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 3c23_1_A DATA FIRST_RESID 7 DATA SEQUENCE VPQELIEKIK LISPGTELRK ALDDIINANF GALIFLVDDP KKYEDVIQGG DATA SEQUENCE FWLDTDFSAE KLYELSKMDG AIVLSEDITK IYYANVHLVP DPTIPTGETG DATA SEQUENCE TRHRTAERLA KQTGKVVIAV SRRRNIISLY YKNYKYVVNQ VDFLISKVTQ DATA SEQUENCE AISTLEKYKD NFNKLLSELE VLELENRVTL ADVVRTLAKG FELLRIVEEI DATA SEQUENCE RPYIVELGEE GRLARMQLRE LTEDVDDLLV LLIMDYSSEE VEEETAQNIL DATA SEQUENCE QDFITRREPS PISISRVLGY DVQQAAQLDD VLVSARGYRL LKTVARIPLS DATA SEQUENCE IGYNVVRMFK TLDQISKASV EDLKKVEGIG EKRARAISES ISSLKHRKT 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.005 176.094 -0.148 0.000 1.182 7 V CA 0.000 62.227 62.300 -0.121 0.000 1.235 7 V CB 0.000 31.724 31.823 -0.164 0.000 1.184 8 P HA 0.074 nan 4.420 nan 0.000 0.264 8 P C 0.789 177.987 177.300 -0.169 0.000 1.183 8 P CA 0.148 63.169 63.100 -0.133 0.000 0.763 8 P CB 0.715 32.345 31.700 -0.117 0.000 0.807 9 Q N 2.710 122.448 119.800 -0.104 0.000 2.297 9 Q HA -0.240 4.102 4.340 0.003 0.000 0.208 9 Q C 1.767 177.693 176.000 -0.122 0.000 0.981 9 Q CA 1.811 57.548 55.803 -0.108 0.000 0.876 9 Q CB -0.387 28.312 28.738 -0.065 0.000 0.921 9 Q HN 0.618 nan 8.270 nan 0.000 0.446 10 E N -0.960 119.187 120.200 -0.088 0.000 2.072 10 E HA -0.193 4.159 4.350 0.003 0.000 0.191 10 E C 1.690 178.177 176.600 -0.189 0.000 0.985 10 E CA 1.140 57.514 56.400 -0.044 0.000 0.801 10 E CB -0.137 29.647 29.700 0.139 0.000 0.750 10 E HN 0.430 nan 8.360 nan 0.000 0.452 11 L N 0.878 121.906 121.223 -0.325 0.000 2.109 11 L HA -0.030 4.312 4.340 0.003 0.000 0.207 11 L C 2.074 178.691 176.870 -0.421 0.000 1.086 11 L CA 1.269 55.836 54.840 -0.456 0.000 0.760 11 L CB -0.227 41.419 42.059 -0.688 0.000 0.910 11 L HN 0.203 nan 8.230 nan 0.000 0.437 12 I N -0.345 120.011 120.570 -0.357 0.000 2.335 12 I HA -0.239 3.933 4.170 0.003 0.000 0.251 12 I C 2.249 178.204 176.117 -0.271 0.000 1.129 12 I CA 0.874 61.980 61.300 -0.324 0.000 1.402 12 I CB -0.401 37.455 38.000 -0.240 0.000 1.069 12 I HN 0.311 nan 8.210 nan 0.000 0.424 13 E N 0.863 120.917 120.200 -0.245 0.000 2.153 13 E HA -0.173 4.179 4.350 0.003 0.000 0.194 13 E C 2.050 178.504 176.600 -0.244 0.000 0.988 13 E CA 0.973 57.248 56.400 -0.209 0.000 0.811 13 E CB -0.116 29.478 29.700 -0.177 0.000 0.746 13 E HN 0.369 nan 8.360 nan 0.000 0.466 14 K N 0.366 120.564 120.400 -0.338 0.000 2.243 14 K HA 0.103 4.425 4.320 0.003 0.000 0.201 14 K C 2.204 178.658 176.600 -0.244 0.000 1.051 14 K CA 0.190 56.280 56.287 -0.328 0.000 0.970 14 K CB -0.101 32.106 32.500 -0.488 0.000 0.755 14 K HN 0.208 nan 8.250 nan 0.000 0.465 15 I N 1.018 121.409 120.570 -0.299 0.000 2.394 15 I HA -0.235 3.937 4.170 0.003 0.000 0.251 15 I C 1.937 177.946 176.117 -0.179 0.000 1.136 15 I CA 1.043 62.166 61.300 -0.296 0.000 1.425 15 I CB -0.146 37.553 38.000 -0.502 0.000 1.079 15 I HN 0.118 nan 8.210 nan 0.000 0.425 16 K N 0.809 121.108 120.400 -0.168 0.000 2.211 16 K HA -0.162 4.160 4.320 0.003 0.000 0.204 16 K C 2.015 178.563 176.600 -0.086 0.000 1.047 16 K CA 1.190 57.409 56.287 -0.114 0.000 0.935 16 K CB -0.173 32.262 32.500 -0.109 0.000 0.728 16 K HN 0.347 nan 8.250 nan 0.000 0.452 17 L N 0.837 122.002 121.223 -0.097 0.000 2.131 17 L HA -0.117 4.225 4.340 0.003 0.000 0.210 17 L C 1.920 178.763 176.870 -0.045 0.000 1.092 17 L CA 0.966 55.760 54.840 -0.078 0.000 0.759 17 L CB -0.316 41.691 42.059 -0.087 0.000 0.903 17 L HN 0.287 nan 8.230 nan 0.000 0.435 18 I N -4.738 115.815 120.570 -0.027 0.000 3.762 18 I HA 0.267 4.439 4.170 0.003 0.000 0.333 18 I C 0.114 176.245 176.117 0.023 0.000 1.566 18 I CA -0.365 60.942 61.300 0.012 0.000 1.129 18 I CB 0.248 38.273 38.000 0.041 0.000 1.218 18 I HN -0.124 nan 8.210 nan 0.000 0.456 19 S N 2.755 118.456 115.700 0.001 0.000 2.584 19 S HA 0.381 4.853 4.470 0.003 0.000 0.273 19 S C -2.290 172.321 174.600 0.019 0.000 1.311 19 S CA -0.780 57.426 58.200 0.010 0.000 1.034 19 S CB 0.570 63.762 63.200 -0.014 0.000 0.939 19 S HN 0.154 nan 8.310 nan 0.000 0.513 20 P HA 0.132 nan 4.420 nan 0.000 0.263 20 P C 0.977 178.288 177.300 0.017 0.000 1.175 20 P CA 1.183 64.299 63.100 0.027 0.000 0.761 20 P CB 0.182 31.900 31.700 0.030 0.000 0.794 21 G N 1.467 110.278 108.800 0.018 0.000 2.307 21 G HA2 -0.185 3.777 3.960 0.003 0.000 0.210 21 G HA3 -0.185 3.777 3.960 0.003 0.000 0.210 21 G C 0.272 175.182 174.900 0.017 0.000 1.005 21 G CA 0.143 45.252 45.100 0.014 0.000 0.634 21 G HN 0.798 nan 8.290 nan 0.000 0.496 22 T N -0.683 113.882 114.554 0.019 0.000 2.909 22 T HA 0.624 4.976 4.350 0.003 0.000 0.289 22 T C 1.190 175.923 174.700 0.055 0.000 1.005 22 T CA 0.378 62.491 62.100 0.022 0.000 1.084 22 T CB 1.931 70.799 68.868 0.002 0.000 0.975 22 T HN 0.038 nan 8.240 nan 0.000 0.509 23 E N 0.863 121.115 120.200 0.087 0.000 2.085 23 E HA -0.105 4.247 4.350 0.003 0.000 0.194 23 E C 1.876 178.612 176.600 0.227 0.000 0.994 23 E CA 0.645 57.149 56.400 0.173 0.000 0.801 23 E CB -0.413 29.469 29.700 0.304 0.000 0.743 23 E HN 0.603 nan 8.360 nan 0.000 0.453 24 L N 1.484 122.806 121.223 0.164 0.000 2.012 24 L HA -0.202 4.140 4.340 0.003 0.000 0.210 24 L C 2.475 179.426 176.870 0.135 0.000 1.073 24 L CA 1.885 56.819 54.840 0.156 0.000 0.748 24 L CB -0.590 41.466 42.059 -0.004 0.000 0.891 24 L HN -0.018 nan 8.230 nan 0.000 0.431 25 R N -0.067 120.484 120.500 0.085 0.000 2.115 25 R HA -0.177 4.165 4.340 0.003 0.000 0.230 25 R C 2.315 178.661 176.300 0.076 0.000 1.111 25 R CA 1.856 58.001 56.100 0.075 0.000 0.976 25 R CB -0.453 29.879 30.300 0.054 0.000 0.870 25 R HN 0.410 nan 8.270 nan 0.000 0.445 26 K N -0.437 120.009 120.400 0.077 0.000 2.026 26 K HA -0.076 4.246 4.320 0.003 0.000 0.208 26 K C 1.877 178.510 176.600 0.054 0.000 1.048 26 K CA 1.582 57.900 56.287 0.052 0.000 0.929 26 K CB -0.279 32.251 32.500 0.049 0.000 0.713 26 K HN 0.273 nan 8.250 nan 0.000 0.439 27 A N 0.959 123.844 122.820 0.109 0.000 1.873 27 A HA -0.114 4.208 4.320 0.003 0.000 0.215 27 A C 2.090 179.766 177.584 0.152 0.000 1.186 27 A CA 1.278 53.395 52.037 0.133 0.000 0.616 27 A CB -0.666 18.459 19.000 0.208 0.000 0.823 27 A HN 0.296 nan 8.150 nan 0.000 0.442 28 L N -0.431 120.879 121.223 0.146 0.000 2.079 28 L HA -0.204 4.138 4.340 0.003 0.000 0.210 28 L C 1.947 178.883 176.870 0.109 0.000 1.081 28 L CA 1.412 56.335 54.840 0.138 0.000 0.752 28 L CB -0.662 41.468 42.059 0.119 0.000 0.896 28 L HN 0.320 nan 8.230 nan 0.000 0.433 29 D N -0.246 120.198 120.400 0.074 0.000 2.178 29 D HA -0.154 4.488 4.640 0.003 0.000 0.202 29 D C 1.768 178.080 176.300 0.020 0.000 0.974 29 D CA 0.963 54.988 54.000 0.041 0.000 0.841 29 D CB -0.064 40.748 40.800 0.022 0.000 0.953 29 D HN 0.268 nan 8.370 nan 0.000 0.478 30 D N 0.343 120.746 120.400 0.005 0.000 2.097 30 D HA -0.050 4.592 4.640 0.003 0.000 0.197 30 D C 2.305 178.667 176.300 0.103 0.000 0.984 30 D CA 0.370 54.320 54.000 -0.084 0.000 0.826 30 D CB -0.208 40.411 40.800 -0.301 0.000 0.973 30 D HN 0.231 nan 8.370 nan 0.000 0.460 31 I N 0.810 121.546 120.570 0.276 0.000 2.208 31 I HA -0.246 3.926 4.170 0.003 0.000 0.245 31 I C 2.214 178.427 176.117 0.159 0.000 1.097 31 I CA 0.516 62.038 61.300 0.370 0.000 1.363 31 I CB -0.095 38.105 38.000 0.333 0.000 1.051 31 I HN 0.037 nan 8.210 nan 0.000 0.413 32 I N 0.921 121.550 120.570 0.098 0.000 2.142 32 I HA -0.266 3.906 4.170 0.003 0.000 0.240 32 I C 2.279 178.385 176.117 -0.020 0.000 1.078 32 I CA 1.615 62.940 61.300 0.041 0.000 1.343 32 I CB -1.430 36.595 38.000 0.041 0.000 1.046 32 I HN 0.338 nan 8.210 nan 0.000 0.405 33 N N 1.417 120.098 118.700 -0.031 0.000 2.104 33 N HA -0.136 4.606 4.740 0.003 0.000 0.190 33 N C 1.627 177.058 175.510 -0.132 0.000 1.024 33 N CA 1.639 54.650 53.050 -0.066 0.000 0.853 33 N CB -0.235 38.213 38.487 -0.065 0.000 1.008 33 N HN 0.346 nan 8.380 nan 0.000 0.424 34 A N 0.396 123.089 122.820 -0.211 0.000 2.259 34 A HA 0.063 4.385 4.320 0.003 0.000 0.208 34 A C 0.416 177.554 177.584 -0.743 0.000 1.201 34 A CA -0.118 51.615 52.037 -0.506 0.000 0.824 34 A CB -0.267 18.324 19.000 -0.682 0.000 0.838 34 A HN 0.276 nan 8.150 nan 0.000 0.485 35 N N -1.226 117.256 118.700 -0.364 0.000 2.725 35 N HA -0.154 4.588 4.740 0.003 0.000 0.249 35 N C -0.910 174.525 175.510 -0.124 0.000 1.103 35 N CA 1.009 53.935 53.050 -0.206 0.000 0.707 35 N CB -1.259 37.140 38.487 -0.146 0.000 1.043 35 N HN 0.416 nan 8.380 nan 0.000 0.553 36 F N 0.436 120.428 119.950 0.070 0.000 2.380 36 F HA 0.658 5.187 4.527 0.003 0.000 0.321 36 F C 1.653 177.489 175.800 0.058 0.000 1.103 36 F CA -0.424 57.605 58.000 0.049 0.000 1.067 36 F CB 0.517 39.536 39.000 0.031 0.000 1.265 36 F HN -0.068 nan 8.300 nan 0.000 0.517 37 G N -0.835 108.126 108.800 0.268 0.000 2.667 37 G HA2 0.795 4.757 3.960 0.003 0.000 0.310 37 G HA3 0.795 4.757 3.960 0.003 0.000 0.310 37 G C -1.739 173.247 174.900 0.144 0.000 1.259 37 G CA -0.474 44.729 45.100 0.171 0.000 1.019 37 G HN 0.948 nan 8.290 nan 0.000 0.496 38 A N -1.273 121.613 122.820 0.110 0.000 2.586 38 A HA 0.652 4.974 4.320 0.003 0.000 0.291 38 A C -2.159 175.463 177.584 0.063 0.000 1.062 38 A CA -0.474 51.617 52.037 0.091 0.000 0.666 38 A CB 1.688 20.759 19.000 0.119 0.000 1.281 38 A HN 1.783 nan 8.150 nan 0.000 0.421 39 L N 1.993 123.254 121.223 0.063 0.000 2.573 39 L HA 0.575 4.917 4.340 0.003 0.000 0.260 39 L C -1.727 175.199 176.870 0.094 0.000 0.997 39 L CA -0.242 54.623 54.840 0.043 0.000 0.890 39 L CB 1.120 43.178 42.059 -0.002 0.000 1.179 39 L HN 0.555 nan 8.230 nan 0.000 0.439 40 I N 4.190 124.835 120.570 0.125 0.000 2.331 40 I HA 0.336 4.508 4.170 0.003 0.000 0.292 40 I C -0.459 175.803 176.117 0.241 0.000 0.998 40 I CA -0.443 60.959 61.300 0.170 0.000 1.267 40 I CB 1.058 39.148 38.000 0.150 0.000 1.386 40 I HN 0.428 nan 8.210 nan 0.000 0.476 41 F N 7.822 127.804 119.950 0.053 0.000 2.426 41 F HA 0.522 5.051 4.527 0.003 0.000 0.348 41 F C -0.927 174.896 175.800 0.038 0.000 1.124 41 F CA -1.572 56.443 58.000 0.025 0.000 1.008 41 F CB 1.188 40.189 39.000 0.002 0.000 1.139 41 F HN 0.145 nan 8.300 nan 0.000 0.452 42 L N 7.574 128.762 121.223 -0.060 0.000 2.264 42 L HA 0.504 4.846 4.340 0.003 0.000 0.287 42 L C -0.442 176.177 176.870 -0.418 0.000 1.039 42 L CA -0.603 54.128 54.840 -0.183 0.000 0.829 42 L CB 1.043 43.074 42.059 -0.047 0.000 1.211 42 L HN 0.456 nan 8.230 nan 0.000 0.427 43 V N -0.888 118.770 119.914 -0.427 0.000 2.864 43 V HA 0.628 4.750 4.120 0.003 0.000 0.314 43 V C 0.198 176.274 176.094 -0.031 0.000 1.073 43 V CA -0.635 61.429 62.300 -0.394 0.000 0.956 43 V CB 2.204 33.647 31.823 -0.634 0.000 1.023 43 V HN 0.469 nan 8.190 nan 0.000 0.435 44 D N 0.979 121.408 120.400 0.049 0.000 2.305 44 D HA 0.157 4.799 4.640 0.003 0.000 0.206 44 D C -0.119 176.257 176.300 0.127 0.000 0.974 44 D CA 1.353 55.418 54.000 0.108 0.000 0.871 44 D CB 0.386 41.242 40.800 0.092 0.000 0.947 44 D HN 0.897 nan 8.370 nan 0.000 0.516 45 D N -1.710 118.767 120.400 0.128 0.000 2.478 45 D HA 0.197 4.839 4.640 0.003 0.000 0.240 45 D C -2.176 174.177 176.300 0.089 0.000 1.364 45 D CA -1.582 52.452 54.000 0.056 0.000 0.987 45 D CB 1.982 42.813 40.800 0.051 0.000 1.328 45 D HN -0.256 nan 8.370 nan 0.000 0.584 46 P HA -0.132 nan 4.420 nan 0.000 0.216 46 P C 0.795 178.162 177.300 0.112 0.000 1.150 46 P CA 1.189 64.335 63.100 0.076 0.000 0.837 46 P CB 0.262 31.965 31.700 0.005 0.000 0.786 47 K N -0.072 120.331 120.400 0.004 0.000 2.211 47 K HA -0.131 4.191 4.320 0.003 0.000 0.204 47 K C 1.768 178.326 176.600 -0.071 0.000 1.047 47 K CA 1.180 57.447 56.287 -0.034 0.000 0.935 47 K CB -0.278 32.185 32.500 -0.061 0.000 0.728 47 K HN 0.193 nan 8.250 nan 0.000 0.452 48 K N -0.250 120.078 120.400 -0.121 0.000 2.486 48 K HA -0.060 4.262 4.320 0.003 0.000 0.194 48 K C 0.088 176.263 176.600 -0.709 0.000 1.033 48 K CA 0.784 56.826 56.287 -0.407 0.000 1.004 48 K CB 0.281 32.467 32.500 -0.522 0.000 0.798 48 K HN 0.211 nan 8.250 nan 0.000 0.495 49 Y N 0.015 120.340 120.300 0.043 0.000 2.712 49 Y HA 0.088 4.640 4.550 0.003 0.000 0.250 49 Y C 0.701 176.635 175.900 0.057 0.000 1.101 49 Y CA -0.678 57.476 58.100 0.091 0.000 1.118 49 Y CB 0.137 38.729 38.460 0.220 0.000 1.203 49 Y HN 0.091 nan 8.280 nan 0.000 0.587 50 E N -0.720 119.531 120.200 0.084 0.000 2.472 50 E HA -0.139 4.213 4.350 0.003 0.000 0.200 50 E C 0.005 176.603 176.600 -0.003 