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 2x3a_1_A DATA FIRST_RESID 23 DATA SEQUENCE GLDAQLTLVD GSTDDVRVNL TLTNTGDKPI RLLKWQLPGS DDAPLFLVER DATA SEQUENCE DGQPVSYEGA LIKRAAPTDK DFQLLKAGQS LTVQAEVSGL YDMSAQGQYS DATA SEQUENCE IRYQLPARXX XXXXXXXXXS ESNAITLWVE GVNDERVQXX XXXXXXXXXA DATA SEQUENCE GSVSFSGRcT NTQKSDLLTA LDAASGISNN ASSYLAVDXX XGQRYRSWFG DATA SEQUENCE AYSSARWDQA ETNFSKIKDA IDNKPLTFDc ScKQSYFAYV YPDQPYKVYL DATA SEQUENCE cKSFWTAPVT GSDSRAGTIV HQLSHFNVVA GTDDLGYGQA NARNLAKTDP DATA SEQUENCE VKALNNADNH EYFAENTP 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 23 G C 0.000 174.906 174.900 0.010 0.000 0.946 23 G CA 0.000 45.103 45.100 0.005 0.000 0.502 24 L N 0.675 121.907 121.223 0.016 0.000 2.349 24 L HA 0.794 5.134 4.340 0.000 0.000 0.278 24 L C -1.501 175.388 176.870 0.031 0.000 0.996 24 L CA -0.731 54.124 54.840 0.025 0.000 0.825 24 L CB 1.819 43.898 42.059 0.032 0.000 1.243 24 L HN 0.402 nan 8.230 nan 0.000 0.412 25 D N 4.022 124.442 120.400 0.033 0.000 2.256 25 D HA 0.766 5.407 4.640 0.000 0.000 0.246 25 D C -0.950 175.379 176.300 0.049 0.000 1.042 25 D CA 0.072 54.094 54.000 0.036 0.000 0.841 25 D CB 2.159 42.974 40.800 0.025 0.000 1.223 25 D HN 0.717 nan 8.370 nan 0.000 0.470 26 A N 2.279 125.139 122.820 0.066 0.000 2.335 26 A HA 0.537 4.858 4.320 0.000 0.000 0.304 26 A C -0.820 176.805 177.584 0.069 0.000 1.118 26 A CA -0.711 51.377 52.037 0.084 0.000 0.757 26 A CB 1.371 20.482 19.000 0.185 0.000 1.188 26 A HN 0.323 nan 8.150 nan 0.000 0.460 27 Q N 2.054 121.877 119.800 0.039 0.000 2.333 27 Q HA 0.653 4.993 4.340 0.000 0.000 0.268 27 Q C -1.928 174.092 176.000 0.032 0.000 1.007 27 Q CA -0.379 55.446 55.803 0.037 0.000 0.810 27 Q CB 1.471 30.223 28.738 0.023 0.000 1.264 27 Q HN 0.646 nan 8.270 nan 0.000 0.452 28 L N 3.808 125.064 121.223 0.054 0.000 2.307 28 L HA 0.771 5.112 4.340 0.000 0.000 0.284 28 L C -0.803 176.089 176.870 0.038 0.000 1.023 28 L CA 0.203 55.079 54.840 0.059 0.000 0.810 28 L CB 1.875 44.002 42.059 0.114 0.000 1.231 28 L HN 0.913 nan 8.230 nan 0.000 0.423 29 T N 2.064 116.630 114.554 0.021 0.000 2.900 29 T HA 0.573 4.924 4.350 0.000 0.000 0.295 29 T C -0.644 174.056 174.700 -0.001 0.000 1.044 29 T CA -0.831 61.276 62.100 0.012 0.000 0.995 29 T CB 1.431 70.303 68.868 0.007 0.000 1.072 29 T HN 0.482 nan 8.240 nan 0.000 0.473 30 L N 2.669 123.890 121.223 -0.004 0.000 2.349 30 L HA 0.582 4.922 4.340 0.000 0.000 0.275 30 L C -0.434 176.425 176.870 -0.019 0.000 1.115 30 L CA -0.241 54.588 54.840 -0.018 0.000 0.820 30 L CB 0.849 42.901 42.059 -0.012 0.000 1.135 30 L HN 0.667 nan 8.230 nan 0.000 0.445 31 V N 4.443 124.339 119.914 -0.029 0.000 2.465 31 V HA 0.256 4.377 4.120 0.000 0.000 0.279 31 V C -0.196 175.883 176.094 -0.026 0.000 1.045 31 V CA -0.766 61.518 62.300 -0.027 0.000 0.938 31 V CB 1.124 32.927 31.823 -0.033 0.000 0.986 31 V HN 0.681 nan 8.190 nan 0.000 0.467 32 D N 3.618 124.006 120.400 -0.019 0.000 2.264 32 D HA 0.590 5.230 4.640 0.000 0.000 0.250 32 D C 0.301 176.588 176.300 -0.021 0.000 1.113 32 D CA 0.478 54.468 54.000 -0.017 0.000 0.871 32 D CB 2.103 42.896 40.800 -0.011 0.000 1.167 32 D HN 0.816 nan 8.370 nan 0.000 0.447 33 G N -0.623 108.164 108.800 -0.023 0.000 2.600 33 G HA2 0.336 4.296 3.960 0.000 0.000 0.293 33 G HA3 0.336 4.296 3.960 0.000 0.000 0.293 33 G C -0.320 174.565 174.900 -0.025 0.000 1.408 33 G CA -0.637 44.447 45.100 -0.027 0.000 0.782 33 G HN 0.279 nan 8.290 nan 0.000 0.482 34 S N -1.304 114.381 115.700 -0.026 0.000 2.663 34 S HA 0.339 4.809 4.470 0.000 0.000 0.243 34 S C 0.908 175.492 174.600 -0.027 0.000 1.009 34 S CA 0.557 58.744 58.200 -0.022 0.000 0.988 34 S CB -0.148 63.042 63.200 -0.016 0.000 0.896 34 S HN 1.162 nan 8.310 nan 0.000 0.502 35 T N -0.511 114.019 114.554 -0.040 0.000 2.810 35 T HA 0.377 4.727 4.350 0.000 0.000 0.277 35 T C 0.091 174.761 174.700 -0.050 0.000 0.973 35 T CA -0.411 61.660 62.100 -0.049 0.000 0.949 35 T CB 0.417 69.243 68.868 -0.071 0.000 1.075 35 T HN -0.026 nan 8.240 nan 0.000 0.537 36 D N 0.108 120.472 120.400 -0.059 0.000 2.336 36 D HA 0.132 4.772 4.640 0.000 0.000 0.229 36 D C -0.129 176.113 176.300 -0.097 0.000 1.061 36 D CA 0.051 54.010 54.000 -0.068 0.000 0.875 36 D CB -0.254 40.507 40.800 -0.065 0.000 0.904 36 D HN 0.478 nan 8.370 nan 0.000 0.525 37 D N 0.062 120.402 120.400 -0.100 0.000 2.368 37 D HA 0.082 4.722 4.640 0.000 0.000 0.240 37 D C 0.254 176.485 176.300 -0.114 0.000 1.169 37 D CA -0.079 53.852 54.000 -0.115 0.000 0.906 37 D CB 1.545 42.278 40.800 -0.112 0.000 1.187 37 D HN -0.214 nan 8.370 nan 0.000 0.435 38 V N 2.312 122.148 119.914 -0.129 0.000 2.250 38 V HA 0.257 4.377 4.120 0.000 0.000 0.268 38 V C 0.028 176.043 176.094 -0.131 0.000 1.043 38 V CA -0.570 61.648 62.300 -0.138 0.000 0.814 38 V CB 0.151 31.863 31.823 -0.184 0.000 1.072 38 V HN 0.323 nan 8.190 nan 0.000 0.451 39 R N 2.639 123.077 120.500 -0.103 0.000 2.486 39 R HA 0.810 5.150 4.340 0.000 0.000 0.286 39 R C -0.475 175.772 176.300 -0.087 0.000 0.999 39 R CA -0.605 55.440 56.100 -0.092 0.000 0.993 39 R CB 1.977 32.236 30.300 -0.067 0.000 1.084 39 R HN 0.516 nan 8.270 nan 0.000 0.487 40 V N -1.225 118.636 119.914 -0.087 0.000 2.876 40 V HA 0.534 4.654 4.120 0.000 0.000 0.312 40 V C -0.775 175.303 176.094 -0.027 0.000 1.085 40 V CA -1.085 61.178 62.300 -0.062 0.000 0.945 40 V CB 2.338 34.108 31.823 -0.088 0.000 1.017 40 V HN 0.772 nan 8.190 nan 0.000 0.428 41 N N 2.431 121.123 118.700 -0.014 0.000 2.424 41 N HA 0.655 5.396 4.740 0.000 0.000 0.271 41 N C -1.222 174.284 175.510 -0.008 0.000 0.985 41 N CA -0.532 52.512 53.050 -0.010 0.000 0.921 41 N CB 1.911 40.391 38.487 -0.012 0.000 1.149 41 N HN 0.798 nan 8.380 nan 0.000 0.492 42 L N 2.665 123.871 121.223 -0.029 0.000 2.298 42 L HA 0.467 4.808 4.340 0.000 0.000 0.284 42 L C -0.769 176.052 176.870 -0.081 0.000 1.013 42 L CA -0.090 54.703 54.840 -0.077 0.000 0.824 42 L CB 1.269 43.211 42.059 -0.195 0.000 1.221 42 L HN 0.407 nan 8.230 nan 0.000 0.418 43 T N 6.618 121.141 114.554 -0.052 0.000 2.743 43 T HA 0.525 4.876 4.350 0.000 0.000 0.292 43 T C -0.178 174.503 174.700 -0.032 0.000 0.972 43 T CA -0.218 61.861 62.100 -0.035 0.000 0.967 43 T CB 0.522 69.382 68.868 -0.014 0.000 0.926 43 T HN 0.428 nan 8.240 nan 0.000 0.459 44 L N 3.385 124.589 121.223 -0.032 0.000 2.307 44 L HA 0.593 4.933 4.340 0.000 0.000 0.284 44 L C 0.135 177.007 176.870 0.004 0.000 1.023 44 L CA -0.619 54.217 54.840 -0.007 0.000 0.810 44 L CB 1.680 43.734 42.059 -0.007 0.000 1.231 44 L HN 0.589 nan 8.230 nan 0.000 0.423 45 T N 1.340 115.902 114.554 0.014 0.000 2.928 45 T HA 0.187 4.537 4.350 0.000 0.000 0.296 45 T C -0.449 174.260 174.700 0.014 0.000 1.000 45 T CA -0.617 61.489 62.100 0.011 0.000 0.989 45 T CB 1.353 70.227 68.868 0.010 0.000 1.005 45 T HN 0.365 nan 8.240 nan 0.000 0.442 46 N N 2.343 121.050 118.700 0.011 0.000 2.415 46 N HA 0.090 4.830 4.740 0.000 0.000 0.250 46 N C 1.336 176.849 175.510 0.006 0.000 1.127 46 N CA -0.184 52.871 53.050 0.009 0.000 0.945 46 N CB 0.877 39.367 38.487 0.006 0.000 1.196 46 N HN 0.721 nan 8.380 nan 0.000 0.499 47 T N -0.301 114.257 114.554 0.007 0.000 3.100 47 T HA 0.211 4.561 4.350 0.000 0.000 0.253 47 T C 1.038 175.739 174.700 0.002 0.000 1.118 47 T CA 0.004 62.107 62.100 0.005 0.000 1.058 47 T CB -0.077 68.795 68.868 0.006 0.000 0.953 47 T HN 0.297 nan 8.240 nan 0.000 0.515 48 G N 0.489 109.289 108.800 0.001 0.000 2.510 48 G HA2 0.395 4.355 3.960 0.000 0.000 0.280 48 G HA3 0.395 4.355 3.960 0.000 0.000 0.280 48 G C -0.077 174.821 174.900 -0.003 0.000 1.386 48 G CA -0.382 44.717 45.100 -0.002 0.000 1.047 48 G HN 0.206 nan 8.290 nan 0.000 0.527 49 D N -0.897 119.500 120.400 -0.005 0.000 2.379 49 D HA 0.146 4.786 4.640 0.000 0.000 0.208 49 D C 0.514 176.809 176.300 -0.008 0.000 1.065 49 D CA 0.621 54.617 54.000 -0.006 0.000 0.848 49 D CB 0.788 41.584 40.800 -0.006 0.000 0.949 49 D HN 0.203 nan 8.370 nan 0.000 0.509 50 K N 0.986 121.380 120.400 -0.010 0.000 2.385 50 K HA 0.458 4.779 4.320 0.000 0.000 0.248 50 K C -2.764 173.828 176.600 -0.014 0.000 0.955 50 K CA -1.930 54.349 56.287 -0.013 0.000 0.816 50 K CB 2.315 34.804 32.500 -0.017 0.000 1.250 50 K HN -0.257 nan 8.250 nan 0.000 0.434 51 P HA 0.054 nan 4.420 nan 0.000 0.268 51 P C -0.581 176.706 177.300 -0.020 0.000 1.208 51 P CA -0.028 63.063 63.100 -0.014 0.000 0.777 51 P CB 0.328 32.019 31.700 -0.016 0.000 0.875 52 I N -1.275 119.287 120.570 -0.014 0.000 2.957 52 I HA 0.669 4.839 4.170 0.000 0.000 0.310 52 I C -0.569 175.542 176.117 -0.010 0.000 1.063 52 I CA -1.585 59.703 61.300 -0.020 0.000 1.033 52 I CB 2.576 40.572 38.000 -0.007 0.000 1.230 52 I HN 0.125 nan 8.210 nan 0.000 0.447 53 R N 3.517 124.005 120.500 -0.021 0.000 2.494 53 R HA 0.720 5.061 4.340 0.000 0.000 0.305 53 R C -1.384 175.002 176.300 0.143 0.000 0.959 53 R CA -0.771 55.344 56.100 0.027 0.000 0.864 53 R CB 2.152 32.381 30.300 -0.119 0.000 1.159 53 R HN 0.548 nan 8.270 nan 0.000 0.446 54 L N 3.702 125.040 121.223 0.191 0.000 2.313 54 L HA 0.339 4.680 4.340 0.000 0.000 0.283 54 L C -0.398 176.532 176.870 0.100 0.000 1.013 54 L CA -1.339 53.599 54.840 0.162 0.000 0.816 54 L CB 1.603 43.708 42.059 0.078 0.000 1.236 54 L HN 0.357 nan 8.230 nan 0.000 0.419 55 L N 4.108 125.310 121.223 -0.036 0.000 2.615 55 L HA -0.009 4.331 4.340 0.000 0.000 0.271 55 L C 1.270 177.935 176.870 -0.342 0.000 1.183 55 L CA 0.714 55.225 54.840 -0.548 0.000 0.933 55 L CB 0.188 41.945 42.059 -0.503 0.000 1.199 55 L HN 0.525 nan 8.230 nan 0.000 0.487 56 K N 3.772 123.914 120.400 -0.430 0.000 2.147 56 K HA -0.159 4.161 4.320 0.000 0.000 0.205 56 K C 1.248 177.882 176.600 0.057 0.000 1.049 56 K CA 1.763 57.963 56.287 -0.145 0.000 0.936 56 K CB -0.140 32.293 32.500 -0.112 0.000 0.722 56 K HN 0.677 nan 8.250 nan 0.000 0.446 57 W N 1.408 122.646 121.300 -0.103 0.000 2.465 57 W HA -0.077 4.584 4.660 0.000 0.000 0.268 57 W C 1.143 177.644 176.519 -0.029 0.000 1.242 57 W CA 0.614 57.922 57.345 -0.062 0.000 1.248 57 W CB -0.551 28.856 29.460 -0.089 0.000 1.118 57 W HN 0.219 nan 