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 3kc3_1_G DATA FIRST_RESID 43 DATA SEQUENCE FPQFHVKSGL QIKKNAIIDD YKVTSQVLGL GINGKVLQIF NKRTQEKFAL DATA SEQUENCE KMLQDCPKAR REVELHWRAS QCPHIVRIVD VYENLYAGRK CLLIVMECLD DATA SEQUENCE GGELFSRIQD RXXXXFTERE ASEIMKSIGE AIQYLHSINI AHRDVKPENL DATA SEQUENCE LYTSKRPNAI LKLTDFGFAK ETTXXXXXXX XXXXXXXVAP EVLGPEKYDK DATA SEQUENCE SCDMWSLGVI MYILLCGYPP FYSNHXXXXX XGMKTRIRMG QYEFPNPEWS DATA SEQUENCE EVSEEVKMLI RNLLKTEPTQ RMTITEFMNH PWIMQSTKVP QTPLHTSRVL 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 43 F HA 0.000 nan 4.527 nan 0.000 0.279 43 F C 0.000 175.845 175.800 0.076 0.000 0.967 43 F CA 0.000 58.029 58.000 0.048 0.000 1.383 43 F CB 0.000 39.023 39.000 0.039 0.000 1.145 44 P HA 0.318 nan 4.420 nan 0.000 0.226 44 P C 0.055 177.380 177.300 0.042 0.000 1.832 44 P CA -0.229 62.856 63.100 -0.024 0.000 1.092 44 P CB 1.174 32.875 31.700 0.001 0.000 1.873 45 Q N 0.147 120.129 119.800 0.303 0.000 2.096 45 Q HA -0.198 4.142 4.340 -0.000 0.000 0.208 45 Q C 0.864 176.980 176.000 0.193 0.000 0.993 45 Q CA 1.515 57.534 55.803 0.360 0.000 0.862 45 Q CB -0.437 28.467 28.738 0.277 0.000 0.915 45 Q HN 0.370 nan 8.270 nan 0.000 0.416 46 F N -0.264 119.743 119.950 0.094 0.000 2.667 46 F HA -0.142 4.384 4.527 -0.000 0.000 0.295 46 F C 1.436 177.210 175.800 -0.043 0.000 1.185 46 F CA 0.999 59.010 58.000 0.018 0.000 1.479 46 F CB -0.048 38.938 39.000 -0.024 0.000 1.116 46 F HN 0.192 nan 8.300 nan 0.000 0.606 47 H N -2.027 117.117 119.070 0.124 0.000 2.548 47 H HA 0.183 4.739 4.556 -0.000 0.000 0.265 47 H C 0.109 175.469 175.328 0.054 0.000 0.969 47 H CA 0.021 56.106 56.048 0.063 0.000 1.155 47 H CB 0.318 30.070 29.762 -0.017 0.000 1.394 47 H HN -0.182 nan 8.280 nan 0.000 0.570 48 V N 2.126 122.124 119.914 0.141 0.000 2.364 48 V HA 0.162 4.282 4.120 -0.000 0.000 0.272 48 V C 0.085 176.194 176.094 0.025 0.000 1.036 48 V CA -0.637 61.720 62.300 0.094 0.000 0.880 48 V CB 1.067 32.950 31.823 0.101 0.000 0.991 48 V HN 0.214 nan 8.190 nan 0.000 0.460 49 K N 4.235 124.662 120.400 0.045 0.000 2.221 49 K HA 0.652 4.972 4.320 -0.000 0.000 0.243 49 K C 0.224 176.870 176.600 0.077 0.000 0.968 49 K CA -0.312 55.992 56.287 0.028 0.000 0.846 49 K CB 1.764 34.267 32.500 0.005 0.000 1.141 49 K HN 0.669 nan 8.250 nan 0.000 0.434 50 S N 0.837 116.598 115.700 0.103 0.000 2.573 50 S HA 0.378 4.848 4.470 -0.000 0.000 0.277 50 S C 0.627 175.413 174.600 0.310 0.000 1.346 50 S CA -0.333 57.965 58.200 0.164 0.000 1.034 50 S CB 0.515 63.815 63.200 0.167 0.000 0.879 50 S HN 0.801 nan 8.310 nan 0.000 0.528 51 G N 0.379 109.330 108.800 0.251 0.000 2.535 51 G HA2 0.500 4.460 3.960 -0.000 0.000 0.303 51 G HA3 0.500 4.460 3.960 -0.000 0.000 0.303 51 G C -0.649 174.294 174.900 0.072 0.000 1.237 51 G CA -1.025 44.256 45.100 0.302 0.000 0.986 51 G HN 0.757 nan 8.290 nan 0.000 0.494 52 L N -0.142 120.880 121.223 -0.335 0.000 2.410 52 L HA 0.354 4.694 4.340 -0.000 0.000 0.273 52 L C 0.098 176.671 176.870 -0.494 0.000 1.144 52 L CA -0.158 54.129 54.840 -0.922 0.000 0.863 52 L CB 1.169 42.637 42.059 -0.985 0.000 1.140 52 L HN 0.461 nan 8.230 nan 0.000 0.463 53 Q N 4.964 124.466 119.800 -0.497 0.000 2.425 53 Q HA 0.424 4.764 4.340 -0.000 0.000 0.254 53 Q C -0.998 174.793 176.000 -0.348 0.000 1.032 53 Q CA -0.115 55.497 55.803 -0.318 0.000 0.798 53 Q CB 0.584 29.193 28.738 -0.216 0.000 1.210 53 Q HN 0.655 nan 8.270 nan 0.000 0.491 54 I N 4.149 124.545 120.570 -0.291 0.000 2.494 54 I HA 0.063 4.233 4.170 -0.000 0.000 0.289 54 I C 0.492 176.467 176.117 -0.236 0.000 1.106 54 I CA 0.073 61.211 61.300 -0.270 0.000 1.369 54 I CB 0.364 38.247 38.000 -0.194 0.000 1.410 54 I HN 0.370 nan 8.210 nan 0.000 0.523 55 K N 6.506 126.705 120.400 -0.336 0.000 2.355 55 K HA 0.132 4.452 4.320 -0.000 0.000 0.270 55 K C 0.702 177.248 176.600 -0.090 0.000 1.003 55 K CA -0.251 55.872 56.287 -0.274 0.000 0.957 55 K CB 0.969 33.162 32.500 -0.510 0.000 0.939 55 K HN 0.443 nan 8.250 nan 0.000 0.482 56 K N 1.147 121.551 120.400 0.007 0.000 2.435 56 K HA 0.009 4.329 4.320 -0.000 0.000 0.199 56 K C 0.439 177.108 176.600 0.114 0.000 1.153 56 K CA 0.098 56.420 56.287 0.060 0.000 0.974 56 K CB 0.076 32.586 32.500 0.016 0.000 0.997 56 K HN 0.760 nan 8.250 nan 0.000 0.547 57 N N 1.953 120.733 118.700 0.133 0.000 2.305 57 N HA -0.042 4.698 4.740 -0.000 0.000 0.232 57 N C -0.189 175.415 175.510 0.157 0.000 1.274 57 N CA 0.181 53.311 53.050 0.133 0.000 0.870 57 N CB 0.654 39.221 38.487 0.133 0.000 1.105 57 N HN -0.103 nan 8.380 nan 0.000 0.436 58 A N 1.583 124.443 122.820 0.066 0.000 2.440 58 A HA 0.125 4.445 4.320 -0.000 0.000 0.251 58 A C 1.502 179.012 177.584 -0.124 0.000 1.089 58 A CA -0.613 51.422 52.037 -0.004 0.000 0.779 58 A CB -0.101 18.898 19.000 -0.003 0.000 1.022 58 A HN 0.856 nan 8.150 nan 0.000 0.492 59 I N 2.378 122.745 120.570 -0.339 0.000 2.361 59 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 59 I C 2.009 177.982 176.117 -0.241 0.000 1.133 59 I CA 1.988 62.867 61.300 -0.701 0.000 1.413 59 I CB -0.070 37.469 38.000 -0.769 0.000 1.073 59 I HN 0.861 nan 8.210 nan 0.000 0.424 60 I N -1.576 118.926 120.570 -0.113 0.000 2.394 60 I HA -0.228 3.941 4.170 -0.000 0.000 0.251 60 I C 1.820 177.938 176.117 0.002 0.000 1.136 60 I CA 1.492 62.780 61.300 -0.019 0.000 1.425 60 I CB -0.835 37.165 38.000 -0.000 0.000 1.079 60 I HN 0.044 nan 8.210 nan 0.000 0.425 61 D N 1.821 122.215 120.400 -0.010 0.000 2.133 61 D HA -0.202 4.438 4.640 -0.000 0.000 0.192 61 D C 1.698 177.994 176.300 -0.007 0.000 1.001 61 D CA 1.853 55.855 54.000 0.003 0.000 0.844 61 