0.000 1.046 50 E CA 1.500 57.918 56.400 0.030 0.000 0.871 50 E CB -0.092 29.604 29.700 -0.007 0.000 0.806 50 E HN 0.460 nan 8.360 nan 0.000 0.533 51 D N 1.276 121.682 120.400 0.009 0.000 2.271 51 D HA -0.098 4.544 4.640 0.003 0.000 0.206 51 D C 1.972 178.255 176.300 -0.027 0.000 0.967 51 D CA 1.032 55.020 54.000 -0.019 0.000 0.867 51 D CB 0.275 41.062 40.800 -0.021 0.000 0.960 51 D HN 0.306 nan 8.370 nan 0.000 0.509 52 V N -1.684 118.242 119.914 0.019 0.000 3.660 52 V HA 0.330 4.452 4.120 0.003 0.000 0.276 52 V C 0.444 176.498 176.094 -0.067 0.000 1.317 52 V CA -0.241 62.041 62.300 -0.031 0.000 1.097 52 V CB -0.372 31.450 31.823 -0.003 0.000 0.863 52 V HN -0.017 nan 8.190 nan 0.000 0.438 53 I N 1.952 122.497 120.570 -0.043 0.000 2.354 53 I HA 0.540 4.712 4.170 0.003 0.000 0.292 53 I C -0.388 175.625 176.117 -0.172 0.000 0.989 53 I CA -0.133 61.092 61.300 -0.126 0.000 1.188 53 I CB 1.558 39.433 38.000 -0.208 0.000 1.342 53 I HN 0.308 nan 8.210 nan 0.000 0.457 54 Q N 3.979 123.685 119.800 -0.156 0.000 2.389 54 Q HA 0.552 4.894 4.340 0.003 0.000 0.277 54 Q C 0.335 176.297 176.000 -0.063 0.000 1.082 54 Q CA -0.605 55.130 55.803 -0.113 0.000 0.810 54 Q CB 2.682 31.344 28.738 -0.126 0.000 1.374 54 Q HN 0.866 nan 8.270 nan 0.000 0.422 55 G N 1.293 110.059 108.800 -0.056 0.000 2.582 55 G HA2 -0.096 3.866 3.960 0.003 0.000 0.288 55 G HA3 -0.096 3.866 3.960 0.003 0.000 0.288 55 G C 0.465 175.317 174.900 -0.079 0.000 1.247 55 G CA 0.137 45.196 45.100 -0.068 0.000 0.972 55 G HN 1.577 nan 8.290 nan 0.000 0.557 56 G N -2.515 106.187 108.800 -0.164 0.000 2.698 56 G HA2 0.261 4.223 3.960 0.003 0.000 0.233 56 G HA3 0.261 4.223 3.960 0.003 0.000 0.233 56 G C -0.257 174.470 174.900 -0.288 0.000 1.352 56 G CA 0.374 45.395 45.100 -0.131 0.000 0.879 56 G HN 1.703 nan 8.290 nan 0.000 0.567 57 F N -0.694 119.421 119.950 0.275 0.000 2.520 57 F HA 0.540 5.069 4.527 0.003 0.000 0.322 57 F C 0.414 176.433 175.800 0.365 0.000 1.103 57 F CA -0.745 57.416 58.000 0.269 0.000 0.926 57 F CB 1.789 40.875 39.000 0.143 0.000 1.154 57 F HN 0.652 nan 8.300 nan 0.000 0.453 58 W N 5.907 127.361 121.300 0.256 0.000 2.387 58 W HA 0.314 4.976 4.660 0.003 0.000 0.310 58 W C -0.963 175.567 176.519 0.019 0.000 1.181 58 W CA -0.546 56.782 57.345 -0.029 0.000 1.333 58 W CB 0.991 30.404 29.460 -0.079 0.000 1.286 58 W HN 0.523 nan 8.180 nan 0.000 0.455 59 L N 4.356 125.279 121.223 -0.499 0.000 2.362 59 L HA 0.024 4.366 4.340 0.003 0.000 0.204 59 L C 0.962 177.429 176.870 -0.671 0.000 1.060 59 L CA 0.874 55.457 54.840 -0.428 0.000 0.827 59 L CB -1.259 40.669 42.059 -0.219 0.000 1.027 59 L HN 0.506 nan 8.230 nan 0.000 0.474 60 D N 0.546 120.357 120.400 -0.982 0.000 2.890 60 D HA -0.211 4.431 4.640 0.003 0.000 0.226 60 D C 0.071 176.141 176.300 -0.384 0.000 1.207 60 D CA 0.935 54.472 54.000 -0.770 0.000 0.764 60 D CB -0.445 39.810 40.800 -0.909 0.000 0.948 60 D HN 0.287 nan 8.370 nan 0.000 0.404 61 T N 0.456 114.825 114.554 -0.308 0.000 2.831 61 T HA 0.408 4.760 4.350 0.003 0.000 0.287 61 T C -1.060 173.547 174.700 -0.154 0.000 1.070 61 T CA -0.799 61.187 62.100 -0.191 0.000 1.010 61 T CB 1.081 69.852 68.868 -0.162 0.000 1.264 61 T HN -0.004 nan 8.240 nan 0.000 0.532 62 D N 1.567 121.907 120.400 -0.100 0.000 2.389 62 D HA 0.262 4.904 4.640 0.003 0.000 0.247 62 D C -0.236 176.045 176.300 -0.033 0.000 1.128 62 D CA 0.022 53.989 54.000 -0.054 0.000 0.884 62 D CB 0.274 41.052 40.800 -0.037 0.000 1.194 62 D HN 0.374 nan 8.370 nan 0.000 0.441 63 F N 1.521 121.399 119.950 -0.120 0.000 2.485 63 F HA 0.290 4.819 4.527 0.003 0.000 0.327 63 F C 0.415 176.180 175.800 -0.059 0.000 1.203 63 F CA 0.209 58.152 58.000 -0.095 0.000 1.295 63 F CB 0.738 39.680 39.000 -0.096 0.000 1.191 63 F HN 0.182 nan 8.300 nan 0.000 0.588 64 S N 2.891 117.730 115.700 -1.435 0.000 2.579 64 S HA 0.518 4.990 4.470 0.003 0.000 0.290 64 S C 0.073 173.994 174.600 -1.131 0.000 1.123 64 S CA -0.314 57.351 58.200 -0.892 0.000 0.894 64 S CB 0.620 63.586 63.200 -0.389 0.000 1.095 64 S HN 1.277 nan 8.310 nan 0.000 0.450 65 A N 3.386 125.865 122.820 -0.568 0.000 1.908 65 A HA -0.064 4.258 4.320 0.003 0.000 0.218 65 A C 1.639 179.122 177.584 -0.170 0.000 1.181 65 A CA 2.413 54.303 52.037 -0.245 0.000 0.627 65 A CB -1.094 17.887 19.000 -0.031 0.000 0.818 65 A HN 0.900 nan 8.150 nan 0.000 0.445 66 E N 0.200 120.310 120.200 -0.151 0.000 2.058 66 E HA -0.167 4.185 4.350 0.003 0.000 0.194 66 E C 2.058 178.642 176.600 -0.026 0.000 0.997 66 E CA 1.658 58.032 56.400 -0.044 0.000 0.801 66 E CB -0.182 29.488 29.700 -0.051 0.000 0.746 66 E HN 0.630 nan 8.360 nan 0.000 0.450 67 K N 0.085 120.387 120.400 -0.163 0.000 2.057 67 K HA -0.134 4.188 4.320 0.003 0.000 0.207 67 K C 2.171 178.697 176.600 -0.122 0.000 1.049 67 K CA 0.977 57.171 56.287 -0.155 0.000 0.931 67 K CB -0.308 32.061 32.500 -0.219 0.000 0.714 67 K HN 0.059 nan 8.250 nan 0.000 0.440 68 L N 0.777 121.897 121.223 -0.171 0.000 2.042 68 L HA -0.223 4.119 4.340 0.003 0.000 0.210 68 L C 2.258 179.166 176.870 0.063 0.000 1.076 68 L CA 1.604 56.434 54.840 -0.016 0.000 0.749 68 L CB -0.668 41.443 42.059 0.086 0.000 0.893 68 L HN 0.193 nan 8.230 nan 0.000 0.432 69 Y N 0.018 120.299 120.300 -0.030 0.000 2.145 69 Y HA -0.313 4.239 4.550 0.003 0.000 0.286 69 Y C 2.505 178.396 175.900 -0.016 0.000 1.145 69 Y CA 1.978 60.094 58.100 0.027 0.000 1.148 69 Y CB -0.039 38.446 38.460 0.041 0.000 0.981 69 Y HN 0.275 nan 8.280 nan 0.000 0.507 70 E N 0.293 120.394 120.200 -0.164 0.000 2.038 70 E HA -0.199 4.153 4.350 0.003 0.000 0.195 70 E C 1.901 178.321 176.600 -0.301 0.000 1.000 70 E CA 1.525 57.751 56.400 -0.291 0.000 0.803 70 E CB -0.483 29.139 29.700 -0.129 0.000 0.750 70 E HN 0.380 nan 8.360 nan 0.000 0.448 71 L N 0.673 121.788 121.223 -0.181 0.000 2.187 71 L HA -0.126 4.216 4.340 0.003 0.000 0.213 71 L C 2.229 179.000 176.870 -0.164 0.000 1.100 71 L CA 1.896 56.653 54.840 -0.139 0.000 0.765 71 L CB -1.446 40.581 42.059 -0.053 0.000 0.904 71 L HN 0.206 nan 8.230 nan 0.000 0.437 72 S N -1.548 114.030 115.700 -0.204 0.000 2.547 72 S HA -0.134 4.338 4.470 0.003 0.000 0.235 72 S C 1.746 176.076 174.600 -0.450 0.000 0.980 72 S CA 0.481 58.564 58.200 -0.195 0.000 0.941 72 S CB -0.279 62.892 63.200 -0.047 0.000 0.763 72 S HN 0.457 nan 8.310 nan 0.000 0.532 73 K N 0.076 120.091 120.400 -0.642 0.000 2.296 73 K HA 0.224 4.546 4.320 0.003 0.000 0.200 73 K C 0.744 177.101 176.600 -0.406 0.000 1.048 73 K CA 0.417 56.213 56.287 -0.819 0.000 0.966 73 K CB -0.093 31.956 32.500 -0.753 0.000 0.754 73 K HN 0.458 nan 8.250 nan 0.000 0.466 74 M N 1.372 120.819 119.600 -0.254 0.000 2.247 74 M HA 0.078 4.560 4.480 0.003 0.000 0.326 74 M C -0.007 176.249 176.300 -0.073 0.000 1.134 74 M CA -0.036 55.191 55.300 -0.122 0.000 1.136 74 M CB 0.791 33.357 32.600 -0.056 0.000 1.454 74 M HN 0.000 nan 8.290 nan 0.000 0.467 75 D N 0.434 120.819 120.400 -0.024 0.000 2.423 75 D HA 0.603 5.245 4.640 0.003 0.000 0.255 75 D C 0.452 176.764 176.300 0.020 0.000 1.174 75 D CA 0.375 54.371 54.000 -0.006 0.000 1.008 75 D CB 1.146 41.942 40.800 -0.006 0.000 1.101 75 D HN 0.818 nan 8.370 nan 0.000 0.516 76 G N -0.834 107.974 108.800 0.014 0.000 2.660 76 G HA2 0.256 4.218 3.960 0.003 0.000 0.247 76 G HA3 0.256 4.218 3.960 0.003 0.000 0.247 76 G C -0.752 174.178 174.900 0.050 0.000 1.328 76 G CA -0.243 44.873 45.100 0.027 0.000 0.884 76 G HN 0.735 nan 8.290 nan 0.000 0.531 77 A N -0.883 121.979 122.820 0.071 0.000 2.269 77 A HA 0.882 5.204 4.320 0.003 0.000 0.319 77 A C 0.049 177.719 177.584 0.142 0.000 1.110 77 A CA -0.378 51.715 52.037 0.094 0.000 0.847 77 A CB 0.846 19.895 19.000 0.081 0.000 1.161 77 A HN 1.284 nan 8.150 nan 0.000 0.497 78 I N 0.781 121.451 120.570 0.166 0.000 2.498 78 I HA 0.365 4.537 4.170 0.003 0.000 0.290 78 I C -1.014 175.251 176.117 0.246 0.000 1.032 78 I CA -0.796 60.624 61.300 0.199 0.000 1.073 78 I CB 2.199 40.293 38.000 0.157 0.000 1.251 78 I HN 0.280 nan 8.210 nan 0.000 0.426 79 V N 7.058 127.156 119.914 0.305 0.000 2.370 79 V HA 0.482 4.604 4.120 0.003 0.000 0.283 79 V C 0.041 176.280 176.094 0.242 0.000 1.023 79 V CA -0.440 62.054 62.300 0.323 0.000 0.857 79 V CB 1.357 33.475 31.823 0.492 0.000 0.985 79 V HN 0.476 nan 8.190 nan 0.000 0.443 80 L N 3.392 124.689 121.223 0.122 0.000 2.303 80 L HA 0.653 4.995 4.340 0.003 0.000 0.266 80 L C 0.609 177.467 176.870 -0.020 0.000 1.011 80 L CA -0.606 54.229 54.840 -0.009 0.000 0.818 80 L CB 2.394 44.430 42.059 -0.039 0.000 1.326 80 L HN 0.737 nan 8.230 nan 0.000 0.435 81 S N -0.990 114.613 115.700 -0.160 0.000 2.603 81 S HA 0.137 4.609 4.470 0.003 0.000 0.268 81 S C 0.630 175.192 174.600 -0.062 0.000 1.317 81 S CA -0.558 57.635 58.200 -0.013 0.000 1.012 81 S CB 1.211 64.350 63.200 -0.102 0.000 0.926 81 S HN 0.697 nan 8.310 nan 0.000 0.539 82 E N 0.662 120.850 120.200 -0.020 0.000 2.265 82 E HA -0.158 4.194 4.350 0.003 0.000 0.196 82 E C 0.579 177.133 176.600 -0.076 0.000 0.996 82 E CA 1.355 57.726 56.400 -0.047 0.000 0.832 82 E CB -0.159 29.533 29.700 -0.012 0.000 0.756 82 E HN 0.909 nan 8.360 nan 0.000 0.491 83 D N -0.001 120.353 120.400 -0.077 0.000 2.325 83 D HA -0.044 4.598 4.640 0.003 0.000 0.225 83 D C 0.329 176.530 176.300 -0.167 0.000 1.096 83 D CA -0.185 53.758 54.000 -0.095 0.000 0.844 83 D CB -0.091 40.676 40.800 -0.055 0.000 0.925 83 D HN 0.010 nan 8.370 nan 0.000 0.513 84 I N 1.243 121.665 120.570 -0.247 0.000 6.697 84 I HA -0.271 3.901 4.170 0.003 0.000 0.126 84 I C 0.828 176.700 176.117 -0.408 0.000 1.764 84 I CA 1.270 62.286 61.300 -0.473 0.000 2.245 84 I CB -3.201 34.432 38.000 -0.612 0.000 3.404 84 I HN 0.427 nan 8.210 nan 0.000 0.228 85 T N -3.377 111.057 114.554 -0.201 0.000 2.975 85 T HA 0.234 4.586 4.350 0.003 0.000 0.257 85 T C 0.716 175.388 174.700 -0.047 0.000 1.003 85 T CA -0.094 61.969 62.100 -0.061 0.000 0.932 85 T CB 1.297 70.137 68.868 -0.046 0.000 1.087 85 T HN 0.235 nan 8.240 nan 0.000 0.512 86 K N 0.941 121.234 120.400 -0.178 0.000 2.435 86 K HA 0.624 4.946 4.320 0.003 0.000 0.251 86 K C -1.371 174.994 176.600 -0.391 0.000 0.954 86 K CA -0.708 55.379 56.287 -0.334 0.000 0.820 86 K CB 2.770 34.899 32.500 -0.619 0.000 1.292 86 K HN 0.207 nan 8.250 nan 0.000 0.436 87 I N 3.067 123.427 120.570 -0.350 0.000 2.411 87 I HA 0.185 4.357 4.170 0.003 0.000 0.284 87 I C 0.176 176.079 176.117 -0.358 0.000 1.012 87 I CA -0.498 60.670 61.300 -0.221 0.000 1.119 87 I CB 0.791 38.754 38.000 -0.062 0.000 1.261 87 I HN 0.528 nan 8.210 nan 0.000 0.448 88 Y N 5.545 125.772 120.300 -0.122 0.000 2.177 88 Y HA 0.083 4.635 4.550 0.003 0.000 0.291 88 Y C 0.296 175.955 175.900 -0.402 0.000 1.117 88 Y CA 0.755 58.641 58.100 -0.357 0.000 1.114 88 Y CB -0.154 38.287 38.460 -0.032 0.000 1.017 88 Y HN 0.346 nan 8.280 nan 0.000 0.505 89 Y N -1.713 118.717 120.300 0.217 0.000 2.633 89 Y HA 0.722 5.274 4.550 0.003 0.000 0.339 89 Y C -0.282 175.726 175.900 0.180 0.000 1.045 89 Y CA -1.709 56.529 58.100 0.231 0.000 1.098 89 Y CB 1.576 40.222 38.460 0.310 0.000 1.296 89 Y HN -0.131 nan 8.280 nan 0.000 0.494 90 A N 0.703 123.769 122.820 0.410 0.000 2.572 90 A HA 0.489 4.811 4.320 0.003 0.000 0.295 90 A C -0.030 177.757 177.584 0.337 0.000 1.072 90 A CA -0.428 51.782 52.037 0.289 0.000 0.691 90 A CB 1.110 20.229 19.000 0.198 0.000 1.291 90 A HN 1.018 nan 8.150 nan 0.000 0.404 91 N N -0.896 117.947 118.700 0.239 0.000 2.714 91 N HA -0.187 4.555 4.740 0.003 0.000 0.250 91 N C 0.171 175.764 175.510 0.138 0.000 1.117 91 N CA 0.508 53.684 53.050 0.209 0.000 0.719 91 N CB -1.073 37.633 38.487 0.365 0.000 1.081 91 N HN 1.413 nan 8.380 nan 0.000 0.557 92 V N -1.556 118.436 119.914 0.130 0.000 2.953 92 V HA 0.333 4.455 4.120 0.003 0.000 0.304 92 V C 0.450 176.599 176.094 0.091 0.000 1.073 92 V CA -0.433 61.907 62.300 0.067 0.000 1.064 92 V CB 1.514 33.331 31.823 -0.010 0.000 1.047 92 V HN 0.298 nan 8.190 nan 0.000 0.478 93 H N 2.908 121.946 119.070 -0.055 0.000 2.597 93 H HA 0.559 5.117 4.556 0.003 0.000 0.303 93 H C -0.872 174.410 175.328 -0.076 0.000 1.057 93 H CA -1.041 54.973 56.048 -0.056 0.000 1.261 93 H CB 1.151 30.881 29.762 -0.054 0.000 1.397 93 H HN 0.707 nan 8.280 nan 0.000 0.461 94 L N 6.200 127.482 121.223 0.099 0.000 2.305 94 L HA 0.207 4.549 4.340 0.003 0.000 0.281 94 L C -0.165 176.606 176.870 -0.165 0.000 1.085 94 L CA -0.880 53.903 54.840 -0.094 0.000 0.813 94 L CB 1.431 43.403 42.059 -0.145 0.000 1.157 94 L HN 0.499 nan 8.230 nan 0.000 0.436 95 V N 1.759 121.533 119.914 -0.233 0.000 2.320 95 V HA 0.523 4.645 4.120 0.003 0.000 0.268 95 V C -2.350 173.653 176.094 -0.153 0.000 1.021 95 V CA -1.365 60.801 62.300 -0.222 0.000 0.813 95 V CB 0.493 32.143 31.823 -0.289 0.000 1.054 95 V HN 0.539 nan 8.190 nan 0.000 0.444 96 P HA 0.325 nan 4.420 nan 0.000 0.284 96 P C -0.584 176.665 177.300 -0.084 0.000 1.287 96 P CA -0.312 62.717 63.100 -0.118 0.000 0.824 96 P CB 1.184 32.792 31.700 -0.153 0.000 1.180 97 D N 0.818 121.179 120.400 -0.065 0.000 2.426 97 D HA -0.000 4.642 4.640 0.003 0.000 0.261 97 D C -1.536 174.735 176.300 -0.050 0.000 1.245 97 D CA -1.235 52.735 54.000 -0.049 0.000 0.917 97 D CB 0.190 40.968 40.800 -0.038 0.000 1.123 97 D HN 0.083 nan 8.370 nan 0.000 0.508 98 P HA -0.023 nan 4.420 nan 0.000 0.237 98 P C 1.026 178.308 177.300 -0.030 0.000 1.178 98 P CA 0.727 63.805 63.100 -0.037 0.000 0.766 98 P CB 0.133 31.814 31.700 -0.032 0.000 0.876 99 T N -3.781 110.755 114.554 -0.029 0.000 3.100 99 T HA 0.114 4.466 4.350 0.003 0.000 0.253 99 T C 0.764 175.449 174.700 -0.024 0.000 1.118 99 T CA 0.030 62.116 62.100 -0.024 0.000 1.058 99 T CB -0.755 68.100 68.868 -0.022 0.000 0.953 99 T HN -0.029 nan 8.240 nan 0.000 0.515 100 I N 3.193 123.745 120.570 -0.030 0.000 2.452 100 I HA 0.260 4.432 4.170 0.003 0.000 0.287 100 I C -2.285 173.817 176.117 -0.025 0.000 1.079 100 I CA -2.427 58.855 61.300 -0.030 0.000 1.387 100 I CB 0.756 38.732 38.000 -0.039 0.000 1.404 100 I HN 0.005 nan 8.210 nan 0.000 0.522 101 P HA 0.070 nan 4.420 nan 0.000 0.268 101 P C -0.452 176.843 177.300 -0.007 0.000 1.205 101 P CA 0.060 63.154 63.100 -0.011 0.000 0.771 101 P CB 0.711 32.406 31.700 -0.007 0.000 0.858 102 T N 0.865 115.417 114.554 -0.002 0.000 2.993 102 T HA 0.530 4.882 4.350 0.003 0.000 0.312 102 T C 1.014 175.725 174.700 0.019 0.000 1.115 102 T CA -0.361 61.744 62.100 0.008 0.000 1.027 102 T CB 0.810 69.674 68.868 -0.007 0.000 1.116 102 T HN 0.345 nan 8.240 nan 0.000 0.464 103 G N 2.290 111.112 108.800 0.036 0.000 2.777 103 G HA2 0.141 4.103 3.960 0.003 0.000 0.211 103 G HA3 0.141 4.103 3.960 0.003 0.000 0.211 103 G C 0.427 175.349 174.900 0.038 0.000 1.149 103 G CA -0.028 45.092 45.100 0.034 0.000 0.785 103 G HN 0.645 nan 8.290 nan 0.000 0.536 104 E N 0.145 120.376 120.200 0.053 0.000 2.422 104 E HA 0.167 4.519 4.350 0.003 0.000 0.260 104 E C 0.664 177.285 176.600 0.036 0.000 1.108 104 E CA 0.292 56.728 56.400 0.060 0.000 0.943 104 E CB 1.066 30.828 29.700 0.103 0.000 0.961 104 E HN 0.005 nan 8.360 nan 0.000 0.443 105 T N -0.261 114.310 114.554 0.028 0.000 2.969 105 T HA 0.185 4.537 4.350 0.003 0.000 0.250 105 T C 0.569 175.285 174.700 0.028 0.000 1.021 105 T CA 0.306 62.417 62.100 0.019 0.000 1.003 105 T CB 0.597 69.468 68.868 0.005 0.000 1.040 105 T HN 0.489 nan 8.240 nan 0.000 0.492 106 G N 1.208 110.038 108.800 0.051 0.000 2.389 106 G HA2 0.415 4.377 3.960 0.003 0.000 0.317 106 G HA3 0.415 4.377 3.960 0.003 0.000 0.317 106 G C 1.155 176.101 174.900 0.077 0.000 1.137 106 G CA -0.065 45.077 45.100 0.070 0.000 0.870 106 G HN 0.183 nan 8.290 nan 0.000 0.496 107 T N -0.396 114.186 114.554 0.046 0.000 2.803 107 T HA -0.219 4.133 4.350 0.003 0.000 0.269 107 T C 2.071 176.773 174.700 0.004 0.000 1.052 107 T CA 1.296 63.408 62.100 0.020 0.000 1.136 107 T CB -0.137 68.735 68.868 0.006 0.000 0.864 107 T HN 0.489 nan 8.240 nan 0.000 0.467 108 R N 0.194 120.710 120.500 0.026 0.000 2.066 108 R HA -0.122 4.220 4.340 0.003 0.000 0.232 108 R C 2.582 178.779 176.300 -0.172 0.000 1.131 108 R CA 1.591 57.661 56.100 -0.051 0.000 0.955 108 R CB -0.352 29.938 30.300 -0.017 0.000 0.851 108 R HN 0.611 nan 8.270 nan 0.000 0.432 109 H N -0.321 118.730 119.070 -0.032 0.000 2.403 109 H HA 0.019 4.577 4.556 0.003 0.000 0.298 109 H C 2.235 177.460 175.328 -0.171 0.000 1.059 109 H CA 1.090 57.095 56.048 -0.073 0.000 1.363 109 H CB 0.129 29.921 29.762 0.051 0.000 1.410 109 H HN 0.220 nan 8.280 nan 0.000 0.528 110 R N 0.159 120.660 120.500 0.001 0.000 2.083 110 R HA -0.105 4.237 4.340 0.003 0.000 0.237 110 R C 2.411 178.631 176.300 -0.134 0.000 1.137 110 R CA 1.923 57.992 56.100 -0.051 0.000 0.951 110 R CB -0.396 29.893 30.300 -0.017 0.000 0.851 110 R HN 0.183 nan 8.270 nan 0.000 0.434 111 T N 0.915 115.389 114.554 -0.133 0.000 2.708 111 T HA -0.162 4.190 4.350 0.003 0.000 0.266 111 T C 1.955 176.494 174.700 -0.267 0.000 1.037 111 T CA 1.450 63.451 62.100 -0.166 0.000 1.146 111 T CB -0.315 68.478 68.868 -0.124 0.000 0.865 111 T HN 0.414 nan 8.240 nan 0.000 0.435 112 A N 1.347 123.951 122.820 -0.360 0.000 1.883 112 A HA -0.196 4.126 4.320 0.003 0.000 0.217 112 A C 2.229 179.400 177.584 -0.687 0.000 1.186 112 A CA 2.105 53.830 52.037 -0.520 0.000 0.624 112 A CB -0.668 17.934 19.000 -0.663 0.000 0.822 112 A HN 0.636 nan 8.150 nan 0.000 0.444 113 E N -0.561 119.144 120.200 -0.825 0.000 2.072 113 E HA -0.177 4.175 4.350 0.003 0.000 0.191 113 E C 2.292 178.766 176.600 -0.211 0.000 0.985 113 E CA 0.760 56.848 56.400 -0.521 0.000 0.801 113 E CB -0.100 29.432 29.700 -0.279 0.000 0.750 113 E HN 0.548 nan 8.360 nan 0.000 0.452 114 R N 0.226 120.610 120.500 -0.193 0.000 2.081 114 R HA -0.146 4.196 4.340 0.003 0.000 0.235 114 R C 2.580 178.800 176.300 -0.134 0.000 1.131 114 R CA 1.023 57.046 56.100 -0.128 0.000 0.960 114 R CB -0.576 29.656 30.300 -0.113 0.000 0.856 114 R HN 0.240 nan 8.270 nan 0.000 0.436 115 L N 1.039 122.145 121.223 -0.195 0.000 2.017 115 L HA -0.091 4.251 4.340 0.003 0.000 0.208 115 L C 2.378 179.168 176.870 -0.132 0.000 1.073 115 L CA 1.964 56.665 54.840 -0.231 0.000 0.745 115 L CB -0.720 41.082 42.059 -0.428 0.000 0.894 115 L HN 0.130 nan 8.230 nan 0.000 0.432 116 A N -0.527 122.239 122.820 -0.090 0.000 1.883 116 A HA -0.267 4.055 4.320 0.003 0.000 0.217 116 A C 2.311 179.892 177.584 -0.005 0.000 1.186 116 A CA 2.161 54.215 52.037 0.027 0.000 0.624 116 A CB -0.621 18.456 19.000 0.130 0.000 0.822 116 A HN 0.515 nan 8.150 nan 0.000 0.444 117 K N -0.814 119.568 120.400 -0.030 0.000 2.442 117 K HA -0.115 4.207 4.320 0.003 0.000 0.198 117 K C 2.151 178.727 176.600 -0.041 0.000 1.042 117 K CA 1.170 57.428 56.287 -0.049 0.000 0.958 117 K CB -0.009 32.464 32.500 -0.045 0.000 0.766 117 K HN 0.716 nan 8.250 nan 0.000 0.474 118 Q N 0.199 119.983 119.800 -0.027 0.000 2.349 118 Q HA -0.056 4.286 4.340 0.003 0.000 0.209 118 Q C 1.470 177.503 176.000 0.054 0.000 0.920 118 Q CA 1.337 57.139 55.803 -0.002 0.000 0.901 118 Q CB 0.542 29.271 28.738 -0.015 0.000 1.021 118 Q HN 0.325 nan 8.270 nan 0.000 0.519 119 T N -5.117 109.489 114.554 0.087 0.000 2.990 119 T HA 0.322 4.674 4.350 0.003 0.000 0.249 119 T C 1.309 176.087 174.700 0.130 0.000 1.039 119 T CA 0.686 62.902 62.100 0.193 0.000 1.036 119 T CB 0.783 69.824 68.868 0.288 0.000 0.994 119 T HN 0.399 nan 8.240 nan 0.000 0.489 120 G N 1.278 110.100 108.800 0.036 0.000 2.179 120 G HA2 -0.232 3.730 3.960 0.003 0.000 0.260 120 G HA3 -0.232 3.730 3.960 0.003 0.000 0.260 120 G C 0.018 174.937 174.900 0.031 0.000 0.977 120 G CA 0.224 45.287 45.100 -0.063 0.000 0.641 120 G HN 0.658 nan 8.290 nan 0.000 0.533 121 K N 0.114 120.597 120.400 0.139 0.000 2.098 121 K HA 0.661 4.983 4.320 0.003 0.000 0.257 121 K C 0.741 177.518 176.600 0.295 0.000 0.999 121 K CA -0.594 55.814 56.287 0.202 0.000 0.924 121 K CB 1.278 33.842 32.500 0.107 0.000 1.028 121 K HN 0.141 nan 8.250 nan 0.000 0.466 122 V N 2.164 122.254 119.914 0.295 0.000 2.614 122 V HA 0.245 4.367 4.120 0.003 0.000 0.291 122 V C -0.332 175.938 176.094 0.294 0.000 1.049 122 V CA -0.497 61.984 62.300 0.301 0.000 1.038 122 V CB 1.128 33.059 31.823 0.181 0.000 0.980 122 V HN 0.349 nan 8.190 nan 0.000 0.481 123 V N 6.384 126.477 119.914 0.297 0.000 2.524 123 V HA 0.474 4.596 4.120 0.003 0.000 0.297 123 V C -0.412 175.850 176.094 0.280 0.000 1.035 123 V CA -0.347 62.112 62.300 0.265 0.000 0.867 123 V CB 1.707 33.617 31.823 0.145 0.000 1.004 123 V HN 0.666 nan 8.190 nan 0.000 0.426 124 I N 3.910 124.608 120.570 0.214 0.000 2.377 124 I HA 0.799 4.971 4.170 0.003 0.000 0.293 124 I C 0.369 176.578 176.117 0.153 0.000 0.987 124 I CA -0.434 60.985 61.300 0.198 0.000 1.185 124 I CB 1.845 39.934 38.000 0.149 0.000 1.341 124 I HN 0.692 nan 8.210 nan 0.000 0.455 125 A N 6.340 129.255 122.820 0.159 0.000 2.343 125 A HA 0.794 5.116 4.320 0.003 0.000 0.316 125 A C -0.883 176.766 177.584 0.108 0.000 1.104 125 A CA -0.510 51.550 52.037 0.038 0.000 0.768 125 A CB 1.430 20.297 19.000 -0.222 0.000 1.213 125 A HN 0.438 nan 8.150 nan 0.000 0.456 126 V N 2.663 122.641 119.914 0.108 0.000 2.378 126 V HA 0.338 4.460 4.120 0.003 0.000 0.288 126 V C 0.242 176.440 176.094 0.174 0.000 1.016 126 V CA -0.650 61.740 62.300 0.149 0.000 0.840 126 V CB 1.359 33.266 31.823 0.140 0.000 0.994 126 V HN 0.932 nan 8.190 nan 0.000 0.431 127 S N 4.297 120.132 115.700 0.225 0.000 2.549 127 S HA 0.231 4.703 4.470 0.003 0.000 0.283 127 S C 1.082 175.765 174.600 0.138 0.000 1.320 127 S CA -0.499 57.833 58.200 0.220 0.000 1.058 127 S CB 1.262 64.565 63.200 0.172 0.000 0.882 127 S HN 0.784 nan 8.310 nan 0.000 0.498 128 R N 1.166 121.742 120.500 0.126 0.000 2.093 128 R HA 0.057 4.399 4.340 0.003 0.000 0.224 128 R C 1.963 178.306 176.300 0.072 0.000 1.101 128 R CA 0.835 56.998 56.100 0.106 0.000 0.979 128 R CB -0.031 30.333 30.300 0.106 0.000 0.877 128 R HN 0.466 nan 8.270 nan 0.000 0.441 129 R N -0.340 120.196 120.500 0.062 0.000 2.153 129 R HA 0.088 4.430 4.340 0.003 0.000 0.218 129 R C -0.024 176.290 176.300 0.023 0.000 1.072 129 R CA 0.909 57.031 56.100 0.036 0.000 0.990 129 R CB 0.228 30.545 30.300 0.027 0.000 0.889 129 R HN -0.034 nan 8.270 nan 0.000 0.452 130 R N -0.461 120.057 120.500 0.030 0.000 2.778 130 R HA 0.224 4.566 4.340 0.003 0.000 0.277 130 R C -0.428 175.886 176.300 0.024 0.000 0.977 130 R CA -0.527 55.581 56.100 0.014 0.000 0.950 130 R CB 0.781 31.080 30.300 -0.001 0.000 1.165 130 R HN 0.217 nan 8.270 nan 0.000 0.474 131 N N 1.804 120.508 118.700 0.007 0.000 3.115 131 N HA 0.088 4.831 4.740 0.003 0.000 0.305 131 N C -0.375 175.146 175.510 0.018 0.000 1.305 131 N CA -0.193 52.864 53.050 0.011 0.000 1.154 131 N CB -0.355 38.130 38.487 -0.004 0.000 1.454 131 N HN 0.522 nan 8.380 nan 0.000 0.551 132 I N -2.850 117.742 120.570 0.037 0.000 2.545 132 I HA 0.539 4.711 4.170 0.003 0.000 0.292 132 I C -0.967 175.201 176.117 0.084 0.000 1.040 132 I CA -1.364 59.961 61.300 0.042 0.000 1.068 132 I CB 1.418 39.427 38.000 0.015 0.000 1.251 132 I HN -0.126 nan 8.210 nan 0.000 0.424 133 I N 4.299 124.912 120.570 0.072 0.000 2.353 133 I HA 0.408 4.580 4.170 0.003 0.000 0.293 133 I C -0.013 176.153 176.117 0.082 0.000 0.992 133 I CA -0.152 61.204 61.300 0.094 0.000 1.268 133 I CB 1.345 39.397 38.000 0.087 0.000 1.387 133 I HN 0.667 nan 8.210 nan 0.000 0.478 134 S N 7.060 122.830 115.700 0.117 0.000 2.532 134 S HA 0.611 5.083 4.470 0.003 0.000 0.299 134 S C -0.508 174.106 174.600 0.024 0.000 1.105 134 S CA -0.564 57.662 58.200 0.043 0.000 1.018 134 S CB 2.286 65.569 63.200 0.139 0.000 1.021 134 S HN 0.522 nan 8.310 nan 0.000 0.483 135 L N 4.112 125.301 121.223 -0.057 0.000 2.319 135 L HA 0.585 4.927 4.340 0.003 0.000 0.281 135 L C -1.860 174.981 176.870 -0.048 0.000 1.005 135 L CA -0.706 54.158 54.840 0.040 0.000 0.828 135 L CB 0.566 42.693 42.059 0.113 0.000 1.227 135 L HN 0.667 nan 8.230 nan 0.000 0.415 136 Y N 4.854 125.263 120.300 0.182 0.000 2.328 136 Y HA 0.214 4.766 4.550 0.003 0.000 0.337 136 Y C -0.046 176.018 175.900 0.274 0.000 1.008 136 Y CA -0.050 58.170 58.100 0.201 0.000 1.129 136 Y CB 1.258 39.793 38.460 0.125 0.000 1.185 136 Y HN 0.589 nan 8.280 nan 0.000 0.476 137 Y N 2.473 122.940 120.300 0.279 0.000 2.893 137 Y HA 0.187 4.739 4.550 0.003 0.000 0.195 137 Y C 1.190 177.206 175.900 0.192 0.000 0.964 137 Y CA 0.042 58.286 58.100 0.240 0.000 1.596 137 Y CB 0.425 39.055 38.460 0.284 0.000 1.247 137 Y HN 0.334 nan 8.280 nan 0.000 0.464 138 K N 0.505 120.792 120.400 -0.189 0.000 3.257 138 K HA 0.163 4.485 4.320 0.003 0.000 0.185 138 K C 0.465 176.926 176.600 -0.231 0.000 1.120 138 K CA 0.472 56.517 56.287 -0.403 0.000 1.419 138 K CB -0.841 31.323 32.500 -0.561 0.000 1.952 138 K HN 0.211 nan 8.250 nan 0.000 0.477 139 N N -0.023 118.418 118.700 -0.431 0.000 2.279 139 N HA 0.139 4.881 4.740 0.003 0.000 0.226 139 N C -0.970 174.431 175.510 -0.182 0.000 1.126 139 N CA -0.066 52.828 53.050 -0.260 0.000 0.846 139 N CB 0.148 38.467 38.487 -0.280 0.000 1.050 139 N HN 0.198 nan 8.380 nan 0.000 0.502 140 Y N 0.212 120.578 120.300 0.111 0.000 2.419 140 Y HA 0.438 4.990 4.550 0.003 0.000 0.328 140 Y C 0.520 176.481 175.900 0.102 0.000 1.162 140 Y CA -1.062 57.110 58.100 0.120 0.000 1.174 140 Y CB 1.518 40.072 38.460 0.156 0.000 1.228 140 Y HN -0.272 nan 8.280 nan 0.000 0.473 141 K N 2.679 123.206 120.400 0.212 0.000 2.613 141 K HA 0.260 4.582 4.320 0.003 0.000 0.248 141 K C -2.330 174.276 176.600 0.010 0.000 0.959 141 K CA -0.664 55.588 56.287 -0.058 0.000 0.855 141 K CB 0.958 33.395 32.500 -0.105 0.000 1.143 141 K HN 0.736 nan 8.250 nan 0.000 0.437 142 Y N 3.677 123.888 120.300 -0.147 0.000 2.328 142 Y HA 0.323 4.875 4.550 0.003 0.000 0.337 142 Y C -0.895 174.940 175.900 -0.107 0.000 0.966 142 Y CA -0.637 57.403 58.100 -0.101 0.000 1.136 142 Y CB 1.336 39.745 38.460 -0.085 0.000 1.170 142 Y HN 0.213 nan 8.280 nan 0.000 0.470 143 V N 7.484 127.118 119.914 -0.467 0.000 2.348 143 V HA 0.168 4.290 4.120 0.003 0.000 0.270 143 V C -0.320 175.546 176.094 -0.379 0.000 1.037 143 V CA -0.902 61.218 62.300 -0.300 0.000 0.872 143 V CB 0.889 32.577 31.823 -0.225 0.000 1.002 143 V HN 0.574 nan 8.190 nan 0.000 0.464 144 V N 6.474 126.314 119.914 -0.123 0.000 2.493 144 V HA 0.028 4.150 4.120 0.003 0.000 0.292 144 V C 0.851 176.934 176.094 -0.019 0.000 1.016 144 V CA -0.076 62.222 62.300 -0.003 0.000 1.097 144 V CB -0.157 31.724 31.823 0.097 0.000 0.947 144 V HN 0.812 nan 8.190 nan 0.000 0.479 145 N N 3.698 122.409 118.700 0.019 0.000 2.525 145 N HA 0.096 4.838 4.740 0.003 0.000 0.271 145 N C 0.081 175.657 175.510 0.110 0.000 1.194 145 N CA -0.461 52.636 53.050 0.078 0.000 0.964 145 N CB 0.728 39.359 38.487 0.240 0.000 1.126 145 N HN 0.585 nan 8.380 nan 0.000 0.452 146 Q N 1.777 121.632 119.800 0.091 0.000 2.289 146 Q HA 0.029 4.371 4.340 0.003 0.000 0.273 146 Q C 1.255 177.338 176.000 0.138 0.000 1.029 146 Q CA 0.043 55.900 55.803 0.090 0.000 0.896 146 Q CB 0.899 29.670 28.738 0.054 0.000 1.182 146 Q HN 0.400 nan 8.270 nan 0.000 0.385 147 V N 4.168 124.144 119.914 0.102 0.000 2.257 147 V HA -0.442 3.680 4.120 0.003 0.000 0.257 147 V C 1.766 177.918 176.094 0.096 0.000 1.077 147 V CA 2.685 65.040 62.300 0.092 0.000 1.063 147 V CB -1.031 30.828 31.823 0.060 0.000 0.664 147 V HN 0.909 nan 8.190 nan 0.000 0.450 148 D N -0.442 120.015 120.400 0.095 0.000 2.133 148 D HA -0.296 4.346 4.640 0.003 0.000 0.195 148 D C 1.914 178.291 176.300 0.129 0.000 0.997 148 D CA 1.780 55.834 54.000 0.091 0.000 0.840 148 D CB -0.614 40.236 40.800 0.084 0.000 0.947 148 D HN 0.416 nan 8.370 nan 0.000 0.452 149 F N 0.642 120.599 119.950 0.012 0.000 2.134 149 F HA -0.056 4.473 4.527 0.004 0.000 0.299 149 F C 1.841 177.648 175.800 0.013 0.000 1.097 149 F CA 1.063 59.069 58.000 0.010 0.000 1.264 149 F CB -0.305 38.704 39.000 0.015 0.000 1.001 149 F HN -0.060 nan 8.300 nan 0.000 0.479 150 L N 0.096 121.336 121.223 0.029 0.000 1.976 150 L HA -0.256 4.086 4.340 0.003 0.000 0.209 150 L C 2.486 179.290 176.870 -0.111 0.000 1.071 150 L CA 1.248 56.056 54.840 -0.053 0.000 0.746 150 L CB -1.256 40.861 42.059 0.097 0.000 0.890 150 L HN 0.071 nan 8.230 nan 0.000 0.432 151 I N -0.738 119.807 120.570 -0.041 0.000 2.185 151 I HA -0.379 3.793 4.170 0.003 0.000 0.246 151 I C 2.711 178.770 176.117 -0.096 0.000 1.088 151 I CA 1.838 63.110 61.300 -0.047 0.000 1.347 151 I CB -1.428 36.564 38.000 -0.014 0.000 1.041 151 I HN 0.389 nan 8.210 nan 0.000 0.415 152 S N 0.530 116.153 115.700 -0.128 0.000 2.344 152 S HA -0.216 4.256 4.470 0.003 0.000 0.217 152 S C 2.144 176.586 174.600 -0.263 0.000 1.033 152 S CA 1.423 59.524 58.200 -0.165 0.000 1.017 152 S CB -0.144 62.965 63.200 -0.153 0.000 0.941 152 S HN 0.323 nan 8.310 nan 0.000 0.430 153 K N 0.154 120.278 120.400 -0.460 0.000 2.074 153 K HA -0.085 4.237 4.320 0.003 0.000 0.209 153 K C 2.035 178.412 176.600 -0.371 0.000 1.048 153 K CA 1.661 57.640 56.287 -0.514 0.000 0.926 153 K CB -0.411 31.624 32.500 -0.774 0.000 0.713 153 K HN 0.332 nan 8.250 nan 0.000 0.444 154 V N 0.490 120.232 119.914 -0.286 0.000 2.453 154 V HA -0.193 3.929 4.120 0.003 0.000 0.247 154 V C 2.126 178.136 176.094 -0.139 0.000 1.048 154 V CA 1.902 64.086 62.300 -0.193 0.000 1.049 154 V CB -0.450 31.312 31.823 -0.102 0.000 0.672 154 V HN 0.385 nan 8.190 nan 0.000 0.457 155 T N -0.093 114.386 114.554 -0.125 0.000 2.746 155 T HA -0.255 4.097 4.350 0.003 0.000 0.267 155 T C 1.942 176.589 174.700 -0.088 0.000 1.039 155 T CA 1.788 63.835 62.100 -0.087 0.000 1.142 155 T CB -0.238 68.585 68.868 -0.074 0.000 0.866 155 T HN 0.596 nan 8.240 nan 0.000 0.444 156 Q N 0.756 120.486 119.800 -0.117 0.000 2.084 156 Q HA 0.008 4.350 4.340 0.003 0.000 0.202 156 Q C 2.744 178.688 176.000 -0.092 0.000 0.978 156 Q CA 1.387 57.130 55.803 -0.099 0.000 0.844 156 Q CB -0.348 28.316 28.738 -0.123 0.000 0.898 156 Q HN 0.537 nan 8.270 nan 0.000 0.426 157 A N 1.291 124.033 122.820 -0.131 0.000 1.902 157 A HA -0.181 4.141 4.320 0.003 0.000 0.217 157 A C 2.068 179.604 177.584 -0.079 0.000 1.181 157 A CA 1.138 53.104 52.037 -0.119 0.000 0.623 157 A CB -0.527 18.376 19.000 -0.162 0.000 0.818 157 A HN 0.252 nan 8.150 nan 0.000 0.443 158 I N 0.251 120.779 120.570 -0.070 0.000 2.163 158 I HA -0.188 3.984 4.170 0.003 0.000 0.243 158 I C 2.538 178.642 176.117 -0.021 0.000 1.085 158 I CA 1.826 63.100 61.300 -0.043 0.000 1.347 158 I CB -1.514 36.463 38.000 -0.038 0.000 1.044 158 I HN 0.231 nan 8.210 nan 0.000 0.408 159 S N 0.305 115.994 115.700 -0.020 0.000 2.399 159 S HA -0.132 4.340 4.470 0.003 0.000 0.231 159 S C 2.004 176.623 174.600 0.031 0.000 1.022 159 S CA 1.653 59.854 58.200 0.003 0.000 0.983 159 S CB -0.254 62.942 63.200 -0.006 0.000 0.803 159 S HN 0.510 nan 8.310 nan 0.000 0.480 160 T N 2.693 117.262 114.554 0.024 0.000 2.737 160 T HA 0.023 4.375 4.350 0.003 0.000 0.265 160 T C 1.776 176.550 174.700 0.124 0.000 1.038 160 T CA 0.948 63.099 62.100 0.086 0.000 1.144 160 T CB -0.459 68.428 68.868 0.033 0.000 0.866 160 T HN 0.161 nan 8.240 nan 0.000 0.434 161 L N 1.015 122.246 121.223 0.014 0.000 2.013 161 L HA -0.164 4.178 4.340 0.003 0.000 0.212 161 L C 2.644 179.569 176.870 0.091 0.000 1.073 161 L CA 1.706 56.551 54.840 0.008 0.000 0.753 161 L CB -0.612 41.425 42.059 -0.037 0.000 0.890 161 L HN 0.306 nan 8.230 nan 0.000 0.432 162 E N -0.440 119.799 120.200 0.065 0.000 2.048 162 E HA -0.315 4.037 4.350 0.003 0.000 0.202 162 E C 2.212 178.870 176.600 0.097 0.000 1.021 162 E CA 1.738 58.178 56.400 0.066 0.000 0.825 162 E CB -0.070 29.654 29.700 0.040 0.000 0.756 162 E HN 0.276 nan 8.360 nan 0.000 0.454 163 K N -0.033 120.433 120.400 0.110 0.000 2.063 163 K HA -0.176 4.146 4.320 0.003 0.000 0.208 163 K C 1.899 178.559 176.600 0.100 0.000 1.048 163 K CA 1.369 57.708 56.287 0.086 0.000 0.928 163 K CB -0.512 32.029 32.500 0.068 0.000 0.713 163 K HN 0.205 nan 8.250 nan 0.000 0.442 164 Y N 0.707 121.022 120.300 0.025 0.000 2.145 164 Y HA -0.212 4.340 4.550 0.003 0.000 0.286 164 Y C 2.243 178.190 175.900 0.079 0.000 1.145 164 Y CA 1.573 59.698 58.100 0.042 0.000 1.148 164 Y CB -0.264 38.209 38.460 0.022 0.000 0.981 164 Y HN -0.068 nan 8.280 nan 0.000 0.507 165 K N 0.676 121.215 120.400 0.230 0.000 2.147 165 K HA -0.160 4.162 4.320 0.003 0.000 0.205 165 K C 1.407 178.129 176.600 0.203 0.000 1.049 165 K CA 1.836 58.242 56.287 0.197 0.000 0.936 165 K CB -0.459 32.110 32.500 0.114 0.000 0.722 165 K HN 0.183 nan 8.250 nan 0.000 0.446 166 D N 0.316 120.792 120.400 0.126 0.000 2.078 166 D HA -0.138 4.504 4.640 0.003 0.000 0.193 166 D C 1.566 177.902 176.300 0.060 0.000 0.990 166 D CA 1.080 55.125 54.000 0.075 0.000 0.827 166 D CB -0.418 40.405 40.800 0.038 0.000 0.975 166 D HN 0.234 nan 8.370 nan 0.000 0.451 167 N N 0.321 119.048 118.700 0.045 0.000 2.104 167 N HA -0.177 4.565 4.740 0.003 0.000 0.190 167 N C 1.819 177.351 175.510 0.036 0.000 1.024 167 N CA 0.447 53.500 53.050 0.006 0.000 0.853 167 N CB -0.607 37.854 38.487 -0.043 0.000 1.008 167 N HN 0.175 nan 8.380 nan 0.000 0.424 168 F N 2.805 122.745 119.950 -0.016 0.000 2.065 168 F HA -0.195 4.333 4.527 0.003 0.000 0.298 168 F C 1.988 177.773 175.800 -0.024 0.000 1.112 168 F CA 1.444 59.434 58.000 -0.015 0.000 1.212 168 F CB -0.480 38.528 39.000 0.012 0.000 0.975 168 F HN -0.012 nan 8.300 nan 0.000 0.476 169 N N 0.778 119.453 118.700 -0.041 0.000 2.104 169 N HA -0.229 4.513 4.740 0.003 0.000 0.190 169 N C 1.951 177.364 175.510 -0.162 0.000 1.024 169 N CA 1.595 54.571 53.050 -0.124 0.000 0.853 169 N CB -0.618 37.875 38.487 0.010 0.000 1.008 169 N HN 0.419 nan 8.380 nan 0.000 0.424 170 K N 1.053 121.388 120.400 -0.108 0.000 2.032 170 K HA -0.062 4.261 4.320 0.003 0.000 0.209 170 K C 2.065 178.578 176.600 -0.144 0.000 1.048 170 K CA 0.879 57.104 56.287 -0.102 0.000 0.927 170 K CB -0.112 32.345 32.500 -0.072 0.000 0.712 170 K HN 0.081 nan 8.250 nan 0.000 0.441 171 L N 0.623 121.733 121.223 -0.187 0.000 2.005 171 L HA -0.184 4.158 4.340 0.003 0.000 0.207 171 L C 2.545 179.255 176.870 -0.267 0.000 1.072 171 L CA 0.586 55.300 54.840 -0.211 0.000 0.744 171 L CB -0.558 41.373 42.059 -0.213 0.000 0.895 171 L HN 0.255 nan 8.230 nan 0.000 0.433 172 L N 0.154 121.127 121.223 -0.416 0.000 2.042 172 L HA -0.226 4.116 4.340 0.003 0.000 0.210 172 L C 2.807 179.549 176.870 -0.214 0.000 1.076 172 L CA 2.269 56.876 54.840 -0.388 0.000 0.749 172 L CB -0.627 41.084 42.059 -0.580 0.000 0.893 172 L HN 0.391 nan 8.230 nan 0.000 0.432 173 S N -1.747 113.846 115.700 -0.179 0.000 2.428 173 S HA -0.160 4.312 4.470 0.003 0.000 0.230 173 S C 1.936 176.480 174.600 -0.093 0.000 1.014 173 S CA 0.942 59.076 58.200 -0.111 0.000 0.957 173 S CB -0.381 62.766 63.200 -0.089 0.000 0.784 173 S HN 0.551 nan 8.310 nan 0.000 0.499 174 E N 1.068 121.203 120.200 -0.108 0.000 2.158 174 E HA 0.056 4.408 4.350 0.003 0.000 0.191 174 E C 1.814 178.362 176.600 -0.087 0.000 0.982 174 E CA 0.775 57.122 56.400 -0.090 0.000 0.823 174 E CB -0.538 29.104 29.700 -0.095 0.000 0.766 174 E HN 0.513 nan 8.360 nan 0.000 0.468 175 L N 0.876 122.034 121.223 -0.108 0.000 2.093 175 L HA -0.058 4.284 4.340 0.003 0.000 0.208 175 L C 2.237 179.079 176.870 -0.047 0.000 1.085 175 L CA 1.975 56.757 54.840 -0.097 0.000 0.755 175 L CB -0.441 41.538 42.059 -0.133 0.000 0.904 175 L HN 0.228 nan 8.230 nan 0.000 0.435 176 E N -0.777 119.394 120.200 -0.048 0.000 2.038 176 E HA -0.220 4.132 4.350 0.003 0.000 0.195 176 E C 2.103 178.692 176.600 -0.017 0.000 1.000 176 E CA 1.967 58.354 56.400 -0.021 0.000 0.803 176 E CB -0.095 29.586 29.700 -0.032 0.000 0.750 176 E HN 0.387 nan 8.360 nan 0.000 0.448 177 V N 1.435 121.330 119.914 -0.032 0.000 2.282 177 V HA -0.307 3.815 4.120 0.003 0.000 0.249 177 V C 2.501 178.583 176.094 -0.019 0.000 1.057 177 V CA 1.802 64.085 62.300 -0.027 0.000 1.032 177 V CB -0.508 31.293 31.823 -0.036 0.000 0.645 177 V HN 0.344 nan 8.190 nan 0.000 0.447 178 L N -0.628 120.580 121.223 -0.024 0.000 2.046 178 L HA -0.204 4.138 4.340 0.003 0.000 0.208 178 L C 2.569 179.443 176.870 0.007 0.000 1.077 178 L CA 1.772 56.602 54.840 -0.017 0.000 0.747 178 L CB -0.620 41.419 42.059 -0.034 0.000 0.896 178 L HN 0.368 nan 8.230 nan 0.000 0.432 179 E N 0.030 120.245 120.200 0.025 0.000 2.070 179 E HA -0.261 4.091 4.350 0.003 0.000 0.197 179 E C 2.156 178.771 176.600 0.027 0.000 1.004 179 E CA 1.192 57.626 56.400 0.055 0.000 0.805 179 E CB 0.009 29.755 29.700 0.077 0.000 0.744 179 E HN 0.194 nan 8.360 nan 0.000 0.451 180 L N 1.071 122.301 121.223 0.011 0.000 2.191 180 L HA -0.154 4.188 4.340 0.003 0.000 0.212 180 L C 1.604 178.476 176.870 0.003 0.000 1.103 180 L CA 1.701 56.543 54.840 0.003 0.000 0.769 180 L CB -0.405 41.653 42.059 -0.002 0.000 0.908 180 L HN 0.156 nan 8.230 nan 0.000 0.438 181 E N -1.346 118.856 120.200 0.003 0.000 2.474 181 E HA 0.005 4.357 4.350 0.003 0.000 0.195 181 E C 0.188 176.791 176.600 0.006 0.000 1.039 181 E CA -0.051 56.350 56.400 0.002 0.000 0.881 181 E CB -0.080 29.618 29.700 -0.004 0.000 0.970 181 E HN 