0.484 92 A N 2.939 125.890 122.820 0.217 0.000 2.499 92 A HA 0.750 5.070 4.320 0.000 0.000 0.280 92 A C -0.714 176.930 177.584 0.100 0.000 1.135 92 A CA -0.492 51.617 52.037 0.120 0.000 0.744 92 A CB 0.082 19.130 19.000 0.081 0.000 1.213 92 A HN 0.670 nan 8.150 nan 0.000 0.434 93 I N 1.520 122.136 120.570 0.076 0.000 3.223 93 I HA 0.634 4.804 4.170 0.000 0.000 0.317 93 I C 1.544 177.691 176.117 0.050 0.000 1.050 93 I CA -0.620 60.712 61.300 0.054 0.000 1.069 93 I CB 0.676 38.695 38.000 0.031 0.000 1.406 93 I HN 0.577 nan 8.210 nan 0.000 0.596 94 G N 0.503 109.331 108.800 0.047 0.000 3.107 94 G HA2 0.104 4.064 3.960 0.000 0.000 0.155 94 G HA3 0.104 4.064 3.960 0.000 0.000 0.155 94 G C 0.967 175.904 174.900 0.060 0.000 1.875 94 G CA 0.677 45.809 45.100 0.052 0.000 1.004 94 G HN 0.722 nan 8.290 nan 0.000 0.480 95 S N -1.475 114.273 115.700 0.079 0.000 2.665 95 S HA 0.385 4.855 4.470 0.000 0.000 0.240 95 S C 2.095 176.787 174.600 0.154 0.000 1.081 95 S CA 1.008 59.275 58.200 0.111 0.000 0.887 95 S CB 0.135 63.403 63.200 0.113 0.000 0.805 95 S HN 0.787 nan 8.310 nan 0.000 0.486 96 A N 1.764 124.667 122.820 0.138 0.000 2.208 96 A HA 0.545 4.865 4.320 0.000 0.000 0.209 96 A C 1.259 178.834 177.584 -0.015 0.000 1.161 96 A CA 0.365 52.458 52.037 0.093 0.000 0.782 96 A CB -0.985 18.078 19.000 0.106 0.000 0.816 96 A HN 0.607 nan 8.150 nan 0.000 0.477 97 G N -0.259 108.549 108.800 0.015 0.000 2.403 97 G HA2 0.399 4.359 3.960 0.000 0.000 0.259 97 G HA3 0.399 4.359 3.960 0.000 0.000 0.259 97 G C -0.125 174.753 174.900 -0.037 0.000 1.244 97 G CA 0.191 45.285 45.100 -0.010 0.000 0.849 97 G HN 0.203 nan 8.290 nan 0.000 0.532 98 S N 0.907 116.568 115.700 -0.066 0.000 2.422 98 S HA 0.207 4.677 4.470 0.000 0.000 0.308 98 S C 1.474 176.034 174.600 -0.067 0.000 1.097 98 S CA -0.892 57.257 58.200 -0.085 0.000 1.099 98 S CB 0.039 63.168 63.200 -0.119 0.000 0.976 98 S HN 0.633 nan 8.310 nan 0.000 0.471 99 C N 3.798 123.065 119.300 -0.055 0.000 2.403 99 C HA -0.085 4.375 4.460 0.000 0.000 0.277 99 C C 2.698 177.660 174.990 -0.047 0.000 1.248 99 C CA 1.195 60.190 59.018 -0.038 0.000 1.762 99 C CB -1.887 25.833 27.740 -0.033 0.000 2.014 99 C HN 0.921 nan 8.230 nan 0.000 0.486 100 T N 2.191 116.712 114.554 -0.055 0.000 2.653 100 T HA -0.207 4.143 4.350 0.000 0.000 0.268 100 T C 1.645 176.317 174.700 -0.046 0.000 1.035 100 T CA 1.772 63.851 62.100 -0.035 0.000 1.154 100 T CB -0.429 68.421 68.868 -0.030 0.000 0.862 100 T HN 0.527 nan 8.240 nan 0.000 0.441 101 L N 0.440 121.618 121.223 -0.074 0.000 2.093 101 L HA -0.063 4.277 4.340 0.000 0.000 0.208 101 L C 2.685 179.477 176.870 -0.130 0.000 1.085 101 L CA 0.734 55.514 54.840 -0.100 0.000 0.755 101 L CB -0.720 41.264 42.059 -0.125 0.000 0.904 101 L HN 0.129 nan 8.230 nan 0.000 0.435 102 V N 0.059 119.895 119.914 -0.130 0.000 2.261 102 V HA -0.275 3.845 4.120 0.000 0.000 0.246 102 V C 2.411 178.402 176.094 -0.172 0.000 1.047 102 V CA 1.728 63.918 62.300 -0.183 0.000 1.015 102 V CB -0.420 31.309 31.823 -0.158 0.000 0.642 102 V HN 0.312 nan 8.190 nan 0.000 0.446 103 L N 0.454 121.618 121.223 -0.098 0.000 2.079 103 L HA -0.267 4.073 4.340 0.000 0.000 0.210 103 L C 2.643 179.456 176.870 -0.095 0.000 1.081 103 L CA 2.063 56.861 54.840 -0.070 0.000 0.752 103 L CB -0.662 41.385 42.059 -0.020 0.000 0.896 103 L HN 0.554 nan 8.230 nan 0.000 0.433 104 Q N -1.482 118.264 119.800 -0.091 0.000 2.451 104 Q HA -0.031 4.309 4.340 0.000 0.000 0.206 104 Q C 1.428 177.331 176.000 -0.162 0.000 0.947 104 Q CA 1.205 56.950 55.803 -0.096 0.000 0.937 104 Q CB -0.247 28.466 28.738 -0.042 0.000 1.025 104 Q HN 0.394 nan 8.270 nan 0.000 0.511 105 T N -0.666 113.770 114.554 -0.196 0.000 2.983 105 T HA 0.055 4.405 4.350 0.000 0.000 0.250 105 T C 1.934 176.472 174.700 -0.272 0.000 1.037 105 T CA 0.616 62.571 62.100 -0.242 0.000 1.142 105 T CB -0.073 68.640 68.868 -0.259 0.000 0.876 105 T HN 0.086 nan 8.240 nan 0.000 0.455 106 V N 1.854 121.608 119.914 -0.267 0.000 2.300 106 V HA 0.041 4.161 4.120 0.000 0.000 0.241 106 V C 2.558 178.484 176.094 -0.279 0.000 1.034 106 V CA 1.021 63.160 62.300 -0.269 0.000 1.021 106 V CB -0.911 30.747 31.823 -0.274 0.000 0.662 106 V HN 0.339 nan 8.190 nan 0.000 0.458 107 L N 0.119 121.186 121.223 -0.260 0.000 2.103 107 L HA -0.211 4.129 4.340 0.000 0.000 0.215 107 L C -0.074 176.309 176.870 -0.812 0.000 1.080 107 L CA 2.007 56.645 54.840 -0.337 0.000 0.764 107 L CB -1.921 40.037 42.059 -0.168 0.000 0.890 107 L HN 0.365 nan 8.230 nan 0.000 0.435 108 P HA -0.157 nan 4.420 nan 0.000 0.216 108 P C 1.547 178.395 177.300 -0.753 0.000 1.153 108 P CA 1.762 63.950 63.100 -1.520 0.000 0.848 108 P CB -0.005 31.221 31.700 -0.790 0.000 0.787 109 A N -0.219 122.385 122.820 -0.361 0.000 1.865 109 A HA -0.190 4.130 4.320 0.000 0.000 0.217 109 A C 2.122 179.714 177.584 0.012 0.000 1.191 109 A CA 1.611 53.598 52.037 -0.082 0.000 0.623 109 A CB -1.828 17.105 19.000 -0.113 0.000 0.826 109 A HN 0.117 nan 8.150 nan 0.000 0.444 110 L N -1.509 119.637 121.223 -0.129 0.000 2.447 110 L HA -0.203 4.137 4.340 0.000 0.000 0.225 110 L C 2.179 179.059 176.870 0.017 0.000 1.148 110 L CA 0.391 55.206 54.840 -0.041 0.000 0.808 110 L CB -0.407 41.615 42.059 -0.060 0.000 0.928 110 L HN 0.588 nan 8.230 nan 0.000 0.448 111 W N -1.002 120.303 121.300 0.009 0.000 2.584 111 W HA -0.017 4.643 4.660 -0.000 0.000 0.264 111 W C 1.686 177.966 176.519 -0.397 0.000 1.264 111 W CA 0.360 57.559 57.345 -0.244 0.000 1.306 111 W CB -0.597 28.592 29.460 -0.452 0.000 1.110 111 W HN 0.132 nan 8.180 nan 0.000 0.606 112 F N -0.146 119.910 119.950 0.176 0.000 2.678 112 F HA 0.429 4.956 4.527 -0.000 0.000 0.305 112 F C 1.548 177.400 175.800 0.086 0.000 1.090 112 F CA -0.421 57.658 58.000 0.132 0.000 1.272 112 F CB -0.906 38.171 39.000 0.127 0.000 1.060 112 F HN -0.336 nan 8.300 nan 0.000 0.576 113 A N 0.875 123.813 122.820 0.197 0.000 2.492 113 A HA 0.037 4.357 4.320 0.000 0.000 0.236 113 A C 1.289 178.947 177.584 0.124 0.000 1.078 113 A CA 0.269 52.395 52.037 0.149 0.000 0.773 113 A CB -0.000 19.078 19.000 0.132 0.000 1.023 113 A HN 0.417 nan 8.150 nan 0.000 0.504 114 D N -0.322 120.143 120.400 0.109 0.000 2.378 114 D HA 0.277 4.917 4.640 0.000 0.000 0.222 114 D C 0.632 176.973 176.300 0.067 0.000 0.980 114 D CA 1.194 55.244 54.000 0.084 0.000 0.907 114 D CB -0.145 40.699 40.800 0.073 0.000 0.899 114 D HN 0.796 nan 8.370 nan 0.000 0.527 115 G N -1.096 107.749 108.800 0.075 0.000 2.600 115 G HA2 0.473 4.434 3.960 0.000 0.000 0.293 115 G HA3 0.473 4.434 3.960 0.000 0.000 0.293 115 G C -3.151 171.791 174.900 0.070 0.000 1.408 115 G CA -1.227 43.908 45.100 0.058 0.000 0.782 115 G HN -0.089 nan 8.290 nan 0.000 0.482 116 P HA 0.383 nan 4.420 nan 0.000 0.272 116 P C -0.511 176.838 177.300 0.081 0.000 1.230 116 P CA 0.075 63.212 63.100 0.061 0.000 0.788 116 P CB 1.503 33.224 31.700 0.035 0.000 0.949 117 S N 0.675 116.437 115.700 0.103 0.000 2.685 117 S HA 0.697 5.167 4.470 0.000 0.000 0.282 117 S C -0.727 173.946 174.600 0.121 0.000 1.159 117 S CA -0.849 57.438 58.200 0.146 0.000 0.833 117 S CB 2.281 65.632 63.200 0.252 0.000 1.151 117 S HN 0.522 nan 8.310 nan 0.000 0.485 118 R N 0.369 120.955 120.500 0.143 0.000 2.604 118 R HA 0.710 5.050 4.340 0.000 0.000 0.281 118 R C -2.318 174.086 176.300 0.172 0.000 1.020 118 R CA -0.444 55.719 56.100 0.105 0.000 0.899 118 R CB 1.677 32.002 30.300 0.043 0.000 1.205 118 R HN 0.504 nan 8.270 nan 0.000 0.450 119 V N 3.296 123.300 119.914 0.149 0.000 2.483 119 V HA 0.334 4.454 4.120 0.000 0.000 0.297 119 V C -0.672 175.493 176.094 0.118 0.000 1.027 119 V CA -0.675 61.737 62.300 0.187 0.000 0.855 119 V CB 1.700 33.650 31.823 0.211 0.000 0.995 119 V HN 0.785 nan 8.190 nan 0.000 0.424 120 E N 4.327 124.574 120.200 0.079 0.000 2.171 120 E HA 0.755 5.105 4.350 0.000 0.000 0.271 120 E C -1.746 174.912 176.600 0.097 0.000 0.916 120 E CA -0.453 55.978 56.400 0.052 0.000 0.774 120 E CB 2.105 31.808 29.700 0.005 0.000 1.128 120 E HN 0.446 nan 8.360 nan 0.000 0.403 121 V N 2.973 122.944 119.914 0.096 0.000 2.876 121 V HA 0.515 4.635 4.120 0.000 0.000 0.312 121 V C -0.455 175.673 176.094 0.056 0.000 1.085 121 V CA -0.774 61.599 62.300 0.122 0.000 0.945 121 V CB 1.880 33.774 31.823 0.118 0.000 1.017 121 V HN 0.821 nan 8.190 nan 0.000 0.428 122 S N 1.495 117.230 115.700 0.059 0.000 2.566 122 S HA 1.038 5.508 4.470 0.000 0.000 0.298 122 S C -0.064 174.554 174.600 0.030 0.000 1.083 