D CB -0.327 40.483 40.800 0.018 0.000 0.944 61 D HN 0.540 nan 8.370 nan 0.000 0.447 62 D N -1.824 118.574 120.400 -0.003 0.000 2.366 62 D HA 0.028 4.668 4.640 -0.000 0.000 0.205 62 D C -0.110 176.018 176.300 -0.286 0.000 1.022 62 D CA 0.312 54.245 54.000 -0.113 0.000 0.868 62 D CB 0.510 41.295 40.800 -0.025 0.000 0.953 62 D HN 0.287 nan 8.370 nan 0.000 0.514 63 Y N 0.115 120.385 120.300 -0.051 0.000 2.470 63 Y HA 0.223 4.773 4.550 -0.000 0.000 0.341 63 Y C 0.077 175.984 175.900 0.012 0.000 1.021 63 Y CA -1.230 56.862 58.100 -0.014 0.000 1.025 63 Y CB 1.989 40.409 38.460 -0.067 0.000 1.266 63 Y HN -0.420 nan 8.280 nan 0.000 0.448 64 K N 2.746 123.293 120.400 0.245 0.000 2.258 64 K HA 0.580 4.900 4.320 -0.000 0.000 0.284 64 K C -1.451 175.293 176.600 0.239 0.000 1.051 64 K CA -0.361 56.047 56.287 0.200 0.000 0.923 64 K CB 0.744 33.355 32.500 0.186 0.000 1.046 64 K HN 0.531 nan 8.250 nan 0.000 0.474 65 V N 4.802 124.806 119.914 0.150 0.000 2.383 65 V HA 0.146 4.266 4.120 -0.000 0.000 0.275 65 V C 0.656 176.830 176.094 0.133 0.000 1.036 65 V CA -0.619 61.750 62.300 0.114 0.000 0.889 65 V CB 0.963 32.810 31.823 0.040 0.000 0.985 65 V HN 1.032 nan 8.190 nan 0.000 0.459 66 T N 1.381 116.038 114.554 0.170 0.000 2.849 66 T HA 0.263 4.613 4.350 -0.000 0.000 0.276 66 T C 0.927 175.681 174.700 0.090 0.000 0.971 66 T CA 0.076 62.267 62.100 0.152 0.000 0.949 66 T CB 1.671 70.681 68.868 0.235 0.000 1.093 66 T HN 0.473 nan 8.240 nan 0.000 0.545 67 S N -0.884 114.864 115.700 0.080 0.000 2.539 67 S HA 0.169 4.639 4.470 -0.000 0.000 0.221 67 S C 0.667 175.298 174.600 0.052 0.000 0.987 67 S CA -0.336 57.896 58.200 0.053 0.000 0.929 67 S CB -0.553 62.677 63.200 0.049 0.000 0.832 67 S HN 0.723 nan 8.310 nan 0.000 0.492 68 Q N 2.392 122.236 119.800 0.073 0.000 2.283 68 Q HA 0.152 4.492 4.340 -0.000 0.000 0.269 68 Q C -0.504 175.521 176.000 0.042 0.000 1.187 68 Q CA 0.185 56.028 55.803 0.068 0.000 0.922 68 Q CB 0.075 28.873 28.738 0.101 0.000 1.323 68 Q HN 0.203 nan 8.270 nan 0.000 0.432 69 V N 5.925 125.859 119.914 0.034 0.000 2.872 69 V HA -0.110 4.010 4.120 -0.000 0.000 0.307 69 V C 1.268 177.377 176.094 0.025 0.000 1.072 69 V CA 0.549 62.863 62.300 0.023 0.000 1.148 69 V CB 0.741 32.578 31.823 0.024 0.000 0.954 69 V HN 0.887 nan 8.190 nan 0.000 0.490 70 L N 2.371 123.605 121.223 0.020 0.000 2.349 70 L HA 0.359 4.698 4.340 -0.000 0.000 0.200 70 L C 1.816 178.703 176.870 0.028 0.000 1.064 70 L CA 1.214 56.068 54.840 0.023 0.000 0.821 70 L CB 0.108 42.177 42.059 0.017 0.000 1.027 70 L HN 0.855 nan 8.230 nan 0.000 0.476 71 G N -1.427 107.388 108.800 0.026 0.000 3.258 71 G HA2 0.094 4.054 3.960 -0.000 0.000 0.175 71 G HA3 0.094 4.054 3.960 -0.000 0.000 0.175 71 G C 0.587 175.502 174.900 0.025 0.000 1.261 71 G CA 0.286 45.403 45.100 0.028 0.000 0.881 71 G HN 0.139 nan 8.290 nan 0.000 0.851 72 L N -0.276 120.959 121.223 0.020 0.000 4.245 72 L HA -0.220 4.119 4.340 -0.000 0.000 0.438 72 L C 1.927 178.808 176.870 0.019 0.000 1.121 72 L CA 0.822 55.672 54.840 0.015 0.000 0.984 72 L CB -2.509 39.558 42.059 0.013 0.000 1.873 72 L HN 0.809 nan 8.230 nan 0.000 1.054 73 G N 0.138 108.954 108.800 0.026 0.000 3.869 73 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 73 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 73 G C 0.566 175.486 174.900 0.033 0.000 0.870 73 G CA 1.785 46.904 45.100 0.032 0.000 0.731 73 G HN 0.597 nan 8.290 nan 0.000 1.403 74 I N -0.290 120.296 120.570 0.028 0.000 3.006 74 I HA 0.296 4.466 4.170 -0.000 0.000 0.306 74 I C 0.752 176.858 176.117 -0.019 0.000 1.250 74 I CA -0.030 61.284 61.300 0.023 0.000 0.996 74 I CB 2.155 40.194 38.000 0.065 0.000 1.261 74 I HN 0.676 nan 8.210 nan 0.000 0.442 75 N N 2.276 120.962 118.700 -0.024 0.000 2.965 75 N HA -0.150 4.590 4.740 -0.000 0.000 0.232 75 N C 0.014 175.497 175.510 -0.045 0.000 0.913 75 N CA 1.080 54.097 53.050 -0.054 0.000 0.981 75 N CB -0.460 37.947 38.487 -0.133 0.000 1.077 75 N HN 1.117 nan 8.380 nan 0.000 0.589 76 G N 1.465 110.247 108.800 -0.029 0.000 4.024 76 G HA2 0.105 4.064 3.960 -0.000 0.000 0.237 76 G HA3 0.105 4.064 3.960 -0.000 0.000 0.237 76 G C -0.596 174.290 174.900 -0.023 0.000 3.869 76 G CA -0.075 45.007 45.100 -0.030 0.000 0.560 76 G HN 0.480 nan 8.290 nan 0.000 0.230 77 K N 0.095 120.485 120.400 -0.016 0.000 3.097 77 K HA -0.146 4.174 4.320 -0.000 0.000 0.267 77 K C 0.115 176.704 176.600 -0.018 0.000 1.030 77 K CA 0.329 56.609 56.287 -0.012 0.000 1.087 77 K CB -0.534 31.957 32.500 -0.014 0.000 1.217 77 K HN 0.240 nan 8.250 nan 0.000 0.483 78 V N 5.342 125.253 119.914 -0.005 0.000 2.488 78 V HA 0.217 4.337 4.120 -0.000 0.000 0.277 78 V C 0.732 176.822 176.094 -0.008 0.000 1.046 78 V CA -0.384 61.913 62.300 -0.005 0.000 0.986 78 V CB 0.487 32.319 31.823 0.015 0.000 0.989 78 V HN 0.521 nan 8.190 nan 0.000 0.475 79 L N 3.823 125.033 121.223 -0.022 0.000 2.319 79 L HA 0.581 4.921 4.340 -0.000 0.000 0.267 79 L C -0.134 176.717 176.870 -0.032 0.000 1.011 79 L CA -0.699 54.129 54.840 -0.020 0.000 0.818 79 L CB 2.038 44.081 42.059 -0.028 0.000 1.316 79 L HN 0.632 nan 8.230 nan 0.000 0.432 80 Q N 2.343 122.126 119.800 -0.029 0.000 2.259 80 Q HA 0.690 5.029 4.340 -0.000 0.000 0.249 80 Q C -1.031 174.901 176.000 -0.114 0.000 0.914 80 Q CA -0.293 55.454 55.803 -0.094 0.000 0.904 80 Q CB 1.431 30.119 28.738 -0.083 0.000 1.213 80 Q HN 0.507 nan 8.270 nan 0.000 0.428 81 I N -1.356 119.062 120.570 -0.253 0.000 3.191 81 I HA 0.682 4.851 4.170 -0.000 0.000 0.313 81 I C -1.451 174.453 176.117 -0.355 0.000 1.193 81 I CA -1.275 59.947 61.300 -0.130 0.000 0.968 