0.464 nan 8.360 nan 0.000 0.486 182 N N 1.429 120.137 118.700 0.013 0.000 2.714 182 N HA -0.219 4.523 4.740 0.003 0.000 0.253 182 N C -0.329 175.191 175.510 0.016 0.000 1.024 182 N CA 0.085 53.148 53.050 0.021 0.000 0.726 182 N CB -0.276 38.221 38.487 0.017 0.000 0.908 182 N HN 0.146 nan 8.380 nan 0.000 0.542 183 R N 0.076 120.582 120.500 0.010 0.000 2.642 183 R HA 0.195 4.537 4.340 0.003 0.000 0.435 183 R C -0.452 175.840 176.300 -0.012 0.000 1.046 183 R CA -0.405 55.694 56.100 -0.002 0.000 1.103 183 R CB 1.087 31.381 30.300 -0.010 0.000 1.425 183 R HN -0.024 nan 8.270 nan 0.000 0.586 184 V N 1.727 121.642 119.914 0.002 0.000 2.686 184 V HA 0.157 4.279 4.120 0.003 0.000 0.295 184 V C 0.959 177.020 176.094 -0.056 0.000 1.055 184 V CA -0.042 62.240 62.300 -0.028 0.000 1.050 184 V CB 1.360 33.195 31.823 0.019 0.000 0.984 184 V HN 0.355 nan 8.190 nan 0.000 0.482 185 T N 1.800 116.288 114.554 -0.111 0.000 2.938 185 T HA 0.484 4.836 4.350 0.003 0.000 0.285 185 T C 0.602 175.180 174.700 -0.205 0.000 1.028 185 T CA -0.654 61.370 62.100 -0.126 0.000 1.005 185 T CB 1.389 70.195 68.868 -0.103 0.000 1.157 185 T HN 0.273 nan 8.240 nan 0.000 0.550 186 L N 0.916 122.007 121.223 -0.220 0.000 2.156 186 L HA 0.303 4.645 4.340 0.003 0.000 0.208 186 L C 2.650 179.384 176.870 -0.227 0.000 1.095 186 L CA 2.014 56.677 54.840 -0.295 0.000 0.770 186 L CB -1.548 40.300 42.059 -0.351 0.000 0.914 186 L HN 0.924 nan 8.230 nan 0.000 0.439 187 A N -0.417 122.303 122.820 -0.166 0.000 1.858 187 A HA -0.220 4.102 4.320 0.003 0.000 0.216 187 A C 1.962 179.454 177.584 -0.153 0.000 1.190 187 A CA 1.890 53.850 52.037 -0.130 0.000 0.617 187 A CB -0.892 18.051 19.000 -0.096 0.000 0.827 187 A HN 0.490 nan 8.150 nan 0.000 0.443 188 D N -0.133 120.165 120.400 -0.169 0.000 2.116 188 D HA -0.144 4.499 4.640 0.003 0.000 0.193 188 D C 2.068 178.220 176.300 -0.247 0.000 0.998 188 D CA 1.645 55.534 54.000 -0.186 0.000 0.836 188 D CB -0.744 39.949 40.800 -0.179 0.000 0.951 188 D HN 0.225 nan 8.370 nan 0.000 0.449 189 V N 0.772 120.477 119.914 -0.348 0.000 2.261 189 V HA -0.207 3.915 4.120 0.003 0.000 0.246 189 V C 2.707 178.638 176.094 -0.272 0.000 1.047 189 V CA 1.186 63.223 62.300 -0.439 0.000 1.015 189 V CB -0.535 30.872 31.823 -0.693 0.000 0.642 189 V HN 0.061 nan 8.190 nan 0.000 0.446 190 V N -0.136 119.651 119.914 -0.213 0.000 2.407 190 V HA -0.253 3.869 4.120 0.003 0.000 0.248 190 V C 2.532 178.548 176.094 -0.129 0.000 1.055 190 V CA 2.183 64.395 62.300 -0.146 0.000 1.049 190 V CB -0.873 30.892 31.823 -0.096 0.000 0.662 190 V HN 0.459 nan 8.190 nan 0.000 0.455 191 R N -0.104 120.322 120.500 -0.124 0.000 2.105 191 R HA -0.166 4.176 4.340 0.003 0.000 0.239 191 R C 2.320 178.563 176.300 -0.095 0.000 1.135 191 R CA 2.044 58.088 56.100 -0.093 0.000 0.967 191 R CB -0.309 29.933 30.300 -0.097 0.000 0.861 191 R HN 0.565 nan 8.270 nan 0.000 0.442 192 T N 1.055 115.526 114.554 -0.138 0.000 2.812 192 T HA -0.034 4.318 4.350 0.003 0.000 0.264 192 T C 1.802 176.447 174.700 -0.091 0.000 1.042 192 T CA 0.895 62.917 62.100 -0.129 0.000 1.140 192 T CB -0.051 68.696 68.868 -0.202 0.000 0.870 192 T HN 0.146 nan 8.240 nan 0.000 0.445 193 L N 0.931 122.012 121.223 -0.237 0.000 2.017 193 L HA -0.095 4.247 4.340 0.003 0.000 0.208 193 L C 3.098 179.594 176.870 -0.624 0.000 1.073 193 L CA 1.248 55.740 54.840 -0.581 0.000 0.745 193 L CB -0.760 40.907 42.059 -0.653 0.000 0.894 193 L HN 0.242 nan 8.230 nan 0.000 0.432 194 A N 0.369 123.055 122.820 -0.224 0.000 1.873 194 A HA -0.320 4.002 4.320 0.003 0.000 0.218 194 A C 2.327 179.962 177.584 0.085 0.000 1.193 194 A CA 2.404 54.456 52.037 0.024 0.000 0.629 194 A CB -0.555 18.480 19.000 0.058 0.000 0.826 194 A HN 0.293 nan 8.150 nan 0.000 0.447 195 K N -0.643 119.806 120.400 0.081 0.000 2.032 195 K HA -0.087 4.235 4.320 0.003 0.000 0.209 195 K C 1.964 178.669 176.600 0.175 0.000 1.048 195 K CA 1.718 58.117 56.287 0.188 0.000 0.927 195 K CB -0.745 31.886 32.500 0.218 0.000 0.712 195 K HN 0.372 nan 8.250 nan 0.000 0.441 196 G N -0.366 108.482 108.800 0.080 0.000 2.422 196 G HA2 -0.210 3.752 3.960 0.003 0.000 0.218 196 G HA3 -0.210 3.752 3.960 0.003 0.000 0.218 196 G C 1.410 176.267 174.900 -0.071 0.000 1.146 196 G CA 0.791 45.739 45.100 -0.254 0.000 0.769 196 G HN 0.337 nan 8.290 nan 0.000 0.547 197 F N 0.913 120.869 119.950 0.011 0.000 2.102 197 F HA -0.037 4.492 4.527 0.003 0.000 0.298 197 F C 2.898 178.716 175.800 0.031 0.000 1.105 197 F CA 1.099 59.117 58.000 0.030 0.000 1.239 197 F CB -0.032 39.006 39.000 0.063 0.000 0.991 197 F HN 0.202 nan 8.300 nan 0.000 0.474 198 E N 0.730 121.087 120.200 0.262 0.000 2.058 198 E HA -0.269 4.083 4.350 0.003 0.000 0.194 198 E C 2.136 178.716 176.600 -0.034 0.000 0.997 198 E CA 1.320 57.814 56.400 0.157 0.000 0.801 198 E CB -0.405 29.486 29.700 0.318 0.000 0.746 198 E HN 0.423 nan 8.360 nan 0.000 0.450 199 L N 0.928 122.140 121.223 -0.017 0.000 2.081 199 L HA -0.209 4.133 4.340 0.003 0.000 0.212 199 L C 2.068 178.861 176.870 -0.128 0.000 1.080 199 L CA 1.201 55.954 54.840 -0.145 0.000 0.754 199 L CB -0.009 41.998 42.059 -0.087 0.000 0.893 199 L HN 0.169 nan 8.230 nan 0.000 0.433 200 L N -1.095 120.096 121.223 -0.053 0.000 2.270 200 L HA -0.074 4.268 4.340 0.003 0.000 0.210 200 L C 2.682 179.536 176.870 -0.027 0.000 1.104 200 L CA 0.506 55.327 54.840 -0.031 0.000 0.804 200 L CB -0.360 41.712 42.059 0.021 0.000 0.937 200 L HN 0.188 nan 8.230 nan 0.000 0.450 201 R N 0.352 120.842 120.500 -0.016 0.000 2.081 201 R HA -0.107 4.235 4.340 0.003 0.000 0.235 201 R C 2.279 178.546 176.300 -0.055 0.000 1.131 201 R CA 1.341 57.429 56.100 -0.020 0.000 0.960 201 R CB -0.222 30.080 30.300 0.003 0.000 0.856 201 R HN 0.281 nan 8.270 nan 0.000 0.436 202 I N 0.067 120.566 120.570 -0.119 0.000 2.226 202 I HA -0.278 3.894 4.170 0.003 0.000 0.245 202 I C 2.143 178.206 176.117 -0.091 0.000 1.100 202 I CA 1.071 62.283 61.300 -0.147 0.000 1.374 202 I CB -0.219 37.607 38.000 -0.291 0.000 1.057 202 I HN 0.004 nan 8.210 nan 0.000 0.413 203 V N 0.644 120.508 119.914 -0.083 0.000 2.255 203 V HA -0.291 3.831 4.120 0.003 0.000 0.247 203 V C 2.531 178.611 176.094 -0.023 0.000 1.051 203 V CA 1.860 64.129 62.300 -0.051 0.000 1.018 203 V CB -0.709 31.086 31.823 -0.046 0.000 0.641 203 V HN 0.399 nan 8.190 nan 0.000 0.445 204 E N 0.356 120.543 120.200 -0.021 0.000 2.065 204 E HA -0.278 4.074 4.350 0.003 0.000 0.201 204 E C 2.164 178.771 176.600 0.012 0.000 1.016 204 E CA 1.913 58.309 56.400 -0.007 0.000 0.818 204 E CB -0.461 29.233 29.700 -0.010 0.000 0.749 204 E HN 0.739 nan 8.360 nan 0.000 0.453 205 E N -0.206 120.004 120.200 0.017 0.000 2.265 205 E HA -0.144 4.208 4.350 0.003 0.000 0.196 205 E C 1.942 178.624 176.600 0.136 0.000 0.996 205 E CA 0.333 56.769 56.400 0.061 0.000 0.832 205 E CB -0.050 29.677 29.700 0.045 0.000 0.756 205 E HN 0.114 nan 8.360 nan 0.000 0.491 206 I N 0.878 121.501 120.570 0.089 0.000 2.703 206 I HA -0.108 4.064 4.170 0.003 0.000 0.259 206 I C 2.225 178.442 176.117 0.167 0.000 1.151 206 I CA 0.650 62.033 61.300 0.138 0.000 1.470 206 I CB -0.167 37.840 38.000 0.011 0.000 1.112 206 I HN -0.103 nan 8.210 nan 0.000 0.437 207 R N 1.420 121.964 120.500 0.073 0.000 2.189 207 R HA -0.239 4.103 4.340 0.003 0.000 0.252 207 R C -0.612 175.704 176.300 0.027 0.000 1.134 207 R CA 2.874 58.994 56.100 0.034 0.000 0.954 207 R CB -1.799 28.503 30.300 0.004 0.000 0.890 207 R HN 0.285 nan 8.270 nan 0.000 0.443 208 P HA -0.185 nan 4.420 nan 0.000 0.215 208 P C 0.912 178.158 177.300 -0.090 0.000 1.157 208 P CA 1.652 64.692 63.100 -0.101 0.000 0.868 208 P CB -0.344 31.239 31.700 -0.196 0.000 0.788 209 Y N -0.079 120.221 120.300 0.000 0.000 2.274 209 Y HA -0.127 4.425 4.550 0.003 0.000 0.290 209 Y C 2.581 178.478 175.900 -0.004 0.000 1.145 209 Y CA 0.618 58.726 58.100 0.012 0.000 1.203 209 Y CB -1.103 37.353 38.460 -0.006 0.000 0.984 209 Y HN -0.135 nan 8.280 nan 0.000 0.533 210 I N -0.963 119.690 120.570 0.138 0.000 2.614 210 I HA -0.185 3.987 4.170 0.003 0.000 0.258 210 I C 1.958 178.091 176.117 0.026 0.000 1.189 210 I CA 0.985 62.323 61.300 0.063 0.000 1.462 210 I CB -1.123 36.899 38.000 0.036 0.000 1.092 210 I HN 0.116 nan 8.210 nan 0.000 0.442 211 V N 0.023 119.938 119.914 0.002 0.000 2.599 211 V HA -0.077 4.045 4.120 0.003 0.000 0.245 211 V C 2.180 178.256 176.094 -0.031 0.000 1.046 211 V CA 0.810 63.089 62.300 -0.035 0.000 1.065 211 V CB -0.461 31.315 31.823 -0.079 0.000 0.703 211 V HN 0.362 nan 8.190 nan 0.000 0.464 212 E N -0.176 120.018 120.200 -0.011 0.000 2.526 212 E HA -0.041 4.311 4.350 0.003 0.000 0.198 212 E C 1.568 178.207 176.600 0.064 0.000 1.091 212 E CA 0.358 56.775 56.400 0.029 0.000 0.880 212 E CB 0.088 29.845 29.700 0.096 0.000 0.873 212 E HN 0.533 nan 8.360 nan 0.000 0.527 213 L N -1.136 120.115 121.223 0.047 0.000 2.766 213 L HA 0.228 4.570 4.340 0.003 0.000 0.242 213 L C 1.333 178.218 176.870 0.024 0.000 1.136 213 L CA 0.084 54.951 54.840 0.046 0.000 0.933 213 L CB 0.324 42.411 42.059 0.045 0.000 1.241 213 L HN 0.259 nan 8.230 nan 0.000 0.522 214 G N 0.772 109.578 108.800 0.010 0.000 2.672 214 G HA2 -0.394 3.568 3.960 0.003 0.000 0.324 214 G HA3 -0.394 3.568 3.960 0.003 0.000 0.324 214 G C 0.843 175.744 174.900 0.002 0.000 1.286 214 G CA 0.610 45.710 45.100 -0.000 0.000 1.004 214 G HN 0.328 nan 8.290 nan 0.000 0.548 215 E N 1.204 121.406 120.200 0.003 0.000 2.333 215 E HA -0.087 4.265 4.350 0.003 0.000 0.198 215 E C 1.976 178.579 176.600 0.005 0.000 1.007 215 E CA 1.106 57.508 56.400 0.003 0.000 0.845 215 E CB -0.063 29.639 29.700 0.003 0.000 0.766 215 E HN 0.560 nan 8.360 nan 0.000 0.507 216 E N -0.371 119.835 120.200 0.010 0.000 2.476 216 E HA 0.031 4.383 4.350 0.003 0.000 0.191 216 E C 1.143 177.749 176.600 0.011 0.000 1.064 216 E CA 0.088 56.495 56.400 0.012 0.000 0.866 216 E CB 0.450 30.161 29.700 0.018 0.000 0.952 216 E HN 0.151 nan 8.360 nan 0.000 0.492 217 G N 0.832 109.637 108.800 0.009 0.000 3.899 217 G HA2 0.031 3.993 3.960 0.003 0.000 0.293 217 G HA3 0.031 3.993 3.960 0.003 0.000 0.293 217 G C 1.218 176.120 174.900 0.002 0.000 1.054 217 G CA -0.398 44.707 45.100 0.008 0.000 0.846 217 G HN 0.071 nan 8.290 nan 0.000 0.525 218 R N -0.436 120.064 120.500 0.000 0.000 2.062 218 R HA 0.080 4.422 4.340 0.003 0.000 0.226 218 R C 1.911 178.209 176.300 -0.003 0.000 1.125 218 R CA 0.679 56.778 56.100 -0.002 0.000 0.966 218 R CB -0.110 30.189 30.300 -0.002 0.000 0.861 218 R HN 0.241 nan 8.270 nan 0.000 0.433 219 L N 0.970 122.191 121.223 -0.003 0.000 2.046 219 L HA -0.040 4.302 4.340 0.003 0.000 0.208 219 L C 2.521 179.387 176.870 -0.007 0.000 1.077 219 L CA 2.092 56.929 54.840 -0.005 0.000 0.747 219 L CB -1.187 40.869 42.059 -0.005 0.000 0.896 219 L HN 0.323 nan 8.230 nan 0.000 0.432 220 A N -0.754 122.061 122.820 -0.008 0.000 1.933 220 A HA -0.212 4.110 4.320 0.003 0.000 0.218 220 A C 2.468 180.047 177.584 -0.009 0.000 1.175 220 A CA 1.495 53.526 52.037 -0.011 0.000 0.628 220 A CB -0.424 18.570 19.000 -0.010 0.000 0.814 220 A HN 0.363 nan 8.150 nan 0.000 0.444 221 R N -1.121 119.376 120.500 -0.006 0.000 2.075 221 R HA -0.041 4.301 4.340 0.003 0.000 0.232 221 R C 2.275 178.571 176.300 -0.007 0.000 1.126 221 R CA 1.731 57.828 56.100 -0.006 0.000 0.963 221 R CB -0.391 29.906 30.300 -0.005 0.000 0.858 221 R HN 0.539 nan 8.270 nan 0.000 0.435 222 M N 0.405 120.002 119.600 -0.006 0.000 2.086 222 M HA -0.235 4.247 4.480 0.003 0.000 0.261 222 M C 2.334 178.631 176.300 -0.005 0.000 1.067 222 M CA 1.810 57.107 55.300 -0.005 0.000 1.116 222 M CB -0.213 32.384 32.600 -0.004 0.000 1.348 222 M HN 0.169 nan 8.290 nan 0.000 0.407 223 Q N 0.164 119.960 119.800 -0.007 0.000 2.020 223 Q HA -0.152 4.190 4.340 0.003 0.000 0.202 223 Q C 2.158 178.153 176.000 -0.009 0.000 0.982 223 Q CA 1.338 57.137 55.803 -0.007 0.000 0.838 223 Q CB -0.292 28.440 28.738 -0.010 0.000 0.899 223 Q HN 0.521 nan 8.270 nan 0.000 0.423 224 L N 0.293 121.509 121.223 -0.013 0.000 2.043 224 L HA -0.260 4.082 4.340 0.003 0.000 0.212 224 L C 2.687 179.549 176.870 -0.014 0.000 1.075 224 L CA 1.473 56.303 54.840 -0.017 0.000 0.752 224 L CB -0.370 41.678 42.059 -0.018 0.000 0.891 224 L HN 0.227 nan 8.230 nan 0.000 0.432 225 R N -0.068 120.426 120.500 -0.010 0.000 2.092 225 R HA -0.156 4.186 4.340 