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 3nvt_1_A DATA FIRST_RESID 8 DATA SEQUENCE ELRTQVDQLN IDLLELISKR ANLVQEIGKI KGXXXXXRFD PLREREMLNT DATA SEQUENCE ILAANEGPFE DSTVQKLFKE IFKAGLELQE EDHSKALLVS RKNKKEDTIV DATA SEQUENCE TVKGLPIGNG EPVFVFGPCS VESYEQVAAV AESIKAKGLK LIRGGAFKPR DATA SEQUENCE TSPYDFQGLG LEGLKILKRV SDEYGLGVIS EIVTPADIEV ALDYVDVIQI DATA SEQUENCE GARNMQNFEL LKAAGRVDKP ILLKRGLSAT IEEFIGAAEY IMSQGNGKII DATA SEQUENCE LCERGIRTYE KATRNTLDIS AVPILKKETH LPVMVDVTHS TGRKDLLLPC DATA SEQUENCE AKAALAIEAD GVMAEVHPDP AVALSDSAQQ MDIPEFEEFW NAILASNLVP 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.600 176.600 -0.001 0.000 1.382 8 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 8 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 9 L N 1.635 122.857 121.223 -0.001 0.000 2.477 9 L HA 0.240 4.579 4.340 -0.001 0.000 0.220 9 L C 1.350 178.220 176.870 -0.001 0.000 1.106 9 L CA 1.413 56.253 54.840 -0.001 0.000 0.851 9 L CB 0.182 42.239 42.059 -0.003 0.000 0.994 9 L HN -0.062 nan 8.230 nan 0.000 0.462 10 R N -1.018 119.481 120.500 -0.001 0.000 2.391 10 R HA 0.119 4.458 4.340 -0.001 0.000 0.249 10 R C 1.413 177.714 176.300 0.001 0.000 0.957 10 R CA 0.730 56.830 56.100 0.000 0.000 1.093 10 R CB -0.159 30.141 30.300 0.000 0.000 1.156 10 R HN 0.516 nan 8.270 nan 0.000 0.526 11 T N -3.237 111.318 114.554 0.001 0.000 3.044 11 T HA -0.003 4.346 4.350 -0.001 0.000 0.255 11 T C 1.683 176.384 174.700 0.001 0.000 1.073 11 T CA 0.266 62.367 62.100 0.001 0.000 1.125 11 T CB 0.253 69.121 68.868 0.001 0.000 0.908 11 T HN 0.144 nan 8.240 nan 0.000 0.480 12 Q N 0.758 120.559 119.800 0.002 0.000 2.212 12 Q HA 0.160 4.499 4.340 -0.001 0.000 0.199 12 Q C 2.278 178.280 176.000 0.003 0.000 0.950 12 Q CA 0.657 56.462 55.803 0.002 0.000 0.863 12 Q CB -0.161 28.578 28.738 0.002 0.000 0.944 12 Q HN 0.364 nan 8.270 nan 0.000 0.465 13 V N 1.843 121.759 119.914 0.003 0.000 3.026 13 V HA -0.194 3.925 4.120 -0.001 0.000 0.265 13 V C 1.620 177.717 176.094 0.005 0.000 1.121 13 V CA 1.598 63.901 62.300 0.005 0.000 1.142 13 V CB -0.363 31.463 31.823 0.005 0.000 0.730 13 V HN 0.345 nan 8.190 nan 0.000 0.503 14 D N -0.273 120.129 120.400 0.003 0.000 2.234 14 D HA -0.143 4.496 4.640 -0.001 0.000 0.205 14 D C 2.162 178.464 176.300 0.002 0.000 0.962 14 D CA 0.953 54.955 54.000 0.002 0.000 0.855 14 D CB 0.192 40.993 40.800 0.001 0.000 0.951 14 D HN 0.537 nan 8.370 nan 0.000 0.500 15 Q N -0.303 119.498 119.800 0.003 0.000 2.354 15 Q HA 0.073 4.412 4.340 -0.001 0.000 0.203 15 Q C 2.123 178.125 176.000 0.004 0.000 0.933 15 Q CA 0.116 55.921 55.803 0.003 0.000 0.901 15 Q CB 0.199 28.939 28.738 0.003 0.000 1.007 15 Q HN 0.275 nan 8.270 nan 0.000 0.495 16 L N 0.852 122.078 121.223 0.006 0.000 2.362 16 L HA -0.130 4.210 4.340 -0.001 0.000 0.219 16 L C 1.528 178.401 176.870 0.005 0.000 1.134 16 L CA 0.309 55.154 54.840 0.008 0.000 0.807 16 L CB -0.281 41.786 42.059 0.012 0.000 0.927 16 L HN 0.262 nan 8.230 nan 0.000 0.447 17 N N 0.364 119.065 118.700 0.002 0.000 2.207 17 N HA -0.048 4.691 4.740 -0.001 0.000 0.182 17 N C 1.867 177.375 175.510 -0.005 0.000 1.020 17 N CA 1.131 54.179 53.050 -0.003 0.000 0.858 17 N CB -0.049 38.436 38.487 -0.003 0.000 0.991 17 N HN 0.295 nan 8.380 nan 0.000 0.427 18 I N 1.033 121.602 120.570 -0.002 0.000 2.493 18 I HA -0.192 3.977 4.170 -0.001 0.000 0.254 18 I C 1.073 177.190 176.117 -0.001 0.000 1.160 18 I CA 0.996 62.294 61.300 -0.002 0.000 1.445 18 I CB -0.163 37.837 38.000 -0.001 0.000 1.086 18 I HN -0.023 nan 8.210 nan 0.000 0.433 19 D N 0.933 121.334 120.400 0.001 0.000 2.149 19 D HA -0.072 4.568 4.640 -0.001 0.000 0.201 19 D C 2.357 178.658 176.300 0.002 0.000 0.972 19 D CA 1.052 55.055 54.000 0.004 0.000 0.835 19 D CB -0.142 40.663 40.800 0.008 0.000 0.966 19 D HN 0.288 nan 8.370 nan 0.000 0.476 20 L N 0.167 121.388 121.223 -0.003 0.000 2.056 20 L HA -0.133 4.206 4.340 -0.001 0.000 0.207 20 L C 2.326 179.185 176.870 -0.017 0.000 1.078 20 L CA 0.430 55.262 54.840 -0.013 0.000 0.749 20 L CB -0.274 41.770 42.059 -0.025 0.000 0.901 20 L HN 0.067 nan 8.230 nan 0.000 0.433 21 L N 0.047 121.261 121.223 -0.015 0.000 2.017 21 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 21 L C 2.400 179.265 176.870 -0.008 0.000 1.073 21 L CA 1.828 56.660 54.840 -0.014 0.000 0.745 21 L CB -0.518 41.534 42.059 -0.012 0.000 0.894 21 L HN 0.230 nan 8.230 nan 0.000 0.432 22 E N -0.590 119.608 120.200 -0.003 0.000 2.077 22 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 22 E C 2.299 178.902 176.600 0.006 0.000 0.989 22 E CA 1.459 57.861 56.400 0.002 0.000 0.800 22 E CB -0.300 29.402 29.700 0.004 0.000 0.746 22 E HN 0.552 nan 8.360 nan 0.000 0.452 23 L N 0.842 122.070 121.223 0.008 0.000 2.027 23 L HA -0.144 4.195 4.340 -0.001 0.000 0.206 23 L C 2.310 179.190 176.870 0.018 0.000 1.074 23 L CA 0.988 55.838 54.840 0.017 0.000 0.745 23 L CB -0.054 42.018 42.059 0.021 0.000 0.898 23 L HN 0.146 nan 8.230 nan 0.000 0.433 24 I N -0.836 119.735 120.570 0.002 0.000 2.286 24 I HA -0.290 3.879 4.170 -0.001 0.000 0.248 24 I C 2.478 178.600 176.117 0.007 0.000 1.115 24 I CA 1.235 62.534 61.300 -0.001 0.000 1.392 24 I CB -0.192 37.791 38.000 -0.029 0.000 1.065 24 I HN 0.218 nan 8.210 nan 0.000 0.418 25 S N 0.338 116.040 115.700 0.003 0.000 2.368 25 S HA -0.196 4.274 4.470 -0.001 0.000 0.224 25 S C 1.990 176.595 174.600 0.008 0.000 1.029 25 S CA 1.197 59.398 58.200 0.003 0.000 0.988 25 S CB -0.197 63.003 63.200 -0.001 0.000 0.838 25 S HN 0.362 nan 8.310 nan 0.000 0.462 26 K N 1.494 121.901 120.400 0.011 0.000 2.057 26 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 26 K C 2.432 179.044 176.600 0.019 0.000 1.050 26 K CA 0.968 57.262 56.287 0.013 0.000 0.935 26 K CB -0.131 32.378 32.500 0.015 0.000 0.715 26 K HN 0.154 nan 8.250 nan 0.000 0.439 27 R N 0.316 120.834 120.500 0.030 0.000 2.080 27 R HA -0.157 4.183 4.340 -0.001 0.000 0.236 27 R C 2.173 178.494 176.300 0.035 0.000 1.137 27 R CA 1.579 57.706 56.100 0.044 0.000 0.943 27 R CB -0.450 29.895 30.300 0.075 0.000 0.846 27 R HN 0.284 nan 8.270 nan 0.000 0.431 28 A N 1.468 124.307 122.820 0.032 0.000 1.917 28 A HA -0.233 4.086 4.320 -0.001 0.000 0.219 28 A C 1.839 179.426 177.584 0.006 0.000 1.182 28 A CA 1.901 53.951 52.037 0.021 0.000 0.633 28 A CB -0.702 18.307 19.000 0.015 0.000 0.819 28 A HN 0.459 nan 8.150 nan 0.000 0.448 29 N N 0.058 118.760 118.700 0.004 0.000 2.084 29 N HA -0.090 4.649 4.740 -0.001 0.000 0.190 29 N C 1.703 177.210 175.510 -0.006 0.000 1.030 29 N CA 1.382 54.430 53.050 -0.003 0.000 0.849 29 N CB -0.533 37.953 38.487 -0.002 0.000 1.012 29 N HN 0.518 nan 8.380 nan 0.000 0.423 30 L N 0.433 121.656 121.223 -0.001 0.000 2.012 30 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 30 L C 2.235 179.098 176.870 -0.013 0.000 1.073 30 L CA 0.848 55.685 54.840 -0.004 0.000 0.748 30 L CB -0.465 41.595 42.059 0.002 0.000 0.891 30 L HN -0.016 nan 8.230 nan 0.000 0.431 31 V N -0.524 119.383 119.914 -0.012 0.000 2.392 31 V HA -0.316 3.803 4.120 -0.001 0.000 0.249 31 V C 2.421 178.494 176.094 -0.036 0.000 1.059 31 V CA 1.854 64.138 62.300 -0.027 0.000 1.051 31 V CB -0.431 31.378 31.823 -0.025 0.000 0.658 31 V HN 0.455 nan 8.190 nan 0.000 0.455 32 Q N 0.139 119.921 119.800 -0.030 0.000 2.167 32 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 32 Q C 2.077 178.056 176.000 -0.035 0.000 0.970 32 Q CA 1.639 57.419 55.803 -0.038 0.000 0.855 32 Q CB -0.219 28.498 28.738 -0.035 0.000 0.911 32 Q HN 0.702 nan 8.270 nan 0.000 0.438 33 E N -0.321 119.863 120.200 -0.027 0.000 2.077 33 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 33 E C 1.906 178.490 176.600 -0.028 0.000 0.989 33 E CA 1.236 57.622 56.400 -0.024 0.000 0.800 33 E CB -0.151 29.539 29.700 -0.018 0.000 0.746 33 E HN 0.433 nan 8.360 nan 0.000 0.452 34 I N 0.919 121.470 120.570 -0.031 0.000 2.264 34 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 34 I C 2.539 178.631 176.117 -0.041 0.000 1.111 34 I CA 1.163 62.442 61.300 -0.035 0.000 1.382 34 I CB -0.541 37.434 38.000 -0.041 0.000 1.060 34 I HN 0.175 nan 8.210 nan 0.000 0.418 35 G N 0.715 109.487 108.800 -0.047 0.000 2.422 35 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.218 35 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.218 35 G C 1.690 176.563 174.900 -0.045 0.000 1.146 35 G CA 0.739 45.807 45.100 -0.054 0.000 0.769 35 G HN 0.224 nan 8.290 nan 0.000 0.547 36 K N 0.340 120.717 120.400 -0.038 0.000 2.001 36 K HA 0.162 4.481 4.320 -0.001 0.000 0.208 36 K C 2.373 178.957 176.600 -0.027 0.000 1.048 36 K CA 0.581 56.849 56.287 -0.031 0.000 0.932 36 K CB -0.486 31.998 32.500 -0.026 0.000 0.715 36 K HN 0.316 nan 8.250 nan 0.000 0.437 37 I N 0.814 121.369 120.570 -0.025 0.000 2.335 37 I HA -0.350 3.819 4.170 -0.001 0.000 0.251 37 I C 1.781 177.885 176.117 -0.022 0.000 1.129 37 I CA 1.371 62.658 61.300 -0.022 0.000 1.402 37 I CB -0.146 37.842 38.000 -0.020 0.000 1.069 37 I HN 0.199 nan 8.210 nan 0.000 0.424 38 K N 0.110 120.494 120.400 -0.027 0.000 2.165 38 K HA 0.371 4.690 4.320 -0.001 0.000 0.213 38 K C 0.729 177.313 176.600 -0.027 0.000 1.036 38 K CA 0.738 57.009 56.287 -0.027 0.000 0.981 38 K CB -0.057 32.424 32.500 -0.032 0.000 1.059 38 K HN 0.330 nan 8.250 nan 0.000 0.457 46 F N 1.843 121.776 119.950 -0.027 0.000 2.493 46 F HA 0.434 4.960 4.527 -0.001 0.000 0.329 46 F C -0.115 175.668 175.800 -0.027 0.000 1.126 46 F CA -0.688 57.297 58.000 -0.024 0.000 0.937 46 F CB 2.307 41.297 39.000 -0.018 0.000 1.146 46 F HN 0.330 nan 8.300 nan 0.000 0.442 47 D N 4.760 125.226 120.400 0.111 0.000 2.405 47 D HA 0.302 4.941 4.640 -0.001 0.000 0.264 47 D C -1.912 174.408 176.300 0.034 0.000 1.240 47 D CA -2.184 51.845 54.000 0.048 0.000 0.893 47 D CB 1.437 42.232 40.800 -0.009 0.000 1.198 47 D HN 0.089 nan 8.370 nan 0.000 0.514 48 P HA -0.075 nan 4.420 nan 0.000 0.218 48 P C 1.835 179.144 177.300 0.015 0.000 1.149 48 P CA 0.498 63.621 63.100 0.039 0.000 0.817 48 P CB 0.684 32.406 31.700 0.036 0.000 0.785 49 L N -0.680 120.546 121.223 0.006 0.000 2.027 49 L HA -0.124 4.216 4.340 -0.001 0.000 0.206 49 L C 2.861 179.717 176.870 -0.022 0.000 1.074 49 L CA 1.352 56.189 54.840 -0.005 0.000 0.745 49 L CB -0.731 41.325 42.059 -0.006 0.000 0.898 49 L HN -0.060 nan 8.230 nan 0.000 0.433 50 R N 0.794 121.270 120.500 -0.039 0.000 2.096 50 R HA -0.212 4.127 4.340 -0.001 0.000 0.235 50 R C 2.047 178.283 176.300 -0.107 0.000 1.127 50 R CA 1.736 57.792 56.100 -0.073 0.000 0.968 50 R CB -0.404 29.842 30.300 -0.090 0.000 0.861 50 R HN 0.376 nan 8.270 nan 0.000 0.440 51 E N -0.551 119.592 120.200 -0.094 0.000 2.051 51 E HA -0.245 4.104 4.350 -0.001 0.000 0.192 51 E C 1.902 178.504 176.600 0.003 0.000 0.991 51 E CA 1.273 57.617 56.400 -0.094 0.000 0.799 51 E CB -0.115 29.589 29.700 0.006 0.000 0.748 51 E HN 0.122 nan 8.360 nan 0.000 0.449 52 R N 1.213 121.721 120.500 0.013 0.000 2.075 52 R HA -0.120 4.219 4.340 -0.001 0.000 0.232 52 R C 1.775 178.077 176.300 0.003 0.000 1.126 52 R CA 1.944 58.058 56.100 0.024 0.000 0.963 52 R CB -0.307 30.003 30.300 0.018 0.000 0.858 52 R HN 0.237 nan 8.270 nan 0.000 0.435 53 E N -0.358 119.831 120.200 -0.019 0.000 2.077 53 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 53 E C 2.032 178.611 176.600 -0.035 0.000 0.989 53 E CA 1.791 58.174 56.400 -0.027 0.000 0.800 53 E CB -0.144 29.535 29.700 -0.035 0.000 0.746 53 E HN 0.353 nan 8.360 nan 0.000 0.452 54 M N 0.302 119.870 119.600 -0.053 0.000 2.117 54 M HA -0.186 4.294 4.480 -0.001 0.000 0.262 54 M C 2.319 178.614 176.300 -0.009 0.000 1.065 54 M CA 1.352 56.622 55.300 -0.050 0.000 1.114 54 M CB -0.263 32.260 32.600 -0.128 0.000 1.361 54 M HN 0.151 nan 8.290 nan 0.000 0.408 55 L N -0.008 121.241 121.223 0.043 0.000 2.083 55 L HA -0.236 4.103 4.340 -0.001 0.000 0.209 55 L C 2.141 178.995 176.870 -0.026 0.000 1.083 55 L CA 0.837 55.692 54.840 0.026 0.000 0.752 55 L CB -0.852 41.255 42.059 0.081 0.000 0.899 55 L HN 0.351 nan 8.230 nan 0.000 0.433 56 N N -0.485 118.206 118.700 -0.016 0.000 2.120 56 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 56 N C 1.847 177.336 175.510 -0.036 0.000 1.024 56 N CA 1.894 54.931 53.050 -0.021 0.000 