122 S CA 0.081 58.301 58.200 0.032 0.000 0.978 122 S CB 2.155 65.376 63.200 0.036 0.000 1.073 122 S HN 2.142 nan 8.310 nan 0.000 0.491 123 G N 0.272 109.083 108.800 0.019 0.000 2.247 123 G HA2 0.369 4.329 3.960 0.000 0.000 0.229 123 G HA3 0.369 4.329 3.960 0.000 0.000 0.229 123 G C -0.102 174.804 174.900 0.010 0.000 1.345 123 G CA -0.415 44.698 45.100 0.023 0.000 1.100 123 G HN 1.482 nan 8.290 nan 0.000 0.473 124 G N 0.010 108.815 108.800 0.008 0.000 2.351 124 G HA2 0.535 4.495 3.960 0.000 0.000 0.287 124 G HA3 0.535 4.495 3.960 0.000 0.000 0.287 124 G C 1.067 175.925 174.900 -0.070 0.000 1.159 124 G CA 1.233 46.331 45.100 -0.003 0.000 0.929 124 G HN 1.468 nan 8.290 nan 0.000 0.435 125 T N 0.063 114.545 114.554 -0.119 0.000 3.031 125 T HA 0.078 4.428 4.350 0.000 0.000 0.254 125 T C 0.145 174.732 174.700 -0.189 0.000 1.060 125 T CA 0.472 62.464 62.100 -0.180 0.000 1.135 125 T CB 0.296 68.999 68.868 -0.274 0.000 0.896 125 T HN 0.382 nan 8.240 nan 0.000 0.472 126 D N 2.237 122.520 120.400 -0.195 0.000 2.420 126 D HA 0.385 5.025 4.640 0.000 0.000 0.255 126 D C -1.038 175.264 176.300 0.002 0.000 1.185 126 D CA -0.550 53.365 54.000 -0.142 0.000 0.904 126 D CB 0.561 41.222 40.800 -0.232 0.000 1.102 126 D HN 0.116 nan 8.370 nan 0.000 0.534 127 N N 2.729 121.403 118.700 -0.042 0.000 2.392 127 N HA 0.234 4.974 4.740 0.000 0.000 0.283 127 N C -1.864 173.642 175.510 -0.007 0.000 1.003 127 N CA -1.619 51.417 53.050 -0.024 0.000 0.892 127 N CB 2.026 40.376 38.487 -0.228 0.000 1.193 127 N HN 0.002 nan 8.380 nan 0.000 0.487 128 P HA -0.106 nan 4.420 nan 0.000 0.215 128 P C -0.157 177.152 177.300 0.014 0.000 1.163 128 P CA 1.495 64.651 63.100 0.094 0.000 0.894 128 P CB 0.258 32.062 31.700 0.174 0.000 0.791 129 S N -0.304 115.380 115.700 -0.027 0.000 2.543 129 S HA 0.671 5.141 4.470 0.000 0.000 0.299 129 S C -0.053 174.459 174.600 -0.148 0.000 1.125 129 S CA -0.046 58.111 58.200 -0.071 0.000 1.098 129 S CB 0.105 63.279 63.200 -0.044 0.000 1.063 129 S HN 0.375 nan 8.310 nan 0.000 0.493 130 A N 3.209 125.921 122.820 -0.180 0.000 2.492 130 A HA 0.460 4.780 4.320 0.000 0.000 0.305 130 A C -3.357 174.034 177.584 -0.321 0.000 0.896 130 A CA -1.241 50.638 52.037 -0.263 0.000 0.550 130 A CB -0.425 18.431 19.000 -0.239 0.000 1.464 130 A HN 0.429 nan 8.150 nan 0.000 0.494 131 P HA 0.571 nan 4.420 nan 0.000 0.290 131 P C -2.853 174.228 177.300 -0.365 0.000 1.276 131 P CA -1.287 61.510 63.100 -0.504 0.000 0.808 131 P CB 0.633 31.841 31.700 -0.820 0.000 0.966 132 P HA 0.091 nan 4.420 nan 0.000 0.272 132 P C 0.849 177.972 177.300 -0.296 0.000 1.230 132 P CA -0.037 62.797 63.100 -0.444 0.000 0.788 132 P CB 0.346 31.598 31.700 -0.747 0.000 0.949 133 A N 1.370 124.070 122.820 -0.200 0.000 2.121 133 A HA -0.164 4.156 4.320 0.000 0.000 0.218 133 A C 1.738 179.275 177.584 -0.077 0.000 1.154 133 A CA 1.488 53.460 52.037 -0.110 0.000 0.679 133 A CB -0.968 17.956 19.000 -0.126 0.000 0.795 133 A HN 0.456 nan 8.150 nan 0.000 0.458 134 D N -1.116 119.211 120.400 -0.122 0.000 2.183 134 D HA -0.104 4.536 4.640 0.000 0.000 0.203 134 D C 1.464 177.824 176.300 0.100 0.000 0.969 134 D CA 0.755 54.754 54.000 -0.000 0.000 0.842 134 D CB -0.305 40.552 40.800 0.096 0.000 0.957 134 D HN 0.452 nan 8.370 nan 0.000 0.484 135 F N 1.478 121.364 119.950 -0.107 0.000 2.154 135 F HA -0.211 4.316 4.527 0.000 0.000 0.301 135 F C 1.994 177.832 175.800 0.063 0.000 1.087 135 F CA 1.182 59.255 58.000 0.121 0.000 1.274 135 F CB -0.322 38.723 39.000 0.075 0.000 1.009 135 F HN -0.083 nan 8.300 nan 0.000 0.485 136 I N -0.053 120.487 120.570 -0.050 0.000 2.142 136 I HA -0.305 3.865 4.170 0.000 0.000 0.240 136 I C 2.770 178.787 176.117 -0.168 0.000 1.078 136 I CA 1.795 63.011 61.300 -0.140 0.000 1.343 136 I CB -0.607 37.387 38.000 -0.010 0.000 1.046 136 I HN 0.073 nan 8.210 nan 0.000 0.405 137 R N 1.071 121.521 120.500 -0.084 0.000 2.062 137 R HA -0.082 4.258 4.340 0.000 0.000 0.231 137 R C 2.404 178.653 176.300 -0.084 0.000 1.136 137 R CA 1.375 57.436 56.100 -0.064 0.000 0.948 137 R CB -0.056 30.232 30.300 -0.020 0.000 0.845 137 R HN 0.229 nan 8.270 nan 0.000 0.430 138 R N -0.558 119.907 120.500 -0.060 0.000 2.276 138 R HA 0.034 4.374 4.340 0.000 0.000 0.203 138 R C 1.543 177.756 176.300 -0.145 0.000 1.017 138 R CA 0.554 56.620 56.100 -0.057 0.000 1.010 138 R CB 0.540 30.856 30.300 0.028 0.000 0.900 138 R HN 0.158 nan 8.270 nan 0.000 0.469 139 V N -0.290 119.444 119.914 -0.300 0.000 3.029 139 V HA -0.014 4.106 4.120 0.000 0.000 0.230 139 V C 1.649 177.434 176.094 -0.515 0.000 1.254 139 V CA 0.374 62.401 62.300 -0.456 0.000 1.276 139 V CB -0.006 31.433 31.823 -0.640 0.000 1.080 139 V HN 0.220 nan 8.190 nan 0.000 0.495 140 L N -0.915 119.906 121.223 -0.670 0.000 2.354 140 L HA 0.280 4.620 4.340 0.000 0.000 0.212 140 L C 2.058 178.776 176.870 -0.254 0.000 1.091 140 L CA 1.301 55.883 54.840 -0.430 0.000 0.828 140 L CB -0.299 41.514 42.059 -0.411 0.000 0.973 140 L HN 0.298 nan 8.230 nan 0.000 0.461 141 E N 1.220 121.291 120.200 -0.215 0.000 2.130 141 E HA -0.176 4.174 4.350 0.000 0.000 0.196 141 E C -0.673 175.849 176.600 -0.130 0.000 0.998 141 E CA 2.160 58.480 56.400 -0.132 0.000 0.806 141 E CB -0.648 28.999 29.700 -0.088 0.000 0.738 141 E HN 0.490 nan 8.360 nan 0.000 0.459 142 P HA -0.130 nan 4.420 nan 0.000 0.217 142 P C 1.018 178.246 177.300 -0.120 0.000 1.151 142 P CA 0.738 63.774 63.100 -0.108 0.000 0.828 142 P CB 0.166 31.807 31.700 -0.098 0.000 0.788 143 L N -1.314 119.823 121.223 -0.142 0.000 2.017 143 L HA -0.141 4.199 4.340 0.000 0.000 0.208 143 L C 2.177 178.953 176.870 -0.158 0.000 1.073 143 L CA 1.821 56.579 54.840 -0.137 0.000 0.745 143 L CB -1.873 40.094 42.059 -0.152 0.000 0.894 143 L HN 0.021 nan 8.230 nan 0.000 0.432 144 L N 0.114 121.224 121.223 -0.187 0.000 1.971 144 L HA -0.201 4.139 4.340 0.000 0.000 0.215 144 L C 2.805 179.495 176.870 -0.301 0.000 1.072 144 L CA 2.193 56.880 54.840 -0.255 0.000 0.758 144 L CB -1.560 40.349 42.059 -0.249 0.000 0.889 144 L HN 0.252 nan 8.230 nan 0.000 0.433 145 A N -0.956 121.708 122.820 -0.260 0.000 1.927 145 A HA -0.318 4.002 4.320 0.000 0.000 0.220 145 A C 2.380 179.823 177.584 -0.236 0.000 1.185 145 A CA 2.311 54.172 52.037 -0.294 0.000 0.639 145 A CB -0.600 18.344 19.000 -0.094 0.000 0.820 145 A HN 0.447 nan 8.150 nan 0.000 0.451 146 K N -0.649 119.663 120.400 -0.146 0.000 2.147 146 K HA -0.014 4.306 4.320 0.000 0.000 0.205 146 K C 1.512 178.053 176.600 -0.098 0.000 1.049 146 K CA 1.163 57.393 56.287 -0.095 0.000 0.936 146 K CB -0.202 32.255 32.500 -0.071 0.000 0.722 146 K HN 0.484 nan 8.250 nan 0.000 0.446 147 I N -0.033 120.458 120.570 -0.132 0.000 3.176 147 I HA -0.060 4.110 4.170 0.000 0.000 0.275 147 I C 1.349 177.458 176.117 -0.013 0.000 1.298 147 I CA 1.160 62.418 61.300 -0.069 0.000 1.445 147 I CB -0.640 37.293 38.000 -0.112 0.000 1.075 147 I HN 0.465 nan 8.210 nan 0.000 0.482 148 G N 1.465 110.140 108.800 -0.208 0.000 2.176 148 G HA2 -0.231 3.729 3.960 0.000 0.000 0.232 148 G HA3 -0.231 3.729 3.960 0.000 0.000 0.232 148 G C 0.314 174.836 174.900 -0.630 0.000 0.986 148 G CA -0.385 44.529 45.100 -0.310 0.000 0.643 148 G HN 0.321 nan 8.290 nan 0.000 0.522 149 I N 1.050 121.211 120.570 -0.682 0.000 2.428 149 I HA 0.436 4.606 4.170 0.000 0.000 0.289 149 I C 0.224 175.831 176.117 -0.850 0.000 1.019 149 I CA -0.672 60.135 61.300 -0.821 0.000 1.351 149 I CB 0.947 38.361 38.000 -0.978 0.000 1.412 149 I HN 0.118 nan 8.210 nan 0.000 0.513 150 H N 4.926 123.827 119.070 -0.283 0.000 2.792 150 H HA 0.393 4.949 4.556 0.000 0.000 0.298 150 H C -0.738 174.569 175.328 -0.035 0.000 1.042 150 H CA -0.467 55.500 56.048 -0.136 0.000 1.300 150 H CB 1.111 30.806 29.762 -0.112 0.000 1.431 150 H HN 0.499 nan 8.280 nan 0.000 0.496 151 Q N 2.531 122.376 119.800 0.075 0.000 2.389 151 Q HA 0.395 4.735 4.340 0.000 0.000 0.277 151 Q C -1.510 174.529 176.000 0.066 0.000 1.082 151 Q CA -1.057 54.811 55.803 0.110 0.000 0.810 151 Q CB 2.042 30.883 28.738 0.172 0.000 1.374 151 Q HN 0.449 nan 8.270 nan 0.000 0.422 152 Q N 2.145 121.980 119.800 0.059 0.000 2.295 152 Q HA 0.341 4.681 4.340 0.000 0.000 0.259 152 Q C -1.660 174.357 176.000 0.029 0.000 0.966 152 Q CA -0.245 55.578 55.803 0.033 0.000 0.763 152 Q CB 2.477 31.232 28.738 0.028 0.000 1.283 152 Q HN 0.770 nan 8.270 nan 0.000 0.445 153 T N 2.498 117.061 114.554 0.015 0.000 2.756 153 T HA 0.445 4.795 4.350 0.000 0.000 0.290 153 T C -0.159 