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 2hv7_1_C DATA FIRST_RESID 22 DATA SEQUENCE NFIIPKKEIH TVPDMGKWKR SQAYADYIGF ILTLNEGVKG KKLTFEYRVS DATA SEQUENCE EAIEKLVALL NTLDRWIDET PPVDQPSRFG NKAYRTWYAK LDEEAENLVA DATA SEQUENCE TVVPTHLAAA VPEVAVYLKE SVGNSTRIDY GTGHEAAFAA FLCCLCKIGV DATA SEQUENCE LRVDDQIAIV FKVFNRYLEV MRKLQKTYRM EPAGSQGVWG LDDFQFLPFI DATA SEQUENCE WGSSQLIDHP YLEPRHFVDE KAVNENHKDY MFLECILFIT EMKTGPFAEH DATA SEQUENCE SNQLWNISAV PSWSKVNQGL IRMYKAECLE KFPVIQHFKF GSLLPIHPVT DATA SEQUENCE S 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.387 175.510 -0.206 0.000 1.280 22 N CA 0.000 52.921 53.050 -0.215 0.000 0.885 22 N CB 0.000 38.356 38.487 -0.219 0.000 1.341 23 F N 2.897 122.877 119.950 0.051 0.000 2.471 23 F HA 0.460 4.977 4.527 -0.017 0.000 0.353 23 F C 0.879 176.713 175.800 0.057 0.000 1.113 23 F CA -0.628 57.407 58.000 0.058 0.000 1.262 23 F CB 0.530 39.560 39.000 0.050 0.000 1.146 23 F HN 0.165 nan 8.300 nan 0.000 0.578 24 I N 0.992 121.718 120.570 0.261 0.000 2.828 24 I HA 0.504 4.664 4.170 -0.017 0.000 0.302 24 I C -0.763 175.441 176.117 0.145 0.000 1.101 24 I CA -1.182 60.218 61.300 0.167 0.000 1.031 24 I CB 1.885 39.962 38.000 0.129 0.000 1.231 24 I HN 0.193 nan 8.210 nan 0.000 0.427 25 I N 4.933 125.558 120.570 0.092 0.000 2.741 25 I HA 0.128 4.288 4.170 -0.017 0.000 0.288 25 I C -1.959 174.179 176.117 0.036 0.000 1.192 25 I CA -1.030 60.297 61.300 0.045 0.000 1.426 25 I CB -0.321 37.690 38.000 0.019 0.000 1.367 25 I HN 0.471 nan 8.210 nan 0.000 0.563 26 P HA 0.230 nan 4.420 nan 0.000 0.276 26 P C -0.882 176.354 177.300 -0.106 0.000 1.235 26 P CA -0.369 62.696 63.100 -0.059 0.000 0.772 26 P CB 0.771 32.325 31.700 -0.244 0.000 0.871 27 K N 1.450 121.854 120.400 0.006 0.000 2.395 27 K HA 0.518 4.828 4.320 -0.017 0.000 0.245 27 K C -0.433 176.219 176.600 0.087 0.000 1.017 27 K CA -1.375 54.927 56.287 0.026 0.000 0.852 27 K CB 1.643 34.188 32.500 0.075 0.000 1.311 27 K HN 0.095 nan 8.250 nan 0.000 0.452 28 K N 0.830 121.273 120.400 0.071 0.000 2.451 28 K HA -0.050 4.260 4.320 -0.017 0.000 0.280 28 K C -0.372 176.279 176.600 0.084 0.000 1.020 28 K CA 0.489 56.822 56.287 0.077 0.000 1.008 28 K CB 0.432 32.975 32.500 0.071 0.000 0.917 28 K HN 0.685 nan 8.250 nan 0.000 0.478 29 E N 4.271 124.508 120.200 0.061 0.000 2.702 29 E HA 0.100 4.440 4.350 -0.017 0.000 0.225 29 E C -0.334 176.046 176.600 -0.366 0.000 0.942 29 E CA -0.044 56.271 56.400 -0.143 0.000 1.210 29 E CB 0.521 30.177 29.700 -0.073 0.000 1.143 29 E HN 0.567 nan 8.360 nan 0.000 0.544 30 I N 2.826 123.208 120.570 -0.313 0.000 2.307 30 I HA 0.186 4.346 4.170 -0.017 0.000 0.287 30 I C 0.937 176.942 176.117 -0.186 0.000 1.054 30 I CA -0.230 60.957 61.300 -0.188 0.000 1.218 30 I CB 0.293 38.251 38.000 -0.070 0.000 1.398 30 I HN -0.004 nan 8.210 nan 0.000 0.475 31 H N 3.071 122.246 119.070 0.175 0.000 2.594 31 H HA 0.181 4.727 4.556 -0.016 0.000 0.274 31 H C 0.890 176.291 175.328 0.122 0.000 0.982 31 H CA 0.502 56.654 56.048 0.173 0.000 1.228 31 H CB 0.887 30.700 29.762 0.084 0.000 1.447 31 H HN 0.525 nan 8.280 nan 0.000 0.485 32 T N -1.446 113.185 114.554 0.128 0.000 2.858 32 T HA 0.340 4.680 4.350 -0.017 0.000 0.285 32 T C 1.621 176.240 174.700 -0.135 0.000 1.052 32 T CA -0.141 61.910 62.100 -0.082 0.000 1.009 32 T CB 1.574 70.423 68.868 -0.032 0.000 1.241 32 T HN -0.123 nan 8.240 nan 0.000 0.542 33 V N -0.638 119.157 119.914 -0.197 0.000 2.282 33 V HA -0.047 4.064 4.120 -0.017 0.000 0.249 33 V C -0.423 175.646 176.094 -0.040 0.000 1.057 33 V CA 1.463 63.686 62.300 -0.128 0.000 1.032 33 V CB -2.587 29.166 31.823 -0.116 0.000 0.645 33 V HN 0.761 nan 8.190 nan 0.000 0.447 34 P HA -0.130 nan 4.420 nan 0.000 0.221 34 P C 0.901 178.204 177.300 0.004 0.000 1.145 34 P CA 1.612 64.704 63.100 -0.013 0.000 0.795 34 P CB -0.122 31.571 31.700 -0.011 0.000 0.775 35 D N -1.018 119.394 120.400 0.020 0.000 2.224 35 D HA -0.061 4.570 4.640 -0.017 0.000 0.205 35 D C 1.989 178.338 176.300 0.082 0.000 0.965 35 D CA 0.856 54.873 54.000 0.029 0.000 0.852 35 D CB -0.347 40.464 40.800 0.019 0.000 0.947 35 D HN 0.059 nan 8.370 nan 0.000 0.494 36 M N 0.488 120.157 119.600 0.115 0.000 2.108 36 M HA -0.058 4.412 4.480 -0.017 0.000 0.261 36 M C 2.351 178.720 176.300 0.116 0.000 1.066 36 M CA 1.155 56.575 55.300 0.201 0.000 1.107 36 M CB -1.518 31.180 32.600 0.162 0.000 1.356 36 M HN 0.021 nan 8.290 nan 0.000 0.406 37 G N 0.150 108.963 108.800 0.022 0.000 2.421 37 G HA2 -0.233 3.717 3.960 -0.017 0.000 0.216 37 G HA3 -0.233 3.717 3.960 -0.017 0.000 0.216 37 G C 1.809 176.673 174.900 -0.060 0.000 1.171 37 G CA 0.816 45.889 45.100 -0.046 0.000 0.775 37 G HN 0.410 nan 8.290 nan 0.000 0.543 38 K N -0.588 119.800 120.400 -0.020 0.000 2.074 38 K HA -0.160 4.150 4.320 -0.017 0.000 0.209 38 K C 2.126 178.710 176.600 -0.027 0.000 1.048 38 K CA 1.444 57.710 56.287 -0.035 0.000 0.926 38 K CB -0.356 32.116 32.500 -0.045 0.000 0.713 38 K HN 0.615 nan 8.250 nan 0.000 0.444 39 W N 1.850 123.035 121.300 -0.192 0.000 2.363 39 W HA -0.224 4.426 4.660 -0.017 0.000 0.296 39 W C 1.211 177.589 176.519 -0.234 0.000 1.212 39 W CA 0.946 58.183 57.345 -0.180 0.000 1.260 39 W CB 0.060 29.465 29.460 -0.092 0.000 1.131 39 W HN -0.083 nan 8.180 nan 0.000 0.530 40 K N 0.955 120.975 120.400 -0.632 0.000 2.097 40 K HA -0.108 4.202 4.320 -0.017 0.000 0.205 40 K C 2.081 178.270 176.600 -0.685 0.000 1.050 40 K CA 1.418 57.066 56.287 -1.066 0.000 0.938 40 K CB -0.652 31.424 32.500 -0.706 0.000 0.718 40 K HN 0.193 nan 8.250 nan 0.000 0.442 41 R N 0.833 121.134 120.500 -0.330 0.000 2.299 41 R HA 0.059 4.390 4.340 -0.017 0.000 0.197 41 R C 0.495 176.745 176.300 -0.085 0.000 0.971 41 R CA 0.191 56.192 56.100 -0.165 0.000 1.030 41 R CB 0.014 30.255 30.300 -0.098 0.000 0.932 41 R HN 0.138 nan 8.270 nan 0.000 0.477 42 S N -0.081 115.565 115.700 -0.089 0.000 2.585 42 S HA -0.040 4.420 4.470 -0.017 0.000 0.273 42 S C 1.083 175.702 174.600 0.032 0.000 1.339 42 S CA -0.709 57.482 58.200 -0.015 0.000 1.028 42 S CB 1.788 65.011 63.200 0.039 0.000 0.906 42 S HN 0.137 nan 8.310 nan 0.000 0.528 43 Q N 2.892 122.681 119.800 -0.018 0.000 2.045 43 Q HA -0.136 4.194 4.340 -0.017 0.000 0.206 43 Q C 2.216 178.272 176.000 0.093 0.000 0.991 43 Q CA 2.578 58.390 55.803 0.015 0.000 0.851 43 Q CB -1.206 27.473 28.738 -0.099 0.000 0.911 43 Q HN 1.007 nan 8.270 nan 0.000 0.418 44 A N -0.567 122.345 122.820 0.154 0.000 1.958 44 A HA -0.254 4.056 4.320 -0.017 0.000 0.221 44 A C 2.051 179.831 177.584 0.327 0.000 1.178 44 A CA 1.818 54.057 52.037 0.337 0.000 0.642 44 A CB -1.197 18.184 19.000 0.636 0.000 0.816 44 A HN 0.713 nan 8.150 nan 0.000 0.453 45 Y N 0.069 120.393 120.300 0.039 0.000 2.153 45 Y HA 0.039 4.579 4.550 -0.016 0.000 0.289 45 Y C 2.708 178.557 175.900 -0.084 0.000 1.127 45 Y CA 1.333 59.259 58.100 -0.289 0.000 1.131 45 Y CB -0.573 37.446 38.460 -0.735 0.000 0.995 45 Y HN 0.300 nan 8.280 nan 0.000 0.505 46 A N 0.222 123.086 122.820 0.074 0.000 1.877 46 A HA -0.204 4.106 4.320 -0.017 0.000 0.216 46 A C 1.917 179.500 177.584 -0.001 0.000 1.186 46 A CA 2.050 54.105 52.037 0.030 0.000 0.620 46 A CB -1.010 18.042 19.000 0.085 0.000 0.822 46 A HN 0.539 nan 8.150 nan 0.000 0.443 47 D N -1.638 118.797 120.400 0.059 0.000 2.106 47 D HA -0.203 4.427 4.640 -0.017 0.000 0.191 47 D C 1.708 178.065 176.300 0.094 0.000 0.997 47 D CA 1.888 55.938 54.000 0.082 0.000 0.834 47 D CB -0.470 40.396 40.800 0.109 0.000 0.956 47 D HN 0.617 nan 8.370 nan 0.000 0.448 48 Y N 0.363 120.658 120.300 -0.009 0.000 2.163 48 Y HA -0.124 4.416 4.550 -0.016 0.000 0.288 48 Y C 2.174 178.091 175.900 0.029 0.000 1.136 48 Y CA 0.879 59.002 58.100 0.038 0.000 1.147 48 Y CB -0.328 38.183 38.460 0.085 0.000 0.987 48 Y HN -0.098 nan 8.280 nan 0.000 0.509 49 I N 0.524 120.948 120.570 -0.244 0.000 2.179 49 I HA -0.127 4.033 4.170 -0.017 0.000 0.242 49 I C 2.549 178.578 176.117 -0.147 0.000 1.088 49 I CA 1.886 63.019 61.300 -0.278 0.000 1.357 49 I CB -1.217 36.525 38.000 -0.430 0.000 1.051 49 I HN 0.318 nan 8.210 nan 0.000 0.409 50 G N -0.170 108.579 108.800 -0.084 0.000 2.476 50 G HA2 -0.377 3.573 3.960 -0.017 0.000 0.218 50 G HA3 -0.377 3.573 3.960 -0.017 0.000 0.218 50 G C 1.775 176.666 174.900 -0.015 0.000 1.164 50 G CA 1.131 46.214 45.100 -0.028 0.000 0.768 50 G HN 0.451 nan 8.290 nan 0.000 0.560 51 F N 1.485 121.342 119.950 -0.154 0.000 2.069 51 F HA -0.133 4.384 4.527 -0.016 0.000 0.298 51 F C 2.509 178.225 175.800 -0.141 0.000 1.113 51 F CA 1.412 59.319 58.000 -0.155 0.000 1.214 51 F CB -0.138 38.761 39.000 -0.168 0.000 0.978 51 F HN 0.032 nan 8.300 nan 0.000 0.474 52 I N 0.472 120.965 120.570 -0.129 0.000 2.208 52 I HA -0.303 3.857 4.170 -0.017 0.000 0.245 52 I C 2.504 178.637 176.117 0.027 0.000 1.097 52 I CA 1.489 62.764 61.300 -0.041 0.000 1.363 52 I CB -1.471 36.447 38.000 -0.136 0.000 1.051 52 I HN 0.314 nan 8.210 nan 0.000 0.413 53 L N -0.098 121.100 121.223 -0.041 0.000 2.131 53 L HA -0.141 4.189 4.340 -0.017 0.000 0.206 53 L C 2.557 179.392 176.870 -0.059 0.000 1.087 53 L CA 1.196 56.027 54.840 -0.015 0.000 0.767 53 L CB -0.750 41.297 42.059 -0.019 0.000 0.917 53 L HN 0.233 nan 8.230 nan 0.000 0.441 54 T N 0.448 114.927 114.554 -0.125 0.000 2.701 54 T HA -0.149 4.191 4.350 -0.017 0.000 0.263 54 T C 1.982 176.516 174.700 -0.276 0.000 1.040 54 T CA 1.137 63.132 62.100 -0.175 0.000 1.147 54 T CB -0.367 68.395 68.868 -0.177 0.000 0.865 54 T HN 0.164 nan 8.240 nan 0.000 0.426 55 L N 1.202 122.170 121.223 -0.425 0.000 2.043 55 L HA -0.184 4.146 4.340 -0.017 0.000 0.212 55 L C 2.649 179.165 176.870 -0.590 0.000 1.075 55 L CA 1.460 55.905 54.840 -0.658 0.000 0.752 55 L CB -0.798 40.641 42.059 -1.033 0.000 0.891 55 L HN 0.281 nan 8.230 nan 0.000 0.432 56 N N 0.117 118.675 118.700 -0.236 0.000 2.104 56 N HA -0.246 4.484 4.740 -0.017 0.000 0.190 56 N C 1.768 177.237 175.510 -0.068 0.000 1.024 56 N CA 1.437 54.493 53.050 0.010 0.000 0.853 56 N CB 0.058 38.687 38.487 0.238 0.000 1.008 56 N HN 0.266 nan 8.380 nan 0.000 0.424 57 E N -0.611 119.528 120.200 -0.101 0.000 2.047 57 E HA 0.003 4.344 4.350 -0.017 0.000 0.191 57 E C 1.815 178.330 176.600 -0.142 0.000 0.987 57 E CA 1.583 57.929 56.400 -0.091 0.000 0.799 57 E CB -0.899 28.754 29.700 -0.078 0.000 0.752 57 E HN 0.381 nan 8.360 nan 0.000 0.449 58 G N -0.152 108.519 108.800 -0.214 0.000 2.679 58 G HA2 -0.110 3.840 3.960 -0.017 0.000 0.212 58 G HA3 -0.110 3.840 3.960 -0.017 0.000 0.212 58 G C 1.276 175.976 174.900 -0.332 0.000 1.137 58 G CA 0.946 45.894 45.100 -0.253 0.000 