0.003 0.000 0.231 225 R C 2.122 178.420 176.300 -0.004 0.000 1.119 225 R CA 1.186 57.281 56.100 -0.007 0.000 0.970 225 R CB 0.022 30.319 30.300 -0.005 0.000 0.864 225 R HN 0.264 nan 8.270 nan 0.000 0.440 226 E N 0.513 120.712 120.200 -0.002 0.000 2.208 226 E HA -0.139 4.213 4.350 0.003 0.000 0.193 226 E C 1.942 178.545 176.600 0.006 0.000 0.988 226 E CA 0.851 57.253 56.400 0.003 0.000 0.828 226 E CB 0.028 29.731 29.700 0.004 0.000 0.763 226 E HN 0.451 nan 8.360 nan 0.000 0.478 227 L N 0.513 121.736 121.223 0.000 0.000 2.307 227 L HA -0.024 4.318 4.340 0.003 0.000 0.211 227 L C 2.211 179.074 176.870 -0.012 0.000 1.099 227 L CA 1.453 56.294 54.840 0.002 0.000 0.816 227 L CB -0.051 42.007 42.059 -0.002 0.000 0.952 227 L HN 0.175 nan 8.230 nan 0.000 0.455 228 T N -5.474 109.067 114.554 -0.022 0.000 2.985 228 T HA 0.048 4.400 4.350 0.003 0.000 0.254 228 T C 1.257 175.943 174.700 -0.024 0.000 1.021 228 T CA -0.118 61.957 62.100 -0.041 0.000 0.957 228 T CB 0.484 69.324 68.868 -0.046 0.000 1.047 228 T HN 0.138 nan 8.240 nan 0.000 0.511 229 E N 1.858 122.054 120.200 -0.007 0.000 2.360 229 E HA -0.298 4.054 4.350 0.003 0.000 0.251 229 E C 0.529 177.134 176.600 0.007 0.000 1.042 229 E CA 2.403 58.804 56.400 0.003 0.000 1.063 229 E CB -0.199 29.508 29.700 0.011 0.000 0.970 229 E HN 0.524 nan 8.360 nan 0.000 0.513 230 D N -0.625 119.786 120.400 0.018 0.000 2.388 230 D HA 0.051 4.693 4.640 0.003 0.000 0.221 230 D C 1.390 177.711 176.300 0.034 0.000 1.133 230 D CA 0.036 54.054 54.000 0.031 0.000 0.831 230 D CB 0.731 41.559 40.800 0.046 0.000 0.962 230 D HN 0.064 nan 8.370 nan 0.000 0.502 231 V N 2.123 122.031 119.914 -0.011 0.000 2.295 231 V HA -0.252 3.870 4.120 0.003 0.000 0.246 231 V C 2.424 178.494 176.094 -0.039 0.000 1.049 231 V CA 2.118 64.369 62.300 -0.081 0.000 1.024 231 V CB -0.350 31.334 31.823 -0.232 0.000 0.648 231 V HN 0.290 nan 8.190 nan 0.000 0.447 232 D N -0.003 120.391 120.400 -0.010 0.000 2.097 232 D HA -0.243 4.399 4.640 0.003 0.000 0.195 232 D C 1.622 177.958 176.300 0.060 0.000 0.989 232 D CA 1.723 55.745 54.000 0.035 0.000 0.827 232 D CB -0.636 40.185 40.800 0.034 0.000 0.966 232 D HN 0.358 nan 8.370 nan 0.000 0.456 233 D N 0.594 121.024 120.400 0.051 0.000 2.123 233 D HA -0.103 4.539 4.640 0.003 0.000 0.196 233 D C 2.279 178.627 176.300 0.079 0.000 0.992 233 D CA 0.373 54.407 54.000 0.058 0.000 0.833 233 D CB -0.498 40.330 40.800 0.046 0.000 0.954 233 D HN 0.226 nan 8.370 nan 0.000 0.455 234 L N 0.139 121.418 121.223 0.094 0.000 2.083 234 L HA -0.150 4.192 4.340 0.003 0.000 0.209 234 L C 2.262 179.217 176.870 0.142 0.000 1.083 234 L CA 0.890 55.810 54.840 0.133 0.000 0.752 234 L CB -0.036 42.141 42.059 0.197 0.000 0.899 234 L HN 0.045 nan 8.230 nan 0.000 0.433 235 L N -1.850 119.447 121.223 0.123 0.000 2.072 235 L HA -0.173 4.169 4.340 0.003 0.000 0.205 235 L C 2.399 179.346 176.870 0.128 0.000 1.079 235 L CA 0.578 55.479 54.840 0.101 0.000 0.752 235 L CB -0.422 41.683 42.059 0.076 0.000 0.906 235 L HN 0.047 nan 8.230 nan 0.000 0.436 236 V N 0.196 120.186 119.914 0.125 0.000 2.392 236 V HA -0.295 3.827 4.120 0.003 0.000 0.249 236 V C 2.357 178.512 176.094 0.102 0.000 1.059 236 V CA 1.657 64.026 62.300 0.115 0.000 1.051 236 V CB -0.326 31.547 31.823 0.083 0.000 0.658 236 V HN 0.352 nan 8.190 nan 0.000 0.455 237 L N -1.089 120.195 121.223 0.102 0.000 2.072 237 L HA -0.119 4.224 4.340 0.003 0.000 0.205 237 L C 2.351 179.308 176.870 0.144 0.000 1.079 237 L CA 1.279 56.185 54.840 0.110 0.000 0.752 237 L CB -0.419 41.706 42.059 0.110 0.000 0.906 237 L HN 0.293 nan 8.230 nan 0.000 0.436 238 L N -0.391 120.928 121.223 0.160 0.000 2.191 238 L HA -0.222 4.120 4.340 0.003 0.000 0.212 238 L C 2.365 179.397 176.870 0.270 0.000 1.103 238 L CA 1.187 56.165 54.840 0.229 0.000 0.769 238 L CB -0.218 41.942 42.059 0.168 0.000 0.908 238 L HN 0.254 nan 8.230 nan 0.000 0.438 239 I N -1.128 119.557 120.570 0.192 0.000 2.333 239 I HA -0.250 3.922 4.170 0.003 0.000 0.246 239 I C 2.414 178.634 176.117 0.171 0.000 1.106 239 I CA 1.091 62.508 61.300 0.194 0.000 1.411 239 I CB -0.097 38.010 38.000 0.178 0.000 1.082 239 I HN 0.234 nan 8.210 nan 0.000 0.420 240 M N 0.075 119.753 119.600 0.130 0.000 2.229 240 M HA -0.197 4.285 4.480 0.003 0.000 0.264 240 M C 1.420 177.832 176.300 0.187 0.000 1.063 240 M CA 1.516 56.878 55.300 0.104 0.000 1.114 240 M CB -0.301 32.287 32.600 -0.021 0.000 1.387 240 M HN 0.166 nan 8.290 nan 0.000 0.420 241 D N -1.047 119.427 120.400 0.125 0.000 2.249 241 D HA -0.052 4.590 4.640 0.003 0.000 0.205 241 D C 0.986 177.089 176.300 -0.328 0.000 0.962 241 D CA 1.273 55.208 54.000 -0.108 0.000 0.860 241 D CB 0.202 40.805 40.800 -0.328 0.000 0.955 241 D HN 0.394 nan 8.370 nan 0.000 0.505 242 Y N 0.378 120.767 120.300 0.148 0.000 2.481 242 Y HA 0.121 4.674 4.550 0.004 0.000 0.247 242 Y C 0.985 177.051 175.900 0.276 0.000 1.151 242 Y CA -0.526 57.675 58.100 0.168 0.000 1.238 242 Y CB 0.168 38.689 38.460 0.103 0.000 1.179 242 Y HN -0.208 nan 8.280 nan 0.000 0.524 243 S N -0.901 114.982 115.700 0.304 0.000 2.568 243 S HA -0.025 4.447 4.470 0.003 0.000 0.282 243 S C 1.770 176.424 174.600 0.090 0.000 1.338 243 S CA 0.215 58.544 58.200 0.215 0.000 1.045 243 S CB 1.528 64.794 63.200 0.111 0.000 0.873 243 S HN 0.306 nan 8.310 nan 0.000 0.516 244 S N 1.316 116.826 115.700 -0.318 0.000 2.372 244 S HA -0.207 4.265 4.470 0.003 0.000 0.227 244 S C 0.716 175.225 174.600 -0.152 0.000 1.044 244 S CA 1.649 59.521 58.200 -0.547 0.000 1.050 244 S CB -0.819 61.902 63.200 -0.798 0.000 0.901 244 S HN 0.965 nan 8.310 nan 0.000 0.447 245 E N 0.324 120.461 120.200 -0.104 0.000 2.256 245 E HA 0.492 4.844 4.350 0.003 0.000 0.267 245 E C -0.661 175.932 176.600 -0.012 0.000 0.892 245 E CA -0.957 55.416 56.400 -0.044 0.000 0.775 245 E CB 1.016 30.685 29.700 -0.052 0.000 1.207 245 E HN 0.171 nan 8.360 nan 0.000 0.420 246 E N 1.322 121.521 120.200 -0.001 0.000 2.829 246 E HA -0.020 4.332 4.350 0.003 0.000 0.264 246 E C -1.326 175.262 176.600 -0.019 0.000 0.922 246 E CA 0.405 56.809 56.400 0.005 0.000 0.960 246 E CB 0.516 30.202 29.700 -0.023 0.000 0.918 246 E HN 0.376 nan 8.360 nan 0.000 0.497 247 V N 4.452 124.357 119.914 -0.015 0.000 2.789 247 V HA 0.247 4.369 4.120 0.003 0.000 0.311 247 V C -0.115 175.941 176.094 -0.062 0.000 1.073 247 V CA -0.866 61.419 62.300 -0.024 0.000 0.921 247 V CB 1.849 33.682 31.823 0.017 0.000 1.009 247 V HN 0.843 nan 8.190 nan 0.000 0.426 248 E N 1.937 122.110 120.200 -0.045 0.000 2.373 248 E HA 0.151 4.503 4.350 0.003 0.000 0.263 248 E C 0.976 177.585 176.600 0.016 0.000 1.073 248 E CA -0.068 56.325 56.400 -0.012 0.000 0.894 248 E CB 1.069 30.779 29.700 0.016 0.000 1.008 248 E HN 0.791 nan 8.360 nan 0.000 0.420 249 E N 2.780 123.006 120.200 0.045 0.000 2.035 249 E HA -0.347 4.005 4.350 0.003 0.000 0.204 249 E C 1.614 178.229 176.600 0.025 0.000 1.025 249 E CA 2.028 58.436 56.400 0.014 0.000 0.835 249 E CB -0.037 29.664 29.700 0.002 0.000 0.764 249 E HN 0.743 nan 8.360 nan 0.000 0.457 250 E N -0.751 119.467 120.200 0.030 0.000 2.114 250 E HA -0.228 4.124 4.350 0.003 0.000 0.199 250 E C 1.967 178.586 176.600 0.032 0.000 1.008 250 E CA 2.084 58.501 56.400 0.028 0.000 0.810 250 E CB -0.086 29.630 29.700 0.026 0.000 0.739 250 E HN 0.309 nan 8.360 nan 0.000 0.456 251 T N 0.325 114.898 114.554 0.032 0.000 2.759 251 T HA -0.148 4.204 4.350 0.003 0.000 0.269 251 T C 1.795 176.527 174.700 0.053 0.000 1.042 251 T CA 1.312 63.432 62.100 0.035 0.000 1.140 251 T CB -0.246 68.638 68.868 0.026 0.000 0.864 251 T HN 0.357 nan 8.240 nan 0.000 0.455 252 A N 1.416 124.271 122.820 0.058 0.000 1.968 252 A HA -0.083 4.239 4.320 0.003 0.000 0.217 252 A C 2.285 179.931 177.584 0.103 0.000 1.169 252 A CA 0.988 53.078 52.037 0.089 0.000 0.638 252 A CB -0.453 18.595 19.000 0.081 0.000 0.812 252 A HN 0.579 nan 8.150 nan 0.000 0.446 253 Q N 0.042 119.887 119.800 0.075 0.000 2.124 253 Q HA -0.145 4.197 4.340 0.003 0.000 0.202 253 Q C 1.496 177.535 176.000 0.065 0.000 0.977 253 Q CA 1.300 57.146 55.803 0.072 0.000 0.850 253 Q CB -0.307 28.459 28.738 0.048 0.000 0.901 253 Q HN 0.602 nan 8.270 nan 0.000 0.429 254 N N 0.978 119.710 118.700 0.053 0.000 2.244 254 N HA -0.064 4.678 4.740 0.003 0.000 0.183 254 N C 1.826 177.365 175.510 0.049 0.000 1.016 254 N CA 0.941 54.013 53.050 0.036 0.000 0.866 254 N CB -0.058 38.444 38.487 0.025 0.000 0.980 254 N HN 0.293 nan 8.380 nan 0.000 0.430 255 I N 0.680 121.308 120.570 0.097 0.000 2.315 255 I HA -0.219 3.953 4.170 0.003 0.000 0.248 255 I C 2.245 178.467 176.117 0.175 0.000 1.117 255 I CA 0.552 61.953 61.300 0.170 0.000 1.404 255 I CB -0.146 37.984 38.000 0.217 0.000 1.071 255 I HN 0.062 nan 8.210 nan 0.000 0.419 256 L N 0.591 121.900 121.223 0.144 0.000 1.994 256 L HA -0.216 4.126 4.340 0.003 0.000 0.208 256 L C 2.551 179.418 176.870 -0.005 0.000 1.071 256 L CA 1.904 56.819 54.840 0.124 0.000 0.745 256 L CB -0.815 41.362 42.059 0.196 0.000 0.892 256 L HN 0.152 nan 8.230 nan 0.000 0.431 257 Q N -0.148 119.658 119.800 0.011 0.000 2.061 257 Q HA -0.272 4.070 4.340 0.003 0.000 0.204 257 Q C 2.093 178.046 176.000 -0.078 0.000 0.984 257 Q CA 2.037 57.825 55.803 -0.024 0.000 0.846 257 Q CB -0.745 27.986 28.738 -0.013 0.000 0.902 257 Q HN 0.679 nan 8.270 nan 0.000 0.421 258 D N -0.348 119.997 120.400 -0.090 0.000 2.149 258 D HA -0.188 4.454 4.640 0.003 0.000 0.194 258 D C 1.438 177.535 176.300 -0.339 0.000 1.001 258 D CA 1.187 55.070 54.000 -0.194 0.000 0.849 258 D CB -0.200 40.482 40.800 -0.197 0.000 0.939 258 D HN 0.186 nan 8.370 nan 0.000 0.449 259 F N -0.389 119.346 119.950 -0.358 0.000 2.615 259 F HA 0.215 4.744 4.527 0.003 0.000 0.297 259 F C 2.060 177.632 175.800 -0.381 0.000 1.124 259 F CA 0.178 57.876 58.000 -0.504 0.000 1.451 259 F CB 0.108 38.413 39.000 -1.158 0.000 1.103 259 F HN 0.047 nan 8.300 nan 0.000 0.569 260 I N -0.736 119.749 120.570 -0.141 0.000 2.400 260 I HA -0.177 3.995 4.170 0.003 0.000 0.248 260 I C 2.409 178.497 176.117 -0.048 0.000 1.109 260 I CA 1.641 62.910 61.300 -0.052 0.000 1.425 260 I CB -0.407 37.580 38.000 -0.021 0.000 1.094 260 I HN 0.190 nan 8.210 nan 0.000 0.425 261 T N -1.498 113.011 114.554 -0.076 0.000 3.115 261 T HA 0.045 4.397 4.350 0.003 0.000 0.235 261 T C 1.799 176.445 174.700 -0.090 0.000 0.999 261 T CA -0.047 62.013 62.100 -0.066 0.000 1.276 261 T CB -0.258 68.575 68.868 -0.058 0.000 0.967 261 T HN 0.053 nan 8.240 nan 0.000 0.420 262 R N 1.238 121.660 120.500 -0.130 0.000 1.536 262 R HA 0.113 4.455 4.340 0.003 0.000 0.105 262 R C 0.634 176.817 176.300 -0.195 0.000 0.562 262 R CA 0.171 56.179 56.100 -0.153 0.000 1.837 262 R CB -0.210 29.983 30.300 -0.179 0.000 0.508 262 R HN 0.297 nan 8.270 nan 0.000 0.728 263 R N 1.221 121.525 120.500 -0.327 0.000 2.767 263 R HA -0.091 4.251 4.340 0.003 0.000 0.264 263 R C -0.257 175.906 176.300 -0.228 0.000 0.987 263 R CA 0.656 56.528 56.100 -0.380 0.000 1.114 263 R CB 0.129 29.960 30.300 -0.781 0.000 0.976 263 R HN 0.425 nan 8.270 nan 0.000 0.437 264 E N 3.344 123.513 120.200 -0.053 0.000 2.216 264 E HA 0.106 4.458 4.350 0.003 0.000 0.279 264 E C -1.858 174.934 176.600 0.319 0.000 0.997 264 E CA -1.972 54.492 56.400 0.107 0.000 0.817 264 E CB 1.242 30.994 29.700 0.086 0.000 1.096 264 E HN 0.406 nan 8.360 nan 0.000 0.393 265 P HA -0.060 nan 4.420 nan 0.000 0.301 265 P C -0.223 177.244 177.300 0.278 0.000 1.560 265 P CA 0.092 63.456 63.100 0.440 0.000 0.784 265 P CB -0.587 31.368 31.700 0.426 0.000 1.715 266 S N -0.440 115.414 115.700 0.257 0.000 2.533 266 S HA 0.132 4.604 4.470 0.003 0.000 0.282 266 S C -1.479 173.208 174.600 0.146 0.000 1.304 266 S CA -1.003 57.298 58.200 0.168 0.000 1.063 266 S CB 0.192 63.478 63.200 0.143 0.000 0.881 266 S HN -0.017 nan 8.310 nan 0.000 0.493 267 P HA -0.234 nan 4.420 nan 0.000 0.219 267 P C 1.099 178.439 177.300 0.067 0.000 1.161 267 P CA 1.425 64.559 63.100 0.057 0.000 0.909 267 P CB -0.150 31.571 31.700 0.034 0.000 0.793 268 I N -1.524 119.093 120.570 0.079 0.000 2.353 268 I HA -0.128 4.044 4.170 0.003 0.000 0.248 268 I C 2.451 178.644 176.117 0.126 0.000 1.119 268 I CA 1.551 62.902 61.300 0.086 0.000 1.417 268 I CB -1.638 36.405 38.000 0.072 0.000 1.078 268 I HN -0.052 nan 8.210 nan 0.000 0.421 269 S N 0.751 116.548 115.700 0.163 0.000 