174.540 174.700 -0.002 0.000 0.985 153 T CA -0.125 61.980 62.100 0.009 0.000 0.955 153 T CB 0.977 69.846 68.868 0.001 0.000 0.930 153 T HN 0.257 nan 8.240 nan 0.000 0.451 154 T N 4.580 119.132 114.554 -0.004 0.000 2.859 154 T HA 0.435 4.785 4.350 0.000 0.000 0.281 154 T C -0.472 174.208 174.700 -0.033 0.000 1.005 154 T CA -0.717 61.377 62.100 -0.011 0.000 1.025 154 T CB 0.990 69.855 68.868 -0.006 0.000 0.977 154 T HN 0.243 nan 8.240 nan 0.000 0.458 155 L N 4.305 125.496 121.223 -0.052 0.000 2.276 155 L HA 0.405 4.745 4.340 0.000 0.000 0.286 155 L C 0.058 176.869 176.870 -0.098 0.000 1.061 155 L CA -0.149 54.618 54.840 -0.121 0.000 0.807 155 L CB 0.733 42.678 42.059 -0.191 0.000 1.177 155 L HN 0.721 nan 8.230 nan 0.000 0.429 156 L N 4.854 126.019 121.223 -0.098 0.000 2.575 156 L HA 0.362 4.702 4.340 0.000 0.000 0.228 156 L C 0.719 177.560 176.870 -0.049 0.000 1.075 156 L CA 0.162 54.969 54.840 -0.054 0.000 0.867 156 L CB 0.034 42.074 42.059 -0.031 0.000 1.097 156 L HN 0.566 nan 8.230 nan 0.000 0.485 157 R N -0.718 119.722 120.500 -0.099 0.000 2.604 157 R HA 0.258 4.598 4.340 0.000 0.000 0.261 157 R C -1.395 174.813 176.300 -0.154 0.000 1.080 157 R CA -0.592 55.481 56.100 -0.046 0.000 0.917 157 R CB 1.321 31.619 30.300 -0.003 0.000 1.252 157 R HN 0.021 nan 8.270 nan 0.000 0.456 158 H N 0.364 119.416 119.070 -0.030 0.000 2.482 158 H HA 0.429 4.985 4.556 0.000 0.000 0.344 158 H C 0.038 175.296 175.328 -0.116 0.000 1.151 158 H CA -0.096 55.854 56.048 -0.163 0.000 1.300 158 H CB 2.092 31.687 29.762 -0.279 0.000 1.494 158 H HN 0.747 nan 8.280 nan 0.000 0.542 159 G N 2.671 111.395 108.800 -0.126 0.000 2.805 159 G HA2 0.379 4.339 3.960 0.000 0.000 0.283 159 G HA3 0.379 4.339 3.960 0.000 0.000 0.283 159 G C -1.219 173.652 174.900 -0.049 0.000 1.508 159 G CA -0.448 44.656 45.100 0.007 0.000 1.042 159 G HN 0.292 nan 8.290 nan 0.000 0.543 160 F N 1.992 122.010 119.950 0.113 0.000 2.420 160 F HA 0.303 4.831 4.527 0.000 0.000 0.352 160 F C 0.595 176.475 175.800 0.134 0.000 1.108 160 F CA -0.844 57.224 58.000 0.113 0.000 1.162 160 F CB 0.985 40.029 39.000 0.073 0.000 1.118 160 F HN 0.501 nan 8.300 nan 0.000 0.510 161 Y N 7.068 127.461 120.300 0.155 0.000 2.810 161 Y HA 0.059 4.609 4.550 0.000 0.000 0.332 161 Y C -1.374 174.594 175.900 0.113 0.000 1.243 161 Y CA -2.304 55.854 58.100 0.096 0.000 1.537 161 Y CB 0.533 39.027 38.460 0.057 0.000 1.265 161 Y HN 0.393 nan 8.280 nan 0.000 0.572 162 P HA 0.158 nan 4.420 nan 0.000 0.262 162 P C 0.595 177.902 177.300 0.010 0.000 1.304 162 P CA 0.879 63.791 63.100 -0.313 0.000 0.859 162 P CB 0.197 31.581 31.700 -0.525 0.000 1.310 163 A N 1.035 123.895 122.820 0.065 0.000 1.841 163 A HA 0.272 4.592 4.320 0.000 0.000 0.216 163 A C 1.404 179.048 177.584 0.100 0.000 1.199 163 A CA 1.978 54.066 52.037 0.086 0.000 0.621 163 A CB -1.534 17.541 19.000 0.124 0.000 0.835 163 A HN 0.457 nan 8.150 nan 0.000 0.445 164 G N -4.073 104.802 108.800 0.124 0.000 2.582 164 G HA2 0.392 4.352 3.960 0.000 0.000 0.222 164 G HA3 0.392 4.352 3.960 0.000 0.000 0.222 164 G C 1.097 176.045 174.900 0.079 0.000 1.311 164 G CA 0.685 45.843 45.100 0.095 0.000 0.915 164 G HN 2.234 nan 8.290 nan 0.000 0.528 165 G N -1.561 107.274 108.800 0.057 0.000 2.159 165 G HA2 0.298 4.258 3.960 0.000 0.000 0.256 165 G HA3 0.298 4.258 3.960 0.000 0.000 0.256 165 G C 1.515 176.435 174.900 0.033 0.000 0.977 165 G CA 1.194 46.324 45.100 0.049 0.000 0.652 165 G HN 2.408 nan 8.290 nan 0.000 0.531 166 G N -1.308 107.499 108.800 0.011 0.000 2.537 166 G HA2 0.675 4.635 3.960 0.000 0.000 0.273 166 G HA3 0.675 4.635 3.960 0.000 0.000 0.273 166 G C -0.540 174.338 174.900 -0.036 0.000 1.189 166 G CA 0.095 45.175 45.100 -0.034 0.000 0.881 166 G HN 1.087 nan 8.290 nan 0.000 0.535 167 V N 0.405 120.280 119.914 -0.064 0.000 2.668 167 V HA 0.476 4.596 4.120 0.000 0.000 0.304 167 V C -0.594 175.458 176.094 -0.071 0.000 1.071 167 V CA -0.604 61.670 62.300 -0.044 0.000 0.894 167 V CB 1.746 33.553 31.823 -0.026 0.000 1.008 167 V HN 0.587 nan 8.190 nan 0.000 0.425 168 V N 3.144 123.029 119.914 -0.048 0.000 2.709 168 V HA 0.955 5.075 4.120 0.000 0.000 0.308 168 V C -0.058 176.030 176.094 -0.009 0.000 1.062 168 V CA -0.396 61.875 62.300 -0.048 0.000 0.901 168 V CB 2.041 33.834 31.823 -0.050 0.000 1.003 168 V HN 1.080 nan 8.190 nan 0.000 0.425 169 A N 2.783 125.600 122.820 -0.004 0.000 2.422 169 A HA 0.886 5.206 4.320 0.000 0.000 0.302 169 A C -0.477 177.121 177.584 0.023 0.000 1.041 169 A CA -0.526 51.521 52.037 0.017 0.000 0.708 169 A CB 1.946 20.952 19.000 0.010 0.000 1.257 169 A HN 0.688 nan 8.150 nan 0.000 0.414 170 T N 1.632 116.212 114.554 0.043 0.000 2.841 170 T HA 0.475 4.825 4.350 0.000 0.000 0.283 170 T C -0.767 173.972 174.700 0.065 0.000 1.000 170 T CA -0.455 61.676 62.100 0.051 0.000 0.977 170 T CB 1.557 70.460 68.868 0.058 0.000 0.979 170 T HN 0.628 nan 8.240 nan 0.000 0.446 171 E N 2.393 122.629 120.200 0.060 0.000 2.191 171 E HA 0.612 4.962 4.350 0.000 0.000 0.278 171 E C -1.011 175.640 176.600 0.086 0.000 0.972 171 E CA -0.403 56.035 56.400 0.063 0.000 0.804 171 E CB 1.630 31.354 29.700 0.040 0.000 1.110 171 E HN 0.398 nan 8.360 nan 0.000 0.394 172 V N 1.465 121.439 119.914 0.101 0.000 3.160 172 V HA 0.585 4.705 4.120 0.000 0.000 0.310 172 V C -0.568 175.593 176.094 0.111 0.000 1.181 172 V CA -0.821 61.562 62.300 0.138 0.000 1.047 172 V CB 2.433 34.359 31.823 0.172 0.000 1.068 172 V HN 0.648 nan 8.190 nan 0.000 0.441 173 S N 1.947 117.720 115.700 0.120 0.000 2.603 173 S HA 0.488 4.958 4.470 0.000 0.000 0.274 173 S C -3.007 171.625 174.600 0.053 0.000 1.168 173 S CA -0.724 57.518 58.200 0.070 0.000 0.963 173 S CB 2.350 65.574 63.200 0.040 0.000 1.078 173 S HN 0.694 nan 8.310 nan 0.000 0.477 174 P HA -0.022 nan 4.420 nan 0.000 0.261 174 P C -0.253 176.975 177.300 -0.120 0.000 1.173 174 P CA -0.032 63.052 63.100 -0.028 0.000 0.760 174 P CB 0.267 31.967 31.700 -0.000 0.000 0.783 175 V N 3.928 123.674 119.914 -0.281 0.000 2.475 175 V HA -0.055 4.065 4.120 0.000 0.000 0.292 175 V C 1.851 177.720 176.094 -0.374 0.000 1.003 175 V CA 1.136 63.142 62.300 -0.491 0.000 1.120 175 V CB -0.165 31.052 31.823 -1.009 0.000 0.937 175 V HN 0.752 nan 8.190 nan 0.000 0.476 176 A N 5.194 127.859 122.820 -0.259 0.000 1.826 176 A HA 0.112 4.432 4.320 0.000 0.000 0.214 176 A C 1.120 178.585 177.584 -0.198 0.000 1.212 176 A CA 0.979 52.918 52.037 -0.163 0.000 0.605 176 A CB -0.054 18.890 19.000 -0.095 0.000 0.861 176 A HN 0.670 nan 8.150 nan 0.000 0.447 177 S N -1.818 113.749 115.700 -0.222 0.000 2.548 177 S HA 0.677 5.147 4.470 0.000 0.000 0.286 177 S C -1.326 173.140 174.600 -0.223 0.000 1.098 177 S CA -0.513 57.588 58.200 -0.164 0.000 0.930 177 S CB 1.196 64.365 63.200 -0.053 0.000 1.070 177 S HN 0.219 nan 8.310 nan 0.000 0.480 178 F N 2.471 122.395 119.950 -0.043 0.000 2.399 178 F HA 0.539 5.066 4.527 -0.000 0.000 0.328 178 F C 0.837 176.603 175.800 -0.057 0.000 1.084 178 F CA -0.650 57.308 58.000 -0.070 0.000 1.053 178 F CB 1.107 40.084 39.000 -0.038 0.000 1.209 178 F HN 0.426 nan 8.300 nan 0.000 0.502 179 N N -0.208 118.615 118.700 0.207 0.000 2.453 179 N HA 0.400 5.140 4.740 0.000 0.000 0.290 179 N C -1.211 174.318 175.510 0.032 0.000 1.250 179 N CA -0.599 52.497 53.050 0.076 0.000 0.815 179 N CB 1.643 40.146 38.487 0.027 0.000 1.381 179 N HN 0.327 nan 8.380 nan 0.000 0.510 180 T N 1.175 115.734 114.554 0.008 0.000 2.749 180 T HA 0.296 4.646 4.350 0.000 0.000 0.287 180 T C 0.039 174.728 174.700 -0.017 0.000 0.970 180 T CA -0.487 61.604 62.100 -0.015 0.000 0.980 180 T CB 0.543 69.404 68.868 -0.012 0.000 0.924 180 T HN 0.142 nan 8.240 nan 0.000 0.456 181 L N 4.229 125.438 121.223 -0.024 0.000 2.257 181 L HA 0.404 4.744 4.340 0.000 0.000 0.290 181 L C -0.330 176.543 176.870 0.006 0.000 1.044 181 L CA -0.361 54.471 54.840 -0.013 0.000 0.810 181 L CB 1.082 43.130 42.059 -0.019 0.000 1.193 181 L HN 0.719 nan 8.230 nan 0.000 0.425 182 Q N 5.285 125.090 119.800 0.008 0.000 2.456 182 Q HA 0.503 4.843 4.340 0.000 0.000 0.252 182 Q C -1.111 174.906 176.000 0.029 0.000 1.042 182 Q CA -0.191 55.620 55.803 0.013 0.000 0.766 182 Q CB 1.707 30.444 28.738 -0.001 0.000 1.196 182 Q HN 0.629 nan 8.270 nan 0.000 0.504 183 L N 0.175 121.436 121.223 0.063 0.000 2.313 183 L HA 0.810 5.150 4.340 0.000 0.000 0.268 183 L C 0.696 177.614 176.870 0.079 0.000 1.010 183 L CA -0.451 54.437 54.840 0.080 0.000 0.814 183 L CB 1.861 43.995 