81 I CB 1.943 39.936 38.000 -0.011 0.000 1.262 81 I HN 0.511 nan 8.210 nan 0.000 0.456 82 F N 1.017 121.133 119.950 0.277 0.000 2.561 82 F HA 0.391 4.918 4.527 -0.000 0.000 0.313 82 F C 0.110 176.076 175.800 0.275 0.000 1.126 82 F CA -0.706 57.471 58.000 0.296 0.000 0.918 82 F CB 1.454 40.553 39.000 0.164 0.000 1.199 82 F HN 0.510 nan 8.300 nan 0.000 0.444 83 N N 3.773 122.707 118.700 0.391 0.000 2.386 83 N HA -0.071 4.669 4.740 -0.000 0.000 0.273 83 N C 1.154 176.683 175.510 0.032 0.000 1.331 83 N CA 0.601 53.624 53.050 -0.045 0.000 0.891 83 N CB 0.577 39.054 38.487 -0.017 0.000 1.139 83 N HN 0.725 nan 8.380 nan 0.000 0.487 84 K N 2.851 123.227 120.400 -0.040 0.000 2.052 84 K HA -0.245 4.075 4.320 -0.000 0.000 0.215 84 K C 1.731 178.336 176.600 0.007 0.000 1.053 84 K CA 1.762 58.055 56.287 0.011 0.000 0.934 84 K CB 0.086 32.573 32.500 -0.021 0.000 0.717 84 K HN 0.629 nan 8.250 nan 0.000 0.450 85 R N -0.604 119.884 120.500 -0.021 0.000 2.123 85 R HA -0.012 4.327 4.340 -0.000 0.000 0.209 85 R C 2.030 178.336 176.300 0.010 0.000 1.078 85 R CA 1.789 57.884 56.100 -0.009 0.000 1.028 85 R CB -1.195 29.092 30.300 -0.021 0.000 0.939 85 R HN 0.212 nan 8.270 nan 0.000 0.463 86 T N -1.677 112.883 114.554 0.010 0.000 3.129 86 T HA 0.042 4.392 4.350 -0.000 0.000 0.251 86 T C 0.640 175.398 174.700 0.097 0.000 1.117 86 T CA 0.607 62.733 62.100 0.045 0.000 1.034 86 T CB 0.004 68.896 68.868 0.040 0.000 0.968 86 T HN 0.280 nan 8.240 nan 0.000 0.526 87 Q N 0.201 120.076 119.800 0.125 0.000 2.305 87 Q HA -0.191 4.149 4.340 -0.000 0.000 0.203 87 Q C 0.004 176.172 176.000 0.280 0.000 0.663 87 Q CA 1.550 57.460 55.803 0.179 0.000 1.389 87 Q CB -1.767 27.028 28.738 0.096 0.000 1.566 87 Q HN 0.905 nan 8.270 nan 0.000 0.755 88 E N 1.106 121.471 120.200 0.274 0.000 2.360 88 E HA 0.162 4.512 4.350 -0.000 0.000 0.269 88 E C -0.678 176.036 176.600 0.191 0.000 1.022 88 E CA -0.255 56.268 56.400 0.204 0.000 0.887 88 E CB 0.540 30.315 29.700 0.125 0.000 0.990 88 E HN 0.121 nan 8.360 nan 0.000 0.426 89 K N 2.653 123.047 120.400 -0.009 0.000 2.527 89 K HA 0.097 4.417 4.320 -0.000 0.000 0.278 89 K C -0.798 175.506 176.600 -0.493 0.000 0.981 89 K CA 0.851 56.964 56.287 -0.290 0.000 1.009 89 K CB 0.317 32.685 32.500 -0.220 0.000 0.895 89 K HN 0.279 nan 8.250 nan 0.000 0.493 90 F N -0.291 119.508 119.950 -0.252 0.000 2.662 90 F HA 0.498 5.025 4.527 -0.000 0.000 0.312 90 F C -0.534 175.167 175.800 -0.163 0.000 1.113 90 F CA -1.051 56.877 58.000 -0.120 0.000 0.951 90 F CB 1.754 40.747 39.000 -0.012 0.000 1.344 90 F HN 0.476 nan 8.300 nan 0.000 0.462 91 A N 1.680 124.571 122.820 0.118 0.000 2.324 91 A HA 0.818 5.138 4.320 -0.000 0.000 0.330 91 A C -1.934 175.650 177.584 -0.001 0.000 1.165 91 A CA -0.574 51.478 52.037 0.025 0.000 0.813 91 A CB 1.394 20.411 19.000 0.028 0.000 1.197 91 A HN 0.683 nan 8.150 nan 0.000 0.484 92 L N 1.718 122.918 121.223 -0.039 0.000 2.342 92 L HA 0.499 4.839 4.340 -0.000 0.000 0.276 92 L C -0.229 176.608 176.870 -0.055 0.000 0.997 92 L CA -0.180 54.616 54.840 -0.074 0.000 0.838 92 L CB 1.215 43.205 42.059 -0.116 0.000 1.224 92 L HN 0.708 nan 8.230 nan 0.000 0.416 93 K N 4.778 125.151 120.400 -0.044 0.000 2.143 93 K HA 0.596 4.916 4.320 -0.000 0.000 0.272 93 K C -0.863 175.698 176.600 -0.065 0.000 1.001 93 K CA -0.658 55.607 56.287 -0.037 0.000 0.915 93 K CB 1.207 33.706 32.500 -0.002 0.000 1.047 93 K HN 0.776 nan 8.250 nan 0.000 0.458 94 M N 5.660 125.215 119.600 -0.077 0.000 2.106 94 M HA 0.356 4.835 4.480 -0.000 0.000 0.288 94 M C -2.180 174.067 176.300 -0.088 0.000 0.941 94 M CA -0.362 54.874 55.300 -0.107 0.000 0.934 94 M CB 0.922 33.420 32.600 -0.171 0.000 1.551 94 M HN 0.449 nan 8.290 nan 0.000 0.437 95 L N 3.110 124.292 121.223 -0.067 0.000 2.342 95 L HA 0.545 4.884 4.340 -0.000 0.000 0.271 95 L C -0.002 176.850 176.870 -0.030 0.000 1.008 95 L CA -0.859 53.954 54.840 -0.045 0.000 0.818 95 L CB 2.188 44.226 42.059 -0.034 0.000 1.296 95 L HN 0.674 nan 8.230 nan 0.000 0.427 96 Q N 1.623 121.413 119.800 -0.017 0.000 2.313 96 Q HA 0.022 4.362 4.340 -0.000 0.000 0.266 96 Q C -0.771 175.227 176.000 -0.004 0.000 0.989 96 Q CA -0.243 55.560 55.803 -0.000 0.000 0.890 96 Q CB 0.997 29.738 28.738 0.005 0.000 1.200 96 Q HN 0.375 nan 8.270 nan 0.000 0.396 97 D N 2.230 122.631 120.400 0.001 0.000 2.450 97 D HA 0.085 4.725 4.640 -0.000 0.000 0.247 97 D C -0.676 175.622 176.300 -0.003 0.000 1.162 97 D CA 0.219 54.216 54.000 -0.004 0.000 0.879 97 D CB 0.160 40.959 40.800 -0.001 0.000 1.163 97 D HN 0.577 nan 8.370 nan 0.000 0.472 98 C N 1.943 121.239 119.300 -0.007 0.000 3.259 98 C HA 0.370 4.830 4.460 -0.000 0.000 0.344 98 C C -1.893 173.093 174.990 -0.006 0.000 1.401 98 C CA -1.225 57.790 59.018 -0.005 0.000 1.219 98 C CB 0.841 28.579 27.740 -0.003 0.000 1.521 98 C HN 0.296 nan 8.230 nan 0.000 0.455 99 P HA -0.145 nan 4.420 nan 0.000 0.216 99 P C 1.702 179.001 177.300 -0.002 0.000 1.153 99 P CA 1.719 64.818 63.100 -0.003 0.000 0.858 99 P CB 0.047 31.747 31.700 -0.000 0.000 0.789 100 K N -0.163 120.236 120.400 -0.002 0.000 2.000 100 K HA -0.195 4.125 4.320 -0.000 0.000 0.218 100 K C 2.029 178.623 176.600 -0.010 0.000 1.053 100 K CA 2.054 58.338 56.287 -0.005 0.000 0.946 100 K CB -1.232 31.263 32.500 -0.009 0.000 0.723 100 K HN 0.022 nan 8.250 nan 0.000 0.446 101 A N 2.051 124.862 122.820 -0.015 0.000 1.859 101 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 101 A C 2.123 179.701 177.584 -0.010 0.000 1.209 101 A CA 2.204 54.231 52.037 -0.016 0.000 0.639 101 A CB -0.622 18.367 19.000 -0.018 0.000 0.835 101 A HN 0.307 nan 