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 1su3_1_B DATA FIRST_RESID 31 DATA SEQUENCE VDLVQKYLEK YYNLKXXXXX XXXXXXSGPV VEKLKQMQEF FGLKVTGKPD DATA SEQUENCE AETLKVMKQP RCGVPDVAXX XXXXXXPRWE QTHLTYRIEN YTPDLPRADV DATA SEQUENCE DHAIEKAFQL WSNVTPLTFT KVSEGQADIM ISFVRGDHRD NSPFDGPGGN DATA SEQUENCE LAHAFQPGPG IGGDAHFDED ERWTNNFREY NLHRVAAHEL GHSLGLSHST DATA SEQUENCE DIGALMYPSY TFSGDVQLAQ DDIDGIQAIY GRSQNPVQPI GPQTPKACDS DATA SEQUENCE KLTFDAITTI RGEVMFFKDR FYMRTNPFYP EVELNFISVF WPQLPNGLEA DATA SEQUENCE AYEFADRDEV RFFKGNKYWA VQGQNVLHGY PKDIYSSFGF PRTVKHIDAA DATA SEQUENCE LSEENTGKTY FFVANKYWRY DEYKRSMDPG YPKMIAHDFP GIGHKVDAVF DATA SEQUENCE MKDGFFYFFH GTRQYKFDPK TKRILTLQKA NSWFN 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.093 176.094 -0.002 0.000 1.182 31 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 31 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 32 D N -0.042 120.360 120.400 0.003 0.000 2.309 32 D HA -0.076 4.564 4.640 0.000 0.000 0.212 32 D C 1.659 177.973 176.300 0.024 0.000 0.968 32 D CA 1.406 55.413 54.000 0.011 0.000 0.882 32 D CB 0.160 40.966 40.800 0.010 0.000 0.918 32 D HN 0.407 nan 8.370 nan 0.000 0.503 33 L N 0.482 121.718 121.223 0.021 0.000 1.994 33 L HA -0.101 4.239 4.340 0.000 0.000 0.208 33 L C 2.894 179.801 176.870 0.063 0.000 1.071 33 L CA 1.507 56.371 54.840 0.041 0.000 0.745 33 L CB -0.724 41.339 42.059 0.006 0.000 0.892 33 L HN 0.292 nan 8.230 nan 0.000 0.431 34 V N -0.035 119.890 119.914 0.018 0.000 2.255 34 V HA -0.337 3.784 4.120 0.000 0.000 0.247 34 V C 2.591 178.728 176.094 0.071 0.000 1.051 34 V CA 1.993 64.305 62.300 0.020 0.000 1.018 34 V CB -0.667 31.144 31.823 -0.020 0.000 0.641 34 V HN 0.479 nan 8.190 nan 0.000 0.445 35 Q N 1.020 120.847 119.800 0.045 0.000 2.061 35 Q HA -0.221 4.120 4.340 0.000 0.000 0.204 35 Q C 2.209 178.238 176.000 0.050 0.000 0.984 35 Q CA 3.168 58.995 55.803 0.040 0.000 0.846 35 Q CB -0.615 28.134 28.738 0.019 0.000 0.902 35 Q HN 0.620 nan 8.270 nan 0.000 0.421 36 K N -0.361 120.071 120.400 0.053 0.000 2.002 36 K HA -0.203 4.117 4.320 0.000 0.000 0.209 36 K C 2.109 178.729 176.600 0.034 0.000 1.048 36 K CA 1.601 57.907 56.287 0.030 0.000 0.930 36 K CB -1.657 30.867 32.500 0.040 0.000 0.714 36 K HN 0.519 nan 8.250 nan 0.000 0.438 37 Y N 0.663 120.972 120.300 0.015 0.000 2.081 37 Y HA -0.212 4.338 4.550 0.000 0.000 0.280 37 Y C 2.208 178.193 175.900 0.142 0.000 1.163 37 Y CA 1.821 59.990 58.100 0.116 0.000 1.135 37 Y CB -0.142 38.418 38.460 0.167 0.000 0.970 37 Y HN 0.142 nan 8.280 nan 0.000 0.498 38 L N 0.502 121.915 121.223 0.317 0.000 2.191 38 L HA -0.192 4.148 4.340 0.000 0.000 0.212 38 L C 2.231 179.174 176.870 0.122 0.000 1.103 38 L CA 1.610 56.607 54.840 0.261 0.000 0.769 38 L CB -1.248 40.904 42.059 0.155 0.000 0.908 38 L HN 0.374 nan 8.230 nan 0.000 0.438 39 E N -0.700 119.507 120.200 0.012 0.000 2.072 39 E HA -0.171 4.179 4.350 0.000 0.000 0.190 39 E C 2.093 178.584 176.600 -0.182 0.000 0.982 39 E CA 0.806 57.167 56.400 -0.064 0.000 0.803 39 E CB 0.151 29.809 29.700 -0.069 0.000 0.755 39 E HN 0.458 nan 8.360 nan 0.000 0.453 40 K N -0.286 119.891 120.400 -0.373 0.000 2.062 40 K HA -0.107 4.213 4.320 0.000 0.000 0.205 40 K C 1.565 177.758 176.600 -0.678 0.000 1.051 40 K CA 1.240 57.105 56.287 -0.703 0.000 0.941 40 K CB 0.042 31.755 32.500 -1.312 0.000 0.719 40 K HN 0.285 nan 8.250 nan 0.000 0.440 41 Y N -2.403 117.789 120.300 -0.179 0.000 2.430 41 Y HA 0.125 4.676 4.550 0.000 0.000 0.254 41 Y C 0.540 176.166 175.900 -0.457 0.000 1.088 41 Y CA -0.363 57.548 58.100 -0.315 0.000 1.267 41 Y CB 0.710 38.930 38.460 -0.399 0.000 1.204 41 Y HN -0.046 nan 8.280 nan 0.000 0.515 42 Y N -0.018 120.294 120.300 0.020 0.000 2.719 42 Y HA 0.222 4.772 4.550 0.000 0.000 0.251 42 Y C 0.362 176.261 175.900 -0.002 0.000 1.159 42 Y CA -1.243 56.874 58.100 0.029 0.000 1.166 42 Y CB 0.039 38.551 38.460 0.088 0.000 1.219 42 Y HN 0.032 nan 8.280 nan 0.000 0.551 43 N N 1.332 120.047 118.700 0.024 0.000 2.727 43 N HA -0.208 4.532 4.740 0.000 0.000 0.249 43 N C -0.717 174.808 175.510 0.026 0.000 1.048 43 N CA 0.239 53.286 53.050 -0.005 0.000 0.714 43 N CB -0.824 37.651 38.487 -0.020 0.000 0.959 43 N HN 0.386 nan 8.380 nan 0.000 0.544 44 L N -0.043 121.206 121.223 0.043 0.000 2.315 44 L HA 0.399 4.739 4.340 0.000 0.000 0.283 44 L C 1.063 177.937 176.870 0.007 0.000 1.089 44 L CA 0.375 55.238 54.840 0.039 0.000 0.833 44 L CB -0.110 41.983 42.059 0.056 0.000 1.170 44 L HN 0.375 nan 8.230 nan 0.000 0.442 58 G N 1.732 110.536 108.800 0.006 0.000 2.384 58 G HA2 -0.007 3.953 3.960 0.000 0.000 0.204 58 G HA3 -0.007 3.953 3.960 0.000 0.000 0.204 58 G C -2.807 172.099 174.900 0.010 0.000 1.237 58 G CA -0.091 45.014 45.100 0.007 0.000 1.060 58 G HN 0.548 nan 8.290 nan 0.000 0.514 59 P HA 0.065 nan 4.420 nan 0.000 0.218 59 P C 2.114 179.426 177.300 0.019 0.000 1.149 59 P CA 1.542 64.652 63.100 0.017 0.000 0.817 59 P CB -0.020 31.689 31.700 0.015 0.000 0.785 60 V N -0.289 119.634 119.914 0.014 0.000 2.261 60 V HA -0.211 3.909 4.120 0.000 0.000 0.246 60 V C 2.498 178.596 176.094 0.007 0.000 1.047 60 V CA 1.762 64.070 62.300 0.013 0.000 1.015 60 V CB -1.241 30.587 31.823 0.008 0.000 0.642 60 V HN -0.039 nan 8.190 nan 0.000 0.446 61 V N 0.199 120.116 119.914 0.005 0.000 2.287 61 V HA -0.299 3.821 4.120 0.000 0.000 0.248 61 V C 2.986 179.083 176.094 0.005 0.000 1.053 61 V CA 2.657 64.959 62.300 0.002 0.000 1.027 61 V CB -1.130 30.695 31.823 0.004 0.000 0.646 61 V HN 0.779 nan 8.190 nan 0.000 0.447 62 E N -0.276 119.933 120.200 0.014 0.000 2.077 62 E HA -0.286 4.064 4.350 0.000 0.000 0.193 62 E C 2.077 178.694 176.600 0.027 0.000 0.989 62 E CA 1.539 57.953 56.400 0.023 0.000 0.800 62 E CB -0.448 29.269 29.700 0.028 0.000 0.746 62 E HN 0.489 nan 8.360 nan 0.000 0.452 63 K N -0.059 120.357 120.400 0.027 0.000 2.103 63 K HA 0.188 4.508 4.320 0.000 0.000 0.204 63 K C 2.163 178.725 176.600 -0.064 0.000 1.052 63 K CA 0.522 56.827 56.287 0.030 0.000 0.945 63 K CB -0.560 31.980 32.500 0.068 0.000 0.722 63 K HN 0.411 nan 8.250 nan 0.000 0.443 64 L N 1.017 122.208 121.223 -0.054 0.000 2.046 64 L HA -0.213 4.128 4.340 0.000 0.000 0.208 64 L C 2.134 178.960 176.870 -0.074 0.000 1.077 64 L CA 1.511 56.299 54.840 -0.087 0.000 0.747 64 L CB -0.140 41.887 42.059 -0.054 0.000 0.896 64 L HN 0.219 nan 8.230 nan 0.000 0.432 65 K N -0.606 119.778 120.400 -0.028 0.000 2.057 65 K HA -0.236 4.084 4.320 0.000 0.000 0.207 65 K C 2.017 178.630 176.600 0.023 0.000 1.049 65 K CA 1.461 57.750 56.287 0.003 0.000 0.931 65 K CB -0.146 32.365 32.500 0.018 0.000 0.714 65 K HN 0.459 nan 8.250 nan 0.000 0.440 66 Q N 0.141 119.955 119.800 0.024 0.000 2.084 66 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 66 Q C 2.179 178.231 176.000 0.088 0.000 0.978 66 Q CA 1.361 57.224 55.803 0.100 0.000 0.844 66 Q CB -0.069 28.782 28.738 0.187 0.000 0.898 66 Q HN 0.309 nan 8.270 nan 0.000 0.426 67 M N 0.501 119.954 119.600 -0.245 0.000 2.156 67 M HA -0.189 4.291 4.480 0.000 0.000 0.264 67 M C 1.700 178.105 176.300 0.174 0.000 1.067 67 M CA 1.753 56.830 55.300 -0.371 0.000 1.131 67 M CB -0.219 31.908 32.600 -0.789 0.000 1.368 67 M HN 0.171 nan 8.290 nan 0.000 0.416 68 Q N -0.026 119.817 119.800 0.072 0.000 2.084 68 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 68 Q C 1.910 178.019 176.000 0.182 0.000 0.978 68 Q CA 2.132 58.005 55.803 0.117 0.000 0.844 68 Q CB -0.123 28.632 28.738 0.028 0.000 0.898 68 Q HN 0.538 nan 8.270 nan 0.000 0.426 69 E N 0.197 120.490 120.200 0.154 0.000 2.077 69 E HA -0.194 4.157 4.350 0.000 0.000 0.193 69 E C 1.449 178.157 176.600 0.180 0.000 0.989 69 E CA 1.034 57.520 56.400 0.144 0.000 0.800 69 E CB -0.235 29.537 29.700 0.119 0.000 0.746 69 E HN 0.345 nan 8.360 nan 0.000 0.452 70 F N -0.709 119.308 119.950 0.111 0.000 2.134 70 F HA -0.113 4.414 4.527 0.000 0.000 0.299 70 F C 1.364 177.114 175.800 -0.084 0.000 1.097 70 F CA 1.342 59.349 58.000 0.011 0.000 1.264 70 F CB -0.074 38.946 39.000 0.034 0.000 1.001 70 F HN 0.037 nan 8.300 nan 0.000 0.479 71 F N 0.244 120.426 119.950 0.386 0.000 2.773 71 F HA 0.257 4.785 4.527 0.000 0.000 0.304 71 F C 1.745 177.711 175.800 0.277 0.000 1.129 71 F CA 0.599 58.805 58.000 0.344 0.000 1.378 71 F CB -0.172 39.012 39.000 0.306 0.000 1.095 71 F HN 0.118 nan 8.300 nan 0.000 0.565 72 G N 0.988 109.966 108.800 0.298 0.000 2.153 72 G HA2 -0.316 3.645 3.960 0.000 0.000 0.252 72 G HA3 -0.316 3.645 3.960 0.000 0.000 0.252 72 G C 0.327 175.404 174.900 0.295 0.000 0.994 72 G CA 0.052 45.304 45.100 0.253 0.000 0.698 72 G HN 0.287 nan 8.290 nan 0.000 0.521 73 L N -0.405 120.929 121.223 0.185 0.000 2.479 73 L HA 0.623 4.963 4.340 0.000 0.000 0.248 73 L C 1.461 178.320 176.870 -0.017 0.000 1.205 73 L CA -0.045 54.753 54.840 -0.070 0.000 0.817 73 L CB 0.217 42.210 42.059 -0.109 0.000 1.162 73 L HN 0.289 nan 8.230 nan 0.000 0.486 74 K N 0.767 121.133 120.400 -0.057 0.000 2.412 74 K HA 0.345 4.665 4.320 0.000 0.000 0.284 74 K C -0.439 176.168 176.600 0.012 0.000 1.046 74 K CA -0.307 55.981 56.287 0.001 0.000 0.999 74 K CB -0.345 32.162 32.500 0.013 0.000 0.941 74 K HN 0.377 nan 8.250 nan 0.000 0.474 75 V N 4.435 124.362 119.914 0.022 0.000 2.326 75 V HA 0.079 4.199 4.120 0.000 0.000 0.249 75 V C 1.542 177.646 176.094 0.017 0.000 1.114 75 V CA 0.646 62.960 62.300 0.023 0.000 1.028 75 V CB -0.499 31.343 31.823 0.032 0.000 1.170 75 V HN 1.062 nan 8.190 nan 0.000 0.494 76 T N -0.455 114.107 114.554 0.012 0.000 3.026 76 T HA 0.322 4.673 4.350 0.000 0.000 0.245 76 T C 1.482 176.186 174.700 0.006 0.000 1.004 76 T CA 0.756 62.863 62.100 0.013 0.000 1.069 76 T CB 0.572 69.453 68.868 0.021 0.000 1.005 76 T HN 1.227 nan 8.240 nan 0.000 0.472 77 G N 0.954 109.753 108.800 -0.003 0.000 2.141 77 G HA2 0.199 4.159 3.960 0.000 0.000 0.231 77 G HA3 0.199 4.159 3.960 0.000 0.000 0.231 77 G C 0.045 174.938 174.900 -0.012 0.000 0.984 77 G CA 0.386 45.481 45.100 -0.008 0.000 0.660 77 G HN 1.069 nan 8.290 nan 0.000 0.525 78 K N 0.445 120.837 120.400 -0.014 0.000 2.371 78 K HA 0.906 5.226 4.320 0.000 0.000 0.251 78 K C -2.756 173.821 176.600 -0.038 0.000 0.934 78 K CA -1.311 54.966 56.287 -0.017 0.000 0.798 78 K CB 1.855 34.355 32.500 0.000 0.000 1.204 78 K HN 0.136 nan 8.250 nan 0.000 0.427 79 P HA 0.113 nan 4.420 nan 0.000 0.237 79 P C -1.087 176.154 177.300 -0.098 0.000 1.788 79 P CA -0.107 62.943 63.100 -0.083 0.000 1.061 79 P CB -0.799 30.858 31.700 -0.072 0.000 1.967 80 D N 1.047 121.377 120.400 -0.117 0.000 2.384 80 D HA 0.184 4.824 4.640 0.000 0.000 0.244 80 D C 1.509 177.614 176.300 -0.326 0.000 1.251 80 D CA -0.696 53.210 54.000 -0.157 0.000 0.961 80 D CB 0.312 41.075 40.800 -0.061 0.000 1.116 80 D HN 0.073 nan 8.370 nan 0.000 0.484 81 A N -0.294 122.255 122.820 -0.451 0.000 1.972 81 A HA -0.200 4.120 4.320 0.000 0.000 0.219 81 A C 2.031 179.316 177.584 -0.497 0.000 1.169 81 A CA 1.877 53.666 52.037 -0.414 0.000 0.635 81 A CB -0.933 17.876 19.000 -0.317 0.000 0.810 81 A HN 0.682 nan 8.150 nan 0.000 0.446 82 E N -0.873 118.826 120.200 -0.835 0.000 2.170 82 E HA -0.045 4.305 4.350 0.000 0.000 0.191 82 E C 1.997 178.377 176.600 -0.366 0.000 0.981 82 E CA 1.423 57.492 56.400 -0.552 0.000 0.830 82 E CB -0.323 28.994 29.700 -0.639 0.000 0.775 82 E HN 0.476 nan 8.360 nan 0.000 0.470 83 T N 0.789 115.113 114.554 -0.384 0.000 2.684 83 T HA -0.139 4.212 4.350 0.000 0.000 0.267 83 T C 1.706 176.214 174.700 -0.320 0.000 1.036 83 T CA 1.321 63.237 62.100 -0.306 0.000 1.148 83 T CB -0.230 68.489 68.868 -0.248 0.000 0.863 83 T HN 0.139 nan 8.240 nan 0.000 0.436 84 L N 0.463 121.520 121.223 -0.277 0.000 2.141 84 L HA -0.043 4.297 4.340 0.000 0.000 0.209 84 L C 2.660 179.402 176.870 -0.213 0.000 1.094 84 L CA 1.212 55.912 54.840 -0.234 0.000 0.763 84 L CB -0.399 41.555 42.059 -0.174 0.000 0.908 84 L HN 0.198 nan 8.230 nan 0.000 0.437 85 K N 0.088 120.371 120.400 -0.195 0.000 2.057 85 K HA -0.139 4.181 4.320 0.000 0.000 0.206 85 K C 2.030 178.539 176.600 -0.150 0.000 1.050 85 K CA 1.153 57.361 56.287 -0.133 0.000 0.935 85 K CB 0.063 32.508 32.500 -0.090 0.000 0.715 85 K HN 0.054 nan 8.250 nan 0.000 0.439 86 V N 1.488 121.268 119.914 -0.224 0.000 2.407 86 V HA -0.264 3.857 4.120 0.000 0.000 0.248 86 V C 2.241 178.090 176.094 -0.408 0.000 1.055 86 V CA 1.804 63.917 62.300 -0.312 0.000 1.049 86 V CB -0.335 31.207 31.823 -0.469 0.000 0.662 86 V HN 0.415 nan 8.190 nan 0.000 0.455 87 M N 0.131 119.421 119.600 -0.517 0.000 2.476 87 M HA -0.122 4.358 4.480 0.000 0.000 0.262 87 M C 2.001 178.219 176.300 -0.136 0.000 1.079 87 M CA 1.335 56.243 55.300 -0.652 0.000 1.104 87 M CB -0.260 31.863 32.600 -0.795 0.000 1.409 87 M HN 0.451 nan 8.290 nan 0.000 0.467 88 K N -0.661 119.679 120.400 -0.100 0.000 2.400 88 K HA 0.064 4.384 4.320 0.000 0.000 0.194 88 K C 0.404 177.019 176.600 0.026 0.000 1.033 88 K CA 0.327 56.609 56.287 -0.008 0.000 1.021 88 K CB 0.138 32.625 32.500 -0.023 0.000 0.808 88 K HN 0.088 nan 8.250 nan 0.000 0.505 89 Q N 2.761 122.570 119.800 0.014 0.000 2.313 89 Q HA 0.185 4.526 4.340 0.000 0.000 0.266 89 Q C -2.168 173.870 176.000 0.063 0.000 0.989 89 Q CA -2.265 53.569 55.803 0.051 0.000 0.890 89 Q CB 0.398 29.171 28.738 0.057 0.000 1.200 89 Q HN 0.212 nan 8.270 nan 0.000 0.396 90 P HA 0.017 nan 4.420 nan 0.000 0.265 90 P C -0.413 176.880 177.300 -0.012 0.000 1.187 90 P CA 0.221 63.304 63.100 -0.027 0.000 0.766 90 P CB 0.545 32.179 31.700 -0.109 0.000 0.820 91 R N 1.377 121.832 120.500 -0.075 0.000 2.741 91 R HA 0.529 4.869 4.340 0.000 0.000 0.274 91 R C -1.302 174.936 176.300 -0.104 0.000 1.029 91 R CA -0.940 55.106 56.100 -0.089 0.000 0.880 91 R CB -0.191 30.030 30.300 -0.132 0.000 1.264 91 R HN 0.427 nan 8.270 nan 0.000 0.465 92 C N 1.113 120.330 119.300 -0.138 0.000 2.644 92 C HA 0.547 5.007 4.460 0.000 0.000 0.417 92 C C 1.909 176.963 174.990 0.106 0.000 1.304 92 C CA 0.713 59.730 59.018 -0.001 0.000 2.035 92 C CB 0.077 27.873 27.740 0.093 0.000 2.673 92 C HN 0.928 nan 8.230 nan 0.000 0.602 93 G N 4.067 113.008 108.800 0.234 0.000 2.744 93 G HA2 0.110 4.071 3.960 0.000 0.000 0.211 93 G HA3 0.110 4.071 3.960 0.000 0.000 0.211 93 G C 0.516 175.553 174.900 0.228 0.000 1.143 93 G CA 0.327 45.633 45.100 0.344 0.000 0.788 93 G HN 0.703 nan 8.290 nan 0.000 0.534 94 V N 2.101 122.067 119.914 0.087 0.000 2.637 94 V HA 0.165 4.285 4.120 0.000 0.000 0.296 94 V C -1.706 174.369 