42.059 0.125 0.000 1.304 183 L HN 0.776 nan 8.230 nan 0.000 0.441 184 G N -0.161 108.682 108.800 0.070 0.000 3.482 184 G HA2 0.030 3.990 3.960 0.000 0.000 0.120 184 G HA3 0.030 3.990 3.960 0.000 0.000 0.120 184 G C -0.520 174.408 174.900 0.047 0.000 1.169 184 G CA -0.335 44.798 45.100 0.054 0.000 1.382 184 G HN 0.405 nan 8.290 nan 0.000 0.629 185 E N 1.061 121.277 120.200 0.028 0.000 2.338 185 E HA 0.256 4.606 4.350 0.000 0.000 0.272 185 E C 1.031 177.644 176.600 0.023 0.000 1.029 185 E CA -0.369 56.041 56.400 0.016 0.000 0.872 185 E CB 2.404 32.108 29.700 0.007 0.000 1.015 185 E HN 0.440 nan 8.360 nan 0.000 0.417 186 R N 2.211 122.716 120.500 0.009 0.000 2.115 186 R HA -0.093 4.247 4.340 0.000 0.000 0.230 186 R C 0.865 177.176 176.300 0.018 0.000 1.111 186 R CA 1.319 57.429 56.100 0.016 0.000 0.976 186 R CB -0.082 30.189 30.300 -0.047 0.000 0.870 186 R HN 0.817 nan 8.270 nan 0.000 0.445 187 G N -0.221 108.582 108.800 0.004 0.000 2.728 187 G HA2 -0.253 3.707 3.960 0.000 0.000 0.294 187 G HA3 -0.253 3.707 3.960 0.000 0.000 0.294 187 G C -1.169 173.733 174.900 0.003 0.000 1.342 187 G CA -0.357 44.747 45.100 0.006 0.000 0.866 187 G HN 0.360 nan 8.290 nan 0.000 0.534 188 N N -0.404 118.298 118.700 0.005 0.000 2.524 188 N HA 0.438 5.178 4.740 0.000 0.000 0.283 188 N C 1.133 176.652 175.510 0.015 0.000 1.142 188 N CA -0.386 52.667 53.050 0.006 0.000 0.984 188 N CB 0.860 39.349 38.487 0.003 0.000 1.155 188 N HN 0.538 nan 8.380 nan 0.000 0.467 189 I N 1.276 121.859 120.570 0.022 0.000 3.003 189 I HA -0.181 3.989 4.170 0.000 0.000 0.294 189 I C 1.375 177.505 176.117 0.022 0.000 1.237 189 I CA 0.310 61.633 61.300 0.037 0.000 1.417 189 I CB 0.554 38.584 38.000 0.052 0.000 1.340 189 I HN 0.290 nan 8.210 nan 0.000 0.594 190 V N 3.374 123.300 119.914 0.021 0.000 3.497 190 V HA 0.141 4.261 4.120 0.000 0.000 0.272 190 V C -0.064 176.018 176.094 -0.021 0.000 1.474 190 V CA 0.403 62.700 62.300 -0.005 0.000 1.025 190 V CB 0.199 32.020 31.823 -0.003 0.000 0.820 190 V HN 0.979 nan 8.190 nan 0.000 0.437 194 G N 0.623 109.396 108.800 -0.045 0.000 2.412 194 G HA2 0.628 4.588 3.960 0.000 0.000 0.318 194 G HA3 0.628 4.588 3.960 0.000 0.000 0.318 194 G C -1.150 173.717 174.900 -0.056 0.000 1.146 194 G CA -0.301 44.769 45.100 -0.051 0.000 0.882 194 G HN 0.570 nan 8.290 nan 0.000 0.501 195 E N 0.176 120.344 120.200 -0.053 0.000 2.321 195 E HA 0.443 4.793 4.350 0.000 0.000 0.281 195 E C -1.739 174.852 176.600 -0.016 0.000 0.910 195 E CA -0.607 55.753 56.400 -0.066 0.000 0.770 195 E CB 2.449 32.077 29.700 -0.120 0.000 1.225 195 E HN 0.301 nan 8.360 nan 0.000 0.417 196 V N 5.115 125.028 119.914 -0.002 0.000 2.495 196 V HA 0.434 4.554 4.120 0.000 0.000 0.298 196 V C -0.248 175.884 176.094 0.063 0.000 1.031 196 V CA -0.704 61.618 62.300 0.038 0.000 0.871 196 V CB 1.611 33.455 31.823 0.034 0.000 0.988 196 V HN 0.672 nan 8.190 nan 0.000 0.432 197 L N 5.916 127.191 121.223 0.086 0.000 2.294 197 L HA 0.562 4.902 4.340 0.000 0.000 0.283 197 L C -0.892 176.006 176.870 0.048 0.000 1.015 197 L CA -0.289 54.613 54.840 0.103 0.000 0.831 197 L CB 1.366 43.493 42.059 0.113 0.000 1.217 197 L HN 0.466 nan 8.230 nan 0.000 0.420 198 L N 3.880 125.108 121.223 0.008 0.000 2.307 198 L HA 0.747 5.087 4.340 0.000 0.000 0.284 198 L C -0.020 176.785 176.870 -0.110 0.000 1.023 198 L CA -0.364 54.431 54.840 -0.074 0.000 0.810 198 L CB 1.852 43.875 42.059 -0.060 0.000 1.231 198 L HN 0.632 nan 8.230 nan 0.000 0.423 199 A N 2.050 124.726 122.820 -0.241 0.000 2.522 199 A HA 0.604 4.924 4.320 0.000 0.000 0.285 199 A C 0.556 178.003 177.584 -0.229 0.000 1.198 199 A CA 0.086 51.995 52.037 -0.213 0.000 0.742 199 A CB 0.980 19.805 19.000 -0.292 0.000 1.176 199 A HN 0.989 nan 8.150 nan 0.000 0.444 200 G N 0.830 109.550 108.800 -0.133 0.000 2.179 200 G HA2 -0.083 3.877 3.960 0.000 0.000 0.257 200 G HA3 -0.083 3.877 3.960 0.000 0.000 0.257 200 G C 0.059 174.888 174.900 -0.118 0.000 1.010 200 G CA 0.564 45.596 45.100 -0.113 0.000 0.736 200 G HN 1.494 nan 8.290 nan 0.000 0.513 201 V N 1.029 120.869 119.914 -0.123 0.000 2.914 201 V HA 0.717 4.837 4.120 0.000 0.000 0.314 201 V C -1.681 174.359 176.094 -0.090 0.000 1.084 201 V CA -1.474 60.764 62.300 -0.102 0.000 0.963 201 V CB 2.354 34.108 31.823 -0.114 0.000 1.025 201 V HN 0.204 nan 8.190 nan 0.000 0.432 202 P HA 0.280 nan 4.420 nan 0.000 0.277 202 P C -0.124 177.076 177.300 -0.167 0.000 1.240 202 P CA -0.540 62.486 63.100 -0.123 0.000 0.798 202 P CB 1.111 32.757 31.700 -0.091 0.000 0.979 203 R N 0.877 121.206 120.500 -0.285 0.000 2.389 203 R HA -0.064 4.276 4.340 0.000 0.000 0.210 203 R C 0.604 176.725 176.300 -0.298 0.000 1.157 203 R CA 0.410 56.348 56.100 -0.269 0.000 1.169 203 R CB -0.221 29.935 30.300 -0.240 0.000 1.004 203 R HN 0.525 nan 8.270 nan 0.000 0.482 204 H N -2.105 116.964 119.070 -0.002 0.000 2.729 204 H HA 0.063 4.619 4.556 0.000 0.000 0.263 204 H C 1.842 177.172 175.328 0.003 0.000 0.961 204 H CA 0.388 56.437 56.048 0.001 0.000 1.217 204 H CB 0.601 30.363 29.762 -0.001 0.000 1.447 204 H HN -0.009 nan 8.280 nan 0.000 0.496 205 V N 0.824 120.782 119.914 0.072 0.000 2.488 205 V HA -0.066 4.054 4.120 0.000 0.000 0.246 205 V C 2.713 178.830 176.094 0.038 0.000 1.046 205 V CA 1.337 63.665 62.300 0.047 0.000 1.053 205 V CB -0.858 30.975 31.823 0.016 0.000 0.679 205 V HN 0.369 nan 8.190 nan 0.000 0.458 206 A N 0.358 123.192 122.820 0.022 0.000 1.845 206 A HA -0.248 4.072 4.320 0.000 0.000 0.215 206 A C 2.177 179.785 177.584 0.040 0.000 1.195 206 A CA 2.018 54.070 52.037 0.025 0.000 0.616 206 A CB -0.559 18.448 19.000 0.011 0.000 0.832 206 A HN 0.596 nan 8.150 nan 0.000 0.443 207 E N -0.515 119.718 120.200 0.054 0.000 2.049 207 E HA -0.241 4.109 4.350 0.000 0.000 0.198 207 E C 2.340 178.975 176.600 0.059 0.000 1.007 207 E CA 1.427 57.866 56.400 0.064 0.000 0.809 207 E CB -0.266 29.493 29.700 0.098 0.000 0.749 207 E HN 0.501 nan 8.360 nan 0.000 0.450 208 R N 0.770 121.309 120.500 0.064 0.000 2.103 208 R HA -0.189 4.151 4.340 0.000 0.000 0.242 208 R C 2.288 178.616 176.300 0.047 0.000 1.142 208 R CA 1.593 57.723 56.100 0.051 0.000 0.960 208 R CB -0.203 30.127 30.300 0.050 0.000 0.858 208 R HN 0.310 nan 8.270 nan 0.000 0.439 209 E N 0.173 120.402 120.200 0.048 0.000 2.046 209 E HA -0.132 4.218 4.350 0.000 0.000 0.190 209 E C 2.107 178.738 176.600 0.052 0.000 0.982 209 E CA 0.830 57.259 56.400 0.049 0.000 0.800 209 E CB 0.019 29.747 29.700 0.046 0.000 0.756 209 E HN 0.262 nan 8.360 nan 0.000 0.449 210 I N 1.392 121.991 120.570 0.048 0.000 2.179 210 I HA -0.242 3.928 4.170 0.000 0.000 0.242 210 I C 2.646 178.798 176.117 0.057 0.000 1.088 210 I CA 1.004 62.333 61.300 0.048 0.000 1.357 210 I CB -1.195 36.828 38.000 0.038 0.000 1.051 210 I HN 0.035 nan 8.210 nan 0.000 0.409 211 A N 1.237 124.088 122.820 0.051 0.000 1.870 211 A HA -0.300 4.020 4.320 0.000 0.000 0.219 211 A C 2.423 180.040 177.584 0.055 0.000 1.224 211 A CA 3.197 55.263 52.037 0.048 0.000 0.650 211 A CB -1.413 17.610 19.000 0.038 0.000 0.836 211 A HN 0.442 nan 8.150 nan 0.000 0.454 212 T N 0.505 115.093 114.554 0.056 0.000 2.685 212 T HA -0.198 4.152 4.350 0.000 0.000 0.268 212 T C 1.789 176.549 174.700 0.101 0.000 1.034 212 T CA 1.694 63.831 62.100 0.062 0.000 1.149 212 T CB -0.515 68.388 68.868 0.058 0.000 0.860 212 T HN 0.383 nan 8.240 nan 0.000 0.449 213 L N 0.662 121.963 121.223 0.131 0.000 1.994 213 L HA -0.070 4.270 4.340 0.000 0.000 0.208 213 L C 3.038 180.064 176.870 0.261 0.000 1.071 213 L CA 1.325 56.303 54.840 0.231 0.000 0.745 213 L CB -0.694 41.451 42.059 0.144 0.000 0.892 213 L HN 0.246 nan 8.230 nan 0.000 0.431 214 A N 0.190 123.099 122.820 0.148 0.000 2.125 214 A HA -0.088 4.232 4.320 0.000 0.000 0.219 214 A C 2.299 179.923 177.584 0.066 0.000 1.156 214 A CA 1.370 53.476 52.037 0.115 0.000 0.671 214 A CB -1.043 18.002 19.000 0.074 0.000 0.794 214 A HN 0.485 nan 8.150 nan 0.000 0.459 215 G N -0.523 108.307 108.800 0.049 0.000 2.443 215 G HA2 -0.035 3.925 3.960 0.000 0.000 0.219 215 G HA3 -0.035 3.925 3.960 0.000 0.000 0.219 215 G C 1.340 176.189 174.900 -0.086 0.000 1.131 215 G CA 1.461 46.557 45.100 -0.007 0.000 0.775 215 G HN 0.810 nan 8.290 nan 0.000 0.547 216 S N -1.450 114.142 115.700 -0.181 0.000 2.787 216 S HA 0.501 4.971 4.470 0.000 0.000 0.255 216 S C -0.209 173.918 174.600 -0.788 0.000 1.051 216 S CA -0.647 57.275 58.200 -0.463 0.000 1.124 216 S CB 0.355 63.208 63.200 -0.578 0.000 