8.150 nan 0.000 0.450 102 R N -0.929 119.564 120.500 -0.012 0.000 2.153 102 R HA -0.211 4.128 4.340 -0.000 0.000 0.252 102 R C 2.229 178.528 176.300 -0.002 0.000 1.158 102 R CA 1.943 58.035 56.100 -0.014 0.000 0.975 102 R CB -0.783 29.508 30.300 -0.015 0.000 0.871 102 R HN 0.525 nan 8.270 nan 0.000 0.450 103 R N 1.114 121.618 120.500 0.006 0.000 2.075 103 R HA -0.117 4.223 4.340 -0.000 0.000 0.230 103 R C 2.129 178.446 176.300 0.029 0.000 1.140 103 R CA 2.023 58.134 56.100 0.018 0.000 0.928 103 R CB -0.817 29.495 30.300 0.020 0.000 0.834 103 R HN 0.376 nan 8.270 nan 0.000 0.429 104 E N -0.559 119.660 120.200 0.031 0.000 2.082 104 E HA -0.263 4.087 4.350 -0.000 0.000 0.215 104 E C 1.773 178.403 176.600 0.049 0.000 1.048 104 E CA 2.721 59.156 56.400 0.057 0.000 0.869 104 E CB -0.190 29.539 29.700 0.047 0.000 0.773 104 E HN 0.173 nan 8.360 nan 0.000 0.466 105 V N 1.071 121.001 119.914 0.026 0.000 2.324 105 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 105 V C 2.499 178.616 176.094 0.037 0.000 1.060 105 V CA 2.386 64.691 62.300 0.009 0.000 1.042 105 V CB -0.944 30.859 31.823 -0.034 0.000 0.650 105 V HN 0.413 nan 8.190 nan 0.000 0.450 106 E N 0.931 121.152 120.200 0.035 0.000 2.028 106 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 106 E C 2.007 178.667 176.600 0.101 0.000 0.988 106 E CA 1.652 58.094 56.400 0.070 0.000 0.799 106 E CB -0.570 29.154 29.700 0.041 0.000 0.755 106 E HN 0.537 nan 8.360 nan 0.000 0.447 107 L N -0.297 120.952 121.223 0.045 0.000 2.017 107 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 107 L C 2.742 179.517 176.870 -0.157 0.000 1.073 107 L CA 1.828 56.670 54.840 0.004 0.000 0.745 107 L CB -0.708 41.380 42.059 0.049 0.000 0.894 107 L HN 0.361 nan 8.230 nan 0.000 0.432 108 H N -0.984 117.805 119.070 -0.468 0.000 2.387 108 H HA -0.289 4.267 4.556 -0.000 0.000 0.299 108 H C 2.162 177.278 175.328 -0.352 0.000 1.099 108 H CA 1.783 57.286 56.048 -0.908 0.000 1.315 108 H CB -0.015 29.332 29.762 -0.691 0.000 1.380 108 H HN 0.456 nan 8.280 nan 0.000 0.513 109 W N 1.702 122.938 121.300 -0.106 0.000 2.381 109 W HA -0.148 4.512 4.660 -0.000 0.000 0.301 109 W C 1.677 178.190 176.519 -0.010 0.000 1.205 109 W CA 0.898 58.206 57.345 -0.063 0.000 1.285 109 W CB -0.066 29.355 29.460 -0.066 0.000 1.133 109 W HN 0.209 nan 8.180 nan 0.000 0.521 110 R N 0.157 120.659 120.500 0.003 0.000 2.148 110 R HA -0.100 4.240 4.340 -0.000 0.000 0.227 110 R C 2.159 178.447 176.300 -0.020 0.000 1.103 110 R CA 1.414 57.491 56.100 -0.039 0.000 0.983 110 R CB -0.610 29.717 30.300 0.046 0.000 0.874 110 R HN 0.140 nan 8.270 nan 0.000 0.451 111 A N -0.087 122.733 122.820 -0.000 0.000 2.169 111 A HA 0.078 4.397 4.320 -0.000 0.000 0.210 111 A C 1.991 179.632 177.584 0.096 0.000 1.168 111 A CA 0.195 52.337 52.037 0.175 0.000 0.813 111 A CB 0.135 19.261 19.000 0.210 0.000 0.861 111 A HN 0.087 nan 8.150 nan 0.000 0.481 112 S N -0.314 115.337 115.700 -0.083 0.000 2.420 112 S HA -0.213 4.257 4.470 -0.000 0.000 0.237 112 S C 1.994 176.499 174.600 -0.158 0.000 1.023 112 S CA 1.514 59.652 58.200 -0.102 0.000 0.991 112 S CB -0.228 62.810 63.200 -0.271 0.000 0.792 112 S HN 0.713 nan 8.310 nan 0.000 0.488 113 Q N -0.235 119.435 119.800 -0.218 0.000 2.311 113 Q HA -0.020 4.320 4.340 -0.000 0.000 0.203 113 Q C 0.956 176.791 176.000 -0.275 0.000 0.954 113 Q CA 0.258 55.920 55.803 -0.236 0.000 0.885 113 Q CB -0.035 28.572 28.738 -0.219 0.000 0.963 113 Q HN 0.577 nan 8.270 nan 0.000 0.471 114 C N 2.250 121.339 119.300 -0.351 0.000 2.596 114 C HA 0.074 4.534 4.460 -0.000 0.000 0.414 114 C C -1.530 173.339 174.990 -0.200 0.000 1.396 114 C CA -1.361 57.405 59.018 -0.421 0.000 1.698 114 C CB 0.362 27.899 27.740 -0.339 0.000 2.572 114 C HN 0.313 nan 8.230 nan 0.000 0.604 115 P HA 0.085 nan 4.420 nan 0.000 0.253 115 P C 0.331 177.434 177.300 -0.327 0.000 1.281 115 P CA 1.070 64.022 63.100 -0.246 0.000 0.792 115 P CB -0.210 31.315 31.700 -0.293 0.000 1.193 116 H N -1.063 117.982 119.070 -0.042 0.000 2.662 116 H HA 0.379 4.934 4.556 -0.000 0.000 0.268 116 H C 0.235 175.574 175.328 0.018 0.000 1.152 116 H CA -0.221 55.817 56.048 -0.017 0.000 1.072 116 H CB 0.751 30.500 29.762 -0.021 0.000 1.660 116 H HN 0.178 nan 8.280 nan 0.000 0.584 117 I N 0.695 121.345 120.570 0.133 0.000 2.545 117 I HA 0.123 4.293 4.170 -0.000 0.000 0.292 117 I C 0.288 176.519 176.117 0.190 0.000 1.040 117 I CA -1.057 60.356 61.300 0.189 0.000 1.068 117 I CB 3.199 41.361 38.000 0.271 0.000 1.251 117 I HN -0.231 nan 8.210 nan 0.000 0.424 118 V N 6.777 126.840 119.914 0.248 0.000 2.644 118 V HA 0.034 4.153 4.120 -0.000 0.000 0.305 118 V C 0.760 177.011 176.094 0.262 0.000 1.053 118 V CA 0.410 62.855 62.300 0.242 0.000 1.186 118 V CB 0.471 32.458 31.823 0.275 0.000 0.895 118 V HN 0.745 nan 8.190 nan 0.000 0.490 119 R N 4.903 125.493 120.500 0.150 0.000 2.707 119 R HA 0.448 4.788 4.340 -0.000 0.000 0.270 119 R C -0.374 175.983 176.300 0.094 0.000 1.083 119 R CA -0.421 55.741 56.100 0.104 0.000 1.182 119 R CB 0.579 30.926 30.300 0.079 0.000 1.084 119 R HN 0.776 nan 8.270 nan 0.000 0.528 120 I N 3.595 124.209 120.570 0.072 0.000 2.437 120 I HA 0.064 4.233 4.170 -0.000 0.000 0.279 120 I C 1.124 177.345 176.117 0.173 0.000 1.028 120 I CA -0.426 60.913 61.300 0.065 0.000 1.142 120 I CB 1.847 39.861 38.000 0.023 0.000 1.266 120 I HN 0.544 nan 8.210 nan 0.000 0.461 121 V N 4.436 124.431 119.914 0.134 0.000 2.255 121 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 121 V C 0.500 176.621 176.094 0.045 0.000 1.051 121 V CA 1.727 64.096 62.300 0.114 0.000 1.018 121 V CB -0.518 31.319 31.823 0.022 0.000 0.641 121 V HN 0.724 nan 8.190 nan 0.000 0.445 122 D N -2.436 117.933 120.400 -0.051 0.000 2.623 122 D HA 0.486 5.126 4.640 -0.000 0.000 0.241 122 D C -1.463 174.702 176.300 -0.225 0.000 1.241 122 D CA -0.235 53.656 54.000 -0.181 0.000 0.788 122 D CB 3.016 43.681 40.800 -0.225 0.000 1.413 122 D HN -0.061 nan 8.370 nan 0.000 0.429 123 V N 1.781 121.489 119.914 -0.343 0.000 2.483 123 V HA 0.366 4.486 4.120 -0.000 0.000 0.297 123 V C -1.028 174.861 176.094 -0.342 0.000 1.027 123 V CA -0.672 61.468 62.300 -0.267 0.000 0.855 123 V CB 1.062 32.730 31.823 -0.259 0.000 0.995 123 V HN 0.413 nan 8.190 nan 0.000 0.424 124 Y N 2.051 122.271 120.300 -0.134 0.000 2.361 124 Y HA 0.459 5.009 4.550 -0.000 0.000 0.332 124 Y C 0.572 176.422 175.900 -0.083 0.000 1.101 124 Y CA -0.466 57.575 58.100 -0.098 0.000 1.137 124 Y CB 1.559 39.967 38.460 -0.086 0.000 1.207 124 Y HN 0.641 nan 8.280 nan 0.000 0.463 125 E N 3.683 123.934 120.200 0.085 0.000 2.073 125 E HA 0.310 4.660 4.350 -0.000 0.000 0.269 125 E C -1.398 175.249 176.600 0.079 0.000 0.917 125 E CA -0.312 56.118 56.400 0.049 0.000 0.757 125 E CB 0.216 29.918 29.700 0.002 0.000 1.111 125 E HN 0.801 nan 8.360 nan 0.000 0.410 126 N N 3.445 122.189 118.700 0.074 0.000 2.381 126 N HA 0.378 5.118 4.740 -0.000 0.000 0.294 126 N C -0.895 174.657 175.510 0.071 0.000 1.216 126 N CA -0.845 52.247 53.050 0.070 0.000 0.803 126 N CB 1.670 40.194 38.487 0.062 0.000 1.372 126 N HN 0.304 nan 8.380 nan 0.000 0.500 127 L N 2.261 123.521 121.223 0.062 0.000 2.315 127 L HA 0.234 4.574 4.340 -0.000 0.000 0.283 127 L C -1.078 175.854 176.870 0.103 0.000 1.089 127 L CA -0.048 54.828 54.840 0.060 0.000 0.833 127 L CB -0.116 41.956 42.059 0.022 0.000 1.170 127 L HN 0.514 nan 8.230 nan 0.000 0.442 128 Y N 3.438 123.731 120.300 -0.011 0.000 2.350 128 Y HA 0.492 5.041 4.550 -0.000 0.000 0.338 128 Y C 0.505 176.399 175.900 -0.010 0.000 0.961 128 Y CA -0.833 57.258 58.100 -0.013 0.000 1.100 128 Y CB 1.686 40.136 38.460 -0.017 0.000 1.179 128 Y HN 0.682 nan 8.280 nan 0.000 0.454 129 A N 4.159 126.553 122.820 -0.709 0.000 2.312 129 A HA -0.078 4.242 4.320 -0.000 0.000 0.286 129 A C 1.089 178.587 177.584 -0.144 0.000 1.425 129 A CA 1.132 52.944 52.037 -0.375 0.000 0.748 129 A CB -2.072 16.759 19.000 -0.283 0.000 1.126 129 A HN 2.278 nan 8.150 nan 0.000 0.368 130 G N -0.207 108.527 108.800 -0.110 0.000 2.130 130 G HA2 0.015 3.974 3.960 -0.000 0.000 0.234 130 G HA3 0.015 3.974 3.960 -0.000 0.000 0.234 130 G C 0.078 174.968 174.900 -0.017 0.000 0.562 130 G CA 1.372 46.445 45.100 -0.045 0.000 1.039 130 G HN 2.000 nan 8.290 nan 0.000 0.378 131 R N 0.955 121.463 120.500 0.014 0.000 2.736 131 R HA 0.212 4.552 4.340 -0.000 0.000 0.250 131 R C -0.431 175.902 176.300 0.054 0.000 1.098 131 R CA -0.962 55.158 56.100 0.033 0.000 0.978 131 R CB 0.959 31.287 30.300 0.046 0.000 1.263 131 R HN 0.292 nan 8.270 nan 0.000 0.460 132 K N 2.659 123.082 120.400 0.038 0.000 2.447 132 K HA 0.171 4.491 4.320 -0.000 0.000 0.281 132 K C -0.768 175.857 176.600 0.041 0.000 1.031 132 K CA 0.195 56.503 56.287 0.035 0.000 1.019 132 K CB 0.533 33.043 32.500 0.018 0.000 0.918 132 K HN 0.399 nan 8.250 nan 0.000 0.476 133 C N 3.722 123.048 119.300 0.044 0.000 2.493 133 C HA 0.491 4.951 4.460 -0.000 0.000 0.326 133 C C -0.325 174.670 174.990 0.009 0.000 1.200 133 C CA -0.914 58.119 59.018 0.026 0.000 1.739 133 C CB 0.533 28.292 27.740 0.032 0.000 2.300 133 C HN 0.695 nan 8.230 nan 0.000 0.500 134 L N 3.585 124.801 121.223 -0.011 0.000 2.301 134 L HA 0.436 4.776 4.340 -0.000 0.000 0.278 134 L C -0.700 176.153 176.870 -0.029 0.000 1.022 134 L CA -0.101 54.728 54.840 -0.019 0.000 0.854 134 L CB 0.407 42.447 42.059 -0.031 0.000 1.226 134 L HN 0.503 nan 8.230 nan 0.000 0.429 135 L N 5.103 126.320 121.223 -0.010 0.000 2.261 135 L HA 0.450 4.790 4.340 -0.000 0.000 0.289 135 L C -0.017 176.836 176.870 -0.028 0.000 1.059 135 L CA -0.357 54.464 54.840 -0.032 0.000 0.816 135 L CB 0.983 43.017 42.059 -0.040 0.000 1.191 135 L HN 0.501 nan 8.230 nan 0.000 0.431 136 I N 4.005 124.538 120.570 -0.062 0.000 2.352 136 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 136 I C -0.050 176.010 176.117 -0.094 0.000 1.036 136 I CA -0.422 60.828 61.300 -0.083 0.000 1.336 136 I CB 1.613 39.556 38.000 -0.095 0.000 1.407 136 I HN 0.253 nan 8.210 nan 0.000 0.497 137 V N 7.911 127.759 119.914 -0.111 0.000 2.328 137 V HA 0.370 4.490 4.120 -0.000 0.000 0.278 137 V C 0.320 176.392 176.094 -0.038 0.000 1.021 137 V CA -0.363 61.853 62.300 -0.141 0.000 0.838 137 V CB 1.104 32.730 31.823 -0.327 0.000 0.999 137 V HN 0.676 nan 8.190 nan 0.000 0.447 138 M N 3.520 123.146 119.600 0.044 0.000 2.471 138 M HA 0.468 4.948 4.480 -0.000 0.000 0.309 138 M C 0.510 176.982 176.300 0.286 0.000 1.186 138 M CA -0.563 54.806 55.300 0.114 0.000 1.008 138 M CB 1.304 33.952 32.600 0.081 0.000 1.551 138 M HN 0.762 nan 8.290 nan 0.000 0.477 139 E N 0.257 120.601 120.200 0.240 0.000 2.422 139 E HA 0.097 4.447 4.350 -0.000 0.000 0.260 139 E C -1.177 175.442 176.600 0.032 0.000 1.108 139 E CA -0.618 55.873 56.400 0.152 0.000 0.943 139 E CB 0.978 30.733 29.700 0.092 0.000 0.961 139 E HN 0.616 nan 8.360 nan 0.000 0.443 140 C N 3.703 122.928 119.300 -0.126 0.000 2.369 140 C HA 0.405 4.865 4.460 -0.000 0.000 0.358 140 C C -0.196 174.765 174.990 -0.050 0.000 1.274 140 C CA -0.555 58.399 59.018 -0.107 0.000 1.935 140 C CB -0.905 26.705 27.740 -0.217 0.000 2.431 140 C HN 0.645 nan 8.230 nan 0.000 0.545 141 L N 6.977 128.195 121.223 -0.007 0.000 2.384 141 L HA 0.348 4.688 