176.094 -0.033 0.000 1.046 94 V CA -1.474 60.722 62.300 -0.174 0.000 1.066 94 V CB 1.469 32.928 31.823 -0.607 0.000 0.968 94 V HN 0.052 nan 8.190 nan 0.000 0.483 95 P HA 0.075 nan 4.420 nan 0.000 0.269 95 P C 0.020 177.159 177.300 -0.269 0.000 1.217 95 P CA 0.000 63.019 63.100 -0.136 0.000 0.783 95 P CB 0.517 32.087 31.700 -0.216 0.000 0.898 96 D N -0.399 119.711 120.400 -0.483 0.000 2.333 96 D HA 0.022 4.662 4.640 0.000 0.000 0.208 96 D C 0.566 176.584 176.300 -0.470 0.000 0.984 96 D CA 0.780 54.403 54.000 -0.630 0.000 0.873 96 D CB 0.109 40.140 40.800 -1.282 0.000 0.935 96 D HN 0.184 nan 8.370 nan 0.000 0.521 97 V N -2.394 117.274 119.914 -0.410 0.000 3.001 97 V HA 0.876 4.996 4.120 0.000 0.000 0.314 97 V C 0.031 176.040 176.094 -0.141 0.000 1.099 97 V CA -1.422 60.770 62.300 -0.179 0.000 0.989 97 V CB 1.611 33.383 31.823 -0.085 0.000 1.040 97 V HN -0.026 nan 8.190 nan 0.000 0.434 108 R N -0.387 119.976 120.500 -0.230 0.000 2.549 108 R HA 0.489 4.830 4.340 0.000 0.000 0.259 108 R C -0.606 175.556 176.300 -0.229 0.000 1.095 108 R CA -0.362 55.593 56.100 -0.242 0.000 1.148 108 R CB 0.691 30.913 30.300 -0.130 0.000 1.181 108 R HN 0.125 nan 8.270 nan 0.000 0.571 109 W N 0.607 121.967 121.300 0.100 0.000 2.218 109 W HA 0.136 4.796 4.660 0.000 0.000 0.326 109 W C 1.094 177.664 176.519 0.084 0.000 1.276 109 W CA -0.262 57.145 57.345 0.103 0.000 1.210 109 W CB 0.624 30.172 29.460 0.146 0.000 1.143 109 W HN 0.582 nan 8.180 nan 0.000 0.563 110 E N 1.170 121.584 120.200 0.356 0.000 2.489 110 E HA -0.084 4.266 4.350 0.000 0.000 0.193 110 E C 0.582 177.285 176.600 0.171 0.000 1.057 110 E CA 0.226 56.745 56.400 0.198 0.000 0.866 110 E CB 0.233 30.021 29.700 0.148 0.000 0.916 110 E HN 0.328 nan 8.360 nan 0.000 0.500 111 Q N -0.852 119.069 119.800 0.203 0.000 2.685 111 Q HA 0.116 4.456 4.340 0.000 0.000 0.301 111 Q C 0.293 176.347 176.000 0.091 0.000 0.924 111 Q CA -0.392 55.484 55.803 0.122 0.000 0.755 111 Q CB 0.689 29.466 28.738 0.066 0.000 1.470 111 Q HN 0.006 nan 8.270 nan 0.000 0.434 112 T N -3.040 111.531 114.554 0.028 0.000 3.044 112 T HA 0.131 4.482 4.350 0.000 0.000 0.250 112 T C 0.249 174.820 174.700 -0.215 0.000 1.081 112 T CA 1.021 63.081 62.100 -0.068 0.000 1.040 112 T CB -0.281 68.577 68.868 -0.017 0.000 0.962 112 T HN 0.646 nan 8.240 nan 0.000 0.506 113 H N 0.661 119.578 119.070 -0.256 0.000 2.519 113 H HA 0.689 5.245 4.556 0.000 0.000 0.316 113 H C -1.007 174.108 175.328 -0.354 0.000 1.065 113 H CA -1.155 54.697 56.048 -0.328 0.000 1.264 113 H CB 0.356 29.993 29.762 -0.208 0.000 1.413 113 H HN 0.190 nan 8.280 nan 0.000 0.465 114 L N 3.876 124.470 121.223 -1.048 0.000 2.341 114 L HA 0.492 4.832 4.340 0.000 0.000 0.267 114 L C 0.099 176.567 176.870 -0.670 0.000 1.009 114 L CA -0.998 53.372 54.840 -0.783 0.000 0.819 114 L CB 2.361 44.030 42.059 -0.650 0.000 1.323 114 L HN 0.729 nan 8.230 nan 0.000 0.425 115 T N -1.727 112.584 114.554 -0.405 0.000 2.945 115 T HA 0.692 5.042 4.350 0.000 0.000 0.286 115 T C -0.800 173.874 174.700 -0.044 0.000 1.025 115 T CA -0.585 61.376 62.100 -0.230 0.000 1.039 115 T CB 1.602 70.363 68.868 -0.178 0.000 1.068 115 T HN 0.520 nan 8.240 nan 0.000 0.497 116 Y N -0.867 119.342 120.300 -0.151 0.000 2.588 116 Y HA 0.822 5.373 4.550 0.000 0.000 0.343 116 Y C -0.743 175.153 175.900 -0.006 0.000 1.065 116 Y CA -1.571 56.497 58.100 -0.054 0.000 1.038 116 Y CB 1.799 40.240 38.460 -0.032 0.000 1.297 116 Y HN 0.943 nan 8.280 nan 0.000 0.467 117 R N 2.695 123.293 120.500 0.165 0.000 2.621 117 R HA 0.619 4.959 4.340 0.000 0.000 0.284 117 R C -1.998 174.414 176.300 0.188 0.000 0.998 117 R CA -0.790 55.357 56.100 0.078 0.000 0.895 117 R CB 1.633 31.959 30.300 0.044 0.000 1.195 117 R HN 0.943 nan 8.270 nan 0.000 0.450 118 I N 4.612 125.266 120.570 0.139 0.000 2.291 118 I HA 0.114 4.284 4.170 0.000 0.000 0.290 118 I C 0.945 177.061 176.117 -0.001 0.000 1.050 118 I CA -0.100 61.225 61.300 0.041 0.000 1.245 118 I CB 1.606 39.555 38.000 -0.086 0.000 1.405 118 I HN 0.711 nan 8.210 nan 0.000 0.478 119 E N 4.488 124.710 120.200 0.037 0.000 2.152 119 E HA -0.090 4.260 4.350 0.000 0.000 0.192 119 E C 0.285 176.936 176.600 0.085 0.000 0.983 119 E CA 0.699 57.141 56.400 0.069 0.000 0.818 119 E CB 0.136 29.884 29.700 0.079 0.000 0.758 119 E HN 0.751 nan 8.360 nan 0.000 0.467 120 N N -1.164 117.568 118.700 0.054 0.000 3.020 120 N HA 0.090 4.830 4.740 0.000 0.000 0.248 120 N C -1.729 173.784 175.510 0.006 0.000 1.480 120 N CA -0.588 52.538 53.050 0.127 0.000 0.874 120 N CB 0.666 39.253 38.487 0.167 0.000 1.433 120 N HN -0.183 nan 8.380 nan 0.000 0.530 121 Y N -0.655 119.672 120.300 0.044 0.000 2.442 121 Y HA 0.408 4.958 4.550 0.000 0.000 0.344 121 Y C 0.652 176.272 175.900 -0.467 0.000 0.976 121 Y CA -0.659 57.309 58.100 -0.220 0.000 1.040 121 Y CB 2.198 40.582 38.460 -0.127 0.000 1.228 121 Y HN 0.604 nan 8.280 nan 0.000 0.451 122 T N 4.921 118.897 114.554 -0.964 0.000 2.930 122 T HA 0.113 4.463 4.350 0.000 0.000 0.306 122 T C -1.576 172.987 174.700 -0.228 0.000 1.045 122 T CA -1.312 60.430 62.100 -0.596 0.000 1.134 122 T CB 0.594 69.025 68.868 -0.729 0.000 0.961 122 T HN 0.503 nan 8.240 nan 0.000 0.545 123 P HA 0.147 nan 4.420 nan 0.000 0.249 123 P C 0.383 177.657 177.300 -0.043 0.000 1.229 123 P CA 0.170 63.236 63.100 -0.058 0.000 0.788 123 P CB 0.267 31.947 31.700 -0.032 0.000 1.072 124 D N 0.090 120.470 120.400 -0.034 0.000 2.219 124 D HA -0.010 4.630 4.640 0.000 0.000 0.205 124 D C 0.932 177.228 176.300 -0.007 0.000 0.970 124 D CA 1.012 55.009 54.000 -0.005 0.000 0.851 124 D CB 0.072 40.903 40.800 0.051 0.000 0.943 124 D HN 0.290 nan 8.370 nan 0.000 0.488 125 L N -0.295 120.917 121.223 -0.019 0.000 2.371 125 L HA 0.403 4.743 4.340 0.000 0.000 0.262 125 L C -2.430 174.426 176.870 -0.024 0.000 1.006 125 L CA -2.292 52.544 54.840 -0.008 0.000 0.818 125 L CB 2.337 44.407 42.059 0.018 0.000 1.354 125 L HN -0.361 nan 8.230 nan 0.000 0.415 126 P HA 0.136 nan 4.420 nan 0.000 0.267 126 P C 0.107 177.384 177.300 -0.039 0.000 1.200 126 P CA -0.135 62.940 63.100 -0.041 0.000 0.772 126 P CB 0.574 32.256 31.700 -0.031 0.000 0.855 127 R N 2.109 122.534 120.500 -0.124 0.000 2.117 127 R HA -0.187 4.154 4.340 0.000 0.000 0.243 127 R C 1.996 178.282 176.300 -0.022 0.000 1.143 127 R CA 1.940 57.902 56.100 -0.230 0.000 0.968 127 R CB -0.824 29.137 30.300 -0.565 0.000 0.863 127 R HN 0.532 nan 8.270 nan 0.000 0.444 128 A N 1.013 123.825 122.820 -0.014 0.000 1.968 128 A HA -0.140 4.181 4.320 0.000 0.000 0.217 128 A C 1.424 179.069 177.584 0.102 0.000 1.169 128 A CA 1.425 53.489 52.037 0.044 0.000 0.638 128 A CB -0.142 18.861 19.000 0.004 0.000 0.812 128 A HN 0.142 nan 8.150 nan 0.000 0.446 129 D N -0.190 120.258 120.400 0.080 0.000 2.144 129 D HA -0.077 4.563 4.640 0.000 0.000 0.200 129 D C 2.099 178.494 176.300 0.158 0.000 0.978 129 D CA 1.245 55.312 54.000 0.113 0.000 0.833 129 D CB -0.319 40.521 40.800 0.067 0.000 0.961 129 D HN 0.217 nan 8.370 nan 0.000 0.470 130 V N 1.726 121.735 119.914 0.159 0.000 2.261 130 V HA -0.232 3.888 4.120 0.000 0.000 0.246 130 V C 1.950 178.172 176.094 0.213 0.000 1.047 130 V CA 1.778 64.183 62.300 0.175 0.000 1.015 130 V CB -0.455 31.526 31.823 0.262 0.000 0.642 130 V HN 0.052 nan 8.190 nan 0.000 0.446 131 D N -1.006 119.576 120.400 0.303 0.000 2.133 131 D HA -0.220 4.420 4.640 0.000 0.000 0.195 131 D C 2.090 178.539 176.300 0.248 0.000 0.997 131 D CA 1.787 55.965 54.000 0.297 0.000 0.840 131 D CB -0.405 40.564 40.800 0.282 0.000 0.947 131 D HN 0.588 nan 8.370 nan 0.000 0.452 132 H N 0.145 119.287 119.070 0.120 0.000 2.395 132 H HA 0.084 4.640 4.556 0.000 0.000 0.299 132 H C 1.884 177.244 175.328 0.053 0.000 1.070 132 H CA 1.286 57.380 56.048 0.078 0.000 1.356 132 H CB 0.255 30.042 29.762 0.043 0.000 1.401 132 H HN 0.066 nan 8.280 nan 0.000 0.524 133 A N 1.528 124.386 122.820 0.064 0.000 1.940 133 A HA -0.129 4.191 4.320 0.000 0.000 0.219 133 A C 2.407 180.031 177.584 0.067 0.000 1.176 133 A CA 1.352 53.414 52.037 0.041 0.000 0.631 133 A CB -0.437 18.624 19.000 0.101 0.000 0.814 133 A HN 0.367 nan 8.150 nan 0.000 0.446 134 I N -0.435 120.153 120.570 0.032 0.000 2.277 134 I HA -0.142 4.028 4.170 0.000 0.000 0.243 134 I C 2.397 178.528 176.117 0.024 0.000 1.094 134 I CA 1.572 62.855 61.300 -0.028 0.000 1.393 134 I CB -1.408 36.601 38.000 0.016 0.000 1.078 134 I HN 0.566 nan 8.210 nan 0.000 0.417 135 E N 1.404 121.673 120.200 0.115 0.000 2.085 135 E HA -0.242 4.108 4.350 0.000 0.000 0.194 135 E C 2.126 178.771 176.600 0.076 0.000 0.994 135 E CA 1.380 57.883 56.400 0.172 0.000 0.801 135 E CB 0.124 29.927 29.700 0.172 0.000 0.743 135 E HN 0.347 nan 8.360 nan 0.000 0.453 136 K N -0.281 120.072 120.400 -0.079 0.000 2.155 136 K HA -0.065 4.255 4.320 0.000 0.000 0.203 136 K C 2.072 178.743 176.600 0.118 0.000 1.052 136 K CA 0.742 56.969 56.287 -0.100 0.000 0.948 136 K CB -0.010 32.215 32.500 -0.458 0.000 0.728 136 K HN 0.133 nan 8.250 nan 0.000 0.448 137 A N 0.843 123.747 122.820 0.139 0.000 1.873 137 A HA -0.136 4.184 4.320 0.000 0.000 0.215 137 A C 1.870 179.384 177.584 -0.116 0.000 1.186 137 A CA 1.217 53.236 52.037 -0.030 0.000 0.616 137 A CB -0.667 18.229 19.000 -0.175 0.000 0.823 137 A HN 0.166 nan 8.150 nan 0.000 0.442 138 F N 0.059 119.927 119.950 -0.138 0.000 2.171 138 F HA -0.188 4.339 4.527 0.000 0.000 0.300 138 F C 2.601 178.389 175.800 -0.019 0.000 1.090 138 F CA 1.749 59.579 58.000 -0.285 0.000 1.293 138 F CB -0.534 38.074 39.000 -0.654 0.000 1.013 138 F HN 0.370 nan 8.300 nan 0.000 0.486 139 Q N 0.489 120.412 119.800 0.206 0.000 2.181 139 Q HA -0.207 4.133 4.340 0.000 0.000 0.205 139 Q C 2.183 178.239 176.000 0.092 0.000 0.980 139 Q CA 1.413 57.318 55.803 0.169 0.000 0.862 139 Q CB -0.245 28.556 28.738 0.106 0.000 0.905 139 Q HN 0.461 nan 8.270 nan 0.000 0.429 140 L N -0.931 120.271 121.223 -0.035 0.000 2.042 140 L HA -0.216 4.124 4.340 0.000 0.000 0.210 140 L C 2.062 178.813 176.870 -0.197 0.000 1.076 140 L CA 1.610 56.319 54.840 -0.219 0.000 0.749 140 L CB -0.495 41.268 42.059 -0.494 0.000 0.893 140 L HN 0.405 nan 8.230 nan 0.000 0.432 141 W N -0.356 120.994 121.300 0.083 0.000 2.453 141 W HA -0.137 4.523 4.660 0.000 0.000 0.289 141 W C 2.946 179.572 176.519 0.178 0.000 1.215 141 W CA 0.882 58.300 57.345 0.121 0.000 1.297 141 W CB -0.435 29.101 29.460 0.126 0.000 1.113 141 W HN 0.157 nan 8.180 nan 0.000 0.551 142 S N -0.323 115.651 115.700 0.457 0.000 2.453 142 S HA -0.127 4.344 4.470 0.000 0.000 0.231 142 S C 1.253 175.973 174.600 0.201 0.000 1.005 142 S CA 1.146 59.548 58.200 0.337 0.000 0.949 142 S CB -0.914 62.512 63.200 0.376 0.000 0.774 142 S HN 0.400 nan 8.310 nan 0.000 0.510 143 N N 1.188 119.983 118.700 0.159 0.000 2.223 143 N HA -0.064 4.676 4.740 0.000 0.000 0.185 143 N C 1.309 176.877 175.510 0.096 0.000 1.016 143 N CA 1.431 54.541 53.050 0.099 0.000 0.863 143 N CB -0.084 38.434 38.487 0.052 0.000 0.983 143 N HN 0.570 nan 8.380 nan 0.000 0.429 144 V N -2.687 117.302 119.914 0.126 0.000 3.319 144 V HA 0.307 4.427 4.120 0.000 0.000 0.317 144 V C 0.280 176.465 176.094 0.151 0.000 1.411 144 V CA -0.170 62.204 62.300 0.123 0.000 1.112 144 V CB -0.092 31.801 31.823 0.117 0.000 1.031 144 V HN 0.124 nan 8.190 nan 0.000 0.448 145 T N -3.673 110.976 114.554 0.158 0.000 2.778 145 T HA 0.622 4.972 4.350 0.000 0.000 0.293 145 T C -2.842 171.920 174.700 0.104 0.000 1.144 145 T CA -1.112 61.080 62.100 0.153 0.000 1.010 145 T CB 1.544 70.523 68.868 0.185 0.000 1.325 145 T HN -0.009 nan 8.240 nan 0.000 0.515 146 P HA 0.304 nan 4.420 nan 0.000 0.249 146 P C 0.110 177.389 177.300 -0.034 0.000 1.229 146 P CA -0.216 62.907 63.100 0.038 0.000 0.788 146 P CB -0.217 31.515 31.700 0.053 0.000 1.072 147 L N 0.636 121.807 121.223 -0.088 0.000 2.499 147 L HA 0.128 4.468 4.340 0.000 0.000 0.273 147 L C 1.026 177.691 176.870 -0.343 0.000 1.195 147 L CA 0.512 55.169 54.840 -0.306 0.000 0.882 147 L CB -0.130 41.730 42.059 -0.331 0.000 1.133 147 L HN 0.073 nan 8.230 nan 0.000 0.483 148 T N -0.617 113.621 114.554 -0.527 0.000 2.916 148 T HA 0.761 5.112 4.350 0.000 0.000 0.292 148 T C -0.728 173.529 174.700 -0.738 0.000 1.064 148 T CA -0.752 61.139 62.100 -0.347 0.000 1.011 148 T CB 1.814 70.687 68.868 0.008 0.000 1.152 148 T HN 0.164 nan 8.240 nan 0.000 0.510 149 F N -0.296 119.659 119.950 0.008 0.000 2.581 149 F HA 0.619 5.147 4.527 0.000 0.000 0.311 149 F C 0.067 175.854 175.800 -0.022 0.000 1.113 149 F CA -0.667 57.218 58.000 -0.193 0.000 0.935 149 F CB 2.879 41.638 39.000 -0.402 0.000 1.232 149 F HN 0.653 nan 8.300 nan 0.000 0.445 150 T N 2.321 116.907 114.554 0.053 0.000 2.848 150 T HA 0.286 4.637 4.350 0.000 0.000 0.285 150 T C -0.797 173.698 174.700 -0.341 0.000 0.995 150 T CA -0.892 61.201 62.100 -0.012 0.000 0.970 150 T CB 1.600 70.526 68.868 0.096 0.000 0.976 150 T HN 0.468 nan 8.240 nan 0.000 0.441 151 K N 3.395 123.488 120.400 -0.511 0.000 2.312 151 K HA 0.473 4.794 4.320 0.000 0.000 0.287 151 K C 0.023 176.402 176.600 -0.369 0.000 1.062 151 K CA -0.579 55.202 56.287 -0.844 0.000 0.934 151 K CB 0.341 32.435 32.500 -0.677 0.000 1.027 151 K HN 0.495 nan 8.250 nan 0.000 0.478 152 V N 1.515 121.244 119.914 -0.308 0.000 2.532 152 V HA 0.322 4.442 4.120 0.000 0.000 0.295 152 V C 0.614 176.650 176.094 -0.097 0.000 1.041 152 V CA -0.217 61.996 62.300 -0.145 0.000 0.926 152 V CB 1.594 33.358 31.823 -0.099 0.000 0.992 152 V HN 0.825 nan 8.190 nan 0.000 0.457 153 S N 0.736 116.409 115.700 -0.046 0.000 2.577 153 S HA 0.593 5.063 4.470 0.000 0.000 0.219 153 S C 0.424 175.029 174.600 0.008 0.000 0.962 153 S CA 0.565 58.761 58.200 -0.007 0.000 0.921 153 S CB -0.656 62.547 63.200 0.005 0.000 0.789 153 S HN 1.815 nan 8.310 nan 0.000 0.497 154 E N -0.526 119.673 120.200 -0.002 0.000 2.435 154 E HA 0.623 4.973 4.350 0.000 0.000 0.277 154 E C 0.211 176.813 176.600 0.004 0.000 1.106 154 E CA -0.412 55.994 56.400 0.009 0.000 0.868 154 E CB -0.269 29.438 29.700 0.011 0.000 1.454 154 E HN 1.633 nan 8.360 nan 0.000 0.452 155 G N -0.472 108.335 108.800 0.011 0.000 2.693 155 G HA2 0.029 3.989 3.960 0.000 0.000 0.226 155 G HA3 0.029 3.989 3.960 0.000 0.000 0.226 155 G C -0.330 174.580 174.900 0.016 0.000 1.354 155 G CA -0.011 45.095 45.100 0.011 0.000 0.873 155 G HN 0.793 nan 8.290 nan 0.000 0.562 156 Q N 0.097 119.907 119.800 0.017 0.000 2.241 156 Q HA 0.645 4.985 4.340 0.000 0.000 0.254 156 Q C 