1.104 216 S HN 0.058 nan 8.310 nan 0.000 0.623 217 F N 2.107 122.062 119.950 0.008 0.000 2.603 217 F HA 0.581 5.108 4.527 0.000 0.000 0.317 217 F C -0.110 175.702 175.800 0.020 0.000 1.066 217 F CA -1.072 56.937 58.000 0.014 0.000 0.941 217 F CB 1.846 40.856 39.000 0.018 0.000 1.291 217 F HN -0.094 nan 8.300 nan 0.000 0.472 218 S N 2.829 118.674 115.700 0.242 0.000 2.665 218 S HA 0.467 4.937 4.470 0.000 0.000 0.230 218 S C -0.556 174.139 174.600 0.160 0.000 1.326 218 S CA -0.646 57.644 58.200 0.149 0.000 1.055 218 S CB -0.475 62.785 63.200 0.100 0.000 1.178 218 S HN 0.399 nan 8.310 nan 0.000 0.489 219 L N 3.695 125.008 121.223 0.151 0.000 2.433 219 L HA 0.152 4.492 4.340 0.000 0.000 0.275 219 L C 2.027 178.975 176.870 0.129 0.000 1.128 219 L CA -0.282 54.631 54.840 0.121 0.000 0.875 219 L CB 0.146 42.257 42.059 0.087 0.000 1.171 219 L HN 0.786 nan 8.230 nan 0.000 0.463 220 H N 3.654 122.744 119.070 0.032 0.000 2.457 220 H HA 0.045 4.601 4.556 0.000 0.000 0.294 220 H C -0.222 175.117 175.328 0.018 0.000 1.064 220 H CA 0.683 56.745 56.048 0.024 0.000 1.330 220 H CB 0.721 30.494 29.762 0.019 0.000 1.395 220 H HN 0.671 nan 8.280 nan 0.000 0.541 221 E N 0.350 120.490 120.200 -0.100 0.000 2.343 221 E HA 0.182 4.532 4.350 0.000 0.000 0.278 221 E C -1.344 175.219 176.600 -0.062 0.000 0.910 221 E CA -0.610 55.694 56.400 -0.160 0.000 0.757 221 E CB 2.189 31.760 29.700 -0.216 0.000 1.218 221 E HN 0.291 nan 8.360 nan 0.000 0.435 222 Q N 1.863 121.635 119.800 -0.047 0.000 2.523 222 Q HA 0.400 4.740 4.340 0.000 0.000 0.251 222 Q C -0.842 175.145 176.000 -0.022 0.000 1.033 222 Q CA -0.557 55.234 55.803 -0.019 0.000 0.746 222 Q CB 1.001 29.741 28.738 0.003 0.000 1.189 222 Q HN 0.246 nan 8.270 nan 0.000 0.508 223 N N 2.605 121.282 118.700 -0.039 0.000 2.456 223 N HA 0.462 5.202 4.740 0.000 0.000 0.288 223 N C -0.842 174.660 175.510 -0.014 0.000 1.059 223 N CA -0.286 52.745 53.050 -0.032 0.000 0.946 223 N CB 1.594 40.027 38.487 -0.089 0.000 1.150 223 N HN 0.458 nan 8.380 nan 0.000 0.479 224 I N 2.171 122.768 120.570 0.044 0.000 2.378 224 I HA 0.165 4.335 4.170 0.000 0.000 0.291 224 I C -0.561 175.664 176.117 0.179 0.000 0.992 224 I CA -0.578 60.764 61.300 0.070 0.000 1.154 224 I CB 1.050 39.078 38.000 0.046 0.000 1.315 224 I HN 0.301 nan 8.210 nan 0.000 0.448 225 H N 5.065 124.139 119.070 0.008 0.000 2.638 225 H HA 0.441 4.997 4.556 -0.000 0.000 0.317 225 H C -0.767 174.560 175.328 -0.002 0.000 1.006 225 H CA -0.756 55.299 56.048 0.011 0.000 1.222 225 H CB 0.847 30.624 29.762 0.025 0.000 1.419 225 H HN 0.368 nan 8.280 nan 0.000 0.489 226 N N 4.098 122.820 118.700 0.036 0.000 2.425 226 N HA 0.272 5.012 4.740 0.000 0.000 0.268 226 N C -0.634 174.862 175.510 -0.024 0.000 0.991 226 N CA -0.393 52.654 53.050 -0.006 0.000 0.931 226 N CB 1.298 39.774 38.487 -0.019 0.000 1.130 226 N HN 0.465 nan 8.380 nan 0.000 0.493 227 L N 2.994 124.214 121.223 -0.005 0.000 2.331 227 L HA 0.565 4.905 4.340 0.000 0.000 0.275 227 L C -1.982 174.898 176.870 0.016 0.000 1.022 227 L CA -1.959 52.895 54.840 0.024 0.000 0.812 227 L CB 1.497 43.600 42.059 0.074 0.000 1.257 227 L HN 0.195 nan 8.230 nan 0.000 0.435 228 P HA 0.110 nan 4.420 nan 0.000 0.268 228 P C 0.213 177.525 177.300 0.021 0.000 1.208 228 P CA -0.145 62.968 63.100 0.021 0.000 0.777 228 P CB 0.548 32.267 31.700 0.031 0.000 0.875 229 R N 1.298 121.798 120.500 0.001 0.000 2.159 229 R HA -0.179 4.161 4.340 0.000 0.000 0.237 229 R C 1.676 177.983 176.300 0.011 0.000 1.131 229 R CA 1.176 57.269 56.100 -0.012 0.000 0.982 229 R CB -0.517 29.772 30.300 -0.018 0.000 0.868 229 R HN 0.610 nan 8.270 nan 0.000 0.453 230 D N 1.038 121.455 120.400 0.028 0.000 2.149 230 D HA -0.228 4.412 4.640 0.000 0.000 0.194 230 D C 1.337 177.682 176.300 0.075 0.000 1.001 230 D CA 1.445 55.471 54.000 0.044 0.000 0.849 230 D CB 0.114 40.942 40.800 0.046 0.000 0.939 230 D HN 0.171 nan 8.370 nan 0.000 0.449 231 Q N -0.218 119.647 119.800 0.109 0.000 2.515 231 Q HA 0.180 4.520 4.340 0.000 0.000 0.214 231 Q C 0.554 176.690 176.000 0.227 0.000 0.971 231 Q CA 0.474 56.403 55.803 0.211 0.000 0.952 231 Q CB -0.114 28.805 28.738 0.303 0.000 0.999 231 Q HN 0.397 nan 8.270 nan 0.000 0.524 232 G N 0.821 109.675 108.800 0.090 0.000 2.860 232 G HA2 -0.209 3.751 3.960 0.000 0.000 0.553 232 G HA3 -0.209 3.751 3.960 0.000 0.000 0.553 232 G C -2.738 172.088 174.900 -0.122 0.000 1.439 232 G CA -0.546 44.570 45.100 0.027 0.000 0.879 232 G HN 0.177 nan 8.290 nan 0.000 0.545 233 P HA 0.498 nan 4.420 nan 0.000 0.280 233 P C 0.302 177.310 177.300 -0.487 0.000 1.300 233 P CA 0.965 63.911 63.100 -0.257 0.000 0.785 233 P CB 1.000 32.613 31.700 -0.145 0.000 0.874 234 G N 2.336 110.622 108.800 -0.857 0.000 2.718 234 G HA2 0.488 4.448 3.960 0.000 0.000 0.295 234 G HA3 0.488 4.448 3.960 0.000 0.000 0.295 234 G C -1.790 172.645 174.900 -0.775 0.000 1.421 234 G CA -0.497 43.767 45.100 -1.394 0.000 0.902 234 G HN 0.499 nan 8.290 nan 0.000 0.501 235 N N -0.476 118.065 118.700 -0.265 0.000 2.425 235 N HA 0.661 5.401 4.740 0.000 0.000 0.289 235 N C -1.361 174.237 175.510 0.146 0.000 1.074 235 N CA -0.311 52.719 53.050 -0.033 0.000 0.905 235 N CB 2.364 40.830 38.487 -0.035 0.000 1.586 235 N HN 0.406 nan 8.380 nan 0.000 0.490 236 T N 1.506 116.172 114.554 0.187 0.000 2.971 236 T HA 0.456 4.806 4.350 0.000 0.000 0.304 236 T C -1.348 173.450 174.700 0.163 0.000 1.038 236 T CA -0.495 61.729 62.100 0.207 0.000 1.007 236 T CB 1.494 70.513 68.868 0.251 0.000 1.055 236 T HN 0.287 nan 8.240 nan 0.000 0.451 237 V N 3.577 123.583 119.914 0.154 0.000 2.555 237 V HA 0.938 5.058 4.120 0.000 0.000 0.302 237 V C -0.824 175.341 176.094 0.119 0.000 1.038 237 V CA -0.285 62.082 62.300 0.112 0.000 0.887 237 V CB 1.668 33.538 31.823 0.077 0.000 0.991 237 V HN 1.070 nan 8.190 nan 0.000 0.434 238 S N 6.389 122.117 115.700 0.047 0.000 2.564 238 S HA 0.818 5.288 4.470 0.000 0.000 0.274 238 S C -1.135 173.387 174.600 -0.129 0.000 1.124 238 S CA -0.799 57.354 58.200 -0.079 0.000 0.869 238 S CB 1.877 64.980 63.200 -0.161 0.000 1.105 238 S HN 1.091 nan 8.310 nan 0.000 0.472 239 L N 1.205 122.312 121.223 -0.193 0.000 2.438 239 L HA 0.605 4.945 4.340 0.000 0.000 0.270 239 L C -0.931 175.838 176.870 -0.168 0.000 0.972 239 L CA -0.342 54.395 54.840 -0.171 0.000 0.831 239 L CB 1.886 43.816 42.059 -0.216 0.000 1.273 239 L HN 0.999 nan 8.230 nan 0.000 0.405 240 E N 3.581 123.694 120.200 -0.145 0.000 2.175 240 E HA 0.466 4.816 4.350 0.000 0.000 0.278 240 E C -1.552 175.025 176.600 -0.038 0.000 0.969 240 E CA -0.684 55.644 56.400 -0.120 0.000 0.796 240 E CB 1.843 31.480 29.700 -0.105 0.000 1.104 240 E HN 0.407 nan 8.360 nan 0.000 0.395 241 V N 5.331 125.257 119.914 0.020 0.000 2.235 241 V HA 0.133 4.253 4.120 0.000 0.000 0.266 241 V C -0.089 176.069 176.094 0.107 0.000 1.055 241 V CA -0.523 61.848 62.300 0.119 0.000 0.844 241 V CB 0.666 32.685 31.823 0.326 0.000 1.097 241 V HN 0.761 nan 8.190 nan 0.000 0.453 242 E N 2.597 122.832 120.200 0.058 0.000 1.944 242 E HA 0.233 4.583 4.350 0.000 0.000 0.272 242 E C 0.160 176.797 176.600 0.061 0.000 1.195 242 E CA -0.077 56.351 56.400 0.046 0.000 0.926 242 E CB 0.480 30.195 29.700 0.024 0.000 1.051 242 E HN 0.642 nan 8.360 nan 0.000 0.404 243 S N 2.990 118.741 115.700 0.084 0.000 2.666 243 S HA 0.116 4.586 4.470 0.000 0.000 0.279 243 S C 1.080 175.705 174.600 0.042 0.000 1.149 243 S CA -0.723 57.518 58.200 0.068 0.000 1.020 243 S CB 0.912 64.165 63.200 0.089 0.000 1.127 243 S HN 0.562 nan 8.310 nan 0.000 0.537 244 E N 1.115 121.333 120.200 0.030 0.000 2.028 244 E HA -0.078 4.272 4.350 0.000 0.000 0.190 244 E C 0.957 177.568 176.600 0.019 0.000 0.984 244 E CA 0.814 57.224 56.400 0.018 0.000 0.800 244 E CB -0.123 29.584 29.700 0.012 0.000 0.758 244 E HN 0.379 nan 8.360 nan 0.000 0.448 245 N N 0.241 118.956 118.700 0.026 0.000 2.398 245 N HA 0.147 4.887 4.740 0.000 0.000 0.188 245 N C 0.262 175.791 175.510 0.031 0.000 1.122 245 N CA 0.381 53.446 53.050 0.025 0.000 0.866 245 N CB 1.311 39.814 38.487 0.027 0.000 0.970 245 N HN 0.173 nan 8.380 nan 0.000 0.462 246 I N -0.797 119.799 120.570 0.043 0.000 2.836 246 I HA 0.090 4.260 4.170 0.000 0.000 0.298 246 I C -1.617 174.530 176.117 0.050 0.000 1.600 246 I CA -0.322 61.003 61.300 0.042 0.000 0.972 246 I CB 2.150 40.192 38.000 0.071 0.000 1.385 246 I HN -0.268 nan 8.210 nan 0.000 0.520 247 T N 4.614 119.173 114.554 0.010 0.000 2.812 247 T HA 0.510 4.860 4.350 