2.399 269 S HA -0.070 4.402 4.470 0.003 0.000 0.231 269 S C 2.088 176.894 174.600 0.343 0.000 1.022 269 S CA 1.197 59.539 58.200 0.237 0.000 0.983 269 S CB -0.367 62.995 63.200 0.271 0.000 0.803 269 S HN 0.426 nan 8.310 nan 0.000 0.480 270 I N 1.669 122.382 120.570 0.238 0.000 2.333 270 I HA -0.098 4.074 4.170 0.003 0.000 0.246 270 I C 2.635 178.824 176.117 0.120 0.000 1.106 270 I CA 1.225 62.560 61.300 0.059 0.000 1.411 270 I CB -0.450 37.474 38.000 -0.127 0.000 1.082 270 I HN 0.434 nan 8.210 nan 0.000 0.420 271 S N 0.652 116.427 115.700 0.126 0.000 2.447 271 S HA -0.075 4.397 4.470 0.003 0.000 0.233 271 S C 2.072 176.815 174.600 0.237 0.000 1.006 271 S CA 0.553 58.858 58.200 0.175 0.000 0.957 271 S CB -0.265 63.001 63.200 0.109 0.000 0.773 271 S HN 0.347 nan 8.310 nan 0.000 0.507 272 R N 0.734 121.348 120.500 0.190 0.000 2.080 272 R HA 0.188 4.530 4.340 0.003 0.000 0.222 272 R C 2.253 178.646 176.300 0.156 0.000 1.107 272 R CA 1.086 57.282 56.100 0.159 0.000 0.980 272 R CB -0.988 29.393 30.300 0.135 0.000 0.879 272 R HN 0.421 nan 8.270 nan 0.000 0.439 273 V N 1.726 121.771 119.914 0.218 0.000 2.720 273 V HA -0.151 3.971 4.120 0.003 0.000 0.256 273 V C 2.074 178.274 176.094 0.177 0.000 1.082 273 V CA 1.263 63.703 62.300 0.233 0.000 1.101 273 V CB -0.382 31.709 31.823 0.447 0.000 0.693 273 V HN 0.236 nan 8.190 nan 0.000 0.479 274 L N 0.199 121.529 121.223 0.179 0.000 2.592 274 L HA 0.341 4.683 4.340 0.003 0.000 0.227 274 L C 1.563 178.410 176.870 -0.037 0.000 1.127 274 L CA 0.737 55.672 54.840 0.159 0.000 0.884 274 L CB -0.235 42.014 42.059 0.316 0.000 1.065 274 L HN 0.517 nan 8.230 nan 0.000 0.457 275 G N -0.443 108.323 108.800 -0.057 0.000 2.142 275 G HA2 -0.309 3.653 3.960 0.003 0.000 0.225 275 G HA3 -0.309 3.653 3.960 0.003 0.000 0.225 275 G C -0.363 174.308 174.900 -0.382 0.000 1.015 275 G CA -0.448 44.524 45.100 -0.214 0.000 0.716 275 G HN 0.291 nan 8.290 nan 0.000 0.508 276 Y N 0.633 120.968 120.300 0.058 0.000 2.842 276 Y HA 0.417 4.969 4.550 0.003 0.000 0.334 276 Y C 0.436 176.362 175.900 0.043 0.000 1.019 276 Y CA -1.694 56.434 58.100 0.048 0.000 1.258 276 Y CB 1.045 39.533 38.460 0.046 0.000 1.106 276 Y HN 0.171 nan 8.280 nan 0.000 0.545 277 D N 2.983 123.461 120.400 0.129 0.000 2.419 277 D HA 0.141 4.783 4.640 0.003 0.000 0.281 277 D C -0.702 175.659 176.300 0.101 0.000 1.398 277 D CA 0.872 54.929 54.000 0.095 0.000 1.047 277 D CB 0.200 41.036 40.800 0.060 0.000 1.115 277 D HN 0.184 nan 8.370 nan 0.000 0.540 278 V N 3.791 123.763 119.914 0.097 0.000 3.007 278 V HA 0.321 4.443 4.120 0.003 0.000 0.311 278 V C 0.037 176.169 176.094 0.063 0.000 1.120 278 V CA -0.716 61.630 62.300 0.076 0.000 0.980 278 V CB 2.177 34.046 31.823 0.076 0.000 1.033 278 V HN 0.357 nan 8.190 nan 0.000 0.429 279 Q N 1.128 120.957 119.800 0.048 0.000 2.057 279 Q HA 0.393 4.735 4.340 0.003 0.000 0.216 279 Q C -0.341 175.680 176.000 0.035 0.000 0.788 279 Q CA 0.039 55.868 55.803 0.042 0.000 1.053 279 Q CB 1.346 30.105 28.738 0.036 0.000 1.210 279 Q HN 0.688 nan 8.270 nan 0.000 0.455 280 Q N -0.613 119.207 119.800 0.033 0.000 2.380 280 Q HA 0.541 4.883 4.340 0.003 0.000 0.245 280 Q C -0.363 175.648 176.000 0.020 0.000 0.893 280 Q CA -0.070 55.748 55.803 0.025 0.000 0.922 280 Q CB 1.140 29.890 28.738 0.020 0.000 1.432 280 Q HN 0.224 nan 8.270 nan 0.000 0.434 281 A N 2.759 125.590 122.820 0.018 0.000 2.084 281 A HA -0.158 4.165 4.320 0.003 0.000 0.221 281 A C 1.705 179.288 177.584 -0.002 0.000 1.161 281 A CA 2.097 54.140 52.037 0.009 0.000 0.653 281 A CB -0.343 18.663 19.000 0.011 0.000 0.802 281 A HN 0.790 nan 8.150 nan 0.000 0.457 282 A N -0.883 121.938 122.820 0.000 0.000 2.119 282 A HA -0.080 4.242 4.320 0.003 0.000 0.216 282 A C 1.967 179.546 177.584 -0.008 0.000 1.152 282 A CA 1.131 53.165 52.037 -0.005 0.000 0.708 282 A CB -0.353 18.646 19.000 -0.002 0.000 0.805 282 A HN 0.676 nan 8.150 nan 0.000 0.460 283 Q N -0.272 119.526 119.800 -0.003 0.000 2.297 283 Q HA 0.013 4.355 4.340 0.003 0.000 0.204 283 Q C 1.742 177.732 176.000 -0.017 0.000 0.962 283 Q CA 0.726 56.528 55.803 -0.003 0.000 0.879 283 Q CB -0.278 28.465 28.738 0.010 0.000 0.947 283 Q HN 0.682 nan 8.270 nan 0.000 0.462 284 L N 0.906 122.112 121.223 -0.027 0.000 2.017 284 L HA -0.199 4.143 4.340 0.003 0.000 0.208 284 L C 1.709 178.540 176.870 -0.064 0.000 1.073 284 L CA 1.013 55.820 54.840 -0.055 0.000 0.745 284 L CB -0.526 41.497 42.059 -0.059 0.000 0.894 284 L HN 0.180 nan 8.230 nan 0.000 0.432 285 D N 0.091 120.461 120.400 -0.050 0.000 2.393 285 D HA -0.171 4.471 4.640 0.003 0.000 0.220 285 D C 1.050 177.324 176.300 -0.042 0.000 0.974 285 D CA 1.106 55.077 54.000 -0.049 0.000 0.931 285 D CB -0.043 40.734 40.800 -0.037 0.000 0.889 285 D HN 0.411 nan 8.370 nan 0.000 0.512 286 D N -0.571 119.807 120.400 -0.037 0.000 2.407 286 D HA 0.044 4.686 4.640 0.003 0.000 0.208 286 D C 0.201 176.482 176.300 -0.030 0.000 1.083 286 D CA 0.054 54.038 54.000 -0.027 0.000 0.844 286 D CB 1.240 42.031 40.800 -0.015 0.000 0.967 286 D HN -0.038 nan 8.370 nan 0.000 0.506 287 V N 2.343 122.226 119.914 -0.052 0.000 2.385 287 V HA 0.185 4.307 4.120 0.003 0.000 0.269 287 V C 0.160 176.205 176.094 -0.082 0.000 1.043 287 V CA -0.532 61.729 62.300 -0.064 0.000 0.906 287 V CB 1.093 32.850 31.823 -0.109 0.000 0.995 287 V HN -0.081 nan 8.190 nan 0.000 0.467 288 L N 6.049 127.247 121.223 -0.043 0.000 2.357 288 L HA 0.662 5.004 4.340 0.003 0.000 0.273 288 L C -0.118 176.743 176.870 -0.015 0.000 1.080 288 L CA 0.211 55.033 54.840 -0.029 0.000 0.803 288 L CB 1.718 43.775 42.059 -0.002 0.000 1.174 288 L HN 0.391 nan 8.230 nan 0.000 0.443 289 V N 0.846 120.767 119.914 0.011 0.000 2.932 289 V HA 0.478 4.600 4.120 0.003 0.000 0.307 289 V C -0.709 175.492 176.094 0.177 0.000 1.147 289 V CA -0.625 61.731 62.300 0.093 0.000 0.951 289 V CB 2.353 34.224 31.823 0.080 0.000 1.031 289 V HN 0.694 nan 8.190 nan 0.000 0.426 290 S N 2.574 118.370 115.700 0.159 0.000 2.498 290 S HA 0.734 5.206 4.470 0.003 0.000 0.317 290 S C 0.225 174.803 174.600 -0.035 0.000 1.090 290 S CA -0.247 58.011 58.200 0.097 0.000 1.089 290 S CB 1.551 64.778 63.200 0.046 0.000 0.997 290 S HN 1.145 nan 8.310 nan 0.000 0.470 291 A N 2.860 125.581 122.820 -0.165 0.000 2.520 291 A HA 0.249 4.571 4.320 0.003 0.000 0.235 291 A C 1.327 178.745 177.584 -0.278 0.000 1.065 291 A CA 0.057 51.771 52.037 -0.539 0.000 0.764 291 A CB 0.158 18.899 19.000 -0.431 0.000 1.002 291 A HN 0.808 nan 8.150 nan 0.000 0.502 292 R N 0.903 121.232 120.500 -0.285 0.000 2.090 292 R HA 0.129 4.471 4.340 0.003 0.000 0.228 292 R C 1.635 177.766 176.300 -0.282 0.000 1.110 292 R CA 1.886 57.847 56.100 -0.231 0.000 0.973 292 R CB -0.306 29.882 30.300 -0.187 0.000 0.869 292 R HN 1.685 nan 8.270 nan 0.000 0.440 293 G N -2.523 106.137 108.800 -0.234 0.000 2.192 293 G HA2 -0.275 3.687 3.960 0.003 0.000 0.193 293 G HA3 -0.275 3.687 3.960 0.003 0.000 0.193 293 G C 0.791 175.615 174.900 -0.125 0.000 0.999 293 G CA 0.170 45.165 45.100 -0.175 0.000 0.659 293 G HN 0.359 nan 8.290 nan 0.000 0.503 294 Y N 0.336 120.629 120.300 -0.011 0.000 2.128 294 Y HA -0.094 4.458 4.550 0.003 0.000 0.284 294 Y C 3.059 178.969 175.900 0.017 0.000 1.154 294 Y CA 2.068 60.182 58.100 0.024 0.000 1.149 294 Y CB -0.136 38.355 38.460 0.051 0.000 0.976 294 Y HN 0.256 nan 8.280 nan 0.000 0.505 295 R N 0.528 121.133 120.500 0.174 0.000 2.070 295 R HA -0.201 4.141 4.340 0.003 0.000 0.233 295 R C 2.298 178.642 176.300 0.073 0.000 1.137 295 R CA 1.632 57.801 56.100 0.114 0.000 0.945 295 R CB -0.784 29.576 30.300 0.099 0.000 0.845 295 R HN 0.387 nan 8.270 nan 0.000 0.430 296 L N 0.879 122.128 121.223 0.043 0.000 2.083 296 L HA -0.165 4.178 4.340 0.003 0.000 0.209 296 L C 2.443 179.320 176.870 0.013 0.000 1.083 296 L CA 0.967 55.818 54.840 0.019 0.000 0.752 296 L CB -0.139 41.918 42.059 -0.003 0.000 0.899 296 L HN 0.275 nan 8.230 nan 0.000 0.433 297 L N -0.386 120.846 121.223 0.014 0.000 2.017 297 L HA -0.281 4.061 4.340 0.003 0.000 0.208 297 L C 2.630 179.520 176.870 0.033 0.000 1.073 297 L CA 1.677 56.523 54.840 0.011 0.000 0.745 297 L CB -0.393 41.674 42.059 0.013 0.000 0.894 297 L HN 0.289 nan 8.230 nan 0.000 0.432 298 K N -1.093 119.344 120.400 0.063 0.000 2.067 298 K HA -0.108 4.214 4.320 0.003 0.000 0.203 298 K C 2.073 178.696 176.600 0.038 0.000 1.048 298 K CA 1.423 57.742 56.287 0.053 0.000 0.954 298 K CB 0.050 32.592 32.500 0.069 0.000 0.737 298 K HN 0.068 nan 8.250 nan 0.000 0.444 299 T N 0.609 115.188 114.554 0.043 0.000 2.614 299 T HA -0.099 4.253 4.350 0.003 0.000 0.263 299 T C 1.802 176.516 174.700 0.023 0.000 1.055 299 T CA 1.798 63.919 62.100 0.035 0.000 1.162 299 T CB -0.053 68.840 68.868 0.042 0.000 0.863 299 T HN 0.018 nan 8.240 nan 0.000 0.414 300 V N 1.093 121.017 119.914 0.018 0.000 2.379 300 V HA 0.129 4.252 4.120 0.003 0.000 0.243 300 V C 2.505 178.601 176.094 0.004 0.000 1.035 300 V CA 1.427 63.732 62.300 0.009 0.000 1.035 300 V CB -0.835 30.990 31.823 0.004 0.000 0.673 300 V HN 0.492 nan 8.190 nan 0.000 0.457 301 A N -0.763 122.058 122.820 0.001 0.000 2.278 301 A HA 0.101 4.423 4.320 0.003 0.000 0.212 301 A C 0.974 178.558 177.584 0.000 0.000 1.213 301 A CA -0.253 51.781 52.037 -0.005 0.000 0.840 301 A CB -0.253 18.737 19.000 -0.016 0.000 0.866 301 A HN 0.400 nan 8.150 nan 0.000 0.489 302 R N -0.557 119.948 120.500 0.007 0.000 3.225 302 R HA -0.163 4.179 4.340 0.003 0.000 0.245 302 R C -0.628 175.676 176.300 0.007 0.000 0.928 302 R CA 0.640 56.745 56.100 0.008 0.000 0.632 302 R CB -2.168 28.135 30.300 0.004 0.000 1.038 302 R HN 0.417 nan 8.270 nan 0.000 0.461 303 I N 1.319 121.896 120.570 0.012 0.000 2.378 303 I HA 0.289 4.461 4.170 0.003 0.000 0.291 303 I C -1.817 174.310 176.117 0.015 0.000 0.992 303 I CA -2.844 58.464 61.300 0.013 0.000 1.154 303 I CB 1.691 39.702 38.000 0.018 0.000 1.315 303 I HN -0.178 nan 8.210 nan 0.000 0.448 304 P HA 0.036 nan 4.420 nan 0.000 0.266 304 P C 0.946 178.222 177.300 -0.041 0.000 1.195 304 P CA -0.291 62.794 63.100 -0.025 0.000 0.768 304 P CB 0.793 32.471 31.700 -0.036 0.000 0.838 305 L N 3.209 124.384 121.223 -0.080 0.000 2.079 305 L HA -0.222 4.120 4.340 0.003 0.000 0.210 305 L C 2.341 178.972 176.870 -0.399 0.000 1.081 305 L CA 2.411 57.160 54.840 -0.151 0.000 0.752 305 L CB -1.686 40.247 42.059 -0.210 0.000 0.896 305 L HN 0.449 nan 8.230 nan 0.000 0.433 306 S N -1.112 114.342 115.700 -0.409 0.000 2.383 306 S HA -0.182 4.290 4.470 0.003 0.000 0.229 306 S C 2.058 176.530 174.600 -0.215 0.000 1.030 306 S CA 1.449 59.359 58.200 -0.482 0.000 1.002 306 S CB -0.762 62.292 63.200 -0.244 0.000 0.829 306 S HN 0.445 nan 8.310 nan 0.000 0.467 307 I N 1.948 122.466 120.570 -0.087 0.000 2.500 307 I HA 0.017 4.189 4.170 0.003 0.000 0.252 307 I C 2.855 179.018 176.117 0.076 0.000 1.142 307 I CA 0.834 62.140 61.300 0.010 0.000 1.451 307 I CB -0.943 37.063 38.000 0.010 0.000 1.093 307 I HN 0.495 nan 8.210 nan 0.000 0.430 308 G N 0.221 109.077 108.800 0.094 0.000 2.442 308 G HA2 -0.259 3.703 3.960 0.003 0.000 0.219 308 G HA3 -0.259 3.703 3.960 0.003 0.000 0.219 308 G C 1.602 176.717 174.900 0.359 0.000 1.141 308 G CA 0.545 45.772 45.100 0.212 0.000 0.763 308 G HN 0.373 nan 8.290 nan 0.000 0.554 309 Y N 0.984 121.462 120.300 0.297 0.000 2.181 309 Y HA -0.248 4.304 4.550 0.003 0.000 0.284 309 Y C 2.937 178.916 175.900 0.131 0.000 1.179 309 Y CA 1.205 59.465 58.100 0.267 0.000 1.179 309 Y CB -0.201 38.365 38.460 0.177 0.000 0.973 309 Y HN 0.334 nan 8.280 nan 0.000 0.519 310 N N -0.360 118.498 118.700 0.265 0.000 2.135 310 N HA -0.149 4.593 4.740 0.003 0.000 0.186 310 N C 1.735 177.336 175.510 0.151 0.000 1.027 310 N CA 1.144 54.292 53.050 0.164 0.000 0.849 310 N CB -0.274 38.289 38.487 0.127 0.000 1.002 310 N HN -0.014 nan 8.380 nan 0.000 0.425 311 V N 1.184 121.196 119.914 0.165 0.000 2.255 311 V HA -0.210 3.912 4.120 0.003 0.000 0.247 311 V C 2.310 178.541 176.094 0.229 0.000 1.051 311 V CA 1.470 63.907 62.300 0.229 0.000 1.018 311 V CB -0.618 31.267 31.823 0.103 0.000 0.641 311 V HN 0.156 nan 8.190 nan 0.000 0.445 312 V N -0.296 119.651 119.914 0.055 0.000 2.407 312 V HA -0.270 3.852 4.120 0.003 0.000 0.248 312 V C 2.581 178.682 176.094 0.012 0.000 1.055 312 V CA 2.343 64.613 62.300 -0.049 0.000 1.049 312 V CB -0.784 