0.537 176.546 176.000 0.016 0.000 0.917 156 Q CA 0.261 56.079 55.803 0.026 0.000 0.919 156 Q CB 1.639 30.395 28.738 0.030 0.000 1.237 156 Q HN 1.247 nan 8.270 nan 0.000 0.434 157 A N 2.230 125.066 122.820 0.025 0.000 2.288 157 A HA 0.348 4.669 4.320 0.000 0.000 0.328 157 A C 0.436 178.033 177.584 0.022 0.000 1.123 157 A CA -0.518 51.522 52.037 0.006 0.000 0.861 157 A CB 0.649 19.660 19.000 0.018 0.000 1.272 157 A HN 0.716 nan 8.150 nan 0.000 0.490 158 D N -0.152 120.217 120.400 -0.051 0.000 2.117 158 D HA -0.055 4.585 4.640 0.000 0.000 0.197 158 D C 0.138 176.495 176.300 0.095 0.000 0.987 158 D CA 1.765 55.711 54.000 -0.089 0.000 0.829 158 D CB 0.030 40.495 40.800 -0.559 0.000 0.961 158 D HN 0.456 nan 8.370 nan 0.000 0.460 159 I N 1.766 122.403 120.570 0.112 0.000 2.437 159 I HA 0.113 4.284 4.170 0.000 0.000 0.279 159 I C -0.306 175.951 176.117 0.235 0.000 1.028 159 I CA -0.367 61.070 61.300 0.227 0.000 1.142 159 I CB 1.316 39.491 38.000 0.290 0.000 1.266 159 I HN -0.298 nan 8.210 nan 0.000 0.461 160 M N 7.071 126.791 119.600 0.200 0.000 2.157 160 M HA 0.500 4.980 4.480 0.000 0.000 0.354 160 M C -0.447 175.976 176.300 0.204 0.000 1.170 160 M CA -0.260 55.152 55.300 0.186 0.000 1.060 160 M CB 1.422 34.114 32.600 0.153 0.000 1.615 160 M HN 0.379 nan 8.290 nan 0.000 0.460 161 I N 2.701 123.385 120.570 0.189 0.000 2.378 161 I HA 0.443 4.613 4.170 0.000 0.000 0.291 161 I C -0.031 176.136 176.117 0.083 0.000 0.992 161 I CA -0.207 61.186 61.300 0.155 0.000 1.154 161 I CB 1.836 39.933 38.000 0.161 0.000 1.315 161 I HN 0.776 nan 8.210 nan 0.000 0.448 162 S N 4.581 120.304 115.700 0.039 0.000 2.607 162 S HA 0.698 5.168 4.470 0.000 0.000 0.273 162 S C -1.080 173.404 174.600 -0.193 0.000 1.148 162 S CA -0.851 57.339 58.200 -0.016 0.000 0.833 162 S CB 1.672 64.882 63.200 0.016 0.000 1.130 162 S HN 0.245 nan 8.310 nan 0.000 0.470 163 F N 1.076 121.046 119.950 0.034 0.000 2.444 163 F HA 0.729 5.256 4.527 0.000 0.000 0.342 163 F C 0.196 176.006 175.800 0.018 0.000 1.121 163 F CA -0.654 57.372 58.000 0.044 0.000 0.997 163 F CB 2.003 41.010 39.000 0.012 0.000 1.130 163 F HN 0.685 nan 8.300 nan 0.000 0.454 164 V N -0.891 119.106 119.914 0.138 0.000 3.188 164 V HA 1.041 5.161 4.120 0.000 0.000 0.305 164 V C -0.806 175.375 176.094 0.145 0.000 1.232 164 V CA -1.206 61.121 62.300 0.046 0.000 1.043 164 V CB 1.135 32.802 31.823 -0.260 0.000 1.068 164 V HN 0.950 nan 8.190 nan 0.000 0.439 165 R N -0.003 120.606 120.500 0.181 0.000 2.795 165 R HA 0.956 5.296 4.340 0.000 0.000 0.275 165 R C 0.912 177.400 176.300 0.314 0.000 0.981 165 R CA 0.559 56.806 56.100 0.245 0.000 0.917 165 R CB 0.801 31.198 30.300 0.160 0.000 1.202 165 R HN 2.872 nan 8.270 nan 0.000 0.469 166 G N 1.049 110.048 108.800 0.332 0.000 2.661 166 G HA2 -0.274 3.686 3.960 0.000 0.000 0.327 166 G HA3 -0.274 3.686 3.960 0.000 0.000 0.327 166 G C -0.224 174.864 174.900 0.314 0.000 1.320 166 G CA 0.595 45.859 45.100 0.273 0.000 0.997 166 G HN 0.942 nan 8.290 nan 0.000 0.543 167 D N 2.409 122.904 120.400 0.158 0.000 2.348 167 D HA 0.328 4.968 4.640 0.000 0.000 0.253 167 D C 0.634 176.992 176.300 0.097 0.000 1.161 167 D CA 0.718 54.736 54.000 0.030 0.000 0.876 167 D CB 0.274 41.070 40.800 -0.007 0.000 1.160 167 D HN 0.739 nan 8.370 nan 0.000 0.459 168 H N 0.036 119.111 119.070 0.010 0.000 2.885 168 H HA 0.288 4.844 4.556 0.000 0.000 0.237 168 H C 0.867 176.190 175.328 -0.009 0.000 1.229 168 H CA -0.148 55.900 56.048 -0.000 0.000 0.947 168 H CB -0.138 29.614 29.762 -0.017 0.000 2.223 168 H HN 0.567 nan 8.280 nan 0.000 0.628 169 R N 1.142 121.554 120.500 -0.146 0.000 3.854 169 R HA -0.178 4.162 4.340 0.000 0.000 0.430 169 R C 0.325 176.572 176.300 -0.088 0.000 1.068 169 R CA 1.643 57.694 56.100 -0.081 0.000 1.104 169 R CB -3.197 27.096 30.300 -0.013 0.000 1.729 169 R HN 0.657 nan 8.270 nan 0.000 0.533 170 D N -2.259 118.050 120.400 -0.151 0.000 2.469 170 D HA 0.227 4.868 4.640 0.000 0.000 0.213 170 D C 0.556 176.808 176.300 -0.081 0.000 1.135 170 D CA 0.274 54.236 54.000 -0.062 0.000 0.834 170 D CB 0.082 40.967 40.800 0.142 0.000 1.009 170 D HN 0.609 nan 8.370 nan 0.000 0.507 171 N N -1.213 117.401 118.700 -0.143 0.000 2.948 171 N HA -0.158 4.582 4.740 0.000 0.000 0.239 171 N C -0.979 174.440 175.510 -0.152 0.000 0.954 171 N CA 1.208 54.183 53.050 -0.126 0.000 0.941 171 N CB -1.501 36.934 38.487 -0.088 0.000 1.101 171 N HN 0.106 nan 8.380 nan 0.000 0.579 172 S N 0.335 115.914 115.700 -0.200 0.000 2.130 172 S HA 0.368 4.839 4.470 0.000 0.000 0.165 172 S C -2.679 171.810 174.600 -0.185 0.000 1.677 172 S CA -0.837 57.238 58.200 -0.208 0.000 1.227 172 S CB 1.632 64.600 63.200 -0.386 0.000 1.115 172 S HN 0.025 nan 8.310 nan 0.000 0.452 173 P HA 0.228 nan 4.420 nan 0.000 0.271 173 P C -0.237 177.076 177.300 0.021 0.000 1.216 173 P CA -0.303 62.742 63.100 -0.090 0.000 0.771 173 P CB 0.279 31.957 31.700 -0.035 0.000 0.864 174 F N 1.915 122.044 119.950 0.298 0.000 2.426 174 F HA 0.150 4.677 4.527 0.000 0.000 0.309 174 F C 1.648 177.510 175.800 0.105 0.000 1.246 174 F CA 0.401 58.502 58.000 0.168 0.000 1.229 174 F CB 0.074 39.145 39.000 0.119 0.000 1.255 174 F HN 0.375 nan 8.300 nan 0.000 0.558 175 D N -1.527 119.060 120.400 0.313 0.000 2.582 175 D HA 0.368 5.009 4.640 0.000 0.000 0.246 175 D C 0.581 176.945 176.300 0.107 0.000 1.334 175 D CA 0.388 54.488 54.000 0.166 0.000 0.805 175 D CB 0.088 40.974 40.800 0.142 0.000 1.087 175 D HN 0.794 nan 8.370 nan 0.000 0.499 176 G N 0.917 109.779 108.800 0.103 0.000 2.660 176 G HA2 -0.147 3.813 3.960 0.000 0.000 0.247 176 G HA3 -0.147 3.813 3.960 0.000 0.000 0.247 176 G C -2.712 172.186 174.900 -0.003 0.000 1.328 176 G CA -0.835 44.294 45.100 0.048 0.000 0.884 176 G HN 0.157 nan 8.290 nan 0.000 0.531 177 P HA 0.381 nan 4.420 nan 0.000 0.263 177 P C 1.056 178.331 177.300 -0.042 0.000 1.175 177 P CA 2.275 65.346 63.100 -0.048 0.000 0.761 177 P CB 0.321 32.000 31.700 -0.034 0.000 0.794 178 G N 2.111 110.868 108.800 -0.072 0.000 2.645 178 G HA2 0.175 4.135 3.960 0.000 0.000 0.239 178 G HA3 0.175 4.135 3.960 0.000 0.000 0.239 178 G C 0.477 175.319 174.900 -0.097 0.000 1.331 178 G CA 0.097 45.152 45.100 -0.075 0.000 0.890 178 G HN 0.979 nan 8.290 nan 0.000 0.572 179 G N 0.164 108.936 108.800 -0.046 0.000 2.591 179 G HA2 -0.177 3.784 3.960 0.000 0.000 0.298 179 G HA3 -0.177 3.784 3.960 0.000 0.000 0.298 179 G C 0.537 175.428 174.900 -0.015 0.000 1.195 179 G CA 1.282 46.390 45.100 0.015 0.000 0.989 179 G HN 2.407 nan 8.290 nan 0.000 0.551 180 N N 1.783 120.527 118.700 0.074 0.000 2.434 180 N HA 0.269 5.009 4.740 0.000 0.000 0.268 180 N C 1.527 177.008 175.510 -0.049 0.000 1.256 180 N CA 0.396 53.518 53.050 0.119 0.000 0.914 180 N CB 0.422 39.101 38.487 0.320 0.000 1.088 180 N HN 0.476 nan 8.380 nan 0.000 0.478 181 L N 1.893 123.033 121.223 -0.138 0.000 2.354 181 L HA 0.356 4.696 4.340 0.000 0.000 0.212 181 L C 0.792 177.546 176.870 -0.193 0.000 1.091 181 L CA 0.293 54.984 54.840 -0.248 0.000 0.828 181 L CB -0.177 41.719 42.059 -0.271 0.000 0.973 181 L HN 0.634 nan 8.230 nan 0.000 0.461 182 A N -1.030 121.731 122.820 -0.097 0.000 2.522 182 A HA 0.567 4.887 4.320 0.000 0.000 0.291 182 A C -1.444 176.200 177.584 0.100 0.000 1.039 182 A CA -0.648 51.322 52.037 -0.112 0.000 0.643 182 A CB 0.829 19.698 19.000 -0.218 0.000 1.310 182 A HN 0.313 nan 8.150 nan 0.000 0.436 183 H N -1.255 117.880 119.070 0.109 0.000 2.981 183 H HA 0.883 5.439 4.556 0.000 0.000 0.327 183 H C -0.713 174.452 175.328 -0.272 0.000 1.342 183 H CA -0.704 55.286 56.048 -0.096 0.000 1.123 183 H CB 1.448 31.102 29.762 -0.181 0.000 1.851 183 H HN 1.974 nan 8.280 nan 0.000 0.531 184 A N 1.047 123.745 122.820 -0.204 0.000 2.594 184 A HA 0.577 4.897 4.320 0.000 0.000 0.295 184 A C -2.053 175.235 177.584 -0.492 0.000 1.071 184 A CA -0.764 51.134 52.037 -0.232 0.000 0.685 184 A CB 1.550 20.527 19.000 -0.038 0.000 1.285 184 A HN 0.388 nan 8.150 nan 0.000 0.405 185 F N 1.342 121.192 119.950 -0.166 0.000 2.425 185 F HA 0.459 4.986 4.527 0.000 0.000 0.331 185 F C 1.073 176.803 175.800 -0.116 0.000 1.085 185 F CA -0.345 57.550 58.000 -0.176 0.000 1.028 185 F CB 1.246 40.143 39.000 -0.172 0.000 1.177 185 F HN 0.489 nan 8.300 nan 0.000 0.487 186 Q N 2.469 122.261 119.800 -0.014 0.000 2.524 186 Q HA 0.154 4.494 4.340 0.000 0.000 0.246 186 Q C -2.250 173.639 176.000 -0.184 0.000 1.063 186 Q CA -1.517 54.232 55.803 -0.090 0.000 0.945 186 Q CB -0.043 28.615 28.738 -0.133 0.000 1.292 186 Q HN 0.230 nan 8.270 nan 0.000 0.518 187 P HA 0.163 nan 4.420 nan 0.000 0.267 187 P C -0.273 176.536 177.300 -0.819 0.000 1.200 187 P CA 0.498 62.953 63.100 -1.075 0.000 0.772 187 P CB 0.417 31.239 31.700 -1.463 0.000 0.855 188 G N 1.813 110.037 108.800 -0.960 0.000 2.336 188 G HA2 0.300 4.260 3.960 0.000 0.000 0.300 188 G HA3 0.300 4.260 3.960 0.000 0.000 0.300 188 G C -3.349 171.476 174.900 -0.125 0.000 1.375 188 G CA -0.850 44.010 45.100 -0.399 0.000 0.885 188 G HN 0.355 nan 8.290 nan 0.000 0.599 189 P HA 0.529 nan 4.420 nan 0.000 0.274 189 P C 1.182 178.489 177.300 0.012 0.000 1.256 189 P CA 1.418 64.546 63.100 0.046 0.000 0.795 189 P CB 0.967 32.680 31.700 0.022 0.000 1.038 190 G N 0.898 109.713 108.800 0.024 0.000 2.543 190 G HA2 -0.346 3.614 3.960 0.000 0.000 0.286 190 G HA3 -0.346 3.614 3.960 0.000 0.000 0.286 190 G C 0.840 175.722 174.900 -0.030 0.000 1.153 190 G CA 0.251 45.341 45.100 -0.016 0.000 0.968 190 G HN 0.579 nan 8.290 nan 0.000 0.544 191 I N 3.502 123.994 120.570 -0.130 0.000 3.428 191 I HA 0.297 4.467 4.170 0.000 0.000 0.286 191 I C 1.882 177.875 176.117 -0.208 0.000 1.287 191 I CA 0.930 62.080 61.300 -0.249 0.000 1.396 191 I CB -0.814 36.862 38.000 -0.541 0.000 1.062 191 I HN 0.767 nan 8.210 nan 0.000 0.471 192 G N 0.478 109.229 108.800 -0.082 0.000 2.224 192 G HA2 0.225 4.185 3.960 0.000 0.000 0.239 192 G HA3 0.225 4.185 3.960 0.000 0.000 0.239 192 G C 1.083 176.105 174.900 0.202 0.000 1.240 192 G CA 0.324 45.428 45.100 0.007 0.000 0.896 192 G HN 0.669 nan 8.290 nan 0.000 0.496 193 G N 2.238 111.187 108.800 0.249 0.000 2.234 193 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 193 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 193 G C 0.287 175.366 174.900 0.299 0.000 0.987 193 G CA 0.468 45.823 45.100 0.426 0.000 0.625 193 G HN 0.826 nan 8.290 nan 0.000 0.532 194 D N 0.991 121.531 120.400 0.234 0.000 2.362 194 D HA 0.614 5.254 4.640 0.000 0.000 0.242 194 D C 0.498 176.881 176.300 0.137 0.000 1.132 194 D CA 1.095 55.203 54.000 0.179 0.000 0.907 194 D CB 1.350 42.211 40.800 0.102 0.000 1.195 194 D HN 0.877 nan 8.370 nan 0.000 0.429 195 A N 2.168 125.039 122.820 0.085 0.000 2.343 195 A HA 0.489 4.810 4.320 0.000 0.000 0.308 195 A C -1.091 176.468 177.584 -0.042 0.000 1.092 195 A CA -0.635 51.351 52.037 -0.085 0.000 0.751 195 A CB 0.679 19.579 19.000 -0.165 0.000 1.203 195 A HN 0.679 nan 8.150 nan 0.000 0.452 196 H N 1.162 120.091 119.070 -0.234 0.000 2.505 196 H HA 0.515 5.071 4.556 0.000 0.000 0.338 196 H C -1.481 173.571 175.328 -0.460 0.000 1.057 196 H CA -0.432 55.496 56.048 -0.200 0.000 1.202 196 H CB 1.656 31.427 29.762 0.014 0.000 1.466 196 H HN 0.589 nan 8.280 nan 0.000 0.499 197 F N 1.165 120.967 119.950 -0.247 0.000 2.443 197 F HA 0.091 4.619 4.527 0.000 0.000 0.335 197 F C 0.515 176.114 175.800 -0.334 0.000 1.104 197 F CA -0.892 56.853 58.000 -0.424 0.000 1.013 197 F CB 1.222 39.636 39.000 -0.976 0.000 1.136 197 F HN 0.517 nan 8.300 nan 0.000 0.470 198 D N 2.275 122.411 120.400 -0.440 0.000 2.339 198 D HA 0.016 4.657 4.640 0.000 0.000 0.256 198 D C 0.886 177.275 176.300 0.149 0.000 1.214 198 D CA 0.168 53.779 54.000 -0.648 0.000 0.877 198 D CB 1.088 41.226 40.800 -1.104 0.000 1.111 198 D HN 0.561 nan 8.370 nan 0.000 0.478 199 E N 2.431 122.754 120.200 0.204 0.000 2.347 199 E HA -0.102 4.248 4.350 0.000 0.000 0.196 199 E C 0.578 177.263 176.600 0.142 0.000 1.008 199 E CA 0.737 57.324 56.400 0.311 0.000 0.852 199 E CB 0.131 29.978 29.700 0.244 0.000 0.783 199 E HN 0.413 nan 8.360 nan 0.000 0.505 200 D N 0.787 121.217 120.400 0.050 0.000 2.378 200 D HA -0.057 4.583 4.640 0.000 0.000 0.227 200 D C -0.118 176.119 176.300 -0.105 0.000 1.012 200 D CA 0.503 54.495 54.000 -0.013 0.000 0.905 200 D CB 0.053 40.853 40.800 0.001 0.000 0.895 200 D HN 0.233 nan 8.370 nan 0.000 0.532 201 E N 0.479 120.555 120.200 -0.206 0.000 2.319 201 E HA 0.170 4.520 4.350 0.000 0.000 0.268 201 E C 0.346 176.631 176.600 -0.525 0.000 1.050 201 E CA -0.532 55.599 56.400 -0.448 0.000 0.878 201 E CB 1.351 30.516 29.700 -0.893 0.000 1.066 201 E HN -0.000 nan 8.360 nan 0.000 0.406 202 R N 2.247 122.476 120.500 -0.451 0.000 2.248 202 R HA 0.108 4.448 4.340 0.000 0.000 0.337 202 R C -0.904 175.091 176.300 -0.508 0.000 1.085 202 R CA -0.291 55.583 56.100 -0.377 0.000 0.934 202 R CB 0.141 30.275 30.300 -0.277 0.000 1.034 202 R HN 0.408 nan 8.270 nan 0.000 0.465 203 W N 4.139 125.424 121.300 -0.025 0.000 2.311 203 W HA 0.176 4.836 4.660 0.000 0.000 0.310 203 W C 0.661 177.143 176.519 -0.063 0.000 1.274 203 W CA -0.297 57.036 57.345 -0.020 0.000 1.215 203 W CB 1.444 30.904 29.460 0.001 0.000 1.227 203 W HN 0.523 nan 8.180 nan 0.000 0.523 204 T N -0.753 113.894 114.554 0.154 0.000 2.910 204 T HA 0.347 4.697 4.350 0.000 0.000 0.287 204 T C 0.190 174.931 174.700 0.069 0.000 1.050 204 T CA -1.027 61.090 62.100 0.027 0.000 1.011 204 T CB 1.609 70.404 68.868 -0.122 0.000 1.195 204 T HN 0.426 nan 8.240 nan 0.000 0.540 205 N N 0.439 119.161 118.700 0.037 0.000 2.282 205 N HA 0.186 4.926 4.740 0.000 0.000 0.240 205 N C -0.260 175.294 175.510 0.074 0.000 1.182 205 N CA -0.635 52.462 53.050 0.078 0.000 0.874 205 N CB -0.316 38.221 38.487 0.083 0.000 1.126 205 N HN 0.778 nan 8.380 nan 0.000 0.516 206 N N -0.203 118.497 118.700 -0.001 0.000 3.506 206 N HA 0.168 4.908 4.740 0.000 0.000 0.331 206 N C 0.249 175.659 175.510 -0.166 0.000 1.631 206 N CA -0.845 52.234 53.050 0.049 0.000 0.786 206 N CB -0.359 38.202 38.487 0.123 0.000 2.023 206 N HN -0.090 nan 8.380 nan 0.000 0.621 207 F N -0.320 119.545 119.950 -0.142 0.000 2.641 207 F HA 0.351 4.878 4.527 0.000 0.000 0.298 207 F C 0.516 176.149 175.800 -0.278 0.000 1.146 207 F CA -0.204 57.654 58.000 -0.237 0.000 1.464 207 F CB -0.222 38.851 39.000 0.122 0.000 1.101 207 F HN 0.052 nan 8.300 nan 0.000 0.585 208 R N 2.437 122.388 120.500 -0.915 0.000 2.543 208 R HA 0.130 4.471 