0.852 56 N CB -0.584 37.895 38.487 -0.014 0.000 1.003 56 N HN 0.261 nan 8.380 nan 0.000 0.424 57 T N 1.690 116.216 114.554 -0.045 0.000 2.737 57 T HA 0.038 4.387 4.350 -0.001 0.000 0.265 57 T C 2.131 176.783 174.700 -0.079 0.000 1.038 57 T CA 0.657 62.726 62.100 -0.052 0.000 1.144 57 T CB -0.168 68.671 68.868 -0.049 0.000 0.866 57 T HN 0.160 nan 8.240 nan 0.000 0.434 58 I N 0.796 121.282 120.570 -0.139 0.000 2.179 58 I HA -0.136 4.033 4.170 -0.001 0.000 0.242 58 I C 2.292 178.326 176.117 -0.138 0.000 1.088 58 I CA 1.273 62.434 61.300 -0.232 0.000 1.357 58 I CB -0.417 37.260 38.000 -0.538 0.000 1.051 58 I HN 0.182 nan 8.210 nan 0.000 0.409 59 L N 0.470 121.635 121.223 -0.098 0.000 2.083 59 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 59 L C 2.788 179.646 176.870 -0.020 0.000 1.083 59 L CA 1.167 55.983 54.840 -0.041 0.000 0.752 59 L CB -0.725 41.321 42.059 -0.022 0.000 0.899 59 L HN 0.253 nan 8.230 nan 0.000 0.433 60 A N -0.063 122.742 122.820 -0.025 0.000 2.019 60 A HA -0.056 4.263 4.320 -0.001 0.000 0.219 60 A C 2.347 179.926 177.584 -0.009 0.000 1.164 60 A CA 1.548 53.577 52.037 -0.013 0.000 0.644 60 A CB -0.418 18.572 19.000 -0.015 0.000 0.805 60 A HN 0.400 nan 8.150 nan 0.000 0.449 61 A N -0.490 122.321 122.820 -0.015 0.000 2.238 61 A HA 0.133 4.452 4.320 -0.001 0.000 0.210 61 A C 0.931 178.524 177.584 0.014 0.000 1.179 61 A CA 0.150 52.185 52.037 -0.003 0.000 0.827 61 A CB -0.446 18.548 19.000 -0.010 0.000 0.856 61 A HN 0.446 nan 8.150 nan 0.000 0.488 62 N N 1.451 120.162 118.700 0.019 0.000 2.427 62 N HA 0.046 4.785 4.740 -0.001 0.000 0.269 62 N C 0.222 175.755 175.510 0.039 0.000 1.235 62 N CA 0.421 53.498 53.050 0.046 0.000 0.934 62 N CB 0.318 38.839 38.487 0.057 0.000 1.121 62 N HN 0.424 nan 8.380 nan 0.000 0.480 63 E N 2.034 122.258 120.200 0.040 0.000 2.501 63 E HA 0.257 4.606 4.350 -0.001 0.000 0.200 63 E C 0.604 177.215 176.600 0.018 0.000 1.016 63 E CA -0.177 56.237 56.400 0.024 0.000 0.921 63 E CB 0.150 29.860 29.700 0.017 0.000 1.034 63 E HN 0.804 nan 8.360 nan 0.000 0.468 64 G N 2.595 111.414 108.800 0.033 0.000 2.655 64 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.680 64 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.680 64 G C -2.037 172.842 174.900 -0.036 0.000 1.302 64 G CA -0.494 44.608 45.100 0.003 0.000 0.872 64 G HN 0.052 nan 8.290 nan 0.000 0.540 65 P HA 0.217 nan 4.420 nan 0.000 0.236 65 P C 0.627 177.796 177.300 -0.219 0.000 1.177 65 P CA 0.457 63.420 63.100 -0.228 0.000 0.773 65 P CB 0.081 31.573 31.700 -0.348 0.000 0.878 66 F N 1.222 121.182 119.950 0.018 0.000 2.418 66 F HA 0.130 4.657 4.527 -0.001 0.000 0.341 66 F C 1.502 177.313 175.800 0.019 0.000 1.120 66 F CA -0.620 57.391 58.000 0.018 0.000 1.232 66 F CB 0.427 39.442 39.000 0.025 0.000 1.175 66 F HN -0.255 nan 8.300 nan 0.000 0.569 67 E N 1.352 121.691 120.200 0.231 0.000 2.392 67 E HA -0.026 4.323 4.350 -0.001 0.000 0.259 67 E C 0.455 177.126 176.600 0.120 0.000 1.108 67 E CA -0.042 56.436 56.400 0.129 0.000 0.916 67 E CB 0.543 30.299 29.700 0.094 0.000 0.989 67 E HN 0.570 nan 8.360 nan 0.000 0.432 68 D N 0.728 121.175 120.400 0.078 0.000 2.133 68 D HA -0.170 4.470 4.640 -0.001 0.000 0.195 68 D C 1.857 178.186 176.300 0.047 0.000 0.997 68 D CA 1.957 55.992 54.000 0.059 0.000 0.840 68 D CB -0.154 40.669 40.800 0.037 0.000 0.947 68 D HN 0.433 nan 8.370 nan 0.000 0.452 69 S N -0.615 115.109 115.700 0.041 0.000 2.368 69 S HA -0.157 4.312 4.470 -0.001 0.000 0.225 69 S C 2.074 176.681 174.600 0.011 0.000 1.030 69 S CA 1.589 59.804 58.200 0.025 0.000 0.999 69 S CB -0.864 62.350 63.200 0.023 0.000 0.844 69 S HN 0.158 nan 8.310 nan 0.000 0.459 70 T N 2.403 116.966 114.554 0.016 0.000 2.777 70 T HA -0.006 4.343 4.350 -0.001 0.000 0.266 70 T C 1.953 176.593 174.700 -0.100 0.000 1.040 70 T CA 1.369 63.439 62.100 -0.050 0.000 1.141 70 T CB -0.622 68.226 68.868 -0.032 0.000 0.868 70 T HN 0.287 nan 8.240 nan 0.000 0.444 71 V N 1.662 121.566 119.914 -0.015 0.000 2.295 71 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 71 V C 2.665 178.824 176.094 0.108 0.000 1.049 71 V CA 2.018 64.352 62.300 0.055 0.000 1.024 71 V CB -0.782 31.123 31.823 0.135 0.000 0.648 71 V HN 0.501 nan 8.190 nan 0.000 0.447 72 Q N 0.189 120.021 119.800 0.053 0.000 2.061 72 Q HA -0.273 4.066 4.340 -0.001 0.000 0.204 72 Q C 2.306 178.308 176.000 0.004 0.000 0.984 72 Q CA 2.025 57.852 55.803 0.040 0.000 0.846 72 Q CB -0.111 28.642 28.738 0.025 0.000 0.902 72 Q HN 0.623 nan 8.270 nan 0.000 0.421 73 K N 0.124 120.505 120.400 -0.031 0.000 2.032 73 K HA -0.151 4.169 4.320 -0.001 0.000 0.209 73 K C 2.222 178.749 176.600 -0.121 0.000 1.048 73 K CA 1.464 57.711 56.287 -0.066 0.000 0.927 73 K CB -0.205 32.251 32.500 -0.073 0.000 0.712 73 K HN 0.280 nan 8.250 nan 0.000 0.441 74 L N -0.233 120.892 121.223 -0.163 0.000 2.017 74 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 74 L C 2.364 179.002 176.870 -0.386 0.000 1.073 74 L CA 1.329 56.001 54.840 -0.279 0.000 0.745 74 L CB -0.422 41.419 42.059 -0.365 0.000 0.894 74 L HN 0.076 nan 8.230 nan 0.000 0.432 75 F N 0.225 119.957 119.950 -0.363 0.000 2.186 75 F HA -0.181 4.345 4.527 -0.001 0.000 0.299 75 F C 2.563 177.767 175.800 -0.994 0.000 1.090 75 F CA 1.292 58.891 58.000 -0.668 0.000 1.307 75 F CB -0.292 38.331 39.000 -0.628 0.000 1.019 75 F HN -0.095 nan 8.300 nan 0.000 0.489 76 K N 0.042 120.204 120.400 -0.396 0.000 2.063 76 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 76 K C 2.033 178.538 176.600 -0.158 0.000 1.048 76 K CA 1.512 57.668 56.287 -0.218 0.000 0.928 76 K CB -0.183 32.289 32.500 -0.048 0.000 0.713 76 K HN 0.156 nan 8.250 nan 0.000 0.442 77 E N 0.712 120.807 120.200 -0.176 0.000 2.077 77 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 77 E C 2.055 178.581 176.600 -0.123 0.000 0.989 77 E CA 1.043 57.369 56.400 -0.124 0.000 0.800 77 E CB -0.181 29.436 29.700 -0.138 0.000 0.746 77 E HN 0.375 nan 8.360 nan 0.000 0.452 78 I N 0.443 120.876 120.570 -0.228 0.000 2.202 78 I HA -0.255 3.914 4.170 -0.001 0.000 0.242 78 I C 2.157 178.307 176.117 0.055 0.000 1.091 78 I CA 0.894 62.104 61.300 -0.151 0.000 1.368 78 I CB -0.315 37.524 38.000 -0.269 0.000 1.058 78 I HN -0.021 nan 8.210 nan 0.000 0.410 79 F N 1.219 121.188 119.950 0.031 0.000 2.134 79 F HA -0.197 4.330 4.527 -0.002 0.000 0.299 79 F C 2.527 178.334 175.800 0.012 0.000 1.097 79 F CA 1.170 59.192 58.000 0.035 0.000 1.264 79 F CB -1.261 37.774 39.000 0.057 0.000 1.001 79 F HN -0.005 nan 8.300 nan 0.000 0.479 80 K N 0.522 121.032 120.400 0.182 0.000 2.063 80 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 80 K C 2.278 178.913 176.600 0.058 0.000 1.048 80 K CA 1.358 57.705 56.287 0.101 0.000 0.928 80 K CB -0.345 32.192 32.500 0.061 0.000 0.713 80 K HN 0.163 nan 8.250 nan 0.000 0.442 81 A N 0.780 123.623 122.820 0.038 0.000 1.917 81 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 81 A C 2.365 179.959 177.584 0.017 0.000 1.182 81 A CA 2.038 54.084 52.037 0.015 0.000 0.633 81 A CB -1.378 17.621 19.000 -0.002 0.000 0.819 81 A HN 0.579 nan 8.150 nan 0.000 0.448 82 G N -0.129 108.695 108.800 0.042 0.000 2.475 82 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.220 82 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.220 82 G C 1.488 176.378 174.900 -0.017 0.000 1.125 82 G CA 1.054 46.167 45.100 0.021 0.000 0.755 82 G HN 0.477 nan 8.290 nan 0.000 0.565 83 L N 1.013 122.224 121.223 -0.018 0.000 2.079 83 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 83 L C 3.030 179.853 176.870 -0.078 0.000 1.081 83 L CA 1.744 56.545 54.840 -0.065 0.000 0.752 83 L CB -0.522 41.508 42.059 -0.048 0.000 0.896 83 L HN 0.542 nan 8.230 nan 0.000 0.433 84 E N 0.569 120.739 120.200 -0.051 0.000 2.268 84 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 84 E C 2.131 178.687 176.600 -0.074 0.000 0.995 84 E CA 0.877 57.242 56.400 -0.059 0.000 0.836 84 E CB -0.304 29.377 29.700 -0.032 0.000 0.763 84 E HN 0.543 nan 8.360 nan 0.000 0.491 85 L N 1.021 122.207 121.223 -0.062 0.000 2.275 85 L HA -0.074 4.266 4.340 -0.001 0.000 0.215 85 L C 1.277 178.094 176.870 -0.087 0.000 1.119 85 L CA 0.506 55.309 54.840 -0.062 0.000 0.790 85 L CB -0.361 41.672 42.059 -0.043 0.000 0.919 85 L HN 0.139 nan 8.230 nan 0.000 0.443 86 Q N 0.422 120.154 119.800 -0.113 0.000 2.349 86 Q HA -0.093 4.246 4.340 -0.001 0.000 0.287 86 Q C 0.941 176.841 176.000 -0.167 0.000 1.044 86 Q CA 0.071 55.792 55.803 -0.136 0.000 0.918 86 Q CB 0.642 29.281 28.738 -0.166 0.000 1.242 86 Q HN 0.270 nan 8.270 nan 0.000 0.405 87 E N 1.803 121.918 120.200 -0.141 0.000 2.038 87 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 87 E C 1.131 177.575 176.600 -0.260 0.000 1.000 87 E CA 1.068 57.382 56.400 -0.145 0.000 0.803 87 E CB 0.163 29.816 29.700 -0.079 0.000 0.750 87 E HN 0.521 nan 8.360 nan 0.000 0.448 88 E N 0.912 120.981 120.200 -0.218 0.000 2.482 88 E HA -0.051 4.298 4.350 -0.001 0.000 0.196 88 E C 0.069 176.459 176.600 -0.350 0.000 1.047 88 E CA 0.386 56.652 56.400 -0.224 0.000 0.869 88 E CB -0.102 29.534 29.700 -0.107 0.000 0.836 88 E HN 0.156 nan 8.360 nan 0.000 0.520 89 D N 0.605 120.769 120.400 -0.393 0.000 2.317 89 D HA 0.030 4.669 4.640 -0.001 0.000 0.234 89 D C -0.047 175.999 176.300 -0.423 0.000 1.112 89 D CA -0.294 53.523 54.000 -0.306 0.000 0.840 89 D CB 0.391 41.076 40.800 -0.193 0.000 1.078 89 D HN 0.056 nan 8.370 nan 0.000 0.486 90 H N 2.419 121.463 119.070 -0.043 0.000 2.486 90 H HA 0.141 4.697 4.556 -0.001 0.000 0.284 90 H C 1.314 176.624 175.328 -0.030 0.000 1.103 90 H CA -0.171 55.857 56.048 -0.033 0.000 1.089 90 H CB 0.579 30.322 29.762 -0.031 0.000 1.603 90 H HN 0.302 nan 8.280 nan 0.000 0.557 91 S N 0.830 116.547 115.700 0.029 0.000 2.402 91 S HA -0.167 4.302 4.470 -0.001 0.000 0.233 91 S C 2.084 176.698 174.600 0.023 0.000 1.030 91 S CA 1.389 59.600 58.200 0.019 0.000 1.003 91 S CB 0.226 63.426 63.200 0.001 0.000 0.813 91 S HN 0.242 nan 8.310 nan 0.000 0.477 92 K N 0.825 121.239 120.400 0.023 0.000 2.379 92 K HA 0.345 4.664 4.320 -0.001 0.000 0.194 92 K C 0.052 176.671 176.600 0.031 0.000 1.031 92 K CA 0.398 56.697 56.287 0.020 0.000 1.037 92 K CB 0.415 32.921 32.500 0.009 0.000 0.824 92 K HN 0.231 nan 8.250 nan 0.000 0.516 93 A N 0.959 123.812 122.820 0.055 0.000 2.969 93 A HA 0.280 4.599 4.320 -0.001 0.000 0.303 93 A C -0.992 176.630 177.584 0.064 0.000 1.198 93 A CA -0.693 51.376 52.037 0.054 0.000 0.819 93 A CB -0.039 18.996 19.000 0.057 0.000 1.385 93 A HN 0.096 nan 8.150 nan 0.000 0.479 94 L N 1.937 123.181 121.223 0.036 0.000 2.514 94 L HA 0.006 4.345 4.340 -0.001 0.000 0.280 94 L C 1.595 178.447 176.870 -0.029 0.000 1.223 94 L CA -0.086 54.760 54.840 0.011 0.000 0.864 94 L CB 0.486 42.537 42.059 -0.014 0.000 1.118 94 L HN 0.709 nan 8.230 nan 0.000 0.494 95 L N 3.080 124.245 121.223 -0.096 0.000 2.127 95 L HA -0.180 4.159 4.340 -0.001 0.000 0.211 95 L C 2.102 179.007 176.870 0.057 0.000 1.089 95 L CA 1.009 55.789 54.840 -0.099 0.000 0.757 95 L CB -0.465 41.481 42.059 -0.189 0.000 0.899 95 L HN 0.750 nan 8.230 nan 0.000 0.434 96 V N -3.729 116.153 119.914 -0.054 0.000 3.461 96 V HA 0.067 4.186 4.120 -0.001 0.000 0.267 96 V C 1.275 177.114 176.094 -0.425 0.000 1.186 96 V CA 0.218 62.360 62.300 -0.264 0.000 1.154 96 V CB -0.751 30.920 31.823 -0.252 0.000 0.802 96 V HN 0.389 nan 8.190 nan 0.000 0.474 97 S N 0.215 115.841 115.700 -0.123 0.000 2.610 97 S HA 0.402 4.871 4.470 -0.001 0.000 0.273 97 S C 0.889 175.540 174.600 0.087 0.000 1.274 97 S CA -0.578 57.584 58.200 -0.063 0.000 1.023 97 S CB 1.319 64.506 63.200 -0.021 0.000 0.962 97 S HN 0.431 nan 8.310 nan 0.000 0.523 98 R N 0.711 121.248 120.500 0.060 0.000 2.237 98 R HA -0.009 4.330 4.340 -0.001 0.000 0.219 98 R C 2.011 178.349 176.300 0.063 0.000 1.080 98 R CA 0.967 57.126 56.100 0.098 0.000 0.995 98 R CB -0.266 30.066 30.300 0.053 0.000 0.875 98 R HN 0.708 nan 8.270 nan 0.000 0.462 99 K N 0.729 121.155 120.400 0.042 0.000 2.148 99 K HA -0.131 4.188 4.320 -0.001 0.000 0.204 99 K C 1.864 178.484 176.600 0.034 0.000 1.050 99 K CA 1.173 57.478 56.287 0.030 0.000 0.942 99 K CB -0.015 32.498 32.500 0.022 0.000 0.724 99 K HN 0.179 nan 