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 2buf_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLSRDDAAQV AKVLSEALPY IRRFVGKTLV IKYGGNAMES EELKAGFARD DATA SEQUENCE VVLMKAVGIN PVVVHGGGPQ IGDLLKRLSI ESHFIDGMRV TDAATMDVVE DATA SEQUENCE MVLGGQVNKD IVNLINRHGG SAIGLTGKDA ELIRAKKLTV TRQXXEMTKP DATA SEQUENCE EIIDIGHVGE VTGVNVGLLN MLVKGDFIPV IAPIGVGSNG ESYNINADLV DATA SEQUENCE AGKVAEALKA EKLMLLTNIA GLMDKQGQVL TGLSTEQVNE LIADGTIYGG DATA SEQUENCE MLPKIRCALE AVQGGVTSAH IIDGRVPNAV LLEIFTDSGV GTLISNRKR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.696 174.700 -0.006 0.000 1.109 2 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 L N 1.520 122.741 121.223 -0.004 0.000 2.352 3 L HA 0.885 5.224 4.340 -0.001 0.000 0.269 3 L C 0.611 177.482 176.870 0.000 0.000 1.034 3 L CA -0.384 54.455 54.840 -0.001 0.000 0.806 3 L CB 1.790 43.849 42.059 0.000 0.000 1.244 3 L HN 0.539 nan 8.230 nan 0.000 0.447 4 S N -0.157 115.544 115.700 0.001 0.000 2.607 4 S HA 0.407 4.876 4.470 -0.001 0.000 0.303 4 S C 0.932 175.534 174.600 0.003 0.000 1.086 4 S CA -0.662 57.539 58.200 0.002 0.000 0.995 4 S CB 1.397 64.598 63.200 0.002 0.000 1.084 4 S HN 0.675 nan 8.310 nan 0.000 0.507 5 R N 0.708 121.210 120.500 0.003 0.000 2.211 5 R HA -0.115 4.225 4.340 -0.001 0.000 0.240 5 R C 0.301 176.604 176.300 0.005 0.000 1.144 5 R CA 1.486 57.588 56.100 0.004 0.000 0.992 5 R CB -0.133 30.169 30.300 0.003 0.000 0.869 5 R HN 0.587 nan 8.270 nan 0.000 0.462 6 D N -0.202 120.201 120.400 0.005 0.000 2.350 6 D HA -0.035 4.605 4.640 -0.001 0.000 0.213 6 D C 0.833 177.137 176.300 0.008 0.000 1.031 6 D CA 0.330 54.334 54.000 0.006 0.000 0.861 6 D CB 0.222 41.025 40.800 0.006 0.000 0.926 6 D HN 0.203 nan 8.370 nan 0.000 0.520 7 D N 0.260 120.664 120.400 0.008 0.000 2.113 7 D HA -0.062 4.578 4.640 -0.001 0.000 0.206 7 D C 1.970 178.277 176.300 0.012 0.000 0.979 7 D CA 1.024 55.029 54.000 0.009 0.000 0.862 7 D CB -0.146 40.658 40.800 0.007 0.000 1.013 7 D HN 0.096 nan 8.370 nan 0.000 0.455 8 A N 1.747 124.573 122.820 0.011 0.000 1.927 8 A HA -0.227 4.093 4.320 -0.001 0.000 0.220 8 A C 2.362 179.954 177.584 0.013 0.000 1.185 8 A CA 2.898 54.943 52.037 0.012 0.000 0.639 8 A CB -0.983 18.022 19.000 0.009 0.000 0.820 8 A HN 0.286 nan 8.150 nan 0.000 0.451 9 A N -1.701 121.125 122.820 0.011 0.000 1.971 9 A HA -0.292 4.028 4.320 -0.001 0.000 0.222 9 A C 2.057 179.650 177.584 0.015 0.000 1.182 9 A CA 2.399 54.443 52.037 0.011 0.000 0.649 9 A CB -0.413 18.593 19.000 0.009 0.000 0.818 9 A HN 0.558 nan 8.150 nan 0.000 0.458 10 Q N -1.765 118.046 119.800 0.018 0.000 2.391 10 Q HA 0.207 4.547 4.340 -0.001 0.000 0.211 10 Q C 1.969 177.989 176.000 0.034 0.000 0.908 10 Q CA 0.656 56.474 55.803 0.024 0.000 0.920 10 Q CB -0.071 28.681 28.738 0.023 0.000 1.056 10 Q HN 0.391 nan 8.270 nan 0.000 0.523 11 V N 0.490 120.423 119.914 0.033 0.000 2.216 11 V HA -0.296 3.824 4.120 -0.001 0.000 0.243 11 V C 2.112 178.232 176.094 0.043 0.000 1.044 11 V CA 2.047 64.374 62.300 0.045 0.000 0.995 11 V CB -1.052 30.794 31.823 0.038 0.000 0.633 11 V HN 0.424 nan 8.190 nan 0.000 0.446 12 A N 0.098 122.934 122.820 0.027 0.000 1.927 12 A HA -0.364 3.956 4.320 -0.001 0.000 0.220 12 A C 2.194 179.786 177.584 0.014 0.000 1.185 12 A CA 2.779 54.826 52.037 0.016 0.000 0.639 12 A CB -0.671 18.335 19.000 0.010 0.000 0.820 12 A HN 0.570 nan 8.150 nan 0.000 0.451 13 K N -0.526 119.885 120.400 0.019 0.000 2.103 13 K HA -0.097 4.223 4.320 -0.001 0.000 0.207 13 K C 1.705 178.320 176.600 0.025 0.000 1.048 13 K CA 1.925 58.223 56.287 0.019 0.000 0.930 13 K CB -0.581 31.931 32.500 0.021 0.000 0.716 13 K HN 0.224 nan 8.250 nan 0.000 0.444 14 V N 0.134 120.072 119.914 0.040 0.000 2.379 14 V HA -0.036 4.084 4.120 -0.001 0.000 0.243 14 V C 2.031 178.141 176.094 0.026 0.000 1.035 14 V CA 1.117 63.453 62.300 0.060 0.000 1.035 14 V CB -0.184 31.704 31.823 0.108 0.000 0.673 14 V HN 0.377 nan 8.190 nan 0.000 0.457 15 L N 0.695 121.926 121.223 0.014 0.000 2.042 15 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 15 L C 2.857 179.662 176.870 -0.109 0.000 1.076 15 L CA 2.213 56.999 54.840 -0.090 0.000 0.749 15 L CB -0.913 41.124 42.059 -0.035 0.000 0.893 15 L HN 0.606 nan 8.230 nan 0.000 0.432 16 S N 0.036 115.708 115.700 -0.047 0.000 2.370 16 S HA -0.234 4.235 4.470 -0.001 0.000 0.226 16 S C 1.631 176.212 174.600 -0.033 0.000 1.033 16 S CA 1.488 59.664 58.200 -0.040 0.000 1.011 16 S CB -0.351 62.838 63.200 -0.019 0.000 0.852 16 S HN 0.519 nan 8.310 nan 0.000 0.457 17 E N 0.868 121.063 120.200 -0.007 0.000 2.482 17 E HA 0.197 4.546 4.350 -0.001 0.000 0.196 17 E C 1.670 178.311 176.600 0.069 0.000 1.047 17 E CA 0.544 56.961 56.400 0.028 0.000 0.869 17 E CB -0.099 29.629 29.700 0.047 0.000 0.836 17 E HN 0.743 nan 8.360 nan 0.000 0.520 18 A N 0.533 123.349 122.820 -0.007 0.000 2.348 18 A HA 0.095 4.415 4.320 -0.001 0.000 0.224 18 A C 1.811 179.351 177.584 -0.074 0.000 1.227 18 A CA -0.211 51.823 52.037 -0.006 0.000 0.885 18 A CB 0.007 18.808 19.000 -0.331 0.000 0.933 18 A HN 0.152 nan 8.150 nan 0.000 0.506 19 L N 0.943 122.101 121.223 -0.109 0.000 2.013 19 L HA -0.084 4.255 4.340 -0.001 0.000 0.212 19 L C -0.777 176.010 176.870 -0.139 0.000 1.073 19 L CA 2.617 57.381 54.840 -0.128 0.000 0.753 19 L CB -1.031 40.968 42.059 -0.101 0.000 0.890 19 L HN 0.164 nan 8.230 nan 0.000 0.432 20 P HA -0.228 nan 4.420 nan 0.000 0.215 20 P C 1.222 178.277 177.300 -0.407 0.000 1.163 20 P CA 1.890 64.790 63.100 -0.332 0.000 0.894 20 P CB -0.211 31.206 31.700 -0.472 0.000 0.791 21 Y N -1.036 119.190 120.300 -0.124 0.000 2.145 21 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 21 Y C 2.449 178.257 175.900 -0.153 0.000 1.145 21 Y CA 0.975 59.003 58.100 -0.120 0.000 1.148 21 Y CB -1.303 37.151 38.460 -0.009 0.000 0.981 21 Y HN -0.112 nan 8.280 nan 0.000 0.507 22 I N -0.228 120.356 120.570 0.024 0.000 2.127 22 I HA -0.327 3.843 4.170 -0.001 0.000 0.241 22 I C 2.550 178.640 176.117 -0.045 0.000 1.075 22 I CA 1.520 62.839 61.300 0.031 0.000 1.334 22 I CB -0.382 37.573 38.000 -0.076 0.000 1.040 22 I HN 0.066 nan 8.210 nan 0.000 0.405 23 R N 1.885 122.317 120.500 -0.113 0.000 2.185 23 R HA -0.210 4.130 4.340 -0.001 0.000 0.247 23 R C 2.180 178.370 176.300 -0.185 0.000 1.159 23 R CA 1.447 57.472 56.100 -0.123 0.000 0.988 23 R CB -0.518 29.698 30.300 -0.140 0.000 0.871 23 R HN 0.453 nan 8.270 nan 0.000 0.458 24 R N -1.095 119.192 120.500 -0.356 0.000 2.323 24 R HA -0.039 4.300 4.340 -0.001 0.000 0.198 24 R C 0.350 176.245 176.300 -0.674 0.000 0.988 24 R CA 1.173 56.937 56.100 -0.560 0.000 1.041 24 R CB -0.003 29.856 30.300 -0.734 0.000 0.926 24 R HN 0.367 nan 8.270 nan 0.000 0.476 25 F N -0.946 119.017 119.950 0.022 0.000 2.964 25 F HA 0.230 4.756 4.527 -0.001 0.000 0.371 25 F C 0.344 176.159 175.800 0.024 0.000 1.026 25 F CA -0.894 57.125 58.000 0.031 0.000 1.106 25 F CB 0.843 39.876 39.000 0.055 0.000 1.135 25 F HN -0.277 nan 8.300 nan 0.000 0.557 26 V N 2.021 122.024 119.914 0.149 0.000 2.584 26 V HA 0.163 4.282 4.120 -0.001 0.000 0.303 26 V C 1.300 177.441 176.094 0.078 0.000 1.035 26 V CA 1.957 64.314 62.300 0.095 0.000 1.172 26 V CB 0.151 31.997 31.823 0.039 0.000 0.896 26 V HN 0.727 nan 8.190 nan 0.000 0.486 27 G N 4.335 113.177 108.800 0.071 0.000 2.267 27 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.257 27 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.257 27 G C 0.373 175.312 174.900 0.065 0.000 0.998 27 G CA 0.456 45.588 45.100 0.053 0.000 0.620 27 G HN 0.604 nan 8.290 nan 0.000 0.529 28 K N 0.407 120.867 120.400 0.101 0.000 2.109 28 K HA 0.594 4.913 4.320 -0.001 0.000 0.243 28 K C -0.051 176.596 176.600 0.078 0.000 1.006 28 K CA -0.188 56.163 56.287 0.105 0.000 0.917 28 K CB 0.896 33.501 32.500 0.175 0.000 1.081 28 K HN 0.078 nan 8.250 nan 0.000 0.468 29 T N 1.288 115.872 114.554 0.050 0.000 2.902 29 T HA 0.440 4.789 4.350 -0.001 0.000 0.283 29 T C -1.132 173.555 174.700 -0.022 0.000 1.009 29 T CA -0.611 61.500 62.100 0.019 0.000 1.051 29 T CB 0.726 69.606 68.868 0.020 0.000 0.999 29 T HN 0.260 nan 8.240 nan 0.000 0.474 30 L N 3.607 124.803 121.223 -0.044 0.000 2.381 30 L HA 0.661 5.001 4.340 -0.001 0.000 0.274 30 L C -1.251 175.594 176.870 -0.042 0.000 0.988 30 L CA -0.577 54.209 54.840 -0.089 0.000 0.824 30 L CB 1.640 43.608 42.059 -0.151 0.000 1.263 30 L HN 0.404 nan 8.230 nan 0.000 0.410 31 V N 6.771 126.669 119.914 -0.028 0.000 2.318 31 V HA 0.414 4.534 4.120 -0.001 0.000 0.271 31 V C 0.117 176.229 176.094 0.031 0.000 1.030 31 V CA -0.272 62.032 62.300 0.007 0.000 0.844 31 V CB 0.956 32.785 31.823 0.011 0.000 1.015 31 V HN 0.564 nan 8.190 nan 0.000 0.460 32 I N 5.223 125.836 120.570 0.070 0.000 2.321 32 I HA 0.460 4.630 4.170 -0.001 0.000 0.291 32 I C 0.223 176.457 176.117 0.196 0.000 0.998 32 I CA -0.430 60.958 61.300 0.148 0.000 1.227 32 I CB 1.151 39.282 38.000 0.219 0.000 1.368 32 I HN 0.318 nan 8.210 nan 0.000 0.466 33 K N 7.242 127.735 120.400 0.155 0.000 2.240 33 K HA 0.361 4.680 4.320 -0.001 0.000 0.271 33 K C -1.704 174.971 176.600 0.125 0.000 1.018 33 K CA -0.442 55.916 56.287 0.118 0.000 0.874 33 K CB 1.302 33.833 32.500 0.051 0.000 1.098 33 K HN 0.559 nan 8.250 nan 0.000 0.458 34 Y N 1.938 122.183 120.300 -0.093 0.000 2.693 34 Y HA 0.577 5.126 4.550 -0.001 0.000 0.331 34 Y C 0.431 176.205 175.900 -0.209 0.000 1.092 34 Y CA 0.783 58.697 58.100 -0.310 0.000 1.131 34 Y CB 1.675 39.628 38.460 -0.844 0.000 1.318 34 Y HN 0.840 nan 8.280 nan 0.000 0.510 35 G N 0.525 109.032 108.800 -0.488 0.000 2.472 35 G HA2 0.365 4.324 3.960 -0.001 0.000 0.205 35 G HA3 0.365 4.324 3.960 -0.001 0.000 0.205 35 G C 0.380 175.161 174.900 -0.199 0.000 1.270 35 G CA 0.098 45.091 45.100 -0.179 0.000 0.974 35 G HN 2.160 nan 8.290 nan 0.000 0.542 36 G N -0.152 108.600 108.800 -0.079 0.000 2.596 36 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.295 36 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.295 36 G C 0.910 175.738 174.900 -0.121 0.000 1.240 36 G CA 1.084 46.136 45.100 -0.081 0.000 0.985 36 G HN 1.831 nan 8.290 nan 0.000 0.555 37 N N 1.730 120.350 118.700 -0.133 0.000 2.461 37 N HA 0.215 4.955 4.740 -0.001 0.000 0.188 37 N C 1.782 177.191 175.510 -0.169 0.000 1.134 37 N CA 1.123 54.094 53.050 -0.132 0.000 0.878 37 N CB 0.160 38.577 38.487 -0.117 0.000 0.972 37 N HN 0.836 nan 8.380 nan 0.000 0.456 38 A N 0.031 122.700 122.820 -0.251 0.000 2.267 38 A HA 0.198 4.518 4.320 -0.001 0.000 0.213 38 A C 2.009 179.334 177.584 -0.431 0.000 1.192 38 A CA -0.094 51.744 52.037 -0.331 0.000 0.851 38 A CB -0.029 18.721 19.000 -0.417 0.000 0.881 38 A HN 0.123 nan 8.150 nan 0.000 0.494 39 M N -1.112 118.265 119.600 -0.372 0.000 2.514 39 M HA 0.030 4.509 4.480 -0.001 0.000 0.258 39 M C 1.588 177.823 176.300 -0.109 0.000 1.119 39 M CA 0.724 55.860 55.300 -0.273 0.000 1.111 39 M CB 0.132 32.641 32.600 -0.153 0.000 1.390 39 M HN 0.403 nan 8.290 nan 0.000 0.475 40 E N 0.872 121.012 120.200 -0.100 0.000 2.312 40 E HA -0.195 4.155 4.350 -0.001 0.000 0.209 40 E C 0.355 176.938 176.600 -0.028 0.000 1.047 40 E CA 1.438 57.805 56.400 -0.054 0.000 0.840 40 E CB 0.024 29.691 29.700 -0.055 0.000 0.738 40 E HN 0.430 nan 8.360 nan 0.000 0.478 41 S N -1.239 114.450 115.700 -0.019 0.000 2.526 41 S HA 0.247 4.716 4.470 -0.001 0.000 0.293 41 S C 0.655 175.269 174.600 0.024 0.000 1.092 41 S CA -0.941 57.261 58.200 0.002 0.000 0.980 41 S CB 1.651 64.851 63.200 0.000 0.000 1.048 41 S HN -0.065 nan 8.310 nan 0.000 0.483 42 E N 2.636 122.852 120.200 0.025 0.000 2.049 42 E HA -0.188 4.162 4.350 -0.001 0.000 0.198 42 E C 1.585 178.217 176.600 0.054 0.000 1.007 42 E CA 1.803 58.225 56.400 0.036 0.000 0.809 42 E CB -0.485 29.231 29.700 0.028 0.000 0.749 42 E HN 0.904 nan 8.360 nan 0.000 0.450 43 E N 0.001 120.230 120.200 0.048 0.000 2.187 43 E HA -0.210 4.139 4.350 -0.001 0.000 0.199 43 E C 2.183 178.832 176.600 0.081 0.000 1.004 43 E CA 0.926 57.362 56.400 0.060 0.000 0.813 43 E CB -0.105 29.621 29.700 0.044 0.000 0.736 43 E HN 0.177 nan 8.360 nan 0.000 0.468 44 L N 0.006 121.277 121.223 0.081 0.000 2.127 44 L HA -0.109 4.230 4.340 -0.001 0.000 0.203 44 L C 2.359 179.359 176.870 0.217 0.000 1.080 44 L CA 0.873 55.784 54.840 0.117 0.000 0.768 44 L CB -0.134 41.961 42.059 0.059 0.000 0.924 44 L HN -0.059 nan 8.230 nan 0.000 0.444 45 K N 0.157 120.672 120.400 0.192 0.000 2.009 45 K HA -0.184 4.136 4.320 -0.001 0.000 0.210 45 K C 2.184 178.859 176.600 0.125 0.000 1.049 45 K CA 1.659 58.077 56.287 0.219 0.000 0.929 45 K CB -0.291 32.276 32.500 0.110 0.000 0.714 45 K HN 0.291 nan 8.250 nan 0.000 0.440 46 A N 0.629 123.492 122.820 0.072 0.000 1.969 46 A HA -0.049 4.271 4.320 -0.001 0.000 0.218 46 A C 2.324 179.947 177.584 0.065 0.000 1.169 46 A CA 1.771 53.809 52.037 0.002 0.000 0.635 46 A CB -0.992 18.048 19.000 0.067 0.000 0.810 46 A HN 0.459 nan 8.150 nan 0.000 0.445 47 G N -0.979 107.905 108.800 0.139 0.000 2.421 47 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.216 47 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.216 47 G C 1.458 176.451 174.900 0.155 0.000 1.171 47 G CA 1.150 46.339 45.100 0.149 0.000 0.775 47 G HN 0.511 nan 8.290 nan 0.000 0.543 48 F N 2.524 122.500 119.950 0.044 0.000 2.126 48 F HA 0.024 4.551 4.527 -0.001 0.000 0.299 48 F C 2.776 178.512 175.800 -0.107 0.000 1.096 48 F CA 1.364 59.370 58.000 0.010 0.000 1.255 48 F CB -0.315 38.706 39.000 0.035 0.000 0.997 48 F HN 0.234 nan 8.300 nan 0.000 0.479 49 A N 0.703 123.467 122.820 -0.092 0.000 1.883 49 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 49 A C 2.430 179.890 177.584 -0.207 0.000 1.186 49 A CA 1.937 53.818 52.037 -0.260 0.000 0.624 49 A CB -0.979 17.808 19.000 -0.356 0.000 0.822 49 A HN 0.477 nan 8.150 nan 0.000 0.444 50 R N -0.553 119.935 120.500 -0.019 0.000 2.083 50 R HA -0.167 4.173 4.340 -0.001 0.000 0.237 50 R C 1.553 177.836 176.300 -0.029 0.000 1.137 50 R CA 1.818 58.015 56.100 0.162 0.000 0.951 50 R CB -0.353 30.121 30.300 0.290 0.000 0.851 50 R HN 0.522 nan 8.270 nan 0.000 0.434 51 D N -0.227 120.104 120.400 -0.114 0.000 2.117 51 D HA -0.133 4.507 4.640 -0.001 0.000 0.197 51 D C 1.912 178.074 176.300 -0.230 0.000 0.987 51 D CA 1.010 54.904 54.000 -0.176 0.000 0.829 51 D CB -0.186 40.505 40.800 -0.182 0.000 0.961 51 D HN 0.090 nan 8.370 nan 0.000 0.460 52 V N 0.722 120.414 119.914 -0.371 0.000 2.407 52 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 52 V C 2.596 178.590 176.094 -0.165 0.000 1.055 52 V CA 0.922 63.015 62.300 -0.345 0.000 1.049 52 V CB -0.233 31.281 31.823 -0.516 0.000 0.662 52 V HN 0.054 nan 8.190 nan 0.000 0.455 53 V N -0.603 119.242 119.914 -0.115 0.000 2.270 53 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 53 V C 2.314 178.402 176.094 -0.011 0.000 1.043 53 V CA 2.040 64.317 62.300 -0.039 0.000 1.014 53 V CB -0.459 31.369 31.823 0.008 0.000 0.645 53 V HN 0.453 nan 8.190 nan 0.000 0.447 54 L N -0.898 120.322 121.223 -0.006 0.000 2.089 54 L HA -0.294 4.045 4.340 -0.001 0.000 0.213 54 L C 2.465 179.381 176.870 0.077 0.000 1.079 54 L CA 1.967 56.829 54.840 0.037 0.000 0.758 54 L CB -0.227 41.838 42.059 0.010 0.000 0.891 54 L HN 0.317 nan 8.230 nan 0.000 0.433 55 M N -1.238 118.384 119.600 0.038 0.000 2.086 55 M HA -0.251 4.228 4.480 -0.001 0.000 0.261 55 M C 2.331 178.669 176.300 0.063 0.000 1.067 55 M CA 1.713 57.059 55.300 0.077 0.000 1.116 55 M CB -0.368 32.241 32.600 0.014 0.000 1.348 55 M HN 0.054 nan 8.290 nan 0.000 0.407 56 K N 0.952 121.365 120.400 0.022 0.000 2.097 56 K HA -0.067 4.252 4.320 -0.001 0.000 0.206 56 K C 1.766 178.380 176.600 0.025 0.000 1.049 56 K CA 1.722 58.018 56.287 0.015 0.000 0.933 56 K CB -0.415 32.083 32.500 -0.004 0.000 0.717 56 K HN 0.268 nan 8.250 nan 0.000 0.442 57 A N -0.222 122.619 122.820 0.034 0.000 1.972 57 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 57 A C 1.939 179.551 177.584 0.047 0.000 1.169 57 A CA 1.511 53.570 52.037 0.036 0.000 0.635 57 A CB -0.269 18.759 19.000 0.045 0.000 0.810 57 A HN 0.147 nan 8.150 nan 0.000 0.446 58 V N -0.761 119.198 119.914 0.075 0.000 3.421 58 V HA 0.376 4.496 4.120 -0.001 0.000 0.316 58 V C 1.515 177.648 176.094 0.064 0.000 1.347 58 V CA 0.997 63.343 62.300 0.077 0.000 1.183 58 V CB -0.526 31.382 31.823 0.141 0.000 1.092 58 V HN 1.038 nan 8.190 nan 0.000 0.433 59 G N 0.715 109.546 108.800 0.052 0.000 2.195 59 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.246 59 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.246 59 G C 0.010 174.948 174.900 0.064 0.000 0.984 59 G CA 0.160 45.288 45.100 0.047 0.000 0.633 59 G HN 0.446 nan 8.290 nan 0.000 0.525 60 I N 1.328 121.946 120.570 0.080 0.000 2.612 60 I HA 0.397 4.567 4.170 -0.001 0.000 0.295 60 I C -0.093 176.048 176.117 0.040 0.000 1.011 60 I CA -0.874 60.474 61.300 0.079 0.000 1.326 60 I CB 1.055 39.106 38.000 0.085 0.000 1.427 60 I HN -0.003 nan 8.210 nan 0.000 0.537 61 N N 5.977 124.695 118.700 0.030 0.000 2.621 61 N HA 0.340 5.079 4.740 -0.001 0.000 0.237 61 N C -2.586 172.927 175.510 0.005 0.000 0.997 61 N CA -1.395 51.666 53.050 0.018 0.000 0.918 61 N CB 1.010 39.511 38.487 0.023 0.000 1.122 61 N HN 0.301 nan 8.380 nan 0.000 0.510 62 P HA 0.285 nan 4.420 nan 0.000 0.284 62 P C -0.644 176.657 177.300 0.002 0.000 1.258 62 P CA -0.493 62.596 63.100 -0.018 0.000 0.824 62 P CB 1.888 33.559 31.700 -0.048 0.000 1.038 63 V N 3.062 122.981 119.914 0.009 0.000 2.462 63 V HA 0.136 4.255 4.120 -0.001 0.000 0.288 63 V C 0.144 176.264 176.094 0.044 0.000 1.020 63 V CA -0.701 61.615 62.300 0.026 0.000 0.857 63 V CB 1.960 33.797 31.823 0.023 0.000 1.013 63 V HN 0.269 nan 8.190 nan 0.000 0.431 64 V N 5.954 125.906 119.914 0.064 0.000 2.546 64 V HA 0.525 4.644 4.120 -0.001 0.000 0.284 64 V C 0.025 176.170 176.094 0.084 0.000 1.050 64 V CA -0.353 62.018 62.300 0.118 0.000 0.981 64 V CB 1.686 33.615 31.823 0.176 0.000 0.990 64 V HN 0.547 nan 8.190 nan 0.000 0.474 65 V N 4.690 124.653 119.914 0.081 0.000 2.656 65 V HA 0.635 4.755 4.120 -0.001 0.000 0.307 65 V C -0.639 175.472 176.094 0.028 0.000 1.051 65 V CA -0.602 61.683 62.300 -0.025 0.000 0.893 65 V CB 1.969 33.777 31.823 -0.024 0.000 0.999 65 V HN 1.195 nan 8.190 nan 0.000 0.426 66 H N 1.518 120.621 119.070 0.054 0.000 2.946 66 H HA 0.910 5.466 4.556 -0.001 0.000 0.365 66 H C -0.051 175.301 175.328 0.040 0.000 1.197 66 H CA -0.224 55.858 56.048 0.056 0.000 1.131 66 H CB 1.644 31.435 29.762 0.048 0.000 1.849 66 H HN 0.741 nan 8.280 nan 0.000 0.555 67 G N -1.288 107.689 108.800 0.294 0.000 2.857 67 G HA2 0.476 4.436 3.960 -0.001 0.000 0.217 67 G HA3 0.476 4.436 3.960 -0.001 0.000 0.217 67 G C 0.260 175.317 174.900 0.262 0.000 1.357 67 G CA -0.652 44.575 45.100 0.210 0.000 1.033 67 G HN 0.931 nan 8.290 nan 0.000 0.571 68 G N -2.228 106.653 108.800 0.136 0.000 2.831 68 G HA2 0.459 4.419 3.960 -0.001 0.000 0.200 68 G HA3 0.459 4.419 3.960 -0.001 0.000 0.200 68 G C 1.262 176.188 174.900 0.042 0.000 1.130 68 G CA 1.317 46.468 45.100 0.085 0.000 0.678 68 G HN 1.979 nan 8.290 nan 0.000 0.795 69 G N 1.618 110.448 108.800 0.050 0.000 2.815 69 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.326 69 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.326 69 G C -0.138 174.780 174.900 0.031 0.000 1.191 69 G CA 1.422 46.539 45.100 0.028 0.000 0.965 69 G HN 0.540 nan 8.290 nan 0.000 0.564 70 P HA 0.006 nan 4.420 nan 0.000 0.214 70 P C 1.853 179.164 177.300 0.018 0.000 1.162 70 P CA 2.099 65.205 63.100 0.010 0.000 0.879 70 P CB -0.334 31.363 31.700 -0.005 0.000 0.786 71 Q N -0.575 119.232 119.800 0.012 0.000 2.124 71 Q HA -0.092 4.248 4.340 -0.001 0.000 0.202 71 Q C 2.308 178.320 176.000 0.020 0.000 0.977 71 Q CA 1.166 56.975 55.803 0.011 0.000 0.850 71 Q CB -0.786 27.952 28.738 0.001 0.000 0.901 71 Q HN 0.253 nan 8.270 nan 0.000 0.429 72 I N -0.010 120.579 120.570 0.032 0.000 2.361 72 I HA -0.207 3.962 4.170 -0.001 0.000 0.251 72 I C 2.087 178.228 176.117 0.039 0.000 1.133 72 I CA 1.176 62.499 61.300 0.039 0.000 1.413 72 I CB -0.332 37.704 38.000 0.060 0.000 1.073 72 I HN 0.321 nan 8.210 nan 0.000 0.424 73 G N -0.259 108.572 108.800 0.051 0.000 2.494 73 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.216 73 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.216 73 G C 1.208 176.128 174.900 0.032 0.000 1.140 73 G CA 0.302 45.434 45.100 0.054 0.000 0.801 73 G HN 0.247 nan 8.290 nan 0.000 0.536 74 D N 0.549 120.963 120.400 0.024 0.000 2.084 74 D HA -0.083 4.557 4.640 -0.001 0.000 0.196 74 D C 2.407 178.713 176.300 0.010 0.000 0.985 74 D CA 0.470 54.479 54.000 0.015 0.000 0.826 74 D CB -0.415 40.391 40.800 0.010 0.000 0.978 74 D HN 0.169 nan 8.370 nan 0.000 0.456 75 L N 0.746 121.974 121.223 0.008 0.000 2.012 75 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 75 L C 2.154 179.024 176.870 -0.001 0.000 1.073 75 L CA 1.217 56.059 54.840 0.002 0.000 0.748 75 L CB -0.607 41.453 42.059 0.001 0.000 0.891 75 L HN 0.005 nan 8.230 nan 0.000 0.431 76 L N -0.340 120.884 121.223 