8.180 nan 0.000 0.587 58 Q N -0.638 119.261 119.800 0.164 0.000 2.247 58 Q HA 0.089 4.429 4.340 0.000 0.000 0.204 58 Q C -0.068 176.031 176.000 0.165 0.000 0.872 58 Q CA -0.141 55.735 55.803 0.121 0.000 0.951 58 Q CB 0.239 29.009 28.738 0.054 0.000 1.099 58 Q HN -0.121 nan 8.270 nan 0.000 0.501 59 L N 1.203 122.507 121.223 0.136 0.000 2.325 59 L HA 0.421 4.761 4.340 0.000 0.000 0.279 59 L C -2.192 174.747 176.870 0.115 0.000 1.054 59 L CA -2.488 52.413 54.840 0.103 0.000 0.804 59 L CB 0.617 42.709 42.059 0.055 0.000 1.200 59 L HN -0.132 nan 8.230 nan 0.000 0.436 60 P HA 0.432 nan 4.420 nan 0.000 0.268 60 P C -0.190 177.184 177.300 0.123 0.000 1.205 60 P CA 0.047 63.245 63.100 0.164 0.000 0.771 60 P CB 0.810 32.631 31.700 0.201 0.000 0.858 61 G N 0.151 109.030 108.800 0.131 0.000 2.494 61 G HA2 0.279 4.239 3.960 0.000 0.000 0.308 61 G HA3 0.279 4.239 3.960 0.000 0.000 0.308 61 G C 0.561 175.516 174.900 0.092 0.000 1.263 61 G CA 0.027 45.186 45.100 0.098 0.000 0.840 61 G HN 0.315 nan 8.290 nan 0.000 0.479 62 S N -0.712 115.032 115.700 0.073 0.000 2.481 62 S HA 0.107 4.577 4.470 0.000 0.000 0.231 62 S C 0.116 174.752 174.600 0.060 0.000 0.996 62 S CA 0.865 59.101 58.200 0.060 0.000 0.942 62 S CB -0.027 63.202 63.200 0.047 0.000 0.768 62 S HN 0.399 nan 8.310 nan 0.000 0.520 63 D N 2.711 123.149 120.400 0.065 0.000 2.210 63 D HA 0.351 4.992 4.640 0.000 0.000 0.249 63 D C -0.924 175.425 176.300 0.082 0.000 1.078 63 D CA -0.341 53.688 54.000 0.050 0.000 0.875 63 D CB 1.070 41.875 40.800 0.010 0.000 1.175 63 D HN 0.146 nan 8.370 nan 0.000 0.440 64 D N 0.686 121.138 120.400 0.087 0.000 2.389 64 D HA 0.471 5.111 4.640 0.000 0.000 0.247 64 D C -0.116 176.290 176.300 0.177 0.000 1.128 64 D CA 0.154 54.246 54.000 0.154 0.000 0.884 64 D CB 1.125 42.011 40.800 0.144 0.000 1.194 64 D HN 0.379 nan 8.370 nan 0.000 0.441 65 A N 2.846 125.804 122.820 0.230 0.000 2.612 65 A HA 0.589 4.910 4.320 0.000 0.000 0.293 65 A C -2.817 174.759 177.584 -0.013 0.000 1.075 65 A CA -1.240 50.854 52.037 0.095 0.000 0.680 65 A CB 1.962 20.993 19.000 0.053 0.000 1.279 65 A HN 0.354 nan 8.150 nan 0.000 0.411 66 P HA 0.321 nan 4.420 nan 0.000 0.251 66 P C -0.007 177.276 177.300 -0.030 0.000 1.718 66 P CA 0.047 62.865 63.100 -0.470 0.000 1.119 66 P CB 0.117 31.302 31.700 -0.859 0.000 1.762 67 L N 1.216 122.539 121.223 0.167 0.000 2.529 67 L HA 0.217 4.557 4.340 0.000 0.000 0.223 67 L C 0.607 177.278 176.870 -0.331 0.000 1.113 67 L CA 0.467 55.234 54.840 -0.122 0.000 0.861 67 L CB -0.246 41.741 42.059 -0.120 0.000 1.012 67 L HN 0.121 nan 8.230 nan 0.000 0.461 68 F N -0.203 119.794 119.950 0.079 0.000 2.507 68 F HA 0.467 4.995 4.527 0.000 0.000 0.327 68 F C -0.041 175.657 175.800 -0.171 0.000 1.068 68 F CA -0.789 57.140 58.000 -0.118 0.000 0.965 68 F CB 1.497 40.287 39.000 -0.350 0.000 1.192 68 F HN -0.309 nan 8.300 nan 0.000 0.476 69 L N 3.651 124.912 121.223 0.063 0.000 2.255 69 L HA 0.518 4.858 4.340 0.000 0.000 0.289 69 L C -0.960 175.915 176.870 0.008 0.000 1.046 69 L CA -0.694 54.163 54.840 0.029 0.000 0.816 69 L CB 0.862 42.933 42.059 0.019 0.000 1.197 69 L HN 0.291 nan 8.230 nan 0.000 0.427 70 V N 3.506 123.414 119.914 -0.010 0.000 2.417 70 V HA 0.421 4.541 4.120 0.000 0.000 0.291 70 V C -0.151 175.990 176.094 0.078 0.000 1.024 70 V CA -0.623 61.685 62.300 0.014 0.000 0.861 70 V CB 1.878 33.674 31.823 -0.046 0.000 0.985 70 V HN 0.713 nan 8.190 nan 0.000 0.436 71 E N 3.502 123.738 120.200 0.059 0.000 2.317 71 E HA 0.578 4.929 4.350 0.000 0.000 0.270 71 E C -0.906 175.575 176.600 -0.197 0.000 0.885 71 E CA -0.997 55.385 56.400 -0.030 0.000 0.760 71 E CB 3.150 32.830 29.700 -0.034 0.000 1.227 71 E HN 0.530 nan 8.360 nan 0.000 0.434 72 R N 2.328 122.600 120.500 -0.381 0.000 2.360 72 R HA 0.147 4.487 4.340 0.000 0.000 0.318 72 R C -1.063 175.010 176.300 -0.378 0.000 0.950 72 R CA -0.222 55.432 56.100 -0.743 0.000 0.837 72 R CB 0.469 30.167 30.300 -1.004 0.000 1.165 72 R HN 0.520 nan 8.270 nan 0.000 0.458 73 D N 3.740 123.966 120.400 -0.290 0.000 2.723 73 D HA -0.173 4.467 4.640 0.000 0.000 0.236 73 D C 0.758 176.999 176.300 -0.100 0.000 1.138 73 D CA 1.799 55.710 54.000 -0.148 0.000 0.676 73 D CB -1.111 39.609 40.800 -0.133 0.000 1.069 73 D HN 1.086 nan 8.370 nan 0.000 0.430 74 G N -0.913 107.834 108.800 -0.088 0.000 2.189 74 G HA2 -0.355 3.606 3.960 0.000 0.000 0.267 74 G HA3 -0.355 3.606 3.960 0.000 0.000 0.267 74 G C 0.136 175.007 174.900 -0.048 0.000 0.975 74 G CA 0.532 45.602 45.100 -0.051 0.000 0.644 74 G HN 0.425 nan 8.290 nan 0.000 0.537 75 Q N 0.385 120.141 119.800 -0.072 0.000 2.322 75 Q HA 0.412 4.752 4.340 0.000 0.000 0.265 75 Q C -2.557 173.417 176.000 -0.043 0.000 0.985 75 Q CA -2.006 53.767 55.803 -0.050 0.000 0.849 75 Q CB 1.985 30.692 28.738 -0.051 0.000 1.274 75 Q HN 0.147 nan 8.270 nan 0.000 0.449 76 P HA -0.089 nan 4.420 nan 0.000 0.264 76 P C -0.215 177.116 177.300 0.051 0.000 1.183 76 P CA 0.152 63.273 63.100 0.035 0.000 0.763 76 P CB 0.437 32.165 31.700 0.047 0.000 0.807 77 V N 0.658 120.632 119.914 0.101 0.000 3.096 77 V HA 0.494 4.614 4.120 0.000 0.000 0.319 77 V C 0.329 176.533 176.094 0.184 0.000 1.082 77 V CA -0.710 61.671 62.300 0.134 0.000 1.022 77 V CB 1.412 33.352 31.823 0.194 0.000 1.103 77 V HN 0.347 nan 8.190 nan 0.000 0.455 78 S N 1.039 116.835 115.700 0.161 0.000 2.549 78 S HA 0.243 4.713 4.470 0.000 0.000 0.286 78 S C -0.531 174.205 174.600 0.227 0.000 1.314 78 S CA 0.073 58.372 58.200 0.165 0.000 1.062 78 S CB -0.239 63.020 63.200 0.099 0.000 0.865 78 S HN 0.811 nan 8.310 nan 0.000 0.498 79 Y N 2.632 122.983 120.300 0.084 0.000 2.442 79 Y HA 0.146 4.696 4.550 0.000 0.000 0.330 79 Y C 1.066 176.908 175.900 -0.096 0.000 1.129 79 Y CA 0.025 58.094 58.100 -0.052 0.000 1.365 79 Y CB 0.486 38.939 38.460 -0.011 0.000 1.233 79 Y HN 0.649 nan 8.280 nan 0.000 0.529 80 E N 4.008 123.771 120.200 -0.729 0.000 2.603 80 E HA 0.207 4.557 4.350 0.000 0.000 0.211 80 E C 0.410 176.587 176.600 -0.704 0.000 0.995 80 E CA 0.110 56.198 56.400 -0.520 0.000 0.990 80 E CB 0.768 30.298 29.700 -0.284 0.000 1.036 80 E HN 0.860 nan 8.360 nan 0.000 0.475 81 G N 0.740 108.668 108.800 -1.455 0.000 2.613 81 G HA2 0.589 4.549 3.960 0.000 0.000 0.303 81 G HA3 0.589 4.549 3.960 0.000 0.000 0.303 81 G C -0.249 174.387 174.900 -0.440 0.000 1.312 81 G CA -0.143 44.453 45.100 -0.840 0.000 1.036 81 G HN 0.138 nan 8.290 nan 0.000 0.513 82 A N -1.284 121.484 122.820 -0.087 0.000 2.257 82 A HA 0.738 5.058 4.320 0.000 0.000 0.289 82 A C -0.485 177.203 177.584 0.173 0.000 1.095 82 A CA -0.374 51.685 52.037 0.038 0.000 0.836 82 A CB 0.500 19.518 19.000 0.030 0.000 1.111 82 A HN 0.552 nan 8.150 nan 0.000 0.497 83 L N 0.850 122.142 121.223 0.115 0.000 2.356 83 L HA 0.496 4.836 4.340 0.000 0.000 0.277 83 L C -0.819 176.064 176.870 0.021 0.000 0.996 83 L CA -0.054 54.841 54.840 0.092 0.000 0.822 83 L CB 1.584 43.697 42.059 0.090 0.000 1.256 83 L HN 0.543 nan 8.230 nan 0.000 0.413 84 I N 2.843 123.401 120.570 -0.019 0.000 2.412 84 I HA 0.327 4.497 4.170 0.000 0.000 0.296 84 I C 0.045 176.102 176.117 -0.100 0.000 0.987 84 I CA -0.726 60.530 61.300 -0.073 0.000 1.180 84 I CB 1.874 39.797 38.000 -0.128 0.000 1.340 84 I HN 0.549 nan 8.210 nan 0.000 0.455 85 K N 7.140 127.484 120.400 -0.094 0.000 2.312 85 K HA 0.409 4.729 4.320 0.000 0.000 0.287 85 K C -0.720 175.779 176.600 -0.168 0.000 1.062 85 K CA -0.364 55.861 56.287 -0.102 0.000 0.934 85 K CB 0.658 33.120 32.500 -0.063 0.000 1.027 85 K HN 0.609 nan 8.250 nan 0.000 0.478 86 R N 2.317 122.683 120.500 -0.224 0.000 2.803 86 R HA 0.465 4.805 4.340 0.000 0.000 0.276 86 R C -0.505 175.717 176.300 -0.130 0.000 0.978 86 R CA -0.991 54.910 56.100 -0.331 0.000 0.939 86 R CB 1.834 31.626 30.300 -0.846 0.000 1.179 86 R HN 0.670 nan 8.270 nan 0.000 0.472 87 A N 1.354 124.154 122.820 -0.032 0.000 2.267 87 A HA 0.602 4.922 4.320 0.000 0.000 0.271 87 A C 0.089 177.802 177.584 0.215 0.000 1.131 87 A CA -0.214 51.871 52.037 0.080 0.000 0.818 87 A CB 0.061 19.114 19.000 0.088 0.000 1.118 87 A HN 0.803 nan 8.150 nan 0.000 0.501 88 A N 0.880 123.811 122.820 0.186 0.000 2.531 88 A HA 0.483 4.803 4.320 0.000 0.000 0.236 88 A C -1.823 175.924 177.584 0.271 0.000 1.062 88 A CA -0.570 51.595 52.037 0.212 0.000 0.760 88 A CB -0.772 18.306 19.000 0.130 0.000 0.995 88 A HN 0.651 nan 8.150 nan 0.000 0.501 89 P HA 0.306 nan 4.420 nan 0.000 0.274 89 P C -0.072 177.272 177.300 0.075 0.000 1.231 89 P CA 0.002 63.047 63.100 -0.091 0.000 0.790 89 P CB 0.962 32.179 31.700 -0.804 0.000 0.951 90 T N -2.339 112.258 114.554 0.073 0.000 2.938 90 T HA 0.260 4.610 4.350 0.000 0.000 0.285 90 T C 0.916 175.731 174.700 0.192 0.000 1.028 90 T CA -0.552 61.626 62.100 0.129 0.000 1.005 90 T CB 0.492 69.419 68.868 0.098 0.000 1.157 90 T HN 0.145 nan 8.240 nan 0.000 0.550 91 D N 0.593 121.079 120.400 0.145 0.000 2.157 91 D HA -0.133 4.507 4.640 0.000 0.000 0.191 91 D C 1.776 178.172 176.300 0.161 0.000 1.004 91 D CA 1.580 55.663 54.000 0.138 0.000 0.854 91 D CB -0.268 40.559 40.800 0.045 0.000 0.936 91 D HN 0.593 nan 8.370 nan 0.000 0.446 92 K N 0.489 120.944 120.400 0.093 0.000 2.360 92 K HA -0.077 4.243 4.320 0.000 0.000 0.201 92 K C 1.137 177.743 176.600 0.011 0.000 1.046 92 K CA 0.832 57.154 56.287 0.059 0.000 0.940 92 K CB 0.097 32.632 32.500 0.058 0.000 0.748 92 K HN 0.204 nan 8.250 nan 0.000 0.465 93 D N -0.502 119.852 120.400 -0.077 0.000 2.340 93 D HA 0.003 4.643 4.640 0.000 0.000 0.220 93 D C -0.360 175.568 176.300 -0.619 0.000 1.039 93 D CA 0.459 54.209 54.000 -0.417 0.000 0.866 93 D CB 0.197 40.504 40.800 -0.821 0.000 0.913 93 D HN 0.083 nan 8.370 nan 0.000 0.523 94 F N 0.990 120.811 119.950 -0.215 0.000 2.443 94 F HA 0.259 4.787 4.527 0.000 0.000 0.335 94 F C 0.745 176.483 175.800 -0.102 0.000 1.104 94 F CA -1.189 56.706 58.000 -0.175 0.000 1.013 94 F CB 1.469 40.382 39.000 -0.146 0.000 1.136 94 F HN -0.356 nan 8.300 nan 0.000 0.470 95 Q N 3.252 123.098 119.800 0.078 0.000 2.267 95 Q HA 0.448 4.788 4.340 0.000 0.000 0.255 95 Q C -1.334 174.705 176.000 