4.340 -0.000 0.000 0.261 141 L C 0.138 177.028 176.870 0.033 0.000 1.024 141 L CA -0.080 54.775 54.840 0.026 0.000 0.899 141 L CB 0.938 43.026 42.059 0.048 0.000 1.243 141 L HN 0.758 nan 8.230 nan 0.000 0.449 142 D N 0.729 121.147 120.400 0.031 0.000 2.368 142 D HA 0.021 4.661 4.640 -0.000 0.000 0.218 142 D C 1.387 177.722 176.300 0.058 0.000 1.112 142 D CA -0.039 53.984 54.000 0.038 0.000 0.834 142 D CB 0.727 41.542 40.800 0.025 0.000 0.953 142 D HN 0.484 nan 8.370 nan 0.000 0.505 143 G N 0.038 108.890 108.800 0.087 0.000 2.712 143 G HA2 0.357 4.317 3.960 -0.000 0.000 0.212 143 G HA3 0.357 4.317 3.960 -0.000 0.000 0.212 143 G C 1.011 175.992 174.900 0.136 0.000 1.142 143 G CA 0.218 45.387 45.100 0.116 0.000 0.789 143 G HN 0.692 nan 8.290 nan 0.000 0.535 144 G N -0.131 108.742 108.800 0.122 0.000 2.782 144 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.228 144 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.228 144 G C -0.127 174.866 174.900 0.155 0.000 1.372 144 G CA -0.324 44.846 45.100 0.117 0.000 0.862 144 G HN 0.432 nan 8.290 nan 0.000 0.547 145 E N -0.786 119.493 120.200 0.132 0.000 2.447 145 E HA 0.159 4.509 4.350 -0.000 0.000 0.259 145 E C 1.672 178.416 176.600 0.239 0.000 1.196 145 E CA 0.215 56.692 56.400 0.129 0.000 0.995 145 E CB 0.666 30.426 29.700 0.100 0.000 0.974 145 E HN 0.652 nan 8.360 nan 0.000 0.465 146 L N 1.038 122.392 121.223 0.218 0.000 2.072 146 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 146 L C 2.002 179.121 176.870 0.415 0.000 1.079 146 L CA 1.420 56.483 54.840 0.371 0.000 0.752 146 L CB -0.269 41.920 42.059 0.218 0.000 0.906 146 L HN 0.619 nan 8.230 nan 0.000 0.436 147 F N -0.048 119.958 119.950 0.092 0.000 2.065 147 F HA -0.305 4.222 4.527 -0.000 0.000 0.298 147 F C 2.442 178.275 175.800 0.056 0.000 1.112 147 F CA 1.283 59.315 58.000 0.053 0.000 1.212 147 F CB -0.339 38.687 39.000 0.043 0.000 0.975 147 F HN 0.114 nan 8.300 nan 0.000 0.476 148 S N -0.839 115.028 115.700 0.277 0.000 2.474 148 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 148 S C 1.467 176.140 174.600 0.120 0.000 0.997 148 S CA 0.669 58.968 58.200 0.164 0.000 0.949 148 S CB -0.245 63.040 63.200 0.141 0.000 0.766 148 S HN 0.277 nan 8.310 nan 0.000 0.517 149 R N 0.254 120.841 120.500 0.146 0.000 2.586 149 R HA 0.304 4.644 4.340 -0.000 0.000 0.336 149 R C 0.285 176.635 176.300 0.082 0.000 1.060 149 R CA 0.020 56.168 56.100 0.080 0.000 1.079 149 R CB 0.141 30.460 30.300 0.031 0.000 1.317 149 R HN 0.273 nan 8.270 nan 0.000 0.568 150 I N -0.422 120.201 120.570 0.089 0.000 3.366 150 I HA -0.069 4.100 4.170 -0.000 0.000 0.267 150 I C 1.863 177.988 176.117 0.013 0.000 1.149 150 I CA 0.698 62.033 61.300 0.058 0.000 1.436 150 I CB -0.870 37.082 38.000 -0.080 0.000 1.379 150 I HN 0.108 nan 8.210 nan 0.000 0.460 151 Q N 0.612 120.404 119.800 -0.013 0.000 2.515 151 Q HA -0.042 4.297 4.340 -0.000 0.000 0.212 151 Q C 0.462 176.469 176.000 0.012 0.000 0.970 151 Q CA 1.238 57.033 55.803 -0.014 0.000 0.941 151 Q CB -0.390 28.332 28.738 -0.026 0.000 0.998 151 Q HN 0.324 nan 8.270 nan 0.000 0.518 152 D N 0.096 120.510 120.400 0.024 0.000 2.643 152 D HA 0.228 4.868 4.640 -0.000 0.000 0.244 152 D C -0.423 175.888 176.300 0.018 0.000 1.257 152 D CA -0.022 53.991 54.000 0.022 0.000 0.831 152 D CB 0.435 41.250 40.800 0.024 0.000 1.043 152 D HN 0.042 nan 8.370 nan 0.000 0.488 159 T N 1.074 115.482 114.554 -0.244 0.000 2.903 159 T HA 0.310 4.660 4.350 -0.000 0.000 0.299 159 T C 0.543 175.197 174.700 -0.076 0.000 1.093 159 T CA -0.606 61.431 62.100 -0.104 0.000 1.002 159 T CB 1.988 70.776 68.868 -0.134 0.000 1.127 159 T HN 0.795 nan 8.240 nan 0.000 0.488 160 E N 0.118 120.347 120.200 0.048 0.000 2.279 160 E HA -0.325 4.025 4.350 -0.000 0.000 0.205 160 E C 1.870 178.532 176.600 0.104 0.000 1.028 160 E CA 1.361 57.870 56.400 0.183 0.000 0.830 160 E CB 0.048 29.864 29.700 0.194 0.000 0.736 160 E HN 0.566 nan 8.360 nan 0.000 0.478 161 R N 0.794 121.257 120.500 -0.062 0.000 2.092 161 R HA -0.158 4.182 4.340 -0.000 0.000 0.226 161 R C 2.023 178.176 176.300 -0.244 0.000 1.140 161 R CA 2.246 58.245 56.100 -0.168 0.000 0.910 161 R CB -0.338 29.864 30.300 -0.163 0.000 0.822 161 R HN 0.175 nan 8.270 nan 0.000 0.433 162 E N -0.315 119.675 120.200 -0.351 0.000 2.108 162 E HA -0.291 4.059 4.350 -0.000 0.000 0.203 162 E C 1.903 178.367 176.600 -0.226 0.000 1.022 162 E CA 1.602 57.715 56.400 -0.479 0.000 0.823 162 E CB -0.343 28.667 29.700 -1.149 0.000 0.744 162 E HN 0.524 nan 8.360 nan 0.000 0.456 163 A N 0.821 123.637 122.820 -0.006 0.000 1.972 163 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 163 A C 2.223 179.879 177.584 0.120 0.000 1.169 163 A CA 1.728 53.984 52.037 0.365 0.000 0.635 163 A CB -0.394 18.955 19.000 0.581 0.000 0.810 163 A HN 0.236 nan 8.150 nan 0.000 0.446 164 S N -1.384 114.099 115.700 -0.361 0.000 2.470 164 S HA -0.026 4.443 4.470 -0.000 0.000 0.225 164 S C 1.693 175.973 174.600 -0.534 0.000 1.006 164 S CA 1.155 58.694 58.200 -1.102 0.000 0.934 164 S CB -0.151 62.065 63.200 -1.641 0.000 0.778 164 S HN 0.645 nan 8.310 nan 0.000 0.517 165 E N -0.375 119.642 120.200 -0.305 0.000 2.460 165 E HA 0.249 4.599 4.350 -0.000 0.000 0.200 165 E C 1.511 178.052 176.600 -0.098 0.000 1.011 165 E CA 0.046 56.327 56.400 -0.198 0.000 0.912 165 E CB 0.198 29.792 29.700 -0.177 0.000 0.953 165 E HN 0.549 nan 8.360 nan 0.000 0.494 166 I N 0.442 120.992 120.570 -0.034 0.000 2.339 166 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 166 I C 2.035 178.164 176.117 0.019 0.000 1.096 166 I CA 0.404 61.734 61.300 0.050 