0.001 0.000 2.081 76 L HA -0.264 4.076 4.340 -0.001 0.000 0.212 76 L C 2.526 179.393 176.870 -0.006 0.000 1.080 76 L CA 1.702 56.538 54.840 -0.006 0.000 0.754 76 L CB -1.194 40.862 42.059 -0.006 0.000 0.893 76 L HN 0.392 nan 8.230 nan 0.000 0.433 77 K N -0.581 119.820 120.400 0.002 0.000 1.973 77 K HA -0.168 4.152 4.320 -0.001 0.000 0.212 77 K C 2.189 178.788 176.600 -0.002 0.000 1.047 77 K CA 1.300 57.589 56.287 0.002 0.000 0.937 77 K CB -0.069 32.437 32.500 0.009 0.000 0.721 77 K HN 0.144 nan 8.250 nan 0.000 0.440 78 R N 0.390 120.889 120.500 -0.001 0.000 2.140 78 R HA -0.179 4.161 4.340 -0.001 0.000 0.250 78 R C 2.244 178.540 176.300 -0.007 0.000 1.150 78 R CA 1.690 57.788 56.100 -0.003 0.000 0.966 78 R CB -0.468 29.830 30.300 -0.003 0.000 0.869 78 R HN 0.278 nan 8.270 nan 0.000 0.445 79 L N 0.262 121.480 121.223 -0.009 0.000 2.554 79 L HA 0.039 4.378 4.340 -0.001 0.000 0.226 79 L C 0.445 177.306 176.870 -0.015 0.000 1.137 79 L CA 0.080 54.913 54.840 -0.013 0.000 0.863 79 L CB 0.115 42.165 42.059 -0.015 0.000 0.985 79 L HN 0.125 nan 8.230 nan 0.000 0.451 80 S N 0.546 116.238 115.700 -0.015 0.000 3.783 80 S HA -0.144 4.325 4.470 -0.001 0.000 0.360 80 S C -0.026 174.559 174.600 -0.026 0.000 1.006 80 S CA 0.315 58.505 58.200 -0.017 0.000 1.115 80 S CB -1.206 61.985 63.200 -0.014 0.000 0.893 80 S HN 0.290 nan 8.310 nan 0.000 0.475 81 I N 1.086 121.638 120.570 -0.031 0.000 2.406 81 I HA 0.415 4.585 4.170 -0.001 0.000 0.290 81 I C 0.211 176.295 176.117 -0.056 0.000 0.999 81 I CA -0.532 60.741 61.300 -0.045 0.000 1.124 81 I CB 1.781 39.755 38.000 -0.043 0.000 1.289 81 I HN 0.263 nan 8.210 nan 0.000 0.441 82 E N 4.145 124.292 120.200 -0.088 0.000 2.248 82 E HA 0.518 4.868 4.350 -0.001 0.000 0.272 82 E C -1.101 175.400 176.600 -0.166 0.000 1.008 82 E CA -0.330 55.999 56.400 -0.118 0.000 0.856 82 E CB 1.518 31.116 29.700 -0.170 0.000 1.120 82 E HN 0.496 nan 8.360 nan 0.000 0.397 83 S N 1.600 117.217 115.700 -0.139 0.000 2.526 83 S HA 0.452 4.921 4.470 -0.001 0.000 0.293 83 S C -1.649 172.907 174.600 -0.073 0.000 1.092 83 S CA -0.529 57.558 58.200 -0.188 0.000 0.980 83 S CB 0.767 63.853 63.200 -0.190 0.000 1.048 83 S HN 0.541 nan 8.310 nan 0.000 0.483 84 H N 1.101 119.979 119.070 -0.319 0.000 2.806 84 H HA 0.509 5.065 4.556 -0.001 0.000 0.367 84 H C -1.513 173.590 175.328 -0.374 0.000 1.136 84 H CA -0.756 55.188 56.048 -0.174 0.000 1.178 84 H CB 1.444 31.172 29.762 -0.057 0.000 1.718 84 H HN 0.401 nan 8.280 nan 0.000 0.540 85 F N 1.973 121.991 119.950 0.112 0.000 2.561 85 F HA 0.516 5.043 4.527 -0.001 0.000 0.321 85 F C -0.207 175.614 175.800 0.034 0.000 1.065 85 F CA -0.895 57.145 58.000 0.066 0.000 0.934 85 F CB 1.429 40.459 39.000 0.050 0.000 1.215 85 F HN 0.214 nan 8.300 nan 0.000 0.471 86 I N 1.964 122.659 120.570 0.210 0.000 2.439 86 I HA 0.239 4.409 4.170 -0.001 0.000 0.285 86 I C -0.915 175.272 176.117 0.117 0.000 1.021 86 I CA -0.628 60.746 61.300 0.124 0.000 1.091 86 I CB 1.591 39.636 38.000 0.075 0.000 1.242 86 I HN 0.577 nan 8.210 nan 0.000 0.439 87 D N 5.147 125.609 120.400 0.103 0.000 2.772 87 D HA -0.181 4.458 4.640 -0.001 0.000 0.233 87 D C 1.037 177.387 176.300 0.083 0.000 1.143 87 D CA 1.854 55.906 54.000 0.086 0.000 0.700 87 D CB -0.936 39.902 40.800 0.063 0.000 1.076 87 D HN 1.150 nan 8.370 nan 0.000 0.430 88 G N -1.391 107.471 108.800 0.103 0.000 2.136 88 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.242 88 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.242 88 G C 0.072 175.061 174.900 0.148 0.000 0.989 88 G CA 0.474 45.624 45.100 0.083 0.000 0.682 88 G HN 0.324 nan 8.290 nan 0.000 0.522 89 M N 0.233 119.959 119.600 0.211 0.000 2.263 89 M HA 0.401 4.880 4.480 -0.001 0.000 0.295 89 M C 0.365 176.794 176.300 0.215 0.000 1.028 89 M CA -1.002 54.412 55.300 0.190 0.000 0.921 89 M CB 1.783 34.446 32.600 0.105 0.000 1.601 89 M HN 0.462 nan 8.290 nan 0.000 0.440 90 R N 1.237 121.824 120.500 0.144 0.000 2.490 90 R HA 0.589 4.929 4.340 -0.001 0.000 0.280 90 R C -0.930 175.289 176.300 -0.135 0.000 1.077 90 R CA -0.624 55.320 56.100 -0.260 0.000 1.065 90 R CB 0.515 30.488 30.300 -0.546 0.000 1.003 90 R HN 0.425 nan 8.270 nan 0.000 0.470 91 V N 3.775 123.589 119.914 -0.167 0.000 2.403 91 V HA 0.056 4.175 4.120 -0.001 0.000 0.265 91 V C -0.029 176.024 176.094 -0.069 0.000 1.034 91 V CA 0.242 62.502 62.300 -0.066 0.000 1.036 91 V CB 0.817 32.622 31.823 -0.030 0.000 1.032 91 V HN 0.845 nan 8.190 nan 0.000 0.478 92 T N 5.058 119.609 114.554 -0.006 0.000 3.029 92 T HA 0.257 4.607 4.350 -0.001 0.000 0.346 92 T C -0.009 174.768 174.700 0.129 0.000 1.211 92 T CA -0.688 61.436 62.100 0.040 0.000 1.009 92 T CB 0.088 69.003 68.868 0.078 0.000 1.084 92 T HN 0.867 nan 8.240 nan 0.000 0.536 93 D N 2.052 122.502 120.400 0.084 0.000 2.411 93 D HA 0.395 5.034 4.640 -0.001 0.000 0.251 93 D C 1.525 177.922 176.300 0.161 0.000 1.201 93 D CA -0.748 53.335 54.000 0.139 0.000 0.996 93 D CB 0.530 41.355 40.800 0.043 0.000 1.101 93 D HN 0.278 nan 8.370 nan 0.000 0.504 94 A N 0.569 123.480 122.820 0.151 0.000 1.903 94 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 94 A C 2.216 179.755 177.584 -0.074 0.000 1.191 94 A CA 3.216 55.228 52.037 -0.043 0.000 0.638 94 A CB -1.416 17.583 19.000 -0.001 0.000 0.823 94 A HN 0.765 nan 8.150 nan 0.000 0.451 95 A N -1.644 121.156 122.820 -0.034 0.000 1.933 95 A HA -0.048 4.271 4.320 -0.001 0.000 0.218 95 A C 2.300 179.857 177.584 -0.044 0.000 1.175 95 A CA 2.253 54.266 52.037 -0.041 0.000 0.628 95 A CB -1.110 17.872 19.000 -0.030 0.000 0.814 95 A HN 0.454 nan 8.150 nan 0.000 0.444 96 T N -0.464 114.068 114.554 -0.036 0.000 2.770 96 T HA -0.137 4.213 4.350 -0.001 0.000 0.263 96 T C 1.919 176.595 174.700 -0.039 0.000 1.039 96 T CA 1.790 63.868 62.100 -0.037 0.000 1.142 96 T CB -0.268 68.576 68.868 -0.039 0.000 0.868 96 T HN 0.440 nan 8.240 nan 0.000 0.435 97 M N 1.909 121.478 119.600 -0.053 0.000 2.195 97 M HA -0.112 4.368 4.480 -0.001 0.000 0.260 97 M C 1.275 177.524 176.300 -0.084 0.000 1.066 97 M CA 1.491 56.743 55.300 -0.079 0.000 1.089 97 M CB -0.661 31.826 32.600 -0.189 0.000 1.377 97 M HN -0.015 nan 8.290 nan 0.000 0.411 98 D N -0.755 119.594 120.400 -0.086 0.000 2.097 98 D HA -0.105 4.535 4.640 -0.001 0.000 0.197 98 D C 2.149 178.423 176.300 -0.042 0.000 0.984 98 D CA 1.573 55.531 54.000 -0.069 0.000 0.826 98 D CB -0.402 40.359 40.800 -0.065 0.000 0.973 98 D HN 0.281 nan 8.370 nan 0.000 0.460 99 V N 0.685 120.578 119.914 -0.034 0.000 2.295 99 V HA -0.211 3.909 4.120 -0.001 0.000 0.246 99 V C 2.672 178.761 176.094 -0.008 0.000 1.049 99 V CA 1.094 63.383 62.300 -0.019 0.000 1.024 99 V CB -0.499 31.313 31.823 -0.018 0.000 0.648 99 V HN 0.051 nan 8.190 nan 0.000 0.447 100 V N 0.065 119.975 119.914 -0.007 0.000 2.332 100 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 100 V C 2.459 178.562 176.094 0.015 0.000 1.055 100 V CA 2.441 64.748 62.300 0.012 0.000 1.038 100 V CB -0.601 31.231 31.823 0.016 0.000 0.651 100 V HN 0.718 nan 8.190 nan 0.000 0.450 101 E N -0.599 119.599 120.200 -0.003 0.000 2.150 101 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 101 E C 2.202 178.804 176.600 0.003 0.000 0.985 101 E CA 1.298 57.697 56.400 -0.003 0.000 0.814 101 E CB -0.093 29.590 29.700 -0.028 0.000 0.752 101 E HN 0.584 nan 8.360 nan 0.000 0.466 102 M N -0.197 119.401 119.600 -0.003 0.000 2.216 102 M HA -0.079 4.401 4.480 -0.001 0.000 0.264 102 M C 2.009 178.312 176.300 0.007 0.000 1.080 102 M CA 0.938 56.236 55.300 -0.003 0.000 1.153 102 M CB 0.196 32.789 32.600 -0.011 0.000 1.356 102 M HN 0.106 nan 8.290 nan 0.000 0.432 103 V N 1.195 121.115 119.914 0.010 0.000 2.307 103 V HA -0.276 3.844 4.120 -0.001 0.000 0.245 103 V C 2.393 178.503 176.094 0.027 0.000 1.045 103 V CA 1.533 63.841 62.300 0.013 0.000 1.024 103 V CB -0.643 31.188 31.823 0.014 0.000 0.651 103 V HN 0.499 nan 8.190 nan 0.000 0.449 104 L N 0.129 121.385 121.223 0.055 0.000 2.056 104 L HA -0.068 4.272 4.340 -0.001 0.000 0.207 104 L C 2.420 179.372 176.870 0.136 0.000 1.078 104 L CA 1.850 56.760 54.840 0.117 0.000 0.749 104 L CB -0.852 41.295 42.059 0.147 0.000 0.901 104 L HN 0.498 nan 8.230 nan 0.000 0.433 105 G N -1.673 107.177 108.800 0.083 0.000 2.744 105 G HA2 0.032 3.992 3.960 -0.001 0.000 0.211 105 G HA3 0.032 3.992 3.960 -0.001 0.000 0.211 105 G C 1.359 176.282 174.900 0.039 0.000 1.146 105 G CA 0.586 45.730 45.100 0.072 0.000 0.787 105 G HN 0.465 nan 8.290 nan 0.000 0.534 106 G N -0.892 107.920 108.800 0.021 0.000 2.850 106 G HA2 0.183 4.143 3.960 -0.001 0.000 0.211 106 G HA3 0.183 4.143 3.960 -0.001 0.000 0.211 106 G C 1.212 176.110 174.900 -0.004 0.000 1.124 106 G CA 0.675 45.779 45.100 0.006 0.000 0.769 106 G HN 0.412 nan 8.290 nan 0.000 0.535 107 Q N -0.380 119.415 119.800 -0.008 0.000 2.619 107 Q HA 0.119 4.459 4.340 -0.001 0.000 0.195 107 Q C 2.487 178.457 176.000 -0.050 0.000 0.910 107 Q CA 0.383 56.172 55.803 -0.022 0.000 0.862 107 Q CB 0.093 28.821 28.738 -0.017 0.000 1.123 107 Q HN 0.076 nan 8.270 nan 0.000 0.636 108 V N 2.317 122.188 119.914 -0.071 0.000 2.252 108 V HA -0.318 3.802 4.120 -0.001 0.000 0.249 108 V C 2.153 178.095 176.094 -0.254 0.000 1.056 108 V CA 2.411 64.613 62.300 -0.164 0.000 1.022 108 V CB -1.058 30.643 31.823 -0.204 0.000 0.641 108 V HN 0.498 nan 8.190 nan 0.000 0.445 109 N N 0.031 118.626 118.700 -0.176 0.000 2.084 109 N HA -0.187 4.553 4.740 -0.001 0.000 0.190 109 N C 1.734 177.225 175.510 -0.031 0.000 1.030 109 N CA 1.221 54.237 53.050 -0.056 0.000 0.849 109 N CB -0.075 38.539 38.487 0.211 0.000 1.012 109 N HN 0.245 nan 8.380 nan 0.000 0.423 110 K N 0.134 120.519 120.400 -0.025 0.000 2.366 110 K HA -0.074 4.246 4.320 -0.001 0.000 0.198 110 K C 1.047 177.626 176.600 -0.036 0.000 1.044 110 K CA 0.744 57.019 56.287 -0.019 0.000 0.973 110 K CB -0.240 32.253 32.500 -0.012 0.000 0.767 110 K HN 0.456 nan 8.250 nan 0.000 0.475 111 D N 0.791 121.154 120.400 -0.060 0.000 2.194 111 D HA -0.032 4.608 4.640 -0.001 0.000 0.204 111 D C 1.762 178.018 176.300 -0.074 0.000 0.964 111 D CA 0.598 54.562 54.000 -0.061 0.000 0.846 111 D CB 0.125 40.887 40.800 -0.063 0.000 0.962 111 D HN 0.090 nan 8.370 nan 0.000 0.490 112 I N -0.244 120.267 120.570 -0.099 0.000 2.233 112 I HA -0.173 3.996 4.170 -0.001 0.000 0.243 112 I C 2.402 178.486 176.117 -0.055 0.000 1.093 112 I CA 0.330 61.574 61.300 -0.094 0.000 1.380 112 I CB -0.122 37.812 38.000 -0.110 0.000 1.067 112 I HN -0.053 nan 8.210 nan 0.000 0.413 113 V N 