0.787 58 G HN 0.322 nan 8.290 nan 0.000 0.534 59 V N -2.663 117.043 119.914 -0.347 0.000 3.660 59 V HA 0.364 4.474 4.120 -0.017 0.000 0.276 59 V C 0.990 177.031 176.094 -0.088 0.000 1.317 59 V CA -0.481 61.614 62.300 -0.341 0.000 1.097 59 V CB -0.407 31.123 31.823 -0.488 0.000 0.863 59 V HN 0.139 nan 8.190 nan 0.000 0.438 60 K N 1.967 122.313 120.400 -0.090 0.000 2.511 60 K HA 0.270 4.580 4.320 -0.017 0.000 0.280 60 K C 1.270 177.862 176.600 -0.013 0.000 1.008 60 K CA 1.106 57.379 56.287 -0.023 0.000 1.050 60 K CB -0.042 32.441 32.500 -0.028 0.000 0.889 60 K HN 0.792 nan 8.250 nan 0.000 0.484 61 G N 3.566 112.385 108.800 0.032 0.000 2.321 61 G HA2 -0.314 3.636 3.960 -0.017 0.000 0.287 61 G HA3 -0.314 3.636 3.960 -0.017 0.000 0.287 61 G C -0.595 174.345 174.900 0.066 0.000 1.018 61 G CA 0.710 45.841 45.100 0.051 0.000 0.855 61 G HN 0.592 nan 8.290 nan 0.000 0.507 62 K N -0.168 120.297 120.400 0.108 0.000 2.426 62 K HA 0.370 4.680 4.320 -0.017 0.000 0.254 62 K C 0.447 177.132 176.600 0.141 0.000 0.936 62 K CA -0.913 55.423 56.287 0.082 0.000 0.801 62 K CB 1.946 34.402 32.500 -0.074 0.000 1.139 62 K HN 0.174 nan 8.250 nan 0.000 0.424 63 K N 1.497 121.903 120.400 0.010 0.000 2.286 63 K HA 0.056 4.366 4.320 -0.017 0.000 0.256 63 K C 1.099 177.337 176.600 -0.603 0.000 0.999 63 K CA 0.000 56.080 56.287 -0.346 0.000 0.908 63 K CB 0.431 32.758 32.500 -0.289 0.000 0.981 63 K HN 0.458 nan 8.250 nan 0.000 0.500 64 L N 1.324 122.071 121.223 -0.794 0.000 2.549 64 L HA -0.110 4.220 4.340 -0.017 0.000 0.229 64 L C 1.562 178.257 176.870 -0.292 0.000 1.158 64 L CA 1.031 55.412 54.840 -0.765 0.000 0.842 64 L CB -0.442 41.316 42.059 -0.501 0.000 0.952 64 L HN 0.796 nan 8.230 nan 0.000 0.452 65 T N -4.285 110.145 114.554 -0.206 0.000 3.186 65 T HA 0.086 4.426 4.350 -0.017 0.000 0.257 65 T C 0.191 174.890 174.700 -0.003 0.000 1.029 65 T CA -0.472 61.567 62.100 -0.102 0.000 0.916 65 T CB -0.366 68.427 68.868 -0.125 0.000 1.041 65 T HN -0.008 nan 8.240 nan 0.000 0.562 66 F N 3.263 123.201 119.950 -0.019 0.000 2.471 66 F HA 0.271 4.794 4.527 -0.007 0.000 0.353 66 F C 0.490 176.292 175.800 0.004 0.000 1.113 66 F CA -1.120 56.927 58.000 0.078 0.000 1.262 66 F CB 0.602 39.757 39.000 0.257 0.000 1.146 66 F HN 0.144 nan 8.300 nan 0.000 0.578 67 E N 7.029 126.671 120.200 -0.930 0.000 1.774 67 E HA -0.021 4.319 4.350 -0.017 0.000 0.265 67 E C -1.328 174.812 176.600 -0.767 0.000 1.207 67 E CA -0.053 55.885 56.400 -0.770 0.000 1.054 67 E CB -0.541 28.822 29.700 -0.561 0.000 1.074 67 E HN 0.492 nan 8.360 nan 0.000 0.433 68 Y N -0.370 119.738 120.300 -0.321 0.000 2.387 68 Y HA 0.441 4.982 4.550 -0.014 0.000 0.330 68 Y C 0.387 176.253 175.900 -0.056 0.000 1.133 68 Y CA -1.738 56.303 58.100 -0.097 0.000 1.152 68 Y CB 0.689 39.234 38.460 0.142 0.000 1.215 68 Y HN 0.006 nan 8.280 nan 0.000 0.466 69 R N 1.952 122.559 120.500 0.179 0.000 2.585 69 R HA 0.283 4.613 4.340 -0.017 0.000 0.275 69 R C -1.160 175.247 176.300 0.178 0.000 1.018 69 R CA -0.262 55.903 56.100 0.109 0.000 1.072 69 R CB 0.659 31.001 30.300 0.071 0.000 0.953 69 R HN 0.658 nan 8.270 nan 0.000 0.419 70 V N 2.018 121.998 119.914 0.110 0.000 2.409 70 V HA 0.127 4.237 4.120 -0.017 0.000 0.290 70 V C 0.466 176.600 176.094 0.066 0.000 1.017 70 V CA -0.641 61.733 62.300 0.122 0.000 0.841 70 V CB 1.561 33.455 31.823 0.118 0.000 1.003 70 V HN 0.802 nan 8.190 nan 0.000 0.426 71 S N 2.610 118.344 115.700 0.057 0.000 2.617 71 S HA 0.247 4.707 4.470 -0.017 0.000 0.269 71 S C 1.031 175.651 174.600 0.034 0.000 1.292 71 S CA -0.250 57.972 58.200 0.036 0.000 1.010 71 S CB 1.422 64.636 63.200 0.024 0.000 0.944 71 S HN 0.867 nan 8.310 nan 0.000 0.536 72 E N 1.729 121.945 120.200 0.026 0.000 2.409 72 E HA -0.016 4.324 4.350 -0.017 0.000 0.198 72 E C 1.707 178.321 176.600 0.023 0.000 1.024 72 E CA 0.869 57.284 56.400 0.024 0.000 0.861 72 E CB -0.206 29.506 29.700 0.020 0.000 0.788 72 E HN 0.714 nan 8.360 nan 0.000 0.521 73 A N 0.438 123.269 122.820 0.019 0.000 1.930 73 A HA -0.076 4.234 4.320 -0.017 0.000 0.215 73 A C 1.920 179.518 177.584 0.023 0.000 1.176 73 A CA 0.538 52.581 52.037 0.011 0.000 0.632 73 A CB -0.079 18.918 19.000 -0.005 0.000 0.819 73 A HN 0.199 nan 8.150 nan 0.000 0.445 74 I N -0.045 120.546 120.570 0.034 0.000 2.193 74 I HA -0.151 4.009 4.170 -0.017 0.000 0.240 74 I C 2.303 178.462 176.117 0.070 0.000 1.084 74 I CA 1.464 62.798 61.300 0.056 0.000 1.365 74 I CB -1.576 36.464 38.000 0.067 0.000 1.064 74 I HN 0.392 nan 8.210 nan 0.000 0.410 75 E N 0.731 120.967 120.200 0.061 0.000 2.114 75 E HA -0.246 4.094 4.350 -0.017 0.000 0.199 75 E C 2.069 178.699 176.600 0.049 0.000 1.008 75 E CA 1.357 57.789 56.400 0.054 0.000 0.810 75 E CB 0.031 29.755 29.700 0.039 0.000 0.739 75 E HN 0.172 nan 8.360 nan 0.000 0.456 76 K N 0.083 120.509 120.400 0.043 0.000 2.283 76 K HA -0.061 4.249 4.320 -0.017 0.000 0.202 76 K C 1.966 178.603 176.600 0.061 0.000 1.048 76 K CA 0.648 56.959 56.287 0.040 0.000 0.948 76 K CB -0.031 32.487 32.500 0.029 0.000 0.742 76 K HN 0.213 nan 8.250 nan 0.000 0.458 77 L N -0.071 121.203 121.223 0.085 0.000 2.095 77 L HA -0.102 4.228 4.340 -0.017 0.000 0.204 77 L C 2.198 179.150 176.870 0.137 0.000 1.080 77 L CA 0.439 55.363 54.840 0.140 0.000 0.759 77 L CB -0.358 41.801 42.059 0.167 0.000 0.914 77 L HN -0.184 nan 8.230 nan 0.000 0.439 78 V N 0.139 120.118 119.914 0.108 0.000 2.407 78 V HA -0.283 3.827 4.120 -0.017 0.000 0.248 78 V C 2.754 178.877 176.094 0.048 0.000 1.055 78 V CA 1.754 64.107 62.300 0.089 0.000 1.049 78 V CB -1.117 30.754 31.823 0.080 0.000 0.662 78 V HN 0.467 nan 8.190 nan 0.000 0.455 79 A N 0.160 122.999 122.820 0.032 0.000 1.902 79 A HA -0.184 4.126 4.320 -0.017 0.000 0.217 79 A C 2.256 179.821 177.584 -0.033 0.000 1.181 79 A CA 2.067 54.102 52.037 -0.004 0.000 0.623 79 A CB -0.529 18.468 19.000 -0.006 0.000 0.818 79 A HN 0.550 nan 8.150 nan 0.000 0.443 80 L N -0.417 120.805 121.223 -0.001 0.000 2.017 80 L HA -0.156 4.174 4.340 -0.017 0.000 0.208 80 L C 2.304 179.142 176.870 -0.053 0.000 1.073 80 L CA 1.749 56.573 54.840 -0.027 0.000 0.745 80 L CB -0.292 41.804 42.059 0.062 0.000 0.894 80 L HN 0.399 nan 8.230 nan 0.000 0.432 81 L N 0.158 121.401 121.223 0.033 0.000 2.083 81 L HA -0.193 4.137 4.340 -0.017 0.000 0.209 81 L C 2.276 179.127 176.870 -0.031 0.000 1.083 81 L CA 1.083 55.944 54.840 0.034 0.000 0.752 81 L CB -0.916 41.194 42.059 0.086 0.000 0.899 81 L HN 0.374 nan 8.230 nan 0.000 0.433 82 N N -0.593 118.081 118.700 -0.044 0.000 2.289 82 N HA -0.140 4.590 4.740 -0.017 0.000 0.184 82 N C 1.810 177.235 175.510 -0.143 0.000 1.016 82 N CA 1.514 54.523 53.050 -0.067 0.000 0.872 82 N CB -0.491 37.969 38.487 -0.046 0.000 0.973 82 N HN 0.253 nan 8.380 nan 0.000 0.433 83 T N 1.071 115.475 114.554 -0.250 0.000 2.812 83 T HA 0.010 4.350 4.350 -0.017 0.000 0.264 83 T C 1.737 176.000 174.700 -0.729 0.000 1.042 83 T CA 0.433 62.213 62.100 -0.533 0.000 1.140 83 T CB -0.068 68.408 68.868 -0.653 0.000 0.870 83 T HN 0.006 nan 8.240 nan 0.000 0.445 84 L N 1.528 122.500 121.223 -0.420 0.000 2.046 84 L HA -0.051 4.279 4.340 -0.017 0.000 0.208 84 L C 2.254 179.298 176.870 0.290 0.000 1.077 84 L CA 1.584 56.443 54.840 0.031 0.000 0.747 84 L CB -1.241 40.977 42.059 0.265 0.000 0.896 84 L HN 0.230 nan 8.230 nan 0.000 0.432 85 D N -0.388 120.062 120.400 0.083 0.000 2.108 85 D HA -0.250 4.380 4.640 -0.017 0.000 0.190 85 D C 2.455 178.813 176.300 0.097 0.000 0.995 85 D CA 1.427 55.462 54.000 0.059 0.000 0.834 85 D CB -0.043 40.747 40.800 -0.016 0.000 0.967 85 D HN 0.103 nan 8.370 nan 0.000 0.446 86 R N -0.729 119.790 120.500 0.033 0.000 2.119 86 R HA -0.188 4.142 4.340 -0.017 0.000 0.246 86 R C 2.236 178.680 176.300 0.239 0.000 1.146 86 R CA 1.705 57.847 56.100 0.070 0.000 0.962 86 R CB -0.454 29.842 30.300 -0.008 0.000 0.863 86 R HN 0.349 nan 8.270 nan 0.000 0.442 87 W N 0.834 122.236 121.300 0.171 0.000 2.338 87 W HA -0.133 4.518 4.660 -0.015 0.000 0.304 87 W C 2.034 178.777 176.519 0.372 0.000 1.212 87 W CA 0.676 58.160 57.345 0.232 0.000 1.264 87 W CB -0.835 28.734 29.460 0.182 0.000 1.142 87 W HN 0.156 nan 8.180 nan 0.000 0.512 88 I N 0.110 121.044 120.570 0.606 0.000 2.127 88 I HA -0.324 3.836 4.170 -0.017 0.000 0.241 88 I C 2.097 178.319 176.117 0.176 0.000 1.075 88 I CA 1.769 63.245 61.300 0.293 0.000 1.334 88 I CB -0.909 37.074 38.000 -0.027 0.000 1.040 88 I HN -0.183 nan 8.210 nan 0.000 0.405 89 D N 0.843 121.318 120.400 0.125 0.000 2.203 89 D HA -0.205 4.425 4.640 -0.017 0.000 0.199 89 D C 2.034 178.401 176.300 0.112 0.000 0.997 89 D CA 1.337 55.384 54.000 0.079 0.000 0.863 89 D CB -0.217 40.621 40.800 0.062 0.000 0.928 89 D HN 0.493 nan 8.370 nan 0.000 0.458 90 E N -0.799 119.510 120.200 0.182 0.000 2.385 90 E HA 0.013 4.353 4.350 -0.017 0.000 0.194 90 E C 0.007 176.698 176.600 0.150 0.000 1.013 90 E CA 0.455 56.951 56.400 0.160 0.000 0.866 90 E CB 0.433 30.251 29.700 0.197 0.000 0.832 90 E HN 0.072 nan 8.360 nan 0.000 0.500 91 T N 3.446 118.125 114.554 0.209 0.000 3.332 91 T HA 0.216 4.556 4.350 -0.017 0.000 0.385 91 T C -2.508 172.326 174.700 0.223 0.000 1.695 91 T CA -1.412 60.822 62.100 0.223 0.000 1.397 91 T CB 0.988 70.049 68.868 0.322 0.000 1.100 91 T HN 0.001 nan 8.240 nan 0.000 0.669 92 P HA 0.289 nan 4.420 nan 0.000 0.272 92 P C -2.714 174.666 177.300 0.134 0.000 1.223 92 P CA -1.610 61.539 63.100 0.082 0.000 0.784 92 P CB -0.219 31.508 31.700 0.045 0.000 0.923 93 P HA -0.050 nan 4.420 nan 0.000 0.264 93 P C -0.091 177.271 177.300 0.103 0.000 1.183 93 P CA 0.192 63.378 63.100 0.144 0.000 0.763 93 P CB 0.012 31.737 31.700 0.042 0.000 0.807 94 V N -0.170 119.813 119.914 0.114 0.000 2.834 94 V HA 0.325 4.435 4.120 -0.017 0.000 0.301 94 V C 0.169 176.295 176.094 0.055 0.000 1.066 94 V CA -0.682 61.662 62.300 0.073 0.000 1.052 94 V CB 0.565 32.429 31.823 0.069 0.000 1.021 94 V HN 0.264 nan 8.190 nan 0.000 0.480 95 D N 3.214 123.637 120.400 0.038 0.000 2.348 95 D HA 0.451 5.082 4.640 -0.017 0.000 0.253 95 D C 0.086 176.404 176.300 0.030 0.000 1.161 95 D CA 0.439 54.455 54.000 0.027 0.000 0.876 95 D CB 0.979 41.789 40.800 0.018 0.000 1.160 95 D HN 0.911 nan 8.370 nan 0.000 0.459 96 Q N 1.171 120.988 119.800 0.027 0.000 2.435 96 Q HA 0.486 4.816 4.340 -0.017 0.000 0.282 96 Q C -2.390 173.621 176.000 0.019 0.000 1.020 96 Q CA -1.294 54.526 55.803 0.030 0.000 0.820 96 Q CB 1.229 29.994 28.738 0.045 0.000 1.436 96 Q HN -0.041 nan 8.270 nan 0.000 0.395 97 P HA -0.076 nan 4.420 nan 0.000 0.216 97 P C 0.387 177.684 177.300 -0.004 0.000 