0.065 0.000 0.923 95 Q CA -0.590 55.244 55.803 0.052 0.000 0.925 95 Q CB 1.369 30.121 28.738 0.023 0.000 1.195 95 Q HN 0.727 nan 8.270 nan 0.000 0.417 96 L N 4.693 125.941 121.223 0.043 0.000 2.331 96 L HA 0.411 4.752 4.340 0.000 0.000 0.278 96 L C -1.444 175.437 176.870 0.019 0.000 1.106 96 L CA -0.436 54.420 54.840 0.026 0.000 0.824 96 L CB 0.711 42.778 42.059 0.014 0.000 1.142 96 L HN 0.722 nan 8.230 nan 0.000 0.443 97 L N 5.843 127.075 121.223 0.016 0.000 2.319 97 L HA 0.460 4.800 4.340 0.000 0.000 0.281 97 L C -0.250 176.623 176.870 0.005 0.000 1.005 97 L CA -0.235 54.612 54.840 0.011 0.000 0.828 97 L CB 1.183 43.251 42.059 0.014 0.000 1.227 97 L HN 0.600 nan 8.230 nan 0.000 0.415 98 K N 2.620 123.022 120.400 0.003 0.000 2.187 98 K HA 0.532 4.852 4.320 0.000 0.000 0.247 98 K C 0.105 176.705 176.600 -0.001 0.000 1.019 98 K CA -0.225 56.061 56.287 -0.000 0.000 0.893 98 K CB 0.339 32.839 32.500 -0.001 0.000 1.025 98 K HN 0.743 nan 8.250 nan 0.000 0.500 99 A N 0.688 123.507 122.820 -0.003 0.000 2.546 99 A HA 0.340 4.660 4.320 0.000 0.000 0.243 99 A C 1.256 178.840 177.584 -0.001 0.000 1.063 99 A CA 0.753 52.789 52.037 -0.002 0.000 0.757 99 A CB -0.950 18.048 19.000 -0.004 0.000 0.991 99 A HN 0.886 nan 8.150 nan 0.000 0.503 100 G N 0.638 109.438 108.800 0.001 0.000 2.234 100 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 100 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 100 G C 0.453 175.354 174.900 0.002 0.000 0.987 100 G CA 0.666 45.767 45.100 0.001 0.000 0.625 100 G HN 1.079 nan 8.290 nan 0.000 0.532 101 Q N 0.662 120.464 119.800 0.002 0.000 2.230 101 Q HA 0.645 4.985 4.340 0.000 0.000 0.248 101 Q C -0.560 175.442 176.000 0.003 0.000 0.915 101 Q CA -0.167 55.638 55.803 0.002 0.000 0.900 101 Q CB 1.032 29.772 28.738 0.003 0.000 1.229 101 Q HN 0.240 nan 8.270 nan 0.000 0.439 102 S N 2.219 117.920 115.700 0.002 0.000 2.537 102 S HA 0.586 5.057 4.470 0.000 0.000 0.301 102 S C -1.313 173.286 174.600 -0.002 0.000 1.092 102 S CA -0.681 57.519 58.200 0.000 0.000 1.048 102 S CB 1.178 64.378 63.200 -0.001 0.000 1.053 102 S HN 0.531 nan 8.310 nan 0.000 0.501 103 L N 2.821 124.041 121.223 -0.006 0.000 2.362 103 L HA 0.685 5.026 4.340 0.000 0.000 0.275 103 L C -0.752 176.107 176.870 -0.020 0.000 0.998 103 L CA 0.156 54.990 54.840 -0.009 0.000 0.820 103 L CB 1.770 43.825 42.059 -0.007 0.000 1.270 103 L HN 0.564 nan 8.230 nan 0.000 0.415 104 T N 4.644 119.187 114.554 -0.018 0.000 2.779 104 T HA 0.614 4.964 4.350 0.000 0.000 0.280 104 T C -1.053 173.634 174.700 -0.023 0.000 0.987 104 T CA -0.365 61.720 62.100 -0.024 0.000 0.966 104 T CB 1.502 70.360 68.868 -0.017 0.000 0.933 104 T HN 0.530 nan 8.240 nan 0.000 0.442 105 V N 3.905 123.799 119.914 -0.034 0.000 2.588 105 V HA 0.537 4.658 4.120 0.000 0.000 0.304 105 V C -0.730 175.358 176.094 -0.010 0.000 1.042 105 V CA -0.742 61.546 62.300 -0.020 0.000 0.877 105 V CB 1.927 33.736 31.823 -0.023 0.000 0.996 105 V HN 0.917 nan 8.190 nan 0.000 0.425 106 Q N 4.168 123.969 119.800 0.002 0.000 2.230 106 Q HA 0.789 5.130 4.340 0.000 0.000 0.253 106 Q C -0.620 175.396 176.000 0.027 0.000 0.919 106 Q CA -0.313 55.493 55.803 0.005 0.000 0.908 106 Q CB 1.763 30.496 28.738 -0.008 0.000 1.245 106 Q HN 1.034 nan 8.270 nan 0.000 0.437 107 A N 3.334 126.170 122.820 0.027 0.000 2.401 107 A HA 0.459 4.780 4.320 0.000 0.000 0.310 107 A C -1.296 176.262 177.584 -0.043 0.000 1.075 107 A CA -0.667 51.394 52.037 0.040 0.000 0.746 107 A CB 1.845 20.940 19.000 0.159 0.000 1.277 107 A HN 0.708 nan 8.150 nan 0.000 0.425 108 E N 1.956 122.136 120.200 -0.033 0.000 2.134 108 E HA 0.409 4.759 4.350 0.000 0.000 0.278 108 E C -0.102 176.458 176.600 -0.067 0.000 0.959 108 E CA -0.285 56.073 56.400 -0.070 0.000 0.783 108 E CB 1.617 31.279 29.700 -0.063 0.000 1.095 108 E HN 0.342 nan 8.360 nan 0.000 0.399 109 V N 3.349 123.187 119.914 -0.125 0.000 2.992 109 V HA -0.132 3.989 4.120 0.000 0.000 0.250 109 V C 2.180 178.307 176.094 0.054 0.000 1.090 109 V CA 1.481 63.730 62.300 -0.086 0.000 1.101 109 V CB -0.179 31.443 31.823 -0.335 0.000 0.743 109 V HN 0.696 nan 8.190 nan 0.000 0.468 110 S N 1.241 116.905 115.700 -0.059 0.000 2.474 110 S HA -0.042 4.428 4.470 0.000 0.000 0.235 110 S C 1.860 176.418 174.600 -0.070 0.000 0.997 110 S CA 1.231 59.384 58.200 -0.079 0.000 0.949 110 S CB -0.370 62.741 63.200 -0.149 0.000 0.766 110 S HN 0.531 nan 8.310 nan 0.000 0.517 111 G N 0.375 109.137 108.800 -0.063 0.000 2.880 111 G HA2 0.349 4.309 3.960 0.000 0.000 0.209 111 G HA3 0.349 4.309 3.960 0.000 0.000 0.209 111 G C 1.076 175.911 174.900 -0.107 0.000 1.157 111 G CA 0.145 45.194 45.100 -0.084 0.000 0.779 111 G HN 0.535 nan 8.290 nan 0.000 0.539 112 L N -1.485 119.670 121.223 -0.114 0.000 3.039 112 L HA 0.421 4.762 4.340 0.000 0.000 0.269 112 L C -0.660 175.712 176.870 -0.829 0.000 1.169 112 L CA -0.161 54.440 54.840 -0.399 0.000 0.986 112 L CB 0.814 42.727 42.059 -0.244 0.000 1.377 112 L HN 0.059 nan 8.230 nan 0.000 0.575 113 Y N -1.139 119.166 120.300 0.007 0.000 2.492 113 Y HA 0.282 4.832 4.550 0.000 0.000 0.346 113 Y C -0.374 175.537 175.900 0.017 0.000 0.997 113 Y CA -1.634 56.504 58.100 0.062 0.000 1.025 113 Y CB 1.266 39.786 38.460 0.100 0.000 1.263 113 Y HN -0.191 nan 8.280 nan 0.000 0.454 114 D N 3.451 123.949 120.400 0.163 0.000 2.367 114 D HA 0.134 4.774 4.640 0.000 0.000 0.255 114 D C -0.238 176.151 176.300 0.147 0.000 1.300 114 D CA 0.437 54.504 54.000 0.112 0.000 0.959 114 D CB 0.291 41.158 40.800 0.113 0.000 1.064 114 D HN 0.547 nan 8.370 nan 0.000 0.509 115 M N 2.287 121.909 119.600 0.037 0.000 2.869 115 M HA 0.046 4.527 4.480 0.000 0.000 0.338 115 M C 1.458 177.710 176.300 -0.080 0.000 1.227 115 M CA -0.328 54.921 55.300 -0.085 0.000 0.946 115 M CB 0.603 32.978 32.600 -0.376 0.000 1.299 115 M HN 0.297 nan 8.290 nan 0.000 0.518 116 S N -0.136 115.577 115.700 0.021 0.000 2.436 116 S HA 0.176 4.647 4.470 0.000 0.000 0.228 116 S C 1.045 175.670 174.600 0.042 0.000 1.014 116 S CA 0.114 58.321 58.200 0.012 0.000 0.950 116 S CB -0.000 63.226 63.200 0.043 0.000 0.784 116 S HN 0.458 nan 8.310 nan 0.000 0.504 117 A N 1.630 124.510 122.820 0.099 0.000 2.331 117 A HA 0.484 4.804 4.320 0.000 0.000 0.283 117 A C 0.101 177.726 177.584 0.068 0.000 1.142 117 A CA -0.585 51.495 52.037 0.071 0.000 0.812 117 A CB 0.242 19.269 19.000 0.045 0.000 1.074 117 A HN 0.549 nan 8.150 nan 0.000 0.497 118 Q N 0.791 120.582 119.800 -0.016 0.000 2.315 118 Q HA 0.406 4.746 4.340 0.000 0.000 0.289 118 Q C 0.447 176.250 176.000 -0.328 0.000 1.044 118 Q CA 1.328 57.046 55.803 -0.141 0.000 0.920 118 Q CB 0.350 29.071 28.738 -0.029 0.000 1.214 118 Q HN 1.315 nan 8.270 nan 0.000 0.392 119 G N 2.003 110.320 108.800 -0.806 0.000 2.343 119 G HA2 0.056 4.016 3.960 0.000 0.000 0.289 119 G HA3 0.056 4.016 3.960 0.000 0.000 0.289 119 G C -2.040 172.324 174.900 -0.892 0.000 1.295 119 G CA -0.841 43.632 45.100 -1.046 0.000 0.869 119 G HN 0.597 nan 8.290 nan 0.000 0.522 120 Q N -0.353 119.176 119.800 -0.451 0.000 2.278 120 Q HA 0.718 5.059 4.340 0.000 0.000 0.257 120 Q C -1.560 174.376 176.000 -0.106 0.000 0.928 120 Q CA -0.339 55.433 55.803 -0.052 0.000 0.932 120 Q CB 0.761 29.577 28.738 0.130 0.000 1.221 120 Q HN 0.480 nan 8.270 nan 0.000 0.434 121 Y N 0.983 121.234 120.300 -0.082 0.000 2.524 121 Y HA 0.603 5.153 4.550 0.000 0.000 0.344 121 Y C -0.053 175.829 175.900 -0.030 0.000 1.012 121 Y CA -0.671 57.387 58.100 -0.069 0.000 1.068 121 Y CB 2.378 40.782 38.460 -0.094 0.000 1.249 121 Y HN 0.740 nan 8.280 nan 0.000 0.468 122 S N 2.203 117.978 115.700 0.124 0.000 2.536 122 S HA 0.854 5.324 4.470 0.000 0.000 0.298 122 S C -1.221 173.424 174.600 0.075 0.000 1.083 122 S CA -0.701 57.547 58.200 0.082 0.000 0.995 122 S CB 1.523 64.752 63.200 0.047 0.000 1.058 122 S HN 0.537 nan 8.310 nan 0.000 0.488 123 I N 1.741 122.343 120.570 0.053 0.000 2.534 123 I HA 0.517 4.687 4.170 0.000 0.000 0.288 123 I C -0.288 175.892 176.117 0.105 0.000 1.077 123 I CA -0.637 60.685 61.300 0.036 0.000 1.051 123 I CB 2.085 40.054 38.000 -0.053 0.000 1.234 123 I HN 0.582 nan 8.210 nan 0.000 0.425 124 R N 4.094 124.687 120.500 0.155 0.000 2.750 124 R HA 0.461 4.801 4.340 0.000 0.000 0.281 124 R C -1.476 175.000 176.300 0.293 0.000 0.972 124 R CA -1.053 55.163 56.100 0.192 0.000 0.912 124 R CB 2.818 33.173 30.300 0.093 0.000 1.187 124 R HN 0.465 nan 8.270 nan 0.000 0.464 125 Y N 1.730 122.088 120.300 0.097 0.000 2.308 125 Y HA 0.175 4.725 4.550 0.000 0.000 0.329 125 Y C -0.457 175.341 175.900 -0.169 0.000 1.111 125 Y CA -0.410 57.570 58.100 -0.199 0.000 1.179 125 Y CB 1.224 39.570 38.460 -0.190 0.000 1.201 125 Y HN 0.433 nan 8.280 nan 0.000 0.483 126 Q N 5.023 124.261 119.800 -0.936 0.000 2.267 126 Q HA 0.305 4.645 4.340 0.000 0.000 0.255 126 Q C -1.086 174.192 176.000 -1.204 0.000 0.923 126 Q CA -0.919 54.412 55.803 -0.786 0.000 0.925 126 Q CB 1.150 29.613 28.738 -0.459 0.000 1.195 126 Q HN 0.574 nan 8.270 nan 0.000 0.417 127 L N 5.189 126.069 121.223 -0.572 0.000 2.540 127 L HA 0.081 4.421 4.340 0.000 0.000 0.276 127 L C -1.816 174.931 176.870 -0.204 0.000 1.212 127 L CA -0.672 54.002 54.840 -0.276 0.000 0.893 127 L CB -0.392 41.621 42.059 -0.077 0.000 1.138 127 L HN 0.521 nan 8.230 nan 0.000 0.491 128 P HA 0.204 nan 4.420 nan 0.000 0.274 128 P C -0.893 176.415 177.300 0.014 0.000 1.237 128 P CA -0.667 62.433 63.100 -0.001 0.000 0.793 128 P CB 0.624 32.376 31.700 0.086 0.000 0.977 129 A N 2.455 125.287 122.820 0.020 0.000 2.483 129 A HA 0.205 4.526 4.320 0.000 0.000 0.238 129 A C 0.676 178.345 177.584 0.141 0.000 1.070 129 A CA 0.130 52.206 52.037 0.065 0.000 0.770 129 A CB -0.120 18.924 19.000 0.073 0.000 1.008 129 A HN 0.529 nan 8.150 nan 0.000 0.497 143 E N 1.842 122.015 120.200 -0.046 0.000 2.367 143 E HA 0.584 4.935 4.350 0.000 0.000 0.273 143 E C -0.435 176.185 176.600 0.033 0.000 0.903 143 E CA -0.631 55.743 56.400 -0.044 0.000 0.764 143 E CB 1.958 31.639 29.700 -0.031 0.000 1.252 143 E HN 0.382 nan 8.360 nan 0.000 0.446 144 S N 1.540 117.302 115.700 0.104 0.000 