1.411 121.307 119.914 -0.028 0.000 2.317 113 V HA -0.359 3.761 4.120 -0.001 0.000 0.251 113 V C 2.220 178.302 176.094 -0.020 0.000 1.065 113 V CA 2.471 64.765 62.300 -0.009 0.000 1.049 113 V CB -0.845 30.978 31.823 0.001 0.000 0.651 113 V HN 0.481 nan 8.190 nan 0.000 0.450 114 N N -0.669 118.014 118.700 -0.030 0.000 2.270 114 N HA -0.088 4.652 4.740 -0.001 0.000 0.181 114 N C 1.436 176.916 175.510 -0.049 0.000 1.016 114 N CA 0.861 53.896 53.050 -0.026 0.000 0.870 114 N CB -0.173 38.301 38.487 -0.021 0.000 0.979 114 N HN 0.250 nan 8.380 nan 0.000 0.431 115 L N 0.707 121.873 121.223 -0.095 0.000 2.093 115 L HA 0.070 4.410 4.340 -0.001 0.000 0.208 115 L C 1.936 178.638 176.870 -0.280 0.000 1.085 115 L CA 1.083 55.803 54.840 -0.200 0.000 0.755 115 L CB -0.707 41.225 42.059 -0.211 0.000 0.904 115 L HN 0.266 nan 8.230 nan 0.000 0.435 116 I N -0.492 119.981 120.570 -0.162 0.000 2.252 116 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 116 I C 1.750 177.853 176.117 -0.025 0.000 1.102 116 I CA 0.991 62.224 61.300 -0.112 0.000 1.385 116 I CB -0.225 37.734 38.000 -0.069 0.000 1.064 116 I HN 0.315 nan 8.210 nan 0.000 0.414 117 N N 0.530 119.228 118.700 -0.004 0.000 2.396 117 N HA -0.066 4.674 4.740 -0.001 0.000 0.180 117 N C 1.738 177.287 175.510 0.066 0.000 1.028 117 N CA 0.707 53.779 53.050 0.037 0.000 0.893 117 N CB -0.116 38.392 38.487 0.035 0.000 0.967 117 N HN 0.214 nan 8.380 nan 0.000 0.440 118 R N -0.356 120.193 120.500 0.082 0.000 2.153 118 R HA 0.026 4.366 4.340 -0.001 0.000 0.218 118 R C 0.343 176.828 176.300 0.308 0.000 1.072 118 R CA 0.771 56.972 56.100 0.168 0.000 0.990 118 R CB -0.159 30.249 30.300 0.181 0.000 0.889 118 R HN 0.398 nan 8.270 nan 0.000 0.452 119 H N -0.999 118.068 119.070 -0.006 0.000 2.538 119 H HA 0.217 4.772 4.556 -0.001 0.000 0.286 119 H C 1.248 176.570 175.328 -0.010 0.000 1.035 119 H CA 0.348 56.389 56.048 -0.011 0.000 1.169 119 H CB 0.417 30.166 29.762 -0.022 0.000 1.417 119 H HN 0.471 nan 8.280 nan 0.000 0.567 120 G N -0.815 108.048 108.800 0.104 0.000 2.232 120 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.226 120 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.226 120 G C 1.045 175.970 174.900 0.041 0.000 0.996 120 G CA 0.027 45.159 45.100 0.053 0.000 0.626 120 G HN 0.779 nan 8.290 nan 0.000 0.509 121 G N -0.338 108.489 108.800 0.046 0.000 2.570 121 G HA2 0.487 4.447 3.960 -0.001 0.000 0.276 121 G HA3 0.487 4.447 3.960 -0.001 0.000 0.276 121 G C 0.163 175.091 174.900 0.048 0.000 1.346 121 G CA 0.890 46.007 45.100 0.030 0.000 1.034 121 G HN 1.268 nan 8.290 nan 0.000 0.512 122 S N -0.929 114.813 115.700 0.070 0.000 2.496 122 S HA 0.604 5.074 4.470 -0.001 0.000 0.221 122 S C -0.050 174.686 174.600 0.226 0.000 1.260 122 S CA -0.151 58.142 58.200 0.156 0.000 1.181 122 S CB 0.009 63.301 63.200 0.152 0.000 1.136 122 S HN 1.072 nan 8.310 nan 0.000 0.467 123 A N 3.659 126.562 122.820 0.139 0.000 2.306 123 A HA 0.885 5.204 4.320 -0.001 0.000 0.330 123 A C -0.890 176.720 177.584 0.043 0.000 1.146 123 A CA -0.511 51.586 52.037 0.099 0.000 0.827 123 A CB 0.550 19.578 19.000 0.048 0.000 1.178 123 A HN 0.631 nan 8.150 nan 0.000 0.490 124 I N 1.128 121.701 120.570 0.005 0.000 2.410 124 I HA 0.435 4.605 4.170 -0.001 0.000 0.286 124 I C 0.719 176.824 176.117 -0.020 0.000 1.009 124 I CA -0.335 60.924 61.300 -0.068 0.000 1.111 124 I CB 1.591 39.492 38.000 -0.165 0.000 1.262 124 I HN 0.689 nan 8.210 nan 0.000 0.443 125 G N 7.294 116.086 108.800 -0.012 0.000 2.333 125 G HA2 0.623 4.582 3.960 -0.001 0.000 0.290 125 G HA3 0.623 4.582 3.960 -0.001 0.000 0.290 125 G C -0.672 174.233 174.900 0.009 0.000 1.150 125 G CA -0.169 44.943 45.100 0.020 0.000 0.895 125 G HN 0.463 nan 8.290 nan 0.000 0.444 126 L N 1.342 122.576 121.223 0.019 0.000 2.376 126 L HA 0.776 5.115 4.340 -0.001 0.000 0.258 126 L C 0.455 177.328 176.870 0.006 0.000 1.013 126 L CA -0.958 53.884 54.840 0.003 0.000 0.822 126 L CB 2.899 44.952 42.059 -0.010 0.000 1.388 126 L HN 0.718 nan 8.230 nan 0.000 0.413 127 T N -3.016 111.539 114.554 0.001 0.000 2.831 127 T HA 0.403 4.752 4.350 -0.001 0.000 0.287 127 T C 0.944 175.643 174.700 -0.002 0.000 1.070 127 T CA -0.002 62.096 62.100 -0.002 0.000 1.010 127 T CB 1.395 70.269 68.868 0.008 0.000 1.264 127 T HN 0.633 nan 8.240 nan 0.000 0.532 128 G N 0.476 109.277 108.800 0.003 0.000 2.450 128 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.220 128 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.220 128 G C 1.339 176.247 174.900 0.012 0.000 1.130 128 G CA 0.532 45.639 45.100 0.012 0.000 0.760 128 G HN 0.717 nan 8.290 nan 0.000 0.557 129 K N 0.893 121.297 120.400 0.007 0.000 2.097 129 K HA -0.025 4.294 4.320 -0.001 0.000 0.205 129 K C 0.197 176.796 176.600 -0.001 0.000 1.050 129 K CA 0.335 56.623 56.287 0.002 0.000 0.938 129 K CB -0.238 32.259 32.500 -0.005 0.000 0.718 129 K HN 0.234 nan 8.250 nan 0.000 0.442 130 D N 1.662 122.059 120.400 -0.004 0.000 2.402 130 D HA 0.050 4.690 4.640 -0.001 0.000 0.268 130 D C 0.447 176.743 176.300 -0.007 0.000 1.294 130 D CA 0.606 54.601 54.000 -0.009 0.000 0.945 130 D CB 0.336 41.128 40.800 -0.014 0.000 1.112 130 D HN 0.206 nan 8.370 nan 0.000 0.517 131 A N 4.356 127.172 122.820 -0.006 0.000 2.832 131 A HA -0.314 4.006 4.320 -0.001 0.000 0.280 131 A C 0.787 178.373 177.584 0.002 0.000 1.464 131 A CA 1.165 53.200 52.037 -0.003 0.000 0.804 131 A CB -1.948 17.049 19.000 -0.005 0.000 1.020 131 A HN 0.760 nan 8.150 nan 0.000 0.563 132 E N -3.197 117.006 120.200 0.005 0.000 2.269 132 E HA -0.318 4.031 4.350 -0.001 0.000 0.223 132 E C 0.639 177.246 176.600 0.011 0.000 1.244 132 E CA 0.598 57.005 56.400 0.011 0.000 0.713 132 E CB -1.780 27.928 29.700 0.014 0.000 1.178 132 E HN 1.312 nan 8.360 nan 0.000 0.370 133 L N 0.171 121.398 121.223 0.007 0.000 2.043 133 L HA -0.096 4.244 4.340 -0.001 0.000 0.212 133 L C 1.101 177.976 176.870 0.009 0.000 1.075 133 L CA 2.051 56.894 54.840 0.005 0.000 0.752 133 L CB 0.193 42.252 42.059 0.000 0.000 0.891 133 L HN 0.377 nan 8.230 nan 0.000 0.432 134 I N 1.006 121.585 120.570 0.014 0.000 2.537 134 I HA 0.244 4.414 4.170 -0.001 0.000 0.276 134 I C -0.182 175.955 176.117 0.033 0.000 1.063 134 I CA -0.463 60.848 61.300 0.019 0.000 1.144 134 I CB 0.788 38.797 38.000 0.016 0.000 1.252 134 I HN 0.094 nan 8.210 nan 0.000 0.480 135 R N 3.895 124.412 120.500 0.030 0.000 2.539 135 R HA 0.739 5.078 4.340 -0.001 0.000 0.275 135 R C -0.152 176.170 176.300 0.036 0.000 1.077 135 R CA -0.241 55.884 56.100 0.041 0.000 1.097 135 R CB 1.378 31.696 30.300 0.029 0.000 1.018 135 R HN 0.727 nan 8.270 nan 0.000 0.483 136 A N 2.516 125.370 122.820 0.056 0.000 2.512 136 A HA 0.255 4.574 4.320 -0.001 0.000 0.294 136 A C -0.993 176.526 177.584 -0.108 0.000 1.054 136 A CA -1.066 50.962 52.037 -0.016 0.000 0.756 136 A CB 1.006 19.999 19.000 -0.012 0.000 1.293 136 A HN 0.760 nan 8.150 nan 0.000 0.395 137 K N 2.092 122.388 120.400 -0.174 0.000 2.107 137 K HA 0.417 4.737 4.320 -0.001 0.000 0.251 137 K C -0.020 176.231 176.600 -0.581 0.000 1.012 137 K CA -0.566 55.579 56.287 -0.236 0.000 0.920 137 K CB 1.026 33.455 32.500 -0.119 0.000 1.033 137 K HN 0.638 nan 8.250 nan 0.000 0.478 138 K N 1.613 121.642 120.400 -0.618 0.000 2.382 138 K HA 0.011 4.331 4.320 -0.001 0.000 0.275 138 K C -0.423 175.995 176.600 -0.303 0.000 1.009 138 K CA -0.468 55.432 56.287 -0.646 0.000 0.970 138 K CB 0.408 32.809 32.500 -0.165 0.000 0.934 138 K HN 0.588 nan 8.250 nan 0.000 0.479 139 L N 4.031 125.112 121.223 -0.236 0.000 2.281 139 L HA 0.229 4.569 4.340 -0.001 0.000 0.285 139 L C -0.814 176.015 176.870 -0.068 0.000 1.074 139 L CA 0.224 54.990 54.840 -0.123 0.000 0.817 139 L CB 1.149 43.155 42.059 -0.088 0.000 1.168 139 L HN 0.623 nan 8.230 nan 0.000 0.434 140 T N 4.533 119.056 114.554 -0.052 0.000 2.723 140 T HA 0.419 4.769 4.350 -0.001 0.000 0.297 140 T C 0.379 175.067 174.700 -0.020 0.000 0.925 140 T CA -0.533 61.549 62.100 -0.031 0.000 1.030 140 T CB 0.578 69.430 68.868 -0.026 0.000 0.905 140 T HN 0.419 nan 8.240 nan 0.000 0.502 141 V N 3.221 123.128 119.914 -0.012 0.000 3.262 141 V HA 0.716 4.835 4.120 -0.001 0.000 0.313 141 V C 0.682 176.776 176.094 -0.001 0.000 1.070 141 V CA -0.494 61.804 62.300 -0.003 0.000 1.049 141 V CB 1.970 33.796 31.823 0.005 0.000 1.157 141 V HN 0.996 nan 8.190 nan 0.000 0.454 142 T N 1.065 115.621 114.554 0.004 0.000 2.840 142 T HA 0.693 5.043 4.350 -0.001 0.000 0.317 142 T C -1.074 173.630 174.700 0.008 0.000 1.401 142 T CA -0.765 61.337 62.100 0.004 0.000 1.028 142 T CB 2.130 70.999 68.868 0.002 0.000 1.317 142 T HN 0.829 nan 8.240 nan 0.000 0.495 143 R N 0.572 121.076 120.500 0.006 0.000 2.870 143 R HA 0.890 5.230 4.340 -0.001 0.000 0.262 143 R C -1.219 175.084 176.300 0.005 0.000 1.112 143 R CA -1.087 55.017 56.100 0.007 0.000 0.976 143 R CB 1.341 31.645 30.300 0.007 0.000 1.261 143 R HN 0.522 nan 8.270 nan 0.000 0.453 148 M N 1.442 121.042 119.600 -0.001 0.000 2.385 148 M HA 0.277 4.757 4.480 -0.001 0.000 0.346 148 M C -0.276 176.024 176.300 -0.000 0.000 1.180 148 M CA 0.015 55.315 55.300 -0.001 0.000 1.154 148 M CB 0.618 33.217 32.600 -0.001 0.000 1.251 148 M HN -0.125 nan 8.290 nan 0.000 0.430 149 T N 1.915 116.469 114.554 -0.000 0.000 2.888 149 T HA 0.743 5.093 4.350 -0.001 0.000 0.284 149 T C -0.270 174.430 174.700 0.000 0.000 1.017 149 T CA -0.908 61.192 62.100 0.000 0.000 1.022 149 T CB 2.537 71.405 68.868 0.001 0.000 1.013 149 T HN 0.464 nan 8.240 nan 0.000 0.465 150 K N 1.337 121.737 120.400 0.000 0.000 2.768 150 K HA 0.216 4.536 4.320 -0.001 0.000 0.283 150 K C -3.283 173.317 176.600 0.000 0.000 1.078 150 K CA -1.349 54.938 56.287 0.000 0.000 0.920 150 K CB 1.737 34.237 32.500 0.000 0.000 1.390 150 K HN 0.297 nan 8.250 nan 0.000 0.389 151 P HA -0.043 nan 4.420 nan 0.000 0.258 151 P C -1.155 176.145 177.300 0.000 0.000 1.172 151 P CA 0.535 63.636 63.100 0.000 0.000 0.762 151 P CB 0.328 32.028 31.700 -0.000 0.000 0.764 152 E N 2.957 123.158 120.200 0.001 0.000 2.146 152 E HA 0.341 4.691 4.350 -0.001 0.000 0.282 152 E C -0.094 176.506 176.600 0.001 0.000 0.989 152 E CA -0.403 55.998 56.400 0.001 0.000 0.799 152 E CB 0.840 30.541 29.700 0.001 0.000 1.088 152 E HN 0.391 nan 8.360 nan 0.000 0.397 153 I N 4.435 125.005 120.570 -0.001 0.000 2.342 153 I HA 0.237 4.407 4.170 -0.001 0.000 0.291 153 I C 0.103 176.219 176.117 -0.001 0.000 1.010 153 I CA -0.352 60.947 61.300 -0.002 0.000 1.308 153 I CB 0.648 38.645 38.000 -0.004 0.000 1.400 153 I HN 