0.000 1.408 166 I CB 0.006 38.125 38.000 0.199 0.000 1.092 166 I HN 0.166 nan 8.210 nan 0.000 0.423 167 M N 0.533 120.167 119.600 0.058 0.000 2.346 167 M HA -0.203 4.277 4.480 -0.000 0.000 0.263 167 M C 2.073 178.422 176.300 0.082 0.000 1.064 167 M CA 1.493 56.866 55.300 0.122 0.000 1.083 167 M CB -1.100 31.670 32.600 0.283 0.000 1.399 167 M HN 0.114 nan 8.290 nan 0.000 0.435 168 K N -0.367 120.005 120.400 -0.047 0.000 2.031 168 K HA -0.003 4.316 4.320 -0.000 0.000 0.205 168 K C 2.062 178.581 176.600 -0.135 0.000 1.049 168 K CA 1.118 57.358 56.287 -0.078 0.000 0.939 168 K CB -0.005 32.413 32.500 -0.137 0.000 0.717 168 K HN 0.241 nan 8.250 nan 0.000 0.438 169 S N 1.541 117.102 115.700 -0.232 0.000 2.353 169 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 169 S C 2.102 176.457 174.600 -0.409 0.000 1.035 169 S CA 1.455 59.326 58.200 -0.548 0.000 1.025 169 S CB -0.317 62.611 63.200 -0.453 0.000 0.902 169 S HN 0.234 nan 8.310 nan 0.000 0.440 170 I N 1.619 122.073 120.570 -0.194 0.000 2.090 170 I HA -0.130 4.040 4.170 -0.000 0.000 0.236 170 I C 2.830 178.898 176.117 -0.082 0.000 1.064 170 I CA 1.333 62.557 61.300 -0.127 0.000 1.324 170 I CB -1.246 36.703 38.000 -0.085 0.000 1.044 170 I HN 0.373 nan 8.210 nan 0.000 0.399 171 G N 0.266 109.070 108.800 0.007 0.000 2.517 171 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.222 171 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.222 171 G C 1.532 176.469 174.900 0.062 0.000 1.109 171 G CA 0.828 45.982 45.100 0.091 0.000 0.746 171 G HN 0.464 nan 8.290 nan 0.000 0.576 172 E N 0.373 120.576 120.200 0.006 0.000 2.051 172 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 172 E C 3.025 179.677 176.600 0.086 0.000 0.991 172 E CA 0.776 57.200 56.400 0.039 0.000 0.799 172 E CB -0.225 29.486 29.700 0.018 0.000 0.748 172 E HN 0.409 nan 8.360 nan 0.000 0.449 173 A N 1.642 124.497 122.820 0.057 0.000 1.892 173 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 173 A C 2.115 179.756 177.584 0.095 0.000 1.188 173 A CA 1.354 53.459 52.037 0.113 0.000 0.631 173 A CB -0.531 18.507 19.000 0.062 0.000 0.822 173 A HN 0.150 nan 8.150 nan 0.000 0.447 174 I N -0.039 120.514 120.570 -0.028 0.000 2.315 174 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 174 I C 2.601 178.590 176.117 -0.213 0.000 1.117 174 I CA 1.838 63.042 61.300 -0.161 0.000 1.404 174 I CB -1.508 36.316 38.000 -0.294 0.000 1.071 174 I HN 0.632 nan 8.210 nan 0.000 0.419 175 Q N 0.224 119.986 119.800 -0.063 0.000 2.096 175 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 175 Q C 2.426 178.496 176.000 0.117 0.000 0.982 175 Q CA 1.830 57.646 55.803 0.023 0.000 0.850 175 Q CB -0.325 28.471 28.738 0.098 0.000 0.901 175 Q HN 0.480 nan 8.270 nan 0.000 0.422 176 Y N 0.644 120.976 120.300 0.053 0.000 2.263 176 Y HA -0.147 4.403 4.550 0.000 0.000 0.292 176 Y C 1.763 177.737 175.900 0.123 0.000 1.130 176 Y CA 1.260 59.412 58.100 0.086 0.000 1.179 176 Y CB -0.071 38.437 38.460 0.080 0.000 0.998 176 Y HN 0.106 nan 8.280 nan 0.000 0.532 177 L N -0.885 120.400 121.223 0.104 0.000 1.970 177 L HA -0.320 4.020 4.340 -0.000 0.000 0.212 177 L C 2.465 179.408 176.870 0.122 0.000 1.071 177 L CA 2.119 57.030 54.840 0.119 0.000 0.751 177 L CB -1.261 40.958 42.059 0.268 0.000 0.889 177 L HN 0.368 nan 8.230 nan 0.000 0.432 178 H N -0.191 118.875 119.070 -0.006 0.000 2.390 178 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 178 H C 2.560 177.865 175.328 -0.038 0.000 1.106 178 H CA 1.495 57.542 56.048 -0.002 0.000 1.297 178 H CB 0.136 29.916 29.762 0.031 0.000 1.375 178 H HN 0.478 nan 8.280 nan 0.000 0.509 179 S N 1.382 117.111 115.700 0.049 0.000 2.371 179 S HA -0.111 4.358 4.470 -0.000 0.000 0.224 179 S C 1.992 176.535 174.600 -0.096 0.000 1.029 179 S CA 1.053 59.241 58.200 -0.021 0.000 0.978 179 S CB -0.690 62.500 63.200 -0.016 0.000 0.833 179 S HN 0.574 nan 8.310 nan 0.000 0.466 180 I N -0.773 119.662 120.570 -0.224 0.000 3.749 180 I HA 0.396 4.566 4.170 -0.000 0.000 0.314 180 I C 0.010 176.076 176.117 -0.084 0.000 1.278 180 I CA -0.041 61.151 61.300 -0.181 0.000 1.158 180 I CB -1.239 36.582 38.000 -0.298 0.000 1.018 180 I HN 0.211 nan 8.210 nan 0.000 0.435 181 N N 0.428 119.096 118.700 -0.052 0.000 2.967 181 N HA -0.123 4.617 4.740 -0.000 0.000 0.241 181 N C -0.476 175.020 175.510 -0.022 0.000 0.983 181 N CA 0.647 53.677 53.050 -0.034 0.000 0.918 181 N CB -1.149 37.321 38.487 -0.029 0.000 1.109 181 N HN 0.491 nan 8.380 nan 0.000 0.567 182 I N 0.536 121.113 120.570 0.011 0.000 2.377 182 I HA 0.595 4.765 4.170 -0.000 0.000 0.293 182 I C 0.489 176.656 176.117 0.083 0.000 0.987 182 I CA -0.867 60.466 61.300 0.055 0.000 1.185 182 I CB 1.626 39.693 38.000 0.112 0.000 1.341 182 I HN 0.027 nan 8.210 nan 0.000 0.455 183 A N 4.501 127.345 122.820 0.040 0.000 2.289 183 A HA 0.219 4.539 4.320 -0.000 0.000 0.298 183 A C 0.897 178.566 177.584 0.141 0.000 1.208 183 A CA -0.334 51.746 52.037 0.071 0.000 0.845 183 A CB 0.109 19.109 19.000 -0.001 0.000 1.125 183 A HN 0.898 nan 8.150 nan 0.000 0.517 184 H N 2.557 121.679 119.070 0.087 0.000 2.423 184 H HA -0.086 4.470 4.556 -0.000 0.000 0.297 184 H C 1.041 176.382 175.328 0.021 0.000 1.075 184 H CA 2.031 58.078 56.048 -0.002 0.000 1.342 184 H CB 0.113 29.819 29.762 -0.093 0.000 1.395 184 H HN 0.967 nan 8.280 nan 0.000 0.530 185 R N -0.637 119.991 120.500 0.214 0.000 3.928 185 R HA -0.237 4.103 4.340 -0.000 0.000 0.417 185 R C -0.259 176.100 176.300 0.099 0.000 0.647 185 R CA 1.753 57.926 56.100 0.123 0.000 1.610 185 R CB -1.651 28.702 30.300 0.088 0.000 2.164 185 R HN 0.444 