4.340 0.000 0.000 0.277 208 R C 0.044 176.004 176.300 -0.567 0.000 1.074 208 R CA -0.325 55.295 56.100 -0.801 0.000 1.076 208 R CB 0.422 30.311 30.300 -0.684 0.000 0.993 208 R HN 0.387 nan 8.270 nan 0.000 0.459 209 E N 2.316 122.146 120.200 -0.617 0.000 2.376 209 E HA -0.009 4.341 4.350 0.000 0.000 0.266 209 E C -0.944 175.102 176.600 -0.924 0.000 1.009 209 E CA 0.550 56.373 56.400 -0.961 0.000 0.902 209 E CB 0.431 29.300 29.700 -1.385 0.000 0.972 209 E HN 0.351 nan 8.360 nan 0.000 0.439 210 Y N 1.801 121.791 120.300 -0.516 0.000 2.335 210 Y HA 0.114 4.665 4.550 0.000 0.000 0.338 210 Y C 0.678 176.513 175.900 -0.108 0.000 0.977 210 Y CA -0.921 56.859 58.100 -0.534 0.000 1.114 210 Y CB 1.098 39.051 38.460 -0.844 0.000 1.182 210 Y HN 0.450 nan 8.280 nan 0.000 0.463 211 N N 3.810 122.596 118.700 0.144 0.000 2.438 211 N HA -0.072 4.668 4.740 0.000 0.000 0.267 211 N C 0.786 176.552 175.510 0.427 0.000 1.222 211 N CA 0.104 53.253 53.050 0.165 0.000 0.930 211 N CB 0.789 39.181 38.487 -0.159 0.000 1.083 211 N HN 0.818 nan 8.380 nan 0.000 0.476 212 L N 5.679 127.144 121.223 0.404 0.000 2.046 212 L HA -0.149 4.191 4.340 0.000 0.000 0.208 212 L C 2.249 179.200 176.870 0.134 0.000 1.077 212 L CA 1.970 56.947 54.840 0.228 0.000 0.747 212 L CB -1.079 41.000 42.059 0.033 0.000 0.896 212 L HN 0.750 nan 8.230 nan 0.000 0.432 213 H N -0.432 118.699 119.070 0.101 0.000 2.352 213 H HA -0.217 4.340 4.556 0.000 0.000 0.299 213 H C 2.334 177.747 175.328 0.142 0.000 1.097 213 H CA 2.216 58.310 56.048 0.076 0.000 1.311 213 H CB -0.068 29.750 29.762 0.092 0.000 1.377 213 H HN 0.291 nan 8.280 nan 0.000 0.504 214 R N 0.195 120.772 120.500 0.127 0.000 2.081 214 R HA -0.054 4.287 4.340 0.000 0.000 0.235 214 R C 2.189 178.589 176.300 0.166 0.000 1.131 214 R CA 1.761 57.928 56.100 0.112 0.000 0.960 214 R CB -0.857 29.669 30.300 0.377 0.000 0.856 214 R HN 0.312 nan 8.270 nan 0.000 0.436 215 V N 0.863 120.968 119.914 0.317 0.000 2.453 215 V HA -0.080 4.041 4.120 0.000 0.000 0.247 215 V C 2.360 178.650 176.094 0.326 0.000 1.048 215 V CA 1.692 64.215 62.300 0.372 0.000 1.049 215 V CB -0.824 31.329 31.823 0.549 0.000 0.672 215 V HN 0.535 nan 8.190 nan 0.000 0.457 216 A N 0.182 123.160 122.820 0.263 0.000 1.933 216 A HA -0.092 4.228 4.320 0.000 0.000 0.218 216 A C 2.429 180.044 177.584 0.052 0.000 1.175 216 A CA 1.932 54.102 52.037 0.221 0.000 0.628 216 A CB -0.701 18.322 19.000 0.039 0.000 0.814 216 A HN 0.550 nan 8.150 nan 0.000 0.444 217 A N -0.833 121.973 122.820 -0.024 0.000 1.902 217 A HA -0.196 4.125 4.320 0.000 0.000 0.217 217 A C 2.003 179.744 177.584 0.262 0.000 1.181 217 A CA 2.087 54.130 52.037 0.009 0.000 0.623 217 A CB -0.869 17.996 19.000 -0.226 0.000 0.818 217 A HN 0.828 nan 8.150 nan 0.000 0.443 218 H N -0.791 118.351 119.070 0.119 0.000 2.299 218 H HA 0.009 4.566 4.556 0.000 0.000 0.302 218 H C 2.274 177.624 175.328 0.036 0.000 1.078 218 H CA 2.776 58.899 56.048 0.124 0.000 1.323 218 H CB -0.154 29.683 29.762 0.124 0.000 1.381 218 H HN 0.460 nan 8.280 nan 0.000 0.498 219 E N 1.417 121.769 120.200 0.253 0.000 2.058 219 E HA -0.143 4.207 4.350 0.000 0.000 0.194 219 E C 2.301 178.886 176.600 -0.025 0.000 0.997 219 E CA 1.464 57.947 56.400 0.139 0.000 0.801 219 E CB -1.044 28.607 29.700 -0.083 0.000 0.746 219 E HN 0.624 nan 8.360 nan 0.000 0.450 220 L N 0.159 121.324 121.223 -0.097 0.000 2.191 220 L HA 0.010 4.350 4.340 0.000 0.000 0.212 220 L C 3.003 179.647 176.870 -0.376 0.000 1.103 220 L CA 0.833 55.534 54.840 -0.231 0.000 0.769 220 L CB -0.620 41.182 42.059 -0.427 0.000 0.908 220 L HN 0.496 nan 8.230 nan 0.000 0.438 221 G N -0.507 108.036 108.800 -0.429 0.000 2.513 221 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 221 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 221 G C 1.361 175.974 174.900 -0.478 0.000 1.160 221 G CA 0.797 45.465 45.100 -0.720 0.000 0.767 221 G HN 0.382 nan 8.290 nan 0.000 0.571 222 H N 0.683 119.598 119.070 -0.258 0.000 2.353 222 H HA -0.009 4.547 4.556 0.000 0.000 0.300 222 H C 3.032 178.291 175.328 -0.116 0.000 1.090 222 H CA 1.409 57.339 56.048 -0.198 0.000 1.327 222 H CB -0.476 29.171 29.762 -0.191 0.000 1.383 222 H HN 0.304 nan 8.280 nan 0.000 0.508 223 S N 0.505 116.237 115.700 0.054 0.000 2.419 223 S HA -0.061 4.409 4.470 0.000 0.000 0.235 223 S C 2.187 176.965 174.600 0.297 0.000 1.019 223 S CA 0.681 58.986 58.200 0.174 0.000 0.982 223 S CB -0.089 63.216 63.200 0.174 0.000 0.789 223 S HN 0.285 nan 8.310 nan 0.000 0.490 224 L N -0.154 121.136 121.223 0.112 0.000 2.585 224 L HA 0.299 4.639 4.340 0.000 0.000 0.226 224 L C 1.563 178.545 176.870 0.187 0.000 1.113 224 L CA 0.410 55.382 54.840 0.220 0.000 0.876 224 L CB 0.126 42.142 42.059 -0.072 0.000 1.072 224 L HN 0.487 nan 8.230 nan 0.000 0.468 225 G N -0.006 108.801 108.800 0.012 0.000 2.183 225 G HA2 -0.161 3.799 3.960 0.000 0.000 0.168 225 G HA3 -0.161 3.799 3.960 0.000 0.000 0.168 225 G C -0.002 174.854 174.900 -0.073 0.000 1.008 225 G CA -0.613 44.462 45.100 -0.043 0.000 0.677 225 G HN 0.091 nan 8.290 nan 0.000 0.498 226 L N 1.072 122.221 121.223 -0.123 0.000 2.399 226 L HA 0.745 5.085 4.340 0.000 0.000 0.265 226 L C 0.727 177.540 176.870 -0.095 0.000 1.089 226 L CA -0.589 54.169 54.840 -0.137 0.000 0.802 226 L CB 1.603 43.523 42.059 -0.231 0.000 1.180 226 L HN 0.162 nan 8.230 nan 0.000 0.454 227 S N -1.855 113.808 115.700 -0.061 0.000 2.759 227 S HA 0.426 4.896 4.470 0.000 0.000 0.310 227 S C -0.638 173.987 174.600 0.041 0.000 1.123 227 S CA -0.727 57.459 58.200 -0.024 0.000 0.959 227 S CB 1.120 64.305 63.200 -0.024 0.000 1.172 227 S HN 0.480 nan 8.310 nan 0.000 0.539 228 H N 0.448 119.596 119.070 0.130 0.000 2.732 228 H HA 0.300 4.856 4.556 0.000 0.000 0.351 228 H C 0.191 175.667 175.328 0.246 0.000 1.090 228 H CA 0.040 56.198 56.048 0.184 0.000 1.431 228 H CB 0.715 30.583 29.762 0.175 0.000 1.447 228 H HN 0.332 nan 8.280 nan 0.000 0.582 229 S N 0.552 116.462 115.700 0.350 0.000 2.565 229 S HA 0.061 4.532 4.470 0.000 0.000 0.290 229 S C 1.256 175.873 174.600 0.028 0.000 1.150 229 S CA -0.479 57.822 58.200 0.168 0.000 1.058 229 S CB 0.929 64.221 63.200 0.153 0.000 1.032 229 S HN 0.819 nan 8.310 nan 0.000 0.510 230 T N 0.067 114.430 114.554 -0.318 0.000 3.113 230 T HA 0.099 4.449 4.350 0.000 0.000 0.256 230 T C 0.339 174.996 174.700 -0.072 0.000 1.131 230 T CA 0.016 61.814 62.100 -0.504 0.000 1.074 230 T CB -0.257 68.193 68.868 -0.696 0.000 0.944 230 T HN 0.527 nan 8.240 nan 0.000 0.516 231 D N 1.290 121.684 120.400 -0.010 0.000 2.338 231 D HA 0.140 4.780 4.640 0.000 0.000 0.255 231 D C 0.973 177.219 176.300 -0.090 0.000 1.237 231 D CA -0.550 53.413 54.000 -0.061 0.000 0.883 231 D CB 0.542 41.315 40.800 -0.044 0.000 1.087 231 D HN 0.246 nan 8.370 nan 0.000 0.485 232 I N 3.187 123.520 120.570 -0.396 0.000 2.567 232 I HA -0.130 4.041 4.170 0.000 0.000 0.257 232 I C 1.881 177.846 176.117 -0.253 0.000 1.184 232 I CA 1.205 61.982 61.300 -0.872 0.000 1.451 232 I CB 0.236 37.767 38.000 -0.782 0.000 1.089 232 I HN 0.514 nan 8.210 nan 0.000 0.441 233 G N 0.366 109.092 108.800 -0.123 0.000 2.650 233 G HA2 0.170 4.130 3.960 0.000 0.000 0.214 233 G HA3 0.170 4.130 3.960 0.000 0.000 0.214 233 G C 0.669 175.679 174.900 0.184 0.000 1.136 233 G CA 0.376 45.577 45.100 0.169 0.000 0.789 233 G HN 0.486 nan 8.290 nan 0.000 0.536 234 A N -0.138 122.759 122.820 0.129 0.000 2.316 234 A HA 0.615 4.936 4.320 0.000 0.000 0.284 234 A C 1.367 179.070 177.584 0.198 0.000 1.115 234 A CA -0.623 51.502 52.037 0.147 0.000 0.812 234 A CB 0.751 19.837 19.000 0.144 0.000 1.064 234 A HN 0.139 nan 8.150 nan 0.000 0.489 235 L N 1.090 122.403 121.223 0.151 0.000 2.127 235 L HA -0.169 4.172 4.340 0.000 0.000 0.211 235 L C 1.555 178.619 176.870 0.324 0.000 1.089 235 L CA 0.965 55.910 54.840 0.176 0.000 0.757 235 L CB -0.334 41.772 42.059 0.079 0.000 0.899 235 L HN 0.664 nan 8.230 nan 0.000 0.434 236 M N -1.276 118.478 119.600 0.258 0.000 2.628 236 M HA 0.022 4.502 4.480 0.000 0.000 0.232 236 M C 0.335 176.851 176.300 0.360 0.000 1.128 236 M CA -0.168 55.248 55.300 0.193 0.000 1.040 236 M CB -1.205 31.441 32.600 0.077 0.000 1.608 236 M HN 0.024 nan 8.290 nan 0.000 0.507 237 Y N 2.789 123.222 120.300 0.221 0.000 2.702 237 Y HA 0.021 4.572 4.550 0.000 0.000 0.336 237 Y C -1.424 174.519 175.900 0.072 0.000 1.235 237 Y CA -0.933 57.263 58.100 0.160 0.000 1.492 237 Y CB 0.444 39.004 38.460 0.165 0.000 1.308 237 Y HN 0.058 nan 8.280 nan 0.000 0.589 238 P HA -0.046 nan 4.420 nan 0.000 0.219 238 P C -0.414 176.696 177.300 -0.316 0.000 1.150 238 P CA 1.192 63.887 63.100 -0.676 0.000 0.814 238 P CB 0.257 31.544 31.700 -0.689 0.000 0.787 239 S N -1.012 114.613 115.700 -0.124 0.000 2.616 239 S HA 0.244 4.715 4.470 0.000 0.000 0.277 239 S C -0.502 174.223 174.600 0.207 0.000 1.234 239 S CA -0.484 57.779 58.200 0.105 0.000 1.028 239 S CB 0.133 63.489 63.200 0.260 0.000 0.988 239 S HN 0.024 nan 8.310 nan 0.000 0.522 240 Y N 2.960 123.294 120.300 0.057 0.000 2.544 240 Y HA 0.326 4.876 4.550 0.000 0.000 0.330 240 Y C 0.606 176.554 175.900 0.080 0.000 1.136 240 Y CA 0.198 58.338 58.100 0.066 0.000 1.417 240 Y CB 0.054 38.562 38.460 0.081 0.000 1.229 240 Y HN 0.730 nan 8.280 nan 0.000 0.532 241 T N 3.981 118.177 114.554 -0.597 0.000 2.903 241 T HA 0.634 4.985 4.350 0.000 0.000 0.299 241 T C -1.499 172.694 174.700 -0.844 0.000 1.093 241 T CA -0.791 60.874 62.100 -0.725 0.000 1.002 241 T CB 1.703 70.056 68.868 -0.858 0.000 1.127 241 T HN 0.533 nan 8.240 nan 0.000 0.488 242 F N 2.012 121.466 119.950 -0.828 0.000 2.605 242 F HA 0.554 5.081 4.527 0.000 0.000 0.320 242 F C 0.086 175.663 175.800 -0.371 0.000 1.159 242 F CA -0.480 57.217 58.000 -0.506 0.000 0.999 242 F CB 2.291 41.140 39.000 -0.251 0.000 1.258 242 F HN 0.806 nan 8.300 nan 0.000 0.464 243 S N 3.294 118.519 115.700 -0.793 0.000 2.809 243 S HA 0.623 5.093 4.470 0.000 0.000 0.248 243 S C 0.578 174.866 174.600 -0.520 0.000 1.071 243 S CA 0.023 57.950 58.200 -0.454 0.000 1.059 243 S CB 0.116 63.163 63.200 -0.255 0.000 0.923 243 S HN 1.909 nan 8.310 nan 0.000 0.516 244 G N 2.119 110.372 108.800 -0.912 0.000 2.596 244 G HA2 -0.228 3.732 3.960 0.000 0.000 0.258 244 G HA3 -0.228 3.732 3.960 0.000 0.000 0.258 244 G C -0.825 173.736 174.900 -0.566 0.000 1.207 244 G CA -0.049 44.758 45.100 -0.487 0.000 0.954 244 G HN 0.510 nan 8.290 nan 0.000 0.551 245 D N 1.236 121.486 120.400 -0.250 0.000 2.458 245 D HA 0.339 4.979 4.640 0.000 0.000 0.243 245 D C 0.445 176.638 176.300 -0.178 0.000 1.146 245 D CA 0.443 54.364 54.000 -0.132 0.000 0.877 245 D CB 1.502 42.264 40.800 -0.062 0.000 1.176 245 D HN 0.317 nan 8.370 nan 0.000 0.461 246 V N 4.560 124.440 119.914 -0.057 0.000 2.364 246 V HA 0.141 4.261 4.120 0.000 0.000 0.272 246 V C 0.304 176.365 176.094 -0.055 0.000 1.036 246 V CA -0.253 62.005 62.300 -0.070 0.000 0.880 246 V CB 1.080 32.909 31.823 0.010 0.000 0.991 246 V HN 0.397 nan 8.190 nan 0.000 0.460 247 Q N 3.582 123.319 119.800 -0.105 0.000 2.416 247 Q HA 0.544 4.884 4.340 0.000 0.000 0.281 247 Q C -0.869 175.042 176.000 -0.148 0.000 1.067 247 Q CA -0.829 54.906 55.803 -0.114 0.000 0.809 247 Q CB 2.949 31.643 28.738 -0.074 0.000 1.418 247 Q HN 0.562 nan 8.270 nan 0.000 0.411 248 L N 1.373 122.475 121.223 -0.201 0.000 2.455 248 L HA 0.323 4.663 4.340 0.000 0.000 0.272 248 L C 0.676 177.498 176.870 -0.080 0.000 1.174 248 L CA -0.249 54.468 54.840 -0.205 0.000 0.869 248 L CB 0.311 42.211 42.059 -0.264 0.000 1.130 248 L HN 0.647 nan 8.230 nan 0.000 0.474 249 A N 2.745 125.547 122.820 -0.029 0.000 2.296 249 A HA 0.141 4.461 4.320 0.000 0.000 0.264 249 A C 0.887 178.481 177.584 0.017 0.000 1.097 249 A CA -0.299 51.746 52.037 0.012 0.000 0.811 249 A CB 0.597 19.623 19.000 0.043 0.000 1.072 249 A HN 0.760 nan 8.150 nan 0.000 0.495 250 Q N -0.052 119.759 119.800 0.019 0.000 2.124 250 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 250 Q C 1.357 177.380 176.000 0.038 0.000 0.977 250 Q CA 2.517 58.334 55.803 0.024 0.000 0.850 250 Q CB -0.456 28.290 28.738 0.013 0.000 0.901 250 Q HN 0.945 nan 8.270 nan 0.000 0.429 251 D N -0.386 120.035 120.400 0.035 0.000 2.116 251 D HA -0.183 4.457 4.640 0.000 0.000 0.193 251 D C 1.098 177.451 176.300 0.089 0.000 0.998 251 D CA 1.683 55.711 54.000 0.048 0.000 0.836 251 D CB -0.049 40.774 40.800 0.038 0.000 0.951 251 D HN 0.334 nan 8.370 nan 0.000 0.449 252 D N -0.292 120.175 120.400 0.111 0.000 2.144 252 D HA -0.110 4.530 4.640 0.000 0.000 0.200 252 D C 2.328 178.777 176.300 0.248 0.000 0.978 252 D CA 0.611 54.733 54.000 0.204 0.000 0.833 252 D CB -0.126 40.766 40.800 0.153 0.000 0.961 252 D HN 0.397 nan 8.370 nan 0.000 0.470 253 I N 1.595 122.253 120.570 0.147 0.000 2.142 253 I HA -0.242 3.929 4.170 0.000 0.000 0.240 253 I C 1.968 178.173 176.117 0.146 0.000 1.078 253 I CA 1.095 62.485 61.300 0.149 0.000 1.343 253 I CB -0.193 37.856 38.000 0.082 0.000 1.046 253 I HN -0.167 nan 8.210 nan 0.000 0.405 254 D N 1.054 121.515 120.400 0.102 0.000 2.123 254 D HA -0.148 4.492 4.640 0.000 0.000 0.196 254 D C 2.191 178.543 176.300 0.086 0.000 0.992 254 D CA 1.645 55.692 54.000 0.079 0.000 0.833 254 D CB -0.683 40.147 40.800 0.051 0.000 0.954 254 D HN 0.427 nan 8.370 nan 0.000 0.455 255 G N 0.766 109.626 108.800 0.100 0.000 2.421 255 G HA2 -0.240 3.721 3.960 0.000 0.000 0.216 255 G HA3 -0.240 3.721 3.960 0.000 0.000 0.216 255 G C 1.683 176.644 174.900 0.100 0.000 1.171 255 G CA 0.453 45.604 45.100 0.084 0.000 0.775 255 G HN 0.254 nan 8.290 nan 0.000 0.543 256 I N 0.243 120.924 120.570 0.184 0.000 2.406 256 I HA -0.005 4.165 4.170 0.000 0.000 0.249 256 I C 2.793 179.058 176.117 0.247 0.000 1.122 256 I CA 1.077 62.518 61.300 0.236 0.000 1.431 256 I CB -0.129 38.091 38.000 0.366 0.000 1.087 256 I HN 0.202 nan 8.210 nan 0.000 0.424 257 Q N 0.049 119.966 119.800 0.196 0.000 2.224 257 Q HA -0.108 4.232 4.340 0.000 0.000 0.203 257 Q C 2.233 178.285 176.000 0.088 0.000 0.970 257 Q CA 1.309 57.206 55.803 0.156 0.000 0.865 257 Q CB -0.286 28.527 28.738 0.125 0.000 0.922 257 Q HN 0.633 nan 8.270 nan 0.000 0.445 258 A N 0.485 123.336 122.820 0.053 0.000 2.015 258 A HA -0.126 4.195 4.320 0.000 0.000 0.219 258 A C 1.870 179.418 177.584 -0.059 0.000 1.163 258 A CA 0.970 53.008 52.037 0.002 0.000 0.646 258 A CB -0.300 18.699 19.000 -0.002 0.000 0.806 258 A HN 0.283 nan 8.150 nan 0.000 0.448 259 I N -3.175 117.330 120.570 -0.109 0.000 2.429 259 I HA -0.074 4.096 4.170 0.000 0.000 0.247 259 I C 1.735 177.574 176.117 -0.463 0.000 1.099 259 I CA 1.030 62.111 61.300 -0.364 0.000 1.422 259 I CB -0.043 37.605 38.000 -0.587 0.000 1.112 259 I HN 0.337 nan 8.210 nan 0.000 0.430 260 Y N 0.613 120.945 120.300 0.053 0.000 2.445 260 Y HA 0.459 5.009 4.550 0.000 0.000 0.247 260 Y C 1.253 177.186 175.900 0.056 0.000 1.129 260 Y CA 0.180 58.316 58.100 0.060 0.000 1.251 260 Y CB 0.239 38.745 38.460 0.078 0.000 1.176 260 Y HN 0.199 nan 8.280 nan 0.000 0.522 261 G N 1.599 110.498 108.800 0.166 0.000 2.681 261 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 261 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 261 G C -0.410 174.575 174.900 0.142 0.000 1.353 261 G CA -0.413 44.761 45.100 0.124 0.000 0.872 261 G HN 0.470 nan 8.290 nan 0.000 0.557 262 R N -1.111 119.453 120.500 0.106 0.000 2.875 262 R HA 0.826 5.166 4.340 0.000 0.000 0.251 262 R C 0.888 177.241 176.300 0.088 0.000 1.123 262 R CA 0.040 56.200 56.100 0.100 0.000 1.064 262 R CB 1.213 31.560 30.300 0.078 0.000 1.205 262 R HN 1.484 nan 8.270 nan 0.000 0.503 263 S N -0.131 115.619 115.700 0.083 0.000 2.634 263 S HA 0.023 4.493 4.470 0.000 0.000 0.261 263 S C 0.642 175.274 174.600 0.054 0.000 1.271 263 S CA -0.599 57.643 58.200 0.070 0.000 0.985 263 S CB 1.091 64.334 63.200 0.072 0.000 0.968 263 S HN 0.704 nan 8.310 nan 0.000 0.568 264 Q N 0.653 120.480 119.800 0.046 0.000 2.297 264 Q HA 0.181 4.521 4.340 0.000 0.000 0.204 264 Q C -0.088 175.933 176.000 0.035 0.000 0.962 264 Q CA 0.760 56.585 55.803 0.037 0.000 0.879 264 Q CB -0.576 28.180 28.738 0.031 0.000 0.947 264 Q HN 0.611 nan 8.270 nan 0.000 0.462 265 N N 2.165 120.888 118.700 0.038 0.000 2.520 265 N HA 0.136 4.876 4.740 0.000 0.000 0.273 265 N C -2.279 173.250 175.510 0.032 0.000 1.155 265 N CA -0.781 52.289 53.050 0.034 0.000 0.967 265 N CB 0.704 39.212 38.487 0.036 0.000 1.092 265 N HN 0.077 nan 8.380 nan 0.000 0.457 266 P HA 0.152 nan 4.420 nan 0.000 0.280 266 P C -0.621 176.694 177.300 0.025 0.000 1.244 266 P CA -0.279 62.836 63.100 0.025 0.000 0.784 266 P CB 0.744 32.457 31.700 0.022 0.000 0.913 267 V N -0.441 119.488 119.914 0.024 0.000 3.699 267 V HA -0.173 3.947 4.120 0.000 0.000 0.464 267 V C 1.460 177.569 176.094 0.026 0.000 0.681 267 V CA 1.107 63.421 62.300 0.023 0.000 1.940 267 V CB -2.750 29.086 31.823 0.021 0.000 2.368 267 V HN 0.851 nan 8.190 nan 0.000 0.496 268 Q N 2.933 122.749 119.800 0.028 0.000 2.466 268 Q HA 0.514 4.855 4.340 0.000 0.000 0.210 268 Q C 0.171 176.185 176.000 0.024 0.000 0.961 268 Q CA 1.181 57.002 55.803 0.031 0.000 0.953 268 Q CB -0.936 nan 28.738 nan 0.000 1.011 268 Q HN 2.546 nan 8.270 nan 0.000 0.516 269 P HA -0.087 nan 4.420 nan 0.000 0.020 269 P C 0.202 177.509 177.300 0.011 0.000 0.796 269 P CA 0.734 63.843 63.100 0.015 0.000 1.034 269 P CB -2.168 nan 31.700 nan 0.000 1.901 270 I N 0.082 120.659 120.570 0.012 0.000 2.932 270 I HA 0.421 4.592 4.170 0.000 0.000 0.295 270 I C 0.748 176.868 176.117 0.005 0.000 1.227 270 I CA 0.958 62.264 61.300 0.010 0.000 1.429 270 I CB 0.170 38.176 38.000 0.011 0.000 1.339 270 I HN 0.500 nan 8.210 nan 0.000 0.589 271 G N 4.637 113.438 108.800 0.003 0.000 2.461 271 G HA2 0.627 4.587 3.960 0.000 0.000 0.329 271 G HA3 0.627 4.587 3.960 0.000 0.000 0.329 271 G C -2.554 172.350 174.900 0.007 0.000 1.170 271 G CA -1.257 43.841 45.100 -0.003 0.000 0.935 271 G HN 0.690 nan 8.290 nan 0.000 0.492 272 P HA 0.370 nan 4.420 nan 0.000 0.266 272 P C -0.364 176.958 177.300 0.038 0.000 1.193 272 P CA 0.247 63.367 63.100 0.033 0.000 0.770 272 P CB 0.474 32.201 31.700 0.045 0.000 0.836 273 Q N 1.162 120.985 119.800 0.038 0.000 2.340 273 Q HA 0.501 4.841 4.340 0.000 0.000 0.268 273 Q C -0.201 175.783 176.000 -0.025 0.000 1.031 273 Q CA -0.701 55.102 55.803 0.001 0.000 0.804 273 Q CB 0.816 nan 28.738 nan 0.000 1.286 273 Q HN 0.482 nan 8.270 nan 0.000 0.448 274 T N 5.025 119.507 114.554 -0.121 0.000 2.814 274 T HA 0.491 4.841 4.350 0.000 0.000 0.297 274 T C -1.983 172.524 174.700 -0.321 0.000 0.956 274 T CA -0.725 61.170 62.100 -0.341 0.000 1.123 274 T CB 0.729 69.336 68.868 -0.435 0.000 0.902 274 T HN 0.682 nan 8.240 nan 0.000 0.528 275 P HA 0.264 nan 4.420 nan 0.000 0.271 275 P C -0.812 176.330 177.300 -0.263 0.000 1.218 275 P CA -0.465 62.494 63.100 -0.234 0.000 0.780 275 P CB 0.675 32.278 31.700 -0.162 0.000 0.901 276 K N 1.424 121.720 120.400 -0.172 0.000 2.339 276 K HA 0.480 4.801 4.320 0.000 0.000 0.264 276 K C 1.008 177.545 176.600 -0.104 0.000 0.986 276 K CA -0.590 55.604 56.287 -0.156 0.000 0.866 276 K CB 1.717 34.148 32.500 -0.115 0.000 1.103 276 K HN 0.320 nan 8.250 nan 0.000 0.441 277 A N 1.647 124.382 122.820 -0.142 0.000 1.978 277 A HA -0.145 4.175 4.320 0.000 0.000 0.220 277 A C 1.301 178.944 177.584 0.098 0.000 1.170 277 A CA 1.330 53.316 52.037 -0.086 0.000 0.636 277 A CB -0.388 18.391 19.000 -0.367 0.000 0.810 277 A HN 0.810 nan 8.150 nan 0.000 0.448 278 C N 0.062 119.376 119.300 0.022 0.000 2.855 278 C HA 0.215 4.675 4.460 0.000 0.000 0.279 278 C C 0.532 175.534 174.990 0.019 0.000 1.270 278 C CA -0.610 58.435 59.018 0.045 0.000 1.702 278 C CB -1.495 26.256 27.740 0.019 0.000 1.949 278 C HN 0.604 nan 8.230 nan 0.000 0.618 279 D N 0.724 121.125 120.400 0.001 0.000 2.312 279 D HA 0.113 4.754 4.640 0.000 0.000 0.252 279 D C 1.186 177.480 176.300 -0.011 0.000 1.150 279 D CA 0.228 54.218 54.000 -0.017 0.000 0.870 279 D CB 1.200 41.975 40.800 -0.041 0.000 1.153 279 D HN 0.295 nan 8.370 nan 0.000 0.457 280 S N 3.487 119.179 115.700 -0.013 0.000 2.562 280 S HA -0.023 4.448 4.470 0.000 0.000 0.221 280 S C 1.218 175.799 174.600 -0.031 0.000 0.975 280 S CA 0.025 58.217 58.200 -0.014 0.000 0.918 280 S CB -0.036 63.157 63.200 -0.012 0.000 0.772 280 S HN 0.381 nan 8.310 nan 0.000 0.531 281 K N 1.078 121.454 120.400 -0.041 0.000 2.487 281 K HA 0.248 4.568 4.320 0.000 0.000 0.192 281 K C 0.378 176.927 176.600 -0.085 0.000 1.027 281 K CA -0.168 56.087 56.287 -0.054 0.000 1.054 281 K CB -0.610 31.863 32.500 -0.045 0.000 0.824 281 K HN 0.442 nan 8.250 nan 0.000 0.510 282 L N 2.154 123.312 121.223 -0.108 0.000 2.499 282 L HA 0.004 4.344 4.340 0.000 0.000 0.273 282 L C 0.245 176.910 176.870 -0.341 0.000 1.195 282 L CA 0.677 55.395 54.840 -0.203 0.000 0.882 282 L CB 0.509 42.461 42.059 -0.179 0.000 1.133 282 L HN 0.202 nan 8.230 nan 0.000 0.483 283 T N 1.378 115.696 114.554 -0.393 0.000 2.901 283 T HA 0.684 5.034 4.350 0.000 0.000 0.293 283 T C -0.505 173.897 174.700 -0.498 0.000 1.084 283 T CA -0.688 61.164 62.100 -0.412 0.000 1.008 283 T CB 0.977 69.779 68.868 -0.110 0.000 1.170 283 T HN 0.319 nan 8.240 nan 0.000 0.509 284 F N 0.213 120.260 119.950 0.161 0.000 2.561 284 F HA 0.453 4.980 4.527 0.001 0.000 0.321 284 F C 0.828 176.729 175.800 0.168 0.000 1.065 284 F CA -1.077 57.020 58.000 0.161 0.000 0.934 284 F CB 1.972 41.042 39.000 0.118 0.000 1.215 284 F HN 0.535 nan 8.300 nan 0.000 0.471 285 D N 1.056 121.695 120.400 0.398 0.000 2.162 285 D HA 0.256 4.896 4.640 0.000 0.000 0.205 285 D C 0.223 176.699 176.300 0.292 0.000 0.964 285 D CA 1.020 55.196 54.000 0.294 0.000 0.847 285 D CB 0.354 41.313 40.800 0.264 0.000 0.988 285 D HN 0.493 nan 8.370 nan 0.000 0.480 286 A N -0.549 122.477 122.820 0.344 0.000 2.597 286 A HA 0.658 4.978 4.320 0.000 0.000 0.292 286 A C -1.660 176.094 177.584 0.282 0.000 1.057 286 A CA -0.599 51.616 52.037 0.296 0.000 0.674 286 A CB 0.958 20.128 19.000 0.284 0.000 1.278 286 A HN 0.008 nan 8.150 nan 0.000 0.416 287 I N 0.276 120.915 120.570 0.116 0.000 2.722 287 I HA 0.700 4.870 4.170 0.000 0.000 0.295 287 I C -0.307 175.752 176.117 -0.097 0.000 1.161 287 I CA -0.451 60.742 61.300 -0.178 0.000 1.032 287 I CB 2.716 40.335 38.000 -0.635 0.000 1.244 287 I HN 0.691 nan 8.210 nan 0.000 0.421 288 T N 2.247 116.690 114.554 -0.185 0.000 2.900 288 T HA 0.523 4.874 4.350 0.000 0.000 0.303 288 T C -0.626 173.882 174.700 -0.320 0.000 1.142 288 T CA -0.443 61.565 62.100 -0.153 0.000 1.007 288 T CB 1.521 70.366 68.868 -0.038 0.000 1.156 288 T HN 0.737 nan 8.240 nan 0.000 0.490 289 T N 1.766 116.178 114.554 -0.236 0.000 2.913 289 T HA 0.668 5.018 4.350 0.000 0.000 0.297 289 T C 0.041 174.666 174.700 -0.125 0.000 1.029 289 T CA -0.675 61.293 62.100 -0.221 0.000 1.104 289 T CB 0.600 69.398 68.868 -0.116 0.000 0.964 289 T HN 0.699 nan 8.240 nan 0.000 0.532 290 I N 1.608 122.114 120.570 -0.106 0.000 2.599 290 I HA 0.375 4.545 4.170 0.000 0.000 0.285 290 I C -0.219 175.869 176.117 -0.049 0.000 1.168 290 I CA -0.963 60.301 61.300 -0.060 0.000 1.060 290 I CB 0.983 38.974 38.000 -0.016 0.000 1.249 290 I HN 0.843 nan 8.210 nan 0.000 0.442 291 R N 5.185 125.664 120.500 -0.035 0.000 3.225 291 R HA -0.225 4.115 4.340 0.000 0.000 0.245 291 R C 0.989 177.276 176.300 -0.022 0.000 0.928 291 R CA 0.913 56.998 56.100 -0.024 0.000 0.632 291 R CB -1.919 28.367 30.300 -0.023 0.000 1.038 291 R HN 1.297 nan 8.270 nan 0.000 0.461 292 G N -1.191 107.595 108.800 -0.023 0.000 2.205 292 G HA2 -0.348 3.613 3.960 0.000 0.000 0.261 292 G HA3 -0.348 3.613 3.960 0.000 0.000 0.261 292 G C 0.140 175.020 174.900 -0.033 0.000 0.980 292 G CA 0.700 45.792 45.100 -0.014 0.000 0.632 292 G HN 0.525 nan 8.290 nan 0.000 0.533 293 E N -0.699 119.465 120.200 -0.060 0.000 2.254 293 E HA 0.607 4.957 4.350 0.000 0.000 0.261 293 E C -0.419 176.061 176.600 -0.200 0.000 1.051 293 E CA -0.727 55.623 56.400 -0.084 0.000 0.902 293 E CB 2.146 31.812 29.700 -0.056 0.000 1.168 293 E HN 0.131 nan 8.360 nan 0.000 0.423 294 V N 1.847 121.593 119.914 -0.280 0.000 2.409 294 V HA 0.319 4.439 4.120 0.000 0.000 0.291 294 V C -0.414 175.413 176.094 -0.444 0.000 1.020 294 V CA -0.567 61.383 62.300 -0.584 0.000 0.848 294 V CB 1.344 32.550 31.823 -1.029 0.000 0.990 294 V HN 0.605 nan 8.190 nan 0.000 0.430 295 M N 5.456 124.750 119.600 -0.509 0.000 2.167 295 M HA 0.636 5.116 4.480 0.000 0.000 0.333 295 M C -1.664 174.189 176.300 -0.745 0.000 1.030 295 M CA -0.330 54.720 55.300 -0.417 0.000 0.963 295 M CB 1.075 33.505 32.600 -0.283 0.000 1.589 295 M HN 0.509 nan 8.290 nan 0.000 0.431 296 F N 4.317 123.909 119.950 -0.598 0.000 2.399 296 F HA 0.582 5.109 4.527 0.001 0.000 0.334 296 F C -0.824 174.642 175.800 -0.557 0.000 1.097 296 F CA -0.192 57.438 58.000 -0.618 0.000 1.076 296 F CB 0.949 39.546 39.000 -0.672 0.000 1.162 296 F HN 0.369 nan 8.300 nan 0.000 0.495 297 F N 1.701 121.781 119.950 0.216 0.000 2.520 297 F HA 0.601 5.129 4.527 0.000 0.000 0.322 297 F C -0.412 175.586 175.800 0.329 0.000 1.103 297 F CA -1.022 57.145 58.000 0.279 0.000 0.926 297 F CB 2.159 41.299 39.000 0.233 0.000 1.154 297 F HN 0.185 nan 8.300 nan 0.000 0.453 298 K N 3.054 123.726 120.400 0.453 0.000 2.619 298 K HA 0.384 4.705 4.320 0.000 0.000 0.251 298 K C -0.444 176.323 176.600 0.278 0.000 0.987 298 K CA -0.355 56.141 56.287 0.349 0.000 0.844 298 K CB 0.779 33.472 32.500 0.322 0.000 1.237 298 K HN 0.609 nan 8.250 nan 0.000 0.447 299 D N 2.159 122.671 120.400 0.186 0.000 3.927 299 D HA -0.308 4.332 4.640 0.000 0.000 0.142 299 D C 0.479 176.762 176.300 -0.028 0.000 0.830 299 D CA 1.761 55.812 54.000 0.085 0.000 1.091 299 D CB -0.318 40.544 40.800 0.103 0.000 0.495 299 D HN 0.752 nan 8.370 nan 0.000 0.489 300 R N 0.379 120.712 120.500 -0.277 0.000 2.323 300 R HA 0.181 4.521 4.340 0.000 0.000 0.198 300 R C 0.348 176.254 176.300 -0.656 0.000 0.988 300 R CA 0.265 56.030 56.100 -0.558 0.000 1.041 300 R CB -0.073 29.703 30.300 -0.874 0.000 0.926 300 R HN 0.144 nan 8.270 nan 0.000 0.476 301 F N -0.322 119.591 119.950 -0.061 0.000 2.538 301 F HA 0.315 4.842 4.527 0.000 0.000 0.325 301 F C 0.003 175.862 175.800 0.098 0.000 1.066 301 F CA -1.720 56.197 58.000 -0.140 0.000 0.946 301 F CB 0.983 39.788 39.000 -0.325 0.000 1.199 301 F HN -0.133 nan 8.300 nan 0.000 0.473 302 Y N 0.130 120.547 120.300 0.195 0.000 2.496 302 Y HA 0.886 5.437 4.550 0.000 0.000 0.331 302 Y C -1.149 174.718 175.900 -0.055 0.000 1.140 302 Y CA -1.872 56.228 58.100 0.000 0.000 1.166 302 Y CB 1.332 39.794 38.460 0.003 0.000 1.249 302 Y HN 0.541 nan 8.280 nan 0.000 0.479 303 M N 4.047 123.661 119.600 0.023 0.000 2.386 303 M HA 0.585 5.065 4.480 0.000 0.000 0.293 303 M C -1.184 175.181 176.300 0.109 0.000 1.120 303 M CA -0.711 54.533 55.300 -0.093 0.000 0.909 303 M CB 3.106 35.575 32.600 -0.219 0.000 1.661 303 M HN 0.937 nan 8.290 nan 0.000 0.452 304 R N -0.290 120.250 120.500 0.066 0.000 2.710 304 R HA 0.706 5.046 4.340 0.000 0.000 0.270 304 R C -1.022 175.333 176.300 0.091 0.000 1.021 304 R CA -0.995 55.205 56.100 0.167 0.000 0.889 304 R CB 1.010 31.416 30.300 0.177 0.000 1.243 304 R HN 0.643 nan 8.270 nan 0.000 0.464 305 T N 0.077 114.738 114.554 0.177 0.000 2.900 305 T HA 0.268 4.619 4.350 0.000 0.000 0.307 305 T C 0.046 174.836 174.700 0.150 0.000 1.065 305 T CA -0.527 61.669 62.100 0.159 0.000 1.105 305 T CB 0.513 69.509 68.868 0.213 0.000 0.979 305 T HN 0.607 nan 8.240 nan 0.000 0.544 306 N N 2.031 120.825 118.700 0.156 0.000 2.718 306 N HA 0.229 4.969 4.740 0.000 0.000 0.260 306 N C -2.469 173.113 175.510 0.120 0.000 1.089 306 N CA -1.673 51.496 53.050 0.198 0.000 1.021 306 N CB 2.201 40.908 38.487 0.367 0.000 1.618 306 N HN 0.310 nan 8.380 nan 0.000 0.554 307 P HA -0.009 nan 4.420 nan 0.000 0.222 307 P C 1.010 178.100 177.300 -0.350 0.000 1.147 307 P CA 1.018 63.968 63.100 -0.250 0.000 0.790 307 P CB 0.009 31.440 31.700 -0.448 0.000 0.780 308 F N -2.314 117.623 119.950 -0.021 0.000 2.780 308 F HA 0.079 4.607 4.527 0.000 0.000 0.299 308 F C 0.793 176.358 175.800 -0.391 0.000 1.146 308 F CA 0.054 57.938 58.000 -0.194 0.000 1.428 308 F CB -0.424 38.423 39.000 -0.256 0.000 1.115 308 F HN -0.177 nan 8.300 nan 0.000 0.583 309 Y N 0.776 121.157 120.300 0.135 0.000 2.335 309 Y HA 0.287 4.837 4.550 0.000 0.000 0.338 309 Y C -1.457 174.458 175.900 0.026 0.000 0.977 309 Y CA -3.082 55.063 58.100 0.075 0.000 1.114 309 Y CB 0.739 39.228 38.460 0.049 0.000 1.182 309 Y HN -0.254 nan 8.280 nan 0.000 0.463 310 P HA -0.211 nan 4.420 nan 0.000 0.215 310 P C 0.609 177.950 177.300 0.068 0.000 1.157 310 P CA 2.033 65.179 63.100 0.078 0.000 0.874 310 P CB 0.525 32.263 31.700 0.062 0.000 0.790 311 E N -1.391 118.841 120.200 0.054 0.000 2.288 311 E HA 0.201 4.551 4.350 0.000 0.000 0.200 311 E C 0.436 176.996 176.600 -0.067 0.000 0.880 311 E CA 0.288 56.694 56.400 0.011 0.000 0.971 311 E CB 0.273 