0.399 nan 8.210 nan 0.000 0.488 154 I N 5.001 125.571 120.570 0.000 0.000 2.797 154 I HA 0.209 4.379 4.170 -0.001 0.000 0.310 154 I C -0.454 175.661 176.117 -0.003 0.000 0.990 154 I CA -0.210 61.091 61.300 0.002 0.000 1.228 154 I CB 1.602 39.607 38.000 0.007 0.000 1.406 154 I HN 0.519 nan 8.210 nan 0.000 0.534 155 D N 3.597 123.995 120.400 -0.004 0.000 2.542 155 D HA 0.334 4.973 4.640 -0.001 0.000 0.252 155 D C 0.168 176.462 176.300 -0.011 0.000 1.222 155 D CA -0.429 53.563 54.000 -0.014 0.000 0.895 155 D CB 0.982 41.768 40.800 -0.023 0.000 1.207 155 D HN 0.414 nan 8.370 nan 0.000 0.558 156 I N 1.056 121.621 120.570 -0.007 0.000 4.018 156 I HA 0.637 4.807 4.170 -0.001 0.000 0.337 156 I C 1.008 177.121 176.117 -0.007 0.000 1.327 156 I CA -0.297 61.004 61.300 0.001 0.000 1.100 156 I CB -0.003 38.008 38.000 0.018 0.000 1.025 156 I HN 0.479 nan 8.210 nan 0.000 0.396 157 G N 1.905 110.683 108.800 -0.038 0.000 2.337 157 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.197 157 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.197 157 G C -0.377 174.471 174.900 -0.087 0.000 1.238 157 G CA -0.422 44.625 45.100 -0.087 0.000 1.119 157 G HN 0.372 nan 8.290 nan 0.000 0.514 158 H N 0.499 119.612 119.070 0.072 0.000 3.262 158 H HA 0.326 4.882 4.556 -0.001 0.000 0.270 158 H C 0.633 176.108 175.328 0.245 0.000 1.431 158 H CA 0.730 56.860 56.048 0.138 0.000 1.237 158 H CB -0.685 29.083 29.762 0.010 0.000 1.443 158 H HN 0.308 nan 8.280 nan 0.000 0.609 159 V N 0.556 120.619 119.914 0.249 0.000 2.509 159 V HA 0.484 4.603 4.120 -0.001 0.000 0.284 159 V C 0.988 177.139 176.094 0.094 0.000 1.047 159 V CA -0.526 61.878 62.300 0.172 0.000 0.952 159 V CB 1.747 33.619 31.823 0.082 0.000 0.988 159 V HN 0.579 nan 8.190 nan 0.000 0.469 160 G N 3.025 111.831 108.800 0.011 0.000 3.140 160 G HA2 0.788 4.748 3.960 -0.001 0.000 0.271 160 G HA3 0.788 4.748 3.960 -0.001 0.000 0.271 160 G C -1.104 173.694 174.900 -0.169 0.000 1.370 160 G CA -0.555 44.376 45.100 -0.281 0.000 1.014 160 G HN 0.814 nan 8.290 nan 0.000 0.541 161 E N -0.808 119.262 120.200 -0.216 0.000 2.287 161 E HA 0.445 4.794 4.350 -0.001 0.000 0.274 161 E C -1.076 175.470 176.600 -0.090 0.000 0.896 161 E CA -0.818 55.514 56.400 -0.114 0.000 0.788 161 E CB 2.033 31.674 29.700 -0.098 0.000 1.244 161 E HN 0.304 nan 8.360 nan 0.000 0.408 162 V N 3.943 123.829 119.914 -0.047 0.000 2.539 162 V HA -0.050 4.069 4.120 -0.001 0.000 0.300 162 V C 1.325 177.403 176.094 -0.027 0.000 1.019 162 V CA 1.466 63.750 62.300 -0.027 0.000 1.160 162 V CB 0.316 32.131 31.823 -0.013 0.000 0.901 162 V HN 0.996 nan 8.190 nan 0.000 0.481 163 T N 0.764 115.306 114.554 -0.020 0.000 2.985 163 T HA 0.490 4.840 4.350 -0.001 0.000 0.254 163 T C 0.585 175.283 174.700 -0.004 0.000 1.021 163 T CA 0.412 62.503 62.100 -0.015 0.000 0.957 163 T CB 0.687 69.545 68.868 -0.017 0.000 1.047 163 T HN 1.106 nan 8.240 nan 0.000 0.511 164 G N -0.053 108.747 108.800 0.001 0.000 2.576 164 G HA2 0.550 4.510 3.960 -0.001 0.000 0.290 164 G HA3 0.550 4.510 3.960 -0.001 0.000 0.290 164 G C -2.264 172.640 174.900 0.007 0.000 1.442 164 G CA -0.559 44.544 45.100 0.005 0.000 0.792 164 G HN 0.329 nan 8.290 nan 0.000 0.491 165 V N 1.027 120.945 119.914 0.007 0.000 2.697 165 V HA 0.359 4.478 4.120 -0.001 0.000 0.300 165 V C -0.809 175.291 176.094 0.009 0.000 1.115 165 V CA -1.232 61.073 62.300 0.008 0.000 0.912 165 V CB 1.937 33.764 31.823 0.006 0.000 1.024 165 V HN 0.779 nan 8.190 nan 0.000 0.431 166 N N 3.369 122.074 118.700 0.009 0.000 2.402 166 N HA 0.063 4.803 4.740 -0.001 0.000 0.259 166 N C 0.777 176.293 175.510 0.010 0.000 1.167 166 N CA 0.419 53.474 53.050 0.009 0.000 0.949 166 N CB 1.744 40.236 38.487 0.008 0.000 1.212 166 N HN 0.707 nan 8.380 nan 0.000 0.493 167 V N 2.800 122.721 119.914 0.012 0.000 3.506 167 V HA 0.296 4.416 4.120 -0.001 0.000 0.263 167 V C 1.732 177.836 176.094 0.017 0.000 1.203 167 V CA 1.312 63.621 62.300 0.015 0.000 1.133 167 V CB -0.235 31.597 31.823 0.015 0.000 0.802 167 V HN 0.479 nan 8.190 nan 0.000 0.459 168 G N 1.090 109.899 108.800 0.015 0.000 2.433 168 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.216 168 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.216 168 G C 1.370 176.282 174.900 0.019 0.000 1.186 168 G CA 1.393 46.502 45.100 0.017 0.000 0.779 168 G HN 0.529 nan 8.290 nan 0.000 0.543 169 L N 0.631 121.863 121.223 0.015 0.000 1.976 169 L HA 0.062 4.401 4.340 -0.001 0.000 0.209 169 L C 2.756 179.639 176.870 0.022 0.000 1.071 169 L CA 1.496 56.344 54.840 0.013 0.000 0.746 169 L CB -0.719 41.342 42.059 0.004 0.000 0.890 169 L HN 0.216 nan 8.230 nan 0.000 0.432 170 L N -0.109 121.126 121.223 0.021 0.000 2.013 170 L HA -0.268 4.071 4.340 -0.001 0.000 0.212 170 L C 2.436 179.330 176.870 0.041 0.000 1.073 170 L CA 1.595 56.452 54.840 0.029 0.000 0.753 170 L CB -0.855 41.218 42.059 0.023 0.000 0.890 170 L HN 0.440 nan 8.230 nan 0.000 0.432 171 N N -0.260 118.461 118.700 0.035 0.000 2.188 171 N HA -0.203 4.536 4.740 -0.001 0.000 0.184 171 N C 1.825 177.365 175.510 0.050 0.000 1.018 171 N CA 1.355 54.428 53.050 0.039 0.000 0.858 171 N CB -0.185 38.320 38.487 0.030 0.000 0.989 171 N HN 0.386 nan 8.380 nan 0.000 0.426 172 M N 0.557 120.188 119.600 0.052 0.000 2.086 172 M HA -0.126 4.354 4.480 -0.001 0.000 0.261 172 M C 1.793 178.160 176.300 0.113 0.000 1.067 172 M CA 1.367 56.706 55.300 0.066 0.000 1.116 172 M CB -0.081 32.550 32.600 0.052 0.000 1.348 172 M HN 0.023 nan 8.290 nan 0.000 0.407 173 L N -0.235 121.061 121.223 0.121 0.000 2.017 173 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 173 L C 2.436 179.457 176.870 0.252 0.000 1.073 173 L CA 0.998 55.971 54.840 0.223 0.000 0.745 173 L CB -0.799 41.331 42.059 0.118 0.000 0.894 173 L HN 0.214 nan 8.230 nan 0.000 0.432 174 V N 0.468 120.463 119.914 0.135 0.000 2.255 174 V HA -0.331 3.789 4.120 -0.001 0.000 0.247 174 V C 2.486 178.614 176.094 0.056 0.000 1.051 174 V CA 2.269 64.622 62.300 0.090 0.000 1.018 174 V CB -0.641 31.216 31.823 0.056 0.000 0.641 174 V HN 0.515 nan 8.190 nan 0.000 0.445 175 K N 0.885 121.318 120.400 0.055 0.000 2.442 175 K HA -0.091 4.228 4.320 -0.001 0.000 0.198 175 K C 1.653 178.258 176.600 0.008 0.000 1.044 175 K CA 1.495 57.799 56.287 0.028 0.000 0.948 175 K CB -0.368 32.152 32.500 0.033 0.000 0.762 175 K HN 0.486 nan 8.250 nan 0.000 0.472 176 G N -0.015 108.808 108.800 0.038 0.000 3.141 176 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.218 176 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.218 176 G C -0.451 174.219 174.900 -0.383 0.000 1.170 176 G CA 0.156 45.228 45.100 -0.047 0.000 0.769 176 G HN 0.456 nan 8.290 nan 0.000 0.546 177 D N -1.361 118.900 120.400 -0.231 0.000 3.068 177 D HA -0.146 4.494 4.640 -0.001 0.000 0.218 177 D C -0.135 175.976 176.300 -0.315 0.000 1.145 177 D CA 0.722 54.562 54.000 -0.267 0.000 0.896 177 D CB -1.609 39.017 40.800 -0.291 0.000 1.105 177 D HN 0.402 nan 8.370 nan 0.000 0.423 178 F N -0.045 119.907 119.950 0.004 0.000 2.403 178 F HA 0.516 5.042 4.527 -0.001 0.000 0.326 178 F C 1.374 177.173 175.800 -0.000 0.000 1.081 178 F CA -0.823 57.178 58.000 0.002 0.000 1.041 178 F CB 0.926 39.928 39.000 0.004 0.000 1.234 178 F HN -0.246 nan 8.300 nan 0.000 0.503 179 I N 3.796 124.495 120.570 0.214 0.000 2.337 179 I HA 0.263 4.433 4.170 -0.001 0.000 0.285 179 I C -2.444 173.728 176.117 0.092 0.000 1.041 179 I CA -2.019 59.345 61.300 0.107 0.000 1.199 179 I CB 0.851 38.881 38.000 0.051 0.000 1.370 179 I HN 0.184 nan 8.210 nan 0.000 0.470 180 P HA 0.053 nan 4.420 nan 0.000 0.267 180 P C -0.733 176.597 177.300 0.050 0.000 1.209 180 P CA 0.091 63.222 63.100 0.052 0.000 0.763 180 P CB 0.694 32.419 31.700 0.043 0.000 0.816 181 V N 6.303 126.249 119.914 0.054 0.000 2.409 181 V HA 0.393 4.513 4.120 -0.001 0.000 0.291 181 V C 0.236 176.369 176.094 0.064 0.000 1.020 181 V CA -0.381 61.973 62.300 0.090 0.000 0.848 181 V CB 1.350 33.246 31.823 0.121 0.000 0.990 181 V HN 0.379 nan 8.190 nan 0.000 0.430 182 I N 4.218 124.788 120.570 -0.000 0.000 2.389 182 I HA 0.672 4.841 4.170 -0.001 0.000 0.288 182 I C 0.503 176.427 176.117 -0.322 0.000 0.999 182 I CA -0.529 60.717 61.300 -0.090 0.000 1.129 182 I CB 1.838 39.797 38.000 -0.068 0.000 1.288 182 I HN 0.656 nan 8.210 nan 0.000 0.444 183 A N 8.178 130.857 122.820 -0.235 0.000 2.340 183 A HA 0.588 4.908 4.320 -0.001 0.000 0.268 183 A C -2.193 175.295 177.584 -0.161 0.000 1.100 183 A CA -1.361 50.490 52.037 -0.310 0.000 0.803 183 A CB -0.066 18.941 19.000 0.011 0.000 1.043 183 A HN 0.522 nan 8.150 nan 0.000 0.488 184 P HA 0.276 nan 4.420 nan 0.000 0.220 184 P C -0.863 176.441 177.300 0.006 0.000 1.778 184 P CA 0.481 63.553 63.100 -0.047 0.000 0.912 184 P CB -0.537 31.143 31.700 -0.033 0.000 1.861 185 I N 0.147 120.723 120.570 0.010 0.000 2.406 185 I HA 0.542 4.711 4.170 -0.001 0.000 0.290 185 I C 0.804 176.948 176.117 0.045 0.000 0.999 185 I CA -0.547 60.774 61.300 0.036 0.000 1.124 185 I CB 2.241 40.256 38.000 0.025 0.000 1.289 185 I HN 0.042 nan 8.210 nan 0.000 0.441 186 G N 4.908 113.761 108.800 0.088 0.000 2.511 186 G HA2 0.737 4.697 3.960 -0.001 0.000 0.318 186 G HA3 0.737 4.697 3.960 -0.001 0.000 0.318 186 G C -0.928 174.052 174.900 0.135 0.000 1.210 186 G CA -0.562 44.600 45.100 0.102 0.000 0.969 186 G HN 0.412 nan 8.290 nan 0.000 0.484 187 V N -0.691 119.293 119.914 0.117 0.000 2.581 187 V HA 0.907 5.026 4.120 -0.001 0.000 0.303 187 V C 0.743 176.937 176.094 0.167 0.000 1.041 187 V CA -0.383 61.979 62.300 0.105 0.000 0.907 187 V CB 1.122 32.973 31.823 0.048 0.000 0.994 187 V HN 1.018 nan 8.190 nan 0.000 0.442 188 G N 1.289 110.201 108.800 0.187 0.000 2.613 188 G HA2 0.466 4.426 3.960 -0.001 0.000 0.303 188 G HA3 0.466 4.426 3.960 -0.001 0.000 0.303 188 G C 0.946 175.912 174.900 0.110 0.000 1.312 188 G CA 0.076 45.309 45.100 0.223 0.000 1.036 188 G HN 1.093 nan 8.290 nan 0.000 0.513 189 S N -0.674 115.085 115.700 0.098 0.000 2.419 189 S HA -0.145 4.324 4.470 -0.001 0.000 0.235 189 S C 1.541 176.167 174.600 0.043 0.000 1.019 189 S CA 1.256 59.491 58.200 0.058 0.000 0.982 189 S CB -0.115 63.116 63.200 0.052 0.000 0.789 189 S HN 0.478 nan 8.310 nan 0.000 0.490 190 N N 1.031 119.759 118.700 0.047 0.000 2.322 190 N HA 0.160 4.899 4.740 -0.001 0.000 0.194 190 N C 1.119 176.630 175.510 0.003 0.000 1.126 190 N CA 0.706 53.769 53.050 0.022 0.000 0.845 190 N CB 0.408 38.908 38.487 0.022 0.000 0.976 190 N HN 0.671 nan 8.380 nan 0.000 0.475 191 G N 1.297 