1.153 97 P CA 0.868 63.973 63.100 0.007 0.000 0.848 97 P CB 0.092 31.802 31.700 0.016 0.000 0.787 98 S N 0.156 115.868 115.700 0.019 0.000 2.564 98 S HA 0.063 4.523 4.470 -0.017 0.000 0.278 98 S C 1.365 175.921 174.600 -0.074 0.000 1.333 98 S CA -0.574 57.632 58.200 0.009 0.000 1.048 98 S CB 0.576 63.855 63.200 0.130 0.000 0.900 98 S HN 0.192 nan 8.310 nan 0.000 0.505 99 R N 2.838 123.184 120.500 -0.256 0.000 2.307 99 R HA 0.118 4.448 4.340 -0.017 0.000 0.199 99 R C -0.080 176.007 176.300 -0.355 0.000 1.000 99 R CA 0.432 56.328 56.100 -0.340 0.000 1.023 99 R CB -0.287 29.739 30.300 -0.458 0.000 0.908 99 R HN 0.478 nan 8.270 nan 0.000 0.473 100 F N 1.278 121.238 119.950 0.016 0.000 2.139 100 F HA 0.391 4.907 4.527 -0.017 0.000 0.273 100 F C 1.663 177.478 175.800 0.025 0.000 1.058 100 F CA -0.470 57.541 58.000 0.020 0.000 1.149 100 F CB -0.516 38.494 39.000 0.017 0.000 1.739 100 F HN -0.037 nan 8.300 nan 0.000 0.536 101 G N 0.846 109.799 108.800 0.255 0.000 2.340 101 G HA2 -0.018 3.932 3.960 -0.017 0.000 0.245 101 G HA3 -0.018 3.932 3.960 -0.017 0.000 0.245 101 G C -0.208 174.769 174.900 0.127 0.000 1.294 101 G CA -0.491 44.689 45.100 0.133 0.000 0.896 101 G HN 0.591 nan 8.290 nan 0.000 0.522 102 N N 1.967 120.754 118.700 0.145 0.000 2.468 102 N HA -0.012 4.718 4.740 -0.017 0.000 0.265 102 N C 1.129 176.719 175.510 0.133 0.000 1.199 102 N CA -0.071 53.076 53.050 0.162 0.000 0.928 102 N CB 0.548 39.183 38.487 0.246 0.000 1.059 102 N HN 0.454 nan 8.380 nan 0.000 0.467 103 K N 2.691 123.151 120.400 0.101 0.000 2.585 103 K HA -0.078 4.232 4.320 -0.017 0.000 0.194 103 K C 1.450 178.077 176.600 0.045 0.000 1.037 103 K CA 0.653 56.982 56.287 0.069 0.000 0.964 103 K CB 0.100 32.634 32.500 0.057 0.000 0.787 103 K HN 0.561 nan 8.250 nan 0.000 0.488 104 A N 0.202 123.058 122.820 0.059 0.000 2.119 104 A HA -0.130 4.180 4.320 -0.017 0.000 0.216 104 A C 1.815 179.271 177.584 -0.215 0.000 1.152 104 A CA 0.483 52.535 52.037 0.026 0.000 0.708 104 A CB -0.439 18.688 19.000 0.212 0.000 0.805 104 A HN 0.439 nan 8.150 nan 0.000 0.460 105 Y N 1.503 121.442 120.300 -0.603 0.000 2.165 105 Y HA -0.288 4.252 4.550 -0.017 0.000 0.286 105 Y C 2.393 178.210 175.900 -0.139 0.000 1.155 105 Y CA 2.223 59.882 58.100 -0.734 0.000 1.164 105 Y CB -0.239 37.870 38.460 -0.584 0.000 0.978 105 Y HN 0.328 nan 8.280 nan 0.000 0.513 106 R N -0.851 119.586 120.500 -0.104 0.000 2.117 106 R HA -0.159 4.171 4.340 -0.017 0.000 0.243 106 R C 2.045 178.290 176.300 -0.091 0.000 1.143 106 R CA 1.897 57.949 56.100 -0.081 0.000 0.968 106 R CB -1.153 29.143 30.300 -0.007 0.000 0.863 106 R HN 0.335 nan 8.270 nan 0.000 0.444 107 T N 0.495 115.000 114.554 -0.082 0.000 2.708 107 T HA -0.195 4.145 4.350 -0.017 0.000 0.266 107 T C 1.310 175.937 174.700 -0.122 0.000 1.037 107 T CA 1.392 63.440 62.100 -0.087 0.000 1.146 107 T CB -0.344 68.503 68.868 -0.034 0.000 0.865 107 T HN 0.485 nan 8.240 nan 0.000 0.435 108 W N 0.866 122.001 121.300 -0.275 0.000 2.354 108 W HA -0.198 4.452 4.660 -0.017 0.000 0.315 108 W C 2.177 178.505 176.519 -0.318 0.000 1.206 108 W CA 1.007 58.200 57.345 -0.253 0.000 1.290 108 W CB -0.655 28.689 29.460 -0.193 0.000 1.152 108 W HN 0.301 nan 8.180 nan 0.000 0.489 109 Y N 1.044 121.087 120.300 -0.429 0.000 2.242 109 Y HA -0.135 4.405 4.550 -0.017 0.000 0.291 109 Y C 2.339 177.953 175.900 -0.478 0.000 1.137 109 Y CA 2.546 60.300 58.100 -0.576 0.000 1.181 109 Y CB -0.978 37.120 38.460 -0.604 0.000 0.989 109 Y HN 0.004 nan 8.280 nan 0.000 0.527 110 A N 0.216 122.830 122.820 -0.343 0.000 1.948 110 A HA -0.279 4.031 4.320 -0.017 0.000 0.220 110 A C 2.154 179.427 177.584 -0.518 0.000 1.177 110 A CA 2.161 53.982 52.037 -0.361 0.000 0.636 110 A CB -0.688 18.184 19.000 -0.214 0.000 0.815 110 A HN 0.455 nan 8.150 nan 0.000 0.449 111 K N -0.460 119.545 120.400 -0.659 0.000 2.062 111 K HA 0.034 4.344 4.320 -0.017 0.000 0.205 111 K C 1.839 177.899 176.600 -0.901 0.000 1.051 111 K CA 1.280 57.045 56.287 -0.871 0.000 0.941 111 K CB -0.428 31.317 32.500 -1.258 0.000 0.719 111 K HN 0.428 nan 8.250 nan 0.000 0.440 112 L N 0.486 121.175 121.223 -0.891 0.000 2.093 112 L HA -0.163 4.167 4.340 -0.017 0.000 0.208 112 L C 1.615 178.172 176.870 -0.522 0.000 1.085 112 L CA 1.912 56.434 54.840 -0.530 0.000 0.755 112 L CB -0.333 41.311 42.059 -0.692 0.000 0.904 112 L HN 0.246 nan 8.230 nan 0.000 0.435 113 D N -0.727 119.228 120.400 -0.741 0.000 2.178 113 D HA -0.203 4.427 4.640 -0.017 0.000 0.201 113 D C 2.034 178.131 176.300 -0.338 0.000 0.980 113 D CA 1.115 54.766 54.000 -0.582 0.000 0.842 113 D CB 0.215 40.653 40.800 -0.604 0.000 0.948 113 D HN 0.396 nan 8.370 nan 0.000 0.472 114 E N -0.189 119.811 120.200 -0.333 0.000 2.102 114 E HA -0.043 4.297 4.350 -0.017 0.000 0.190 114 E C 1.594 178.102 176.600 -0.153 0.000 0.971 114 E CA 0.610 56.873 56.400 -0.228 0.000 0.821 114 E CB 0.069 29.618 29.700 -0.250 0.000 0.777 114 E HN 0.382 nan 8.360 nan 0.000 0.460 115 E N 0.742 120.865 120.200 -0.127 0.000 2.479 115 E HA 0.125 4.465 4.350 -0.017 0.000 0.193 115 E C 1.723 178.334 176.600 0.019 0.000 1.049 115 E CA 0.290 56.700 56.400 0.016 0.000 0.870 115 E CB 0.112 29.954 29.700 0.236 0.000 0.944 115 E HN 0.117 nan 8.360 nan 0.000 0.492 116 A N 2.471 125.260 122.820 -0.052 0.000 1.873 116 A HA -0.321 3.989 4.320 -0.017 0.000 0.219 116 A C 2.055 179.616 177.584 -0.038 0.000 1.269 116 A CA 2.064 54.059 52.037 -0.069 0.000 0.671 116 A CB -0.688 18.239 19.000 -0.121 0.000 0.842 116 A HN 0.255 nan 8.150 nan 0.000 0.460 117 E N -0.577 119.599 120.200 -0.039 0.000 2.118 117 E HA -0.217 4.123 4.350 -0.017 0.000 0.195 117 E C 1.820 178.415 176.600 -0.008 0.000 0.992 117 E CA 1.283 57.669 56.400 -0.022 0.000 0.804 117 E CB -0.360 29.322 29.700 -0.030 0.000 0.741 117 E HN 0.614 nan 8.360 nan 0.000 0.458 118 N N 0.737 119.434 118.700 -0.005 0.000 2.188 118 N HA -0.086 4.644 4.740 -0.017 0.000 0.184 118 N C 1.928 177.445 175.510 0.012 0.000 1.018 118 N CA 0.750 53.804 53.050 0.006 0.000 0.858 118 N CB -0.191 38.304 38.487 0.014 0.000 0.989 118 N HN 0.171 nan 8.380 nan 0.000 0.426 119 L N -0.121 121.110 121.223 0.014 0.000 2.217 119 L HA 0.000 4.330 4.340 -0.017 0.000 0.211 119 L C 1.954 178.845 176.870 0.035 0.000 1.107 119 L CA 0.381 55.224 54.840 0.006 0.000 0.783 119 L CB -0.156 41.890 42.059 -0.022 0.000 0.919 119 L HN -0.043 nan 8.230 nan 0.000 0.442 120 V N 0.002 119.944 119.914 0.047 0.000 2.407 120 V HA -0.102 4.008 4.120 -0.017 0.000 0.245 120 V C 2.581 178.701 176.094 0.044 0.000 1.041 120 V CA 1.471 63.828 62.300 0.095 0.000 1.040 120 V CB -0.636 31.254 31.823 0.113 0.000 0.671 120 V HN 0.430 nan 8.190 nan 0.000 0.455 121 A N 0.754 123.583 122.820 0.014 0.000 2.248 121 A HA -0.131 4.179 4.320 -0.017 0.000 0.210 121 A C 2.243 179.826 177.584 -0.001 0.000 1.174 121 A CA 1.741 53.775 52.037 -0.005 0.000 0.750 121 A CB -0.748 18.246 19.000 -0.010 0.000 0.780 121 A HN 0.653 nan 8.150 nan 0.000 0.478 122 T N -4.362 110.198 114.554 0.010 0.000 3.081 122 T HA 0.124 4.464 4.350 -0.017 0.000 0.255 122 T C 1.383 176.090 174.700 0.012 0.000 1.113 122 T CA 1.070 63.175 62.100 0.009 0.000 1.082 122 T CB 0.090 68.963 68.868 0.008 0.000 0.939 122 T HN 0.067 nan 8.240 nan 0.000 0.506 123 V N 0.673 120.596 119.914 0.017 0.000 2.690 123 V HA 0.233 4.343 4.120 -0.017 0.000 0.240 123 V C 1.241 177.323 176.094 -0.019 0.000 1.078 123 V CA -0.055 62.251 62.300 0.010 0.000 1.102 123 V CB 0.042 31.883 31.823 0.029 0.000 0.800 123 V HN 0.305 nan 8.190 nan 0.000 0.479 124 V N 4.242 124.136 119.914 -0.033 0.000 2.529 124 V HA 0.139 4.249 4.120 -0.017 0.000 0.292 124 V C -1.821 174.224 176.094 -0.082 0.000 1.028 124 V CA -1.099 61.156 62.300 -0.076 0.000 1.074 124 V CB 0.341 32.109 31.823 -0.091 0.000 0.958 124 V HN 0.390 nan 8.190 nan 0.000 0.481 125 P HA 0.132 nan 4.420 nan 0.000 0.271 125 P C 0.945 178.144 177.300 -0.168 0.000 1.218 125 P CA -0.120 62.905 63.100 -0.125 0.000 0.780 125 P CB 0.657 32.255 31.700 -0.171 0.000 0.901 126 T N 0.978 115.512 114.554 -0.032 0.000 2.653 126 T HA -0.229 4.111 4.350 -0.017 0.000 0.268 126 T C 1.667 176.367 174.700 0.001 0.000 1.035 126 T CA 2.077 64.181 62.100 0.006 0.000 1.154 126 T CB -1.055 67.851 68.868 0.063 0.000 0.862 126 T HN 0.651 nan 8.240 nan 0.000 0.441 127 H N 0.871 119.953 119.070 0.021 0.000 2.457 127 H HA 0.097 4.643 4.556 -0.017 0.000 0.294 127 H C 1.914 177.270 175.328 0.046 0.000 1.064 127 H CA 0.888 56.955 56.048 0.032 0.000 1.330 127 H CB -0.660 29.120 29.762 0.030 0.000 1.395 127 H HN 0.348 nan 8.280 nan 0.000 0.541 128 L N 0.704 121.652 121.223 -0.457 0.000 2.592 128 L HA 0.253 4.583 4.340 -0.017 0.000 0.227 128 L C 2.528 179.313 176.870 -0.142 0.000 1.127 128 L CA 0.336 55.028 54.840 -0.246 0.000 0.884 128 L CB -0.026 41.830 42.059 -0.340 0.000 1.065 128 L HN 0.270 nan 8.230 nan 0.000 0.457 129 A N 0.341 123.090 122.820 -0.119 0.000 2.225 129 A HA -0.035 4.275 4.320 -0.017 0.000 0.215 129 A C 2.329 179.860 177.584 -0.088 0.000 1.164 129 A CA 1.181 53.158 52.037 -0.099 0.000 0.710 129 A CB -0.354 18.610 19.000 -0.059 0.000 0.780 129 A HN 0.373 nan 8.150 nan 0.000 0.473 130 A N -0.743 122.057 122.820 -0.033 0.000 2.216 130 A HA 0.307 4.617 4.320 -0.017 0.000 0.214 130 A C 2.075 179.509 177.584 -0.249 0.000 1.160 130 A CA 1.389 53.442 52.037 0.027 0.000 0.725 130 A CB -0.427 18.719 19.000 0.243 0.000 0.784 130 A HN 0.924 nan 8.150 nan 0.000 0.472 131 A N -0.975 121.476 122.820 -0.615 0.000 2.095 131 A HA 0.295 4.606 4.320 -0.017 0.000 0.212 131 A C 1.949 179.229 177.584 -0.507 0.000 1.162 131 A CA 0.833 52.161 52.037 -1.181 0.000 0.753 131 A CB -0.389 17.948 19.000 -1.105 0.000 0.840 131 A HN 0.242 nan 8.150 nan 0.000 0.468 132 V N 1.225 120.976 119.914 -0.272 0.000 2.250 132 V HA -0.224 3.886 4.120 -0.017 0.000 0.250 132 V C -0.139 175.908 176.094 -0.080 0.000 1.060 132 V CA 2.863 65.088 62.300 -0.125 0.000 1.030 132 V CB -1.558 30.220 31.823 -0.075 0.000 0.643 132 V HN 0.394 nan 8.190 nan 0.000 0.445 133 P HA -0.179 nan 4.420 nan 0.000 0.215 133 P C 1.677 178.963 177.300 -0.023 0.000 1.153 133 P CA 1.643 64.720 63.100 -0.039 0.000 0.853 133 P CB -0.003 31.685 31.700 -0.020 0.000 0.788 134 E N -0.326 119.857 120.200 -0.028 0.000 2.152 134 E HA -0.105 4.235 4.350 -0.017 0.000 0.192 134 E C 1.700 178.373 176.600 0.123 0.000 0.983 134 E CA 0.805 57.231 56.400 0.044 0.000 0.818 134 E CB -0.202 29.561 29.700 0.105 0.000 0.758 134 E HN -0.040 nan 8.360 nan 0.000 0.467 135 V N 1.085 121.039 119.914 0.068 0.000 2.379 135 V HA -0.167 3.943 