8.250 nan 0.000 0.446 100 N N 0.353 119.082 118.700 0.048 0.000 2.220 100 N HA -0.103 4.637 4.740 -0.001 0.000 0.182 100 N C -0.133 175.384 175.510 0.012 0.000 1.023 100 N CA 0.786 53.856 53.050 0.033 0.000 0.856 100 N CB 0.398 38.904 38.487 0.031 0.000 0.997 100 N HN -0.062 nan 8.380 nan 0.000 0.429 101 K N 0.656 121.077 120.400 0.036 0.000 2.637 101 K HA 0.175 4.494 4.320 -0.001 0.000 0.248 101 K C 0.127 176.718 176.600 -0.014 0.000 0.971 101 K CA -0.646 55.602 56.287 -0.065 0.000 0.858 101 K CB 1.318 33.642 32.500 -0.295 0.000 1.170 101 K HN -0.193 nan 8.250 nan 0.000 0.443 102 K N 1.395 121.785 120.400 -0.017 0.000 2.155 102 K HA -0.024 4.295 4.320 -0.001 0.000 0.203 102 K C -0.200 176.401 176.600 0.002 0.000 1.052 102 K CA 1.110 57.401 56.287 0.006 0.000 0.948 102 K CB 0.048 32.547 32.500 -0.001 0.000 0.728 102 K HN 0.573 nan 8.250 nan 0.000 0.448 103 E N 1.904 122.082 120.200 -0.037 0.000 2.373 103 E HA 0.040 4.389 4.350 -0.001 0.000 0.267 103 E C -0.529 176.056 176.600 -0.025 0.000 1.032 103 E CA -0.095 56.284 56.400 -0.035 0.000 0.889 103 E CB 0.340 30.007 29.700 -0.055 0.000 0.984 103 E HN -0.009 nan 8.360 nan 0.000 0.425 104 D N 1.545 121.949 120.400 0.007 0.000 2.443 104 D HA 0.011 4.651 4.640 -0.001 0.000 0.239 104 D C -0.312 175.997 176.300 0.014 0.000 1.136 104 D CA 0.402 54.423 54.000 0.035 0.000 0.879 104 D CB 0.483 41.297 40.800 0.024 0.000 1.195 104 D HN 0.190 nan 8.370 nan 0.000 0.443 105 T N 2.924 117.518 114.554 0.065 0.000 2.794 105 T HA 0.260 4.609 4.350 -0.001 0.000 0.296 105 T C 0.380 175.098 174.700 0.031 0.000 0.949 105 T CA -0.518 61.609 62.100 0.044 0.000 1.101 105 T CB 0.447 69.400 68.868 0.143 0.000 0.905 105 T HN 0.098 nan 8.240 nan 0.000 0.516 106 I N 4.398 124.974 120.570 0.011 0.000 2.321 106 I HA 0.301 4.470 4.170 -0.001 0.000 0.291 106 I C -0.018 176.106 176.117 0.012 0.000 0.998 106 I CA -0.868 60.438 61.300 0.011 0.000 1.227 106 I CB 1.227 39.231 38.000 0.006 0.000 1.368 106 I HN 0.289 nan 8.210 nan 0.000 0.466 107 V N 6.144 126.066 119.914 0.014 0.000 2.311 107 V HA 0.266 4.386 4.120 -0.001 0.000 0.275 107 V C 0.430 176.533 176.094 0.014 0.000 1.022 107 V CA -0.469 61.839 62.300 0.014 0.000 0.830 107 V CB 1.233 33.064 31.823 0.014 0.000 1.012 107 V HN 0.752 nan 8.190 nan 0.000 0.452 108 T N 5.122 119.684 114.554 0.014 0.000 2.749 108 T HA 0.512 4.861 4.350 -0.001 0.000 0.295 108 T C -0.157 174.554 174.700 0.019 0.000 0.936 108 T CA -0.161 61.949 62.100 0.017 0.000 1.060 108 T CB 1.105 69.983 68.868 0.016 0.000 0.904 108 T HN 0.371 nan 8.240 nan 0.000 0.500 109 V N 5.413 125.341 119.914 0.023 0.000 2.525 109 V HA 0.409 4.528 4.120 -0.001 0.000 0.299 109 V C 0.052 176.164 176.094 0.031 0.000 1.034 109 V CA -1.240 61.075 62.300 0.025 0.000 0.863 109 V CB 1.596 33.433 31.823 0.024 0.000 0.999 109 V HN 0.811 nan 8.190 nan 0.000 0.423 110 K N 3.688 124.107 120.400 0.031 0.000 3.278 110 K HA -0.245 4.074 4.320 -0.001 0.000 0.270 110 K C 1.226 177.848 176.600 0.036 0.000 0.955 110 K CA 0.943 57.251 56.287 0.035 0.000 0.723 110 K CB -1.444 31.081 32.500 0.042 0.000 1.382 110 K HN 1.782 nan 8.250 nan 0.000 0.461 111 G N -0.613 108.206 108.800 0.031 0.000 2.189 111 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.267 111 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.267 111 G C 0.201 175.122 174.900 0.036 0.000 0.975 111 G CA 0.627 45.747 45.100 0.032 0.000 0.644 111 G HN 0.331 nan 8.290 nan 0.000 0.537 112 L N 1.436 122.682 121.223 0.038 0.000 2.265 112 L HA 0.403 4.742 4.340 -0.001 0.000 0.288 112 L C -2.060 174.829 176.870 0.032 0.000 1.058 112 L CA -2.113 52.752 54.840 0.042 0.000 0.809 112 L CB 1.577 43.666 42.059 0.050 0.000 1.179 112 L HN -0.123 nan 8.230 nan 0.000 0.429 113 P HA 0.212 nan 4.420 nan 0.000 0.247 113 P C -0.128 177.184 177.300 0.019 0.000 1.756 113 P CA -0.240 62.873 63.100 0.022 0.000 1.117 113 P CB -0.150 31.563 31.700 0.022 0.000 1.869 114 I N 1.891 122.470 120.570 0.015 0.000 2.662 114 I HA 0.125 4.294 4.170 -0.001 0.000 0.285 114 I C 1.549 177.669 176.117 0.005 0.000 1.161 114 I CA 0.971 62.275 61.300 0.006 0.000 1.415 114 I CB -0.427 37.574 38.000 0.001 0.000 1.385 114 I HN 0.567 nan 8.210 nan 0.000 0.552 115 G N 4.972 113.773 108.800 0.001 0.000 2.184 115 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.206 115 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.206 115 G C 0.652 175.557 174.900 0.008 0.000 0.995 115 G CA 0.176 45.278 45.100 0.003 0.000 0.651 115 G HN 0.744 nan 8.290 nan 0.000 0.511 116 N N 1.042 119.748 118.700 0.011 0.000 2.461 116 N HA 0.376 5.116 4.740 -0.001 0.000 0.188 116 N C 1.684 177.203 175.510 0.014 0.000 1.134 116 N CA 1.315 54.373 53.050 0.013 0.000 0.878 116 N CB -0.030 38.467 38.487 0.017 0.000 0.972 116 N HN 1.686 nan 8.380 nan 0.000 0.456 117 G N -0.536 108.271 108.800 0.012 0.000 2.253 117 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.209 117 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.209 117 G C -0.554 174.358 174.900 0.020 0.000 0.997 117 G CA -0.238 44.870 45.100 0.014 0.000 0.640 117 G HN 0.438 nan 8.290 nan 0.000 0.496 118 E N 2.651 122.867 120.200 0.027 0.000 2.081 118 E HA 0.418 4.767 4.350 -0.001 0.000 0.276 118 E C -2.344 174.276 176.600 0.034 0.000 0.950 118 E CA -1.840 54.587 56.400 0.046 0.000 0.776 118 E CB 1.759 31.496 29.700 0.062 0.000 1.094 118 E HN 0.236 nan 8.360 nan 0.000 0.402 119 P HA -0.034 nan 4.420 nan 0.000 0.268 119 P C -0.334 176.911 177.300 -0.091 0.000 1.205 119 P CA -0.177 62.874 63.100 -0.082 0.000 0.771 119 P CB 0.728 32.346 31.700 -0.137 0.000 0.858 120 V N -0.054 119.740 119.914 -0.200 0.000 2.881 120 V HA 0.680 4.799 4.120 -0.001 0.000 0.316 120 V C -0.737 175.130 176.094 -0.378 0.000 1.070 120 V CA -0.937 61.305 62.300 -0.097 0.000 0.976 120 V CB 1.367 33.182 31.823 -0.012 0.000 1.038 120 V HN 0.242 nan 8.190 nan 0.000 0.446 121 F N 1.299 121.277 119.950 0.046 0.000 2.482 121 F HA 0.752 5.278 4.527 -0.001 0.000 0.331 121 F C -0.112 175.519 175.800 -0.282 0.000 1.115 121 F CA -0.876 57.054 58.000 -0.118 0.000 0.955 121 F CB 2.371 41.407 39.000 0.060 0.000 1.136 121 F HN 0.353 nan 8.300 nan 0.000 0.452 122 V N 4.530 124.242 119.914 -0.336 0.000 2.349 122 V HA 0.414 4.534 4.120 -0.001 0.000 0.284 122 V C -0.672 175.134 176.094 -0.481 0.000 1.014 122 V CA -0.764 61.370 62.300 -0.278 0.000 0.826 122 V CB 0.606 32.343 31.823 -0.144 0.000 1.009 122 V HN 0.498 nan 8.190 nan 0.000 0.431 123 F N 2.063 121.987 119.950 -0.043 0.000 2.541 123 F HA 0.993 5.519 4.527 -0.001 0.000 0.331 123 F C 0.832 176.513 175.800 -0.198 0.000 1.057 123 F CA -0.341 57.542 58.000 -0.195 0.000 0.975 123 F CB 2.254 41.003 39.000 -0.419 0.000 1.246 123 F HN 0.701 nan 8.300 nan 0.000 0.484 124 G N 0.588 109.367 108.800 -0.036 0.000 2.339 124 G HA2 0.357 4.316 3.960 -0.001 0.000 0.302 124 G HA3 0.357 4.316 3.960 -0.001 0.000 0.302 124 G C -3.471 171.384 174.900 -0.074 0.000 1.425 124 G CA -1.074 43.977 45.100 -0.081 0.000 0.899 124 G HN 0.330 nan 8.290 nan 0.000 0.619 125 P HA 0.263 nan 4.420 nan 0.000 0.274 125 P C 1.202 178.530 177.300 0.046 0.000 1.237 125 P CA -0.202 62.892 63.100 -0.011 0.000 0.793 125 P CB 1.685 33.349 31.700 -0.060 0.000 0.977 126 C N 1.892 121.249 119.300 0.095 0.000 2.436 126 C HA -0.024 4.435 4.460 -0.001 0.000 0.277 126 C C 1.198 176.261 174.990 0.123 0.000 1.241 126 C CA 1.261 60.354 59.018 0.125 0.000 1.721 126 C CB -0.993 26.828 27.740 0.135 0.000 2.043 126 C HN 0.602 nan 8.230 nan 0.000 0.472 127 S N -0.422 115.362 115.700 0.141 0.000 2.503 127 S HA 0.536 5.005 4.470 -0.001 0.000 0.301 127 S C -0.836 173.833 174.600 0.115 0.000 1.087 127 S CA -0.449 57.852 58.200 0.169 0.000 1.042 127 S CB 1.929 65.309 63.200 0.300 0.000 1.043 127 S HN 0.228 nan 8.310 nan 0.000 0.489 128 V N 3.415 123.385 119.914 0.094 0.000 2.439 128 V HA 0.152 4.271 4.120 -0.001 0.000 0.271 128 V C 0.720 176.858 176.094 0.072 0.000 1.040 128 V CA 0.493 62.814 62.300 0.035 0.000 1.002 128 V CB 0.528 32.352 31.823 0.002 0.000 1.000 128 V HN 0.971 nan 8.190 nan 0.000 0.477 129 E N 2.630 122.830 120.200 0.000 0.000 2.332 129 E HA 0.178 4.527 4.350 -0.001 0.000 0.202 129 E C 0.451 177.036 176.600 -0.026 0.000 0.877 129 E CA 0.519 56.898 56.400 -0.034 0.000 0.979 129 E CB 0.962 30.619 29.700 -0.071 0.000 0.969 129 E HN 0.785 nan 8.360 nan 0.000 0.495 130 S N -1.578 114.103 115.700 -0.031 0.000 2.611 130 S HA 0.126 4.595 4.470 -0.001 0.000 0.268 130 S C -0.019 174.588 174.600 0.012 0.000 1.156 130 S CA -0.833 57.372 58.200 0.008 0.000 0.817 130 S CB 0.546 63.751 63.200 0.008 0.000 1.122 130 S HN 0.173 nan 8.310 nan 0.000 0.466 131 Y N 1.735 122.019 120.300 -0.026 0.000 2.128 131 Y HA -0.121 4.428 4.550 -0.002 0.000 0.284 131 Y C 2.013 177.897 175.900 -0.026 0.000 1.154 131 Y CA 2.675 60.767 58.100 -0.015 0.000 1.149 131 Y CB -0.448 38.015 38.460 0.006 0.000 0.976 131 Y HN 0.858 nan 8.280 nan 0.000 0.505 132 E N 0.181 120.427 120.200 0.076 0.000 2.110 132 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 132 E C 2.193 178.702 176.600 -0.152 0.000 0.988 132 E CA 1.429 57.823 56.400 -0.009 0.000 0.804 132 E CB -0.472 29.266 29.700 0.063 0.000 0.745 132 E HN 0.563 nan 8.360 nan 0.000 0.458 133 Q N 0.960 120.665 119.800 -0.158 0.000 2.079 133 Q HA -0.130 4.209 4.340 -0.001 0.000 0.200 133 Q C 2.154 177.975 176.000 -0.298 0.000 0.974 133 Q CA 1.542 57.202 55.803 -0.237 0.000 0.840 133 Q CB 0.029 28.618 28.738 -0.247 0.000 0.898 133 Q HN 0.295 nan 8.270 nan 0.000 0.430 134 V N 1.414 121.153 119.914 -0.293 0.000 2.453 134 V HA -0.193 3.927 4.120 -0.001 0.000 0.247 134 V C 2.569 178.424 176.094 -0.398 0.000 1.048 134 V CA 1.561 63.677 62.300 -0.307 0.000 1.049 134 V CB -1.094 30.580 31.823 -0.249 0.000 0.672 134 V HN 0.457 nan 8.190 nan 0.000 0.457 135 A N 0.230 122.742 122.820 -0.513 0.000 1.933 135 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 135 A C 2.435 179.733 177.584 -0.477 0.000 1.175 135 A CA 2.086 53.772 52.037 -0.585 0.000 0.628 135 A CB -0.747 17.932 19.000 -0.536 0.000 0.814 135 A HN 0.561 nan 8.150 nan 0.000 0.444 136 A N -0.569 122.067 122.820 -0.306 0.000 1.902 136 A HA -0.008 4.311 4.320 -0.001 0.000 0.217 136 A C 2.229 179.678 177.584 -0.226 0.000 1.181 136 A CA 1.876 53.785 52.037 -0.213 0.000 0.623 136 A CB -0.874 18.033 19.000 -0.154 0.000 0.818 136 A HN 0.410 nan 8.150 nan 0.000 0.443 137 V N -0.235 119.522 119.914 -0.262 0.000 2.307 137 V HA -0.190 3.929 4.120 -0.001 0.000 0.245 137 V C 3.043 178.991 176.094 -0.242 0.000 1.045 137 V CA 1.756 63.918 62.300 -0.229 0.000 1.024 137 V CB -1.304 30.372 31.823 -0.244 0.000 0.651 137 V HN 0.600 nan 8.190 nan 0.000 0.449 138 A N -0.145 122.452 122.820 -0.372 0.000 1.940 138 A HA -0.306 4.013 4.320 -0.001 0.000 0.219 138 A C 2.290 179.607 177.584 -0.446 0.000 1.176 138 A CA 2.158 53.929 52.037 -0.444 0.000 0.631 138 A CB -0.541 18.045 19.000 -0.689 0.000 0.814 138 A HN 0.661 nan 8.150 nan 0.000 0.446 139 E N 0.423 120.308 120.200 -0.525 0.000 2.077 139 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 139 E C 2.160 178.723 176.600 -0.063 0.000 0.989 139 E CA 1.714 57.996 56.400 -0.196 0.000 0.800 139 E CB -0.150 29.492 29.700 -0.097 0.000 0.746 139 E HN 0.745 nan 8.360 nan 0.000 0.452 140 S N 0.215 115.877 115.700 -0.064 0.000 2.402 140 S HA -0.109 4.360 4.470 -0.001 0.000 0.229 140 S C 2.061 176.670 174.600 0.015 0.000 1.021 140 S CA 0.860 59.061 58.200 0.001 0.000 0.974 140 S CB -0.443 62.824 63.200 0.111 0.000 0.800 140 S HN 0.317 nan 8.310 nan 0.000 0.484 141 I N 1.809 122.405 120.570 0.043 0.000 2.202 141 I HA -0.125 4.044 4.170 -0.001 0.000 0.242 141 I C 2.827 178.931 176.117 -0.022 0.000 1.091 141 I CA 1.509 62.833 61.300 0.040 0.000 1.368 141 I CB -0.310 37.717 38.000 0.045 0.000 1.058 141 I HN 0.334 nan 8.210 nan 0.000 0.410 142 K N 1.513 121.918 120.400 0.008 0.000 2.097 142 K HA -0.192 4.127 4.320 -0.001 0.000 0.206 142 K C 2.149 178.758 176.600 0.015 0.000 1.049 142 K CA 1.517 57.832 56.287 0.047 0.000 0.933 142 K CB -0.111 32.475 32.500 0.143 0.000 0.717 142 K HN 0.291 nan 8.250 nan 0.000 0.442 143 A N 1.236 124.051 122.820 -0.008 0.000 2.024 143 