110.101 108.800 0.006 0.000 2.148 191 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.254 191 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.254 191 G C -0.166 174.703 174.900 -0.051 0.000 0.981 191 G CA 0.575 45.667 45.100 -0.013 0.000 0.670 191 G HN 0.461 nan 8.290 nan 0.000 0.528 192 E N 0.633 120.783 120.200 -0.083 0.000 2.371 192 E HA 0.688 5.038 4.350 -0.001 0.000 0.257 192 E C 0.496 176.933 176.600 -0.272 0.000 1.134 192 E CA -0.299 55.986 56.400 -0.193 0.000 0.919 192 E CB 0.604 30.145 29.700 -0.264 0.000 1.025 192 E HN 0.128 nan 8.360 nan 0.000 0.438 193 S N 0.019 115.518 115.700 -0.335 0.000 2.654 193 S HA 0.529 4.999 4.470 -0.001 0.000 0.283 193 S C -1.056 173.279 174.600 -0.441 0.000 1.180 193 S CA -0.573 57.466 58.200 -0.269 0.000 1.021 193 S CB 0.244 63.338 63.200 -0.177 0.000 1.018 193 S HN 0.408 nan 8.310 nan 0.000 0.532 194 Y N 0.943 121.257 120.300 0.025 0.000 2.441 194 Y HA 0.320 4.869 4.550 -0.001 0.000 0.334 194 Y C -0.157 175.763 175.900 0.033 0.000 1.061 194 Y CA -1.036 57.093 58.100 0.048 0.000 1.032 194 Y CB 1.493 39.978 38.460 0.042 0.000 1.266 194 Y HN 0.562 nan 8.280 nan 0.000 0.441 195 N N 3.968 122.795 118.700 0.211 0.000 2.419 195 N HA 0.467 5.206 4.740 -0.001 0.000 0.264 195 N C -1.366 174.215 175.510 0.118 0.000 1.031 195 N CA 0.055 53.180 53.050 0.125 0.000 0.951 195 N CB 0.445 38.991 38.487 0.099 0.000 1.101 195 N HN 0.580 nan 8.380 nan 0.000 0.488 196 I N 1.582 122.203 120.570 0.085 0.000 2.693 196 I HA 0.286 4.456 4.170 -0.001 0.000 0.303 196 I C 0.410 176.557 176.117 0.049 0.000 1.025 196 I CA -1.171 60.164 61.300 0.059 0.000 1.086 196 I CB 1.556 39.581 38.000 0.041 0.000 1.268 196 I HN 0.470 nan 8.210 nan 0.000 0.440 197 N N 2.959 121.685 118.700 0.044 0.000 2.452 197 N HA 0.091 4.831 4.740 -0.001 0.000 0.266 197 N C 0.835 176.358 175.510 0.022 0.000 1.175 197 N CA 0.258 53.333 53.050 0.043 0.000 0.945 197 N CB 1.705 40.215 38.487 0.039 0.000 1.063 197 N HN 0.836 nan 8.380 nan 0.000 0.472 198 A N 4.238 127.070 122.820 0.019 0.000 1.997 198 A HA -0.221 4.099 4.320 -0.001 0.000 0.221 198 A C 1.580 179.161 177.584 -0.005 0.000 1.172 198 A CA 1.587 53.622 52.037 -0.003 0.000 0.645 198 A CB -0.203 18.799 19.000 0.003 0.000 0.813 198 A HN 0.762 nan 8.150 nan 0.000 0.454 199 D N 0.192 120.592 120.400 0.000 0.000 2.088 199 D HA -0.156 4.484 4.640 -0.001 0.000 0.191 199 D C 1.944 178.243 176.300 -0.002 0.000 0.992 199 D CA 1.454 55.453 54.000 -0.003 0.000 0.831 199 D CB -0.583 40.212 40.800 -0.009 0.000 0.973 199 D HN 0.472 nan 8.370 nan 0.000 0.447 200 L N 0.562 121.785 121.223 0.000 0.000 2.129 200 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 200 L C 2.560 179.428 176.870 -0.003 0.000 1.087 200 L CA 0.600 55.440 54.840 -0.001 0.000 0.757 200 L CB -0.397 41.662 42.059 0.000 0.000 0.896 200 L HN -0.045 nan 8.230 nan 0.000 0.434 201 V N -0.209 119.702 119.914 -0.005 0.000 2.379 201 V HA -0.222 3.898 4.120 -0.001 0.000 0.245 201 V C 2.753 178.842 176.094 -0.009 0.000 1.044 201 V CA 1.633 63.927 62.300 -0.010 0.000 1.036 201 V CB -0.778 31.033 31.823 -0.021 0.000 0.664 201 V HN 0.467 nan 8.190 nan 0.000 0.453 202 A N 0.683 123.499 122.820 -0.007 0.000 1.908 202 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 202 A C 2.408 179.995 177.584 0.005 0.000 1.181 202 A CA 2.131 54.169 52.037 0.001 0.000 0.627 202 A CB -1.303 17.702 19.000 0.009 0.000 0.818 202 A HN 0.516 nan 8.150 nan 0.000 0.445 203 G N -0.283 108.520 108.800 0.004 0.000 2.480 203 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.216 203 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.216 203 G C 1.590 176.493 174.900 0.005 0.000 1.200 203 G CA 1.079 46.183 45.100 0.006 0.000 0.782 203 G HN 0.390 nan 8.290 nan 0.000 0.554 204 K N 0.225 120.626 120.400 0.002 0.000 2.211 204 K HA 0.007 4.326 4.320 -0.001 0.000 0.204 204 K C 2.539 179.141 176.600 0.004 0.000 1.047 204 K CA 0.514 56.802 56.287 0.002 0.000 0.935 204 K CB -0.663 31.836 32.500 -0.001 0.000 0.728 204 K HN 0.293 nan 8.250 nan 0.000 0.452 205 V N 1.028 120.944 119.914 0.003 0.000 2.591 205 V HA -0.145 3.974 4.120 -0.001 0.000 0.249 205 V C 2.321 178.420 176.094 0.008 0.000 1.053 205 V CA 1.548 63.850 62.300 0.005 0.000 1.068 205 V CB -0.373 31.451 31.823 0.003 0.000 0.689 205 V HN 0.251 nan 8.190 nan 0.000 0.462 206 A N -0.130 122.695 122.820 0.009 0.000 1.855 206 A HA -0.216 4.103 4.320 -0.001 0.000 0.215 206 A C 2.110 179.702 177.584 0.013 0.000 1.191 206 A CA 1.776 53.819 52.037 0.011 0.000 0.613 206 A CB -0.472 18.535 19.000 0.011 0.000 0.829 206 A HN 0.589 nan 8.150 nan 0.000 0.442 207 E N -0.122 120.085 120.200 0.012 0.000 2.033 207 E HA -0.217 4.133 4.350 -0.001 0.000 0.199 207 E C 2.365 178.973 176.600 0.012 0.000 1.011 207 E CA 1.173 57.580 56.400 0.012 0.000 0.815 207 E CB -0.425 29.281 29.700 0.010 0.000 0.755 207 E HN 0.588 nan 8.360 nan 0.000 0.451 208 A N 1.342 124.168 122.820 0.010 0.000 1.903 208 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 208 A C 2.187 179.779 177.584 0.013 0.000 1.191 208 A CA 1.572 53.616 52.037 0.011 0.000 0.638 208 A CB -0.798 18.208 19.000 0.009 0.000 0.823 208 A HN 0.194 nan 8.150 nan 0.000 0.451 209 L N -1.675 119.556 121.223 0.014 0.000 2.554 209 L HA 0.017 4.357 4.340 -0.001 0.000 0.226 209 L C 0.176 177.058 176.870 0.019 0.000 1.137 209 L CA 0.272 55.122 54.840 0.017 0.000 0.863 209 L CB -0.264 41.805 42.059 0.017 0.000 0.985 209 L HN 0.361 nan 8.230 nan 0.000 0.451 210 K N 0.647 121.058 120.400 0.019 0.000 3.730 210 K HA -0.198 4.122 4.320 -0.001 0.000 0.276 210 K C 0.210 176.826 176.600 0.027 0.000 0.904 210 K CA 0.203 56.504 56.287 0.022 0.000 0.741 210 K CB -1.233 31.280 32.500 0.022 0.000 1.542 210 K HN 0.378 nan 8.250 nan 0.000 0.446 211 A N 0.755 123.590 122.820 0.024 0.000 2.272 211 A HA 0.268 4.588 4.320 -0.001 0.000 0.275 211 A C 1.346 178.952 177.584 0.036 0.000 1.096 211 A CA -0.125 51.926 52.037 0.023 0.000 0.822 211 A CB 0.692 19.695 19.000 0.005 0.000 1.088 211 A HN 0.450 nan 8.150 nan 0.000 0.495 212 E N 0.216 120.443 120.200 0.045 0.000 2.015 212 E HA -0.064 4.286 4.350 -0.001 0.000 0.191 212 E C 0.548 177.183 176.600 0.059 0.000 0.991 212 E CA 1.953 58.414 56.400 0.102 0.000 0.802 212 E CB -0.017 29.820 29.700 0.227 0.000 0.759 212 E HN 0.626 nan 8.360 nan 0.000 0.447 213 K N -0.628 119.740 120.400 -0.053 0.000 2.502 213 K HA 0.372 4.692 4.320 -0.001 0.000 0.257 213 K C -1.610 174.956 176.600 -0.056 0.000 0.938 213 K CA -0.967 55.290 56.287 -0.050 0.000 0.819 213 K CB 1.305 33.758 32.500 -0.078 0.000 1.333 213 K HN 0.071 nan 8.250 nan 0.000 0.434 214 L N 3.554 124.775 121.223 -0.003 0.000 2.276 214 L HA 0.442 4.782 4.340 -0.001 0.000 0.286 214 L C -1.088 175.803 176.870 0.035 0.000 1.024 214 L CA -0.364 54.483 54.840 0.012 0.000 0.826 214 L CB 1.041 43.113 42.059 0.021 0.000 1.211 214 L HN 0.747 nan 8.230 nan 0.000 0.422 215 M N 6.353 125.975 119.600 0.035 0.000 2.144 215 M HA 0.377 4.857 4.480 -0.001 0.000 0.356 215 M C -0.965 175.362 176.300 0.046 0.000 1.217 215 M CA -0.214 55.120 55.300 0.057 0.000 1.087 215 M CB 1.179 33.820 32.600 0.068 0.000 1.609 215 M HN 0.517 nan 8.290 nan 0.000 0.467 216 L N 5.693 126.924 121.223 0.012 0.000 2.301 216 L HA 0.490 4.830 4.340 -0.001 0.000 0.278 216 L C -0.744 176.098 176.870 -0.046 0.000 1.022 216 L CA -0.435 54.399 54.840 -0.010 0.000 0.854 216 L CB 0.592 42.637 42.059 -0.023 0.000 1.226 216 L HN 0.609 nan 8.230 nan 0.000 0.429 217 L N 2.836 124.040 121.223 -0.032 0.000 2.292 217 L HA 0.522 4.862 4.340 -0.001 0.000 0.284 217 L C 0.450 177.239 176.870 -0.135 0.000 1.065 217 L CA 0.167 54.960 54.840 -0.078 0.000 0.806 217 L CB 1.580 43.604 42.059 -0.059 0.000 1.175 217 L HN 0.574 nan 8.230 nan 0.000 0.431 218 T N 0.087 114.554 114.554 -0.145 0.000 2.551 218 T HA 0.163 4.513 4.350 -0.001 0.000 0.249 218 T C 0.595 175.201 174.700 -0.157 0.000 0.851 218 T CA -0.412 61.596 62.100 -0.153 0.000 1.149 218 T CB 1.317 70.108 68.868 -0.127 0.000 1.456 218 T HN 0.678 nan 8.240 nan 0.000 0.514 219 N N -0.152 118.465 118.700 -0.137 0.000 2.336 219 N HA 0.324 5.063 4.740 -0.001 0.000 0.189 219 N C -0.037 175.413 175.510 -0.101 0.000 1.113 219 N CA 0.071 53.048 53.050 -0.122 0.000 0.858 219 N CB 0.428 38.844 38.487 -0.117 0.000 0.970 219 N HN 0.430 nan 8.380 nan 0.000 0.471 220 I N -2.201 118.309 120.570 -0.100 0.000 2.984 220 I HA 0.243 4.413 4.170 -0.001 0.000 0.303 220 I C 0.604 176.674 176.117 -0.079 0.000 1.381 220 I CA -0.553 60.698 61.300 -0.082 0.000 0.988 220 I CB 1.244 39.193 38.000 -0.085 0.000 1.307 220 I HN -0.182 nan 8.210 nan 0.000 0.460 221 A N 3.755 126.539 122.820 -0.061 0.000 1.929 221 A HA 0.156 4.476 4.320 -0.001 0.000 0.221 221 A C 1.140 178.684 177.584 -0.067 0.000 1.211 221 A CA 2.349 54.354 52.037 -0.053 0.000 0.657 221 A CB -1.078 17.902 19.000 -0.034 0.000 0.827 221 A HN 1.586 nan 8.150 nan 0.000 0.462 222 G N -3.257 105.503 108.800 -0.067 0.000 2.335 222 G HA2 0.452 4.411 3.960 -0.001 0.000 0.291 222 G HA3 0.452 4.411 3.960 -0.001 0.000 0.291 222 G C -1.310 173.550 174.900 -0.065 0.000 1.261 222 G CA -0.223 44.834 45.100 -0.072 0.000 0.871 222 G HN 0.985 nan 8.290 nan 0.000 0.491 223 L N 1.071 122.262 121.223 -0.053 0.000 2.319 223 L HA 0.804 5.143 4.340 -0.001 0.000 0.280 223 L C 0.253 177.100 176.870 -0.039 0.000 1.099 223 L CA -0.136 54.669 54.840 -0.057 0.000 0.828 223 L CB 0.289 42.320 42.059 -0.047 0.000 1.150 223 L HN 0.576 nan 8.230 nan 0.000 0.442 224 M N 2.971 122.545 119.600 -0.045 0.000 2.706 224 M HA 0.432 4.912 4.480 -0.001 0.000 0.304 224 M C -0.491 175.805 176.300 -0.007 0.000 1.217 224 M CA -0.953 54.334 55.300 -0.021 0.000 0.922 224 M CB 1.497 34.087 32.600 -0.018 0.000 1.637 224 M HN 0.701 nan 8.290 nan 0.000 0.492 225 D N -0.028 120.376 120.400 0.006 0.000 2.432 225 D HA 0.230 4.870 4.640 -0.001 0.000 0.258 225 D C -0.042 176.275 176.300 0.029 0.000 1.146 225 D CA -0.588 53.423 54.000 0.017 0.000 1.015 225 D CB 0.607 41.416 40.800 0.015 0.000 1.107 225 D HN 0.421 nan 8.370 nan 0.000 0.529 226 K N -0.982 119.441 120.400 0.039 0.000 2.515 226 K HA -0.064 4.256 4.320 -0.001 0.000 0.196 226 K C 1.343 177.962 176.600 0.031 0.000 1.038 226 K CA 0.836 57.152 56.287 0.048 0.000 0.967 226 K CB 0.005 32.531 32.500 0.043 0.000 0.780 226 K HN 0.331 nan 8.250 nan 0.000 0.483 227 Q N -0.792 119.021 119.800 0.022 0.000 2.360 227 Q HA 0.136 4.476 4.340 -0.001 0.000 0.202 227 Q C 1.198 177.205 176.000 0.012 0.000 