4.120 -0.017 0.000 0.245 135 V C 2.432 178.697 176.094 0.284 0.000 1.044 135 V CA 1.561 63.979 62.300 0.197 0.000 1.036 135 V CB -0.502 31.357 31.823 0.059 0.000 0.664 135 V HN 0.406 nan 8.190 nan 0.000 0.453 136 A N -0.168 122.722 122.820 0.117 0.000 2.019 136 A HA -0.143 4.167 4.320 -0.017 0.000 0.219 136 A C 2.371 179.936 177.584 -0.031 0.000 1.164 136 A CA 1.814 53.872 52.037 0.034 0.000 0.644 136 A CB -0.571 18.422 19.000 -0.013 0.000 0.805 136 A HN 0.344 nan 8.150 nan 0.000 0.449 137 V N -1.337 118.548 119.914 -0.049 0.000 2.343 137 V HA -0.305 3.805 4.120 -0.017 0.000 0.247 137 V C 2.332 178.303 176.094 -0.205 0.000 1.051 137 V CA 2.069 64.267 62.300 -0.171 0.000 1.036 137 V CB -1.085 30.572 31.823 -0.277 0.000 0.654 137 V HN 0.698 nan 8.190 nan 0.000 0.451 138 Y N -0.557 119.697 120.300 -0.077 0.000 2.181 138 Y HA -0.202 4.339 4.550 -0.016 0.000 0.288 138 Y C 2.220 178.040 175.900 -0.133 0.000 1.146 138 Y CA 1.667 59.714 58.100 -0.087 0.000 1.164 138 Y CB -0.570 37.887 38.460 -0.004 0.000 0.982 138 Y HN 0.204 nan 8.280 nan 0.000 0.515 139 L N 0.687 121.773 121.223 -0.228 0.000 2.046 139 L HA -0.198 4.132 4.340 -0.017 0.000 0.208 139 L C 2.044 178.850 176.870 -0.107 0.000 1.077 139 L CA 1.841 56.405 54.840 -0.461 0.000 0.747 139 L CB -0.480 41.078 42.059 -0.836 0.000 0.896 139 L HN 0.028 nan 8.230 nan 0.000 0.432 140 K N -0.472 119.877 120.400 -0.086 0.000 2.152 140 K HA -0.130 4.180 4.320 -0.017 0.000 0.206 140 K C 1.397 178.086 176.600 0.148 0.000 1.048 140 K CA 1.243 57.525 56.287 -0.007 0.000 0.933 140 K CB -0.079 32.384 32.500 -0.062 0.000 0.721 140 K HN 0.402 nan 8.250 nan 0.000 0.447 141 E N 0.105 120.362 120.200 0.095 0.000 2.465 141 E HA -0.008 4.332 4.350 -0.017 0.000 0.191 141 E C 0.713 177.486 176.600 0.288 0.000 1.053 141 E CA 0.314 56.800 56.400 0.144 0.000 0.869 141 E CB 0.613 30.300 29.700 -0.022 0.000 0.977 141 E HN 0.223 nan 8.360 nan 0.000 0.483 142 S N -0.755 115.141 115.700 0.327 0.000 2.663 142 S HA 0.125 4.585 4.470 -0.017 0.000 0.243 142 S C 1.093 176.023 174.600 0.550 0.000 1.009 142 S CA -0.122 58.351 58.200 0.456 0.000 0.988 142 S CB -0.067 63.442 63.200 0.516 0.000 0.896 142 S HN 0.073 nan 8.310 nan 0.000 0.502 143 V N -3.256 116.928 119.914 0.450 0.000 3.382 143 V HA 0.769 4.879 4.120 -0.017 0.000 0.296 143 V C 0.715 177.039 176.094 0.382 0.000 1.529 143 V CA 0.075 62.681 62.300 0.511 0.000 1.048 143 V CB -0.209 32.020 31.823 0.676 0.000 0.878 143 V HN 0.914 nan 8.190 nan 0.000 0.442 144 G N 0.986 109.678 108.800 -0.181 0.000 2.384 144 G HA2 -0.036 3.914 3.960 -0.017 0.000 0.668 144 G HA3 -0.036 3.914 3.960 -0.017 0.000 0.668 144 G C -1.280 173.350 174.900 -0.450 0.000 1.280 144 G CA -0.149 44.519 45.100 -0.719 0.000 0.992 144 G HN 0.615 nan 8.290 nan 0.000 0.512 145 N N 0.005 118.538 118.700 -0.278 0.000 2.446 145 N HA 0.421 5.151 4.740 -0.017 0.000 0.265 145 N C 1.216 176.680 175.510 -0.077 0.000 0.975 145 N CA 0.315 53.279 53.050 -0.144 0.000 0.928 145 N CB 1.875 40.344 38.487 -0.030 0.000 1.160 145 N HN 0.518 nan 8.380 nan 0.000 0.495 146 S N 2.162 117.717 115.700 -0.242 0.000 2.400 146 S HA -0.113 4.347 4.470 -0.017 0.000 0.232 146 S C 1.306 175.898 174.600 -0.013 0.000 1.025 146 S CA 2.011 60.133 58.200 -0.129 0.000 0.993 146 S CB 0.137 63.098 63.200 -0.400 0.000 0.808 146 S HN 0.769 nan 8.310 nan 0.000 0.478 147 T N 0.489 115.010 114.554 -0.056 0.000 2.852 147 T HA 0.101 4.441 4.350 -0.017 0.000 0.256 147 T C 1.919 176.605 174.700 -0.023 0.000 1.038 147 T CA 0.452 62.533 62.100 -0.031 0.000 1.141 147 T CB -0.150 68.694 68.868 -0.040 0.000 0.869 147 T HN 0.230 nan 8.240 nan 0.000 0.439 148 R N 0.709 121.188 120.500 -0.034 0.000 2.246 148 R HA 0.235 4.565 4.340 -0.017 0.000 0.199 148 R C 0.223 176.502 176.300 -0.036 0.000 0.984 148 R CA 0.111 56.188 56.100 -0.038 0.000 1.015 148 R CB -0.176 30.102 30.300 -0.037 0.000 0.930 148 R HN 0.428 nan 8.270 nan 0.000 0.475 149 I N 2.617 123.156 120.570 -0.051 0.000 6.521 149 I HA -0.332 3.828 4.170 -0.017 0.000 0.126 149 I C -0.820 175.207 176.117 -0.150 0.000 1.822 149 I CA 0.708 61.921 61.300 -0.145 0.000 2.063 149 I CB -1.526 36.436 38.000 -0.063 0.000 3.493 149 I HN 0.321 nan 8.210 nan 0.000 0.177 150 D N 0.813 121.159 120.400 -0.090 0.000 2.525 150 D HA 0.725 5.355 4.640 -0.017 0.000 0.249 150 D C -0.561 175.799 176.300 0.100 0.000 1.072 150 D CA -0.739 53.293 54.000 0.054 0.000 1.067 150 D CB 1.333 42.197 40.800 0.106 0.000 1.282 150 D HN 0.195 nan 8.370 nan 0.000 0.587 151 Y N -1.082 119.325 120.300 0.178 0.000 2.376 151 Y HA 0.522 5.062 4.550 -0.017 0.000 0.321 151 Y C -0.816 175.407 175.900 0.538 0.000 1.189 151 Y CA -0.482 57.772 58.100 0.257 0.000 1.069 151 Y CB 1.464 39.927 38.460 0.005 0.000 1.292 151 Y HN 0.754 nan 8.280 nan 0.000 0.430 152 G N 1.024 109.915 108.800 0.151 0.000 3.222 152 G HA2 0.357 4.307 3.960 -0.017 0.000 0.263 152 G HA3 0.357 4.307 3.960 -0.017 0.000 0.263 152 G C 0.370 175.253 174.900 -0.028 0.000 1.312 152 G CA -0.233 44.956 45.100 0.149 0.000 0.934 152 G HN 0.733 nan 8.290 nan 0.000 0.577 153 T N -2.245 112.404 114.554 0.158 0.000 2.951 153 T HA 0.053 4.393 4.350 -0.017 0.000 0.268 153 T C 2.337 177.117 174.700 0.133 0.000 1.073 153 T CA 1.731 63.981 62.100 0.250 0.000 1.134 153 T CB -0.355 68.718 68.868 0.341 0.000 0.884 153 T HN 0.735 nan 8.240 nan 0.000 0.479 154 G N 1.114 109.891 108.800 -0.039 0.000 2.418 154 G HA2 -0.217 3.733 3.960 -0.017 0.000 0.217 154 G HA3 -0.217 3.733 3.960 -0.017 0.000 0.217 154 G C 1.250 176.058 174.900 -0.153 0.000 1.158 154 G CA 0.899 45.920 45.100 -0.132 0.000 0.771 154 G HN 0.670 nan 8.290 nan 0.000 0.545 155 H N -0.181 118.829 119.070 -0.101 0.000 2.353 155 H HA -0.016 4.530 4.556 -0.017 0.000 0.300 155 H C 2.400 177.818 175.328 0.149 0.000 1.090 155 H CA 1.446 57.443 56.048 -0.085 0.000 1.327 155 H CB 0.052 29.578 29.762 -0.393 0.000 1.383 155 H HN 0.453 nan 8.280 nan 0.000 0.508 156 E N 1.181 121.559 120.200 0.296 0.000 2.051 156 E HA -0.222 4.118 4.350 -0.017 0.000 0.192 156 E C 2.422 179.356 176.600 0.557 0.000 0.991 156 E CA 0.897 57.644 56.400 0.580 0.000 0.799 156 E CB -0.126 29.967 29.700 0.654 0.000 0.748 156 E HN 0.456 nan 8.360 nan 0.000 0.449 157 A N 1.776 124.860 122.820 0.439 0.000 1.869 157 A HA -0.212 4.098 4.320 -0.017 0.000 0.218 157 A C 2.521 180.336 177.584 0.385 0.000 1.203 157 A CA 2.622 54.925 52.037 0.443 0.000 0.638 157 A CB -1.201 17.957 19.000 0.265 0.000 0.831 157 A HN 0.459 nan 8.150 nan 0.000 0.450 158 A N -2.027 120.932 122.820 0.232 0.000 2.084 158 A HA -0.049 4.261 4.320 -0.017 0.000 0.221 158 A C 1.948 179.706 177.584 0.289 0.000 1.161 158 A CA 1.700 53.815 52.037 0.131 0.000 0.653 158 A CB -0.656 18.373 19.000 0.048 0.000 0.802 158 A HN 0.713 nan 8.150 nan 0.000 0.457 159 F N 0.526 120.617 119.950 0.235 0.000 2.094 159 F HA 0.128 4.644 4.527 -0.017 0.000 0.291 159 F C 2.539 178.538 175.800 0.332 0.000 1.109 159 F CA 1.018 59.142 58.000 0.207 0.000 1.221 159 F CB -0.648 38.241 39.000 -0.185 0.000 1.014 159 F HN 0.231 nan 8.300 nan 0.000 0.473 160 A N 0.639 123.770 122.820 0.519 0.000 1.971 160 A HA -0.267 4.044 4.320 -0.017 0.000 0.222 160 A C 2.329 180.039 177.584 0.210 0.000 1.182 160 A CA 2.341 54.694 52.037 0.526 0.000 0.649 160 A CB -1.679 17.780 19.000 0.764 0.000 0.818 160 A HN 0.559 nan 8.150 nan 0.000 0.458 161 A N -1.817 121.138 122.820 0.224 0.000 2.014 161 A HA 0.123 4.433 4.320 -0.017 0.000 0.218 161 A C 1.937 179.247 177.584 -0.457 0.000 1.163 161 A CA 1.313 53.301 52.037 -0.082 0.000 0.652 161 A CB -0.581 18.351 19.000 -0.112 0.000 0.808 161 A HN 0.777 nan 8.150 nan 0.000 0.449 162 F N 0.768 120.470 119.950 -0.413 0.000 2.186 162 F HA -0.053 4.464 4.527 -0.016 0.000 0.299 162 F C 1.634 177.180 175.800 -0.424 0.000 1.090 162 F CA 1.470 59.236 58.000 -0.390 0.000 1.307 162 F CB -0.202 38.656 39.000 -0.238 0.000 1.019 162 F HN 0.132 nan 8.300 nan 0.000 0.489 163 L N -0.884 119.927 121.223 -0.686 0.000 2.179 163 L HA -0.111 4.219 4.340 -0.017 0.000 0.208 163 L C 2.791 179.253 176.870 -0.679 0.000 1.096 163 L CA 0.765 55.237 54.840 -0.613 0.000 0.779 163 L CB -1.147 40.791 42.059 -0.203 0.000 0.922 163 L HN 0.390 nan 8.230 nan 0.000 0.443 164 C N 0.177 118.783 119.300 -1.155 0.000 2.413 164 C HA -0.227 4.224 4.460 -0.017 0.000 0.276 164 C C 3.112 177.719 174.990 -0.639 0.000 1.236 164 C CA 0.986 59.143 59.018 -1.436 0.000 1.735 164 C CB -0.851 26.188 27.740 -1.168 0.000 2.031 164 C HN 0.691 nan 8.230 nan 0.000 0.474 165 C N 0.711 119.685 119.300 -0.543 0.000 2.403 165 C HA -0.110 4.340 4.460 -0.017 0.000 0.277 165 C C 2.540 177.357 174.990 -0.288 0.000 1.248 165 C CA 1.383 60.181 59.018 -0.366 0.000 1.762 165 C CB -1.617 25.890 27.740 -0.388 0.000 2.014 165 C HN 0.689 nan 8.230 nan 0.000 0.486 166 L N -1.213 119.785 121.223 -0.376 0.000 2.313 166 L HA -0.075 4.255 4.340 -0.017 0.000 0.214 166 L C 2.497 179.268 176.870 -0.165 0.000 1.119 166 L CA 0.692 55.360 54.840 -0.286 0.000 0.809 166 L CB -0.480 41.345 42.059 -0.389 0.000 0.933 166 L HN 0.431 nan 8.230 nan 0.000 0.449 167 C N -0.133 119.082 119.300 -0.142 0.000 2.485 167 C HA -0.041 4.409 4.460 -0.017 0.000 0.277 167 C C 2.794 177.772 174.990 -0.020 0.000 1.376 167 C CA 0.323 59.321 59.018 -0.032 0.000 1.759 167 C CB -0.329 27.470 27.740 0.098 0.000 1.970 167 C HN 0.387 nan 8.230 nan 0.000 0.509 168 K N 1.289 121.660 120.400 -0.048 0.000 1.985 168 K HA -0.120 4.190 4.320 -0.017 0.000 0.210 168 K C 1.689 178.303 176.600 0.023 0.000 1.047 168 K CA 1.929 58.214 56.287 -0.003 0.000 0.932 168 K CB -0.457 32.042 32.500 -0.002 0.000 0.716 168 K HN 0.674 nan 8.250 nan 0.000 0.439 169 I N -1.949 118.631 120.570 0.018 0.000 2.756 169 I HA 0.065 4.225 4.170 -0.017 0.000 0.262 169 I C 0.811 176.941 176.117 0.021 0.000 1.225 169 I CA 0.913 62.239 61.300 0.045 0.000 1.472 169 I CB -0.636 37.388 38.000 0.040 0.000 1.094 169 I HN 0.288 nan 8.210 nan 0.000 0.454 170 G N 1.434 110.232 108.800 -0.004 0.000 2.248 170 G HA2 -0.191 3.760 3.960 -0.017 0.000 0.263 170 G HA3 -0.191 3.760 3.960 -0.017 0.000 0.263 170 G C 0.413 175.309 174.900 -0.007 0.000 1.082 170 G CA 0.229 45.329 45.100 0.001 0.000 0.863 170 G HN 0.280 nan 8.290 nan 0.000 0.495 171 V N -0.222 119.670 119.914 -0.038 0.000 2.446 171 V HA 0.162 4.272 4.120 -0.017 0.000 0.244 171 V C 1.725 177.798 176.094 -0.034 0.000 1.039 171 V CA 1.719 63.994 62.300 -0.042 0.000 1.045 171 V CB -0.144 31.633 31.823 -0.078 0.000 0.681 171 V HN 0.487 nan 8.190 nan 0.000 0.459 172 L N 1.863 123.058 121.223 -0.047 0.000 2.276 172 L HA 0.487 4.817 4.340 -0.017 0.000 0.286 172 L C 0.113 176.971 176.870 -0.019 0.000 1.061 172 L CA -0.232 54.587 54.840 -0.034 0.000 0.807 172 L CB 0.624 42.658 42.059 -0.042 0.000 1.177 172 L HN 0.162 nan 8.230 nan 0.000 0.429 173 R N 1.740 122.229 120.500 -0.018 0.000 2.902 173 R HA 0.307 4.638 4.340 -0.017 0.000 0.258 173 R C 0.935 177.218 176.300 -0.030 0.000 1.071 173 R CA -0.894 55.197 56.100 -0.014 0.000 1.024 173 R CB 1.488 31.785 30.300 -0.004 0.000 1.184 173 R HN 0.383 nan 8.270 nan 0.000 0.492 174 V N 1.324 121.222 119.914 -0.028 0.000 2.277 174 V HA -0.327 3.783 4.120 -0.017 0.000 0.253 174 V C 0.963 177.027 176.094 -0.051 0.000 1.067 174 V CA 2.606 64.879 62.300 -0.044 0.000 1.047 174 V CB -0.408 31.395 31.823 -0.032 0.000 0.649 174 V HN 0.684 nan 8.190 nan 0.000 0.447 175 D N -0.193 120.190 120.400 -0.027 0.000 2.265 175 D HA -0.128 4.502 4.640 -0.017 0.000 0.208 175 D C 1.432 177.718 176.300 -0.023 0.000 0.977 175 D CA 1.553 55.545 54.000 -0.013 0.000 0.871 175 D CB -0.193 40.610 40.800 0.005 0.000 0.925 175 D HN 0.586 nan 8.370 nan 0.000 0.485 176 D N -0.405 119.965 120.400 -0.050 0.000 2.440 176 D HA -0.003 4.627 4.640 -0.017 0.000 0.216 176 D C 1.674 177.885 176.300 -0.149 0.000 1.150 176 D CA 0.044 54.004 54.000 -0.066 0.000 0.832 176 D CB 0.333 41.113 40.800 -0.034 0.000 0.992 176 D HN 0.452 nan 8.370 nan 0.000 0.502 177 Q N 0.295 119.977 119.800 -0.198 0.000 2.172 177 Q HA -0.044 4.286 4.340 -0.017 0.000 0.200 177 Q C 1.924 177.650 176.000 -0.457 0.000 0.964 177 Q CA 0.876 56.489 55.803 -0.316 0.000 0.855 177 Q CB -0.218 28.326 28.738 -0.324 0.000 0.918 177 Q HN 0.228 nan 8.270 nan 0.000 0.444 178 I N 1.787 122.098 120.570 -0.432 0.000 2.353 178 I HA -0.151 4.009 4.170 -0.017 0.000 0.248 178 I C 2.582 178.204 176.117 -0.824 0.000 1.119 178 I CA 0.992 61.909 61.300 -0.639 0.000 1.417 178 I CB -0.407 37.356 38.000 -0.396 0.000 1.078 178 I HN 0.265 nan 8.210 nan 0.000 0.421 179 A N 1.129 123.563 122.820 -0.643 0.000 1.972 179 A HA -0.119 4.191 4.320 -0.017 0.000 0.219 179 A C 2.328 179.733 177.584 -0.299 0.000 1.169 179 A CA 1.326 53.015 52.037 -0.579 0.000 0.635 179 A CB -0.840 18.065 19.000 -0.157 0.000 0.810 179 A HN 0.406 nan 8.150 nan 0.000 0.446 180 I N -0.512 119.893 120.570 -0.276 0.000 2.264 180 I HA -0.230 3.930 4.170 -0.017 0.000 0.248 180 I C 2.167 178.212 176.117 -0.120 0.000 1.111 180 I CA 1.225 62.431 61.300 -0.156 0.000 1.382 180 I CB -0.223 37.652 38.000 -0.208 0.000 1.060 180 I HN 0.190 nan 8.210 nan 0.000 0.418 181 V N -0.262 119.434 119.914 -0.363 0.000 2.341 181 V HA -0.106 4.004 4.120 -0.017 0.000 0.240 181 V C 2.036 178.165 176.094 0.059 0.000 1.035 181 V CA 1.220 63.321 62.300 -0.333 0.000 1.033 181 V CB -0.619 30.688 31.823 -0.860 0.000 0.678 181 V HN 0.167 nan 8.190 nan 0.000 0.464 182 F N 0.637 120.475 119.950 -0.185 0.000 2.502 182 F HA 0.071 4.586 4.527 -0.020 0.000 0.298 182 F C 2.121 177.955 175.800 0.058 0.000 1.111 182 F CA 1.183 59.147 58.000 -0.062 0.000 1.445 182 F CB -0.521 38.412 39.000 -0.113 0.000 1.081 182 F HN 0.177 nan 8.300 nan 0.000 0.558 183 K N -0.801 119.719 120.400 0.200 0.000 2.354 183 K HA 0.143 4.453 4.320 -0.017 0.000 0.210 183 K C 1.893 178.621 176.600 0.214 0.000 1.184 183 K CA 0.440 56.864 56.287 0.230 0.000 0.880 183 K CB -0.057 32.595 32.500 0.252 0.000 1.328 183 K HN -0.122 nan 8.250 nan 0.000 0.466 184 V N 1.021 121.065 119.914 0.217 0.000 2.323 184 V HA -0.135 3.975 4.120 -0.017 0.000 0.244 184 V C 1.941 178.278 176.094 0.405 0.000 1.041 184 V CA 1.625 64.101 62.300 0.293 0.000 1.025 184 V CB -0.406 31.589 31.823 0.287 0.000 0.656 184 V HN 0.248 nan 8.190 nan 0.000 0.451 185 F N 1.093 121.230 119.950 0.311 0.000 2.113 185 F HA -0.150 4.367 4.527 -0.017 0.000 0.297 185 F C 2.423 178.416 175.800 0.321 0.000 1.103 185 F CA 1.997 60.239 58.000 0.404 0.000 1.248 185 F CB -0.466 38.792 39.000 0.430 0.000 0.999 185 F HN 0.143 nan 8.300 nan 0.000 0.475 186 N N 0.001 118.935 118.700 0.389 0.000 2.037 186 N HA -0.315 4.415 4.740 -0.017 0.000 0.196 186 N C 2.148 177.712 175.510 0.089 0.000 1.034 186 N CA 1.547 54.733 53.050 0.227 0.000 0.861 186 N CB -0.171 38.449 38.487 0.223 0.000 1.039 186 N HN 0.091 nan 8.380 nan 0.000 0.427 187 R N 0.273 120.837 120.500 0.105 0.000 2.105 187 R HA -0.173 4.157 4.340 -0.017 0.000 0.239 187 R C 2.172 178.443 176.300 -0.049 0.000 1.135 187 R CA 1.438 57.560 56.100 0.037 0.000 0.967 187 R CB -1.086 29.263 30.300 0.082 0.000 0.861 187 R HN 0.463 nan 8.270 nan 0.000 0.442 188 Y N 0.255 120.433 120.300 -0.204 0.000 2.165 188 Y HA -0.173 4.366 4.550 -0.017 0.000 0.286 188 Y C 1.595 177.221 175.900 -0.457 0.000 1.155 188 Y CA 1.875 59.701 58.100 -0.456 0.000 1.164 188 Y CB -0.209 37.699 38.460 -0.919 0.000 0.978 188 Y HN 0.063 nan 8.280 nan 0.000 0.513 189 L N 0.105 121.060 121.223 -0.447 0.000 2.005 189 L HA -0.204 4.126 4.340 -0.017 0.000 0.207 189 L C 2.416 179.000 176.870 -0.477 0.000 1.072 189 L CA 1.874 56.424 54.840 -0.483 0.000 0.744 189 L CB -0.666 41.258 42.059 -0.225 0.000 0.895 189 L HN 0.227 nan 8.230 nan 0.000 0.433 190 E N -0.315 119.692 120.200 -0.322 0.000 2.130 190 E HA -0.217 4.123 4.350 -0.017 0.000 0.196 190 E C 2.173 178.567 176.600 -0.343 0.000 0.998 190 E CA 1.506 57.729 56.400 -0.295 0.000 0.806 190 E CB -0.152 29.445 29.700 -0.172 0.000 0.738 190 E HN 0.324 nan 8.360 nan 0.000 0.459 191 V N 0.874 120.573 119.914 -0.358 0.000 2.283 191 V HA -0.244 3.866 4.120 -0.017 0.000 0.243 191 V C 2.258 178.059 176.094 -0.489 0.000 1.039 191 V CA 1.284 63.374 62.300 -0.350 0.000 1.016 191 V CB -0.390 31.281 31.823 -0.253 0.000 0.650 191 V HN 0.266 nan 8.190 nan 0.000 0.449 192 M N 0.025 119.213 119.600 -0.686 0.000 2.089 192 M HA -0.227 4.243 4.480 -0.017 0.000 0.257 192 M C 2.273 178.123 176.300 -0.750 0.000 1.071 192 M CA 1.807 56.615 55.300 -0.821 0.000 1.096 192 M CB -1.409 30.541 32.600 -1.082 0.000 1.330 192 M HN 0.286 nan 8.290 nan 0.000 0.403 193 R N -0.466 119.610 120.500 -0.705 0.000 2.091 193 R HA -0.166 4.164 4.340 -0.017 0.000 0.238 193 R C 2.332 178.347 176.300 -0.475 0.000 1.136 193 R CA 1.555 57.222 56.100 -0.722 0.000 0.959 193 R CB -0.368 29.369 30.300 -0.939 0.000 0.856 193 R HN 0.389 nan 8.270 nan 0.000 0.437 194 K N 0.887 121.039 120.400 -0.413 0.000 2.097 194 K HA -0.099 4.211 4.320 -0.017 0.000 0.206 194 K C 2.097 178.472 176.600 -0.376 0.000 1.049 194 K CA 0.944 57.035 56.287 -0.326 0.000 0.933 194 K CB -0.028 32.306 32.500 -0.277 0.000 0.717 194 K HN 0.110 nan 8.250 nan 0.000 0.442 195 L N 0.635 121.598 121.223 -0.434 0.000 2.046 195 L HA -0.259 4.071 4.340 -0.017 0.000 0.208 195 L C 2.483 179.139 176.870 -0.357 0.000 1.077 195 L CA 1.490 56.084 54.840 -0.410 0.000 0.747 195 L CB -0.201 41.570 42.059 -0.480 0.000 0.896 195 L HN 0.324 nan 8.230 nan 0.000 0.432 196 Q N -0.459 119.070 119.800 -0.453 0.000 2.020 196 Q HA -0.198 4.132 4.340 -0.017 0.000 0.198 196 Q C 2.207 178.094 176.000 -0.189 0.000 0.974 196 Q CA 1.430 56.974 55.803 -0.431 0.000 0.829 196 Q CB -0.006 28.324 28.738 -0.680 0.000 0.894 196 Q HN 0.337 nan 8.270 nan 0.000 0.433 197 K N -0.127 120.196 120.400 -0.129 0.000 2.001 197 K HA -0.162 4.148 4.320 -0.017 0.000 0.214 197 K C 2.217 178.721 176.600 -0.161 0.000 1.050 197 K CA 1.979 58.216 56.287 -0.083 0.000 0.934 197 K CB -0.312 32.151 32.500 -0.063 0.000 0.718 197 K HN 0.162 nan 8.250 nan 0.000 0.443 198 T N -0.212 114.169 114.554 -0.288 0.000 2.821 198 T HA -0.100 4.240 4.350 -0.017 0.000 0.267 198 T C 1.203 175.627 174.700 -0.461 0.000 1.046 198 T CA 1.247 63.084 62.100 -0.438 0.000 1.139 198 T CB -0.168 68.310 68.868 -0.650 0.000 0.871 198 T HN 0.182 nan 8.240 nan 0.000 0.454 199 Y N 0.602 120.824 120.300 -0.130 0.000 2.458 199 Y HA 0.397 4.937 4.550 -0.017 0.000 0.256 199 Y C 0.847 176.702 175.900 -0.074 0.000 1.159 199 Y CA -0.880 57.167 58.100 -0.088 0.000 1.261 199 Y CB -0.117 38.291 38.460 -0.087 0.000 1.119 199 Y HN 0.024 nan 8.280 nan 0.000 0.524 200 R N -0.343 120.169 120.500 0.020 0.000 3.422 200 R HA -0.210 4.120 4.340 -0.017 0.000 0.267 200 R C -0.505 175.839 176.300 0.073 0.000 1.074 200 R CA 0.333 56.453 56.100 0.033 0.000 0.718 200 R CB -2.336 27.982 30.300 0.029 0.000 1.157 200 R HN 0.352 nan 8.270 nan 0.000 0.440 201 M N 0.882 120.497 119.600 0.025 0.000 2.252 201 M HA 0.032 4.502 4.480 -0.017 0.000 0.333 201 M C 0.850 177.292 176.300 0.238 0.000 1.111 201 M CA 1.056 56.369 55.300 0.023 0.000 1.140 201 M CB 0.372 32.868 32.600 -0.174 0.000 1.538 201 M HN 0.056 nan 8.290 nan 0.000 0.448 202 E N 2.651 122.986 120.200 0.226 0.000 2.349 202 E HA 0.265 4.605 4.350 -0.017 0.000 0.265 202 E C -2.324 174.503 176.600 0.379 0.000 1.064 202 E CA -1.894 54.665 56.400 0.265 0.000 0.886 202 E CB 0.351 30.149 29.700 0.164 0.000 1.036 202 E HN 0.293 nan 8.360 nan 0.000 0.413 203 P HA -0.011 nan 4.420 nan 0.000 0.268 203 P C -1.104 176.268 177.300 0.121 0.000 1.204 203 P CA 0.122 63.225 63.100 0.006 0.000 0.768 203 P CB 0.632 32.164 31.700 -0.280 0.000 0.842 204 A N 3.591 126.526 122.820 0.192 0.000 2.425 204 A HA 0.563 4.874 4.320 -0.017 0.000 0.249 204 A C 0.972 178.603 177.584 0.078 0.000 1.084 204 A CA 0.813 52.928 52.037 0.130 0.000 0.781 204 A CB -1.026 18.066 19.000 0.154 0.000 1.019 204 A HN 0.831 nan 8.150 nan 0.000 0.490 205 G N 0.829 109.660 108.800 0.050 0.000 2.725 205 G HA2 -0.023 3.927 3.960 -0.017 0.000 0.220 205 G HA3 -0.023 3.927 3.960 -0.017 0.000 0.220 205 G C -0.013 174.906 174.900 0.030 0.000 1.357 205 G CA -0.166 44.959 45.100 0.040 0.000 0.866 205 G HN 1.527 nan 8.290 nan 0.000 0.548 206 S N 1.008 116.726 115.700 0.030 0.000 3.170 206 S HA 0.504 4.964 4.470 -0.017 0.000 0.257 206 S C 0.883 175.520 174.600 0.063 0.000 1.284 206 S CA 0.155 58.368 58.200 0.022 0.000 0.973 206 S CB 0.986 64.177 63.200 -0.015 0.000 1.330 206 S HN 0.574 nan 8.310 nan 0.000 0.493 207 Q N 0.710 120.550 119.800 0.065 0.000 2.181 207 Q HA 0.139 4.469 4.340 -0.017 0.000 0.244 207 Q C 2.196 178.235 176.000 0.065 0.000 0.745 207 Q CA 0.137 55.998 55.803 0.097 0.000 0.934 207 Q CB -0.134 28.663 28.738 0.099 0.000 1.220 207 Q HN 0.688 nan 8.270 nan 0.000 0.478 208 G N 0.971 109.775 108.800 0.007 0.000 2.717 208 G HA2 -0.279 3.671 3.960 -0.017 0.000 0.224 208 G HA3 -0.279 3.671 3.960 -0.017 0.000 0.224 208 G C 1.168 176.084 174.900 0.027 0.000 1.088 208 G CA 1.920 47.005 45.100 -0.025 0.000 0.734 208 G HN 0.219 nan 8.290 nan 0.000 0.616 209 V N -2.708 117.266 119.914 0.101 0.000 3.097 209 V HA 0.222 4.332 4.120 -0.017 0.000 0.223 209 V C 1.694 177.922 176.094 0.223 0.000 1.199 209 V CA 0.233 62.627 62.300 0.158 0.000 1.260 209 V CB -0.564 31.390 31.823 0.219 0.000 1.155 209 V HN 0.345 nan 8.190 nan 0.000 0.509 210 W N 2.175 123.486 121.300 0.019 0.000 3.096 210 W HA 0.459 5.109 4.660 -0.017 0.000 0.241 210 W C 1.005 177.554 176.519 0.050 0.000 1.316 210 W CA 0.556 57.922 57.345 0.034 0.000 1.520 210 W CB -0.599 28.883 29.460 0.036 0.000 1.128 210 W HN 0.319 nan 8.180 nan 0.000 0.707 211 G N -0.867 108.048 108.800 0.192 0.000 2.481 211 G HA2 0.360 4.310 3.960 -0.017 0.000 0.315 211 G HA3 0.360 4.310 3.960 -0.017 0.000 0.315 211 G C 0.137 175.079 174.900 0.071 0.000 1.231 211 G CA -0.726 44.463 45.100 0.148 0.000 0.968 211 G HN 0.010 nan 8.290 nan 0.000 0.482 212 L N 0.232 121.483 121.223 0.048 0.000 1.991 212 L HA -0.024 4.306 4.340 -0.017 0.000 0.221 212 L C 0.663 177.456 176.870 -0.127 0.000 1.079 212 L CA 2.647 57.422 54.840 -0.107 0.000 0.778 212 L CB -0.152 41.750 42.059 -0.262 0.000 0.893 212 L HN 0.657 nan 8.230 nan 0.000 0.437 213 D N -3.960 116.435 120.400 -0.008 0.000 2.596 213 D HA 0.186 4.816 4.640 -0.017 0.000 0.234 213 D C 0.262 176.613 176.300 0.084 0.000 1.181 213 D CA -0.434 53.619 54.000 0.087 0.000 0.856 213 D CB 1.313 42.303 40.800 0.318 0.000 1.498 213 D HN -0.036 nan 8.370 nan 0.000 0.446 214 D N 0.702 121.091 120.400 -0.018 0.000 2.117 214 D HA -0.042 4.589 4.640 -0.017 0.000 0.197 214 D C 0.888 176.962 176.300 -0.377 0.000 0.987 214 D CA 1.440 55.234 54.000 -0.344 0.000 0.829 214 D CB 0.094 40.477 40.800 -0.695 0.000 0.961 214 D HN 0.377 nan 8.370 nan 0.000 0.460 215 F N -0.870 119.271 119.950 0.318 0.000 2.577 215 F HA 0.237 4.754 4.527 -0.017 0.000 0.282 215 F C 0.861 176.964 175.800 0.504 0.000 0.957 215 F CA -0.309 57.958 58.000 0.444 0.000 1.168 215 F CB 0.147 39.376 39.000 0.381 0.000 0.958 215 F HN -0.326 nan 8.300 nan 0.000 0.702 216 Q N -0.388 119.776 119.800 0.607 0.000 2.204 216 Q HA 0.382 4.712 4.340 -0.017 0.000 0.254 216 Q C -0.159 176.185 176.000 0.572 0.000 0.981 216 Q CA -0.276 55.847 55.803 0.533 0.000 0.897 216 Q CB 2.237 31.157 28.738 0.303 0.000 1.273 216 Q HN 0.296 nan 8.270 nan 0.000 0.464 217 F N -0.784 119.402 119.950 0.394 0.000 2.157 217 F HA 0.162 4.679 4.527 -0.017 0.000 0.277 217 F C 1.443 177.298 175.800 0.092 0.000 0.904 217 F CA 0.073 58.297 58.000 0.373 0.000 1.121 217 F CB 0.287 39.532 39.000 0.409 0.000 1.195 217 F HN 0.385 nan 8.300 nan 0.000 0.726 218 L N 2.244 123.573 121.223 0.178 0.000 2.021 218 L HA -0.187 4.143 4.340 -0.017 0.000 0.215 218 L C -0.818 175.805 176.870 -0.411 0.000 1.074 218 L CA 1.768 56.356 54.840 -0.420 0.000 0.760 218 L CB -1.883 39.770 42.059 -0.677 0.000 0.889 218 L HN 0.127 nan 8.230 nan 0.000 0.433 219 P HA -0.201 nan 4.420 nan 0.000 0.220 219 P C 1.370 178.532 177.300 -0.230 0.000 1.144 219 P CA 1.600 64.659 63.100 -0.068 0.000 0.800 219 P CB -0.127 31.513 31.700 -0.099 0.000 0.772 220 F N -0.788 119.048 119.950 -0.190 0.000 2.367 220 F HA 0.028 4.545 4.527 -0.016 0.000 0.298 220 F C 2.463 178.291 175.800 0.047 0.000 1.094 220 F CA 0.740 58.536 58.000 -0.338 0.000 1.409 220 F CB -0.802 37.873 39.000 -0.541 0.000 1.064 220 F HN -0.179 nan 8.300 nan 0.000 0.528 221 I N -1.757 118.874 120.570 0.102 0.000 2.296 221 I HA -0.203 3.957 4.170 -0.017 0.000 0.242 221 I C 1.987 178.212 176.117 0.181 0.000 1.087 221 I CA 0.723 62.075 61.300 0.088 0.000 1.393 221 I CB -0.482 37.416 38.000 -0.170 0.000 1.093 221 I HN 0.119 nan 8.210 nan 0.000 0.421 222 W N 1.503 122.837 121.300 0.057 0.000 2.425 222 W HA 0.019 4.671 4.660 -0.013 0.000 0.277 222 W C 2.469 179.061 176.519 0.121 0.000 1.231 222 W CA 1.095 58.457 57.345 0.029 0.000 1.248 222 W CB -1.549 27.879 29.460 -0.054 0.000 1.117 222 W HN 0.159 nan 8.180 nan 0.000 0.568 223 G N 0.346 109.382 108.800 0.394 0.000 2.394 223 G HA2 -0.231 3.719 3.960 -0.017 0.000 0.215 223 G HA3 -0.231 3.719 3.960 -0.017 0.000 0.215 223 G C 1.705 176.762 174.900 0.262 0.000 1.165 223 G CA 1.630 46.953 45.100 0.371 0.000 0.784 223 G HN 0.272 nan 8.290 nan 0.000 0.535 224 S N 0.577 116.523 115.700 0.411 0.000 2.370 224 S HA -0.146 4.314 4.470 -0.017 0.000 0.226 224 S C 2.385 176.990 174.600 0.009 0.000 1.033 224 S CA 1.834 60.094 58.200 0.099 0.000 1.011 224 S CB -0.625 62.810 63.200 0.391 0.000 0.852 224 S HN 0.270 nan 8.310 nan 0.000 0.457 225 S N 1.321 117.106 115.700 0.141 0.000 2.402 225 S HA -0.121 4.339 4.470 -0.017 0.000 0.229 225 S C 2.101 176.738 174.600 0.062 0.000 1.021 225 S CA 1.134 59.402 58.200 0.114 0.000 0.974 225 S CB -0.568 62.731 63.200 0.165 0.000 0.800 225 S HN 0.682 nan 8.310 nan 0.000 0.484 226 Q N -0.268 119.585 119.800 0.089 0.000 2.181 226 Q HA -0.020 4.310 4.340 -0.017 0.000 0.205 226 Q C 1.411 177.380 176.000 -0.051 0.000 0.980 226 Q CA 1.271 57.153 55.803 0.132 0.000 0.862 226 Q CB -0.101 28.807 28.738 0.283 0.000 0.905 226 Q HN 0.508 nan 8.270 nan 0.000 0.429 227 L N -0.102 120.897 121.223 -0.373 0.000 2.766 227 L HA 0.235 4.565 4.340 -0.017 0.000 0.242 227 L C 0.155 176.801 176.870 -0.374 0.000 1.136 227 L CA -0.415 53.995 54.840 -0.715 0.000 0.933 227 L CB 0.562 41.569 42.059 -1.753 0.000 1.241 227 L HN 0.092 nan 8.230 nan 0.000 0.522 228 I N 1.421 121.930 120.570 -0.101 0.000 2.741 228 I HA -0.123 4.037 4.170 -0.017 0.000 0.288 228 I C 0.438 176.614 176.117 0.097 0.000 1.192 228 I CA 0.517 61.871 61.300 0.090 0.000 1.426 228 I CB 0.245 38.295 38.000 0.084 0.000 1.367 228 I HN 0.285 nan 8.210 nan 0.000 0.563 229 D N 2.475 122.962 120.400 0.146 0.000 3.059 229 D HA -0.259 4.371 4.640 -0.017 0.000 0.220 229 D C 0.310 176.673 176.300 0.105 0.000 1.169 229 D CA 0.937 55.001 54.000 0.107 0.000 0.902 229 D CB -1.680 39.157 40.800 0.060 0.000 1.116 229 D HN 0.707 nan 8.370 nan 0.000 0.417 230 H N 0.516 119.619 119.070 0.055 0.000 2.972 230 H HA 0.153 4.698 4.556 -0.017 0.000 0.343 230 H C -0.948 174.421 175.328 0.068 0.000 1.054 230 H CA 0.036 56.106 56.048 0.036 0.000 1.412 230 H CB 0.971 30.709 29.762 -0.040 0.000 1.385 230 H HN -0.075 nan 8.280 nan 0.000 0.600 231 P HA -0.050 nan 4.420 nan 0.000 0.241 231 P C 0.016 177.334 177.300 0.031 0.000 1.191 231 P CA 1.005 64.010 63.100 -0.158 0.000 0.771 231 P CB 0.342 31.929 31.700 -0.188 0.000 0.929 232 Y N -0.221 120.094 120.300 0.025 0.000 2.965 232 Y HA 0.298 4.838 4.550 -0.017 0.000 0.242 232 Y C 0.552 176.456 175.900 0.008 0.000 1.078 232 Y CA -0.264 57.873 58.100 0.062 0.000 1.288 232 Y CB -0.126 38.361 38.460 0.044 0.000 1.459 232 Y HN -0.383 nan 8.280 nan 0.000 0.438 233 L N 3.575 124.890 121.223 0.153 0.000 2.530 233 L HA 0.104 4.434 4.340 -0.017 0.000 0.273 233 L C -0.251 176.653 176.870 0.057 0.000 1.141 233 L CA 0.639 55.366 54.840 -0.189 0.000 0.905 233 L CB 0.238 42.220 42.059 -0.128 0.000 1.202 233 L HN 0.265 nan 8.230 nan 0.000 0.473 234 E N 5.063 125.206 120.200 -0.095 0.000 2.248 234 E HA 0.190 4.530 4.350 -0.017 0.000 0.272 234 E C -1.579 174.815 176.600 -0.343 0.000 1.008 234 E CA -1.823 54.474 56.400 -0.171 0.000 0.856 234 E CB 1.371 30.993 29.700 -0.130 0.000 1.120 234 E HN 0.279 nan 8.360 nan 0.000 0.397 235 P HA -0.251 nan 4.420 nan 0.000 0.218 235 P C 0.652 177.486 177.300 -0.776 0.000 1.147 235 P CA 1.475 63.911 63.100 -1.106 0.000 0.827 235 P CB 0.004 31.046 31.700 -1.096 0.000 0.778 236 R N -1.809 118.320 120.500 -0.619 0.000 2.339 236 R HA -0.061 4.269 4.340 -0.017 0.000 0.199 236 R C 1.457 177.390 176.300 -0.612 0.000 1.018 236 R CA 1.012 56.707 56.100 -0.675 0.000 1.036 236 R CB -1.065 28.886 30.300 -0.583 0.000 0.899 236 R HN 0.379 nan 8.270 nan 0.000 0.473 237 H N 0.088 118.960 119.070 -0.330 0.000 2.592 237 H HA 0.016 4.562 4.556 -0.016 0.000 0.265 237 H C 1.117 176.452 175.328 0.012 0.000 0.955 237 H CA 0.535 56.509 56.048 -0.125 0.000 1.175 237 H CB 0.243 29.984 29.762 -0.035 0.000 1.433 237 H HN 0.399 nan 8.280 nan 0.000 0.537 238 F N 1.294 121.298 119.950 0.089 0.000 2.558 238 F HA 0.001 4.518 4.527 -0.017 0.000 0.298 238 F C 1.750 177.566 175.800 0.026 0.000 1.119 238 F CA 0.163 58.255 58.000 0.154 0.000 1.451 238 F CB -0.980 38.213 39.000 0.321 0.000 1.091 238 F HN -0.110 nan 8.300 nan 0.000 0.563 239 V N -1.564 118.178 119.914 -0.287 0.000 3.623 239 V HA 0.067 4.177 4.120 -0.017 0.000 0.271 239 V C -0.024 176.018 176.094 -0.087 0.000 1.248 239 V CA 0.445 62.528 62.300 -0.361 0.000 1.156 239 V CB -1.329 30.078 31.823 -0.693 0.000 0.870 239 V HN 0.292 nan 8.190 nan 0.000 0.453 240 D N 0.947 121.338 120.400 -0.015 0.000 2.347 240 D HA 0.165 4.795 4.640 -0.017 0.000 0.235 240 D C 1.383 177.768 176.300 0.142 0.000 1.149 240 D CA -0.243 53.788 54.000 0.051 0.000 0.850 240 D CB 0.914 41.737 40.800 0.038 0.000 1.061 240 D HN 0.236 nan 8.370 nan 0.000 0.487 241 E N 3.240 123.528 120.200 0.147 0.000 2.097 241 E HA -0.259 4.081 4.350 -0.017 0.000 0.196 241 E C 1.361 178.054 176.600 0.156 0.000 1.000 241 E CA 1.205 57.703 56.400 0.165 0.000 0.804 241 E CB 0.051 29.838 29.700 0.144 0.000 0.740 241 E HN 0.599 nan 8.360 nan 0.000 0.454 242 K N 0.660 121.143 120.400 0.139 0.000 2.002 242 K HA -0.104 4.206 4.320 -0.017 0.000 0.209 242 K C 2.342 179.045 176.600 0.171 0.000 1.048 242 K CA 1.167 57.538 56.287 0.139 0.000 0.930 242 K CB -0.264 32.308 32.500 0.121 0.000 0.714 242 K HN 0.063 nan 8.250 nan 0.000 0.438 243 A N 1.312 124.251 122.820 0.199 0.000 1.873 243 A HA -0.183 4.127 4.320 -0.017 0.000 0.218 243 A C 2.436 180.169 177.584 0.249 0.000 1.193 243 A CA 1.971 54.153 52.037 0.242 0.000 0.629 243 A CB -0.994 18.184 19.000 0.297 0.000 0.826 243 A HN 0.094 nan 8.150 nan 0.000 0.447 244 V N 0.929 120.999 119.914 0.261 0.000 2.252 244 V HA -0.329 3.781 4.120 -0.017 0.000 0.249 244 V C 2.426 178.696 176.094 0.293 0.000 1.056 244 V CA 2.273 64.745 62.300 0.286 0.000 1.022 244 V CB -1.086 30.904 31.823 0.277 0.000 0.641 244 V HN 0.586 nan 8.190 nan 0.000 0.445 245 N N 0.187 119.033 118.700 0.244 0.000 2.104 245 N HA -0.189 4.541 4.740 -0.017 0.000 0.190 245 N C 1.789 177.477 175.510 0.297 0.000 1.024 245 N CA 1.711 54.917 53.050 0.260 0.000 0.853 245 N CB -0.212 38.379 38.487 0.173 0.000 1.008 245 N HN 0.651 nan 8.380 nan 0.000 0.424 246 E N -0.398 119.930 120.200 0.213 0.000 2.502 246 E HA 0.086 4.426 4.350 -0.017 0.000 0.194 246 E C 0.499 177.177 176.600 0.130 0.000 1.062 246 E CA 0.214 56.703 56.400 0.147 0.000 0.867 246 E CB 0.248 30.020 29.700 0.120 0.000 0.888 246 E HN 0.329 nan 8.360 nan 0.000 0.510 247 N N -0.577 118.234 118.700 0.186 0.000 2.129 247 N HA -0.026 4.704 4.740 -0.017 