2.598 144 S HA 0.016 4.486 4.470 0.000 0.000 0.256 144 S C 0.578 175.229 174.600 0.085 0.000 1.350 144 S CA -0.816 57.463 58.200 0.133 0.000 0.984 144 S CB 0.081 63.404 63.200 0.205 0.000 0.930 144 S HN 0.641 nan 8.310 nan 0.000 0.577 145 N N 0.742 119.487 118.700 0.074 0.000 2.344 145 N HA 0.154 4.894 4.740 0.000 0.000 0.236 145 N C -0.136 175.419 175.510 0.074 0.000 1.279 145 N CA 0.125 53.211 53.050 0.060 0.000 0.882 145 N CB -0.077 38.440 38.487 0.051 0.000 1.110 145 N HN 0.936 nan 8.380 nan 0.000 0.436 146 A N 0.574 123.429 122.820 0.060 0.000 2.354 146 A HA 0.515 4.835 4.320 0.000 0.000 0.269 146 A C 0.389 178.007 177.584 0.057 0.000 1.109 146 A CA -0.813 51.261 52.037 0.062 0.000 0.800 146 A CB -0.167 18.862 19.000 0.049 0.000 1.045 146 A HN 0.762 nan 8.150 nan 0.000 0.489 147 I N -0.412 120.193 120.570 0.057 0.000 2.750 147 I HA 0.880 5.050 4.170 0.000 0.000 0.308 147 I C 0.088 176.235 176.117 0.051 0.000 1.016 147 I CA -0.422 60.906 61.300 0.046 0.000 1.098 147 I CB 2.366 40.386 38.000 0.034 0.000 1.279 147 I HN 0.594 nan 8.210 nan 0.000 0.454 148 T N 3.356 117.944 114.554 0.056 0.000 2.909 148 T HA 0.841 5.191 4.350 0.000 0.000 0.299 148 T C -0.767 173.987 174.700 0.090 0.000 1.073 148 T CA -0.770 61.377 62.100 0.077 0.000 0.999 148 T CB 1.523 70.438 68.868 0.077 0.000 1.098 148 T HN 1.269 nan 8.240 nan 0.000 0.477 149 L N -0.734 120.563 121.223 0.123 0.000 2.653 149 L HA 0.657 4.997 4.340 0.000 0.000 0.257 149 L C -1.430 175.568 176.870 0.214 0.000 0.969 149 L CA -1.201 53.722 54.840 0.139 0.000 0.869 149 L CB 1.794 43.894 42.059 0.068 0.000 1.439 149 L HN 0.931 nan 8.230 nan 0.000 0.414 150 W N 3.309 124.647 121.300 0.063 0.000 2.316 150 W HA 0.672 5.332 4.660 0.000 0.000 0.311 150 W C -1.664 174.888 176.519 0.055 0.000 1.217 150 W CA -0.389 57.008 57.345 0.086 0.000 1.199 150 W CB 1.738 31.230 29.460 0.053 0.000 1.202 150 W HN 0.394 nan 8.180 nan 0.000 0.528 151 V N 6.761 126.464 119.914 -0.351 0.000 2.448 151 V HA 0.023 4.144 4.120 0.000 0.000 0.295 151 V C 1.033 176.940 176.094 -0.311 0.000 1.025 151 V CA -0.346 61.781 62.300 -0.289 0.000 0.859 151 V CB 1.568 33.082 31.823 -0.514 0.000 0.988 151 V HN 0.751 nan 8.190 nan 0.000 0.431 152 E N 3.933 124.100 120.200 -0.055 0.000 2.106 152 E HA 0.110 4.460 4.350 0.000 0.000 0.192 152 E C 1.020 177.614 176.600 -0.010 0.000 0.984 152 E CA 1.054 57.492 56.400 0.063 0.000 0.806 152 E CB 0.085 29.846 29.700 0.101 0.000 0.750 152 E HN 1.095 nan 8.360 nan 0.000 0.458 153 G N -0.383 108.376 108.800 -0.068 0.000 2.782 153 G HA2 -0.247 3.714 3.960 0.000 0.000 0.228 153 G HA3 -0.247 3.714 3.960 0.000 0.000 0.228 153 G C -0.619 174.266 174.900 -0.024 0.000 1.372 153 G CA -0.292 44.774 45.100 -0.056 0.000 0.862 153 G HN 0.252 nan 8.290 nan 0.000 0.547 154 V N 1.830 121.736 119.914 -0.013 0.000 2.294 154 V HA 0.342 4.462 4.120 0.000 0.000 0.272 154 V C -0.151 175.966 176.094 0.038 0.000 1.027 154 V CA -0.947 61.357 62.300 0.006 0.000 0.823 154 V CB 1.277 33.098 31.823 -0.004 0.000 1.030 154 V HN 0.576 nan 8.190 nan 0.000 0.457 155 N N 4.386 123.113 118.700 0.044 0.000 2.868 155 N HA 0.271 5.011 4.740 0.000 0.000 0.252 155 N C -0.686 174.858 175.510 0.057 0.000 1.130 155 N CA 0.058 53.139 53.050 0.052 0.000 1.026 155 N CB 0.470 38.991 38.487 0.056 0.000 1.335 155 N HN 0.626 nan 8.380 nan 0.000 0.516 156 D N -0.127 120.311 120.400 0.063 0.000 2.970 156 D HA 0.154 4.795 4.640 0.000 0.000 0.230 156 D C 0.673 177.014 176.300 0.067 0.000 1.276 156 D CA -0.235 53.807 54.000 0.070 0.000 0.910 156 D CB 1.311 42.167 40.800 0.093 0.000 1.590 156 D HN 0.352 nan 8.370 nan 0.000 0.551 157 E N 2.718 122.951 120.200 0.055 0.000 2.268 157 E HA -0.164 4.186 4.350 0.000 0.000 0.195 157 E C 1.709 178.336 176.600 0.045 0.000 0.995 157 E CA 1.110 57.536 56.400 0.044 0.000 0.836 157 E CB -0.375 29.345 29.700 0.034 0.000 0.763 157 E HN 0.499 nan 8.360 nan 0.000 0.491 158 R N -0.427 120.106 120.500 0.055 0.000 2.152 158 R HA -0.021 4.319 4.340 0.000 0.000 0.232 158 R C 2.243 178.577 176.300 0.057 0.000 1.117 158 R CA 1.287 57.416 56.100 0.047 0.000 0.981 158 R CB -0.064 30.271 30.300 0.058 0.000 0.870 158 R HN 0.401 nan 8.270 nan 0.000 0.451 159 V N 0.312 120.285 119.914 0.099 0.000 3.354 159 V HA -0.013 4.108 4.120 0.000 0.000 0.258 159 V C 1.395 177.541 176.094 0.087 0.000 1.159 159 V CA 1.233 63.611 62.300 0.130 0.000 1.125 159 V CB -0.240 31.711 31.823 0.214 0.000 0.774 159 V HN 0.382 nan 8.190 nan 0.000 0.464 173 G N 0.209 108.965 108.800 -0.073 0.000 2.406 173 G HA2 0.592 4.552 3.960 0.000 0.000 0.251 173 G HA3 0.592 4.552 3.960 0.000 0.000 0.251 173 G C 0.155 175.007 174.900 -0.080 0.000 1.271 173 G CA 0.904 45.947 45.100 -0.095 0.000 0.859 173 G HN 1.958 nan 8.290 nan 0.000 0.540 174 S N -0.521 115.113 115.700 -0.109 0.000 2.638 174 S HA 0.743 5.213 4.470 0.000 0.000 0.274 174 S C -1.237 173.281 174.600 -0.137 0.000 1.157 174 S CA -0.839 57.307 58.200 -0.090 0.000 0.826 174 S CB 2.280 65.431 63.200 -0.082 0.000 1.139 174 S HN 0.780 nan 8.310 nan 0.000 0.474 175 V N 1.455 121.292 119.914 -0.127 0.000 2.569 175 V HA 0.717 4.837 4.120 0.000 0.000 0.301 175 V C -0.487 175.388 176.094 -0.365 0.000 1.044 175 V CA -0.362 61.786 62.300 -0.254 0.000 0.874 175 V CB 1.562 33.328 31.823 -0.095 0.000 1.002 175 V HN 1.033 nan 8.190 nan 0.000 0.424 176 S N 3.502 118.870 115.700 -0.553 0.000 2.715 176 S HA 0.923 5.393 4.470 0.000 0.000 0.307 176 S C -1.187 172.953 174.600 -0.767 0.000 1.119 176 S CA -0.508 57.431 58.200 -0.435 0.000 0.937 176 S CB 1.914 64.977 63.200 -0.229 0.000 1.150 176 S HN 0.448 nan 8.310 nan 0.000 0.521 177 F N 0.680 120.619 119.950 -0.018 0.000 2.626 177 F HA 0.721 5.249 4.527 0.000 0.000 0.311 177 F C 0.371 176.141 175.800 -0.050 0.000 1.088 177 F CA -0.462 57.538 58.000 0.001 0.000 0.949 177 F CB 2.180 41.203 39.000 0.038 0.000 1.322 177 F HN 0.726 nan 8.300 nan 0.000 0.461 178 S N -0.944 114.836 115.700 0.134 0.000 2.672 178 S HA 0.683 5.154 4.470 0.000 0.000 0.271 178 S C 0.022 174.659 174.600 0.062 0.000 1.171 178 S CA -0.495 57.730 58.200 0.043 0.000 0.817 178 S CB 1.159 64.347 63.200 -0.021 0.000 1.150 178 S HN 1.912 nan 8.310 nan 0.000 0.478 179 G N 0.740 109.564 108.800 0.039 0.000 2.221 179 G HA2 -0.271 3.690 3.960 0.000 0.000 0.265 179 G HA3 -0.271 3.690 3.960 0.000 0.000 0.265 179 G C 0.304 175.237 174.900 0.055 0.000 1.041 179 G CA 0.305 45.447 45.100 0.071 0.000 0.807 179 G HN 1.285 nan 8.290 nan 0.000 0.502 180 R N -3.235 117.271 120.500 0.011 0.000 3.532 180 R HA -0.195 4.146 4.340 0.000 0.000 0.284 180 R C 0.703 176.986 176.300 -0.028 0.000 1.140 180 R CA 0.615 56.703 56.100 -0.021 0.000 0.768 180 R CB -2.783 27.509 30.300 -0.012 0.000 1.252 180 R HN 0.669 nan 8.270 nan 0.000 0.454 181 c N 1.832 120.431 118.600 -0.001 0.000 2.638 181 c HA 0.147 4.718 4.570 0.000 0.000 0.410 181 c C 1.872 175.866 174.090 -0.161 0.000 1.404 181 c CA 0.025 56.322 56.329 -0.052 0.000 1.651 181 c CB -0.319 42.193 42.510 0.004 0.000 2.495 181 c HN 0.461 nan 8.230 nan 0.000 0.606 182 T N 1.384 115.832 114.554 -0.177 0.000 2.828 182 T HA 0.112 4.462 4.350 0.000 0.000 0.290 182 T C 1.203 175.770 174.700 -0.222 0.000 1.019 182 T CA -0.359 61.630 62.100 -0.184 0.000 1.031 182 T CB 0.560 69.322 68.868 -0.176 0.000 1.001 182 T HN 0.606 nan 8.240 nan 0.000 0.531 183 N N 0.931 119.512 118.700 -0.198 0.000 2.091 183 N HA -0.128 4.612 4.740 0.000 0.000 0.193 183 N C 2.010 177.427 175.510 -0.155 0.000 1.021 183 N CA 2.005 54.942 53.050 -0.189 0.000 0.862 183 N CB -1.195 37.195 38.487 -0.161 0.000 1.018 183 N HN 0.790 nan 8.380 nan 0.000 0.429 184 T N 1.105 115.576 114.554 -0.138 0.000 2.708 184 T HA -0.141 4.209 4.350 0.000 0.000 0.266 184 T C 1.894 176.540 174.700 -0.090 0.000 1.037 184 T CA 1.213 63.250 62.100 -0.105 0.000 1.146 184 T CB -0.280 68.515 68.868 -0.121 0.000 0.865 184 T HN 0.376 nan 8.240 nan 0.000 0.435 185 Q N 0.807 120.515 119.800 -0.154 0.000 2.050 185 Q HA -0.097 4.244 4.340 0.000 0.000 0.202 185 Q C 2.458 178.483 176.000 0.042 0.000 0.980 185 Q CA 1.329 57.094 55.803 -0.063 0.000 0.840 185 Q CB -0.172 28.460 28.738 -0.177 0.000 0.898 185 Q HN 0.497 nan 8.270 nan 0.000 0.424 186 K N 0.121 120.390 120.400 -0.217 0.000 2.032 186 K HA -0.148 4.172 4.320 0.000 0.000 0.209 186 K C 2.388 178.956 176.600 -0.054 0.000 1.048 186 K CA 1.442 57.482 56.287 -0.411 0.000 0.927 186 K CB -0.312 31.695 32.500 -0.821 0.000 0.712 186 K HN 0.031 nan 8.250 nan 0.000 0.441 187 S N 1.189 116.863 115.700 -0.044 0.000 2.368 187 S HA -0.172 4.299 4.470 0.000 0.000 0.225 187 S C 1.495 176.138 174.600 0.073 0.000 1.030 187 S CA 1.593 59.807 58.200 0.022 0.000 0.999 187 S CB -0.280 62.918 63.200 -0.003 0.000 0.844 187 S HN 0.168 nan 8.310 nan 0.000 0.459 188 D N 1.214 121.680 120.400 0.110 0.000 2.123 188 D HA -0.062 4.578 4.640 0.000 0.000 0.196 188 D C 1.922 178.322 176.300 0.166 0.000 0.992 188 D CA 1.022 55.128 54.000 0.176 0.000 0.833 188 D CB -0.420 40.597 40.800 0.362 0.000 0.954 188 D HN 0.390 nan 8.370 nan 0.000 0.455 189 L N -0.048 121.281 121.223 0.178 0.000 2.056 189 L HA -0.120 4.220 4.340 0.000 0.000 0.207 189 L C 2.501 179.365 176.870 -0.010 0.000 1.078 189 L CA 0.628 55.469 54.840 0.002 0.000 0.749 189 L CB -0.305 41.709 42.059 -0.075 0.000 0.901 189 L HN 0.036 nan 8.230 nan 0.000 0.433 190 L N -1.057 120.239 121.223 0.121 0.000 2.083 190 L HA -0.208 4.132 4.340 0.000 0.000 0.209 190 L C 2.612 179.533 176.870 0.085 0.000 1.083 190 L CA 1.384 56.305 54.840 0.134 0.000 0.752 190 L CB -0.893 41.263 42.059 0.161 0.000 0.899 190 L HN 0.241 nan 8.230 nan 0.000 0.433 191 T N -0.126 114.471 114.554 0.071 0.000 2.652 191 T HA -0.227 4.123 4.350 0.000 0.000 0.267 191 T C 2.019 176.743 174.700 0.040 0.000 1.039 191 T CA 1.533 63.664 62.100 0.052 0.000 1.153 191 T CB -0.270 68.625 68.868 0.046 0.000 0.863 191 T HN 0.467 nan 8.240 nan 0.000 0.428 192 A N 1.027 123.866 122.820 0.033 0.000 1.908 192 A HA -0.051 4.269 4.320 0.000 0.000 0.218 192 A C 2.241 179.853 177.584 0.046 0.000 1.181 192 A CA 