0.915 227 Q CA 0.866 56.678 55.803 0.015 0.000 0.943 227 Q CB 1.097 29.842 28.738 0.012 0.000 1.064 227 Q HN 0.463 nan 8.270 nan 0.000 0.511 228 G N 0.602 109.409 108.800 0.013 0.000 2.234 228 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.235 228 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.235 228 G C 0.264 175.165 174.900 0.003 0.000 0.997 228 G CA -0.203 44.902 45.100 0.007 0.000 0.623 228 G HN 0.259 nan 8.290 nan 0.000 0.514 229 Q N 0.962 120.765 119.800 0.005 0.000 2.288 229 Q HA 0.580 4.919 4.340 -0.001 0.000 0.258 229 Q C 0.618 176.620 176.000 0.002 0.000 0.957 229 Q CA -0.358 55.448 55.803 0.004 0.000 0.919 229 Q CB 1.416 30.158 28.738 0.007 0.000 1.185 229 Q HN 0.301 nan 8.270 nan 0.000 0.408 230 V N 5.393 125.308 119.914 0.002 0.000 2.585 230 V HA 0.044 4.164 4.120 -0.001 0.000 0.296 230 V C 0.149 176.249 176.094 0.010 0.000 1.035 230 V CA 0.149 62.450 62.300 0.002 0.000 1.084 230 V CB 0.280 32.106 31.823 0.005 0.000 0.953 230 V HN 0.574 nan 8.190 nan 0.000 0.483 231 L N 5.940 127.168 121.223 0.010 0.000 2.295 231 L HA 0.447 4.786 4.340 -0.001 0.000 0.281 231 L C 0.342 177.227 176.870 0.024 0.000 1.018 231 L CA -0.212 54.637 54.840 0.015 0.000 0.841 231 L CB 1.443 43.508 42.059 0.010 0.000 1.218 231 L HN 0.626 nan 8.230 nan 0.000 0.424 232 T N 0.268 114.841 114.554 0.032 0.000 2.862 232 T HA 0.412 4.762 4.350 -0.001 0.000 0.276 232 T C 1.175 175.895 174.700 0.032 0.000 0.974 232 T CA 0.175 62.301 62.100 0.043 0.000 0.966 232 T CB 1.447 70.344 68.868 0.048 0.000 1.072 232 T HN 0.889 nan 8.240 nan 0.000 0.538 233 G N 0.450 109.271 108.800 0.034 0.000 2.233 233 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.270 233 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.270 233 G C 0.144 175.057 174.900 0.022 0.000 1.011 233 G CA 0.301 45.416 45.100 0.026 0.000 0.762 233 G HN 0.654 nan 8.290 nan 0.000 0.511 234 L N 0.027 121.263 121.223 0.022 0.000 2.482 234 L HA 0.483 4.823 4.340 -0.001 0.000 0.273 234 L C 1.055 177.935 176.870 0.016 0.000 1.228 234 L CA 0.580 55.430 54.840 0.017 0.000 0.827 234 L CB 0.930 42.998 42.059 0.015 0.000 1.099 234 L HN 0.279 nan 8.230 nan 0.000 0.494 235 S N -1.155 114.553 115.700 0.013 0.000 2.600 235 S HA 0.340 4.809 4.470 -0.001 0.000 0.300 235 S C 1.021 175.627 174.600 0.011 0.000 1.087 235 S CA -0.136 58.071 58.200 0.012 0.000 0.965 235 S CB 1.655 64.861 63.200 0.011 0.000 1.089 235 S HN 0.751 nan 8.310 nan 0.000 0.496 236 T N 1.272 115.832 114.554 0.010 0.000 2.653 236 T HA -0.257 4.092 4.350 -0.001 0.000 0.267 236 T C 1.516 176.221 174.700 0.008 0.000 1.037 236 T CA 2.076 64.181 62.100 0.009 0.000 1.159 236 T CB -0.876 67.997 68.868 0.008 0.000 0.859 236 T HN 0.811 nan 8.240 nan 0.000 0.449 237 E N 1.151 121.355 120.200 0.008 0.000 2.110 237 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 237 E C 2.476 179.081 176.600 0.008 0.000 0.988 237 E CA 1.151 57.555 56.400 0.008 0.000 0.804 237 E CB -0.106 29.599 29.700 0.007 0.000 0.745 237 E HN 0.698 nan 8.360 nan 0.000 0.458 238 Q N -0.002 119.804 119.800 0.009 0.000 2.046 238 Q HA -0.129 4.211 4.340 -0.001 0.000 0.200 238 Q C 2.449 178.455 176.000 0.009 0.000 0.975 238 Q CA 1.456 57.264 55.803 0.009 0.000 0.836 238 Q CB -0.173 28.571 28.738 0.010 0.000 0.896 238 Q HN 0.223 nan 8.270 nan 0.000 0.428 239 V N 2.680 122.599 119.914 0.009 0.000 2.255 239 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 239 V C 2.029 178.129 176.094 0.009 0.000 1.051 239 V CA 2.003 64.307 62.300 0.007 0.000 1.018 239 V CB -0.736 31.090 31.823 0.006 0.000 0.641 239 V HN 0.408 nan 8.190 nan 0.000 0.445 240 N N -0.019 118.687 118.700 0.009 0.000 2.069 240 N HA -0.200 4.540 4.740 -0.001 0.000 0.191 240 N C 1.800 177.318 175.510 0.012 0.000 1.031 240 N CA 1.655 54.712 53.050 0.010 0.000 0.852 240 N CB -0.325 38.167 38.487 0.009 0.000 1.018 240 N HN 0.618 nan 8.380 nan 0.000 0.423 241 E N 0.832 121.038 120.200 0.011 0.000 2.118 241 E HA -0.130 4.219 4.350 -0.001 0.000 0.195 241 E C 2.108 178.717 176.600 0.015 0.000 0.992 241 E CA 0.706 57.113 56.400 0.012 0.000 0.804 241 E CB -0.139 29.567 29.700 0.011 0.000 0.741 241 E HN 0.351 nan 8.360 nan 0.000 0.458 242 L N 0.535 121.768 121.223 0.016 0.000 2.156 242 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 242 L C 2.384 179.272 176.870 0.030 0.000 1.095 242 L CA 0.580 55.432 54.840 0.021 0.000 0.770 242 L CB -0.183 41.886 42.059 0.017 0.000 0.914 242 L HN 0.142 nan 8.230 nan 0.000 0.439 243 I N -0.156 120.430 120.570 0.026 0.000 2.233 243 I HA -0.219 3.951 4.170 -0.001 0.000 0.243 243 I C 2.786 178.925 176.117 0.037 0.000 1.093 243 I CA 1.066 62.387 61.300 0.035 0.000 1.380 243 I CB -0.504 37.511 38.000 0.025 0.000 1.067 243 I HN 0.170 nan 8.210 nan 0.000 0.413 244 A N 0.301 123.136 122.820 0.025 0.000 1.972 244 A HA -0.281 4.038 4.320 -0.001 0.000 0.219 244 A C 2.112 179.709 177.584 0.021 0.000 1.169 244 A CA 1.990 54.039 52.037 0.020 0.000 0.635 244 A CB -0.643 18.366 19.000 0.014 0.000 0.810 244 A HN 0.488 nan 8.150 nan 0.000 0.446 245 D N -1.059 119.355 120.400 0.024 0.000 2.310 245 D HA 0.022 4.662 4.640 -0.001 0.000 0.212 245 D C 1.381 177.698 176.300 0.028 0.000 0.965 245 D CA 1.494 55.508 54.000 0.023 0.000 0.879 245 D CB -0.159 40.655 40.800 0.024 0.000 0.921 245 D HN 0.613 nan 8.370 nan 0.000 0.510 246 G N -0.403 108.424 108.800 0.045 0.000 2.176 246 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.232 246 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.232 246 G C 1.130 176.107 174.900 0.128 0.000 0.986 246 G CA 0.815 45.949 45.100 0.056 0.000 0.643 246 G HN 0.385 nan 8.290 nan 0.000 0.522 247 T N 0.701 115.323 114.554 0.113 0.000 2.639 247 T HA 0.167 4.517 4.350 -0.001 0.000 0.261 247 T C 1.338 176.130 174.700 0.153 0.000 1.053 247 T CA 1.285 63.462 62.100 0.128 0.000 1.158 247 T CB 0.057 68.962 68.868 0.062 0.000 0.863 247 T HN 0.386 nan 8.240 nan 0.000 0.413 248 I N 2.286 122.902 120.570 0.077 0.000 2.352 248 I HA 0.360 4.529 4.170 -0.001 0.000 0.290 248 I C -0.464 175.690 176.117 0.061 0.000 1.036 248 I CA -0.753 60.539 61.300 -0.014 0.000 1.336 248 I CB 0.341 38.325 38.000 -0.027 0.000 1.407 248 I HN 0.349 nan 8.210 nan 0.000 0.497 249 Y N 3.990 124.279 120.300 -0.018 0.000 2.728 249 Y HA 0.863 5.413 4.550 -0.001 0.000 0.330 249 Y C 0.531 176.415 175.900 -0.027 0.000 1.234 249 Y CA -0.833 57.256 58.100 -0.019 0.000 1.070 249 Y CB 0.174 38.623 38.460 -0.020 0.000 1.300 249 Y HN 0.771 nan 8.280 nan 0.000 0.467 250 G N 0.508 109.447 108.800 0.231 0.000 2.581 250 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.291 250 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.291 250 G C 1.005 175.883 174.900 -0.036 0.000 1.277 250 G CA 0.655 45.814 45.100 0.098 0.000 0.959 250 G HN 1.915 nan 8.290 nan 0.000 0.554 251 G N -0.927 107.817 108.800 -0.093 0.000 2.653 251 G HA2 0.105 4.065 3.960 -0.001 0.000 0.212 251 G HA3 0.105 4.065 3.960 -0.001 0.000 0.212 251 G C 1.586 176.422 174.900 -0.108 0.000 1.138 251 G CA 1.821 46.865 45.100 -0.094 0.000 0.782 251 G HN 0.739 nan 8.290 nan 0.000 0.535 252 M N -0.358 119.146 119.600 -0.161 0.000 2.506 252 M HA 0.292 4.772 4.480 -0.001 0.000 0.260 252 M C 1.882 178.124 176.300 -0.097 0.000 1.104 252 M CA 0.517 55.723 55.300 -0.157 0.000 1.112 252 M CB -0.054 32.395 32.600 -0.251 0.000 1.401 252 M HN 0.080 nan 8.290 nan 0.000 0.473 253 L N 0.709 121.891 121.223 -0.069 0.000 1.976 253 L HA -0.044 4.295 4.340 -0.001 0.000 0.209 253 L C -0.626 176.232 176.870 -0.020 0.000 1.071 253 L CA 2.227 57.050 54.840 -0.028 0.000 0.746 253 L CB -2.337 39.722 42.059 0.000 0.000 0.890 253 L HN 0.145 nan 8.230 nan 0.000 0.432 254 P HA -0.150 nan 4.420 nan 0.000 0.222 254 P C 1.567 178.858 177.300 -0.016 0.000 1.147 254 P CA 1.248 64.343 63.100 -0.009 0.000 0.790 254 P CB 0.096 31.796 31.700 -0.000 0.000 0.780 255 K N -0.172 120.210 120.400 -0.031 0.000 1.984 255 K HA -0.069 4.250 4.320 -0.001 0.000 0.209 255 K C 1.986 178.572 176.600 -0.023 0.000 1.046 255 K CA 1.355 57.622 56.287 -0.034 0.000 0.934 255 K CB -0.500 31.966 32.500 -0.056 0.000 0.717 255 K HN 0.102 nan 8.250 nan 0.000 0.438 256 I N -0.457 120.098 120.570 -0.025 0.000 2.252 256 I HA -0.223 3.947 4.170 -0.001 0.000 0.245 256 I C 2.414 178.529 176.117 -0.005 0.000 1.102 256 I CA 1.045 62.337 61.300 -0.012 0.000 1.385 256 I CB -0.512 37.481 38.000 -0.012 0.000 1.064 256 I HN 0.084 nan 8.210 nan 0.000 0.414 257 R N 0.757 121.253 120.500 -0.007 0.000 2.153 257 R HA -0.216 4.124 4.340 -0.001 0.000 0.252 257 R C 2.410 178.710 176.300 0.000 0.000 1.158 257 R CA 2.444 58.542 56.100 -0.002 0.000 0.975 257 R CB -0.489 29.809 30.300 -0.003 0.000 0.871 257 R HN 0.504 nan 8.270 nan 0.000 0.450 258 C N -0.998 118.301 119.300 -0.001 0.000 2.473 258 C HA -0.022 4.437 4.460 -0.001 0.000 0.279 258 C C 2.842 177.837 174.990 0.008 0.000 1.250 258 C CA 0.699 59.719 59.018 0.002 0.000 1.713 258 C CB -1.179 26.561 27.740 0.002 0.000 2.066 258 C HN 0.697 nan 8.230 nan 0.000 0.474 259 A N 0.702 123.527 122.820 0.010 0.000 1.892 259 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 259 A C 2.130 179.725 177.584 0.019 0.000 1.188 259 A CA 1.838 53.886 52.037 0.018 0.000 0.631 259 A CB -0.785 18.228 19.000 0.021 0.000 0.822 259 A HN 0.641 nan 8.150 nan 0.000 0.447 260 L N -0.928 120.303 121.223 0.014 0.000 2.017 260 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 260 L C 2.667 179.545 176.870 0.013 0.000 1.073 260 L CA 1.811 56.659 54.840 0.013 0.000 0.745 260 L CB -0.762 41.303 42.059 0.010 0.000 0.894 260 L HN 0.494 nan 8.230 nan 0.000 0.432 261 E N 0.338 120.544 120.200 0.010 0.000 2.046 261 E HA -0.159 4.191 4.350 -0.001 0.000 0.190 261 E C 2.341 178.948 176.600 0.011 0.000 0.982 261 E CA 1.049 57.455 56.400 0.009 0.000 0.800 261 E CB -0.167 29.536 29.700 0.006 0.000 0.756 261 E HN 0.468 nan 8.360 nan 0.000 0.449 262 A N 1.183 124.011 122.820 0.013 0.000 1.978 262 A HA -0.145 4.174 4.320 -0.001 0.000 0.220 262 A C 2.476 180.071 177.584 0.019 0.000 1.170 262 A CA 1.181 53.227 52.037 0.015 0.000 0.636 262 A CB -0.537 18.473 19.000 0.017 0.000 0.810 262 A HN 0.101 nan 8.150 nan 0.000 0.448 263 V N 0.916 120.843 119.914 0.021 0.000 2.346 263 V HA -0.252 3.867 4.120 -0.001 0.000 0.244 263 V C 2.573 178.679 176.094 0.020 0.000 1.037 263 V CA 1.934 64.248 62.300 0.024 0.000 1.029 263 V CB -0.913 30.925 31.823 0.026 0.000 0.663 263 V HN 0.897 nan 8.190 nan 0.000 0.454 264 Q N 0.887 120.697 119.800 