A HA -0.149 4.170 4.320 -0.001 0.000 0.220 143 A C 1.574 179.121 177.584 -0.062 0.000 1.164 143 A CA 1.512 53.534 52.037 -0.026 0.000 0.643 143 A CB -0.219 18.758 19.000 -0.038 0.000 0.806 143 A HN 0.341 nan 8.150 nan 0.000 0.451 144 K N -1.537 118.779 120.400 -0.140 0.000 2.404 144 K HA 0.272 4.591 4.320 -0.001 0.000 0.194 144 K C 0.987 177.547 176.600 -0.067 0.000 1.023 144 K CA 0.433 56.605 56.287 -0.191 0.000 1.094 144 K CB 0.081 32.198 32.500 -0.638 0.000 0.841 144 K HN 0.603 nan 8.250 nan 0.000 0.523 145 G N 1.552 110.339 108.800 -0.022 0.000 2.143 145 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.249 145 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.249 145 G C 0.058 174.983 174.900 0.042 0.000 0.981 145 G CA -0.106 45.014 45.100 0.035 0.000 0.665 145 G HN 0.145 nan 8.290 nan 0.000 0.528 146 L N -0.698 120.521 121.223 -0.006 0.000 2.456 146 L HA 0.557 4.896 4.340 -0.001 0.000 0.257 146 L C 1.315 178.223 176.870 0.065 0.000 1.162 146 L CA -0.597 54.264 54.840 0.035 0.000 0.808 146 L CB 0.762 42.820 42.059 -0.002 0.000 1.136 146 L HN -0.121 nan 8.230 nan 0.000 0.466 147 K N 1.749 122.200 120.400 0.085 0.000 2.477 147 K HA 0.447 4.767 4.320 -0.001 0.000 0.208 147 K C -0.556 176.085 176.600 0.068 0.000 1.117 147 K CA 0.135 56.467 56.287 0.075 0.000 1.039 147 K CB 0.739 33.283 32.500 0.075 0.000 0.937 147 K HN 0.404 nan 8.250 nan 0.000 0.570 148 L N 0.641 121.905 121.223 0.070 0.000 2.354 148 L HA 0.615 4.954 4.340 -0.001 0.000 0.264 148 L C -0.764 176.133 176.870 0.044 0.000 1.008 148 L CA -1.061 53.809 54.840 0.050 0.000 0.819 148 L CB 2.483 44.563 42.059 0.036 0.000 1.339 148 L HN -0.139 nan 8.230 nan 0.000 0.420 149 I N 1.502 122.088 120.570 0.026 0.000 2.722 149 I HA 0.464 4.633 4.170 -0.001 0.000 0.295 149 I C -1.061 175.058 176.117 0.003 0.000 1.161 149 I CA -0.533 60.772 61.300 0.008 0.000 1.032 149 I CB 2.218 40.210 38.000 -0.012 0.000 1.244 149 I HN 0.714 nan 8.210 nan 0.000 0.421 150 R N 5.393 125.889 120.500 -0.007 0.000 2.668 150 R HA 0.946 5.286 4.340 -0.001 0.000 0.279 150 R C -0.812 175.487 176.300 -0.001 0.000 0.976 150 R CA -0.776 55.325 56.100 0.001 0.000 0.978 150 R CB 1.834 32.135 30.300 0.001 0.000 1.133 150 R HN 0.721 nan 8.270 nan 0.000 0.484 151 G N 0.075 108.883 108.800 0.014 0.000 2.717 151 G HA2 0.449 4.408 3.960 -0.001 0.000 0.300 151 G HA3 0.449 4.408 3.960 -0.001 0.000 0.300 151 G C -1.210 173.708 174.900 0.030 0.000 1.424 151 G CA -0.728 44.380 45.100 0.013 0.000 1.033 151 G HN 0.750 nan 8.290 nan 0.000 0.577 152 G N 0.154 108.979 108.800 0.041 0.000 2.350 152 G HA2 0.615 4.575 3.960 -0.001 0.000 0.306 152 G HA3 0.615 4.575 3.960 -0.001 0.000 0.306 152 G C 0.834 175.736 174.900 0.004 0.000 1.094 152 G CA 0.671 45.797 45.100 0.043 0.000 0.953 152 G HN 1.307 nan 8.290 nan 0.000 0.420 153 A N 3.211 126.009 122.820 -0.038 0.000 1.997 153 A HA 0.499 4.818 4.320 -0.001 0.000 0.212 153 A C 0.319 177.594 177.584 -0.516 0.000 1.178 153 A CA 0.364 52.246 52.037 -0.259 0.000 0.698 153 A CB 0.182 19.000 19.000 -0.303 0.000 0.842 153 A HN 0.526 nan 8.150 nan 0.000 0.458 154 F N 0.829 120.723 119.950 -0.093 0.000 2.449 154 F HA 0.473 4.999 4.527 -0.002 0.000 0.342 154 F C -0.208 175.520 175.800 -0.121 0.000 1.127 154 F CA -0.838 57.086 58.000 -0.126 0.000 0.975 154 F CB 1.780 40.720 39.000 -0.099 0.000 1.146 154 F HN -0.219 nan 8.300 nan 0.000 0.444 155 K N 4.040 124.423 120.400 -0.027 0.000 2.394 155 K HA 0.415 4.734 4.320 -0.001 0.000 0.260 155 K C -2.853 173.717 176.600 -0.049 0.000 0.967 155 K CA -2.363 53.898 56.287 -0.044 0.000 0.855 155 K CB 1.631 34.085 32.500 -0.077 0.000 1.101 155 K HN 0.183 nan 8.250 nan 0.000 0.433 156 P HA 0.219 nan 4.420 nan 0.000 0.276 156 P C -0.487 176.782 177.300 -0.052 0.000 1.264 156 P CA -0.283 62.784 63.100 -0.056 0.000 0.769 156 P CB 0.633 32.292 31.700 -0.069 0.000 0.840 157 R N 2.181 122.649 120.500 -0.053 0.000 2.670 157 R HA 0.350 4.690 4.340 -0.001 0.000 0.289 157 R C 1.215 177.487 176.300 -0.047 0.000 0.965 157 R CA -0.606 55.471 56.100 -0.038 0.000 0.899 157 R CB 0.287 30.571 30.300 -0.027 0.000 1.173 157 R HN 0.268 nan 8.270 nan 0.000 0.456 158 T N 0.317 114.852 114.554 -0.033 0.000 2.720 158 T HA -0.131 4.219 4.350 -0.001 0.000 0.268 158 T C 0.980 175.651 174.700 -0.048 0.000 1.037 158 T CA 1.619 63.698 62.100 -0.036 0.000 1.144 158 T CB 0.044 68.901 68.868 -0.019 0.000 0.864 158 T HN 0.473 nan 8.240 nan 0.000 0.444 159 S N 0.949 116.623 115.700 -0.043 0.000 2.475 159 S HA 0.336 4.805 4.470 -0.001 0.000 0.298 159 S C -1.864 172.647 174.600 -0.148 0.000 1.119 159 S CA -1.965 56.190 58.200 -0.075 0.000 1.085 159 S CB 1.726 64.930 63.200 0.005 0.000 1.028 159 S HN -0.010 nan 8.310 nan 0.000 0.489 160 P HA -0.029 nan 4.420 nan 0.000 0.230 160 P C 0.164 177.257 177.300 -0.344 0.000 1.158 160 P CA 0.866 63.739 63.100 -0.377 0.000 0.769 160 P CB -0.121 31.249 31.700 -0.551 0.000 0.807 161 Y N -0.437 119.867 120.300 0.007 0.000 2.466 161 Y HA 0.180 4.729 4.550 -0.001 0.000 0.272 161 Y C 0.983 176.904 175.900 0.035 0.000 1.169 161 Y CA -0.703 57.407 58.100 0.018 0.000 1.285 161 Y CB -0.665 37.804 38.460 0.015 0.000 1.078 161 Y HN -0.076 nan 8.280 nan 0.000 0.523 162 D N -0.240 120.231 120.400 0.119 0.000 2.348 162 D HA 0.038 4.677 4.640 -0.001 0.000 0.249 162 D C -0.426 175.955 176.300 0.135 0.000 1.110 162 D CA -0.642 53.433 54.000 0.125 0.000 0.967 162 D CB 0.670 41.522 40.800 0.087 0.000 1.139 162 D HN -0.060 nan 8.370 nan 0.000 0.466 163 F N 1.794 121.754 119.950 0.017 0.000 2.569 163 F HA -0.083 4.443 4.527 -0.001 0.000 0.395 163 F C 1.386 177.182 175.800 -0.006 0.000 1.028 163 F CA 0.352 58.354 58.000 0.004 0.000 1.158 163 F CB 0.508 39.508 39.000 -0.000 0.000 1.023 163 F HN 0.112 nan 8.300 nan 0.000 0.547 164 Q N 4.919 124.376 119.800 -0.572 0.000 2.425 164 Q HA 0.251 4.590 4.340 -0.001 0.000 0.204 164 Q C 1.011 176.587 176.000 -0.706 0.000 0.933 164 Q CA 0.644 56.161 55.803 -0.476 0.000 0.939 164 Q CB -0.063 28.516 28.738 -0.266 0.000 1.044 164 Q HN 0.992 nan 8.270 nan 0.000 0.513 165 G N 0.250 108.117 108.800 -1.555 0.000 2.619 165 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.686 165 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.686 165 G C 0.044 174.513 174.900 -0.719 0.000 1.256 165 G CA -0.587 43.837 45.100 -1.128 0.000 0.826 165 G HN 0.181 nan 8.290 nan 0.000 0.619 166 L N 1.842 122.876 121.223 -0.314 0.000 2.552 166 L HA 0.319 4.658 4.340 -0.001 0.000 0.227 166 L C 2.289 178.946 176.870 -0.354 0.000 1.146 166 L CA 1.277 56.008 54.840 -0.181 0.000 0.858 166 L CB -1.079 40.958 42.059 -0.036 0.000 0.969 166 L HN 2.052 nan 8.230 nan 0.000 0.451 167 G N 0.691 109.068 108.800 -0.706 0.000 2.528 167 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.262 167 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.262 167 G C 0.473 174.987 174.900 -0.643 0.000 1.200 167 G CA 0.208 44.690 45.100 -1.031 0.000 0.951 167 G HN 0.123 nan 8.290 nan 0.000 0.566 168 L N 1.078 122.142 121.223 -0.265 0.000 2.051 168 L HA -0.074 4.265 4.340 -0.001 0.000 0.214 168 L C 2.673 179.392 176.870 -0.250 0.000 1.076 168 L CA 3.339 58.074 54.840 -0.175 0.000 0.758 168 L CB -0.785 41.230 42.059 -0.072 0.000 0.890 168 L HN 0.867 nan 8.230 nan 0.000 0.433 169 E N -1.057 119.030 120.200 -0.188 0.000 2.097 169 E HA -0.229 4.120 4.350 -0.001 0.000 0.196 169 E C 2.093 178.609 176.600 -0.141 0.000 1.000 169 E CA 1.303 57.622 56.400 -0.135 0.000 0.804 169 E CB -0.551 29.099 29.700 -0.083 0.000 0.740 169 E HN 0.632 nan 8.360 nan 0.000 0.454 170 G N 1.204 109.894 108.800 -0.183 0.000 2.418 170 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 170 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 170 G C 1.610 176.431 174.900 -0.132 0.000 1.158 170 G CA 0.787 45.800 45.100 -0.144 0.000 0.771 170 G HN 0.227 nan 8.290 nan 0.000 0.545 171 L N -0.161 120.940 121.223 -0.203 0.000 2.083 171 L HA -0.051 4.288 4.340 -0.001 0.000 0.209 171 L C 2.954 179.687 176.870 -0.230 0.000 1.083 171 L CA 1.219 55.939 54.840 -0.201 0.000 0.752 171 L CB -0.308 41.560 42.059 -0.318 0.000 0.899 171 L HN 0.198 nan 8.230 nan 0.000 0.433 172 K N 0.255 120.465 120.400 -0.317 0.000 2.057 172 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 172 K C 2.071 178.703 176.600 0.053 0.000 1.049 172 K CA 1.218 57.439 56.287 -0.110 0.000 0.931 172 K CB -0.140 32.306 32.500 -0.090 0.000 0.714 172 K HN 0.229 nan 8.250 nan 0.000 0.440 173 I N 1.158 121.747 120.570 0.031 0.000 2.179 173 I HA -0.308 3.862 4.170 -0.001 0.000 0.242 173 I C 2.239 178.415 176.117 0.099 0.000 1.088 173 I CA 1.240 62.603 61.300 0.105 0.000 1.357 173 I CB -0.229 37.813 38.000 0.070 0.000 1.051 173 I HN 0.136 nan 8.210 nan 0.000 0.409 174 L N 0.644 121.897 121.223 0.051 0.000 2.042 174 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 174 L C 2.666 179.600 176.870 0.106 0.000 1.076 174 L CA 1.567 56.439 54.840 0.053 0.000 0.749 174 L CB -0.526 41.560 42.059 0.044 0.000 0.893 174 L HN 0.247 nan 8.230 nan 0.000 0.432 175 K N 0.286 120.782 120.400 0.161 0.000 2.026 175 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 175 K C 2.264 178.968 176.600 0.173 0.000 1.048 175 K CA 1.395 57.798 56.287 0.195 0.000 0.929 175 K CB -0.004 32.684 32.500 0.313 0.000 0.713 175 K HN 0.168 nan 8.250 nan 0.000 0.439 176 R N 0.180 120.796 120.500 0.194 0.000 2.073 176 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 176 R C 2.347 178.812 176.300 0.275 0.000 1.134 176 R CA 1.605 57.839 56.100 0.223 0.000 0.952 176 R CB -0.404 30.052 30.300 0.259 0.000 0.850 176 R HN 0.058 nan 8.270 nan 0.000 0.433 177 V N 0.372 120.436 119.914 0.251 0.000 2.295 177 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 177 V C 2.125 178.374 176.094 0.260 0.000 1.049 177 V CA 2.041 64.471 62.300 0.218 0.000 1.024 177 V CB -0.353 31.437 31.823 -0.055 0.000 0.648 177 V HN 0.305 nan 8.190 nan 0.000 0.447 178 S N -0.115 115.681 115.700 0.160 0.000 2.383 178 S HA -0.196 4.274 4.470 -0.001 0.000 0.227 178 S C 1.703 176.386 174.600 0.139 0.000 1.026 178 S CA 1.423 59.709 58.200 0.143 0.000 0.981 178 S CB -0.404 62.855 63.200 0.100 0.000 0.818 178 S HN 0.601 nan 8.310 nan 0.000 0.472 179 D N 1.060 121.535 120.400 0.125 0.000 2.178 179 D HA -0.095 4.544 4.640 -0.001 0.000 0.201 179 D C 1.921 178.259 176.300 0.063 0.000 0.980 179 D CA 0.907 54.959 54.000 0.086 0.000 0.842 179 D CB -0.190 40.656 40.800 0.078 0.000 0.948 179 D HN 0.569 nan 8.370 nan 0.000 0.472 180 E N -0.913 119.334 120.200 0.078 0.000 2.122 180 E HA -0.105 4.244 4.350 -0.001 0.000 0.190 180 E C 0.986 177.479 176.600 -0.180 0.000 0.977 180 E CA 0.467 56.829 56.400 -0.064 0.000 0.820 180 E CB 0.070 29.701 29.700 -0.115 0.000 0.770 180 E HN 0.310 nan 8.360 nan 0.000 0.462 181 Y N -0.528 119.792 120.300 0.033 0.000 2.457 181 Y HA 0.295 4.844 4.550 -0.002 0.000 0.263 181 Y C 1.135 177.047 175.900 0.021 0.000 1.164 181 Y CA 0.292 58.404 58.100 0.020 0.000 1.274 181 Y CB 1.191 39.653 38.460 0.003 0.000 1.097 181 Y HN 0.178 nan 8.280 nan 0.000 0.523 182 G N 1.311 110.186 108.800 0.125 0.000 2.273 182 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.280 182 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.280 182 G C -0.333 174.621 174.900 0.091 0.000 1.047 182 G CA 0.110 45.263 45.100 0.087 0.000 0.869 182 G HN 0.297 nan 8.290 nan 0.000 0.502 183 L N -0.406 120.877 121.223 0.101 0.000 2.330 183 L HA 0.780 5.119 4.340 -0.001 0.000 0.271 183 L C 1.088 177.998 176.870 0.067 0.000 1.013 183 L CA -0.748 54.140 54.840 0.079 0.000 0.816 183 L CB 1.851 43.954 42.059 0.073 0.000 1.287 183 L HN 0.202 nan 8.230 nan 0.000 0.435 184 G N 0.839 109.673 108.800 0.056 0.000 2.395 184 G HA2 0.504 4.463 3.960 -0.001 0.000 0.283 184 G HA3 0.504 4.463 3.960 -0.001 0.000 0.283 184 G C -0.696 174.232 174.900 0.047 0.000 1.178 184 G CA -0.308 44.822 45.100 0.050 0.000 0.837 184 G HN 0.271 nan 8.290 nan 0.000 0.518 185 V N 3.279 123.224 119.914 0.052 0.000 2.394 185 V HA 0.375 4.494 4.120 -0.001 0.000 0.282 185 V C 0.119 176.242 176.094 0.048 0.000 1.031 185 V CA -0.452 61.879 62.300 0.052 0.000 0.881 185 V CB 1.239 33.106 31.823 0.072 