0.000 0.222 247 N C 1.175 176.786 175.510 0.168 0.000 1.303 247 N CA 0.259 53.420 53.050 0.185 0.000 0.897 247 N CB 0.282 38.928 38.487 0.264 0.000 1.093 247 N HN 0.347 nan 8.380 nan 0.000 0.501 248 H N 1.018 120.182 119.070 0.157 0.000 2.457 248 H HA 0.095 4.641 4.556 -0.015 0.000 0.297 248 H C 1.618 176.979 175.328 0.056 0.000 1.092 248 H CA 1.466 57.599 56.048 0.142 0.000 1.309 248 H CB 0.008 29.851 29.762 0.134 0.000 1.382 248 H HN -0.056 nan 8.280 nan 0.000 0.535 249 K N -0.018 120.041 120.400 -0.568 0.000 2.283 249 K HA -0.090 4.220 4.320 -0.017 0.000 0.202 249 K C 0.989 177.417 176.600 -0.288 0.000 1.048 249 K CA 1.305 57.353 56.287 -0.398 0.000 0.948 249 K CB 0.243 32.503 32.500 -0.400 0.000 0.742 249 K HN 0.457 nan 8.250 nan 0.000 0.458 250 D N -1.188 119.003 120.400 -0.349 0.000 2.346 250 D HA -0.011 4.619 4.640 -0.017 0.000 0.206 250 D C -0.444 175.305 176.300 -0.920 0.000 1.001 250 D CA 0.736 54.331 54.000 -0.674 0.000 0.871 250 D CB 0.422 40.687 40.800 -0.892 0.000 0.943 250 D HN 0.071 nan 8.370 nan 0.000 0.518 251 Y N -0.092 120.163 120.300 -0.075 0.000 2.406 251 Y HA 0.267 4.808 4.550 -0.015 0.000 0.340 251 Y C 1.013 176.937 175.900 0.040 0.000 0.975 251 Y CA -0.680 57.396 58.100 -0.040 0.000 1.056 251 Y CB 1.767 40.197 38.460 -0.049 0.000 1.210 251 Y HN -0.345 nan 8.280 nan 0.000 0.448 252 M N 1.759 121.493 119.600 0.223 0.000 2.132 252 M HA -0.121 4.349 4.480 -0.017 0.000 0.263 252 M C 1.547 177.929 176.300 0.137 0.000 1.065 252 M CA 1.895 57.301 55.300 0.177 0.000 1.122 252 M CB -0.088 32.653 32.600 0.235 0.000 1.365 252 M HN 0.850 nan 8.290 nan 0.000 0.411 253 F N 0.795 120.772 119.950 0.045 0.000 2.069 253 F HA -0.279 4.238 4.527 -0.017 0.000 0.298 253 F C 1.820 177.656 175.800 0.060 0.000 1.113 253 F CA 1.846 59.851 58.000 0.008 0.000 1.214 253 F CB -0.163 38.808 39.000 -0.049 0.000 0.978 253 F HN 0.070 nan 8.300 nan 0.000 0.474 254 L N -0.443 121.013 121.223 0.388 0.000 2.141 254 L HA -0.189 4.141 4.340 -0.017 0.000 0.209 254 L C 2.316 179.348 176.870 0.271 0.000 1.094 254 L CA 1.353 56.409 54.840 0.359 0.000 0.763 254 L CB -0.776 41.503 42.059 0.366 0.000 0.908 254 L HN 0.148 nan 8.230 nan 0.000 0.437 255 E N 0.233 120.569 120.200 0.226 0.000 2.038 255 E HA -0.219 4.121 4.350 -0.017 0.000 0.195 255 E C 2.299 178.956 176.600 0.095 0.000 1.000 255 E CA 1.892 58.385 56.400 0.155 0.000 0.803 255 E CB -0.405 29.375 29.700 0.133 0.000 0.750 255 E HN 0.400 nan 8.360 nan 0.000 0.448 256 C N 0.469 119.775 119.300 0.009 0.000 2.376 256 C HA -0.188 4.262 4.460 -0.017 0.000 0.275 256 C C 2.539 177.642 174.990 0.188 0.000 1.200 256 C CA 0.911 59.917 59.018 -0.020 0.000 1.756 256 C CB -1.077 26.375 27.740 -0.480 0.000 2.050 256 C HN 0.495 nan 8.230 nan 0.000 0.460 257 I N 0.413 121.107 120.570 0.207 0.000 2.264 257 I HA -0.165 3.995 4.170 -0.017 0.000 0.248 257 I C 2.402 178.677 176.117 0.265 0.000 1.111 257 I CA 1.484 62.968 61.300 0.307 0.000 1.382 257 I CB -1.566 36.660 38.000 0.377 0.000 1.060 257 I HN 0.317 nan 8.210 nan 0.000 0.418 258 L N 0.471 121.811 121.223 0.196 0.000 2.083 258 L HA -0.220 4.110 4.340 -0.017 0.000 0.209 258 L C 2.365 179.317 176.870 0.137 0.000 1.083 258 L CA 1.656 56.562 54.840 0.108 0.000 0.752 258 L CB -0.936 41.074 42.059 -0.081 0.000 0.899 258 L HN 0.131 nan 8.230 nan 0.000 0.433 259 F N -0.190 119.761 119.950 0.001 0.000 2.186 259 F HA -0.150 4.368 4.527 -0.016 0.000 0.299 259 F C 2.145 177.947 175.800 0.002 0.000 1.090 259 F CA 1.549 59.542 58.000 -0.013 0.000 1.307 259 F CB -0.300 38.688 39.000 -0.020 0.000 1.019 259 F HN 0.082 nan 8.300 nan 0.000 0.489 260 I N 0.009 120.540 120.570 -0.064 0.000 2.202 260 I HA -0.304 3.856 4.170 -0.017 0.000 0.242 260 I C 2.474 178.442 176.117 -0.249 0.000 1.091 260 I CA 1.883 63.052 61.300 -0.219 0.000 1.368 260 I CB -0.943 37.030 38.000 -0.045 0.000 1.058 260 I HN 0.251 nan 8.210 nan 0.000 0.410 261 T N -2.239 112.284 114.554 -0.051 0.000 3.007 261 T HA -0.085 4.255 4.350 -0.017 0.000 0.270 261 T C 1.503 176.164 174.700 -0.066 0.000 1.107 261 T CA 0.917 63.011 62.100 -0.008 0.000 1.118 261 T CB -0.281 68.707 68.868 0.200 0.000 0.889 261 T HN 0.392 nan 8.240 nan 0.000 0.506 262 E N -0.115 120.030 120.200 -0.092 0.000 2.442 262 E HA 0.122 4.462 4.350 -0.017 0.000 0.195 262 E C 1.591 178.096 176.600 -0.159 0.000 1.030 262 E CA 0.372 56.720 56.400 -0.087 0.000 0.869 262 E CB 0.085 29.764 29.700 -0.035 0.000 0.857 262 E HN 0.491 nan 8.360 nan 0.000 0.505 263 M N 0.033 119.468 119.600 -0.276 0.000 2.800 263 M HA 0.136 4.606 4.480 -0.017 0.000 0.257 263 M C 0.642 176.775 176.300 -0.279 0.000 1.309 263 M CA 0.579 55.703 55.300 -0.294 0.000 1.202 263 M CB 0.073 32.407 32.600 -0.443 0.000 1.273 263 M HN -0.214 nan 8.290 nan 0.000 0.528 264 K N 1.988 122.154 120.400 -0.391 0.000 2.174 264 K HA 0.288 4.598 4.320 -0.017 0.000 0.275 264 K C 0.090 176.463 176.600 -0.378 0.000 1.015 264 K CA -0.091 55.915 56.287 -0.469 0.000 0.933 264 K CB 1.076 33.072 32.500 -0.841 0.000 1.025 264 K HN 0.219 nan 8.250 nan 0.000 0.463 265 T N -1.176 113.259 114.554 -0.199 0.000 2.945 265 T HA 0.735 5.076 4.350 -0.017 0.000 0.286 265 T C 0.461 175.189 174.700 0.047 0.000 1.025 265 T CA -0.307 61.753 62.100 -0.066 0.000 1.039 265 T CB 1.671 70.509 68.868 -0.050 0.000 1.068 265 T HN 0.842 nan 8.240 nan 0.000 0.497 266 G N 1.657 110.501 108.800 0.074 0.000 2.655 266 G HA2 0.085 4.035 3.960 -0.017 0.000 0.680 266 G HA3 0.085 4.035 3.960 -0.017 0.000 0.680 266 G C -3.091 171.871 174.900 0.102 0.000 1.302 266 G CA -0.988 44.159 45.100 0.078 0.000 0.872 266 G HN 0.852 nan 8.290 nan 0.000 0.540 267 P HA 0.343 nan 4.420 nan 0.000 0.269 267 P C 0.827 177.946 177.300 -0.303 0.000 1.209 267 P CA -0.392 62.648 63.100 -0.100 0.000 0.776 267 P CB 0.335 31.930 31.700 -0.176 0.000 0.876 268 F N 2.588 122.305 119.950 -0.388 0.000 2.091 268 F HA -0.282 4.235 4.527 -0.017 0.000 0.299 268 F C 2.225 177.626 175.800 -0.664 0.000 1.103 268 F CA 2.125 59.797 58.000 -0.546 0.000 1.228 268 F CB -0.462 38.556 39.000 0.030 0.000 0.984 268 F HN 0.364 nan 8.300 nan 0.000 0.477 269 A N -0.083 122.347 122.820 -0.650 0.000 1.948 269 A HA -0.233 4.077 4.320 -0.017 0.000 0.220 269 A C 2.135 179.420 177.584 -0.499 0.000 1.177 269 A CA 2.027 53.492 52.037 -0.954 0.000 0.636 269 A CB -0.723 17.305 19.000 -1.619 0.000 0.815 269 A HN 0.525 nan 8.150 nan 0.000 0.449 270 E N -0.762 119.174 120.200 -0.441 0.000 2.046 270 E HA -0.175 4.165 4.350 -0.017 0.000 0.190 270 E C 1.839 178.321 176.600 -0.196 0.000 0.982 270 E CA 1.712 57.955 56.400 -0.261 0.000 0.800 270 E CB -0.355 29.239 29.700 -0.177 0.000 0.756 270 E HN 1.058 nan 8.360 nan 0.000 0.449 271 H N -1.387 117.574 119.070 -0.181 0.000 2.547 271 H HA 0.282 4.828 4.556 -0.017 0.000 0.272 271 H C 0.537 175.742 175.328 -0.205 0.000 0.971 271 H CA 0.308 56.247 56.048 -0.181 0.000 1.245 271 H CB 0.258 29.901 29.762 -0.197 0.000 1.440 271 H HN -0.182 nan 8.280 nan 0.000 0.540 272 S N 0.519 116.050 115.700 -0.283 0.000 2.327 272 S HA 0.111 4.571 4.470 -0.017 0.000 0.203 272 S C 0.504 175.144 174.600 0.067 0.000 1.326 272 S CA -0.556 57.566 58.200 -0.130 0.000 1.248 272 S CB 0.146 63.142 63.200 -0.339 0.000 1.199 272 S HN 0.400 nan 8.310 nan 0.000 0.422 273 N N 2.296 121.014 118.700 0.029 0.000 2.149 273 N HA -0.152 4.578 4.740 -0.017 0.000 0.188 273 N C 1.915 177.537 175.510 0.187 0.000 1.019 273 N CA 1.587 54.701 53.050 0.107 0.000 0.857 273 N CB 0.087 38.559 38.487 -0.025 0.000 0.997 273 N HN 0.363 nan 8.380 nan 0.000 0.426 274 Q N 0.028 119.888 119.800 0.098 0.000 2.020 274 Q HA -0.089 4.241 4.340 -0.017 0.000 0.202 274 Q C 2.181 178.282 176.000 0.169 0.000 0.982 274 Q CA 1.060 56.911 55.803 0.079 0.000 0.838 274 Q CB -0.428 28.319 28.738 0.016 0.000 0.899 274 Q HN 0.479 nan 8.270 nan 0.000 0.423 275 L N -0.330 121.044 121.223 0.252 0.000 2.217 275 L HA -0.114 4.216 4.340 -0.017 0.000 0.211 275 L C 2.264 179.526 176.870 0.653 0.000 1.107 275 L CA 0.529 55.631 54.840 0.437 0.000 0.783 275 L CB -0.445 41.877 42.059 0.439 0.000 0.919 275 L HN 0.409 nan 8.230 nan 0.000 0.442 276 W N 1.694 123.265 121.300 0.452 0.000 2.333 276 W HA -0.258 4.392 4.660 -0.016 0.000 0.316 276 W C 1.939 178.473 176.519 0.025 0.000 1.215 276 W CA 2.129 59.596 57.345 0.203 0.000 1.278 276 W CB -0.283 29.297 29.460 0.201 0.000 1.154 276 W HN 0.264 nan 8.180 nan 0.000 0.486 277 N N 0.437 119.214 118.700 0.129 0.000 2.188 277 N HA -0.178 4.552 4.740 -0.017 0.000 0.184 277 N C 1.755 177.207 175.510 -0.098 0.000 1.018 277 N CA 1.724 54.751 53.050 -0.039 0.000 0.858 277 N CB -0.444 38.071 38.487 0.046 0.000 0.989 277 N HN 0.089 nan 8.380 nan 0.000 0.426 278 I N 0.588 121.173 120.570 0.025 0.000 2.567 278 I HA -0.204 3.956 4.170 -0.017 0.000 0.257 278 I C 2.057 178.132 176.117 -0.069 0.000 1.184 278 I CA 0.811 62.149 61.300 0.062 0.000 1.451 278 I CB -0.254 37.888 38.000 0.237 0.000 1.089 278 I HN 0.236 nan 8.210 nan 0.000 0.441 279 S N 0.462 115.975 115.700 -0.311 0.000 2.562 279 S HA 0.162 4.622 4.470 -0.017 0.000 0.221 279 S C 1.769 175.974 174.600 -0.658 0.000 0.975 279 S CA 0.366 58.092 58.200 -0.790 0.000 0.918 279 S CB 0.097 62.418 63.200 -1.465 0.000 0.772 279 S HN 0.339 nan 8.310 nan 0.000 0.531 280 A N 0.952 123.473 122.820 -0.498 0.000 2.275 280 A HA 0.533 4.843 4.320 -0.017 0.000 0.212 280 A C 0.679 178.082 177.584 -0.301 0.000 1.201 280 A CA -0.199 51.593 52.037 -0.408 0.000 0.843 280 A CB -0.174 18.608 19.000 -0.364 0.000 0.873 280 A HN 0.378 nan 8.150 nan 0.000 0.492 281 V N 1.915 121.662 119.914 -0.279 0.000 2.637 281 V HA 0.080 4.190 4.120 -0.017 0.000 0.296 281 V C -0.892 175.026 176.094 -0.293 0.000 1.046 281 V CA -0.546 61.618 62.300 -0.226 0.000 1.066 281 V CB 1.091 32.815 31.823 -0.165 0.000 0.968 281 V HN 0.386 nan 8.190 nan 0.000 0.483 282 P HA 0.023 nan 4.420 nan 0.000 0.235 282 P C 0.261 177.395 177.300 -0.278 0.000 1.177 282 P CA 0.581 63.537 63.100 -0.240 0.000 0.785 282 P CB 0.516 32.119 31.700 -0.161 0.000 0.885 283 S N -2.223 113.314 115.700 -0.272 0.000 2.546 283 S HA 0.308 4.768 4.470 -0.017 0.000 0.274 283 S C 0.228 174.680 174.600 -0.248 0.000 1.121 283 S CA -0.805 57.243 58.200 -0.254 0.000 0.887 283 S CB 0.352 63.498 63.200 -0.091 0.000 1.094 283 S HN -0.030 nan 8.310 nan 0.000 0.474 284 W N 1.707 122.972 121.300 -0.059 0.000 2.338 284 W HA -0.075 4.576 4.660 -0.015 0.000 0.304 284 W C 2.986 179.495 176.519 -0.016 0.000 1.212 284 W CA 1.501 58.808 57.345 -0.063 0.000 1.264 284 W CB -0.576 28.834 29.460 -0.084 0.000 1.142 284 W