0.017 0.000 2.515 264 Q HA 0.043 4.382 4.340 -0.001 0.000 0.212 264 Q C 1.527 177.534 176.000 0.013 0.000 0.970 264 Q CA 1.162 56.974 55.803 0.014 0.000 0.941 264 Q CB -0.211 28.534 28.738 0.012 0.000 0.998 264 Q HN 0.551 nan 8.270 nan 0.000 0.518 265 G N -0.019 108.789 108.800 0.014 0.000 3.277 265 G HA2 0.400 4.360 3.960 -0.001 0.000 0.243 265 G HA3 0.400 4.360 3.960 -0.001 0.000 0.243 265 G C 0.719 175.628 174.900 0.015 0.000 1.107 265 G CA 0.026 45.133 45.100 0.013 0.000 0.771 265 G HN 0.550 nan 8.290 nan 0.000 0.544 266 G N -1.110 107.701 108.800 0.018 0.000 2.164 266 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.154 266 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.154 266 G C -0.211 174.705 174.900 0.027 0.000 1.014 266 G CA -0.057 45.056 45.100 0.021 0.000 0.683 266 G HN 0.725 nan 8.290 nan 0.000 0.500 267 V N 2.047 121.978 119.914 0.028 0.000 2.350 267 V HA 0.402 4.522 4.120 -0.001 0.000 0.285 267 V C 1.798 177.918 176.094 0.043 0.000 1.014 267 V CA 0.353 62.673 62.300 0.035 0.000 0.831 267 V CB 0.792 32.633 31.823 0.029 0.000 1.000 267 V HN 0.321 nan 8.190 nan 0.000 0.433 268 T N 2.912 117.499 114.554 0.056 0.000 2.635 268 T HA -0.205 4.144 4.350 -0.001 0.000 0.265 268 T C 0.833 175.571 174.700 0.064 0.000 1.058 268 T CA 2.399 64.539 62.100 0.066 0.000 1.162 268 T CB -0.114 68.815 68.868 0.102 0.000 0.859 268 T HN 0.888 nan 8.240 nan 0.000 0.449 269 S N -0.823 114.918 115.700 0.068 0.000 2.651 269 S HA 0.776 5.246 4.470 -0.001 0.000 0.279 269 S C -1.527 173.108 174.600 0.059 0.000 1.148 269 S CA -0.648 57.589 58.200 0.062 0.000 0.837 269 S CB 2.526 65.770 63.200 0.072 0.000 1.138 269 S HN 0.673 nan 8.310 nan 0.000 0.478 270 A N 1.179 124.042 122.820 0.072 0.000 2.476 270 A HA 0.617 4.937 4.320 -0.001 0.000 0.280 270 A C -1.202 176.468 177.584 0.142 0.000 1.081 270 A CA -0.446 51.639 52.037 0.081 0.000 0.753 270 A CB 0.516 19.548 19.000 0.053 0.000 1.248 270 A HN 0.948 nan 8.150 nan 0.000 0.424 271 H N 3.592 122.672 119.070 0.017 0.000 2.638 271 H HA 0.519 5.074 4.556 -0.001 0.000 0.317 271 H C -0.971 174.363 175.328 0.010 0.000 1.006 271 H CA -0.598 55.462 56.048 0.019 0.000 1.222 271 H CB 0.676 30.457 29.762 0.030 0.000 1.419 271 H HN 0.604 nan 8.280 nan 0.000 0.489 272 I N 7.032 127.544 120.570 -0.097 0.000 2.416 272 I HA 0.185 4.355 4.170 -0.001 0.000 0.288 272 I C 0.001 175.918 176.117 -0.333 0.000 1.051 272 I CA 0.152 61.353 61.300 -0.164 0.000 1.375 272 I CB 0.853 38.804 38.000 -0.082 0.000 1.407 272 I HN 0.490 nan 8.210 nan 0.000 0.516 273 I N 4.830 125.232 120.570 -0.279 0.000 3.006 273 I HA 0.296 4.466 4.170 -0.001 0.000 0.306 273 I C -1.391 174.634 176.117 -0.154 0.000 1.250 273 I CA -0.723 60.414 61.300 -0.270 0.000 0.996 273 I CB 2.414 40.196 38.000 -0.363 0.000 1.261 273 I HN 0.422 nan 8.210 nan 0.000 0.442 274 D N 3.795 124.124 120.400 -0.118 0.000 2.338 274 D HA 0.270 4.910 4.640 -0.001 0.000 0.255 274 D C 0.836 177.083 176.300 -0.088 0.000 1.237 274 D CA 0.247 54.188 54.000 -0.098 0.000 0.883 274 D CB 1.552 42.306 40.800 -0.075 0.000 1.087 274 D HN 0.687 nan 8.370 nan 0.000 0.485 275 G N 3.617 112.347 108.800 -0.118 0.000 2.985 275 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.209 275 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.209 275 G C 1.437 176.266 174.900 -0.118 0.000 1.165 275 G CA -0.131 44.901 45.100 -0.115 0.000 0.776 275 G HN 0.439 nan 8.290 nan 0.000 0.541 276 R N -0.356 120.074 120.500 -0.115 0.000 2.189 276 R HA 0.068 4.408 4.340 -0.001 0.000 0.218 276 R C 0.482 176.755 176.300 -0.045 0.000 1.074 276 R CA -0.080 55.964 56.100 -0.093 0.000 0.991 276 R CB -0.006 30.242 30.300 -0.087 0.000 0.883 276 R HN 0.189 nan 8.270 nan 0.000 0.457 277 V N 4.070 123.963 119.914 -0.036 0.000 2.450 277 V HA 0.032 4.152 4.120 -0.001 0.000 0.281 277 V C -2.047 174.050 176.094 0.006 0.000 1.019 277 V CA -1.224 61.068 62.300 -0.015 0.000 1.062 277 V CB 0.594 32.407 31.823 -0.016 0.000 0.979 277 V HN 0.066 nan 8.190 nan 0.000 0.477 278 P HA -0.034 nan 4.420 nan 0.000 0.261 278 P C 0.339 177.650 177.300 0.019 0.000 1.165 278 P CA 0.560 63.673 63.100 0.022 0.000 0.759 278 P CB -0.099 31.609 31.700 0.014 0.000 0.772 279 N N 0.923 119.642 118.700 0.032 0.000 2.740 279 N HA -0.261 4.478 4.740 -0.001 0.000 0.248 279 N C 0.942 176.454 175.510 0.002 0.000 1.062 279 N CA 0.364 53.416 53.050 0.003 0.000 0.704 279 N CB -1.060 37.405 38.487 -0.036 0.000 0.968 279 N HN 0.498 nan 8.380 nan 0.000 0.547 280 A N -0.541 122.305 122.820 0.043 0.000 1.902 280 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 280 A C 2.146 179.754 177.584 0.040 0.000 1.181 280 A CA 1.824 53.883 52.037 0.037 0.000 0.623 280 A CB -0.213 18.813 19.000 0.043 0.000 0.818 280 A HN 0.244 nan 8.150 nan 0.000 0.443 281 V N -0.163 119.788 119.914 0.061 0.000 2.223 281 V HA -0.260 3.859 4.120 -0.001 0.000 0.244 281 V C 2.523 178.585 176.094 -0.053 0.000 1.045 281 V CA 2.068 64.387 62.300 0.030 0.000 1.000 281 V CB -0.847 30.985 31.823 0.016 0.000 0.635 281 V HN 0.670 nan 8.190 nan 0.000 0.445 282 L N -0.497 120.634 121.223 -0.153 0.000 2.089 282 L HA -0.224 4.115 4.340 -0.001 0.000 0.213 282 L C 2.220 178.912 176.870 -0.296 0.000 1.079 282 L CA 2.023 56.640 54.840 -0.371 0.000 0.758 282 L CB -0.381 41.406 42.059 -0.453 0.000 0.891 282 L HN 0.322 nan 8.230 nan 0.000 0.433 283 L N -0.118 121.026 121.223 -0.131 0.000 2.093 283 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 283 L C 2.466 179.348 176.870 0.020 0.000 1.085 283 L CA 2.023 56.832 54.840 -0.051 0.000 0.755 283 L CB -0.538 41.508 42.059 -0.022 0.000 0.904 283 L HN 0.497 nan 8.230 nan 0.000 0.435 284 E N -0.587 119.645 120.200 0.054 0.000 2.153 284 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 284 E C 1.847 178.556 176.600 0.181 0.000 0.988 284 E CA 1.559 58.036 56.400 0.129 0.000 0.811 284 E CB -0.040 29.750 29.700 0.151 0.000 0.746 284 E HN 0.433 nan 8.360 nan 0.000 0.466 285 I N -0.335 120.356 120.570 0.203 0.000 2.731 285 I HA -0.025 4.145 4.170 -0.001 0.000 0.260 285 I C 1.151 177.588 176.117 0.533 0.000 1.138 285 I CA 0.570 62.111 61.300 0.402 0.000 1.461 285 I CB -0.889 37.346 38.000 0.391 0.000 1.128 285 I HN 0.095 nan 8.210 nan 0.000 0.438 286 F N 1.154 121.142 119.950 0.064 0.000 2.811 286 F HA 0.141 4.668 4.527 -0.000 0.000 0.301 286 F C 0.979 176.590 175.800 -0.315 0.000 1.151 286 F CA 0.113 58.112 58.000 -0.001 0.000 1.412 286 F CB -0.934 38.066 39.000 -0.001 0.000 1.113 286 F HN -0.033 nan 8.300 nan 0.000 0.579 287 T N -1.955 112.483 114.554 -0.193 0.000 2.681 287 T HA 0.233 4.582 4.350 -0.001 0.000 0.296 287 T C -1.180 173.332 174.700 -0.313 0.000 1.157 287 T CA -0.695 61.076 62.100 -0.548 0.000 1.025 287 T CB 2.681 71.419 68.868 -0.216 0.000 1.441 287 T HN -0.170 nan 8.240 nan 0.000 0.504 288 D N 2.176 122.445 120.400 -0.218 0.000 2.621 288 D HA 0.227 4.867 4.640 -0.001 0.000 0.274 288 D C -0.293 176.007 176.300 0.001 0.000 1.215 288 D CA -0.263 53.739 54.000 0.003 0.000 0.810 288 D CB 0.486 41.376 40.800 0.151 0.000 1.248 288 D HN 0.563 nan 8.370 nan 0.000 0.517 289 S N -0.358 115.345 115.700 0.005 0.000 2.548 289 S HA 0.410 4.879 4.470 -0.001 0.000 0.277 289 S C 1.148 175.774 174.600 0.045 0.000 1.315 289 S CA -0.351 57.864 58.200 0.025 0.000 1.050 289 S CB 1.557 64.780 63.200 0.039 0.000 0.918 289 S HN 0.256 nan 8.310 nan 0.000 0.497 290 G N 2.435 111.259 108.800 0.040 0.000 3.452 290 G HA2 0.364 4.323 3.960 -0.001 0.000 0.258 290 G HA3 0.364 4.323 3.960 -0.001 0.000 0.258 290 G C -0.157 174.788 174.900 0.074 0.000 1.305 290 G CA -0.371 44.756 45.100 0.044 0.000 1.514 290 G HN 0.659 nan 8.290 nan 0.000 0.593 291 V N 0.146 120.128 119.914 0.114 0.000 2.539 291 V HA 0.801 4.920 4.120 -0.001 0.000 0.292 291 V C 0.934 177.155 176.094 0.210 0.000 1.045 291 V CA 0.946 63.318 62.300 0.120 0.000 0.945 291 V CB 0.927 32.800 31.823 0.083 0.000 0.993 291 V HN 1.032 nan 8.190 nan 0.000 0.464 292 G N 4.385 113.247 108.800 0.103 0.000 2.796 292 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.571 292 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.571 292 G C -0.202 174.777 174.900 0.132 0.000 1.370 292 G CA -0.321 44.803 45.100 0.040 0.000 0.856 292 G HN 0.833 nan 8.290 nan 0.000 0.538 293 T N 1.029 115.622 114.554 0.065 0.000 2.723 293 T HA 0.490 4.839 4.350 -0.001 0.000 0.297 293 T C 0.540 175.381 174.700 0.236 0.000 0.925 293 T CA 0.206 62.370 62.100 0.106 0.000 1.030 293 T CB 0.792 69.681 68.868 0.036 0.000 0.905 293 T HN 0.848 nan 8.240 nan 0.000 0.502 294 L N 4.971 126.327 121.223 0.223 0.000 2.325 294 L HA 0.748 5.088 4.340 -0.001 0.000 0.278 294 L C -1.169 175.752 176.870 0.084 0.000 1.023 294 L CA -0.878 54.069 54.840 0.177 0.000 0.811 294 L CB 0.901 42.951 42.059 -0.015 0.000 1.249 294 L HN 0.603 nan 8.230 nan 0.000 0.431 295 I N 4.751 125.364 120.570 0.072 0.000 2.476 295 I HA 0.335 4.504 4.170 -0.001 0.000 0.281 295 I C -0.520 175.621 176.117 0.040 0.000 1.040 295 I CA 0.054 61.383 61.300 0.047 0.000 1.094 295 I CB 1.783 39.809 38.000 0.044 0.000 1.219 295 I HN 0.749 nan 8.210 nan 0.000 0.450 296 S N 3.775 119.493 115.700 0.030 0.000 2.709 296 S HA 0.588 5.058 4.470 -0.001 0.000 0.302 296 S C -0.172 174.442 174.600 0.024 0.000 1.127 296 S CA -0.645 57.572 58.200 0.029 0.000 0.905 296 S CB 2.511 65.727 63.200 0.027 0.000 1.151 296 S HN 0.486 nan 8.310 nan 0.000 0.510 297 N N -0.601 118.114 118.700 0.024 0.000 2.011 297 N HA 0.141 4.880 4.740 -0.001 0.000 0.228 297 N C 0.368 175.889 175.510 0.019 0.000 1.378 297 N CA 0.387 53.449 53.050 0.020 0.000 0.852 297 N CB 0.774 39.273 38.487 0.019 0.000 1.111 297 N HN 0.855 nan 8.380 nan 0.000 0.497 298 R N 2.053 122.567 120.500 0.024 0.000 3.588 298 R HA 0.206 4.546 4.340 -0.001 0.000 0.321 298 R C 0.352 176.661 176.300 0.014 0.000 0.664 298 R CA 0.935 57.049 56.100 0.023 0.000 1.038 298 R CB -2.216 28.102 30.300 0.030 0.000 0.907 298 R HN 0.399 nan 8.270 nan 0.000 0.358 299 K N 0.674 121.081 120.400 0.012 0.000 2.234 299 K HA 0.828 5.148 4.320 -0.001 0.000 0.277 299 K C 0.468 177.070 176.600 0.003 0.000 1.038 299 K CA 0.267 56.558 56.287 0.006 0.000 0.888 299 K CB 0.808 33.312 32.500 0.006 0.000 1.091 299 K HN 1.970 nan 8.250 nan 0.000 0.467 300 R N 0.000 120.499 120.500 -0.002 0.000 2.786 300 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 300 R CA 0.000 nan 56.100 nan 0.000 0.921 300 R CB 0.000 nan 30.300 nan 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535