0.000 0.982 185 V HN 0.546 nan 8.190 nan 0.000 0.451 186 I N 3.963 124.556 120.570 0.037 0.000 2.362 186 I HA 0.591 4.761 4.170 -0.001 0.000 0.289 186 I C -0.015 176.126 176.117 0.040 0.000 0.994 186 I CA 0.063 61.383 61.300 0.034 0.000 1.158 186 I CB 1.775 39.786 38.000 0.019 0.000 1.315 186 I HN 0.625 nan 8.210 nan 0.000 0.451 187 S N 4.549 120.280 115.700 0.051 0.000 2.537 187 S HA 0.258 4.727 4.470 -0.001 0.000 0.270 187 S C -1.020 173.619 174.600 0.065 0.000 1.142 187 S CA -0.673 57.566 58.200 0.065 0.000 0.870 187 S CB 1.934 65.187 63.200 0.089 0.000 1.112 187 S HN 0.689 nan 8.310 nan 0.000 0.466 188 E N 3.132 123.374 120.200 0.070 0.000 2.316 188 E HA 0.350 4.699 4.350 -0.001 0.000 0.275 188 E C -0.799 175.819 176.600 0.029 0.000 1.029 188 E CA -0.352 56.071 56.400 0.039 0.000 0.871 188 E CB 0.458 30.171 29.700 0.021 0.000 1.022 188 E HN 0.417 nan 8.360 nan 0.000 0.418 189 I N 5.814 126.341 120.570 -0.071 0.000 2.404 189 I HA 0.059 4.228 4.170 -0.001 0.000 0.293 189 I C 0.873 176.848 176.117 -0.236 0.000 0.992 189 I CA -0.449 60.719 61.300 -0.221 0.000 1.149 189 I CB 1.506 39.409 38.000 -0.162 0.000 1.315 189 I HN 0.580 nan 8.210 nan 0.000 0.446 190 V N 1.882 121.575 119.914 -0.367 0.000 3.578 190 V HA 0.341 4.460 4.120 -0.001 0.000 0.290 190 V C 0.472 176.439 176.094 -0.212 0.000 1.376 190 V CA 0.210 62.362 62.300 -0.246 0.000 1.083 190 V CB 0.515 32.216 31.823 -0.203 0.000 0.911 190 V HN 0.799 nan 8.190 nan 0.000 0.433 191 T N -0.011 114.404 114.554 -0.231 0.000 2.932 191 T HA 0.517 4.866 4.350 -0.001 0.000 0.318 191 T C -2.575 172.046 174.700 -0.132 0.000 1.265 191 T CA -0.578 61.426 62.100 -0.160 0.000 1.036 191 T CB 2.123 70.905 68.868 -0.144 0.000 1.209 191 T HN -0.015 nan 8.240 nan 0.000 0.484 192 P HA -0.024 nan 4.420 nan 0.000 0.216 192 P C 1.232 178.500 177.300 -0.054 0.000 1.153 192 P CA 1.371 64.435 63.100 -0.059 0.000 0.858 192 P CB 0.025 31.703 31.700 -0.037 0.000 0.789 193 A N -0.426 122.361 122.820 -0.056 0.000 2.070 193 A HA -0.181 4.138 4.320 -0.001 0.000 0.220 193 A C 1.708 179.263 177.584 -0.048 0.000 1.159 193 A CA 1.790 53.802 52.037 -0.041 0.000 0.656 193 A CB -1.118 17.862 19.000 -0.034 0.000 0.800 193 A HN 0.100 nan 8.150 nan 0.000 0.453 194 D N -0.425 119.919 120.400 -0.094 0.000 2.348 194 D HA 0.030 4.669 4.640 -0.001 0.000 0.211 194 D C 1.686 177.945 176.300 -0.069 0.000 0.998 194 D CA 0.086 54.020 54.000 -0.110 0.000 0.873 194 D CB -0.029 40.602 40.800 -0.281 0.000 0.925 194 D HN 0.313 nan 8.370 nan 0.000 0.524 195 I N 1.121 121.657 120.570 -0.057 0.000 2.179 195 I HA -0.219 3.950 4.170 -0.001 0.000 0.242 195 I C 2.352 178.473 176.117 0.006 0.000 1.088 195 I CA 1.164 62.448 61.300 -0.027 0.000 1.357 195 I CB -0.766 37.221 38.000 -0.022 0.000 1.051 195 I HN 0.142 nan 8.210 nan 0.000 0.409 196 E N 0.956 121.162 120.200 0.009 0.000 2.058 196 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 196 E C 2.271 178.897 176.600 0.043 0.000 0.997 196 E CA 1.650 58.062 56.400 0.021 0.000 0.801 196 E CB 0.181 29.891 29.700 0.017 0.000 0.746 196 E HN 0.270 nan 8.360 nan 0.000 0.450 197 V N 1.199 121.152 119.914 0.066 0.000 2.427 197 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 197 V C 2.471 178.691 176.094 0.211 0.000 1.051 197 V CA 1.634 64.015 62.300 0.134 0.000 1.048 197 V CB -0.820 31.093 31.823 0.150 0.000 0.666 197 V HN 0.419 nan 8.190 nan 0.000 0.456 198 A N 0.097 123.014 122.820 0.162 0.000 2.019 198 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 198 A C 2.186 179.859 177.584 0.148 0.000 1.164 198 A CA 1.525 53.679 52.037 0.195 0.000 0.644 198 A CB -0.577 18.483 19.000 0.099 0.000 0.805 198 A HN 0.542 nan 8.150 nan 0.000 0.449 199 L N -0.436 120.830 121.223 0.071 0.000 2.127 199 L HA -0.201 4.139 4.340 -0.001 0.000 0.211 199 L C 1.371 178.224 176.870 -0.028 0.000 1.089 199 L CA 1.337 56.190 54.840 0.023 0.000 0.757 199 L CB -0.551 41.511 42.059 0.006 0.000 0.899 199 L HN 0.313 nan 8.230 nan 0.000 0.434 200 D N -1.573 118.763 120.400 -0.107 0.000 2.349 200 D HA -0.065 4.574 4.640 -0.001 0.000 0.215 200 D C 1.370 177.385 176.300 -0.475 0.000 1.016 200 D CA 0.941 54.748 54.000 -0.322 0.000 0.870 200 D CB 0.330 40.836 40.800 -0.491 0.000 0.917 200 D HN 0.401 nan 8.370 nan 0.000 0.524 201 Y N -0.337 119.988 120.300 0.041 0.000 2.467 201 Y HA 0.106 4.656 4.550 0.000 0.000 0.259 201 Y C 0.930 176.858 175.900 0.046 0.000 1.084 201 Y CA -0.385 57.744 58.100 0.048 0.000 1.275 201 Y CB 0.637 39.133 38.460 0.060 0.000 1.208 201 Y HN -0.234 nan 8.280 nan 0.000 0.511 202 V N -2.718 117.298 119.914 0.170 0.000 2.919 202 V HA 0.499 4.618 4.120 -0.001 0.000 0.316 202 V C 0.038 176.174 176.094 0.070 0.000 1.077 202 V CA -0.669 61.700 62.300 0.116 0.000 0.977 202 V CB 2.303 34.192 31.823 0.109 0.000 1.039 202 V HN 0.026 nan 8.190 nan 0.000 0.441 203 D N 0.859 121.294 120.400 0.058 0.000 2.388 203 D HA 0.226 4.866 4.640 -0.001 0.000 0.208 203 D C 0.065 176.387 176.300 0.035 0.000 1.035 203 D CA 0.988 55.013 54.000 0.041 0.000 0.875 203 D CB 1.514 42.337 40.800 0.040 0.000 0.984 203 D HN 0.425 nan 8.370 nan 0.000 0.508 204 V N 1.899 121.836 119.914 0.039 0.000 2.668 204 V HA 0.316 4.435 4.120 -0.001 0.000 0.304 204 V C -0.298 175.817 176.094 0.034 0.000 1.071 204 V CA -0.732 61.587 62.300 0.031 0.000 0.894 204 V CB 2.805 34.643 31.823 0.025 0.000 1.008 204 V HN -0.089 nan 8.190 nan 0.000 0.425 205 I N 3.984 124.571 120.570 0.028 0.000 2.325 205 I HA 0.348 4.517 4.170 -0.001 0.000 0.291 205 I C 0.290 176.416 176.117 0.015 0.000 1.019 205 I CA 0.008 61.321 61.300 0.023 0.000 1.302 205 I CB 1.276 39.284 38.000 0.014 0.000 1.401 205 I HN 0.699 nan 8.210 nan 0.000 0.485 206 Q N 7.257 127.064 119.800 0.011 0.000 2.257 206 Q HA 0.513 4.852 4.340 -0.001 0.000 0.255 206 Q C -1.157 174.834 176.000 -0.016 0.000 0.920 206 Q CA -0.568 55.236 55.803 0.003 0.000 0.927 206 Q CB 1.412 30.152 28.738 0.003 0.000 1.229 206 Q HN 0.602 nan 8.270 nan 0.000 0.433 207 I N 3.853 124.413 120.570 -0.016 0.000 2.330 207 I HA 0.352 4.521 4.170 -0.001 0.000 0.289 207 I C 0.677 176.765 176.117 -0.048 0.000 1.001 207 I CA -0.757 60.521 61.300 -0.037 0.000 1.193 207 I CB 1.446 39.429 38.000 -0.028 0.000 1.345 207 I HN 0.753 nan 8.210 nan 0.000 0.461 208 G N 3.528 112.283 108.800 -0.074 0.000 2.606 208 G HA2 0.329 4.288 3.960 -0.001 0.000 0.252 208 G HA3 0.329 4.288 3.960 -0.001 0.000 0.252 208 G C 1.014 175.847 174.900 -0.112 0.000 1.206 208 G CA 0.159 45.201 45.100 -0.097 0.000 0.861 208 G HN 0.797 nan 8.290 nan 0.000 0.561 209 A N 0.843 123.584 122.820 -0.132 0.000 1.892 209 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 209 A C 2.401 179.900 177.584 -0.141 0.000 1.188 209 A CA 1.737 53.685 52.037 -0.148 0.000 0.631 209 A CB -0.355 18.555 19.000 -0.150 0.000 0.822 209 A HN 0.683 nan 8.150 nan 0.000 0.447 210 R N -0.675 119.748 120.500 -0.129 0.000 2.237 210 R HA -0.006 4.333 4.340 -0.001 0.000 0.219 210 R C 0.558 176.773 176.300 -0.142 0.000 1.080 210 R CA 1.007 57.032 56.100 -0.124 0.000 0.995 210 R CB -0.130 30.106 30.300 -0.107 0.000 0.875 210 R HN 0.416 nan 8.270 nan 0.000 0.462 211 N N 0.041 118.654 118.700 -0.146 0.000 2.214 211 N HA 0.059 4.798 4.740 -0.001 0.000 0.214 211 N C 1.036 176.427 175.510 -0.198 0.000 1.132 211 N CA 0.054 53.001 53.050 -0.171 0.000 0.856 211 N CB 0.450 38.850 38.487 -0.145 0.000 1.020 211 N HN 0.196 nan 8.380 nan 0.000 0.509 212 M N -0.028 119.464 119.600 -0.180 0.000 2.279 212 M HA -0.107 4.372 4.480 -0.001 0.000 0.264 212 M C 0.387 176.525 176.300 -0.271 0.000 1.062 212 M CA 1.628 56.836 55.300 -0.155 0.000 1.099 212 M CB 0.222 32.749 32.600 -0.121 0.000 1.394 212 M HN 0.055 nan 8.290 nan 0.000 0.426 213 Q N -0.098 119.445 119.800 -0.427 0.000 2.186 213 Q HA 0.112 4.451 4.340 -0.001 0.000 0.241 213 Q C -0.460 174.849 176.000 -1.151 0.000 0.849 213 Q CA -0.291 54.950 55.803 -0.936 0.000 1.053 213 Q CB 0.073 28.424 28.738 -0.645 0.000 1.146 213 Q HN 0.239 nan 8.270 nan 0.000 0.475 214 N N 0.543 118.840 118.700 -0.672 0.000 2.807 214 N HA 0.040 4.779 4.740 -0.001 0.000 0.259 214 N C 0.061 175.318 175.510 -0.421 0.000 1.149 214 N CA -0.083 52.697 53.050 -0.450 0.000 1.042 214 N CB 0.006 38.337 38.487 -0.258 0.000 1.367 214 N HN 0.065 nan 8.380 nan 0.000 0.516 215 F N 0.992 120.796 119.950 -0.242 0.000 2.171 215 F HA -0.078 4.448 4.527 -0.002 0.000 0.300 215 F C 2.200 177.885 175.800 -0.192 0.000 1.090 215 F CA 0.752 58.524 58.000 -0.380 0.000 1.293 215 F CB -0.273 38.386 39.000 -0.568 0.000 1.013 215 F HN 0.409 nan 8.300 nan 0.000 0.486 216 E N 0.531 120.750 120.200 0.031 0.000 2.150 216 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 216 E C 2.052 178.652 176.600 0.001 0.000 0.985 216 E CA 0.682 57.100 56.400 0.030 0.000 0.814 216 E CB -0.440 29.268 29.700 0.013 0.000 0.752 216 E HN 0.300 nan 8.360 nan 0.000 0.466 217 L N -0.103 121.093 121.223 -0.044 0.000 2.109 217 L HA -0.033 4.306 4.340 -0.001 0.000 0.207 217 L C 1.948 178.805 176.870 -0.023 0.000 1.086 217 L CA 1.435 56.243 54.840 -0.053 0.000 0.760 217 L CB -0.350 41.653 42.059 -0.094 0.000 0.910 217 L HN 0.213 nan 8.230 nan 0.000 0.437 218 L N -0.691 120.522 121.223 -0.017 0.000 2.017 218 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 218 L C 2.571 179.499 176.870 0.096 0.000 1.073 218 L CA 1.597 56.463 54.840 0.043 0.000 0.745 218 L CB -0.688 41.412 42.059 0.069 0.000 0.894 218 L HN 0.219 nan 8.230 nan 0.000 0.432 219 K N 0.214 120.687 120.400 0.122 0.000 2.057 219 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 219 K C 2.260 178.906 176.600 0.076 0.000 1.049 219 K CA 1.380 57.747 56.287 0.134 0.000 0.931 219 K CB -0.313 32.277 32.500 0.151 0.000 0.714 219 K HN 0.290 nan 8.250 nan 0.000 0.440 220 A N 1.561 124.409 122.820 0.047 0.000 1.902 220 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 220 A C 2.377 179.975 177.584 0.023 0.000 1.181 220 A CA 1.871 53.924 52.037 0.025 0.000 0.623 220 A CB -0.710 18.292 19.000 0.004 0.000 0.818 220 A HN 0.338 nan 8.150 nan 0.000 0.443 221 A N -0.691 122.143 122.820 0.023 0.000 2.015 221 A HA 0.181 4.500 4.320 -0.001 0.000 0.219 221 A C 2.252 179.856 177.584 0.034 0.000 1.163 221 A CA 1.652 53.703 52.037 0.022 0.000 0.646 221 A CB -1.071 17.940 19.000 0.018 0.000 0.806 221 A HN 0.730 nan 8.150 nan 0.000 0.448 222 G N -0.849 107.981 108.800 0.050 0.000 2.572 222 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.216 222 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.216 222 G C 1.532 176.456 174.900 0.040 0.000 1.133 222 G CA 0.349 45.480 45.100 0.052 0.000 0.791 222 G HN 0.557 nan 8.290 nan 0.000 0.538 223 R N -0.208 120.313 120.500 0.036 0.000 2.317 223 R HA 0.218 4.557 4.340 -0.001 0.000 0.208 223 R C 0.346 176.658 176.300 0.020 0.000 0.914 223 R CA 0.030 56.147 56.100 0.028 0.000 1.060 223 R CB 0.409 30.726 30.300 0.028 0.000 1.015 223 R HN 0.375 nan 8.270 nan 0.000 0.498 224 V N -2.427 117.498 119.914 0.019 0.000 3.019 224 V HA 0.406 4.525 4.120 -0.001 0.000 0.317 224 V C -0.686 175.416 176.094 0.014 0.000 1.094 224 V CA -1.180 61.129 62.300 0.015 0.000 1.000 224 V CB 2.260 34.091 31.823 0.013 0.000 1.060 224 V HN -0.183 nan 8.190 nan 0.000 0.443 225 D N 1.993 122.400 120.400 0.011 0.000 2.499 225 D HA 0.547 5.187 4.640 -0.001 0.000 0.225 225 D C -0.507 175.799 176.300 0.011 0.000 1.124 225 D CA 0.067 54.073 54.000 0.010 0.000 0.938 225 D CB 0.248 41.052 40.800 0.007 0.000 1.014 225 D HN 0.773 nan 8.370 nan 0.000 0.517 226 K N 2.756 123.164 120.400 0.014 0.000 2.570 226 K HA 0.427 4.746 4.320 -0.001 0.000 0.256 226 K C -3.013 173.598 176.600 0.018 0.000 0.939 226 K CA -1.537 54.760 56.287 0.016 0.000 0.833 226 K CB 1.541 34.052 32.500 0.018 0.000 1.318 226 K HN -0.014 nan 8.250 nan 0.000 0.433 227 P HA 0.105 nan 4.420 nan 0.000 0.266 227 P C -0.613 176.699 177.300 0.020 0.000 1.195 227 P CA -0.100 63.011 63.100 0.019 0.000 0.768 227 P CB 0.325 32.036 31.700 0.018 0.000 0.838 228 I N 3.534 124.116 120.570 0.020 0.000 2.433 228 I HA 0.286 4.455 4.170 -0.001 0.000 0.292 228 I C -0.207 175.924 176.117 0.023 0.000 1.001 228 I CA -0.931 60.382 61.300 0.021 0.000 1.119 228 I CB 1.422 39.437 38.000 