HN 0.851 nan 8.180 nan 0.000 0.512 285 S N 0.934 116.765 115.700 0.218 0.000 2.393 285 S HA -0.309 4.151 4.470 -0.017 0.000 0.235 285 S C 2.045 176.712 174.600 0.112 0.000 1.061 285 S CA 2.212 60.495 58.200 0.140 0.000 1.129 285 S CB -0.422 62.832 63.200 0.089 0.000 1.011 285 S HN 0.138 nan 8.310 nan 0.000 0.436 286 K N 0.484 120.925 120.400 0.069 0.000 2.009 286 K HA -0.059 4.251 4.320 -0.017 0.000 0.210 286 K C 2.227 178.879 176.600 0.086 0.000 1.049 286 K CA 1.453 57.771 56.287 0.053 0.000 0.929 286 K CB -1.265 31.237 32.500 0.004 0.000 0.714 286 K HN 0.402 nan 8.250 nan 0.000 0.440 287 V N 2.810 122.782 119.914 0.097 0.000 2.282 287 V HA -0.301 3.809 4.120 -0.017 0.000 0.249 287 V C 2.426 178.654 176.094 0.223 0.000 1.057 287 V CA 1.855 64.250 62.300 0.158 0.000 1.032 287 V CB -0.667 31.265 31.823 0.182 0.000 0.645 287 V HN 0.469 nan 8.190 nan 0.000 0.447 288 N N -0.175 118.664 118.700 0.232 0.000 2.007 288 N HA -0.274 4.456 4.740 -0.017 0.000 0.197 288 N C 1.954 177.570 175.510 0.176 0.000 1.050 288 N CA 2.206 55.384 53.050 0.214 0.000 0.856 288 N CB -0.106 38.493 38.487 0.186 0.000 1.050 288 N HN 0.592 nan 8.380 nan 0.000 0.423 289 Q N -0.308 119.577 119.800 0.141 0.000 2.234 289 Q HA -0.099 4.231 4.340 -0.017 0.000 0.206 289 Q C 2.043 178.123 176.000 0.133 0.000 0.980 289 Q CA 1.401 57.276 55.803 0.120 0.000 0.869 289 Q CB -0.253 28.540 28.738 0.091 0.000 0.912 289 Q HN 0.484 nan 8.270 nan 0.000 0.436 290 G N 0.756 109.641 108.800 0.143 0.000 2.434 290 G HA2 -0.205 3.745 3.960 -0.017 0.000 0.214 290 G HA3 -0.205 3.745 3.960 -0.017 0.000 0.214 290 G C 1.336 176.364 174.900 0.214 0.000 1.202 290 G CA 0.414 45.605 45.100 0.152 0.000 0.788 290 G HN 0.188 nan 8.290 nan 0.000 0.539 291 L N 0.235 121.611 121.223 0.256 0.000 2.043 291 L HA -0.144 4.186 4.340 -0.017 0.000 0.212 291 L C 2.909 180.034 176.870 0.425 0.000 1.075 291 L CA 0.884 55.953 54.840 0.382 0.000 0.752 291 L CB -0.449 41.814 42.059 0.339 0.000 0.891 291 L HN 0.231 nan 8.230 nan 0.000 0.432 292 I N -0.535 120.201 120.570 0.276 0.000 2.163 292 I HA -0.336 3.824 4.170 -0.017 0.000 0.243 292 I C 2.767 179.016 176.117 0.221 0.000 1.085 292 I CA 1.451 62.888 61.300 0.229 0.000 1.347 292 I CB -0.330 37.764 38.000 0.156 0.000 1.044 292 I HN 0.167 nan 8.210 nan 0.000 0.408 293 R N -0.044 120.566 120.500 0.184 0.000 2.091 293 R HA -0.171 4.159 4.340 -0.017 0.000 0.238 293 R C 2.371 178.769 176.300 0.162 0.000 1.136 293 R CA 1.601 57.791 56.100 0.149 0.000 0.959 293 R CB -0.312 30.062 30.300 0.123 0.000 0.856 293 R HN 0.363 nan 8.270 nan 0.000 0.437 294 M N -0.668 119.070 119.600 0.231 0.000 2.319 294 M HA -0.148 4.322 4.480 -0.017 0.000 0.265 294 M C 1.670 178.064 176.300 0.157 0.000 1.068 294 M CA 1.305 56.766 55.300 0.268 0.000 1.118 294 M CB 0.043 32.895 32.600 0.420 0.000 1.395 294 M HN 0.147 nan 8.290 nan 0.000 0.435 295 Y N 1.193 121.433 120.300 -0.100 0.000 2.200 295 Y HA -0.185 4.355 4.550 -0.016 0.000 0.290 295 Y C 1.938 177.706 175.900 -0.220 0.000 1.137 295 Y CA 1.680 59.448 58.100 -0.552 0.000 1.163 295 Y CB -0.177 38.081 38.460 -0.336 0.000 0.988 295 Y HN 0.126 nan 8.280 nan 0.000 0.518 296 K N -0.134 120.243 120.400 -0.038 0.000 1.973 296 K HA -0.168 4.142 4.320 -0.017 0.000 0.212 296 K C 2.390 178.963 176.600 -0.045 0.000 1.047 296 K CA 1.472 57.739 56.287 -0.033 0.000 0.937 296 K CB -0.652 31.890 32.500 0.068 0.000 0.721 296 K HN 0.296 nan 8.250 nan 0.000 0.440 297 A N 1.399 124.222 122.820 0.005 0.000 1.908 297 A HA -0.216 4.094 4.320 -0.017 0.000 0.218 297 A C 1.917 179.510 177.584 0.015 0.000 1.181 297 A CA 1.680 53.733 52.037 0.026 0.000 0.627 297 A CB -0.308 18.728 19.000 0.060 0.000 0.818 297 A HN 0.346 nan 8.150 nan 0.000 0.445 298 E N -2.442 117.748 120.200 -0.016 0.000 2.474 298 E HA 0.109 4.449 4.350 -0.017 0.000 0.195 298 E C 1.144 177.708 176.600 -0.061 0.000 1.039 298 E CA 0.432 56.846 56.400 0.022 0.000 0.881 298 E CB 0.315 30.096 29.700 0.135 0.000 0.970 298 E HN 0.652 nan 8.360 nan 0.000 0.486 299 C N -1.453 117.723 119.300 -0.206 0.000 3.024 299 C HA 0.224 4.674 4.460 -0.017 0.000 0.344 299 C C 2.041 176.901 174.990 -0.217 0.000 2.031 299 C CA -0.212 58.642 59.018 -0.274 0.000 1.998 299 C CB -0.595 26.811 27.740 -0.557 0.000 1.929 299 C HN 0.272 nan 8.230 nan 0.000 0.660 300 L N 1.117 122.164 121.223 -0.294 0.000 2.141 300 L HA 0.036 4.366 4.340 -0.017 0.000 0.209 300 L C 1.783 178.799 176.870 0.243 0.000 1.094 300 L CA 1.635 56.494 54.840 0.032 0.000 0.763 300 L CB -0.674 41.424 42.059 0.065 0.000 0.908 300 L HN 0.517 nan 8.230 nan 0.000 0.437 301 E N -0.182 120.077 120.200 0.098 0.000 2.437 301 E HA 0.005 4.345 4.350 -0.017 0.000 0.189 301 E C 0.075 176.741 176.600 0.109 0.000 1.054 301 E CA -0.063 56.408 56.400 0.119 0.000 0.874 301 E CB 0.389 30.120 29.700 0.051 0.000 1.011 301 E HN 0.027 nan 8.360 nan 0.000 0.474 302 K N 0.431 120.880 120.400 0.082 0.000 2.334 302 K HA 0.138 4.448 4.320 -0.017 0.000 0.265 302 K C 0.050 176.702 176.600 0.085 0.000 1.039 302 K CA -0.395 55.941 56.287 0.082 0.000 0.920 302 K CB 0.173 32.698 32.500 0.042 0.000 1.160 302 K HN -0.112 nan 8.250 nan 0.000 0.451 303 F N 6.604 126.547 119.950 -0.011 0.000 2.065 303 F HA -0.092 4.425 4.527 -0.016 0.000 0.298 303 F C -1.052 174.709 175.800 -0.065 0.000 1.112 303 F CA 1.515 59.488 58.000 -0.044 0.000 1.212 303 F CB -0.418 38.563 39.000 -0.032 0.000 0.975 303 F HN 0.596 nan 8.300 nan 0.000 0.476 304 P HA -0.123 nan 4.420 nan 0.000 0.222 304 P C 1.745 178.953 177.300 -0.155 0.000 1.147 304 P CA 1.414 64.439 63.100 -0.124 0.000 0.790 304 P CB -0.027 31.699 31.700 0.043 0.000 0.780 305 V N -1.362 118.479 119.914 -0.122 0.000 2.685 305 V HA -0.020 4.090 4.120 -0.017 0.000 0.244 305 V C 1.969 177.969 176.094 -0.158 0.000 1.054 305 V CA 1.149 63.392 62.300 -0.095 0.000 1.076 305 V CB -0.404 31.393 31.823 -0.043 0.000 0.725 305 V HN 0.008 nan 8.190 nan 0.000 0.467 306 I N 0.154 120.583 120.570 -0.234 0.000 4.035 306 I HA 0.017 4.177 4.170 -0.017 0.000 0.321 306 I C 2.350 178.216 176.117 -0.419 0.000 1.289 306 I CA 0.692 61.823 61.300 -0.282 0.000 1.236 306 I CB 0.076 37.920 38.000 -0.260 0.000 1.076 306 I HN 0.413 nan 8.210 nan 0.000 0.418 307 Q N -0.302 119.122 119.800 -0.627 0.000 2.449 307 Q HA -0.225 4.105 4.340 -0.017 0.000 0.214 307 Q C 0.580 176.161 176.000 -0.698 0.000 0.986 307 Q CA 1.687 57.002 55.803 -0.814 0.000 0.893 307 Q CB -0.488 27.371 28.738 -1.466 0.000 0.940 307 Q HN 0.536 nan 8.270 nan 0.000 0.477 308 H N -0.944 117.949 119.070 -0.295 0.000 2.520 308 H HA 0.155 4.701 4.556 -0.017 0.000 0.284 308 H C -0.681 174.488 175.328 -0.263 0.000 1.037 308 H CA -0.550 55.356 56.048 -0.237 0.000 1.168 308 H CB -0.119 29.508 29.762 -0.225 0.000 1.497 308 H HN 0.218 nan 8.280 nan 0.000 0.547 309 F N 3.326 123.028 119.950 -0.413 0.000 2.543 309 F HA 0.057 4.574 4.527 -0.017 0.000 0.375 309 F C 0.477 175.814 175.800 -0.772 0.000 1.075 309 F CA -0.262 57.376 58.000 -0.603 0.000 1.225 309 F CB 0.528 38.991 39.000 -0.895 0.000 1.099 309 F HN -0.236 nan 8.300 nan 0.000 0.561 310 K N 6.931 126.821 120.400 -0.850 0.000 2.172 310 K HA 0.288 4.598 4.320 -0.017 0.000 0.276 310 K C -1.229 175.012 176.600 -0.598 0.000 1.013 310 K CA -0.302 55.603 56.287 -0.637 0.000 0.913 310 K CB 1.086 33.177 32.500 -0.682 0.000 1.055 310 K HN 0.414 nan 8.250 nan 0.000 0.461 311 F N 0.122 120.099 119.950 0.045 0.000 2.482 311 F HA 0.534 5.051 4.527 -0.017 0.000 0.331 311 F C 1.011 176.889 175.800 0.131 0.000 1.115 311 F CA -0.414 57.685 58.000 0.167 0.000 0.955 311 F CB 2.129 41.222 39.000 0.155 0.000 1.136 311 F HN 0.658 nan 8.300 nan 0.000 0.452 312 G N 0.539 109.558 108.800 0.366 0.000 3.039 312 G HA2 0.292 4.242 3.960 -0.017 0.000 0.202 312 G HA3 0.292 4.242 3.960 -0.017 0.000 0.202 312 G C 0.218 175.277 174.900 0.266 0.000 1.151 312 G CA -0.282 44.981 45.100 0.272 0.000 0.836 312 G HN 0.433 nan 8.290 nan 0.000 0.598 313 S N -0.167 115.688 115.700 0.258 0.000 2.362 313 S HA 0.050 4.510 4.470 -0.017 0.000 0.221 313 S C 2.418 177.153 174.600 0.224 0.000 1.032 313 S CA 0.932 59.270 58.200 0.230 0.000 0.973 313 S CB -0.359 62.977 63.200 0.227 0.000 0.849 313 S HN 0.332 nan 8.310 nan 0.000 0.465 314 L N 0.404 121.773 121.223 0.242 0.000 2.068 314 L HA 0.152 4.482 4.340 -0.017 0.000 0.204 314 L C 0.331 177.291 176.870 0.150 0.000 1.076 314 L CA 0.874 55.819 54.840 0.175 0.000 0.753 314 L CB -0.283 41.852 42.059 0.127 0.000 0.910 314 L HN 0.177 nan 8.230 nan 0.000 0.439 315 L N 2.148 123.495 121.223 0.206 0.000 2.426 315 L HA 0.344 4.674 4.340 -0.017 0.000 0.255 315 L C -2.431 174.689 176.870 0.416 0.000 1.080 315 L CA -1.638 53.379 54.840 0.295 0.000 0.960 315 L CB 0.759 43.017 42.059 0.330 0.000 1.326 315 L HN -0.115 nan 8.230 nan 0.000 0.441 316 P HA 0.213 nan 4.420 nan 0.000 0.290 316 P C 0.493 177.808 177.300 0.026 0.000 1.275 316 P CA -0.564 62.612 63.100 0.125 0.000 0.841 316 P CB 2.176 33.791 31.700 -0.141 0.000 1.042 317 I N 1.775 122.336 120.570 -0.015 0.000 3.444 317 I HA -0.044 4.116 4.170 -0.017 0.000 0.287 317 I C 0.939 176.987 176.117 -0.114 0.000 1.302 317 I CA 0.252 61.405 61.300 -0.245 0.000 1.368 317 I CB -1.182 36.563 38.000 -0.424 0.000 1.048 317 I HN 0.410 nan 8.210 nan 0.000 0.487 318 H N -0.344 118.739 119.070 0.022 0.000 2.690 318 H HA 0.443 4.989 4.556 -0.017 0.000 0.365 318 H C -2.542 172.800 175.328 0.024 0.000 1.142 318 H CA -2.853 53.207 56.048 0.020 0.000 1.417 318 H CB -0.919 28.864 29.762 0.035 0.000 1.446 318 H HN -0.059 nan 8.280 nan 0.000 0.599 319 P HA -0.032 nan 4.420 nan 0.000 0.269 319 P C -0.311 177.126 177.300 0.229 0.000 1.215 319 P CA -0.493 62.694 63.100 0.144 0.000 0.780 319 P CB 0.590 32.343 31.700 0.090 0.000 0.898 320 V N 3.815 123.801 119.914 0.120 0.000 2.393 320 V HA 0.060 4.170 4.120 -0.017 0.000 0.257 320 V C -0.042 176.115 176.094 0.105 0.000 1.040 320 V CA 0.396 62.770 62.300 0.123 0.000 1.097 320 V CB -1.327 30.543 31.823 0.078 0.000 1.101 320 V HN 0.677 nan 8.190 nan 0.000 0.479 321 T N 4.318 118.946 114.554 0.123 0.000 2.899 321 T HA 0.710 5.050 4.350 -0.017 0.000 0.284 321 T C 0.197 174.932 174.700 0.059 0.000 1.004 321 T CA -0.063 62.076 62.100 0.065 0.000 1.043 321 T CB 1.584 70.469 68.868 0.029 0.000 1.013 321 T HN 0.992 nan 8.240 nan 0.000 0.518 322 S N 0.000 115.722 115.700 0.037 0.000 2.498 322 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 322 S CA 0.000 58.219 58.200 0.033 0.000 1.107 322 S CB 0.000 63.219 63.200 0.031 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517