1.423 53.477 52.037 0.027 0.000 0.627 192 A CB -0.833 18.205 19.000 0.064 0.000 0.818 192 A HN 0.421 nan 8.150 nan 0.000 0.445 193 L N -0.018 121.233 121.223 0.047 0.000 2.046 193 L HA -0.160 4.181 4.340 0.000 0.000 0.208 193 L C 1.615 178.537 176.870 0.087 0.000 1.077 193 L CA 2.429 57.328 54.840 0.098 0.000 0.747 193 L CB -0.572 41.579 42.059 0.153 0.000 0.896 193 L HN 0.326 nan 8.230 nan 0.000 0.432 194 D N -0.280 120.163 120.400 0.071 0.000 2.144 194 D HA -0.124 4.516 4.640 0.000 0.000 0.200 194 D C 2.200 178.531 176.300 0.050 0.000 0.978 194 D CA 1.402 55.438 54.000 0.060 0.000 0.833 194 D CB -0.144 40.688 40.800 0.052 0.000 0.961 194 D HN 0.491 nan 8.370 nan 0.000 0.470 195 A N 1.068 123.914 122.820 0.043 0.000 1.902 195 A HA -0.032 4.288 4.320 0.000 0.000 0.217 195 A C 2.321 179.930 177.584 0.042 0.000 1.181 195 A CA 2.078 54.135 52.037 0.032 0.000 0.623 195 A CB -0.674 18.336 19.000 0.017 0.000 0.818 195 A HN 0.227 nan 8.150 nan 0.000 0.443 196 A N -0.707 122.148 122.820 0.059 0.000 1.902 196 A HA -0.128 4.192 4.320 0.000 0.000 0.217 196 A C 2.479 180.113 177.584 0.083 0.000 1.181 196 A CA 2.216 54.299 52.037 0.077 0.000 0.623 196 A CB -1.011 18.051 19.000 0.105 0.000 0.818 196 A HN 0.581 nan 8.150 nan 0.000 0.443 197 S N -0.562 115.185 115.700 0.078 0.000 2.359 197 S HA -0.072 4.399 4.470 0.000 0.000 0.224 197 S C 2.079 176.717 174.600 0.064 0.000 1.035 197 S CA 1.915 60.159 58.200 0.074 0.000 1.018 197 S CB -0.836 62.403 63.200 0.064 0.000 0.876 197 S HN 0.730 nan 8.310 nan 0.000 0.448 198 G N 2.427 111.256 108.800 0.049 0.000 2.514 198 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 198 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 198 G C 1.471 176.388 174.900 0.028 0.000 1.198 198 G CA 1.253 46.374 45.100 0.035 0.000 0.780 198 G HN 0.760 nan 8.290 nan 0.000 0.565 199 I N -1.180 119.406 120.570 0.026 0.000 2.394 199 I HA -0.010 4.160 4.170 0.000 0.000 0.251 199 I C 2.634 178.768 176.117 0.029 0.000 1.136 199 I CA 1.716 63.019 61.300 0.005 0.000 1.425 199 I CB -0.496 37.497 38.000 -0.011 0.000 1.079 199 I HN 0.223 nan 8.210 nan 0.000 0.425 200 S N 2.518 118.276 115.700 0.096 0.000 2.351 200 S HA -0.234 4.236 4.470 0.000 0.000 0.220 200 S C 1.920 176.591 174.600 0.119 0.000 1.035 200 S CA 2.238 60.541 58.200 0.173 0.000 1.031 200 S CB -0.578 62.732 63.200 0.182 0.000 0.928 200 S HN 0.568 nan 8.310 nan 0.000 0.433 201 N N 2.382 121.136 118.700 0.089 0.000 2.094 201 N HA -0.117 4.623 4.740 0.000 0.000 0.191 201 N C 1.730 177.274 175.510 0.057 0.000 1.023 201 N CA 1.346 54.441 53.050 0.076 0.000 0.857 201 N CB -1.083 37.441 38.487 0.061 0.000 1.013 201 N HN 0.639 nan 8.380 nan 0.000 0.426 202 N N 1.149 119.864 118.700 0.026 0.000 2.142 202 N HA -0.076 4.664 4.740 0.000 0.000 0.186 202 N C 1.538 177.038 175.510 -0.017 0.000 1.023 202 N CA 1.307 54.361 53.050 0.006 0.000 0.852 202 N CB -0.137 38.334 38.487 -0.027 0.000 0.998 202 N HN 0.172 nan 8.380 nan 0.000 0.424 203 A N 0.564 123.316 122.820 -0.113 0.000 1.892 203 A HA -0.142 4.178 4.320 0.000 0.000 0.218 203 A C 2.546 180.129 177.584 -0.002 0.000 1.188 203 A CA 2.204 54.119 52.037 -0.202 0.000 0.631 203 A CB -1.024 17.603 19.000 -0.622 0.000 0.822 203 A HN 0.448 nan 8.150 nan 0.000 0.447 204 S N -0.111 115.616 115.700 0.045 0.000 2.368 204 S HA -0.113 4.358 4.470 0.000 0.000 0.225 204 S C 2.303 176.997 174.600 0.157 0.000 1.030 204 S CA 1.435 59.714 58.200 0.132 0.000 0.999 204 S CB -0.303 62.988 63.200 0.151 0.000 0.844 204 S HN 0.658 nan 8.310 nan 0.000 0.459 205 S N 0.303 116.086 115.700 0.139 0.000 2.368 205 S HA -0.094 4.377 4.470 0.000 0.000 0.224 205 S C 1.588 176.303 174.600 0.191 0.000 1.029 205 S CA 1.088 59.371 58.200 0.139 0.000 0.988 205 S CB -0.488 62.775 63.200 0.105 0.000 0.838 205 S HN 0.656 nan 8.310 nan 0.000 0.462 206 Y N 2.142 122.499 120.300 0.094 0.000 2.128 206 Y HA -0.137 4.413 4.550 0.000 0.000 0.284 206 Y C 1.851 177.912 175.900 0.269 0.000 1.154 206 Y CA 1.431 59.625 58.100 0.157 0.000 1.149 206 Y CB -0.284 38.247 38.460 0.119 0.000 0.976 206 Y HN 0.133 nan 8.280 nan 0.000 0.505 207 L N -0.360 121.150 121.223 0.478 0.000 2.291 207 L HA -0.124 4.217 4.340 0.000 0.000 0.214 207 L C 2.597 179.767 176.870 0.500 0.000 1.120 207 L CA 0.783 55.869 54.840 0.411 0.000 0.799 207 L CB -0.619 41.497 42.059 0.096 0.000 0.925 207 L HN 0.332 nan 8.230 nan 0.000 0.446 208 A N -0.811 122.185 122.820 0.293 0.000 2.067 208 A HA -0.010 4.311 4.320 0.000 0.000 0.217 208 A C 1.280 178.946 177.584 0.136 0.000 1.156 208 A CA 0.428 52.586 52.037 0.201 0.000 0.683 208 A CB -0.117 18.964 19.000 0.136 0.000 0.808 208 A HN 0.120 nan 8.150 nan 0.000 0.455 209 V N 1.745 121.725 119.914 0.110 0.000 2.284 209 V HA 0.189 4.310 4.120 0.000 0.000 0.260 209 V C -0.301 175.778 176.094 -0.025 0.000 1.084 209 V CA -0.899 61.406 62.300 0.010 0.000 0.894 209 V CB -0.053 31.748 31.823 -0.037 0.000 1.119 209 V HN 0.470 nan 8.190 nan 0.000 0.484 215 Q N 1.071 121.054 119.800 0.305 0.000 2.061 215 Q HA -0.069 4.271 4.340 0.000 0.000 0.204 215 Q C 2.393 178.494 176.000 0.169 0.000 0.984 215 Q CA 2.192 58.109 55.803 0.190 0.000 0.846 215 Q CB -0.136 28.669 28.738 0.111 0.000 0.902 215 Q HN 0.643 nan 8.270 nan 0.000 0.421 216 R N -1.347 119.281 120.500 0.213 0.000 2.091 216 R HA -0.214 4.126 4.340 0.000 0.000 0.238 216 R C 2.208 178.704 176.300 0.327 0.000 1.136 216 R CA 1.656 57.823 56.100 0.111 0.000 0.959 216 R CB -0.525 29.633 30.300 -0.237 0.000 0.856 216 R HN 0.455 nan 8.270 nan 0.000 0.437 217 Y N 0.865 121.384 120.300 0.366 0.000 2.133 217 Y HA -0.181 4.370 4.550 0.000 0.000 0.287 217 Y C 2.580 178.638 175.900 0.263 0.000 1.134 217 Y CA 1.960 60.288 58.100 0.379 0.000 1.133 217 Y CB -0.241 38.433 38.460 0.357 0.000 0.987 217 Y HN -0.020 nan 8.280 nan 0.000 0.502 218 R N -0.154 120.573 120.500 0.378 0.000 2.096 218 R HA -0.206 4.134 4.340 0.000 0.000 0.240 218 R C 2.353 178.583 176.300 -0.116 0.000 1.139 218 R CA 2.111 58.313 56.100 0.171 0.000 0.952 218 R CB -0.566 29.839 30.300 0.175 0.000 0.854 218 R HN 0.346 nan 8.270 nan 0.000 0.436 219 S N -0.795 114.740 115.700 -0.275 0.000 2.387 219 S HA -0.172 4.299 4.470 0.000 0.000 0.230 219 S C 1.163 175.206 174.600 -0.928 0.000 1.035 219 S CA 1.690 59.457 58.200 -0.722 0.000 1.014 219 S CB -0.203 62.359 63.200 -1.063 0.000 0.836 219 S HN 0.549 nan 8.310 nan 0.000 0.466 220 W N -1.634 119.490 121.300 -0.295 0.000 2.901 220 W HA 0.419 5.079 4.660 0.000 0.000 0.281 220 W C 0.705 176.647 176.519 -0.961 0.000 1.167 220 W CA -0.545 56.447 57.345 -0.587 0.000 1.506 220 W CB 0.279 29.350 29.460 -0.649 0.000 0.985 220 W HN 0.126 nan 8.180 nan 0.000 0.590 221 F N 0.214 119.966 119.950 -0.331 0.000 2.746 221 F HA 0.497 5.025 4.527 0.001 0.000 0.320 221 F C 1.413 177.009 175.800 -0.340 0.000 1.097 221 F CA 0.235 57.918 58.000 -0.529 0.000 1.195 221 F CB -0.058 38.244 39.000 -1.164 0.000 1.056 221 F HN -0.088 nan 8.300 nan 0.000 0.562 222 G N 1.089 109.839 108.800 -0.083 0.000 2.632 222 G HA2 0.066 4.026 3.960 0.000 0.000 0.224 222 G HA3 0.066 4.026 3.960 0.000 0.000 0.224 222 G C 0.077 175.111 174.900 0.224 0.000 1.341 222 G CA -0.721 44.410 45.100 0.052 0.000 0.880 222 G HN 0.638 nan 8.290 nan 0.000 0.566 223 A N -0.679 122.263 122.820 0.204 0.000 2.555 223 A HA 0.451 4.771 4.320 0.000 0.000 0.233 223 A C 0.241 178.057 177.584 0.387 0.000 1.060 223 A CA 0.916 53.108 52.037 0.258 0.000 0.759 223 A CB 0.058 19.156 19.000 0.163 0.000 0.995 223 A HN 2.013 nan 8.150 nan 0.000 0.506 224 Y N 2.624 123.093 120.300 0.282 0.000 2.526 224 Y HA 0.382 4.932 4.550 0.000 0.000 0.330 224 Y C 0.651 176.650 175.900 0.164 0.000 1.156 224 Y CA 0.825 59.078 58.100 0.256 0.000 1.419 224 Y CB 0.461 38.986 38.460 0.108 0.000 1.250 224 Y HN 0.872 nan 8.280 nan 0.000 0.540 225 S N 2.621 117.917 115.700 -0.674 0.000 2.546 225 S HA 0.327 4.798 4.470 0.000 0.000 0.274 225 S C 0.508 174.507 174.600 -1.001 0.000 1.121 225 S CA -0.243 57.483 58.200 -0.790 0.000 0.887 225 S CB 1.097 64.147 63.200 -0.250 0.000 1.094 225 S HN 0.914 nan 8.310 nan 0.000 0.474 226 S N 2.682 117.917 115.700 -0.776 0.000 2.383 226 S HA -0.100 4.370 4.470 0.000 0.000 0.229 226 S C 2.077 176.590 174.600 -0.144 0.000 1.030 226 S CA 1.128 59.113 58.200 -0.358 0.000 1.002 226 S CB -1.193 61.941 63.200 -0.110 0.000 0.829 226 S HN 1.386 nan 8.310 nan 0.000 0.467 227 A N 2.255 125.003 122.820 -0.121 0.000 1.933 227 A HA -0.015 4.305 4.320 0.000 0.000 0.218 227 A C 2.438 180.011 177.584 -0.018 0.000 1.175 227 A CA 1.299 53.308 52.037 -0.046 0.000 0.628 227 A CB -0.538 18.438 19.000 -0.040 0.000 0.814 227 A HN 0.590 nan 8.150 nan 0.000 0.444 228 R N -1.960 118.524 120.500 -0.028 0.000 2.093 228 R HA -0.098 4.242 4.340 0.000 0.000 0.224 228 R C 2.144 178.501 176.300 0.094 0.000 1.101 228 R CA 1.016 57.134 56.100 0.031 0.000 0.979 228 R CB -0.353 29.997 30.300 0.084 0.000 0.877 228 R HN 0.822 nan 8.270 nan 0.000 0.441 229 W N 2.788 124.016 121.300 -0.120 0.000 2.333 229 W HA -0.215 4.446 4.660 0.000 0.000 0.316 229 W C 0.874 177.357 176.519 -0.061 0.000 1.215 229 W CA 1.685 58.956 57.345 -0.125 0.000 1.278 229 W CB -0.309 29.013 29.460 -0.231 0.000 1.154 229 W HN 0.083 nan 8.180 nan 0.000 0.486 230 D N -0.025 120.531 120.400 0.259 0.000 2.149 230 D HA -0.253 4.387 4.640 0.000 0.000 0.198 230 D C 1.915 178.258 176.300 0.072 0.000 0.990 230 D CA 1.953 56.056 54.000 0.171 0.000 0.839 230 D CB -0.687 40.177 40.800 0.106 0.000 0.948 230 D HN 0.251 nan 8.370 nan 0.000 0.460 231 Q N 0.783 120.596 119.800 0.021 0.000 2.050 231 Q HA -0.093 4.248 4.340 0.000 0.000 0.202 231 Q C 1.950 177.904 176.000 -0.076 0.000 0.980 231 Q CA 2.073 57.860 55.803 -0.028 0.000 0.840 231 Q CB -0.396 28.314 28.738 -0.045 0.000 0.898 231 Q HN 0.191 nan 8.270 nan 0.000 0.424 232 A N 0.337 123.045 122.820 -0.187 0.000 1.877 232 A HA -0.245 4.075 4.320 0.000 0.000 0.216 232 A C 2.058 179.633 177.584 -0.015 0.000 1.186 232 A CA 1.728 53.575 52.037 -0.317 0.000 0.620 232 A CB -0.863 17.678 19.000 -0.766 0.000 0.822 232 