0.000 0.000 0.282 247 T C -0.858 173.800 174.700 -0.071 0.000 0.990 247 T CA -0.537 61.558 62.100 -0.009 0.000 0.960 247 T CB 1.834 70.681 68.868 -0.036 0.000 0.948 247 T HN 0.439 nan 8.240 nan 0.000 0.438 248 E N 1.676 121.810 120.200 -0.110 0.000 2.355 248 E HA 0.667 5.017 4.350 0.000 0.000 0.261 248 E C -0.672 175.674 176.600 -0.423 0.000 0.943 248 E CA -0.933 55.270 56.400 -0.329 0.000 0.806 248 E CB 2.930 32.293 29.700 -0.561 0.000 1.286 248 E HN 0.469 nan 8.360 nan 0.000 0.424 249 R N 1.255 121.314 120.500 -0.734 0.000 2.561 249 R HA 0.376 4.716 4.340 0.000 0.000 0.266 249 R C -1.840 173.768 176.300 -1.154 0.000 1.091 249 R CA -0.368 55.291 56.100 -0.735 0.000 0.927 249 R CB 0.741 30.701 30.300 -0.566 0.000 1.240 249 R HN 0.286 nan 8.270 nan 0.000 0.449 250 F N 3.812 123.398 119.950 -0.607 0.000 2.546 250 F HA 0.658 5.185 4.527 0.000 0.000 0.320 250 F C -0.683 174.799 175.800 -0.531 0.000 1.076 250 F CA -0.660 57.078 58.000 -0.436 0.000 0.928 250 F CB 1.613 40.467 39.000 -0.244 0.000 1.189 250 F HN 0.275 nan 8.300 nan 0.000 0.465 251 F N 0.565 120.569 119.950 0.090 0.000 2.613 251 F HA 0.787 5.314 4.527 -0.000 0.000 0.310 251 F C -0.907 174.918 175.800 0.041 0.000 1.085 251 F CA -1.303 56.727 58.000 0.050 0.000 0.945 251 F CB 1.895 40.907 39.000 0.020 0.000 1.298 251 F HN 0.092 nan 8.300 nan 0.000 0.455 252 V N 2.367 122.434 119.914 0.255 0.000 2.668 252 V HA 0.426 4.546 4.120 0.000 0.000 0.304 252 V C -1.071 175.115 176.094 0.152 0.000 1.071 252 V CA -0.813 61.582 62.300 0.157 0.000 0.894 252 V CB 2.286 34.178 31.823 0.115 0.000 1.008 252 V HN 0.576 nan 8.190 nan 0.000 0.425 253 V N 4.066 124.055 119.914 0.124 0.000 2.364 253 V HA 0.504 4.624 4.120 0.000 0.000 0.272 253 V C 1.065 177.230 176.094 0.119 0.000 1.036 253 V CA -0.106 62.276 62.300 0.136 0.000 0.880 253 V CB 1.454 33.356 31.823 0.131 0.000 0.991 253 V HN 1.020 nan 8.190 nan 0.000 0.460 254 G N 4.305 113.172 108.800 0.112 0.000 2.305 254 G HA2 0.173 4.133 3.960 0.000 0.000 0.243 254 G HA3 0.173 4.133 3.960 0.000 0.000 0.243 254 G C -0.017 174.929 174.900 0.076 0.000 1.288 254 G CA -0.067 45.079 45.100 0.077 0.000 0.901 254 G HN 0.608 nan 8.290 nan 0.000 0.516 255 E N 1.194 121.430 120.200 0.060 0.000 2.330 255 E HA 0.194 4.544 4.350 0.000 0.000 0.256 255 E C 1.420 178.033 176.600 0.023 0.000 1.146 255 E CA -0.582 55.850 56.400 0.054 0.000 0.945 255 E CB 1.108 30.841 29.700 0.055 0.000 1.182 255 E HN 0.537 nan 8.360 nan 0.000 0.480 256 K N 0.759 121.164 120.400 0.007 0.000 1.969 256 K HA -0.086 4.234 4.320 0.000 0.000 0.216 256 K C 1.176 177.774 176.600 -0.004 0.000 1.048 256 K CA 1.273 57.553 56.287 -0.012 0.000 0.948 256 K CB -0.106 32.379 32.500 -0.025 0.000 0.726 256 K HN 0.113 nan 8.250 nan 0.000 0.442 257 R N 1.265 121.767 120.500 0.003 0.000 4.306 257 R HA 0.241 4.581 4.340 0.000 0.000 0.266 257 R C -1.222 175.086 176.300 0.014 0.000 1.624 257 R CA -0.157 55.947 56.100 0.007 0.000 1.487 257 R CB 0.505 30.808 30.300 0.006 0.000 1.441 257 R HN -0.022 nan 8.270 nan 0.000 0.750 258 V N 0.565 120.489 119.914 0.017 0.000 2.623 258 V HA 0.158 4.278 4.120 0.000 0.000 0.304 258 V C -0.011 176.096 176.094 0.021 0.000 1.054 258 V CA -0.733 61.580 62.300 0.023 0.000 0.882 258 V CB 2.136 33.978 31.823 0.032 0.000 1.002 258 V HN 0.406 nan 8.190 nan 0.000 0.424 259 S N 4.256 119.969 115.700 0.022 0.000 2.603 259 S HA 0.529 4.999 4.470 0.000 0.000 0.268 259 S C 1.588 176.204 174.600 0.027 0.000 1.317 259 S CA 0.340 58.553 58.200 0.021 0.000 1.012 259 S CB 1.702 64.913 63.200 0.019 0.000 0.926 259 S HN 1.220 nan 8.310 nan 0.000 0.539 260 A N 2.790 125.627 122.820 0.028 0.000 1.903 260 A HA -0.168 4.152 4.320 0.000 0.000 0.219 260 A C 1.951 179.558 177.584 0.037 0.000 1.191 260 A CA 2.416 54.473 52.037 0.034 0.000 0.638 260 A CB -1.326 17.695 19.000 0.036 0.000 0.823 260 A HN 0.943 nan 8.150 nan 0.000 0.451 261 E N -0.845 119.374 120.200 0.033 0.000 2.152 261 E HA -0.023 4.327 4.350 0.000 0.000 0.192 261 E C 1.963 178.584 176.600 0.035 0.000 0.983 261 E CA 0.907 57.328 56.400 0.034 0.000 0.818 261 E CB -0.162 29.555 29.700 0.027 0.000 0.758 261 E HN 0.390 nan 8.360 nan 0.000 0.467 262 V N -0.018 119.915 119.914 0.033 0.000 2.307 262 V HA -0.235 3.885 4.120 0.000 0.000 0.245 262 V C 2.169 178.287 176.094 0.041 0.000 1.045 262 V CA 1.287 63.608 62.300 0.033 0.000 1.024 262 V CB -0.503 31.338 31.823 0.030 0.000 0.651 262 V HN 0.131 nan 8.190 nan 0.000 0.449 263 V N 0.554 120.495 119.914 0.044 0.000 2.219 263 V HA -0.326 3.794 4.120 0.000 0.000 0.248 263 V C 2.799 178.927 176.094 0.057 0.000 1.053 263 V CA 2.388 64.720 62.300 0.053 0.000 1.009 263 V CB -1.401 30.454 31.823 0.054 0.000 0.636 263 V HN 0.556 nan 8.190 nan 0.000 0.445 264 A N 0.065 122.919 122.820 0.056 0.000 1.903 264 A HA -0.276 4.044 4.320 0.000 0.000 0.219 264 A C 2.402 180.027 177.584 0.069 0.000 1.191 264 A CA 2.843 54.918 52.037 0.063 0.000 0.638 264 A CB -1.066 17.971 19.000 0.063 0.000 0.823 264 A HN 0.709 nan 8.150 nan 0.000 0.451 265 A N -1.095 121.760 122.820 0.058 0.000 1.972 265 A HA -0.211 4.109 4.320 0.000 0.000 0.219 265 A C 2.093 179.709 177.584 0.053 0.000 1.169 265 A CA 1.674 53.744 52.037 0.055 0.000 0.635 265 A CB -0.527 18.497 19.000 0.040 0.000 0.810 265 A HN 0.716 nan 8.150 nan 0.000 0.446 266 Q N -0.756 119.074 119.800 0.051 0.000 2.079 266 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 266 Q C 2.144 178.172 176.000 0.047 0.000 0.974 266 Q CA 1.273 57.104 55.803 0.047 0.000 0.840 266 Q CB -0.286 28.483 28.738 0.051 0.000 0.898 266 Q HN 0.696 nan 8.270 nan 0.000 0.430 267 L N 0.627 121.883 121.223 0.056 0.000 2.093 267 L HA -0.158 4.182 4.340 0.000 0.000 0.208 267 L C 2.136 179.024 176.870 0.030 0.000 1.085 267 L CA 0.969 55.836 54.840 0.044 0.000 0.755 267 L CB -0.093 41.995 42.059 0.048 0.000 0.904 267 L HN 0.126 nan 8.230 nan 0.000 0.435 268 V N -0.289 119.682 119.914 0.095 0.000 2.427 268 V HA -0.285 3.835 4.120 0.000 0.000 0.248 268 V C 2.470 178.636 176.094 0.121 0.000 1.051 268 V CA 1.738 64.159 62.300 0.201 0.000 1.048 268 V CB -0.659 31.305 31.823 0.235 0.000 0.666 268 V HN 0.421 nan 8.190 nan 0.000 0.456 269 K N 0.588 121.021 120.400 0.056 0.000 1.991 269 K HA -0.251 4.069 4.320 0.000 0.000 0.212 269 K C 2.294 178.884 176.600 -0.017 0.000 1.049 269 K CA 2.224 58.525 56.287 0.024 0.000 0.932 269 K CB -0.203 32.310 32.500 0.021 0.000 0.717 269 K HN 0.756 nan 8.250 nan 0.000 0.441 270 E N 0.138 120.305 120.200 -0.054 0.000 2.038 270 E HA -0.205 4.145 4.350 0.000 0.000 0.195 270 E C 1.999 178.363 176.600 -0.395 0.000 1.000 270 E CA 1.716 58.019 56.400 -0.162 0.000 0.803 270 E CB -0.490 29.143 29.700 -0.113 0.000 0.750 270 E HN 0.082 nan 8.360 nan 0.000 0.448 271 V N 1.788 121.441 119.914 -0.434 0.000 2.324 271 V HA -0.285 3.835 4.120 0.000 0.000 0.250 271 V C 2.343 178.344 176.094 -0.155 0.000 1.060 271 V CA 2.181 64.148 62.300 -0.555 0.000 1.042 271 V CB -0.607 30.951 31.823 -0.442 0.000 0.650 271 V HN 0.223 nan 8.190 nan 0.000 0.450 272 K N -0.148 120.274 120.400 0.037 0.000 2.001 272 K HA -0.122 4.198 4.320 0.000 0.000 0.208 272 K C 2.407 179.005 176.600 -0.003 0.000 1.048 272 K CA 1.363 57.696 56.287 0.076 0.000 0.932 272 K CB -0.269 32.276 32.500 0.076 0.000 0.715 272 K HN 0.385 nan 8.250 nan 0.000 0.437 273 R N -0.164 120.316 120.500 -0.034 0.000 2.119 273 R HA -0.242 4.098 4.340 0.000 0.000 0.246 273 R C 2.346 178.639 176.300 -0.012 0.000 1.146 273 R CA 2.011 58.093 56.100 -0.030 0.000 0.962 273 R CB -0.620 29.662 30.300 -0.031 0.000 0.863 273 R HN 0.301 nan 8.270 nan 0.000 0.442 274 Y N 1.268 121.450 120.300 -0.196 0.000 2.089 274 Y HA -0.200 4.350 4.550 -0.000 0.000 0.282 274 Y C 1.965 177.833 175.900 -0.053 0.000 1.139 274 Y CA 1.301 59.321 58.100 -0.134 0.000 1.123 274 Y CB -0.564 37.706 38.460 -0.317 0.000 0.980 274 Y HN -0.104 nan 8.280 nan 0.000 0.493 275 L N 0.889 122.040 121.223 -0.121 0.000 2.129 275 L HA -0.158 4.182 4.340 0.000 0.000 0.212 275 L C 2.456 179.248 176.870 -0.130 0.000 1.087 275 L CA 1.883 56.625 54.840 -0.163 0.000 0.757 275 L CB -1.816 40.258 42.059 0.025 0.000 0.896 275 L HN 0.418 nan 8.230 nan 0.000 0.434 276 A N -1.729 121.041 122.820 -0.082 0.000 2.277 276 A HA 0.104 4.424 4.320 0.000 0.000 0.208 276 A C 1.105 178.643 177.584 -0.076 0.000 1.202 276 A CA 0.959 52.958 52.037 -0.063 0.000 0.762 276 A CB -0.575 18.401 19.000 -0.040 0.000 0.770 276 A HN 0.446 nan 