30.838 31.823 -0.335 0.000 0.662 312 V HN 0.459 nan 8.190 nan 0.000 0.455 313 R N -0.529 119.998 120.500 0.044 0.000 2.096 313 R HA -0.127 4.215 4.340 0.003 0.000 0.235 313 R C 2.274 178.556 176.300 -0.030 0.000 1.127 313 R CA 1.900 58.010 56.100 0.016 0.000 0.968 313 R CB -0.214 30.110 30.300 0.040 0.000 0.861 313 R HN 0.513 nan 8.270 nan 0.000 0.440 314 M N -1.265 118.305 119.600 -0.049 0.000 2.394 314 M HA 0.037 4.519 4.480 0.003 0.000 0.266 314 M C 0.461 176.504 176.300 -0.428 0.000 1.098 314 M CA 1.401 56.551 55.300 -0.249 0.000 1.149 314 M CB 0.386 32.776 32.600 -0.350 0.000 1.369 314 M HN 0.112 nan 8.290 nan 0.000 0.450 315 F N 0.168 120.098 119.950 -0.034 0.000 2.721 315 F HA 0.201 4.729 4.527 0.001 0.000 0.301 315 F C 1.176 176.948 175.800 -0.048 0.000 1.096 315 F CA -0.043 57.933 58.000 -0.039 0.000 1.308 315 F CB 0.234 39.207 39.000 -0.044 0.000 1.086 315 F HN 0.025 nan 8.300 nan 0.000 0.587 316 K N -0.558 119.880 120.400 0.064 0.000 7.382 316 K HA -0.259 4.063 4.320 0.003 0.000 0.476 316 K C 0.630 177.229 176.600 -0.001 0.000 0.371 316 K CA 2.130 58.426 56.287 0.016 0.000 1.942 316 K CB -1.735 30.771 32.500 0.009 0.000 0.717 316 K HN 0.449 nan 8.250 nan 0.000 0.835 317 T N -2.521 112.048 114.554 0.024 0.000 2.906 317 T HA 0.576 4.928 4.350 0.003 0.000 0.295 317 T C 0.757 175.439 174.700 -0.029 0.000 1.075 317 T CA -0.436 61.653 62.100 -0.018 0.000 1.005 317 T CB 1.850 70.716 68.868 -0.003 0.000 1.136 317 T HN 0.131 nan 8.240 nan 0.000 0.498 318 L N 1.542 122.724 121.223 -0.068 0.000 2.042 318 L HA 0.036 4.378 4.340 0.003 0.000 0.210 318 L C 2.142 178.982 176.870 -0.050 0.000 1.076 318 L CA 2.611 57.406 54.840 -0.076 0.000 0.749 318 L CB -1.172 40.841 42.059 -0.076 0.000 0.893 318 L HN 1.007 nan 8.230 nan 0.000 0.432 319 D N -1.567 118.818 120.400 -0.025 0.000 2.172 319 D HA -0.250 4.392 4.640 0.003 0.000 0.196 319 D C 2.001 178.298 176.300 -0.005 0.000 0.999 319 D CA 1.391 55.385 54.000 -0.010 0.000 0.856 319 D CB 0.058 40.861 40.800 0.005 0.000 0.934 319 D HN 0.421 nan 8.370 nan 0.000 0.453 320 Q N -0.329 119.481 119.800 0.015 0.000 2.096 320 Q HA 0.029 4.371 4.340 0.003 0.000 0.197 320 Q C 2.622 178.610 176.000 -0.020 0.000 0.964 320 Q CA 0.530 56.369 55.803 0.060 0.000 0.838 320 Q CB -0.160 28.672 28.738 0.156 0.000 0.906 320 Q HN 0.498 nan 8.270 nan 0.000 0.444 321 I N 0.447 120.948 120.570 -0.116 0.000 2.264 321 I HA -0.268 3.904 4.170 0.003 0.000 0.248 321 I C 2.486 178.448 176.117 -0.258 0.000 1.111 321 I CA 1.149 62.230 61.300 -0.365 0.000 1.382 321 I CB -0.382 37.452 38.000 -0.276 0.000 1.060 321 I HN 0.105 nan 8.210 nan 0.000 0.418 322 S N 0.771 116.389 115.700 -0.136 0.000 2.399 322 S HA -0.169 4.303 4.470 0.003 0.000 0.231 322 S C 1.797 176.351 174.600 -0.077 0.000 1.022 322 S CA 1.458 59.602 58.200 -0.092 0.000 0.983 322 S CB -0.096 63.073 63.200 -0.052 0.000 0.803 322 S HN 0.422 nan 8.310 nan 0.000 0.480 323 K N 0.691 121.053 120.400 -0.064 0.000 2.358 323 K HA 0.383 4.705 4.320 0.003 0.000 0.197 323 K C 0.397 176.975 176.600 -0.037 0.000 1.025 323 K CA 0.128 56.395 56.287 -0.033 0.000 1.104 323 K CB 0.474 32.974 32.500 -0.000 0.000 0.855 323 K HN 0.345 nan 8.250 nan 0.000 0.531 324 A N 1.965 124.722 122.820 -0.105 0.000 2.477 324 A HA 0.194 4.516 4.320 0.003 0.000 0.246 324 A C 0.559 178.097 177.584 -0.077 0.000 1.078 324 A CA -0.284 51.685 52.037 -0.113 0.000 0.770 324 A CB 0.211 18.932 19.000 -0.464 0.000 1.011 324 A HN 0.292 nan 8.150 nan 0.000 0.494 325 S N 1.496 117.190 115.700 -0.009 0.000 2.655 325 S HA 0.315 4.787 4.470 0.003 0.000 0.265 325 S C 1.055 175.647 174.600 -0.013 0.000 1.240 325 S CA -0.108 58.088 58.200 -0.007 0.000 0.986 325 S CB 0.906 64.117 63.200 0.019 0.000 0.985 325 S HN 0.688 nan 8.310 nan 0.000 0.562 326 V N 1.458 121.365 119.914 -0.011 0.000 2.427 326 V HA -0.103 4.019 4.120 0.003 0.000 0.248 326 V C 2.524 178.627 176.094 0.015 0.000 1.051 326 V CA 2.153 64.448 62.300 -0.009 0.000 1.048 326 V CB -1.353 30.465 31.823 -0.009 0.000 0.666 326 V HN 0.854 nan 8.190 nan 0.000 0.456 327 E N 0.186 120.401 120.200 0.024 0.000 2.110 327 E HA -0.180 4.172 4.350 0.003 0.000 0.193 327 E C 1.915 178.556 176.600 0.068 0.000 0.988 327 E CA 1.311 57.733 56.400 0.037 0.000 0.804 327 E CB -0.350 29.368 29.700 0.030 0.000 0.745 327 E HN 0.559 nan 8.360 nan 0.000 0.458 328 D N 0.266 120.723 120.400 0.095 0.000 2.084 328 D HA -0.116 4.526 4.640 0.003 0.000 0.194 328 D C 1.923 178.395 176.300 0.287 0.000 0.990 328 D CA 0.845 54.963 54.000 0.196 0.000 0.826 328 D CB -0.263 40.691 40.800 0.258 0.000 0.971 328 D HN 0.162 nan 8.370 nan 0.000 0.453 329 L N 0.564 121.884 121.223 0.162 0.000 2.265 329 L HA -0.133 4.209 4.340 0.003 0.000 0.215 329 L C 2.189 179.131 176.870 0.120 0.000 1.117 329 L CA 0.955 55.862 54.840 0.112 0.000 0.782 329 L CB -0.269 41.759 42.059 -0.051 0.000 0.914 329 L HN -0.010 nan 8.230 nan 0.000 0.441 330 K N 0.181 120.635 120.400 0.090 0.000 2.288 330 K HA -0.098 4.224 4.320 0.003 0.000 0.201 330 K C 1.974 178.616 176.600 0.069 0.000 1.048 330 K CA 0.686 57.012 56.287 0.064 0.000 0.956 330 K CB 0.038 32.563 32.500 0.042 0.000 0.746 330 K HN 0.330 nan 8.250 nan 0.000 0.461 331 K N 0.963 121.415 120.400 0.086 0.000 2.057 331 K HA -0.051 4.271 4.320 0.003 0.000 0.207 331 K C 0.663 177.297 176.600 0.057 0.000 1.049 331 K CA 0.596 56.917 56.287 0.057 0.000 0.931 331 K CB -0.128 32.394 32.500 0.037 0.000 0.714 331 K HN -0.097 nan 8.250 nan 0.000 0.440 332 V N 3.437 123.412 119.914 0.101 0.000 2.509 332 V HA -0.087 4.035 4.120 0.003 0.000 0.297 332 V C 0.562 176.699 176.094 0.071 0.000 1.014 332 V CA 0.180 62.539 62.300 0.099 0.000 1.127 332 V CB 0.234 32.165 31.823 0.180 0.000 0.925 332 V HN 0.292 nan 8.190 nan 0.000 0.480 333 E N 4.104 124.337 120.200 0.054 0.000 2.558 333 E HA 0.182 4.534 4.350 0.003 0.000 0.255 333 E C 1.277 177.907 176.600 0.049 0.000 0.968 333 E CA 0.861 57.288 56.400 0.045 0.000 0.939 333 E CB 0.060 29.785 29.700 0.041 0.000 0.921 333 E HN 1.017 nan 8.360 nan 0.000 0.477 334 G N 3.987 112.810 108.800 0.038 0.000 2.258 334 G HA2 -0.255 3.707 3.960 0.003 0.000 0.233 334 G HA3 -0.255 3.707 3.960 0.003 0.000 0.233 334 G C 0.011 174.930 174.900 0.031 0.000 1.006 334 G CA 0.064 45.183 45.100 0.033 0.000 0.620 334 G HN 0.513 nan 8.290 nan 0.000 0.511 335 I N 2.881 123.475 120.570 0.040 0.000 2.297 335 I HA 0.605 4.777 4.170 0.003 0.000 0.291 335 I C 1.302 177.437 176.117 0.029 0.000 1.033 335 I CA 0.201 61.522 61.300 0.035 0.000 1.253 335 I CB 1.018 39.047 38.000 0.048 0.000 1.396 335 I HN 0.256 nan 8.210 nan 0.000 0.476 336 G N 4.079 112.890 108.800 0.019 0.000 2.531 336 G HA2 0.143 4.105 3.960 0.003 0.000 0.253 336 G HA3 0.143 4.105 3.960 0.003 0.000 0.253 336 G C 0.721 175.628 174.900 0.013 0.000 1.439 336 G CA -0.103 45.007 45.100 0.016 0.000 1.056 336 G HN 0.491 nan 8.290 nan 0.000 0.555 337 E N -0.646 119.559 120.200 0.009 0.000 2.158 337 E HA -0.051 4.301 4.350 0.003 0.000 0.191 337 E C 2.245 178.847 176.600 0.002 0.000 0.982 337 E CA 0.642 57.046 56.400 0.006 0.000 0.823 337 E CB -0.007 29.696 29.700 0.006 0.000 0.766 337 E HN 0.519 nan 8.360 nan 0.000 0.468 338 K N 0.446 120.848 120.400 0.002 0.000 2.007 338 K HA -0.080 4.242 4.320 0.003 0.000 0.206 338 K C 2.073 178.671 176.600 -0.003 0.000 1.047 338 K CA 0.590 56.877 56.287 -0.001 0.000 0.937 338 K CB 0.068 32.568 32.500 -0.000 0.000 0.718 338 K HN -0.107 nan 8.250 nan 0.000 0.438 339 R N 0.505 121.005 120.500 -0.001 0.000 2.103 339 R HA -0.164 4.178 4.340 0.003 0.000 0.242 339 R C 2.302 178.595 176.300 -0.012 0.000 1.142 339 R CA 1.491 57.589 56.100 -0.004 0.000 0.960 339 R CB -0.848 29.454 30.300 0.004 0.000 0.858 339 R HN 0.352 nan 8.270 nan 0.000 0.439 340 A N 1.149 123.963 122.820 -0.010 0.000 1.858 340 A HA -0.184 4.138 4.320 0.003 0.000 0.216 340 A C 2.315 179.881 177.584 -0.029 0.000 1.190 340 A CA 1.526 53.550 52.037 -0.021 0.000 0.617 340 A CB -0.373 18.622 19.000 -0.008 0.000 0.827 340 A HN 0.147 nan 8.150 nan 0.000 0.443 341 R N -0.162 120.327 120.500 -0.019 0.000 2.083 341 R HA -0.045 4.297 4.340 0.003 0.000 0.237 341 R C 2.428 178.714 176.300 -0.022 0.000 1.137 341 R CA 1.593 57.681 56.100 -0.019 0.000 0.951 341 R CB -0.822 29.470 30.300 -0.012 0.000 0.851 341 R HN 0.523 nan 8.270 nan 0.000 0.434 342 A N 0.757 123.566 122.820 -0.019 0.000 1.859 342 A HA -0.210 4.112 4.320 0.003 0.000 0.217 342 A C 2.205 179.773 177.584 -0.027 0.000 1.198 342 A CA 1.876 53.902 52.037 -0.018 0.000 0.629 342 A CB -0.785 18.208 19.000 -0.013 0.000 0.830 342 A HN 0.264 nan 8.150 nan 0.000 0.446 343 I N -0.905 119.642 120.570 -0.038 0.000 2.179 343 I HA -0.223 3.949 4.170 0.003 0.000 0.242 343 I C 2.871 178.948 176.117 -0.067 0.000 1.088 343 I CA 1.571 62.836 61.300 -0.058 0.000 1.357 343 I CB -0.435 37.514 38.000 -0.085 0.000 1.051 343 I HN 0.449 nan 8.210 nan 0.000 0.409 344 S N 0.602 116.263 115.700 -0.066 0.000 2.343 344 S HA -0.229 4.243 4.470 0.003 0.000 0.219 344 S C 1.944 176.518 174.600 -0.044 0.000 1.033 344 S CA 1.790 59.953 58.200 -0.063 0.000 1.014 344 S CB -0.212 62.955 63.200 -0.055 0.000 0.915 344 S HN 0.422 nan 8.310 nan 0.000 0.435 345 E N 0.659 120.839 120.200 -0.032 0.000 2.072 345 E HA -0.095 4.257 4.350 0.003 0.000 0.191 345 E C 2.484 179.075 176.600 -0.015 0.000 0.985 345 E CA 1.368 57.755 56.400 -0.021 0.000 0.801 345 E CB -0.204 29.486 29.700 -0.016 0.000 0.750 345 E HN 0.748 nan 8.360 nan 0.000 0.452 346 S N 0.974 116.664 115.700 -0.017 0.000 2.368 346 S HA -0.151 4.321 4.470 0.003 0.000 0.225 346 S C 2.084 176.677 174.600 -0.012 0.000 1.030 346 S CA 0.813 59.007 58.200 -0.011 0.000 0.999 346 S CB -0.455 62.737 63.200 -0.013 0.000 0.844 346 S HN 0.168 nan 8.310 nan 0.000 0.459 347 I N 2.709 123.264 120.570 -0.024 0.000 2.286 347 I HA -0.154 4.018 4.170 0.003 0.000 0.245 347 I C 2.994 179.104 176.117 -0.012 0.000 1.104 347 I CA 1.352 62.637 61.300 -0.025 0.000 1.397 347 I CB -0.598 37.374 38.000 -0.047 0.000 1.072 347 I HN 0.511 nan 8.210 nan 0.000 0.417 348 S N -0.377 115.315 115.700 -0.013 0.000 2.382 348 S HA -0.212 4.260 4.470 0.003 0.000 0.228 348 S C 2.147 176.766 174.600 0.031 0.000 1.027 348 S CA 1.511 59.711 58.200 -0.000 0.000 0.991 348 S CB -0.650 62.541 63.200 -0.016 0.000 0.823 348 S HN 0.407 nan 8.310 nan 0.000 0.469 349 S N 1.488 117.205 115.700 0.027 0.000 2.359 349 S HA -0.007 4.465 4.470 0.003 0.000 0.224 349 S C 1.817 176.446 174.600 0.050 0.000 1.035 349 S CA 1.246 59.476 58.200 0.049 0.000 1.018 349 S CB -0.674 62.542 63.200 0.028 0.000 0.876 349 S HN 0.567 nan 8.310 nan 0.000 0.448 350 L N 1.155 122.392 121.223 0.023 0.000 1.976 350 L HA -0.136 4.206 4.340 0.003 0.000 0.209 350 L C 2.850 179.731 176.870 0.019 0.000 1.071 350 L CA 1.534 56.381 54.840 0.011 0.000 0.746 350 L CB -0.576 41.484 42.059 0.001 0.000 0.890 350 L HN 0.269 nan 8.230 nan 0.000 0.432 351 K N -0.486 119.930 120.400 0.027 0.000 2.013 351 K HA -0.349 3.973 4.320 0.003 0.000 0.225 351 K C 2.109 178.750 176.600 0.068 0.000 1.056 351 K CA 2.382 58.691 56.287 0.036 0.000 0.971 351 K CB -0.957 31.564 32.500 0.036 0.000 0.731 351 K HN 0.329 nan 8.250 nan 0.000 0.450 352 H N 0.697 119.758 119.070 -0.015 0.000 2.426 352 H HA -0.060 4.498 4.556 0.003 0.000 0.298 352 H C 2.150 177.470 175.328 -0.013 0.000 1.107 352 H CA 1.896 57.936 56.048 -0.013 0.000 1.298 352 H CB 0.150 29.904 29.762 -0.013 0.000 1.377 352 H HN 0.164 nan 8.280 nan 0.000 0.519 353 R N -0.432 120.014 120.500 -0.089 0.000 2.052 353 R HA 0.011 4.353 4.340 0.003 0.000 0.224 353 R C 2.174 178.411 176.300 -0.103 0.000 1.149 353 R CA 0.978 56.992 56.100 -0.144 0.000 0.962 353 R CB 0.135 30.394 30.300 -0.068 0.000 0.856 353 R HN 0.130 nan 8.270 nan 0.000 0.433 354 K N 0.391 120.758 120.400 -0.056 0.000 2.217 354 K HA -0.016 4.306 4.320 0.003 0.000 0.202 354 K C 1.284 177.859 176.600 -0.042 0.000 1.051 354 K CA 1.101 57.361 56.287 -0.045 0.000 0.952 354 K CB -0.062 32.420 32.500 -0.030 0.000 0.736 354 K HN 0.364 nan 8.250 nan 0.000 0.453 355 T N 0.000 114.533 114.554 -0.034 0.000 3.816 355 T HA 0.000 4.352 4.350 0.003 0.000 0.228 355 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 355 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 355 T HN 0.000 nan 8.240 nan 0.000 0.658