29.963 29.700 -0.017 0.000 0.954 311 E HN 0.031 nan 8.360 nan 0.000 0.489 312 V N 1.380 121.216 119.914 -0.130 0.000 3.023 312 V HA 0.110 4.230 4.120 0.000 0.000 0.294 312 V C -1.622 174.296 176.094 -0.293 0.000 1.324 312 V CA -0.807 61.322 62.300 -0.286 0.000 0.979 312 V CB 2.258 33.653 31.823 -0.714 0.000 1.093 312 V HN 0.287 nan 8.190 nan 0.000 0.434 313 E N 4.070 124.093 120.200 -0.294 0.000 2.299 313 E HA 0.407 4.757 4.350 0.000 0.000 0.272 313 E C -1.348 174.935 176.600 -0.529 0.000 1.043 313 E CA -0.304 55.740 56.400 -0.594 0.000 0.895 313 E CB 1.161 30.709 29.700 -0.253 0.000 1.011 313 E HN 0.488 nan 8.360 nan 0.000 0.432 314 L N 5.619 126.452 121.223 -0.650 0.000 2.410 314 L HA 0.600 4.940 4.340 0.000 0.000 0.270 314 L C -1.349 175.114 176.870 -0.678 0.000 0.983 314 L CA -0.389 54.055 54.840 -0.660 0.000 0.822 314 L CB 1.770 43.479 42.059 -0.583 0.000 1.285 314 L HN 0.545 nan 8.230 nan 0.000 0.409 315 N N 2.681 120.874 118.700 -0.845 0.000 3.116 315 N HA 0.393 5.134 4.740 0.000 0.000 0.244 315 N C -1.550 173.742 175.510 -0.364 0.000 1.485 315 N CA -0.517 52.219 53.050 -0.524 0.000 0.884 315 N CB 1.009 39.251 38.487 -0.408 0.000 1.415 315 N HN 0.370 nan 8.380 nan 0.000 0.524 316 F N 1.695 121.591 119.950 -0.091 0.000 2.484 316 F HA 0.287 4.814 4.527 0.000 0.000 0.360 316 F C 2.233 178.081 175.800 0.079 0.000 1.101 316 F CA -0.122 57.820 58.000 -0.097 0.000 1.251 316 F CB 0.273 39.175 39.000 -0.163 0.000 1.132 316 F HN 0.450 nan 8.300 nan 0.000 0.570 317 I N 1.177 121.929 120.570 0.303 0.000 2.248 317 I HA -0.356 3.814 4.170 0.000 0.000 0.248 317 I C 2.324 178.554 176.117 0.188 0.000 1.107 317 I CA 1.756 63.280 61.300 0.374 0.000 1.373 317 I CB -0.450 37.720 38.000 0.284 0.000 1.055 317 I HN 0.727 nan 8.210 nan 0.000 0.418 318 S N -0.157 115.624 115.700 0.135 0.000 2.474 318 S HA -0.109 4.361 4.470 0.000 0.000 0.235 318 S C 1.985 176.584 174.600 -0.003 0.000 0.997 318 S CA 0.835 59.079 58.200 0.073 0.000 0.949 318 S CB -0.682 62.551 63.200 0.056 0.000 0.766 318 S HN 0.331 nan 8.310 nan 0.000 0.517 319 V N 0.499 120.359 119.914 -0.090 0.000 2.392 319 V HA -0.093 4.027 4.120 0.000 0.000 0.249 319 V C 1.737 177.594 176.094 -0.396 0.000 1.059 319 V CA 1.890 64.035 62.300 -0.258 0.000 1.051 319 V CB -0.564 31.044 31.823 -0.358 0.000 0.658 319 V HN 0.680 nan 8.190 nan 0.000 0.455 320 F N -2.149 117.584 119.950 -0.362 0.000 2.343 320 F HA 0.155 4.682 4.527 0.001 0.000 0.286 320 F C 0.788 176.180 175.800 -0.681 0.000 1.057 320 F CA -0.004 57.506 58.000 -0.817 0.000 1.365 320 F CB 0.206 38.103 39.000 -1.839 0.000 1.114 320 F HN 0.160 nan 8.300 nan 0.000 0.545 321 W N 1.904 123.294 121.300 0.151 0.000 2.237 321 W HA 0.291 4.951 4.660 0.000 0.000 0.289 321 W C -2.314 174.175 176.519 -0.050 0.000 0.988 321 W CA -2.026 55.332 57.345 0.023 0.000 1.671 321 W CB -0.495 28.912 29.460 -0.089 0.000 1.746 321 W HN -0.130 nan 8.180 nan 0.000 0.380 322 P HA -0.217 nan 4.420 nan 0.000 0.225 322 P C 1.443 178.714 177.300 -0.049 0.000 1.148 322 P CA 1.684 64.859 63.100 0.126 0.000 0.779 322 P CB 0.251 32.124 31.700 0.288 0.000 0.780 323 Q N -0.531 119.222 119.800 -0.079 0.000 2.389 323 Q HA 0.047 4.387 4.340 0.000 0.000 0.204 323 Q C 1.176 176.949 176.000 -0.378 0.000 0.944 323 Q CA 0.289 55.951 55.803 -0.235 0.000 0.908 323 Q CB -0.828 27.865 28.738 -0.076 0.000 1.002 323 Q HN 0.335 nan 8.270 nan 0.000 0.493 324 L N 3.981 124.931 121.223 -0.454 0.000 2.461 324 L HA 0.163 4.504 4.340 0.000 0.000 0.272 324 L C -1.766 174.738 176.870 -0.609 0.000 1.197 324 L CA -1.545 52.803 54.840 -0.820 0.000 0.836 324 L CB -0.041 41.586 42.059 -0.720 0.000 1.105 324 L HN 0.030 nan 8.230 nan 0.000 0.477 325 P HA 0.140 nan 4.420 nan 0.000 0.274 325 P C -1.220 175.899 177.300 -0.301 0.000 1.256 325 P CA -0.523 62.344 63.100 -0.389 0.000 0.795 325 P CB 0.645 32.155 31.700 -0.318 0.000 1.038 326 N N -1.171 117.418 118.700 -0.185 0.000 2.445 326 N HA 0.444 5.184 4.740 0.000 0.000 0.264 326 N C 0.493 175.947 175.510 -0.092 0.000 1.227 326 N CA 0.262 53.229 53.050 -0.138 0.000 0.963 326 N CB 0.059 38.476 38.487 -0.117 0.000 1.188 326 N HN 0.729 nan 8.380 nan 0.000 0.491 327 G N 0.434 109.204 108.800 -0.049 0.000 2.326 327 G HA2 -0.237 3.724 3.960 0.000 0.000 0.286 327 G HA3 -0.237 3.724 3.960 0.000 0.000 0.286 327 G C -0.209 174.700 174.900 0.015 0.000 1.096 327 G CA -0.389 44.714 45.100 0.005 0.000 1.003 327 G HN 0.333 nan 8.290 nan 0.000 0.503 328 L N -0.969 120.249 121.223 -0.008 0.000 2.483 328 L HA 0.302 4.643 4.340 0.000 0.000 0.275 328 L C 1.540 178.479 176.870 0.115 0.000 1.220 328 L CA 0.297 55.144 54.840 0.013 0.000 0.833 328 L CB 0.429 42.423 42.059 -0.108 0.000 1.102 328 L HN 0.398 nan 8.230 nan 0.000 0.490 329 E N 0.626 120.933 120.200 0.178 0.000 2.434 329 E HA 0.360 4.710 4.350 0.000 0.000 0.207 329 E C -0.288 176.440 176.600 0.214 0.000 0.929 329 E CA 0.058 56.570 56.400 0.186 0.000 1.001 329 E CB 1.077 30.884 29.700 0.179 0.000 1.016 329 E HN 0.700 nan 8.360 nan 0.000 0.502 330 A N 0.633 123.616 122.820 0.272 0.000 2.605 330 A HA 0.804 5.124 4.320 0.000 0.000 0.294 330 A C -1.735 176.064 177.584 0.359 0.000 1.062 330 A CA -0.200 51.996 52.037 0.265 0.000 0.682 330 A CB 1.560 20.649 19.000 0.149 0.000 1.278 330 A HN 0.066 nan 8.150 nan 0.000 0.410 331 A N 0.391 123.366 122.820 0.258 0.000 2.547 331 A HA 0.890 5.210 4.320 0.000 0.000 0.297 331 A C -1.174 176.494 177.584 0.139 0.000 1.056 331 A CA -0.160 51.938 52.037 0.103 0.000 0.688 331 A CB 0.977 19.914 19.000 -0.106 0.000 1.282 331 A HN 2.298 nan 8.150 nan 0.000 0.400 332 Y N -0.645 119.594 120.300 -0.101 0.000 2.638 332 Y HA 0.787 5.337 4.550 0.000 0.000 0.335 332 Y C -0.812 175.024 175.900 -0.106 0.000 1.155 332 Y CA -0.875 57.172 58.100 -0.087 0.000 1.046 332 Y CB 1.114 39.531 38.460 -0.072 0.000 1.303 332 Y HN 0.752 nan 8.280 nan 0.000 0.460 333 E N 2.693 122.903 120.200 0.016 0.000 2.166 333 E HA 0.327 4.678 4.350 0.000 0.000 0.275 333 E C -1.958 174.768 176.600 0.211 0.000 0.941 333 E CA -0.914 55.465 56.400 -0.035 0.000 0.784 333 E CB 1.125 30.816 29.700 -0.014 0.000 1.115 333 E HN 0.733 nan 8.360 nan 0.000 0.399 334 F N 5.023 124.944 119.950 -0.049 0.000 2.309 334 F HA 0.420 4.947 4.527 0.000 0.000 0.366 334 F C 0.803 176.622 175.800 0.033 0.000 1.104 334 F CA -0.692 57.344 58.000 0.060 0.000 1.179 334 F CB 0.617 39.668 39.000 0.085 0.000 1.437 334 F HN 0.743 nan 8.300 nan 0.000 0.528 335 A N 3.272 126.134 122.820 0.070 0.000 1.940 335 A HA -0.269 4.051 4.320 0.000 0.000 0.219 335 A C 1.895 179.348 177.584 -0.218 0.000 1.176 335 A CA 2.279 54.281 52.037 -0.059 0.000 0.631 335 A CB -0.692 18.323 19.000 0.025 0.000 0.814 335 A HN 0.836 nan 8.150 nan 0.000 0.446 336 D N -1.022 119.133 120.400 -0.409 0.000 2.149 336 D HA -0.152 4.488 4.640 0.000 0.000 0.198 336 D C 1.943 177.976 176.300 -0.446 0.000 0.990 336 D CA 1.300 55.059 54.000 -0.402 0.000 0.839 336 D CB -0.036 40.555 40.800 -0.348 0.000 0.948 336 D HN 0.422 nan 8.370 nan 0.000 0.460 337 R N -0.363 119.713 120.500 -0.707 0.000 2.393 337 R HA 0.076 4.416 4.340 0.000 0.000 0.244 337 R C -0.226 175.964 176.300 -0.183 0.000 0.920 337 R CA 0.287 56.174 56.100 -0.354 0.000 1.076 337 R CB 0.357 30.488 30.300 -0.283 0.000 1.119 337 R HN 0.050 nan 8.270 nan 0.000 0.524 338 D N 1.946 122.239 120.400 -0.178 0.000 2.697 338 D HA -0.208 4.432 4.640 0.000 0.000 0.235 338 D C -1.070 175.187 176.300 -0.070 0.000 1.167 338 D CA 1.124 55.068 54.000 -0.093 0.000 0.656 338 D CB -0.663 40.102 40.800 -0.058 0.000 1.025 338 D HN 0.359 nan 8.370 nan 0.000 0.419 339 E N -0.651 119.502 120.200 -0.078 0.000 2.248 339 E HA 0.546 4.896 4.350 0.000 0.000 0.267 339 E C -0.723 175.784 176.600 -0.156 0.000 0.877 339 E CA -1.091 55.259 56.400 -0.084 0.000 0.759 339 E CB 2.012 31.700 29.700 -0.020 0.000 1.182 339 E HN -0.009 nan 8.360 nan 0.000 0.418 340 V N 3.399 123.155 119.914 -0.264 0.000 2.483 340 V HA 0.468 4.588 4.120 0.000 0.000 0.295 340 V C -0.242 175.475 176.094 -0.628 0.000 1.035 340 V CA -0.597 61.413 62.300 -0.482 0.000 0.896 340 V CB 1.641 33.127 31.823 -0.562 0.000 0.986 340 V HN 0.587 nan 8.190 nan 0.000 0.447 341 R N 3.343 123.395 120.500 -0.747 0.000 2.437 341 R HA 0.636 4.977 4.340 0.000 0.000 0.310 341 R C -1.619 174.371 176.300 -0.516 0.000 0.955 341 R CA -0.309 55.467 56.100 -0.540 0.000 0.851 341 R CB 1.766 31.827 30.300 -0.399 0.000 1.161 341 R HN 0.530 nan 8.270 nan 0.000 0.446 342 F N 2.644 122.473 119.950 -0.202 0.000 2.495 342 F HA 0.503 5.030 4.527 0.001 0.000 0.327 342 F C -0.419 175.355 175.800 -0.043 0.000 1.103 342 F CA -0.666 57.277 58.000 -0.096 0.000 0.949 342 F CB 1.198 40.032 39.000 -0.278 0.000 1.142 342 F HN 0.287 nan 8.300 nan 0.000 0.457 343 F N 2.065 122.230 119.950 0.358 0.000 2.520 343 F HA 0.601 5.128 4.527 0.000 0.000 0.322 343 F C -0.275 175.702 175.800 0.294 0.000 1.103 343 F CA -1.037 57.162 58.000 0.331 0.000 0.926 343 F CB 2.172 41.283 39.000 0.186 0.000 1.154 343 F HN 0.233 nan 8.300 nan 0.000 0.453 344 K N 1.988 122.682 120.400 0.491 0.000 2.553 344 K HA 0.540 4.860 4.320 0.000 0.000 0.250 344 K C 0.321 177.106 176.600 0.307 0.000 0.953 344 K CA -0.029 56.474 56.287 0.361 0.000 0.800 344 K CB 1.699 34.378 32.500 0.298 0.000 1.243 344 K HN 0.811 nan 8.250 nan 0.000 0.435 345 G N 3.818 112.789 108.800 0.284 0.000 2.634 345 G HA2 -0.428 3.532 3.960 0.000 0.000 0.309 345 G HA3 -0.428 3.532 3.960 0.000 0.000 0.309 345 G C 0.185 175.129 174.900 0.073 0.000 1.265 345 G CA 0.613 45.853 45.100 0.233 0.000 0.998 345 G HN 0.930 nan 8.290 nan 0.000 0.551 346 N N 0.424 119.117 118.700 -0.013 0.000 2.295 346 N HA 0.211 4.952 4.740 0.000 0.000 0.221 346 N C 0.267 175.683 175.510 -0.158 0.000 1.129 346 N CA 0.069 53.016 53.050 -0.172 0.000 0.836 346 N CB 0.324 38.724 38.487 -0.145 0.000 1.040 346 N HN 0.548 nan 8.380 nan 0.000 0.494 347 K N 0.661 121.025 120.400 -0.059 0.000 2.281 347 K HA 0.345 4.666 4.320 0.000 0.000 0.242 347 K C -1.470 175.048 176.600 -0.135 0.000 0.971 347 K CA -0.839 55.324 56.287 -0.207 0.000 0.834 347 K CB 1.603 33.836 32.500 -0.445 0.000 1.181 347 K HN 0.155 nan 8.250 nan 0.000 0.435 348 Y N -1.907 118.056 120.300 -0.562 0.000 2.588 348 Y HA 0.595 5.146 4.550 0.000 0.000 0.343 348 Y C -1.873 173.705 175.900 -0.536 0.000 1.065 348 Y CA -1.302 56.469 58.100 -0.548 0.000 1.038 348 Y CB 1.283 39.163 38.460 -0.966 0.000 1.297 348 Y HN 0.514 nan 8.280 nan 0.000 0.467 349 W N 2.178 123.238 121.300 -0.401 0.000 2.702 349 W HA 0.797 5.457 4.660 0.000 0.000 0.331 349 W C -0.873 175.243 176.519 -0.672 0.000 1.049 349 W CA -1.294 55.747 57.345 -0.507 0.000 1.230 349 W CB 2.535 31.832 29.460 -0.272 0.000 1.408 349 W HN 0.975 nan 8.180 nan 0.000 0.492 350 A N 2.145 124.330 122.820 -1.058 0.000 2.325 350 A HA 0.862 5.182 4.320 0.000 0.000 0.333 350 A C -1.231 176.080 177.584 -0.456 0.000 1.155 350 A CA -0.533 51.056 52.037 -0.747 0.000 0.814 350 A CB 1.787 20.251 19.000 -0.894 0.000 1.206 350 A HN 0.378 nan 8.150 nan 0.000 0.482 351 V N 1.115 120.855 119.914 -0.290 0.000 2.888 351 V HA 0.502 4.622 4.120 0.000 0.000 0.309 351 V C -0.703 175.343 176.094 -0.080 0.000 1.114 351 V CA -0.439 61.761 62.300 -0.168 0.000 0.940 351 V CB 2.074 33.706 31.823 -0.319 0.000 1.021 351 V HN 1.001 nan 8.190 nan 0.000 0.426 352 Q N 2.266 122.085 119.800 0.031 0.000 2.320 352 Q HA 0.581 4.922 4.340 0.000 0.000 0.268 352 Q C 0.498 176.568 176.000 0.117 0.000 1.023 352 Q CA 0.565 56.396 55.803 0.048 0.000 0.744 352 Q CB 1.576 30.337 28.738 0.038 0.000 1.246 352 Q HN 1.285 nan 8.270 nan 0.000 0.462 353 G N 2.569 111.438 108.800 0.116 0.000 2.611 353 G HA2 -0.411 3.550 3.960 0.000 0.000 0.301 353 G HA3 -0.411 3.550 3.960 0.000 0.000 0.301 353 G C 0.394 175.473 174.900 0.298 0.000 1.233 353 G CA 0.540 45.716 45.100 0.127 0.000 0.993 353 G HN 0.670 nan 8.290 nan 0.000 0.553 354 Q N 1.110 121.002 119.800 0.154 0.000 2.373 354 Q HA 0.168 4.508 4.340 0.000 0.000 0.206 354 Q C 0.179 176.346 176.000 0.278 0.000 0.942 354 Q CA 0.205 56.070 55.803 0.104 0.000 0.953 354 Q CB -0.173 28.554 28.738 -0.019 0.000 1.022 354 Q HN 0.490 nan 8.270 nan 0.000 0.502 355 N N -0.711 118.195 118.700 0.344 0.000 2.399 355 N HA 0.240 4.980 4.740 0.000 0.000 0.280 355 N C -1.355 174.317 175.510 0.271 0.000 1.008 355 N CA -0.440 52.782 53.050 0.286 0.000 0.894 355 N CB 2.332 40.922 38.487 0.173 0.000 1.273 355 N HN -0.150 nan 8.380 nan 0.000 0.486 356 V N 3.363 123.442 119.914 0.275 0.000 2.585 356 V HA 0.068 4.188 4.120 0.000 0.000 0.296 356 V C 0.561 176.748 176.094 0.155 0.000 1.035 356 V CA -0.170 62.225 62.300 0.157 0.000 1.084 356 V CB 0.156 32.082 31.823 0.173 0.000 0.953 356 V HN 0.504 nan 8.190 nan 0.000 0.483 357 L N 3.862 125.150 121.223 0.109 0.000 2.453 357 L HA 0.323 4.663 4.340 0.000 0.000 0.261 357 L C 0.527 177.592 176.870 0.326 0.000 1.179 357 L CA -0.506 54.454 54.840 0.200 0.000 0.813 357 L CB 0.241 42.407 42.059 0.179 0.000 1.110 357 L HN 0.681 nan 8.230 nan 0.000 0.466 358 H N 0.649 119.833 119.070 0.189 0.000 2.790 358 H HA 0.300 4.856 4.556 0.000 0.000 0.358 358 H C 0.888 176.244 175.328 0.047 0.000 1.103 358 H CA 0.856 56.975 56.048 0.118 0.000 1.426 358 H CB 0.815 30.613 29.762 0.059 0.000 1.424 358 H HN 0.685 nan 8.280 nan 0.000 0.599 359 G N 2.343 110.678 108.800 -0.775 0.000 2.157 359 G HA2 -0.249 3.712 3.960 0.000 0.000 0.239 359 G HA3 -0.249 3.712 3.960 0.000 0.000 0.239 359 G C -0.648 173.798 174.900 -0.757 0.000 0.982 359 G CA 0.222 44.885 45.100 -0.729 0.000 0.650 359 G HN 0.594 nan 8.290 nan 0.000 0.527 360 Y N 1.261 121.356 120.300 -0.341 0.000 2.457 360 Y HA 0.620 5.170 4.550 0.000 0.000 0.333 360 Y C -1.425 174.241 175.900 -0.391 0.000 1.119 360 Y CA -2.045 55.787 58.100 -0.446 0.000 1.143 360 Y CB 1.516 39.738 38.460 -0.397 0.000 1.230 360 Y HN 0.025 nan 8.280 nan 0.000 0.469 361 P HA 0.331 nan 4.420 nan 0.000 0.276 361 P C -1.377 175.514 177.300 -0.683 0.000 1.252 361 P CA -0.613 61.902 63.100 -0.976 0.000 0.802 361 P CB 1.515 32.360 31.700 -1.425 0.000 1.035 362 K N 0.213 120.180 120.400 -0.721 0.000 2.350 362 K HA 0.291 4.611 4.320 0.000 0.000 0.241 362 K C -0.301 176.127 176.600 -0.287 0.000 0.994 362 K CA -0.752 55.241 56.287 -0.491 0.000 0.839 362 K CB 1.220 33.418 32.500 -0.503 0.000 1.244 362 K HN 0.510 nan 8.250 nan 0.000 0.443 363 D N 2.218 122.535 120.400 -0.138 0.000 2.255 363 D HA 0.056 