8.150 nan 0.000 0.487 277 S N -2.691 112.937 115.700 -0.118 0.000 2.579 277 S HA 0.382 4.852 4.470 0.000 0.000 0.272 277 S C 0.637 175.162 174.600 -0.126 0.000 1.141 277 S CA 0.342 58.485 58.200 -0.094 0.000 0.843 277 S CB 0.999 64.154 63.200 -0.075 0.000 1.122 277 S HN 0.514 nan 8.310 nan 0.000 0.468 278 T N 0.402 114.912 114.554 -0.074 0.000 3.085 278 T HA 0.307 4.657 4.350 0.000 0.000 0.263 278 T C 1.022 175.692 174.700 -0.050 0.000 1.127 278 T CA 0.460 62.520 62.100 -0.066 0.000 1.103 278 T CB -0.697 68.152 68.868 -0.031 0.000 0.921 278 T HN 1.242 nan 8.240 nan 0.000 0.510 279 A N 1.285 124.088 122.820 -0.029 0.000 2.561 279 A HA 0.579 4.899 4.320 0.000 0.000 0.251 279 A C 1.867 179.493 177.584 0.069 0.000 1.062 279 A CA 0.252 52.316 52.037 0.045 0.000 0.761 279 A CB -0.420 18.632 19.000 0.086 0.000 0.986 279 A HN 0.543 nan 8.150 nan 0.000 0.510 280 A N 3.234 126.128 122.820 0.123 0.000 1.859 280 A HA 0.093 4.413 4.320 0.000 0.000 0.217 280 A C 1.388 179.156 177.584 0.307 0.000 1.198 280 A CA 2.083 54.219 52.037 0.166 0.000 0.629 280 A CB -1.179 17.909 19.000 0.148 0.000 0.830 280 A HN 2.082 nan 8.150 nan 0.000 0.446 281 V N -2.775 117.311 119.914 0.286 0.000 2.713 281 V HA 0.760 4.880 4.120 0.000 0.000 0.307 281 V C 0.397 176.683 176.094 0.319 0.000 1.052 281 V CA -0.414 62.042 62.300 0.260 0.000 0.967 281 V CB 1.075 32.921 31.823 0.039 0.000 1.019 281 V HN 0.659 nan 8.190 nan 0.000 0.459 282 G N 2.153 111.095 108.800 0.237 0.000 2.504 282 G HA2 0.383 4.343 3.960 0.000 0.000 0.288 282 G HA3 0.383 4.343 3.960 0.000 0.000 0.288 282 G C 0.425 175.433 174.900 0.180 0.000 1.182 282 G CA -0.210 45.045 45.100 0.259 0.000 0.894 282 G HN 0.871 nan 8.290 nan 0.000 0.521 283 E N -0.023 120.295 120.200 0.197 0.000 2.114 283 E HA -0.274 4.076 4.350 0.000 0.000 0.199 283 E C 1.785 178.475 176.600 0.151 0.000 1.008 283 E CA 1.563 58.070 56.400 0.178 0.000 0.810 283 E CB -0.287 29.517 29.700 0.173 0.000 0.739 283 E HN 0.643 nan 8.360 nan 0.000 0.456 284 Y N 1.177 121.452 120.300 -0.042 0.000 2.163 284 Y HA -0.139 4.411 4.550 0.000 0.000 0.288 284 Y C 2.278 178.126 175.900 -0.086 0.000 1.136 284 Y CA 0.992 59.005 58.100 -0.146 0.000 1.147 284 Y CB -0.431 37.831 38.460 -0.330 0.000 0.987 284 Y HN 0.023 nan 8.280 nan 0.000 0.509 285 L N 0.583 121.742 121.223 -0.107 0.000 2.201 285 L HA -0.005 4.335 4.340 0.000 0.000 0.212 285 L C 2.297 179.002 176.870 -0.275 0.000 1.105 285 L CA 1.868 56.639 54.840 -0.115 0.000 0.775 285 L CB -1.286 40.785 42.059 0.019 0.000 0.913 285 L HN 0.257 nan 8.230 nan 0.000 0.440 286 A N -0.726 121.960 122.820 -0.224 0.000 1.858 286 A HA -0.214 4.106 4.320 0.000 0.000 0.216 286 A C 2.014 179.505 177.584 -0.156 0.000 1.190 286 A CA 1.758 53.579 52.037 -0.359 0.000 0.617 286 A CB -0.862 18.216 19.000 0.129 0.000 0.827 286 A HN 0.479 nan 8.150 nan 0.000 0.443 287 D N -0.188 120.191 120.400 -0.036 0.000 2.172 287 D HA -0.166 4.474 4.640 0.000 0.000 0.196 287 D C 2.023 178.286 176.300 -0.062 0.000 0.999 287 D CA 1.500 55.504 54.000 0.006 0.000 0.856 287 D CB -0.223 40.579 40.800 0.003 0.000 0.934 287 D HN 0.497 nan 8.370 nan 0.000 0.453 288 Q N -0.434 119.249 119.800 -0.194 0.000 2.331 288 Q HA 0.079 4.419 4.340 0.000 0.000 0.203 288 Q C 2.391 178.335 176.000 -0.092 0.000 0.944 288 Q CA 0.168 55.877 55.803 -0.157 0.000 0.892 288 Q CB 0.246 28.846 28.738 -0.230 0.000 0.983 288 Q HN 0.386 nan 8.270 nan 0.000 0.482 289 L N -0.149 120.975 121.223 -0.165 0.000 2.446 289 L HA -0.020 4.320 4.340 0.000 0.000 0.219 289 L C 2.144 179.050 176.870 0.060 0.000 1.116 289 L CA -0.017 54.734 54.840 -0.148 0.000 0.844 289 L CB -0.050 41.748 42.059 -0.435 0.000 0.970 289 L HN -0.034 nan 8.230 nan 0.000 0.457 290 V N 0.267 120.292 119.914 0.184 0.000 2.220 290 V HA -0.358 3.762 4.120 0.000 0.000 0.250 290 V C 2.408 178.716 176.094 0.357 0.000 1.056 290 V CA 1.980 64.538 62.300 0.430 0.000 1.016 290 V CB -0.437 31.599 31.823 0.356 0.000 0.639 290 V HN 0.328 nan 8.190 nan 0.000 0.446 291 L N 0.823 122.168 121.223 0.202 0.000 1.970 291 L HA 0.017 4.357 4.340 0.000 0.000 0.212 291 L C -0.938 176.036 176.870 0.173 0.000 1.071 291 L CA 2.059 57.003 54.840 0.173 0.000 0.751 291 L CB -2.434 39.705 42.059 0.134 0.000 0.889 291 L HN 0.255 nan 8.230 nan 0.000 0.432 295 L N 0.670 121.849 121.223 -0.073 0.000 2.141 295 L HA -0.030 4.310 4.340 0.000 0.000 0.209 295 L C 2.802 179.414 176.870 -0.430 0.000 1.094 295 L CA 1.396 56.157 54.840 -0.132 0.000 0.763 295 L CB -0.551 41.514 42.059 0.009 0.000 0.908 295 L HN 0.490 nan 8.230 nan 0.000 0.437 296 A N 0.054 122.490 122.820 -0.641 0.000 2.067 296 A HA 0.086 4.406 4.320 0.000 0.000 0.219 296 A C 1.986 179.469 177.584 -0.168 0.000 1.158 296 A CA 1.143 52.857 52.037 -0.538 0.000 0.661 296 A CB -0.715 18.039 19.000 -0.411 0.000 0.801 296 A HN 0.569 nan 8.150 nan 0.000 0.452 297 G N -2.876 105.858 108.800 -0.110 0.000 2.148 297 G HA2 0.212 4.172 3.960 0.000 0.000 0.254 297 G HA3 0.212 4.172 3.960 0.000 0.000 0.254 297 G C 0.345 175.221 174.900 -0.040 0.000 0.981 297 G CA 0.938 46.018 45.100 -0.032 0.000 0.670 297 G HN 2.150 nan 8.290 nan 0.000 0.528 298 A N -2.404 120.370 122.820 -0.077 0.000 2.489 298 A HA 1.051 5.371 4.320 0.000 0.000 0.293 298 A C 0.590 178.113 177.584 -0.101 0.000 1.004 298 A CA 1.162 53.148 52.037 -0.084 0.000 0.626 298 A CB 0.439 19.409 19.000 -0.050 0.000 1.345 298 A HN 2.630 nan 8.150 nan 0.000 0.447 299 G N -0.559 108.180 108.800 -0.101 0.000 2.357 299 G HA2 0.639 4.599 3.960 0.000 0.000 0.643 299 G HA3 0.639 4.599 3.960 0.000 0.000 0.643 299 G C -1.098 173.739 174.900 -0.104 0.000 1.358 299 G CA 0.620 45.674 45.100 -0.077 0.000 0.986 299 G HN 2.282 nan 8.290 nan 0.000 0.620 300 E N -1.661 118.514 120.200 -0.040 0.000 2.439 300 E HA 0.802 5.152 4.350 0.000 0.000 0.279 300 E C -1.115 175.540 176.600 0.091 0.000 1.077 300 E CA -1.155 55.191 56.400 -0.090 0.000 0.849 300 E CB 2.196 31.814 29.700 -0.137 0.000 1.408 300 E HN 1.966 nan 8.360 nan 0.000 0.457 301 F N -1.605 118.314 119.950 -0.050 0.000 2.744 301 F HA 0.638 5.165 4.527 -0.000 0.000 0.311 301 F C -1.383 174.419 175.800 0.004 0.000 1.144 301 F CA -0.411 57.579 58.000 -0.017 0.000 0.938 301 F CB 1.406 40.400 39.000 -0.011 0.000 1.292 301 F HN 0.582 nan 8.300 nan 0.000 0.444 302 T N 0.520 115.207 114.554 0.223 0.000 2.855 302 T HA 0.779 5.129 4.350 0.000 0.000 0.281 302 T C -1.349 173.526 174.700 0.290 0.000 1.007 302 T CA -0.637 61.538 62.100 0.126 0.000 1.009 302 T CB 1.548 70.459 68.868 0.073 0.000 0.983 302 T HN 1.722 nan 8.240 nan 0.000 0.455 303 V N 2.362 122.408 119.914 0.221 0.000 2.925 303 V HA 0.737 4.857 4.120 0.000 0.000 0.311 303 V C 1.038 177.230 176.094 0.163 0.000 1.104 303 V CA -0.109 62.346 62.300 0.259 0.000 0.954 303 V CB 1.384 33.425 31.823 0.362 0.000 1.022 303 V HN 1.280 nan 8.190 nan 0.000 0.427 304 A N 4.453 127.343 122.820 0.116 0.000 1.842 304 A HA -0.016 4.304 4.320 0.000 0.000 0.217 304 A C 0.794 178.475 177.584 0.161 0.000 1.206 304 A CA 1.749 53.793 52.037 0.012 0.000 0.630 304 A CB -0.653 18.236 19.000 -0.184 0.000 0.839 304 A HN 0.969 nan 8.150 nan 0.000 0.447 305 H N -1.694 117.439 119.070 0.106 0.000 2.690 305 H HA 0.486 5.042 4.556 -0.000 0.000 0.368 305 H C -2.845 172.548 175.328 0.108 0.000 1.150 305 H CA -2.686 53.415 56.048 0.089 0.000 1.174 305 H CB 1.091 30.900 29.762 0.079 0.000 1.684 305 H HN 0.192 nan 8.280 nan 0.000 0.538 306 P HA 0.066 nan 4.420 nan 0.000 0.276 306 P C -0.093 177.305 177.300 0.164 0.000 1.243 306 P CA -0.290 62.911 63.100 0.169 0.000 0.768 306 P CB 0.913 32.678 31.700 0.109 0.000 0.856 307 S N 2.188 117.996 115.700 0.180 0.000 2.681 307 S HA 0.118 4.588 4.470 0.000 0.000 0.270 307 S C 1.436 176.109 174.600 0.122 0.000 1.209 307 S CA -0.543 57.758 58.200 0.169 0.000 0.988 307 S CB 0.512 63.846 63.200 0.223 0.000 1.006 307 S HN 0.635 nan 8.310 nan 0.000 0.558 308 C N 0.306 119.652 119.300 0.077 0.000 2.450 308 C HA 0.047 4.507 4.460 0.000 0.000 0.279 308 C C 2.407 177.371 174.990 -0.043 0.000 1.335 308 C CA 0.957 59.966 59.018 -0.014 0.000 1.749 308 C CB -2.027 25.661 27.740 -0.086 0.000 1.963 308 C HN 1.013 nan 8.230 nan 0.000 0.501 309 H N -0.141 118.962 119.070 0.054 0.000 2.389 309 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 309 H C 2.235 177.598 175.328 0.058 0.000 1.081 309 H CA 1.839 57.917 56.048 0.050 0.000 1.345 309 H CB -0.175 29.627 29.762 0.067 0.000 1.393 309 H HN 0.372 