A HN 0.632 nan 8.150 nan 0.000 0.443 233 E N -0.876 119.316 120.200 -0.013 0.000 2.058 233 E HA -0.172 4.178 4.350 0.000 0.000 0.194 233 E C 2.000 178.680 176.600 0.133 0.000 0.997 233 E CA 1.739 58.204 56.400 0.109 0.000 0.801 233 E CB -0.169 29.621 29.700 0.151 0.000 0.746 233 E HN 0.557 nan 8.360 nan 0.000 0.450 234 T N 1.101 115.701 114.554 0.077 0.000 2.746 234 T HA -0.127 4.223 4.350 0.000 0.000 0.267 234 T C 1.534 176.255 174.700 0.034 0.000 1.039 234 T CA 1.258 63.392 62.100 0.056 0.000 1.142 234 T CB -0.300 68.586 68.868 0.029 0.000 0.866 234 T HN 0.185 nan 8.240 nan 0.000 0.444 235 N N 0.940 119.638 118.700 -0.003 0.000 2.069 235 N HA -0.031 4.709 4.740 0.000 0.000 0.191 235 N C 1.524 176.963 175.510 -0.118 0.000 1.031 235 N CA 1.179 54.169 53.050 -0.100 0.000 0.852 235 N CB -0.646 37.758 38.487 -0.139 0.000 1.018 235 N HN 0.366 nan 8.380 nan 0.000 0.423 236 F N 0.760 120.746 119.950 0.060 0.000 2.325 236 F HA -0.016 4.511 4.527 0.000 0.000 0.299 236 F C 2.660 178.502 175.800 0.071 0.000 1.090 236 F CA 0.652 58.705 58.000 0.087 0.000 1.392 236 F CB -0.465 38.602 39.000 0.113 0.000 1.053 236 F HN 0.002 nan 8.300 nan 0.000 0.521 237 S N 0.097 115.921 115.700 0.207 0.000 2.382 237 S HA -0.181 4.290 4.470 0.000 0.000 0.228 237 S C 2.081 176.735 174.600 0.090 0.000 1.027 237 S CA 1.341 59.624 58.200 0.138 0.000 0.991 237 S CB -0.170 63.096 63.200 0.110 0.000 0.823 237 S HN 0.351 nan 8.310 nan 0.000 0.469 238 K N 0.135 120.571 120.400 0.059 0.000 2.167 238 K HA 0.164 4.484 4.320 0.000 0.000 0.203 238 K C 2.004 178.628 176.600 0.041 0.000 1.052 238 K CA 0.987 57.298 56.287 0.039 0.000 0.956 238 K CB -0.193 32.319 32.500 0.020 0.000 0.735 238 K HN 0.430 nan 8.250 nan 0.000 0.451 239 I N 1.518 122.104 120.570 0.027 0.000 2.202 239 I HA -0.288 3.882 4.170 0.000 0.000 0.242 239 I C 2.570 178.734 176.117 0.079 0.000 1.091 239 I CA 1.226 62.549 61.300 0.038 0.000 1.368 239 I CB -0.150 37.845 38.000 -0.007 0.000 1.058 239 I HN 0.125 nan 8.210 nan 0.000 0.410 240 K N 1.122 121.590 120.400 0.113 0.000 2.057 240 K HA -0.292 4.028 4.320 0.000 0.000 0.207 240 K C 1.769 178.400 176.600 0.053 0.000 1.049 240 K CA 2.364 58.713 56.287 0.103 0.000 0.931 240 K CB -0.199 32.377 32.500 0.125 0.000 0.714 240 K HN 0.276 nan 8.250 nan 0.000 0.440 241 D N -0.412 120.012 120.400 0.040 0.000 2.178 241 D HA -0.108 4.533 4.640 0.000 0.000 0.202 241 D C 1.655 177.927 176.300 -0.047 0.000 0.974 241 D CA 1.193 55.196 54.000 0.004 0.000 0.841 241 D CB 0.052 40.858 40.800 0.010 0.000 0.953 241 D HN 0.361 nan 8.370 nan 0.000 0.478 242 A N 0.052 122.845 122.820 -0.044 0.000 1.897 242 A HA -0.029 4.291 4.320 0.000 0.000 0.215 242 A C 2.302 179.802 177.584 -0.139 0.000 1.181 242 A CA 0.809 52.753 52.037 -0.156 0.000 0.620 242 A CB -0.683 18.285 19.000 -0.053 0.000 0.821 242 A HN 0.356 nan 8.150 nan 0.000 0.443 243 I N 0.088 120.640 120.570 -0.030 0.000 2.163 243 I HA -0.260 3.910 4.170 0.000 0.000 0.243 243 I C 1.827 177.934 176.117 -0.018 0.000 1.085 243 I CA 1.680 62.985 61.300 0.007 0.000 1.347 243 I CB -0.351 37.685 38.000 0.061 0.000 1.044 243 I HN 0.252 nan 8.210 nan 0.000 0.408 244 D N 0.393 120.783 120.400 -0.017 0.000 2.149 244 D HA -0.095 4.545 4.640 0.000 0.000 0.201 244 D C 1.446 177.715 176.300 -0.051 0.000 0.972 244 D CA 1.164 55.154 54.000 -0.017 0.000 0.835 244 D CB -0.167 40.633 40.800 -0.000 0.000 0.966 244 D HN 0.343 nan 8.370 nan 0.000 0.476 245 N N -0.725 117.919 118.700 -0.093 0.000 2.118 245 N HA 0.034 4.774 4.740 0.000 0.000 0.226 245 N C -0.019 175.385 175.510 -0.177 0.000 1.305 245 N CA -0.035 52.951 53.050 -0.106 0.000 0.890 245 N CB 1.542 39.983 38.487 -0.076 0.000 1.118 245 N HN -0.013 nan 8.380 nan 0.000 0.511 246 K N 1.447 121.671 120.400 -0.292 0.000 2.185 246 K HA 0.461 4.781 4.320 0.000 0.000 0.240 246 K C -2.564 173.773 176.600 -0.438 0.000 0.983 246 K CA -1.884 54.116 56.287 -0.479 0.000 0.873 246 K CB 1.264 33.180 32.500 -0.973 0.000 1.118 246 K HN -0.143 nan 8.250 nan 0.000 0.441 247 P HA 0.221 nan 4.420 nan 0.000 0.273 247 P C -0.384 176.722 177.300 -0.323 0.000 1.428 247 P CA -0.103 62.831 63.100 -0.276 0.000 0.995 247 P CB 0.087 31.693 31.700 -0.157 0.000 1.286 248 L N 3.041 124.036 121.223 -0.380 0.000 2.399 248 L HA 0.527 4.868 4.340 0.000 0.000 0.266 248 L C 0.729 177.253 176.870 -0.578 0.000 1.114 248 L CA -0.058 54.491 54.840 -0.485 0.000 0.804 248 L CB 0.655 42.377 42.059 -0.563 0.000 1.146 248 L HN 0.216 nan 8.230 nan 0.000 0.451 249 T N 1.430 115.566 114.554 -0.697 0.000 2.928 249 T HA 0.568 4.918 4.350 0.000 0.000 0.296 249 T C -0.887 173.332 174.700 -0.801 0.000 1.000 249 T CA -0.400 61.317 62.100 -0.639 0.000 0.989 249 T CB 1.032 69.669 68.868 -0.385 0.000 1.005 249 T HN 0.098 nan 8.240 nan 0.000 0.442 250 F N 2.061 121.808 119.950 -0.340 0.000 2.469 250 F HA 0.561 5.089 4.527 0.000 0.000 0.332 250 F C 0.429 176.160 175.800 -0.116 0.000 1.103 250 F CA -1.113 56.762 58.000 -0.208 0.000 0.979 250 F CB 1.433 40.388 39.000 -0.076 0.000 1.137 250 F HN 0.417 nan 8.300 nan 0.000 0.463 251 D N 1.501 121.909 120.400 0.014 0.000 2.646 251 D HA 0.315 4.956 4.640 0.000 0.000 0.245 251 D C -0.695 175.680 176.300 0.125 0.000 1.099 251 D CA -0.327 53.666 54.000 -0.011 0.000 0.849 251 D CB 2.187 42.790 40.800 -0.327 0.000 1.448 251 D HN 0.627 nan 8.370 nan 0.000 0.489 252 c N 2.202 120.918 118.600 0.193 0.000 2.881 252 c HA 0.099 4.669 4.570 0.000 0.000 0.290 252 c C 2.109 176.325 174.090 0.210 0.000 1.362 252 c CA -0.049 56.438 56.329 0.264 0.000 1.757 252 c CB -1.455 41.199 42.510 0.239 0.000 2.265 252 c HN 0.629 nan 8.230 nan 0.000 0.600 253 S N -0.970 114.851 115.700 0.201 0.000 2.461 253 S HA -0.066 4.405 4.470 0.000 0.000 0.228 253 S C 0.834 175.548 174.600 0.191 0.000 1.005 253 S CA 0.093 58.398 58.200 0.175 0.000 0.942 253 S CB -0.498 62.813 63.200 0.185 0.000 0.776 253 S HN 0.657 nan 8.310 nan 0.000 0.514 254 c N 3.766 122.516 118.600 0.249 0.000 2.651 254 c HA 0.416 4.986 4.570 0.000 0.000 0.410 254 c C 1.073 175.254 174.090 0.152 0.000 1.372 254 c CA -0.446 56.025 56.329 0.236 0.000 1.707 254 c CB -0.427 42.294 42.510 0.351 0.000 2.501 254 c HN 0.336 nan 8.230 nan 0.000 0.598 255 K N 4.100 124.545 120.400 0.075 0.000 2.399 255 K HA 0.175 4.495 4.320 0.000 0.000 0.204 255 K C 0.790 177.344 176.600 -0.077 0.000 1.023 255 K CA 0.137 56.436 56.287 0.019 0.000 1.127 255 K CB -0.027 32.482 32.500 0.015 0.000 0.856 255 K HN 0.742 nan 8.250 nan 0.000 0.514 256 Q N 0.372 120.061 119.800 -0.185 0.000 2.382 256 Q HA 0.079 4.419 4.340 0.000 0.000 0.229 256 Q C 1.188 176.913 176.000 -0.457 0.000 1.006 256 Q CA 0.193 55.730 55.803 -0.443 0.000 0.916 256 Q CB 0.911 29.072 28.738 -0.963 0.000 1.235 256 Q HN 0.165 nan 8.270 nan 0.000 0.512 257 S N -0.715 114.717 115.700 -0.448 0.000 2.562 257 S HA -0.019 4.452 4.470 0.000 0.000 0.221 257 S C 0.710 175.192 174.600 -0.198 0.000 0.975 257 S CA 0.029 58.080 58.200 -0.249 0.000 0.918 257 S CB -0.363 62.755 63.200 -0.135 0.000 0.772 257 S HN 0.495 nan 8.310 nan 0.000 0.531 258 Y N -0.757 119.533 120.300 -0.016 0.000 2.314 258 Y HA 0.630 5.180 4.550 0.000 0.000 0.359 258 Y C 1.185 177.094 175.900 0.016 0.000 1.360 258 Y CA -1.619 56.495 58.100 0.023 0.000 1.697 258 Y CB -0.369 38.134 38.460 0.073 0.000 1.630 258 Y HN -0.090 nan 8.280 nan 0.000 0.583 259 F N 0.070 120.178 119.950 0.263 0.000 2.262 259 F HA 0.465 4.992 4.527 0.000 0.000 0.292 259 F C 1.024 176.919 175.800 0.159 0.000 1.081 259 F CA 1.083 59.175 58.000 0.154 0.000 1.355 259 F CB 0.126 39.162 39.000 0.060 0.000 1.069 259 F HN 0.684 nan 8.300 nan 0.000 0.506 260 A N -1.191 121.875 122.820 0.410 0.000 2.549 260 A HA 0.552 4.873 4.320 0.000 0.000 0.291 260 A C -2.105 175.657 177.584 0.297 0.000 1.034 260 A CA -0.635 51.544 52.037 0.238 0.000 0.655 260 A CB 0.357 19.402 19.000 0.074 0.000 1.299 260 A HN 0.264 nan 8.150 nan 0.000 0.427 261 Y N -1.669 118.713 120.300 0.136 0.000 2.609 261 Y HA 0.816 5.366 4.550 0.000 0.000 0.336 261 Y C -0.681 175.255 175.900 0.060 0.000 1.129 261 Y CA -0.917 57.188 58.100 0.007 0.000 1.040 261 Y CB 1.087 39.471 38.460 -0.127 0.000 1.310 261 Y HN 1.675 nan 8.280 nan 0.000 0.460 262 V N -1.222 118.726 119.914 0.057 0.000 3.130 262 V HA 0.621 4.742 4.120 0.000 0.000 0.310 262 V C -1.779 174.274 176.094 -0.069 0.000 1.158 262 V CA -1.341 60.979 62.300 0.033 0.000 1.029 262 V CB 2.020 33.658 31.823 -0.308 0.000 1.057 262 V HN 0.823 nan 8.190 nan 0.000 0.436 263 Y N 2.447 122.879 120.300 0.219 0.000 2.341 263 Y HA 0.515 5.066 4.550 0.000 0.000 0.340 263 Y C -1.723 174.263 175.900 0.142 0.000 0.997 263 Y CA -1.886 56.295 58.100 0.135 0.000 1.149 263 Y CB 1.932 40.490 38.460 0.164 0.000 1.171 263 Y HN 0.485 nan 8.280 nan 0.000 0.494 264 P HA -0.115 nan 4.420 nan 0.000 0.226 264 P C 0.524 177.976 177.300 0.252 0.000 1.153 264 P CA 1.302 64.491 63.100 0.149 0.000 0.777 264 P CB 0.316 32.028 31.700 0.019 0.000 0.794 265 D N -1.279 119.236 120.400 0.192 0.000 2.328 265 D HA -0.043 4.597 4.640 0.000 0.000 0.221 265 D C 0.378 176.719 176.300 0.068 0.000 1.072 265 D CA 0.225 54.283 54.000 0.098 0.000 0.850 265 D CB -0.386 40.443 40.800 0.047 0.000 0.922 265 D HN 0.205 nan 8.370 nan 0.000 0.516 266 Q N 1.550 121.456 119.800 0.177 0.000 2.773 266 Q HA 0.255 4.596 4.340 0.000 0.000 0.373 266 Q C -2.470 173.466 176.000 -0.107 0.000 0.940 266 Q CA -1.642 54.203 55.803 0.071 0.000 1.015 266 Q CB 1.762 30.597 28.738 0.161 0.000 1.349 266 Q HN 0.240 nan 8.270 nan 0.000 0.413 267 P HA -0.054 nan 4.420 nan 0.000 0.271 267 P C -0.893 175.904 177.300 -0.839 0.000 1.218 267 P CA 0.076 62.282 63.100 -1.490 0.000 0.780 267 P CB 0.563 31.153 31.700 -1.849 0.000 0.901 268 Y N 0.684 120.619 120.300 -0.609 0.000 2.631 268 Y HA 0.321 4.871 4.550 0.000 0.000 0.361 268 Y C 1.152 176.766 175.900 -0.477 0.000 0.941 268 Y CA -0.522 57.034 58.100 -0.906 0.000 1.327 268 Y CB 0.601 38.696 38.460 -0.608 0.000 1.299 268 Y HN 0.195 nan 8.280 nan 0.000 0.578 269 K N 1.595 121.895 120.400 -0.167 0.000 2.262 269 K HA 0.522 4.842 