4.696 4.640 0.000 0.000 0.249 363 D C 1.009 177.311 176.300 0.004 0.000 1.078 363 D CA -0.405 53.542 54.000 -0.089 0.000 0.896 363 D CB 1.085 41.854 40.800 -0.053 0.000 1.194 363 D HN 0.625 nan 8.370 nan 0.000 0.429 364 I N -0.821 119.674 120.570 -0.125 0.000 2.830 364 I HA -0.171 3.999 4.170 0.000 0.000 0.263 364 I C 1.156 177.265 176.117 -0.013 0.000 1.230 364 I CA 0.342 61.652 61.300 0.017 0.000 1.480 364 I CB -0.494 37.418 38.000 -0.147 0.000 1.095 364 I HN 0.301 nan 8.210 nan 0.000 0.455 365 Y N 2.307 122.678 120.300 0.117 0.000 2.130 365 Y HA -0.163 4.387 4.550 0.000 0.000 0.287 365 Y C 3.174 179.080 175.900 0.010 0.000 1.124 365 Y CA 1.312 59.446 58.100 0.056 0.000 1.118 365 Y CB -0.674 37.794 38.460 0.014 0.000 0.994 365 Y HN 0.270 nan 8.280 nan 0.000 0.497 366 S N -1.143 114.644 115.700 0.145 0.000 2.481 366 S HA -0.106 4.364 4.470 0.000 0.000 0.231 366 S C 1.776 176.361 174.600 -0.025 0.000 0.996 366 S CA 1.140 59.369 58.200 0.047 0.000 0.942 366 S CB -0.395 62.821 63.200 0.026 0.000 0.768 366 S HN 0.251 nan 8.310 nan 0.000 0.520 367 S N 0.617 116.279 115.700 -0.063 0.000 2.371 367 S HA 0.345 4.815 4.470 0.000 0.000 0.219 367 S C 1.034 175.356 174.600 -0.464 0.000 1.040 367 S CA 0.599 58.645 58.200 -0.257 0.000 0.958 367 S CB -0.316 62.715 63.200 -0.281 0.000 0.860 367 S HN 0.601 nan 8.310 nan 0.000 0.487 368 F N 0.604 120.405 119.950 -0.249 0.000 2.717 368 F HA 0.353 4.880 4.527 0.000 0.000 0.295 368 F C 1.797 177.334 175.800 -0.439 0.000 1.117 368 F CA 0.376 58.059 58.000 -0.528 0.000 1.361 368 F CB 0.098 38.553 39.000 -0.909 0.000 1.112 368 F HN 0.353 nan 8.300 nan 0.000 0.594 369 G N 0.365 109.094 108.800 -0.118 0.000 2.136 369 G HA2 -0.290 3.670 3.960 0.000 0.000 0.242 369 G HA3 -0.290 3.670 3.960 0.000 0.000 0.242 369 G C 0.160 174.925 174.900 -0.224 0.000 0.989 369 G CA -0.573 44.464 45.100 -0.105 0.000 0.682 369 G HN 0.123 nan 8.290 nan 0.000 0.522 370 F N 1.157 120.974 119.950 -0.220 0.000 2.545 370 F HA 0.402 4.930 4.527 0.001 0.000 0.348 370 F C -0.945 174.780 175.800 -0.125 0.000 1.163 370 F CA -1.314 56.430 58.000 -0.428 0.000 1.331 370 F CB 0.122 38.843 39.000 -0.464 0.000 1.138 370 F HN -0.060 nan 8.300 nan 0.000 0.602 371 P HA 0.112 nan 4.420 nan 0.000 0.271 371 P C 0.368 177.666 177.300 -0.003 0.000 1.218 371 P CA -0.286 62.850 63.100 0.060 0.000 0.780 371 P CB 0.582 32.366 31.700 0.139 0.000 0.901 372 R N 1.237 121.588 120.500 -0.248 0.000 2.241 372 R HA -0.106 4.234 4.340 0.000 0.000 0.224 372 R C 1.593 177.758 176.300 -0.225 0.000 1.101 372 R CA 1.858 57.612 56.100 -0.576 0.000 0.995 372 R CB -0.752 29.224 30.300 -0.539 0.000 0.870 372 R HN 0.620 nan 8.270 nan 0.000 0.463 373 T N -2.806 111.706 114.554 -0.070 0.000 2.962 373 T HA 0.030 4.380 4.350 0.000 0.000 0.270 373 T C 0.809 175.522 174.700 0.021 0.000 1.088 373 T CA 0.246 62.341 62.100 -0.008 0.000 1.127 373 T CB -0.072 68.816 68.868 0.033 0.000 0.883 373 T HN -0.107 nan 8.240 nan 0.000 0.493 374 V N 3.030 122.974 119.914 0.051 0.000 2.421 374 V HA 0.144 4.264 4.120 0.000 0.000 0.271 374 V C 1.097 177.160 176.094 -0.051 0.000 1.031 374 V CA -0.128 62.160 62.300 -0.020 0.000 1.032 374 V CB 0.522 32.248 31.823 -0.163 0.000 1.009 374 V HN 0.338 nan 8.190 nan 0.000 0.477 375 K N 3.629 123.910 120.400 -0.199 0.000 2.334 375 K HA 0.230 4.551 4.320 0.000 0.000 0.195 375 K C 0.521 176.695 176.600 -0.711 0.000 1.045 375 K CA 0.707 56.728 56.287 -0.443 0.000 1.004 375 K CB 0.260 32.387 32.500 -0.623 0.000 0.837 375 K HN 0.857 nan 8.250 nan 0.000 0.510 376 H N -0.828 118.206 119.070 -0.060 0.000 3.042 376 H HA 0.311 4.868 4.556 0.000 0.000 0.346 376 H C -0.673 174.565 175.328 -0.150 0.000 1.294 376 H CA -0.929 55.078 56.048 -0.068 0.000 1.141 376 H CB 1.270 31.042 29.762 0.016 0.000 1.872 376 H HN -0.257 nan 8.280 nan 0.000 0.541 377 I N 2.036 122.592 120.570 -0.023 0.000 2.359 377 I HA 0.046 4.216 4.170 0.000 0.000 0.294 377 I C 0.619 176.773 176.117 0.061 0.000 0.987 377 I CA -0.253 60.975 61.300 -0.121 0.000 1.225 377 I CB 1.277 39.043 38.000 -0.390 0.000 1.366 377 I HN 0.646 nan 8.210 nan 0.000 0.466 378 D N 4.416 124.886 120.400 0.116 0.000 2.183 378 D HA 0.201 4.842 4.640 0.000 0.000 0.205 378 D C 0.639 177.049 176.300 0.184 0.000 0.962 378 D CA 0.981 55.076 54.000 0.160 0.000 0.849 378 D CB 0.661 41.570 40.800 0.183 0.000 0.978 378 D HN 0.657 nan 8.370 nan 0.000 0.488 379 A N -0.765 122.191 122.820 0.226 0.000 2.601 379 A HA 0.747 5.067 4.320 0.000 0.000 0.291 379 A C -1.719 176.034 177.584 0.281 0.000 1.075 379 A CA -0.082 52.096 52.037 0.233 0.000 0.671 379 A CB 1.440 20.553 19.000 0.189 0.000 1.277 379 A HN 0.121 nan 8.150 nan 0.000 0.417 380 A N 0.212 123.134 122.820 0.170 0.000 2.574 380 A HA 0.863 5.183 4.320 0.000 0.000 0.297 380 A C -1.086 176.483 177.584 -0.025 0.000 1.062 380 A CA 0.051 52.075 52.037 -0.022 0.000 0.686 380 A CB 1.056 19.893 19.000 -0.271 0.000 1.285 380 A HN 2.409 nan 8.150 nan 0.000 0.403 381 L N -1.213 119.918 121.223 -0.154 0.000 2.540 381 L HA 0.956 5.297 4.340 0.000 0.000 0.256 381 L C -0.811 175.918 176.870 -0.234 0.000 1.001 381 L CA -0.556 54.217 54.840 -0.112 0.000 0.843 381 L CB 1.899 43.915 42.059 -0.071 0.000 1.436 381 L HN 0.606 nan 8.230 nan 0.000 0.410 382 S N 0.201 115.845 115.700 -0.092 0.000 2.482 382 S HA 0.421 4.891 4.470 0.000 0.000 0.303 382 S C -0.816 173.801 174.600 0.028 0.000 1.091 382 S CA -0.536 57.632 58.200 -0.053 0.000 1.057 382 S CB 1.456 64.707 63.200 0.085 0.000 1.031 382 S HN 0.755 nan 8.310 nan 0.000 0.485 383 E N 3.020 123.252 120.200 0.053 0.000 2.129 383 E HA 0.234 4.585 4.350 0.000 0.000 0.283 383 E C 1.361 178.021 176.600 0.102 0.000 1.080 383 E CA -0.005 56.432 56.400 0.061 0.000 0.867 383 E CB 0.972 30.752 29.700 0.134 0.000 1.056 383 E HN 0.851 nan 8.360 nan 0.000 0.404 384 E N 3.981 124.241 120.200 0.099 0.000 2.070 384 E HA -0.304 4.046 4.350 0.000 0.000 0.197 384 E C 1.586 178.284 176.600 0.163 0.000 1.004 384 E CA 1.930 58.413 56.400 0.138 0.000 0.805 384 E CB -0.664 29.094 29.700 0.097 0.000 0.744 384 E HN 0.646 nan 8.360 nan 0.000 0.451 385 N N -0.137 118.638 118.700 0.126 0.000 2.223 385 N HA -0.151 4.589 4.740 0.000 0.000 0.185 385 N C 1.884 177.503 175.510 0.182 0.000 1.016 385 N CA 2.286 55.413 53.050 0.129 0.000 0.863 385 N CB 0.101 38.642 38.487 0.089 0.000 0.983 385 N HN 0.585 nan 8.380 nan 0.000 0.429 386 T N -4.932 109.738 114.554 0.193 0.000 2.959 386 T HA 0.317 4.667 4.350 0.000 0.000 0.254 386 T C 1.278 176.107 174.700 0.216 0.000 1.003 386 T CA 0.640 62.861 62.100 0.201 0.000 0.950 386 T CB 0.529 69.483 68.868 0.143 0.000 1.090 386 T HN 0.184 nan 8.240 nan 0.000 0.503 387 G N 2.224 111.082 108.800 0.096 0.000 2.153 387 G HA2 -0.221 3.739 3.960 0.000 0.000 0.252 387 G HA3 -0.221 3.739 3.960 0.000 0.000 0.252 387 G C -0.125 174.588 174.900 -0.311 0.000 0.994 387 G CA 0.043 44.940 45.100 -0.340 0.000 0.698 387 G HN 0.584 nan 8.290 nan 0.000 0.521 388 K N 1.030 121.340 120.400 -0.150 0.000 2.227 388 K HA 0.562 4.882 4.320 0.000 0.000 0.280 388 K C 0.012 176.446 176.600 -0.278 0.000 1.041 388 K CA -0.082 56.061 56.287 -0.239 0.000 0.905 388 K CB 1.414 33.806 32.500 -0.180 0.000 1.068 388 K HN 0.117 nan 8.250 nan 0.000 0.470 389 T N 3.360 117.653 114.554 -0.435 0.000 2.779 389 T HA 0.393 4.744 4.350 0.000 0.000 0.280 389 T C -0.737 173.527 174.700 -0.727 0.000 0.987 389 T CA -0.492 61.250 62.100 -0.597 0.000 0.966 389 T CB 0.207 68.600 68.868 -0.793 0.000 0.933 389 T HN 0.194 nan 8.240 nan 0.000 0.442 390 Y N 2.348 122.341 120.300 -0.512 0.000 2.328 390 Y HA 0.568 5.119 4.550 0.000 0.000 0.337 390 Y C -0.324 175.173 175.900 -0.672 0.000 1.008 390 Y CA -1.338 56.523 58.100 -0.399 0.000 1.129 390 Y CB 0.639 39.014 38.460 -0.141 0.000 1.185 390 Y HN 0.528 nan 8.280 nan 0.000 0.476 391 F N 3.576 123.398 119.950 -0.214 0.000 2.444 391 F HA 0.484 5.012 4.527 0.000 0.000 0.342 391 F C -0.842 174.849 175.800 -0.181 0.000 1.121 391 F CA -1.136 56.752 58.000 -0.187 0.000 0.997 391 F CB 0.744 39.691 39.000 -0.089 0.000 1.130 391 F HN 0.264 nan 8.300 nan 0.000 0.454 392 F N 2.854 122.982 119.950 0.297 0.000 2.415 392 F HA 0.620 5.147 4.527 0.000 0.000 0.348 392 F C -0.246 175.677 175.800 0.204 0.000 1.119 392 F CA -0.992 57.165 58.000 0.262 0.000 1.069 392 F CB 1.410 40.498 39.000 0.147 0.000 1.124 392 F HN 0.001 nan 8.300 nan 0.000 0.472 393 V N 4.030 124.160 119.914 0.361 0.000 2.445 393 V HA 0.636 4.757 4.120 0.000 0.000 0.283 393 V C 0.442 176.674 176.094 0.230 0.000 1.014 393 V CA -0.477 61.976 62.300 0.254 0.000 0.852 393 V CB 0.425 32.406 31.823 0.264 0.000 1.021 393 V HN 1.160 nan 8.190 nan 0.000 0.435 394 A N 5.118 128.049 122.820 0.185 0.000 5.391 394 A HA -0.333 3.987 4.320 0.000 0.000 0.315 394 A C 1.305 178.973 177.584 0.139 0.000 1.874 394 A CA 2.080 54.202 52.037 0.141 0.000 0.714 394 A CB -1.426 17.649 19.000 0.126 0.000 1.335 394 A HN 1.477 nan 8.150 nan 0.000 0.382 395 N N 0.072 118.843 118.700 0.118 0.000 2.370 395 N HA 0.275 5.015 4.740 0.000 0.000 0.198 395 N C 0.280 175.862 175.510 0.120 0.000 1.156 395 N CA 0.654 53.771 53.050 0.112 0.000 0.839 395 N CB 0.046 38.596 38.487 0.105 0.000 0.989 395 N HN 0.661 nan 8.380 nan 0.000 0.468 396 K N 0.010 120.510 120.400 0.166 0.000 2.395 396 K HA 0.360 4.680 4.320 0.000 0.000 0.245 396 K C -1.571 175.201 176.600 0.287 0.000 1.017 396 K CA -0.976 55.397 56.287 0.144 0.000 0.852 396 K CB 1.677 34.189 32.500 0.020 0.000 1.311 396 K HN 0.159 nan 8.250 nan 0.000 0.452 397 Y N -2.023 118.291 120.300 0.023 0.000 2.597 397 Y HA 0.659 5.209 4.550 0.000 0.000 0.340 397 Y C -2.040 173.863 175.900 0.005 0.000 1.097 397 Y CA -1.280 56.835 58.100 0.025 0.000 1.037 397 Y CB 1.064 39.405 38.460 -0.199 0.000 1.305 397 Y HN 0.522 nan 8.280 nan 0.000 0.463 398 W N 2.074 123.403 121.300 0.049 0.000 2.761 398 W HA 0.735 5.396 4.660 0.000 0.000 0.340 398 W C -0.570 175.768 176.519 -0.301 0.000 1.072 398 W CA -0.954 56.334 57.345 -0.096 0.000 1.215 398 W CB 1.965 31.463 29.460 0.064 0.000 1.420 398 W HN 0.610 nan 8.180 nan 0.000 0.519 399 R N 2.424 122.472 120.500 -0.754 0.000 2.393 399 R HA 0.391 4.731 4.340 0.000 0.000 0.315 399 R C -1.721 174.316 176.300 -0.437 0.000 0.952 399 R CA -0.835 54.826 56.100 -0.732 0.000 0.842 399 R CB 1.051 30.756 30.300 -0.991 0.000 1.163 399 R HN 0.639 nan 8.270 nan 0.000 0.450 400 Y N 3.152 123.225 120.300 -0.379 0.000 2.352 400 Y HA 0.252 4.802 4.550 0.001 0.000 0.339 400 Y C -0.761 174.983 175.900 -0.260 0.000 0.992 400 Y CA -0.790 57.184 58.100 -0.209 0.000 1.100 400 Y CB 1.497 39.974 38.460 0.028 0.000 1.192 400 Y HN 0.531 nan 8.280 nan 0.000 0.458 401 D N 5.346 125.340 120.400 -0.677 0.000 2.359 401 D HA 0.079 4.719 4.640 0.000 0.000 0.230 401 D C 0.312 176.183 176.300 -0.714 0.000 1.118 401 D CA 0.040 53.713 54.000 -0.544 0.000 0.844 401 D CB 1.174 41.766 40.800 -0.347 0.000 1.059 401 D HN 0.743 nan 8.370 nan 0.000 0.493 402 E N 3.025 122.866 120.200 -0.598 0.000 2.274 402 E HA -0.140 4.210 4.350 0.000 0.000 0.194 402 E C 0.982 177.363 176.600 -0.365 0.000 0.996 402 E CA 0.790 56.839 56.400 -0.585 0.000 0.840 402 E CB 0.145 29.117 29.700 -1.213 0.000 0.772 402 E HN 0.644 nan 8.360 nan 0.000 0.491 403 Y N 1.044 121.293 120.300 -0.085 0.000 2.269 403 Y HA 0.047 4.598 4.550 0.001 0.000 0.294 403 Y C 2.172 178.053 175.900 -0.032 0.000 1.120 403 Y CA 0.605 58.717 58.100 0.019 0.000 1.159 403 Y CB -0.185 38.303 38.460 0.048 0.000 1.024 403 Y HN -0.096 nan 8.280 nan 0.000 0.532 404 K N 0.265 120.686 120.400 0.034 0.000 2.365 404 K HA -0.004 4.316 4.320 0.000 0.000 0.199 404 K C 0.115 176.651 176.600 -0.107 0.000 1.045 404 K CA 0.388 56.652 56.287 -0.038 0.000 0.962 404 K CB -0.015 32.437 32.500 -0.081 0.000 0.759 404 K HN 0.090 nan 8.250 nan 0.000 0.469 405 R N 0.948 121.322 120.500 -0.211 0.000 3.267 405 R HA -0.141 4.199 4.340 0.000 0.000 0.254 405 R C -1.056 175.106 176.300 -0.230 0.000 0.993 405 R CA 0.753 56.735 56.100 -0.197 0.000 0.670 405 R CB -2.567 27.738 30.300 0.007 0.000 1.125 405 R HN 0.397 nan 8.270 nan 0.000 0.434 406 S N -1.539 113.829 115.700 -0.553 0.000 2.547 406 S HA 0.553 5.023 4.470 0.000 0.000 0.270 406 S C -0.351 174.003 174.600 -0.409 0.000 1.150 406 S CA -1.286 56.745 58.200 -0.281 0.000 0.850 406 S CB 1.803 64.922 63.200 -0.135 0.000 1.118 406 S HN 0.169 nan 8.310 nan 0.000 0.461 407 M N 2.667 122.251 119.600 -0.027 0.000 2.248 407 M HA 0.285 4.765 4.480 0.000 0.000 0.345 407 M C -0.493 175.778 176.300 -0.048 0.000 1.243 407 M CA 0.412 55.728 55.300 0.027 0.000 1.090 407 M CB -0.313 32.354 32.600 0.112 0.000 1.683 407 M HN 0.681 nan 8.290 nan 0.000 0.450 408 D N 6.337 126.673 120.400 -0.106 0.000 2.362 408 D HA 0.254 4.894 4.640 0.000 0.000 0.242 408 D C -2.231 174.166 176.300 0.161 0.000 1.132 408 D CA -0.806 53.178 54.000 -0.027 0.000 0.907 408 D CB 0.231 40.985 40.800 -0.078 0.000 1.195 408 D HN 0.400 nan 8.370 nan 0.000 0.429 409 P HA 0.188 nan 4.420 nan 0.000 0.274 409 P C 0.562 177.947 177.300 0.142 0.000 1.231 409 P CA -0.199 62.981 63.100 0.134 0.000 0.790 409 P CB 0.819 32.555 31.700 0.059 0.000 0.951 410 G N -0.138 108.657 108.800 -0.009 0.000 2.141 410 G HA2 -0.204 3.756 3.960 0.000 0.000 0.231 410 G HA3 -0.204 3.756 3.960 0.000 0.000 0.231 410 G C -0.480 174.059 174.900 -0.602 0.000 0.984 410 G CA -0.270 44.671 45.100 -0.266 0.000 0.660 410 G HN 0.478 nan 8.290 nan 0.000 0.525 411 Y N 0.941 121.071 120.300 -0.283 0.000 2.496 411 Y HA 0.638 5.189 4.550 0.000 0.000 0.331 411 Y C -1.450 173.954 175.900 -0.826 0.000 1.140 411 Y CA -1.990 55.758 58.100 -0.585 0.000 1.166 411 Y CB 1.420 39.571 38.460 -0.515 0.000 1.249 411 Y HN 0.039 nan 8.280 nan 0.000 0.479 412 P HA 0.308 nan 4.420 nan 0.000 0.279 412 P C -1.431 175.435 177.300 -0.724 0.000 1.252 412 P CA -0.617 61.768 63.100 -1.191 0.000 0.811 412 P CB 1.588 32.539 31.700 -1.248 0.000 1.035 413 K N 0.815 120.772 120.400 -0.738 0.000 2.306 413 K HA 0.538 4.858 4.320 0.000 0.000 0.236 413 K C 0.061 176.481 176.600 -0.301 0.000 1.013 413 K CA -1.046 54.910 56.287 -0.552 0.000 0.857 413 K CB 0.982 33.104 32.500 -0.630 0.000 1.214 413 K HN 0.369 nan 8.250 nan 0.000 0.449 414 M N 2.243 121.704 119.600 -0.232 0.000 2.185 414 M HA 0.157 4.638 4.480 0.000 0.000 0.357 414 M C 1.303 177.636 176.300 0.056 0.000 1.260 414 M CA 0.239 55.400 55.300 -0.231 0.000 1.124 414 M CB 0.307 32.426 