0.024 0.000 1.289 228 I HN 0.199 nan 8.210 nan 0.000 0.438 229 L N 7.515 128.752 121.223 0.024 0.000 2.277 229 L HA 0.474 4.813 4.340 -0.001 0.000 0.284 229 L C -0.937 175.961 176.870 0.046 0.000 1.028 229 L CA -0.399 54.460 54.840 0.031 0.000 0.835 229 L CB 1.021 43.094 42.059 0.023 0.000 1.215 229 L HN 0.491 nan 8.230 nan 0.000 0.425 230 L N 5.516 126.787 121.223 0.081 0.000 2.257 230 L HA 0.448 4.788 4.340 -0.001 0.000 0.290 230 L C -0.263 176.735 176.870 0.212 0.000 1.044 230 L CA 0.024 54.943 54.840 0.133 0.000 0.810 230 L CB 0.463 42.621 42.059 0.166 0.000 1.193 230 L HN 0.531 nan 8.230 nan 0.000 0.425 231 K N 4.719 125.170 120.400 0.085 0.000 2.218 231 K HA 0.298 4.617 4.320 -0.001 0.000 0.276 231 K C -0.147 176.331 176.600 -0.204 0.000 1.022 231 K CA -0.648 55.632 56.287 -0.013 0.000 0.946 231 K CB 1.071 33.529 32.500 -0.069 0.000 1.000 231 K HN 0.572 nan 8.250 nan 0.000 0.468 232 R N 1.140 121.306 120.500 -0.557 0.000 2.537 232 R HA 0.050 4.389 4.340 -0.001 0.000 0.280 232 R C 0.193 176.204 176.300 -0.481 0.000 1.058 232 R CA -0.053 55.414 56.100 -1.055 0.000 1.057 232 R CB 0.474 30.019 30.300 -1.258 0.000 0.973 232 R HN 0.829 nan 8.270 nan 0.000 0.438 233 G N 3.023 111.595 108.800 -0.381 0.000 2.614 233 G HA2 0.021 3.980 3.960 -0.001 0.000 0.239 233 G HA3 0.021 3.980 3.960 -0.001 0.000 0.239 233 G C 1.161 175.950 174.900 -0.185 0.000 1.240 233 G CA -0.590 44.378 45.100 -0.220 0.000 0.842 233 G HN 0.717 nan 8.290 nan 0.000 0.584 234 L N 0.789 121.932 121.223 -0.135 0.000 2.051 234 L HA -0.140 4.199 4.340 -0.001 0.000 0.214 234 L C 2.305 179.123 176.870 -0.088 0.000 1.076 234 L CA 1.981 56.760 54.840 -0.103 0.000 0.758 234 L CB -0.359 41.652 42.059 -0.080 0.000 0.890 234 L HN 0.639 nan 8.230 nan 0.000 0.433 235 S N -1.790 113.863 115.700 -0.079 0.000 2.902 235 S HA 0.552 5.021 4.470 -0.001 0.000 0.250 235 S C 0.197 174.767 174.600 -0.050 0.000 1.046 235 S CA -0.444 57.723 58.200 -0.055 0.000 1.069 235 S CB 0.347 63.527 63.200 -0.032 0.000 0.967 235 S HN 0.169 nan 8.310 nan 0.000 0.530 236 A N 2.390 125.161 122.820 -0.081 0.000 2.440 236 A HA 0.589 4.909 4.320 -0.001 0.000 0.251 236 A C 0.888 178.461 177.584 -0.019 0.000 1.089 236 A CA -0.081 51.923 52.037 -0.055 0.000 0.779 236 A CB -0.066 18.867 19.000 -0.111 0.000 1.022 236 A HN 0.741 nan 8.150 nan 0.000 0.492 237 T N 0.272 114.845 114.554 0.032 0.000 2.828 237 T HA 0.351 4.700 4.350 -0.001 0.000 0.290 237 T C 1.353 176.119 174.700 0.111 0.000 1.019 237 T CA -0.691 61.443 62.100 0.057 0.000 1.031 237 T CB 0.376 69.280 68.868 0.060 0.000 1.001 237 T HN 0.344 nan 8.240 nan 0.000 0.531 238 I N 0.668 121.310 120.570 0.120 0.000 2.208 238 I HA -0.151 4.018 4.170 -0.001 0.000 0.245 238 I C 2.624 178.832 176.117 0.153 0.000 1.097 238 I CA 1.803 63.207 61.300 0.172 0.000 1.363 238 I CB -1.272 36.796 38.000 0.113 0.000 1.051 238 I HN 0.955 nan 8.210 nan 0.000 0.413 239 E N 1.208 121.471 120.200 0.104 0.000 2.085 239 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 239 E C 1.991 178.666 176.600 0.125 0.000 0.994 239 E CA 1.687 58.141 56.400 0.090 0.000 0.801 239 E CB 0.023 29.765 29.700 0.069 0.000 0.743 239 E HN 0.531 nan 8.360 nan 0.000 0.453 240 E N -0.447 119.841 120.200 0.147 0.000 2.106 240 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 240 E C 1.845 178.600 176.600 0.257 0.000 0.984 240 E CA 0.845 57.355 56.400 0.182 0.000 0.806 240 E CB -0.213 29.574 29.700 0.145 0.000 0.750 240 E HN 0.278 nan 8.360 nan 0.000 0.458 241 F N 1.402 121.384 119.950 0.054 0.000 2.113 241 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 241 F C 1.873 177.701 175.800 0.047 0.000 1.103 241 F CA 1.097 59.120 58.000 0.040 0.000 1.248 241 F CB -0.374 38.636 39.000 0.016 0.000 0.999 241 F HN -0.069 nan 8.300 nan 0.000 0.475 242 I N -0.175 120.443 120.570 0.081 0.000 2.286 242 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 242 I C 2.695 178.836 176.117 0.039 0.000 1.115 242 I CA 1.319 62.590 61.300 -0.049 0.000 1.392 242 I CB -1.221 36.750 38.000 -0.049 0.000 1.065 242 I HN 0.230 nan 8.210 nan 0.000 0.418 243 G N 0.497 109.372 108.800 0.125 0.000 2.422 243 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.218 243 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.218 243 G C 1.873 176.963 174.900 0.317 0.000 1.146 243 G CA 0.783 45.989 45.100 0.176 0.000 0.769 243 G HN 0.480 nan 8.290 nan 0.000 0.547 244 A N 1.248 124.274 122.820 0.344 0.000 1.902 244 A HA 0.269 4.588 4.320 -0.001 0.000 0.217 244 A C 2.821 180.569 177.584 0.274 0.000 1.181 244 A CA 2.230 54.494 52.037 0.378 0.000 0.623 244 A CB -0.813 18.353 19.000 0.276 0.000 0.818 244 A HN 0.777 nan 8.150 nan 0.000 0.443 245 A N -0.377 122.527 122.820 0.140 0.000 1.933 245 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 245 A C 1.945 179.568 177.584 0.065 0.000 1.175 245 A CA 2.131 54.196 52.037 0.047 0.000 0.628 245 A CB -0.480 18.461 19.000 -0.098 0.000 0.814 245 A HN 0.547 nan 8.150 nan 0.000 0.444 246 E N -1.037 119.202 120.200 0.065 0.000 2.153 246 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 246 E C 1.543 178.165 176.600 0.036 0.000 0.988 246 E CA 1.337 57.748 56.400 0.017 0.000 0.811 246 E CB -0.479 29.205 29.700 -0.026 0.000 0.746 246 E HN 0.715 nan 8.360 nan 0.000 0.466 247 Y N 0.047 120.384 120.300 0.062 0.000 2.165 247 Y HA -0.177 4.372 4.550 -0.002 0.000 0.286 247 Y C 2.056 177.993 175.900 0.061 0.000 1.155 247 Y CA 1.602 59.748 58.100 0.076 0.000 1.164 247 Y CB -0.117 38.434 38.460 0.152 0.000 0.978 247 Y HN 0.102 nan 8.280 nan 0.000 0.513 248 I N -0.864 119.833 120.570 0.212 0.000 2.163 248 I HA -0.350 3.819 4.170 -0.001 0.000 0.240 248 I C 2.504 178.665 176.117 0.074 0.000 1.081 248 I CA 1.605 62.980 61.300 0.124 0.000 1.353 248 I CB -0.369 37.685 38.000 0.090 0.000 1.054 248 I HN 0.236 nan 8.210 nan 0.000 0.407 249 M N 0.767 120.396 119.600 0.049 0.000 2.229 249 M HA -0.174 4.305 4.480 -0.001 0.000 0.264 249 M C 2.408 178.710 176.300 0.003 0.000 1.063 249 M CA 1.870 57.181 55.300 0.018 0.000 1.114 249 M CB -0.099 32.503 32.600 0.004 0.000 1.387 249 M HN 0.343 nan 8.290 nan 0.000 0.420 250 S N -0.653 115.048 115.700 0.002 0.000 2.474 250 S HA -0.100 4.369 4.470 -0.001 0.000 0.235 250 S C 1.547 176.160 174.600 0.021 0.000 0.997 250 S CA 0.605 58.803 58.200 -0.002 0.000 0.949 250 S CB -0.312 62.873 63.200 -0.024 0.000 0.766 250 S HN 0.556 nan 8.310 nan 0.000 0.517 251 Q N 0.353 120.176 119.800 0.037 0.000 2.392 251 Q HA 0.292 4.631 4.340 -0.001 0.000 0.203 251 Q C 1.566 177.583 176.000 0.029 0.000 0.917 251 Q CA 0.824 56.652 55.803 0.041 0.000 0.939 251 Q CB 0.539 29.312 28.738 0.059 0.000 1.063 251 Q HN 0.786 nan 8.270 nan 0.000 0.516 252 G N 1.067 109.879 108.800 0.020 0.000 2.380 252 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.197 252 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.197 252 G C 0.166 175.073 174.900 0.012 0.000 1.001 252 G CA -0.242 44.865 45.100 0.012 0.000 0.668 252 G HN 0.274 nan 8.290 nan 0.000 0.483 253 N N 1.677 120.389 118.700 0.020 0.000 2.415 253 N HA 0.510 5.249 4.740 -0.001 0.000 0.246 253 N C 1.232 176.756 175.510 0.023 0.000 1.078 253 N CA 0.554 53.617 53.050 0.020 0.000 0.942 253 N CB 0.952 39.454 38.487 0.025 0.000 1.140 253 N HN 0.357 nan 8.380 nan 0.000 0.501 254 G N 2.629 111.441 108.800 0.021 0.000 3.189 254 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.225 254 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.225 254 G C 0.215 175.139 174.900 0.039 0.000 1.159 254 G CA -0.183 44.939 45.100 0.036 0.000 0.763 254 G HN 0.461 nan 8.290 nan 0.000 0.549 255 K N 1.317 121.733 120.400 0.026 0.000 2.307 255 K HA 0.371 4.690 4.320 -0.001 0.000 0.240 255 K C -0.725 175.887 176.600 0.020 0.000 1.214 255 K CA 0.058 56.359 56.287 0.023 0.000 1.149 255 K CB 0.308 32.818 32.500 0.017 0.000 1.668 255 K HN 0.217 nan 8.250 nan 0.000 0.314 256 I N 2.701 123.282 120.570 0.018 0.000 2.465 256 I HA 0.376 4.546 4.170 -0.001 0.000 0.291 256 I C -0.265 175.848 176.117 -0.008 0.000 1.014 256 I CA -0.906 60.397 61.300 0.005 0.000 1.093 256 I CB 1.738 39.732 38.000 -0.009 0.000 1.267 256 I HN 0.198 nan 8.210 nan 0.000 0.431 257 I N 6.597 127.165 120.570 -0.003 0.000 2.378 257 I HA 0.382 4.551 4.170 -0.001 0.000 0.291 257 I C -0.395 175.723 176.117 0.001 0.000 0.992 257 I CA -0.576 60.719 61.300 -0.007 0.000 1.154 257 I CB 1.452 39.454 38.000 0.004 0.000 1.315 257 I HN 0.303 nan 8.210 nan 0.000 0.448 258 L N 5.539 126.745 121.223 -0.028 0.000 2.350 258 L HA 0.426 4.765 4.340 -0.001 0.000 0.275 258 L C -0.358 176.596 176.870 0.139 0.000 1.099 258 L CA -0.416 54.431 54.840 0.011 0.000 0.808 258 L CB 1.569 43.487 42.059 -0.235 0.000 1.149 258 L HN 0.631 nan 8.230 nan 0.000 0.442 259 C N 2.981 122.462 119.300 0.302 0.000 2.381 259 C HA 0.382 4.841 4.460 -0.001 0.000 0.328 259 C C -0.010 175.088 174.990 0.181 0.000 1.190 259 C CA -0.686 58.442 59.018 0.184 0.000 1.369 259 C CB 0.871 28.667 27.740 0.093 0.000 2.029 259 C HN 0.843 nan 8.230 nan 0.000 0.448 260 E N 3.701 123.987 120.200 0.142 0.000 2.316 260 E HA 0.473 4.822 4.350 -0.001 0.000 0.275 260 E C 0.428 177.039 176.600 0.019 0.000 1.029 260 E CA 0.207 56.647 56.400 0.067 0.000 0.871 260 E CB 0.528 30.280 29.700 0.086 0.000 1.022 260 E HN 0.691 nan 8.360 nan 0.000 0.418 261 R N 2.914 123.398 120.500 -0.027 0.000 2.582 261 R HA 0.463 4.802 4.340 -0.001 0.000 0.453 261 R C 0.062 176.353 176.300 -0.014 0.000 0.969 261 R CA -0.232 55.865 56.100 -0.004 0.000 1.113 261 R CB -0.125 30.172 30.300 -0.005 0.000 1.507 261 R HN 0.710 nan 8.270 nan 0.000 0.587 262 G N 0.971 109.755 108.800 -0.028 0.000 2.705 262 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.686 262 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.686 262 G C -0.423 174.442 174.900 -0.059 0.000 1.285 262 G CA -0.433 44.648 45.100 -0.033 0.000 0.800 262 G HN 0.649 nan 8.290 nan 0.000 0.611 263 I N -2.018 118.517 120.570 -0.057 0.000 2.846 263 I HA 0.867 5.036 4.170 -0.001 0.000 0.307 263 I C 0.226 176.306 176.117 -0.061 0.000 1.053 263 I CA -1.608 59.653 61.300 -0.065 0.000 1.050 263 I CB 2.167 40.132 38.000 -0.058 0.000 1.239 263 I HN 0.782 nan 8.210 nan 0.000 0.439 264 R N 2.642 123.108 120.500 -0.056 0.000 2.298 264 R HA 0.511 4.851 4.340 -0.001 0.000 0.310 264 R C -0.426 175.843 176.300 -0.052 0.000 1.068 264 R CA 0.282 56.351 56.100 -0.051 0.000 0.957 264 R CB 0.704 30.981 30.300 -0.038 0.000 1.003 264 R HN 0.995 nan 8.270 nan 0.000 0.454 265 T N 0.708 115.211 114.554 -0.085 0.000 2.716 265 T HA 0.166 4.516 4.350 -0.001 0.000 0.286 265 T C 0.742 175.374 174.700 -0.113 0.000 1.052 265 T CA -0.599 61.430 62.100 -0.118 0.000 1.024 265 T CB 0.397 69.096 68.868 -0.281 0.000 1.349 265 T HN 0.613 nan 8.240 nan 0.000 0.525 266 Y N -0.630 119.670 120.300 0.000 0.000 2.574 266 Y HA 0.326 4.875 4.550 -0.001 0.000 0.294 266 Y C 0.773 176.674 175.900 0.002 0.000 1.142 266 Y CA 0.060 58.160 58.100 0.001 0.000 1.314 266 Y CB -0.628 37.833 38.460 0.002 0.000 0.991 266 Y HN 0.621 nan 8.280 nan 0.000 0.555 267 E N 1.831 121.689 120.200 -0.571 0.000 2.344 267 E HA 0.092 4.441 4.350 -0.001 0.000 0.270 267 E C 0.348 176.889 176.600 -0.098 0.000 1.021 267 E CA -0.080 56.139 56.400 -0.303 0.000 0.887 267 E CB 0.645 30.114 29.700 -0.385 0.000 0.997 267 E HN 0.145 nan 8.360 nan 0.000 0.429 268 K N 3.312 123.703 120.400 -0.015 0.000 2.353 268 K HA 0.212 4.531 4.320 -0.001 0.000 0.195 268 K C 1.165 177.762 176.600 -0.005 0.000 1.031 268 K CA 0.691 56.978 56.287 -0.001 0.000 1.079 268 K CB 0.433 32.948 32.500 0.025 0.000 0.857 268 K HN 0.456 nan 8.250 nan 0.000 0.535 269 A N 1.633 124.448 122.820 -0.008 0.000 2.121 269 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 269 A C 1.042 178.619 177.584 -0.011 0.000 1.154 269 A CA 1.279 53.313 52.037 -0.004 0.000 0.679 269 A CB -0.373 18.627 19.000 0.000 0.000 0.795 269 A HN 0.363 nan 8.150 nan 0.000 0.458 270 T N -5.261 109.279 114.554 -0.025 0.000 2.906 270 T HA 0.514 4.863 4.350 -0.001 0.000 0.295 270 T C 0.505 175.189 174.700 -0.026 0.000 1.075 270 T CA -0.442 61.644 62.100 -0.023 0.000 1.005 270 T CB 1.857 70.707 68.868 -0.030 