4.320 0.000 0.000 0.282 269 K C -1.078 175.518 176.600 -0.008 0.000 1.066 269 K CA -0.362 55.826 56.287 -0.165 0.000 0.901 269 K CB 0.681 33.075 32.500 -0.176 0.000 1.089 269 K HN 0.132 nan 8.250 nan 0.000 0.476 270 V N 6.000 125.822 119.914 -0.154 0.000 2.398 270 V HA 0.237 4.358 4.120 0.000 0.000 0.286 270 V C -0.877 175.081 176.094 -0.227 0.000 1.026 270 V CA -0.777 61.498 62.300 -0.041 0.000 0.868 270 V CB 0.735 32.620 31.823 0.104 0.000 0.982 270 V HN 0.620 nan 8.190 nan 0.000 0.443 271 Y N 5.213 125.334 120.300 -0.299 0.000 2.383 271 Y HA 0.524 5.074 4.550 0.000 0.000 0.344 271 Y C 0.165 175.902 175.900 -0.272 0.000 0.986 271 Y CA -0.514 57.354 58.100 -0.386 0.000 1.175 271 Y CB 0.865 38.716 38.460 -1.015 0.000 1.152 271 Y HN 0.458 nan 8.280 nan 0.000 0.511 272 L N 3.828 125.011 121.223 -0.066 0.000 2.312 272 L HA 0.470 4.810 4.340 0.000 0.000 0.281 272 L C -0.234 176.692 176.870 0.093 0.000 1.070 272 L CA -0.134 54.599 54.840 -0.178 0.000 0.805 272 L CB 0.620 42.318 42.059 -0.602 0.000 1.174 272 L HN 0.696 nan 8.230 nan 0.000 0.434 273 c N 0.663 119.334 118.600 0.118 0.000 2.803 273 c HA 0.306 4.877 4.570 0.000 0.000 0.389 273 c C 1.878 176.064 174.090 0.160 0.000 1.433 273 c CA -0.903 55.528 56.329 0.170 0.000 1.714 273 c CB 1.869 44.474 42.510 0.158 0.000 2.106 273 c HN 0.857 nan 8.230 nan 0.000 0.480 274 K N 0.523 120.990 120.400 0.113 0.000 2.113 274 K HA -0.150 4.171 4.320 0.000 0.000 0.208 274 K C 1.845 178.448 176.600 0.005 0.000 1.047 274 K CA 1.795 58.163 56.287 0.135 0.000 0.928 274 K CB -0.328 32.183 32.500 0.018 0.000 0.716 274 K HN 0.517 nan 8.250 nan 0.000 0.446 275 S N 0.495 116.064 115.700 -0.219 0.000 2.515 275 S HA -0.062 4.408 4.470 0.000 0.000 0.231 275 S C 1.348 175.622 174.600 -0.543 0.000 0.987 275 S CA 0.348 58.194 58.200 -0.591 0.000 0.936 275 S CB -0.202 62.218 63.200 -1.300 0.000 0.766 275 S HN 0.272 nan 8.310 nan 0.000 0.528 276 F N 1.144 120.854 119.950 -0.400 0.000 2.113 276 F HA -0.060 4.468 4.527 0.000 0.000 0.297 276 F C 1.580 177.130 175.800 -0.417 0.000 1.103 276 F CA 1.194 58.962 58.000 -0.387 0.000 1.248 276 F CB -0.429 38.185 39.000 -0.643 0.000 0.999 276 F HN 0.247 nan 8.300 nan 0.000 0.475 277 W N 0.302 121.602 121.300 0.001 0.000 2.402 277 W HA -0.113 4.547 4.660 0.000 0.000 0.286 277 W C 2.579 179.010 176.519 -0.146 0.000 1.221 277 W CA 1.365 58.662 57.345 -0.080 0.000 1.257 277 W CB -0.914 28.558 29.460 0.019 0.000 1.120 277 W HN 0.072 nan 8.180 nan 0.000 0.551 278 T N -2.225 112.347 114.554 0.031 0.000 3.113 278 T HA 0.357 4.707 4.350 0.000 0.000 0.256 278 T C 0.849 175.501 174.700 -0.080 0.000 1.131 278 T CA 0.273 62.356 62.100 -0.029 0.000 1.074 278 T CB -0.431 68.404 68.868 -0.055 0.000 0.944 278 T HN 0.001 nan 8.240 nan 0.000 0.516 279 A N 3.154 125.885 122.820 -0.148 0.000 2.322 279 A HA 0.625 4.946 4.320 0.000 0.000 0.269 279 A C -2.141 175.373 177.584 -0.115 0.000 1.094 279 A CA -1.876 50.110 52.037 -0.086 0.000 0.807 279 A CB 0.184 19.181 19.000 -0.004 0.000 1.047 279 A HN 0.288 nan 8.150 nan 0.000 0.487 280 P HA 0.100 nan 4.420 nan 0.000 0.270 280 P C 0.923 178.162 177.300 -0.102 0.000 1.223 280 P CA -0.255 62.808 63.100 -0.062 0.000 0.785 280 P CB 0.619 32.304 31.700 -0.025 0.000 0.923 281 V N 0.669 120.529 119.914 -0.091 0.000 2.343 281 V HA -0.109 4.011 4.120 0.000 0.000 0.247 281 V C 1.498 177.554 176.094 -0.065 0.000 1.051 281 V CA 2.552 64.793 62.300 -0.100 0.000 1.036 281 V CB -1.180 30.608 31.823 -0.057 0.000 0.654 281 V HN 0.807 nan 8.190 nan 0.000 0.451 282 T N -3.127 111.403 114.554 -0.039 0.000 2.907 282 T HA 0.758 5.108 4.350 0.000 0.000 0.290 282 T C 0.016 174.705 174.700 -0.018 0.000 1.066 282 T CA -0.080 62.005 62.100 -0.025 0.000 1.012 282 T CB 2.255 71.113 68.868 -0.017 0.000 1.184 282 T HN 1.116 nan 8.240 nan 0.000 0.522 283 G N 0.650 109.441 108.800 -0.015 0.000 2.428 283 G HA2 0.080 4.040 3.960 0.000 0.000 0.202 283 G HA3 0.080 4.040 3.960 0.000 0.000 0.202 283 G C -0.438 174.463 174.900 0.002 0.000 1.247 283 G CA -0.480 44.615 45.100 -0.009 0.000 1.020 283 G HN 1.183 nan 8.290 nan 0.000 0.529 284 S N 1.454 117.161 115.700 0.011 0.000 2.516 284 S HA 0.440 4.910 4.470 0.000 0.000 0.282 284 S C 0.268 174.907 174.600 0.065 0.000 1.286 284 S CA 0.793 59.011 58.200 0.031 0.000 1.066 284 S CB 0.715 63.913 63.200 -0.004 0.000 0.884 284 S HN 0.866 nan 8.310 nan 0.000 0.491 285 D N 1.588 122.049 120.400 0.100 0.000 2.697 285 D HA -0.131 4.509 4.640 0.000 0.000 0.238 285 D C 0.194 176.529 176.300 0.059 0.000 1.152 285 D CA 1.117 55.121 54.000 0.007 0.000 0.666 285 D CB -1.403 39.427 40.800 0.050 0.000 1.037 285 D HN 0.633 nan 8.370 nan 0.000 0.423 286 S N -1.553 114.154 115.700 0.012 0.000 2.745 286 S HA 0.548 5.019 4.470 0.000 0.000 0.292 286 S C 1.370 175.955 174.600 -0.025 0.000 1.133 286 S CA -0.907 57.294 58.200 0.001 0.000 0.998 286 S CB 2.399 65.588 63.200 -0.019 0.000 1.087 286 S HN 0.158 nan 8.310 nan 0.000 0.551 287 R N 0.170 120.583 120.500 -0.145 0.000 2.081 287 R HA -0.073 4.267 4.340 0.000 0.000 0.235 287 R C 2.539 178.870 176.300 0.052 0.000 1.131 287 R CA 1.483 57.447 56.100 -0.227 0.000 0.960 287 R CB -1.038 28.909 30.300 -0.588 0.000 0.856 287 R HN 0.792 nan 8.270 nan 0.000 0.436 288 A N 0.771 123.594 122.820 0.004 0.000 1.858 288 A HA -0.087 4.233 4.320 0.000 0.000 0.216 288 A C 2.435 180.049 177.584 0.050 0.000 1.190 288 A CA 1.776 53.837 52.037 0.041 0.000 0.617 288 A CB -1.278 17.732 19.000 0.016 0.000 0.827 288 A HN 0.469 nan 8.150 nan 0.000 0.443 289 G N -1.235 107.572 108.800 0.011 0.000 2.442 289 G HA2 -0.167 3.793 3.960 0.000 0.000 0.219 289 G HA3 -0.167 3.793 3.960 0.000 0.000 0.219 289 G C 1.544 176.429 174.900 -0.024 0.000 1.141 289 G CA 1.673 46.760 45.100 -0.022 0.000 0.763 289 G HN 0.435 nan 8.290 nan 0.000 0.554 290 T N 1.236 115.794 114.554 0.007 0.000 2.746 290 T HA -0.067 4.283 4.350 0.000 0.000 0.267 290 T C 2.366 177.119 174.700 0.087 0.000 1.039 290 T CA 0.992 63.107 62.100 0.025 0.000 1.142 290 T CB -0.148 68.849 68.868 0.215 0.000 0.866 290 T HN 0.270 nan 8.240 nan 0.000 0.444 291 I N 0.625 121.277 120.570 0.136 0.000 2.226 291 I HA -0.145 4.025 4.170 0.000 0.000 0.245 291 I C 2.419 178.606 176.117 0.116 0.000 1.100 291 I CA 0.817 62.209 61.300 0.154 0.000 1.374 291 I CB -0.343 37.769 38.000 0.188 0.000 1.057 291 I HN 0.092 nan 8.210 nan 0.000 0.413 292 V N 0.381 120.346 119.914 0.085 0.000 2.295 292 V HA -0.355 3.765 4.120 0.000 0.000 0.246 292 V C 2.424 178.497 176.094 -0.035 0.000 1.049 292 V CA 2.405 64.735 62.300 0.051 0.000 1.024 292 V CB -0.928 30.946 31.823 0.084 0.000 0.648 292 V HN 0.522 nan 8.190 nan 0.000 0.447 293 H N -0.223 118.748 119.070 -0.166 0.000 2.265 293 H HA -0.224 4.332 4.556 0.000 0.000 0.295 293 H C 2.496 177.613 175.328 -0.352 0.000 1.084 293 H CA 2.271 58.143 56.048 -0.294 0.000 1.261 293 H CB 0.097 29.690 29.762 -0.282 0.000 1.360 293 H HN 0.301 nan 8.280 nan 0.000 0.487 294 Q N 0.334 120.184 119.800 0.084 0.000 2.050 294 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 294 Q C 2.798 178.692 176.000 -0.176 0.000 0.980 294 Q CA 1.324 57.143 55.803 0.028 0.000 0.840 294 Q CB -0.306 28.474 28.738 0.070 0.000 0.898 294 Q HN 0.563 nan 8.270 nan 0.000 0.424 295 L N 1.119 122.334 121.223 -0.014 0.000 2.079 295 L HA -0.201 4.139 4.340 0.000 0.000 0.210 295 L C 2.606 179.465 176.870 -0.017 0.000 1.081 295 L CA 1.500 56.424 54.840 0.139 0.000 0.752 295 L CB -0.697 41.470 42.059 0.179 0.000 0.896 295 L HN 0.269 nan 8.230 nan 0.000 0.433 296 S N -1.618 113.945 115.700 -0.229 0.000 2.419 296 S HA -0.230 4.240 4.470 0.000 0.000 0.235 296 S C 1.892 176.275 174.600 -0.361 0.000 1.019 296 S CA 0.939 58.908 58.200 -0.385 0.000 0.982 296 S CB -0.535 62.276 63.200 -0.648 0.000 0.789 296 S HN 0.460 nan 8.310 nan 0.000 0.490 297 H N 0.300 119.153 119.070 -0.362 0.000 2.495 297 H HA 0.283 4.839 4.556 0.000 0.000 0.287 297 H C -0.095 175.062 175.328 -0.284 0.000 1.033 297 H CA -0.058 55.773 56.048 -0.362 0.000 1.307 297 H CB -0.480 29.032 29.762 -0.416 0.000 1.401 297 H HN 0.425 nan 8.280 nan 0.000 0.555 298 F N 1.574 121.535 119.950 0.018 0.000 2.529 298 F HA -0.017 4.511 4.527 0.000 0.000 0.365 298 F C 1.771 177.534 175.800 -0.062 0.000 1.102 298 F CA -0.213 57.762 58.000 -0.041 0.000 1.271 298 F CB 0.434 39.368 39.000 -0.109 0.000 1.120 298 F HN -0.039 nan 8.300 nan 0.000 0.579 299 N N 1.326 120.116 118.700 0.149 0.000 2.205 299 N HA -0.137 4.603 4.740 0.000 0.000 0.186 299 N C 1.798 177.326 175.510 0.031 0.000 1.015 299 N CA 1.542 54.624 53.050 0.052 0.000 0.862 299 N CB -0.252 38.254 38.487 0.030 0.000 0.986 299 N HN 0.495 nan 8.380 nan 0.000 0.429 300 V N -2.617 117.311 119.914 0.023 0.000 3.623 300 V HA 0.133 4.254 4.120 0.000 0.000 0.271 300 V C 1.574 177.705 176.094 0.062 0.000 1.248 300 V CA 0.330 62.634 62.300 0.006 0.000 1.156 300 V CB -0.229 31.556 31.823 -0.062 0.000 0.870 300 V HN -0.092 nan 8.190 nan 0.000 0.453 301 V N 0.284 120.253 119.914 0.092 0.000 3.204 301 V HA 0.582 4.702 4.120 0.000 0.000 0.218 301 V C 2.152 178.240 176.094 -0.011 0.000 1.159 301 V CA 1.107 63.458 62.300 0.085 0.000 1.282 301 V CB 0.184 32.106 31.823 0.165 0.000 1.225 301 V HN 0.475 nan 8.190 nan 0.000 0.509 302 A N -1.181 121.596 122.820 -0.071 0.000 2.600 302 A HA 0.522 4.842 4.320 0.000 0.000 0.252 302 A C 1.555 179.053 177.584 -0.144 0.000 1.200 302 A CA 0.863 52.806 52.037 -0.156 0.000 0.981 302 A CB 0.547 19.346 19.000 -0.336 0.000 1.207 302 A HN 1.486 nan 8.150 nan 0.000 0.577 303 G N 1.468 110.217 108.800 -0.085 0.000 2.258 303 G HA2 -0.251 3.710 3.960 0.000 0.000 0.274 303 G HA3 -0.251 3.710 3.960 0.000 0.000 0.274 303 G C 0.511 175.366 174.900 -0.076 0.000 1.021 303 G CA 1.085 46.152 45.100 -0.055 0.000 0.798 303 G HN 1.585 nan 8.290 nan 0.000 0.507 304 T N -1.964 112.503 114.554 -0.145 0.000 2.900 304 T HA 0.468 4.818 4.350 0.000 0.000 0.307 304 T C 0.080 174.810 174.700 0.050 0.000 1.065 304 T CA -0.071 61.938 62.100 -0.153 0.000 1.105 304 T CB 2.053 70.667 68.868 -0.424 0.000 0.979 