32.600 -0.801 0.000 1.600 414 M HN 0.645 nan 8.290 nan 0.000 0.467 415 I N 2.372 123.041 120.570 0.165 0.000 2.151 415 I HA -0.311 3.860 4.170 0.000 0.000 0.243 415 I C 2.188 178.277 176.117 -0.046 0.000 1.080 415 I CA 1.667 63.072 61.300 0.175 0.000 1.339 415 I CB -0.334 37.692 38.000 0.043 0.000 1.039 415 I HN 0.840 nan 8.210 nan 0.000 0.409 416 A N -0.113 122.594 122.820 -0.189 0.000 2.019 416 A HA -0.215 4.105 4.320 0.000 0.000 0.219 416 A C 2.035 179.617 177.584 -0.003 0.000 1.164 416 A CA 1.459 53.355 52.037 -0.235 0.000 0.644 416 A CB -1.081 17.743 19.000 -0.292 0.000 0.805 416 A HN 0.532 nan 8.150 nan 0.000 0.449 417 H N -0.997 118.036 119.070 -0.062 0.000 2.363 417 H HA -0.066 4.490 4.556 0.000 0.000 0.301 417 H C 1.004 176.266 175.328 -0.109 0.000 1.074 417 H CA 0.943 56.955 56.048 -0.060 0.000 1.354 417 H CB 0.165 29.907 29.762 -0.032 0.000 1.397 417 H HN 0.425 nan 8.280 nan 0.000 0.516 418 D N -0.292 120.088 120.400 -0.034 0.000 2.388 418 D HA 0.030 4.670 4.640 0.000 0.000 0.208 418 D C -0.301 175.514 176.300 -0.808 0.000 1.035 418 D CA 0.434 54.234 54.000 -0.333 0.000 0.875 418 D CB 0.420 41.039 40.800 -0.302 0.000 0.984 418 D HN 0.215 nan 8.370 nan 0.000 0.508 419 F N 1.918 121.578 119.950 -0.482 0.000 2.471 419 F HA 0.301 4.829 4.527 0.000 0.000 0.318 419 F C -2.227 173.150 175.800 -0.705 0.000 1.308 419 F CA -2.230 55.160 58.000 -1.017 0.000 1.162 419 F CB 0.984 39.160 39.000 -1.373 0.000 1.383 419 F HN -0.293 nan 8.300 nan 0.000 0.552 420 P HA 0.213 nan 4.420 nan 0.000 0.268 420 P C 0.932 178.169 177.300 -0.105 0.000 1.204 420 P CA 0.945 63.972 63.100 -0.123 0.000 0.768 420 P CB 1.454 33.146 31.700 -0.014 0.000 0.842 421 G N 3.239 111.929 108.800 -0.183 0.000 2.259 421 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 421 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 421 G C 0.591 175.240 174.900 -0.419 0.000 1.001 421 G CA 0.235 45.238 45.100 -0.161 0.000 0.627 421 G HN 0.606 nan 8.290 nan 0.000 0.501 422 I N -0.607 119.541 120.570 -0.704 0.000 3.793 422 I HA 0.575 4.745 4.170 0.000 0.000 0.315 422 I C 1.317 176.920 176.117 -0.856 0.000 1.275 422 I CA 0.781 61.325 61.300 -1.260 0.000 1.214 422 I CB 0.092 37.297 38.000 -1.325 0.000 1.018 422 I HN 1.467 nan 8.210 nan 0.000 0.439 423 G N 2.193 110.674 108.800 -0.532 0.000 2.568 423 G HA2 -0.233 3.727 3.960 0.000 0.000 0.222 423 G HA3 -0.233 3.727 3.960 0.000 0.000 0.222 423 G C 0.019 174.608 174.900 -0.519 0.000 1.321 423 G CA 0.128 45.034 45.100 -0.322 0.000 0.893 423 G HN 0.536 nan 8.290 nan 0.000 0.569 424 H N 0.299 119.237 119.070 -0.218 0.000 2.767 424 H HA 0.409 4.965 4.556 0.000 0.000 0.260 424 H C 0.533 175.750 175.328 -0.185 0.000 1.172 424 H CA 0.585 56.535 56.048 -0.164 0.000 1.048 424 H CB 1.288 30.996 29.762 -0.089 0.000 1.697 424 H HN 0.470 nan 8.280 nan 0.000 0.606 425 K N 1.108 121.353 120.400 -0.259 0.000 2.542 425 K HA 0.423 4.743 4.320 0.000 0.000 0.259 425 K C -1.901 174.456 176.600 -0.405 0.000 0.932 425 K CA -0.573 55.517 56.287 -0.327 0.000 0.820 425 K CB 2.291 34.525 32.500 -0.443 0.000 1.345 425 K HN -0.096 nan 8.250 nan 0.000 0.432 426 V N 3.892 123.724 119.914 -0.137 0.000 2.569 426 V HA 0.275 4.395 4.120 0.000 0.000 0.301 426 V C -0.373 175.809 176.094 0.146 0.000 1.044 426 V CA -0.665 61.628 62.300 -0.011 0.000 0.874 426 V CB 1.764 33.503 31.823 -0.139 0.000 1.002 426 V HN 0.882 nan 8.190 nan 0.000 0.424 427 D N 2.691 123.254 120.400 0.273 0.000 2.162 427 D HA 0.351 4.991 4.640 0.000 0.000 0.205 427 D C 0.693 177.156 176.300 0.272 0.000 0.964 427 D CA 1.654 55.828 54.000 0.291 0.000 0.847 427 D CB 0.581 41.594 40.800 0.356 0.000 0.988 427 D HN 0.766 nan 8.370 nan 0.000 0.480 428 A N -0.672 122.334 122.820 0.309 0.000 2.608 428 A HA 0.627 4.948 4.320 0.000 0.000 0.292 428 A C -1.715 176.030 177.584 0.268 0.000 1.066 428 A CA -0.535 51.650 52.037 0.247 0.000 0.676 428 A CB 1.796 20.910 19.000 0.189 0.000 1.277 428 A HN -0.006 nan 8.150 nan 0.000 0.413 429 V N 1.242 121.241 119.914 0.142 0.000 3.077 429 V HA 0.874 4.994 4.120 0.000 0.000 0.299 429 V C -1.975 174.164 176.094 0.075 0.000 1.276 429 V CA -0.570 61.725 62.300 -0.009 0.000 0.993 429 V CB 1.986 33.535 31.823 -0.457 0.000 1.076 429 V HN 1.859 nan 8.190 nan 0.000 0.434 430 F N 3.537 123.433 119.950 -0.089 0.000 2.662 430 F HA 0.800 5.327 4.527 0.000 0.000 0.312 430 F C -0.950 174.801 175.800 -0.083 0.000 1.113 430 F CA -1.138 56.785 58.000 -0.128 0.000 0.951 430 F CB 2.028 40.906 39.000 -0.204 0.000 1.344 430 F HN 0.672 nan 8.300 nan 0.000 0.462 431 M N 2.896 122.506 119.600 0.016 0.000 2.404 431 M HA 0.579 5.059 4.480 0.000 0.000 0.338 431 M C -1.496 174.936 176.300 0.221 0.000 1.150 431 M CA -0.470 54.792 55.300 -0.063 0.000 1.016 431 M CB 1.720 34.150 32.600 -0.283 0.000 1.672 431 M HN 0.844 nan 8.290 nan 0.000 0.448 432 K N 2.880 123.474 120.400 0.324 0.000 2.550 432 K HA 0.247 4.568 4.320 0.000 0.000 0.252 432 K C -1.301 175.539 176.600 0.400 0.000 0.943 432 K CA -0.362 56.152 56.287 0.377 0.000 0.806 432 K CB 1.203 33.987 32.500 0.474 0.000 1.289 432 K HN 0.792 nan 8.250 nan 0.000 0.435 433 D N 3.358 123.899 120.400 0.234 0.000 2.737 433 D HA -0.216 4.425 4.640 0.000 0.000 0.233 433 D C 0.721 176.936 176.300 -0.142 0.000 1.155 433 D CA 2.073 56.158 54.000 0.142 0.000 0.667 433 D CB -1.245 39.743 40.800 0.314 0.000 1.060 433 D HN 1.091 nan 8.370 nan 0.000 0.427 434 G N -1.573 107.131 108.800 -0.161 0.000 2.234 434 G HA2 -0.346 3.615 3.960 0.000 0.000 0.260 434 G HA3 -0.346 3.615 3.960 0.000 0.000 0.260 434 G C 0.211 174.873 174.900 -0.396 0.000 0.987 434 G CA 0.278 45.177 45.100 -0.334 0.000 0.625 434 G HN 0.386 nan 8.290 nan 0.000 0.532 435 F N 0.493 120.459 119.950 0.027 0.000 2.385 435 F HA 0.737 5.265 4.527 0.001 0.000 0.336 435 F C 0.554 176.265 175.800 -0.149 0.000 1.100 435 F CA -1.435 56.526 58.000 -0.064 0.000 1.116 435 F CB 0.636 39.474 39.000 -0.269 0.000 1.166 435 F HN -0.068 nan 8.300 nan 0.000 0.511 436 F N 1.862 121.797 119.950 -0.024 0.000 2.410 436 F HA 0.288 4.815 4.527 0.000 0.000 0.348 436 F C -0.501 175.023 175.800 -0.460 0.000 1.106 436 F CA -0.689 57.167 58.000 -0.241 0.000 1.163 436 F CB 0.239 39.134 39.000 -0.174 0.000 1.129 436 F HN 0.260 nan 8.300 nan 0.000 0.516 437 Y N 3.688 123.764 120.300 -0.373 0.000 2.402 437 Y HA 0.407 4.957 4.550 0.000 0.000 0.332 437 Y C -0.661 175.026 175.900 -0.356 0.000 0.960 437 Y CA -0.802 57.079 58.100 -0.364 0.000 1.228 437 Y CB 0.487 38.556 38.460 -0.652 0.000 1.120 437 Y HN 0.353 nan 8.280 nan 0.000 0.491 438 F N 3.339 123.270 119.950 -0.032 0.000 2.399 438 F HA 0.550 5.077 4.527 0.000 0.000 0.334 438 F C -0.651 175.138 175.800 -0.018 0.000 1.097 438 F CA -0.856 57.146 58.000 0.004 0.000 1.076 438 F CB 0.823 39.738 39.000 -0.142 0.000 1.162 438 F HN 0.212 nan 8.300 nan 0.000 0.495 439 F N 1.916 122.103 119.950 0.394 0.000 2.507 439 F HA 0.380 4.907 4.527 0.000 0.000 0.325 439 F C -0.259 175.784 175.800 0.405 0.000 1.116 439 F CA -0.876 57.370 58.000 0.409 0.000 0.930 439 F CB 1.480 40.749 39.000 0.448 0.000 1.146 439 F HN 0.412 nan 8.300 nan 0.000 0.447 440 H N 1.984 121.291 119.070 0.395 0.000 3.018 440 H HA 0.445 5.001 4.556 0.000 0.000 0.334 440 H C 0.520 175.978 175.328 0.217 0.000 0.983 440 H CA -0.013 56.200 56.048 0.276 0.000 1.363 440 H CB 1.402 31.303 29.762 0.232 0.000 1.668 440 H HN 0.813 nan 8.280 nan 0.000 0.513 441 G N 2.997 111.773 108.800 -0.039 0.000 2.672 441 G HA2 -0.452 3.508 3.960 0.000 0.000 0.324 441 G HA3 -0.452 3.508 3.960 0.000 0.000 0.324 441 G C 1.124 176.035 174.900 0.020 0.000 1.286 441 G CA 1.153 46.204 45.100 -0.082 0.000 1.004 441 G HN 0.894 nan 8.290 nan 0.000 0.548 442 T N -0.958 113.581 114.554 -0.026 0.000 3.219 442 T HA 0.449 4.799 4.350 0.000 0.000 0.249 442 T C 0.956 175.661 174.700 0.009 0.000 1.099 442 T CA 0.798 62.895 62.100 -0.004 0.000 0.988 442 T CB -0.021 68.825 68.868 -0.036 0.000 0.999 442 T HN 0.666 nan 8.240 nan 0.000 0.550 443 R N 1.398 121.903 120.500 0.009 0.000 2.407 443 R HA 0.570 4.910 4.340 0.000 0.000 0.303 443 R C -0.415 175.813 176.300 -0.121 0.000 0.981 443 R CA -0.578 55.457 56.100 -0.108 0.000 0.905 443 R CB 1.232 31.448 30.300 -0.140 0.000 1.099 443 R HN 0.350 nan 8.270 nan 0.000 0.459 444 Q N 2.859 122.465 119.800 -0.323 0.000 2.304 444 Q HA 0.300 4.641 4.340 0.000 0.000 0.270 444 Q C -1.704 174.052 176.000 -0.407 0.000 1.035 444 Q CA -0.739 54.821 55.803 -0.405 0.000 0.781 444 Q CB 1.317 29.813 28.738 -0.404 0.000 1.261 444 Q HN 0.588 nan 8.270 nan 0.000 0.444 445 Y N 1.956 122.195 120.300 -0.101 0.000 2.341 445 Y HA 0.339 4.890 4.550 0.000 0.000 0.338 445 Y C -0.161 175.750 175.900 0.019 0.000 0.965 445 Y CA -0.846 57.252 58.100 -0.004 0.000 1.108 445 Y CB 1.623 40.106 38.460 0.037 0.000 1.180 445 Y HN 0.436 nan 8.280 nan 0.000 0.458 446 K N 4.660 125.114 120.400 0.090 0.000 2.285 446 K HA 0.338 4.658 4.320 0.000 0.000 0.286 446 K C -1.663 174.959 176.600 0.036 0.000 1.072 446 K CA -0.296 55.904 56.287 -0.145 0.000 0.913 446 K CB 0.408 32.732 32.500 -0.293 0.000 1.067 446 K HN 0.680 nan 8.250 nan 0.000 0.479 447 F N 3.757 123.708 119.950 0.000 0.000 2.458 447 F HA 0.248 4.775 4.527 0.000 0.000 0.336 447 F C -0.644 175.288 175.800 0.220 0.000 1.114 447 F CA -0.858 57.217 58.000 0.126 0.000 0.987 447 F CB 1.380 40.522 39.000 0.237 0.000 1.130 447 F HN 0.501 nan 8.300 nan 0.000 0.458 448 D N 8.322 128.363 120.400 -0.598 0.000 2.412 448 D HA 0.312 4.952 4.640 0.000 0.000 0.224 448 D C -1.844 174.048 176.300 -0.680 0.000 1.093 448 D CA -2.657 51.171 54.000 -0.287 0.000 0.850 448 D CB 1.723 42.462 40.800 -0.102 0.000 1.046 448 D HN 0.247 nan 8.370 nan 0.000 0.507 449 P HA -0.126 nan 4.420 nan 0.000 0.226 449 P C 0.911 178.172 177.300 -0.066 0.000 1.153 449 P CA 0.822 63.892 63.100 -0.050 0.000 0.777 449 P CB 0.255 32.128 31.700 0.288 0.000 0.794 450 K N 0.260 120.613 120.400 -0.078 0.000 2.128 450 K HA 0.008 4.328 4.320 0.000 0.000 0.202 450 K C 1.629 178.189 176.600 -0.068 0.000 1.050 450 K CA 1.764 58.023 56.287 -0.048 0.000 0.966 450 K CB -1.385 31.097 32.500 -0.030 0.000 0.759 450 K HN 0.074 nan 8.250 nan 0.000 0.454 451 T N -0.359 114.134 114.554 -0.103 0.000 3.107 451 T HA 0.179 4.529 4.350 0.000 0.000 0.249 451 T C -0.103 174.513 174.700 -0.140 0.000 1.096 451 T CA -0.444 61.598 62.100 -0.097 0.000 1.012 451 T CB -0.423 68.400 68.868 -0.074 0.000 0.977 451 T HN 0.328 nan 8.240 nan 0.000 0.527 452 K N 1.776 122.036 120.400 -0.233 0.000 3.451 452 K HA -0.230 4.090 4.320 0.000 0.000 0.273 452 K C -0.019 176.494 176.600 -0.144 0.000 0.944 452 K CA 0.534 56.705 56.287 -0.192 0.000 0.734 452 K CB -1.723 30.770 32.500 -0.012 0.000 1.437 452 K HN 0.845 nan 8.250 nan 0.000 0.454 453 R N -1.104 119.177 120.500 -0.366 0.000 2.716 453 R HA 0.421 4.762 4.340 0.000 0.000 0.271 453 R C -0.952 175.285 176.300 -0.104 0.000 1.028 453 R CA -1.224 54.811 56.100 -0.109 0.000 0.883 453 R CB 0.862 31.122 30.300 -0.067 0.000 1.250 453 R HN -0.028 nan 8.270 nan 0.000 0.465 454 I N 3.085 123.702 120.570 0.078 0.000 2.533 454 I HA 0.073 4.243 4.170 0.000 0.000 0.284 454 I C 1.321 177.442 176.117 0.007 0.000 1.109 454 I CA -0.343 61.024 61.300 0.111 0.000 1.412 454 I CB 0.473 38.580 38.000 0.179 0.000 1.396 454 I HN 0.701 nan 8.210 nan 0.000 0.543 455 L N 4.196 125.393 121.223 -0.044 0.000 2.357 455 L HA 0.137 4.477 4.340 0.000 0.000 0.211 455 L C 0.578 177.398 176.870 -0.084 0.000 1.075 455 L CA 0.806 55.588 54.840 -0.097 0.000 0.830 455 L CB 0.118 42.056 42.059 -0.201 0.000 0.996 455 L HN 0.611 nan 8.230 nan 0.000 0.467 456 T N 0.466 114.982 114.554 -0.063 0.000 2.916 456 T HA 0.546 4.896 4.350 0.000 0.000 0.305 456 T C -1.588 173.082 174.700 -0.050 0.000 1.119 456 T CA -0.297 61.765 62.100 -0.064 0.000 1.008 456 T CB 2.885 71.702 68.868 -0.086 0.000 1.129 456 T HN -0.201 nan 8.240 nan 0.000 0.480 457 L N 4.527 125.694 121.223 -0.093 0.000 2.457 457 L HA 0.570 4.910 4.340 0.000 0.000 0.266 457 L C -0.498 176.268 176.870 -0.172 0.000 0.979 457 L CA -0.142 54.587 54.840 -0.186 0.000 0.857 457 L CB 1.074 43.037 42.059 -0.159 0.000 1.213 457 L HN 0.855 nan 8.230 nan 0.000 0.418 458 Q N 2.489 122.174 119.800 -0.191 0.000 2.991 458 Q HA 0.645 4.986 4.340 0.000 0.000 0.322 458 Q C -0.992 174.937 176.000 -0.119 0.000 0.978 458 Q CA -1.241 54.482 55.803 -0.133 0.000 0.787 458 Q CB 1.366 30.038 28.738 -0.110 0.000 1.492 458 Q HN 0.174 nan 8.270 nan 0.000 0.498 459 K N 0.143 120.507 120.400 -0.061 0.000 2.168 459 K HA 0.384 4.704 4.320 0.000 0.000 0.258 459 K C 0.727 177.378 176.600 0.086 0.000 1.010 459 K CA 0.333 56.614 56.287 -0.011 0.000 0.929 459 K CB 0.873 33.371 32.500 -0.004 0.000 0.998 459 K HN 0.762 nan 8.250 nan 0.000 0.479 460 A N 2.022 124.945 122.820 0.173 0.000 2.019 460 A HA -0.171 4.150 4.320 0.000 0.000 0.219 460 A C 1.176 179.060 177.584 0.500 0.000 1.164 460 A CA 1.792 54.125 52.037 0.493 0.000 0.644 460 A CB -0.544 18.701 19.000 0.408 0.000 0.805 460 A HN 0.772 nan 8.150 nan 0.000 0.449 461 N N 0.240 119.051 118.700 0.184 0.000 2.314 461 N HA -0.044 4.696 4.740 0.000 0.000 0.200 461 N C 1.064 176.529 175.510 -0.075 0.000 1.135 461 N CA 1.118 54.203 53.050 0.059 0.000 0.835 461 N CB -0.574 37.990 38.487 0.128 0.000 0.989 461 N HN 0.418 nan 8.380 nan 0.000 0.478 462 S N -1.032 114.662 115.700 -0.010 0.000 2.453 462 S HA -0.060 4.410 4.470 0.000 0.000 0.231 462 S C 1.214 175.688 174.600 -0.210 0.000 1.005 462 S CA -0.057 58.081 58.200 -0.103 0.000 0.949 462 S CB -0.709 62.407 63.200 -0.139 0.000 0.774 462 S HN 0.436 nan 8.310 nan 0.000 0.510 463 W N 1.363 122.475 121.300 -0.313 0.000 2.595 463 W HA 0.350 5.010 4.660 0.000 0.000 0.257 463 W C 0.640 177.074 176.519 -0.143 0.000 1.267 463 W CA -0.504 56.688 57.345 -0.254 0.000 1.300 463 W CB -0.429 28.875 29.460 -0.258 0.000 1.120 463 W HN 0.191 nan 8.180 nan 0.000 0.618 464 F N -0.217 119.804 119.950 0.117 0.000 2.364 464 F HA 0.405 4.933 4.527 0.000 0.000 0.316 464 F C 1.336 177.152 175.800 0.027 0.000 1.133 464 F CA -0.854 57.172 58.000 0.043 0.000 1.051 464 F CB -0.562 38.429 39.000 -0.015 0.000 1.342 464 F HN -0.219 nan 8.300 nan 0.000 0.507 465 N N 0.000 118.841 118.700 0.235 0.000 1.763 465 N HA 0.000 4.740 4.740 0.000 0.000 0.220 465 N CA 0.000 53.121 53.050 0.119 0.000 0.885 465 N CB 0.000 nan 38.487 nan 0.000 1.341 465 N HN 0.000 nan 8.380 nan 0.000 0.667