0.000 1.136 270 T HN 0.184 nan 8.240 nan 0.000 0.498 271 R N 0.825 121.315 120.500 -0.017 0.000 2.066 271 R HA 0.033 4.372 4.340 -0.001 0.000 0.232 271 R C 0.204 176.490 176.300 -0.024 0.000 1.131 271 R CA 1.138 57.231 56.100 -0.013 0.000 0.955 271 R CB -0.010 30.291 30.300 0.002 0.000 0.851 271 R HN 0.679 nan 8.270 nan 0.000 0.432 272 N N -1.175 117.509 118.700 -0.027 0.000 2.629 272 N HA 0.181 4.920 4.740 -0.001 0.000 0.279 272 N C -1.476 174.003 175.510 -0.052 0.000 1.344 272 N CA -0.502 52.524 53.050 -0.041 0.000 0.789 272 N CB 2.185 40.656 38.487 -0.027 0.000 1.508 272 N HN -0.119 nan 8.380 nan 0.000 0.516 273 T N 1.422 115.937 114.554 -0.065 0.000 2.770 273 T HA 0.234 4.584 4.350 -0.001 0.000 0.297 273 T C 0.102 174.779 174.700 -0.038 0.000 0.997 273 T CA -0.445 61.615 62.100 -0.066 0.000 0.949 273 T CB 0.337 69.145 68.868 -0.100 0.000 0.941 273 T HN 0.225 nan 8.240 nan 0.000 0.457 274 L N 4.053 125.264 121.223 -0.020 0.000 2.534 274 L HA 0.222 4.562 4.340 -0.001 0.000 0.271 274 L C 0.179 177.047 176.870 -0.003 0.000 1.178 274 L CA 0.105 54.943 54.840 -0.004 0.000 0.907 274 L CB 0.150 42.216 42.059 0.011 0.000 1.164 274 L HN 0.479 nan 8.230 nan 0.000 0.482 275 D N 4.533 124.933 120.400 0.001 0.000 2.518 275 D HA 0.060 4.699 4.640 -0.001 0.000 0.230 275 D C 1.088 177.401 176.300 0.022 0.000 1.138 275 D CA -0.249 53.755 54.000 0.008 0.000 0.964 275 D CB 0.162 40.965 40.800 0.006 0.000 1.011 275 D HN 0.576 nan 8.370 nan 0.000 0.517 276 I N 2.251 122.834 120.570 0.022 0.000 2.361 276 I HA -0.209 3.960 4.170 -0.001 0.000 0.251 276 I C 2.136 178.270 176.117 0.029 0.000 1.133 276 I CA 1.381 62.697 61.300 0.027 0.000 1.413 276 I CB -0.198 37.816 38.000 0.024 0.000 1.073 276 I HN 0.417 nan 8.210 nan 0.000 0.424 277 S N 0.498 116.214 115.700 0.027 0.000 2.442 277 S HA -0.104 4.365 4.470 -0.001 0.000 0.236 277 S C 2.222 176.843 174.600 0.035 0.000 1.007 277 S CA 0.759 58.976 58.200 0.028 0.000 0.965 277 S CB -0.860 62.355 63.200 0.025 0.000 0.773 277 S HN 0.457 nan 8.310 nan 0.000 0.504 278 A N 1.479 124.327 122.820 0.047 0.000 1.972 278 A HA 0.070 4.389 4.320 -0.001 0.000 0.219 278 A C 2.330 179.951 177.584 0.062 0.000 1.169 278 A CA 1.550 53.629 52.037 0.070 0.000 0.635 278 A CB -1.035 18.026 19.000 0.102 0.000 0.810 278 A HN 0.475 nan 8.150 nan 0.000 0.446 279 V N 1.072 121.015 119.914 0.048 0.000 2.237 279 V HA -0.167 3.952 4.120 -0.001 0.000 0.245 279 V C -0.072 176.033 176.094 0.018 0.000 1.046 279 V CA 2.459 64.779 62.300 0.033 0.000 1.007 279 V CB -1.625 30.214 31.823 0.027 0.000 0.638 279 V HN 0.450 nan 8.190 nan 0.000 0.445 280 P HA -0.090 nan 4.420 nan 0.000 0.221 280 P C 1.833 179.138 177.300 0.008 0.000 1.150 280 P CA 1.450 64.556 63.100 0.011 0.000 0.800 280 P CB 0.002 31.709 31.700 0.012 0.000 0.787 281 I N -0.605 119.974 120.570 0.015 0.000 2.179 281 I HA -0.220 3.949 4.170 -0.001 0.000 0.242 281 I C 2.570 178.685 176.117 -0.003 0.000 1.088 281 I CA 1.334 62.642 61.300 0.012 0.000 1.357 281 I CB -0.642 37.374 38.000 0.026 0.000 1.051 281 I HN -0.152 nan 8.210 nan 0.000 0.409 282 L N 0.318 121.536 121.223 -0.008 0.000 2.093 282 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 282 L C 2.425 179.260 176.870 -0.059 0.000 1.085 282 L CA 1.371 56.180 54.840 -0.052 0.000 0.755 282 L CB -0.491 41.526 42.059 -0.069 0.000 0.904 282 L HN 0.162 nan 8.230 nan 0.000 0.435 283 K N -0.122 120.259 120.400 -0.032 0.000 2.288 283 K HA -0.173 4.147 4.320 -0.001 0.000 0.201 283 K C 2.057 178.647 176.600 -0.017 0.000 1.048 283 K CA 0.826 57.098 56.287 -0.026 0.000 0.956 283 K CB 0.061 32.554 32.500 -0.012 0.000 0.746 283 K HN 0.213 nan 8.250 nan 0.000 0.461 284 K N 0.935 121.326 120.400 -0.015 0.000 2.067 284 K HA -0.069 4.250 4.320 -0.001 0.000 0.203 284 K C 1.685 178.276 176.600 -0.015 0.000 1.048 284 K CA 0.874 57.156 56.287 -0.008 0.000 0.954 284 K CB 0.360 32.858 32.500 -0.003 0.000 0.737 284 K HN -0.061 nan 8.250 nan 0.000 0.444 285 E N 0.531 120.714 120.200 -0.028 0.000 2.158 285 E HA -0.055 4.295 4.350 -0.001 0.000 0.191 285 E C 1.003 177.562 176.600 -0.069 0.000 0.982 285 E CA 0.930 57.307 56.400 -0.038 0.000 0.823 285 E CB 0.146 29.823 29.700 -0.037 0.000 0.766 285 E HN 0.451 nan 8.360 nan 0.000 0.468 286 T N -1.245 113.244 114.554 -0.108 0.000 2.949 286 T HA 0.323 4.673 4.350 -0.001 0.000 0.287 286 T C 0.501 175.111 174.700 -0.150 0.000 1.034 286 T CA -0.657 61.320 62.100 -0.205 0.000 1.018 286 T CB 1.260 69.955 68.868 -0.288 0.000 1.135 286 T HN 0.126 nan 8.240 nan 0.000 0.532 287 H N 0.188 119.228 119.070 -0.050 0.000 2.529 287 H HA 0.517 5.073 4.556 0.001 0.000 0.277 287 H C 0.169 175.470 175.328 -0.046 0.000 1.004 287 H CA -0.631 55.391 56.048 -0.042 0.000 1.167 287 H CB -0.606 29.134 29.762 -0.037 0.000 1.445 287 H HN 0.331 nan 8.280 nan 0.000 0.554 288 L N 2.336 123.480 121.223 -0.133 0.000 2.375 288 L HA 0.375 4.714 4.340 -0.001 0.000 0.271 288 L C -2.078 174.763 176.870 -0.050 0.000 1.107 288 L CA -2.417 52.382 54.840 -0.069 0.000 0.806 288 L CB 0.985 42.946 42.059 -0.164 0.000 1.146 288 L HN 0.097 nan 8.230 nan 0.000 0.447 289 P HA 0.138 nan 4.420 nan 0.000 0.272 289 P C -0.970 176.309 177.300 -0.035 0.000 1.223 289 P CA -0.204 62.883 63.100 -0.022 0.000 0.784 289 P CB 1.132 32.825 31.700 -0.010 0.000 0.923 290 V N 3.405 123.303 119.914 -0.026 0.000 2.577 290 V HA 0.393 4.512 4.120 -0.001 0.000 0.303 290 V C 0.340 176.431 176.094 -0.006 0.000 1.042 290 V CA -0.383 61.910 62.300 -0.012 0.000 0.872 290 V CB 1.501 33.318 31.823 -0.009 0.000 0.998 290 V HN 0.509 nan 8.190 nan 0.000 0.423 291 M N 3.625 123.230 119.600 0.008 0.000 2.706 291 M HA 0.718 5.197 4.480 -0.001 0.000 0.304 291 M C -1.094 175.216 176.300 0.017 0.000 1.217 291 M CA -0.997 54.297 55.300 -0.010 0.000 0.922 291 M CB 2.401 34.986 32.600 -0.024 0.000 1.637 291 M HN 0.357 nan 8.290 nan 0.000 0.492 292 V N 0.618 120.533 119.914 0.001 0.000 2.531 292 V HA 0.240 4.359 4.120 -0.001 0.000 0.301 292 V C -0.918 175.190 176.094 0.023 0.000 1.034 292 V CA -0.763 61.551 62.300 0.024 0.000 0.865 292 V CB 1.817 33.659 31.823 0.031 0.000 0.995 292 V HN 0.713 nan 8.190 nan 0.000 0.424 293 D N 3.654 124.077 120.400 0.039 0.000 2.428 293 D HA 0.196 4.835 4.640 -0.001 0.000 0.221 293 D C 0.925 177.255 176.300 0.050 0.000 1.123 293 D CA -0.243 53.788 54.000 0.052 0.000 0.869 293 D CB 1.902 42.762 40.800 0.099 0.000 1.032 293 D HN 0.412 nan 8.370 nan 0.000 0.506 294 V N 1.871 121.813 119.914 0.047 0.000 3.041 294 V HA -0.030 4.089 4.120 -0.001 0.000 0.260 294 V C 1.692 177.788 176.094 0.004 0.000 1.105 294 V CA 1.091 63.424 62.300 0.056 0.000 1.125 294 V CB -0.530 31.368 31.823 0.126 0.000 0.730 294 V HN 0.393 nan 8.190 nan 0.000 0.479 295 T N 0.520 115.031 114.554 -0.072 0.000 2.770 295 T HA -0.025 4.324 4.350 -0.001 0.000 0.258 295 T C 1.697 176.254 174.700 -0.237 0.000 1.039 295 T CA 2.169 64.147 62.100 -0.202 0.000 1.143 295 T CB -0.387 68.256 68.868 -0.375 0.000 0.866 295 T HN 0.708 nan 8.240 nan 0.000 0.428 296 H N 0.964 120.029 119.070 -0.008 0.000 2.529 296 H HA 0.107 4.662 4.556 -0.002 0.000 0.277 296 H C 2.540 177.857 175.328 -0.020 0.000 0.999 296 H CA 1.046 57.084 56.048 -0.016 0.000 1.256 296 H CB 0.102 29.850 29.762 -0.023 0.000 1.402 296 H HN 0.344 nan 8.280 nan 0.000 0.566 297 S N -0.244 115.498 115.700 0.070 0.000 2.325 297 S HA -0.175 4.294 4.470 -0.001 0.000 0.214 297 S C 2.348 176.956 174.600 0.014 0.000 1.031 297 S CA 1.290 59.511 58.200 0.034 0.000 0.972 297 S CB -0.815 62.401 63.200 0.026 0.000 0.908 297 S HN 0.535 nan 8.310 nan 0.000 0.453 298 T N -1.547 113.013 114.554 0.009 0.000 2.942 298 T HA 0.306 4.655 4.350 -0.001 0.000 0.265 298 T C 1.823 176.520 174.700 -0.004 0.000 1.062 298 T CA 1.153 63.255 62.100 0.003 0.000 1.139 298 T CB -1.195 67.681 68.868 0.013 0.000 0.883 298 T HN 1.413 nan 8.240 nan 0.000 0.468 299 G N 1.643 110.436 108.800 -0.013 0.000 2.187 299 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.261 299 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.261 299 G C 0.076 174.965 174.900 -0.018 0.000 1.000 299 G CA 0.278 45.367 45.100 -0.019 0.000 0.718 299 G HN 0.756 nan 8.290 nan 0.000 0.519 300 R N -0.779 119.714 120.500 -0.012 0.000 2.502 300 R HA 0.414 4.754 4.340 -0.001 0.000 0.300 300 R C 1.125 177.430 176.300 0.009 0.000 0.984 300 R CA -0.517 55.582 56.100 -0.001 0.000 0.882 300 R CB 1.369 31.674 30.300 0.008 0.000 1.180 300 R HN 0.131 nan 8.270 nan 0.000 0.444 301 K N 1.629 122.033 120.400 0.006 0.000 2.097 301 K HA -0.173 4.146 4.320 -0.001 0.000 0.206 301 K C 0.823 177.457 176.600 0.056 0.000 1.049 301 K CA 2.196 58.496 56.287 0.022 0.000 0.933 301 K CB 0.210 32.718 32.500 0.013 0.000 0.717 301 K HN 0.594 nan 8.250 nan 0.000 0.442 302 D N 0.250 120.678 120.400 0.047 0.000 2.378 302 D HA -0.154 4.486 4.640 -0.001 0.000 0.222 302 D C 1.458 177.799 176.300 0.068 0.000 0.980 302 D CA 0.736 54.770 54.000 0.057 0.000 0.907 302 D CB -0.125 40.699 40.800 0.039 0.000 0.899 302 D HN 0.329 nan 8.370 nan 0.000 0.527 303 L N -0.428 120.836 121.223 0.069 0.000 2.693 303 L HA 0.239 4.578 4.340 -0.001 0.000 0.235 303 L C 2.059 179.000 176.870 0.118 0.000 1.127 303 L CA -0.147 54.738 54.840 0.075 0.000 0.914 303 L CB 0.065 42.154 42.059 0.050 0.000 1.193 303 L HN -0.035 nan 8.230 nan 0.000 0.502 304 L N -0.238 121.081 121.223 0.159 0.000 2.012 304 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 304 L C 2.520 179.640 176.870 0.418 0.000 1.073 304 L CA 1.198 56.194 54.840 0.260 0.000 0.748 304 L CB -0.470 41.733 42.059 0.240 0.000 0.891 304 L HN 0.279 nan 8.230 nan 0.000 0.431 305 L N 0.328 121.778 121.223 0.379 0.000 2.005 305 L HA -0.034 4.305 4.340 -0.001 0.000 0.207 305 L C -0.443 176.479 176.870 0.087 0.000 1.072 305 L CA 1.914 56.862 54.840 0.180 0.000 0.744 305 L CB -1.592 40.487 42.059 0.032 0.000 0.895 305 L HN 0.027 nan 8.230 nan 0.000 0.433 306 P HA -0.137 nan 4.420 nan 0.000 0.215 306 P C 2.011 179.352 177.300 0.070 0.000 1.157 306 P CA 1.891 65.023 63.100 0.054 0.000 0.868 306 P CB -0.295 31.435 31.700 0.049 0.000 0.788 307 C N -0.686 118.673 119.300 0.098 0.000 2.425 307 C HA 0.007 4.466 4.460 -0.001 0.000 0.277 307 C C 2.937 178.000 174.990 0.121 0.000 1.280 307 C CA 1.045 60.120 59.018 0.096 0.000 1.744 307 C CB -1.815 25.980 27.740 0.092 0.000 1.989 307 C HN 0.234 nan 8.230 nan 0.000 0.491 308 A N 0.753 123.683 122.820 0.183 0.000 1.902 308 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 308 A C 2.132 179.799 177.584 0.138 0.000 1.181 308 A CA 1.730 53.903 52.037 0.226 0.000 0.623 308 A CB -0.436 18.795 19.000 0.384 0.000 0.818 308 A HN 0.675 nan 8.150 nan 0.000 0.443 309 K N -0.254 120.192 120.400 0.077 0.000 2.057 309 K HA -0.049 4.270 4.320 -0.001 0.000 0.207 309 K C 2.290 178.914 176.600 0.042 0.000 1.049 309 K CA 1.180 57.490 56.287 0.039 0.000 0.931 309 K CB -0.336 32.165 32.500 0.001 0.000 0.714 309 K HN 0.442 nan 8.250 nan 0.000 0.440 310 A N 1.383 124.229 122.820 0.045 0.000 1.902 310 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 310 A C 2.365 179.972 177.584 0.039 0.000 1.181 310 A CA 1.913 53.972 52.037 0.037 0.000 0.623 310 A CB -0.809 18.213 19.000 0.037 0.000 0.818 310 A HN 0.340 nan 8.150 nan 0.000 0.443 311 A N -0.229 122.622 122.820 0.051 0.000 1.877 311 A HA -0.065 4.254 4.320 -0.001 0.000 0.216 311 A C 2.185 179.786 177.584 0.029 0.000 1.186 311 A CA 1.588 53.649 52.037 0.041 0.000 0.620 311 A CB -0.644 18.387 19.000 0.051 0.000 0.822 311 A HN 0.477 nan 8.150 nan 0.000 0.443 312 L N -0.862 120.387 121.223 0.043 0.000 2.056 312 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 312 L C 3.054 179.940 176.870 0.026 0.000 1.078 312 L CA 1.047 55.908 54.840 0.036 0.000 0.749 312 L CB -0.523 41.582 42.059 0.077 0.000 0.901 312 L HN 0.420 nan 8.230 nan 0.000 0.433 313 A N -0.337 122.499 122.820 0.026 0.000 1.969 313 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 313 A C 2.167 179.760 177.584 0.015 0.000 1.169 313 A CA 1.250 53.298 52.037 0.018 0.000 0.635 313 A CB -0.586 18.423 19.000 0.015 0.000 0.810 313 A HN 0.407 nan 8.150 nan 0.000 0.445 314 I N -0.538 120.042 120.570 0.016 0.000 3.735 314 I