304 T HN 0.161 nan 8.240 nan 0.000 0.544 305 D N 0.344 120.744 120.400 -0.001 0.000 2.387 305 D HA 0.266 4.906 4.640 0.000 0.000 0.255 305 D C -0.609 175.729 176.300 0.064 0.000 1.081 305 D CA -0.412 53.599 54.000 0.019 0.000 0.994 305 D CB 1.270 42.051 40.800 -0.032 0.000 1.127 305 D HN 0.582 nan 8.370 nan 0.000 0.513 306 D N 1.515 121.912 120.400 -0.005 0.000 2.443 306 D HA 0.215 4.855 4.640 0.000 0.000 0.221 306 D C 0.043 176.229 176.300 -0.189 0.000 1.097 306 D CA -0.170 53.779 54.000 -0.084 0.000 0.865 306 D CB 0.865 41.631 40.800 -0.057 0.000 1.034 306 D HN 0.165 nan 8.370 nan 0.000 0.511 307 L N 2.533 123.635 121.223 -0.200 0.000 3.108 307 L HA 0.363 4.704 4.340 0.000 0.000 0.251 307 L C 0.992 177.718 176.870 -0.240 0.000 1.315 307 L CA -0.432 54.305 54.840 -0.171 0.000 1.048 307 L CB 0.091 42.100 42.059 -0.084 0.000 1.432 307 L HN 0.484 nan 8.230 nan 0.000 0.543 308 G N -0.493 108.004 108.800 -0.505 0.000 2.566 308 G HA2 -0.169 3.792 3.960 0.000 0.000 0.599 308 G HA3 -0.169 3.792 3.960 0.000 0.000 0.599 308 G C -1.493 172.984 174.900 -0.705 0.000 1.292 308 G CA -0.874 43.881 45.100 -0.576 0.000 0.922 308 G HN 0.025 nan 8.290 nan 0.000 0.514 309 Y N -0.000 120.347 120.300 0.079 0.000 2.386 309 Y HA 0.648 5.199 4.550 0.000 0.000 0.334 309 Y C 0.761 176.736 175.900 0.124 0.000 1.002 309 Y CA 0.355 58.512 58.100 0.096 0.000 1.068 309 Y CB 1.876 40.380 38.460 0.073 0.000 1.203 309 Y HN 2.398 nan 8.280 nan 0.000 0.443 310 G N 1.778 110.765 108.800 0.312 0.000 2.619 310 G HA2 -0.173 3.788 3.960 0.000 0.000 0.686 310 G HA3 -0.173 3.788 3.960 0.000 0.000 0.686 310 G C -0.003 175.078 174.900 0.302 0.000 1.256 310 G CA -0.412 44.864 45.100 0.293 0.000 0.826 310 G HN 0.627 nan 8.290 nan 0.000 0.619 311 Q N -0.009 119.823 119.800 0.053 0.000 2.050 311 Q HA 0.044 4.384 4.340 0.000 0.000 0.202 311 Q C 3.159 179.203 176.000 0.073 0.000 0.980 311 Q CA 3.373 59.080 55.803 -0.161 0.000 0.840 311 Q CB -0.309 28.208 28.738 -0.368 0.000 0.898 311 Q HN 1.286 nan 8.270 nan 0.000 0.424 312 A N 0.750 123.596 122.820 0.044 0.000 1.902 312 A HA -0.250 4.070 4.320 0.000 0.000 0.217 312 A C 1.880 179.500 177.584 0.060 0.000 1.181 312 A CA 1.597 53.656 52.037 0.036 0.000 0.623 312 A CB -1.030 17.984 19.000 0.023 0.000 0.818 312 A HN 0.577 nan 8.150 nan 0.000 0.443 313 N N 0.300 119.053 118.700 0.088 0.000 2.037 313 N HA -0.243 4.497 4.740 0.000 0.000 0.196 313 N C 1.975 177.544 175.510 0.098 0.000 1.034 313 N CA 1.876 54.976 53.050 0.083 0.000 0.861 313 N CB -0.246 38.294 38.487 0.090 0.000 1.039 313 N HN 0.395 nan 8.380 nan 0.000 0.427 314 A N 1.384 124.314 122.820 0.185 0.000 1.877 314 A HA -0.130 4.190 4.320 0.000 0.000 0.216 314 A C 2.289 179.982 177.584 0.182 0.000 1.186 314 A CA 1.236 53.427 52.037 0.256 0.000 0.620 314 A CB -0.643 18.674 19.000 0.529 0.000 0.822 314 A HN 0.382 nan 8.150 nan 0.000 0.443 315 R N -0.877 119.695 120.500 0.120 0.000 2.105 315 R HA -0.175 4.165 4.340 0.000 0.000 0.239 315 R C 2.185 178.441 176.300 -0.072 0.000 1.135 315 R CA 1.635 57.675 56.100 -0.100 0.000 0.967 315 R CB -0.366 29.818 30.300 -0.192 0.000 0.861 315 R HN 0.719 nan 8.270 nan 0.000 0.442 316 N N 0.107 118.796 118.700 -0.018 0.000 2.171 316 N HA -0.127 4.614 4.740 0.000 0.000 0.184 316 N C 1.479 176.985 175.510 -0.007 0.000 1.021 316 N CA 0.670 53.711 53.050 -0.016 0.000 0.854 316 N CB 0.001 38.488 38.487 0.000 0.000 0.994 316 N HN -0.022 nan 8.380 nan 0.000 0.426 317 L N 1.002 122.231 121.223 0.010 0.000 1.990 317 L HA -0.128 4.212 4.340 0.000 0.000 0.213 317 L C 2.352 179.225 176.870 0.005 0.000 1.072 317 L CA 2.009 56.857 54.840 0.014 0.000 0.755 317 L CB -1.461 40.616 42.059 0.030 0.000 0.889 317 L HN 0.294 nan 8.230 nan 0.000 0.432 318 A N -1.246 121.565 122.820 -0.016 0.000 1.892 318 A HA -0.297 4.023 4.320 0.000 0.000 0.218 318 A C 2.471 180.037 177.584 -0.030 0.000 1.188 318 A CA 2.241 54.252 52.037 -0.043 0.000 0.631 318 A CB -0.533 18.388 19.000 -0.131 0.000 0.822 318 A HN 0.404 nan 8.150 nan 0.000 0.447 319 K N -1.948 118.425 120.400 -0.044 0.000 2.103 319 K HA -0.053 4.267 4.320 0.000 0.000 0.204 319 K C 1.995 178.591 176.600 -0.006 0.000 1.052 319 K CA 1.557 57.826 56.287 -0.030 0.000 0.945 319 K CB -0.099 32.373 32.500 -0.045 0.000 0.722 319 K HN 0.454 nan 8.250 nan 0.000 0.443 320 T N -0.557 113.995 114.554 -0.004 0.000 3.010 320 T HA -0.030 4.320 4.350 0.000 0.000 0.252 320 T C -0.211 174.496 174.700 0.012 0.000 1.047 320 T CA 0.754 62.856 62.100 0.004 0.000 1.140 320 T CB 0.271 69.140 68.868 0.002 0.000 0.885 320 T HN 0.099 nan 8.240 nan 0.000 0.464 321 D N -0.364 120.046 120.400 0.017 0.000 2.826 321 D HA 0.203 4.844 4.640 0.000 0.000 0.239 321 D C -2.435 173.886 176.300 0.035 0.000 1.329 321 D CA -1.140 52.874 54.000 0.023 0.000 0.854 321 D CB 1.129 41.939 40.800 0.016 0.000 1.494 321 D HN -0.051 nan 8.370 nan 0.000 0.540 322 P HA -0.131 nan 4.420 nan 0.000 0.217 322 P C 1.682 179.025 177.300 0.072 0.000 1.148 322 P CA 0.647 63.788 63.100 0.068 0.000 0.828 322 P CB 0.559 32.308 31.700 0.082 0.000 0.783 323 V N -0.090 119.853 119.914 0.049 0.000 2.427 323 V HA -0.207 3.913 4.120 0.000 0.000 0.248 323 V C 2.288 178.407 176.094 0.042 0.000 1.051 323 V CA 1.687 64.010 62.300 0.038 0.000 1.048 323 V CB -0.947 30.890 31.823 0.023 0.000 0.666 323 V HN 0.171 nan 8.190 nan 0.000 0.456 324 K N 0.244 120.667 120.400 0.038 0.000 2.057 324 K HA -0.057 4.263 4.320 0.000 0.000 0.206 324 K C 2.359 178.996 176.600 0.061 0.000 1.050 324 K CA 1.309 57.617 56.287 0.034 0.000 0.935 324 K CB -0.374 32.136 32.500 0.018 0.000 0.715 324 K HN 0.454 nan 8.250 nan 0.000 0.439 325 A N 1.601 124.471 122.820 0.082 0.000 1.883 325 A HA -0.184 4.136 4.320 0.000 0.000 0.217 325 A C 2.064 179.798 177.584 0.250 0.000 1.186 325 A CA 1.283 53.394 52.037 0.123 0.000 0.624 325 A CB -0.650 18.409 19.000 0.098 0.000 0.822 325 A HN 0.243 nan 8.150 nan 0.000 0.444 326 L N 0.144 121.510 121.223 0.238 0.000 2.261 326 L HA -0.137 4.203 4.340 0.000 0.000 0.216 326 L C 1.652 178.638 176.870 0.194 0.000 1.114 326 L CA 2.219 57.148 54.840 0.148 0.000 0.777 326 L CB -0.674 41.384 42.059 -0.002 0.000 0.910 326 L HN 0.478 nan 8.230 nan 0.000 0.440 327 N N -1.047 117.732 118.700 0.132 0.000 2.325 327 N HA -0.039 4.701 4.740 0.000 0.000 0.182 327 N C 0.139 175.672 175.510 0.038 0.000 1.088 327 N CA 0.019 53.107 53.050 0.064 0.000 0.879 327 N CB -0.108 38.389 38.487 0.017 0.000 0.983 327 N HN 0.302 nan 8.380 nan 0.000 0.471 328 N N 0.015 118.771 118.700 0.094 0.000 2.472 328 N HA 0.308 5.048 4.740 0.000 0.000 0.277 328 N C 0.712 176.190 175.510 -0.053 0.000 1.081 328 N CA 0.096 53.148 53.050 0.002 0.000 0.973 328 N CB 1.390 39.882 38.487 0.008 0.000 1.105 328 N HN 0.117 nan 8.380 nan 0.000 0.470 329 A N 3.357 125.970 122.820 -0.345 0.000 1.865 329 A HA -0.181 4.139 4.320 0.000 0.000 0.217 329 A C 1.584 178.841 177.584 -0.545 0.000 1.191 329 A CA 1.635 53.221 52.037 -0.752 0.000 0.623 329 A CB -0.574 17.395 19.000 -1.717 0.000 0.826 329 A HN 0.789 nan 8.150 nan 0.000 0.444 330 D N -0.096 120.054 120.400 -0.416 0.000 2.133 330 D HA -0.157 4.483 4.640 0.000 0.000 0.195 330 D C 1.672 177.692 176.300 -0.468 0.000 0.997 330 D CA 1.649 55.395 54.000 -0.424 0.000 0.840 330 D CB -0.511 40.185 40.800 -0.173 0.000 0.947 330 D HN 0.537 nan 8.370 nan 0.000 0.452 331 N N -0.395 118.206 118.700 -0.166 0.000 2.166 331 N HA -0.128 4.612 4.740 0.000 0.000 0.186 331 N C 1.576 176.909 175.510 -0.294 0.000 1.019 331 N CA 0.911 53.854 53.050 -0.178 0.000 0.856 331 N CB -0.225 38.175 38.487 -0.145 0.000 0.993 331 N HN 0.353 nan 8.380 nan 0.000 0.426 332 H N 0.171 119.169 119.070 -0.119 0.000 2.293 332 H HA -0.064 4.492 4.556 0.000 0.000 0.300 332 H C 1.973 177.329 175.328 0.046 0.000 1.082 332 H CA 1.568 57.667 56.048 0.086 0.000 1.308 332 H CB -0.164 29.471 29.762 -0.212 0.000 1.375 332 H HN 0.355 nan 8.280 nan 0.000 0.495 333 E N 0.053 120.170 120.200 -0.138 0.000 2.070 333 E HA -0.245 4.105 4.350 0.000 0.000 0.197 333 E C 1.346 177.722 176.600 -0.374 0.000 1.004 333 E CA 1.406 57.647 56.400 -0.266 0.000 0.805 333 E CB -0.146 29.251 29.700 -0.504 0.000 0.744 333 E HN 0.489 nan 8.360 nan 0.000 0.451 334 Y N -0.669 119.326 120.300 -0.509 0.000 2.314 334 Y HA -0.067 4.484 4.550 0.000 0.000 0.293 334 Y C 1.988 177.143 175.900 -1.242 0.000 1.129 334 Y CA 0.835 58.305 58.100 -1.049 0.000 1.201 334 Y CB -0.796 36.549 38.460 -1.859 0.000 0.999 334 Y HN 0.205 nan 8.280 nan 0.000 0.541 335 F N 0.568 119.954 119.950 -0.940 0.000 2.102 335 F HA -0.137 4.390 4.527 0.000 0.000 0.298 335 F C 2.332 177.920 175.800 -0.353 0.000 1.105 335 F CA 1.472 59.104 58.000 -0.614 0.000 1.239 335 F CB -0.503 38.324 39.000 -0.289 0.000 0.991 335 F HN -0.042 nan 8.300 nan 0.000 0.474 336 A N 0.145 122.890 122.820 -0.125 0.000 1.902 336 A HA -0.205 4.115 4.320 0.000 0.000 0.217 336 A C 2.092 179.551 177.584 -0.208 0.000 1.181 336 A CA 1.921 53.859 52.037 -0.164 0.000 0.623 336 A CB -0.928 18.153 19.000 0.136 0.000 0.818 336 A HN 0.579 nan 8.150 nan 0.000 0.443 337 E N -1.057 119.036 120.200 -0.178 0.000 2.106 337 E HA -0.175 4.175 4.350 0.000 0.000 0.192 337 E C 0.451 176.963 176.600 -0.146 0.000 0.984 337 E CA 0.454 56.779 56.400 -0.125 0.000 0.806 337 E CB -0.138 29.524 29.700 -0.063 0.000 0.750 337 E HN 0.593 nan 8.360 nan 0.000 0.458 338 N N 0.940 119.511 118.700 -0.214 0.000 2.707 338 N HA -0.149 4.591 4.740 0.000 0.000 0.253 338 N C -1.608 173.869 175.510 -0.054 0.000 0.998 338 N CA 1.014 53.974 53.050 -0.151 0.000 0.751 338 N CB -0.991 37.338 38.487 -0.263 0.000 0.920 338 N HN -0.044 nan 8.380 nan 0.000 0.539 339 T N 1.723 116.264 114.554 -0.022 0.000 2.893 339 T HA 0.456 4.807 4.350 0.000 0.000 0.324 339 T C -1.959 172.756 174.700 0.024 0.000 1.082 339 T CA -0.870 61.226 62.100 -0.007 0.000 0.983 339 T CB 1.787 70.646 68.868 -0.016 0.000 1.005 339 T HN 0.178 nan 8.240 nan 0.000 0.475 340 P HA 0.000 nan 4.420 nan 0.000 0.216 340 P CA 0.000 63.109 63.100 0.014 0.000 0.800 340 P CB 0.000 31.706 31.700 0.009 0.000 0.726