nan 8.280 nan 0.000 0.520 310 L N 0.395 121.747 121.223 0.215 0.000 1.994 310 L HA -0.201 4.139 4.340 0.000 0.000 0.208 310 L C 1.924 178.863 176.870 0.116 0.000 1.071 310 L CA 1.457 56.408 54.840 0.186 0.000 0.745 310 L CB -0.472 41.714 42.059 0.212 0.000 0.892 310 L HN 0.355 nan 8.230 nan 0.000 0.431 311 L N -0.251 121.021 121.223 0.082 0.000 1.971 311 L HA -0.297 4.043 4.340 0.000 0.000 0.215 311 L C 2.764 179.631 176.870 -0.004 0.000 1.072 311 L CA 2.435 57.294 54.840 0.032 0.000 0.758 311 L CB -1.301 40.767 42.059 0.015 0.000 0.889 311 L HN 0.491 nan 8.230 nan 0.000 0.433 312 T N -3.466 111.085 114.554 -0.004 0.000 2.788 312 T HA -0.175 4.175 4.350 0.000 0.000 0.268 312 T C 1.714 176.398 174.700 -0.026 0.000 1.044 312 T CA 1.372 63.459 62.100 -0.022 0.000 1.139 312 T CB -0.454 68.398 68.868 -0.027 0.000 0.867 312 T HN 0.282 nan 8.240 nan 0.000 0.454 313 N N 1.116 119.818 118.700 0.003 0.000 2.120 313 N HA 0.003 4.743 4.740 0.000 0.000 0.188 313 N C 1.977 177.422 175.510 -0.107 0.000 1.024 313 N CA 1.543 54.582 53.050 -0.017 0.000 0.852 313 N CB -0.241 38.269 38.487 0.039 0.000 1.003 313 N HN 0.468 nan 8.380 nan 0.000 0.424 314 I N 1.205 121.679 120.570 -0.159 0.000 2.286 314 I HA -0.231 3.939 4.170 0.000 0.000 0.248 314 I C 2.413 178.323 176.117 -0.344 0.000 1.115 314 I CA 0.584 61.623 61.300 -0.435 0.000 1.392 314 I CB -0.312 37.489 38.000 -0.332 0.000 1.065 314 I HN 0.073 nan 8.210 nan 0.000 0.418 315 A N 0.841 123.557 122.820 -0.173 0.000 1.835 315 A HA -0.177 4.143 4.320 0.000 0.000 0.215 315 A C 2.417 179.944 177.584 -0.095 0.000 1.199 315 A CA 1.985 53.950 52.037 -0.120 0.000 0.615 315 A CB -1.132 17.823 19.000 -0.075 0.000 0.838 315 A HN 0.187 nan 8.150 nan 0.000 0.444 316 V N -0.237 119.646 119.914 -0.052 0.000 2.250 316 V HA -0.300 3.820 4.120 0.000 0.000 0.250 316 V C 2.591 178.746 176.094 0.103 0.000 1.060 316 V CA 2.225 64.553 62.300 0.046 0.000 1.030 316 V CB -1.069 30.772 31.823 0.030 0.000 0.643 316 V HN 0.372 nan 8.190 nan 0.000 0.445 317 V N -0.049 119.843 119.914 -0.037 0.000 2.282 317 V HA -0.329 3.791 4.120 0.000 0.000 0.249 317 V C 2.409 178.496 176.094 -0.011 0.000 1.057 317 V CA 2.415 64.690 62.300 -0.042 0.000 1.032 317 V CB -0.734 30.988 31.823 -0.168 0.000 0.645 317 V HN 0.662 nan 8.190 nan 0.000 0.447 318 E N -0.633 119.497 120.200 -0.117 0.000 2.338 318 E HA -0.219 4.131 4.350 0.000 0.000 0.197 318 E C 2.298 178.874 176.600 -0.041 0.000 1.007 318 E CA 0.607 56.960 56.400 -0.078 0.000 0.849 318 E CB -0.097 29.527 29.700 -0.127 0.000 0.774 318 E HN 0.353 nan 8.360 nan 0.000 0.506 319 R N 0.026 120.501 120.500 -0.042 0.000 2.119 319 R HA -0.030 4.310 4.340 0.000 0.000 0.222 319 R C 1.372 177.537 176.300 -0.226 0.000 1.088 319 R CA 1.130 57.135 56.100 -0.159 0.000 0.984 319 R CB -0.044 30.105 30.300 -0.252 0.000 0.884 319 R HN 0.093 nan 8.270 nan 0.000 0.447 320 F N -1.012 118.893 119.950 -0.074 0.000 2.582 320 F HA 0.307 4.834 4.527 -0.000 0.000 0.290 320 F C 0.464 176.241 175.800 -0.039 0.000 1.115 320 F CA 0.016 57.983 58.000 -0.056 0.000 1.445 320 F CB 0.363 39.314 39.000 -0.082 0.000 1.126 320 F HN -0.165 nan 8.300 nan 0.000 0.574 321 L N 1.211 122.522 121.223 0.146 0.000 2.333 321 L HA 0.402 4.742 4.340 0.000 0.000 0.269 321 L C -2.149 174.757 176.870 0.061 0.000 1.010 321 L CA -1.993 52.900 54.840 0.088 0.000 0.818 321 L CB 1.713 43.821 42.059 0.082 0.000 1.306 321 L HN -0.313 nan 8.230 nan 0.000 0.430 322 P HA 0.106 nan 4.420 nan 0.000 0.225 322 P C -0.907 176.433 177.300 0.066 0.000 1.813 322 P CA 0.021 63.150 63.100 0.049 0.000 1.013 322 P CB -0.045 31.680 31.700 0.042 0.000 1.961 323 V N -0.783 119.183 119.914 0.087 0.000 2.876 323 V HA 0.674 4.794 4.120 0.000 0.000 0.312 323 V C -0.714 175.480 176.094 0.166 0.000 1.085 323 V CA -1.411 60.974 62.300 0.142 0.000 0.945 323 V CB 3.001 34.962 31.823 0.229 0.000 1.017 323 V HN 0.122 nan 8.190 nan 0.000 0.428 324 R N 2.716 123.334 120.500 0.197 0.000 2.439 324 R HA 0.655 4.995 4.340 0.000 0.000 0.310 324 R C -1.801 174.684 176.300 0.307 0.000 0.955 324 R CA -0.537 55.681 56.100 0.196 0.000 0.853 324 R CB 1.396 31.754 30.300 0.096 0.000 1.171 324 R HN 0.729 nan 8.270 nan 0.000 0.449 325 F N 1.326 121.270 119.950 -0.009 0.000 2.399 325 F HA 0.413 4.940 4.527 -0.000 0.000 0.328 325 F C 0.411 176.193 175.800 -0.030 0.000 1.084 325 F CA -0.468 57.520 58.000 -0.020 0.000 1.053 325 F CB 2.111 41.106 39.000 -0.008 0.000 1.209 325 F HN 0.458 nan 8.300 nan 0.000 0.502 326 S N 3.427 119.163 115.700 0.062 0.000 2.614 326 S HA 0.752 5.222 4.470 0.000 0.000 0.288 326 S C -1.318 173.270 174.600 -0.020 0.000 1.137 326 S CA -0.899 57.312 58.200 0.019 0.000 0.992 326 S CB 0.900 64.091 63.200 -0.015 0.000 1.026 326 S HN 0.485 nan 8.310 nan 0.000 0.486 327 L N 3.761 124.987 121.223 0.004 0.000 2.307 327 L HA 0.615 4.955 4.340 0.000 0.000 0.284 327 L C -0.686 176.175 176.870 -0.015 0.000 1.023 327 L CA -0.805 54.028 54.840 -0.012 0.000 0.810 327 L CB 1.337 43.410 42.059 0.023 0.000 1.231 327 L HN 0.683 nan 8.230 nan 0.000 0.423 328 I N 2.842 123.396 120.570 -0.027 0.000 2.521 328 I HA 0.182 4.352 4.170 0.000 0.000 0.277 328 I C -0.111 176.001 176.117 -0.008 0.000 1.054 328 I CA -0.301 60.989 61.300 -0.018 0.000 1.117 328 I CB 1.976 39.960 38.000 -0.027 0.000 1.217 328 I HN 0.676 nan 8.210 nan 0.000 0.469 329 E N 5.036 125.238 120.200 0.003 0.000 1.802 329 E HA 0.094 4.444 4.350 0.000 0.000 0.265 329 E C -0.200 176.408 176.600 0.014 0.000 1.168 329 E CA -0.108 56.302 56.400 0.016 0.000 1.033 329 E CB 0.393 30.099 29.700 0.010 0.000 1.095 329 E HN 0.563 nan 8.360 nan 0.000 0.436 330 T N 1.037 115.601 114.554 0.016 0.000 2.842 330 T HA 0.297 4.647 4.350 0.000 0.000 0.308 330 T C -0.285 174.427 174.700 0.020 0.000 1.041 330 T CA -0.927 61.181 62.100 0.013 0.000 0.964 330 T CB 0.789 69.659 68.868 0.003 0.000 0.972 330 T HN 0.318 nan 8.240 nan 0.000 0.460 331 D N 2.270 122.684 120.400 0.024 0.000 2.798 331 D HA -0.046 4.594 4.640 0.000 0.000 0.237 331 D C 1.272 177.599 176.300 0.044 0.000 1.092 331 D CA 1.970 55.986 54.000 0.026 0.000 0.727 331 D CB -1.436 39.374 40.800 0.016 0.000 1.087 331 D HN 1.495 nan 8.370 nan 0.000 0.437 332 G N -2.116 106.726 108.800 0.070 0.000 2.184 332 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 332 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 332 G C 0.327 175.308 174.900 0.135 0.000 0.975 332 G CA 0.377 45.552 45.100 0.125 0.000 0.642 332 G HN 0.857 nan 8.290 nan 0.000 0.536 333 V N 0.576 120.546 119.914 0.093 0.000 2.709 333 V HA 0.713 4.833 4.120 0.000 0.000 0.308 333 V C 0.067 176.204 176.094 0.071 0.000 1.062 333 V CA -0.241 62.108 62.300 0.081 0.000 0.901 333 V CB 2.173 34.023 31.823 0.044 0.000 1.003 333 V HN 0.273 nan 8.190 nan 0.000 0.425 334 T N 4.439 119.040 114.554 0.078 0.000 2.779 334 T HA 0.446 4.796 4.350 0.000 0.000 0.280 334 T C -0.194 174.492 174.700 -0.024 0.000 0.987 334 T CA -0.493 61.630 62.100 0.039 0.000 0.966 334 T CB 1.127 70.037 68.868 0.070 0.000 0.933 334 T HN 0.569 nan 8.240 nan 0.000 0.442 335 R N 3.057 123.518 120.500 -0.065 0.000 2.198 335 R HA 0.472 4.812 4.340 0.000 0.000 0.339 335 R C -1.107 175.056 176.300 -0.229 0.000 1.020 335 R CA -0.384 55.631 56.100 -0.142 0.000 0.864 335 R CB 0.365 30.606 30.300 -0.099 0.000 1.105 335 R HN 0.430 nan 8.270 nan 0.000 0.463 336 V N 3.789 123.427 119.914 -0.459 0.000 2.364 336 V HA 0.257 4.377 4.120 0.000 0.000 0.272 336 V C 0.187 175.940 176.094 -0.569 0.000 1.036 336 V CA -0.216 61.759 62.300 -0.543 0.000 0.880 336 V CB 1.110 32.436 31.823 -0.828 0.000 0.991 336 V HN 0.782 nan 8.190 nan 0.000 0.460 337 S N 5.664 121.134 115.700 -0.383 0.000 2.632 337 S HA 0.806 5.276 4.470 0.000 0.000 0.289 337 S C -0.840 173.523 174.600 -0.394 0.000 1.115 337 S CA -0.683 57.315 58.200 -0.336 0.000 0.889 337 S CB 1.638 64.718 63.200 -0.200 0.000 1.116 337 S HN 0.474 nan 8.310 nan 0.000 0.486 338 I N 1.602 121.964 120.570 -0.346 0.000 2.863 338 I HA 0.792 4.962 4.170 0.000 0.000 0.311 338 I C 0.539 176.587 176.117 -0.116 0.000 1.026 338 I CA -0.515 60.601 61.300 -0.306 0.000 1.077 338 I CB 1.861 39.650 38.000 -0.353 0.000 1.262 338 I HN 0.892 nan 8.210 nan 0.000 0.461 339 E N 0.000 120.181 120.200 -0.032 0.000 2.725 339 E HA 0.000 4.350 4.350 0.000 0.000 0.291 339 E CA 0.000 56.400 56.400 0.000 0.000 0.976 339 E CB 0.000 nan 29.700 nan 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440