HA -0.018 4.151 4.170 -0.001 0.000 0.310 314 I C -0.141 175.982 176.117 0.010 0.000 1.270 314 I CA 0.410 61.719 61.300 0.014 0.000 1.207 314 I CB -0.326 37.684 38.000 0.017 0.000 1.013 314 I HN 0.455 nan 8.210 nan 0.000 0.452 315 E N -0.007 120.198 120.200 0.008 0.000 2.759 315 E HA -0.184 4.165 4.350 -0.001 0.000 0.280 315 E C 0.374 176.971 176.600 -0.005 0.000 1.009 315 E CA 0.238 56.640 56.400 0.003 0.000 0.849 315 E CB -1.791 27.912 29.700 0.005 0.000 1.415 315 E HN 0.518 nan 8.360 nan 0.000 0.412 316 A N 0.723 123.537 122.820 -0.010 0.000 2.466 316 A HA 0.052 4.371 4.320 -0.001 0.000 0.238 316 A C 1.056 178.612 177.584 -0.046 0.000 1.074 316 A CA 0.357 52.380 52.037 -0.023 0.000 0.774 316 A CB 0.326 19.311 19.000 -0.024 0.000 1.015 316 A HN 0.204 nan 8.150 nan 0.000 0.498 317 D N 0.524 120.895 120.400 -0.048 0.000 2.347 317 D HA 0.215 4.854 4.640 -0.001 0.000 0.213 317 D C 0.810 177.043 176.300 -0.112 0.000 0.985 317 D CA 1.617 55.581 54.000 -0.059 0.000 0.879 317 D CB 0.341 41.119 40.800 -0.036 0.000 0.919 317 D HN 0.766 nan 8.370 nan 0.000 0.526 318 G N -0.617 108.095 108.800 -0.146 0.000 2.466 318 G HA2 0.416 4.375 3.960 -0.001 0.000 0.291 318 G HA3 0.416 4.375 3.960 -0.001 0.000 0.291 318 G C -1.817 172.941 174.900 -0.237 0.000 1.460 318 G CA -0.523 44.423 45.100 -0.257 0.000 0.791 318 G HN -0.056 nan 8.290 nan 0.000 0.505 319 V N 0.951 120.658 119.914 -0.344 0.000 2.709 319 V HA 0.765 4.884 4.120 -0.001 0.000 0.308 319 V C -0.168 175.831 176.094 -0.158 0.000 1.062 319 V CA -0.655 61.549 62.300 -0.160 0.000 0.901 319 V CB 1.901 33.712 31.823 -0.019 0.000 1.003 319 V HN 0.926 nan 8.190 nan 0.000 0.425 320 M N 4.237 123.780 119.600 -0.095 0.000 2.321 320 M HA 0.873 5.352 4.480 -0.001 0.000 0.315 320 M C -0.837 175.406 176.300 -0.095 0.000 1.052 320 M CA -0.338 54.876 55.300 -0.143 0.000 0.936 320 M CB 1.682 34.243 32.600 -0.065 0.000 1.639 320 M HN 0.847 nan 8.290 nan 0.000 0.433 321 A N 3.928 126.655 122.820 -0.156 0.000 2.556 321 A HA 0.703 5.022 4.320 -0.001 0.000 0.294 321 A C -1.575 175.987 177.584 -0.036 0.000 1.091 321 A CA -0.764 51.234 52.037 -0.064 0.000 0.704 321 A CB 1.745 20.729 19.000 -0.026 0.000 1.300 321 A HN 0.832 nan 8.150 nan 0.000 0.406 322 E N 0.206 120.344 120.200 -0.103 0.000 2.191 322 E HA 0.567 4.916 4.350 -0.001 0.000 0.278 322 E C -1.227 175.276 176.600 -0.161 0.000 0.972 322 E CA -0.679 55.656 56.400 -0.108 0.000 0.804 322 E CB 2.143 31.776 29.700 -0.111 0.000 1.110 322 E HN 0.344 nan 8.360 nan 0.000 0.394 323 V N 3.096 122.895 119.914 -0.193 0.000 2.638 323 V HA 0.298 4.417 4.120 -0.001 0.000 0.306 323 V C -0.670 175.356 176.094 -0.113 0.000 1.052 323 V CA -0.806 61.335 62.300 -0.265 0.000 0.885 323 V CB 1.843 33.281 31.823 -0.642 0.000 0.999 323 V HN 0.663 nan 8.190 nan 0.000 0.424 324 H N 6.450 125.427 119.070 -0.156 0.000 2.865 324 H HA 0.407 4.962 4.556 -0.001 0.000 0.362 324 H C -2.358 172.916 175.328 -0.090 0.000 1.114 324 H CA -1.689 54.291 56.048 -0.113 0.000 1.208 324 H CB 3.537 33.245 29.762 -0.090 0.000 1.727 324 H HN 0.335 nan 8.280 nan 0.000 0.534 325 P HA -0.047 nan 4.420 nan 0.000 0.222 325 P C 0.059 177.429 177.300 0.117 0.000 1.147 325 P CA 1.066 64.164 63.100 -0.005 0.000 0.790 325 P CB 0.721 32.359 31.700 -0.103 0.000 0.780 326 D N -1.599 119.007 120.400 0.342 0.000 2.586 326 D HA 0.188 4.828 4.640 -0.001 0.000 0.254 326 D C -2.159 174.158 176.300 0.029 0.000 1.248 326 D CA -1.997 52.104 54.000 0.168 0.000 0.843 326 D CB 0.448 41.315 40.800 0.113 0.000 1.332 326 D HN -0.176 nan 8.370 nan 0.000 0.523 327 P HA -0.134 nan 4.420 nan 0.000 0.217 327 P C 1.314 178.454 177.300 -0.267 0.000 1.148 327 P CA 1.417 64.324 63.100 -0.322 0.000 0.828 327 P CB 0.299 31.910 31.700 -0.148 0.000 0.783 328 A N -0.369 122.368 122.820 -0.139 0.000 1.948 328 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 328 A C 2.026 179.541 177.584 -0.115 0.000 1.177 328 A CA 2.422 54.398 52.037 -0.102 0.000 0.636 328 A CB -1.676 17.290 19.000 -0.057 0.000 0.815 328 A HN 0.259 nan 8.150 nan 0.000 0.449 329 V N -3.927 115.909 119.914 -0.129 0.000 3.621 329 V HA 0.617 4.737 4.120 -0.001 0.000 0.285 329 V C 1.043 177.046 176.094 -0.153 0.000 1.346 329 V CA -0.205 62.033 62.300 -0.104 0.000 1.104 329 V CB -1.423 30.375 31.823 -0.043 0.000 0.913 329 V HN 0.617 nan 8.190 nan 0.000 0.432 330 A N 0.762 123.398 122.820 -0.307 0.000 2.520 330 A HA 0.459 4.779 4.320 -0.001 0.000 0.235 330 A C 0.901 178.382 177.584 -0.172 0.000 1.065 330 A CA 0.067 51.905 52.037 -0.332 0.000 0.764 330 A CB 0.085 18.728 19.000 -0.595 0.000 1.002 330 A HN 0.541 nan 8.150 nan 0.000 0.502 331 L N 1.402 122.540 121.223 -0.142 0.000 2.591 331 L HA 0.124 4.464 4.340 -0.001 0.000 0.228 331 L C 0.582 177.464 176.870 0.021 0.000 1.133 331 L CA 0.751 55.508 54.840 -0.139 0.000 0.880 331 L CB -0.828 40.950 42.059 -0.468 0.000 1.033 331 L HN 0.820 nan 8.230 nan 0.000 0.450 332 S N -3.068 112.642 115.700 0.018 0.000 2.542 332 S HA 0.282 4.751 4.470 -0.001 0.000 0.276 332 S C -0.555 174.054 174.600 0.014 0.000 1.148 332 S CA -0.904 57.330 58.200 0.057 0.000 0.886 332 S CB 1.762 65.038 63.200 0.127 0.000 1.109 332 S HN 0.122 nan 8.310 nan 0.000 0.458 333 D N 0.926 121.335 120.400 0.015 0.000 2.708 333 D HA -0.155 4.484 4.640 -0.001 0.000 0.236 333 D C 1.043 177.304 176.300 -0.066 0.000 1.146 333 D CA 1.295 55.288 54.000 -0.012 0.000 0.662 333 D CB -1.426 39.374 40.800 0.001 0.000 1.059 333 D HN 0.599 nan 8.370 nan 0.000 0.428 334 S N -0.546 115.105 115.700 -0.083 0.000 2.359 334 S HA -0.217 4.252 4.470 -0.001 0.000 0.223 334 S C 1.991 176.530 174.600 -0.101 0.000 1.039 334 S CA 1.859 59.982 58.200 -0.128 0.000 1.042 334 S CB 0.031 63.164 63.200 -0.111 0.000 0.915 334 S HN 0.534 nan 8.310 nan 0.000 0.439 335 A N -0.363 122.418 122.820 -0.065 0.000 2.168 335 A HA 0.105 4.424 4.320 -0.001 0.000 0.215 335 A C 1.960 179.515 177.584 -0.048 0.000 1.152 335 A CA 1.108 53.115 52.037 -0.049 0.000 0.716 335 A CB -0.350 18.631 19.000 -0.033 0.000 0.794 335 A HN 0.598 nan 8.150 nan 0.000 0.465 336 Q N -0.200 119.564 119.800 -0.060 0.000 2.391 336 Q HA 0.128 4.467 4.340 -0.001 0.000 0.211 336 Q C 0.371 176.322 176.000 -0.082 0.000 0.908 336 Q CA 0.436 56.198 55.803 -0.068 0.000 0.920 336 Q CB 0.175 28.859 28.738 -0.090 0.000 1.056 336 Q HN 0.715 nan 8.270 nan 0.000 0.523 337 Q N 0.307 120.056 119.800 -0.085 0.000 2.288 337 Q HA 0.295 4.634 4.340 -0.001 0.000 0.254 337 Q C -0.510 175.451 176.000 -0.065 0.000 0.932 337 Q CA -0.004 55.749 55.803 -0.082 0.000 0.902 337 Q CB 1.033 29.735 28.738 -0.060 0.000 1.203 337 Q HN 0.222 nan 8.270 nan 0.000 0.415 338 M N 2.758 122.310 119.600 -0.080 0.000 2.233 338 M HA 0.056 4.535 4.480 -0.001 0.000 0.350 338 M C 0.043 176.328 176.300 -0.026 0.000 1.176 338 M CA -0.423 54.847 55.300 -0.050 0.000 1.150 338 M CB 0.507 33.062 32.600 -0.074 0.000 1.530 338 M HN 0.648 nan 8.290 nan 0.000 0.459 339 D N 2.215 122.622 120.400 0.012 0.000 2.433 339 D HA 0.139 4.778 4.640 -0.001 0.000 0.255 339 D C 0.875 177.208 176.300 0.056 0.000 1.226 339 D CA -0.489 53.529 54.000 0.030 0.000 1.015 339 D CB 0.714 41.532 40.800 0.031 0.000 1.091 339 D HN 0.349 nan 8.370 nan 0.000 0.527 340 I N -0.366 120.238 120.570 0.056 0.000 2.179 340 I HA -0.115 4.055 4.170 -0.001 0.000 0.242 340 I C -0.716 175.453 176.117 0.087 0.000 1.088 340 I CA 0.793 62.148 61.300 0.092 0.000 1.357 340 I CB -2.621 35.408 38.000 0.048 0.000 1.051 340 I HN 0.381 nan 8.210 nan 0.000 0.409 341 P HA -0.132 nan 4.420 nan 0.000 0.217 341 P C 1.583 178.919 177.300 0.060 0.000 1.150 341 P CA 1.336 64.459 63.100 0.037 0.000 0.832 341 P CB -0.006 31.710 31.700 0.026 0.000 0.787 342 E N -1.570 118.678 120.200 0.081 0.000 2.110 342 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 342 E C 1.760 178.471 176.600 0.185 0.000 0.988 342 E CA 0.774 57.240 56.400 0.110 0.000 0.804 342 E CB -0.609 29.143 29.700 0.088 0.000 0.745 342 E HN 0.174 nan 8.360 nan 0.000 0.458 343 F N 2.227 122.159 119.950 -0.030 0.000 2.171 343 F HA -0.170 4.356 4.527 -0.002 0.000 0.300 343 F C 2.158 177.973 175.800 0.024 0.000 1.090 343 F CA 1.707 59.655 58.000 -0.087 0.000 1.293 343 F CB -0.251 38.611 39.000 -0.230 0.000 1.013 343 F HN -0.095 nan 8.300 nan 0.000 0.486 344 E N 0.471 120.616 120.200 -0.092 0.000 2.051 344 E HA -0.257 4.092 4.350 -0.001 0.000 0.192 344 E C 2.270 178.865 176.600 -0.008 0.000 0.991 344 E CA 1.794 58.109 56.400 -0.142 0.000 0.799 344 E CB -0.480 29.171 29.700 -0.083 0.000 0.748 344 E HN 0.610 nan 8.360 nan 0.000 0.449 345 E N -0.972 119.258 120.200 0.052 0.000 2.077 345 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 345 E C 1.896 178.555 176.600 0.098 0.000 0.989 345 E CA 1.061 57.496 56.400 0.058 0.000 0.800 345 E CB -0.316 29.423 29.700 0.064 0.000 0.746 345 E HN 0.408 nan 8.360 nan 0.000 0.452 346 F N 0.596 120.571 119.950 0.042 0.000 2.069 346 F HA -0.221 4.305 4.527 -0.002 0.000 0.298 346 F C 2.155 178.002 175.800 0.079 0.000 1.113 346 F CA 1.920 59.977 58.000 0.095 0.000 1.214 346 F CB -0.400 38.718 39.000 0.196 0.000 0.978 346 F HN 0.205 nan 8.300 nan 0.000 0.474 347 W N 1.486 122.817 121.300 0.052 0.000 2.358 347 W HA -0.243 4.416 4.660 -0.002 0.000 0.303 347 W C 1.928 178.332 176.519 -0.192 0.000 1.208 347 W CA 1.510 58.770 57.345 -0.141 0.000 1.274 347 W CB -0.528 28.709 29.460 -0.371 0.000 1.138 347 W HN 0.070 nan 8.180 nan 0.000 0.515 348 N N 0.911 119.519 118.700 -0.154 0.000 2.149 348 N HA -0.172 4.567 4.740 -0.001 0.000 0.188 348 N C 1.799 177.141 175.510 -0.280 0.000 1.019 348 N CA 2.115 55.031 53.050 -0.223 0.000 0.857 348 N CB -0.961 37.463 38.487 -0.105 0.000 0.997 348 N HN 0.181 nan 8.380 nan 0.000 0.426 349 A N 1.138 123.801 122.820 -0.261 0.000 1.898 349 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 349 A C 2.131 179.499 177.584 -0.360 0.000 1.181 349 A CA 0.772 52.648 52.037 -0.268 0.000 0.620 349 A CB -0.350 18.504 19.000 -0.243 0.000 0.819 349 A HN 0.099 nan 8.150 nan 0.000 0.442 350 I N 0.142 120.399 120.570 -0.522 0.000 2.179 350 I HA -0.230 3.940 4.170 -0.001 0.000 0.242 350 I C 2.497 178.268 176.117 -0.576 0.000 1.088 350 I CA 1.258 62.215 61.300 -0.570 0.000 1.357 350 I CB -1.389 36.141 38.000 -0.784 0.000 1.051 350 I HN 0.300 nan 8.210 nan 0.000 0.409 351 L N 0.649 121.425 121.223 -0.745 0.000 2.042 351 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 351 L C 2.633 179.318 176.870 -0.309 0.000 1.076 351 L CA 1.503 56.010 54.840 -0.554 0.000 0.749 351 L CB -0.696 41.040 42.059 -0.538 0.000 0.893 351 L HN 0.200 nan 8.230 nan 0.000 0.432 352 A N -0.354 122.306 122.820 -0.267 0.000 2.119 352 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 352 A C 2.426 179.924 177.584 -0.142 0.000 1.153 352 A CA 1.317 53.251 52.037 -0.173 0.000 0.692 352 A CB -0.430 18.481 19.000 -0.148 0.000 0.799 352 A HN 0.521 nan 8.150 nan 0.000 0.458 353 S N -0.260 115.342 115.700 -0.163 0.000 2.461 353 S HA -0.099 4.370 4.470 -0.001 0.000 0.228 353 S C 0.852 175.403 174.600 -0.081 0.000 1.005 353 S CA 0.683 58.814 58.200 -0.115 0.000 0.942 353 S CB -0.419 62.709 63.200 -0.120 0.000 0.776 353 S HN 0.564 nan 8.310 nan 0.000 0.514 354 N N 0.446 119.094 118.700 -0.087 0.000 2.753 354 N HA -0.138 4.601 4.740 -0.001 0.000 0.251 354 N C 0.336 175.829 175.510 -0.028 0.000 1.097 354 N CA 1.075 54.093 53.050 -0.053 0.000 0.786 354 N CB -1.841 36.622 38.487 -0.041 0.000 1.137 354 N HN 0.495 nan 8.380 nan 0.000 0.566 355 L N -0.439 120.769 121.223 -0.026 0.000 2.446 355 L HA 0.097 4.436 4.340 -0.001 0.000 0.219 355 L C 0.490 177.387 176.870 0.044 0.000 1.116 355 L CA 0.599 55.445 54.840 0.009 0.000 0.844 355 L CB 0.358 42.427 42.059 0.016 0.000 0.970 355 L HN -0.070 nan 8.230 nan 0.000 0.457 356 V N 1.719 121.661 119.914 0.046 0.000 2.328 356 V HA 0.302 4.421 4.120 -0.001 0.000 0.278 356 V C -1.556 174.572 176.094 0.057 0.000 1.021 356 V CA -1.370 60.987 62.300 0.096 0.000 0.838 356 V CB 0.792 32.715 31.823 0.168 0.000 0.999 356 V HN 0.112 nan 8.190 nan 0.000 0.447 357 P HA 0.000 nan 4.420 nan 0.000 0.216 357 P CA 0.000 63.125 63.100 0.041 0.000 0.800 357 P CB 0.000 31.721 31.700 0.035 0.000 0.726