nan 8.270 nan 0.000 0.406 186 D N 0.841 121.397 120.400 0.261 0.000 2.375 186 D HA 0.405 5.045 4.640 -0.000 0.000 0.259 186 D C -1.144 175.312 176.300 0.259 0.000 1.235 186 D CA -0.374 53.737 54.000 0.184 0.000 0.924 186 D CB 1.313 42.276 40.800 0.271 0.000 1.143 186 D HN -0.007 nan 8.370 nan 0.000 0.529 187 V N 4.390 124.330 119.914 0.044 0.000 2.459 187 V HA 0.655 4.775 4.120 -0.000 0.000 0.295 187 V C 0.004 176.049 176.094 -0.081 0.000 1.029 187 V CA -0.514 61.693 62.300 -0.156 0.000 0.874 187 V CB 1.499 33.165 31.823 -0.261 0.000 0.985 187 V HN 0.631 nan 8.190 nan 0.000 0.438 188 K N 3.602 123.936 120.400 -0.110 0.000 2.578 188 K HA 0.586 4.906 4.320 -0.000 0.000 0.287 188 K C -2.852 173.645 176.600 -0.172 0.000 1.010 188 K CA -1.506 54.720 56.287 -0.102 0.000 0.889 188 K CB 1.456 33.921 32.500 -0.058 0.000 1.514 188 K HN 0.132 nan 8.250 nan 0.000 0.424 189 P HA -0.136 nan 4.420 nan 0.000 0.217 189 P C 0.348 177.442 177.300 -0.343 0.000 1.150 189 P CA 1.244 64.085 63.100 -0.432 0.000 0.832 189 P CB 0.112 31.167 31.700 -1.075 0.000 0.787 190 E N -0.402 119.634 120.200 -0.273 0.000 2.301 190 E HA -0.202 4.148 4.350 -0.000 0.000 0.202 190 E C 0.870 177.413 176.600 -0.095 0.000 1.017 190 E CA 1.327 57.636 56.400 -0.152 0.000 0.831 190 E CB -1.258 28.395 29.700 -0.078 0.000 0.742 190 E HN 0.454 nan 8.360 nan 0.000 0.491 191 N N -0.862 117.774 118.700 -0.107 0.000 2.214 191 N HA 0.177 4.917 4.740 -0.000 0.000 0.214 191 N C -0.725 174.728 175.510 -0.096 0.000 1.132 191 N CA -0.056 52.949 53.050 -0.074 0.000 0.856 191 N CB 0.607 39.056 38.487 -0.063 0.000 1.020 191 N HN 0.010 nan 8.380 nan 0.000 0.509 192 L N 1.835 122.985 121.223 -0.121 0.000 2.301 192 L HA 0.474 4.814 4.340 -0.000 0.000 0.278 192 L C -0.972 175.818 176.870 -0.133 0.000 1.022 192 L CA -0.362 54.395 54.840 -0.138 0.000 0.854 192 L CB 0.699 42.664 42.059 -0.155 0.000 1.226 192 L HN -0.082 nan 8.230 nan 0.000 0.429 193 L N 2.516 123.669 121.223 -0.116 0.000 2.365 193 L HA 0.524 4.864 4.340 -0.000 0.000 0.273 193 L C -0.768 176.051 176.870 -0.085 0.000 1.000 193 L CA -0.845 53.965 54.840 -0.048 0.000 0.819 193 L CB 1.855 43.927 42.059 0.021 0.000 1.284 193 L HN 0.305 nan 8.230 nan 0.000 0.418 194 Y N 0.277 120.609 120.300 0.053 0.000 2.307 194 Y HA 0.107 4.657 4.550 -0.000 0.000 0.324 194 Y C 1.778 177.701 175.900 0.039 0.000 1.238 194 Y CA 0.034 58.165 58.100 0.052 0.000 1.280 194 Y CB 1.455 39.947 38.460 0.053 0.000 1.248 194 Y HN 0.764 nan 8.280 nan 0.000 0.508 195 T N -1.463 113.211 114.554 0.200 0.000 2.520 195 T HA -0.080 4.270 4.350 -0.000 0.000 0.258 195 T C 0.560 175.310 174.700 0.083 0.000 1.125 195 T CA 1.216 63.379 62.100 0.105 0.000 1.206 195 T CB -0.667 68.244 68.868 0.071 0.000 0.864 195 T HN 0.561 nan 8.240 nan 0.000 0.400 196 S N -0.391 115.355 115.700 0.076 0.000 2.634 196 S HA 0.559 5.029 4.470 -0.000 0.000 0.296 196 S C 0.336 174.956 174.600 0.034 0.000 1.104 196 S CA -1.185 57.041 58.200 0.044 0.000 0.920 196 S CB 2.290 65.504 63.200 0.022 0.000 1.111 196 S HN 0.343 nan 8.310 nan 0.000 0.493 197 K N -0.086 120.326 120.400 0.020 0.000 2.362 197 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 197 K C 0.317 176.905 176.600 -0.020 0.000 1.045 197 K CA 0.908 57.196 56.287 0.002 0.000 0.936 197 K CB -0.190 32.315 32.500 0.008 0.000 0.747 197 K HN 0.385 nan 8.250 nan 0.000 0.467 198 R N 0.579 121.071 120.500 -0.013 0.000 2.861 198 R HA -0.051 4.289 4.340 -0.000 0.000 0.268 198 R C -1.463 174.809 176.300 -0.047 0.000 1.027 198 R CA -0.743 55.344 56.100 -0.022 0.000 1.163 198 R CB -0.344 29.951 30.300 -0.008 0.000 1.060 198 R HN -0.000 nan 8.270 nan 0.000 0.483 199 P HA -0.094 nan 4.420 nan 0.000 0.222 199 P C 0.008 177.280 177.300 -0.047 0.000 1.153 199 P CA 1.015 64.075 63.100 -0.068 0.000 0.798 199 P CB 0.081 31.748 31.700 -0.055 0.000 0.796 200 N N 0.543 119.231 118.700 -0.020 0.000 2.661 200 N HA -0.089 4.651 4.740 -0.000 0.000 0.196 200 N C 0.533 176.066 175.510 0.038 0.000 1.129 200 N CA 0.245 53.297 53.050 0.005 0.000 0.938 200 N CB -0.257 38.233 38.487 0.005 0.000 0.966 200 N HN 0.137 nan 8.380 nan 0.000 0.450 201 A N 1.321 124.160 122.820 0.032 0.000 2.553 201 A HA 0.073 4.393 4.320 -0.000 0.000 0.258 201 A C 0.423 178.192 177.584 0.308 0.000 1.069 201 A CA 0.273 52.388 52.037 0.129 0.000 0.767 201 A CB -0.272 18.733 19.000 0.008 0.000 0.997 201 A HN 0.190 nan 8.150 nan 0.000 0.512 202 I N 2.441 123.167 120.570 0.260 0.000 2.428 202 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 202 I C 0.141 176.373 176.117 0.192 0.000 1.019 202 I CA -0.423 61.013 61.300 0.228 0.000 1.351 202 I CB 1.216 39.275 38.000 0.098 0.000 1.412 202 I HN 0.621 nan 8.210 nan 0.000 0.513 203 L N 7.947 129.206 121.223 0.061 0.000 2.307 203 L HA 0.483 4.823 4.340 -0.000 0.000 0.282 203 L C -0.535 176.326 176.870 -0.015 0.000 1.051 203 L CA 0.184 54.852 54.840 -0.288 0.000 0.804 203 L CB 0.409 42.148 42.059 -0.535 0.000 1.197 203 L HN 0.505 nan 8.230 nan 0.000 0.431 204 K N 4.178 124.537 120.400 -0.068 0.000 2.444 204 K HA 0.578 4.898 4.320 -0.000 0.000 0.252 204 K C -1.717 174.873 176.600 -0.017 0.000 0.993 204 K CA -1.058 55.247 56.287 0.030 0.000 0.847 204 K CB 2.512 35.050 32.500 0.062 0.000 1.340 204 K HN 0.440 nan 8.250 nan 0.000 0.446 205 L N -0.259 120.979 121.223 0.024 0.000 2.330 205 L HA 0.652 4.992 4.340 -0.000 0.000 0.271 205 L C -0.446 176.453 176.870 0.047 0.000 1.013 205 L CA 0.252 55.076 54.840 -0.027 0.000 0.816 205 L CB 2.186 44.189 42.059 -0.094 0.000 1.287 205 L HN 0.745 nan 8.230 nan 0.000 0.435 206 T N 0.922 115.476 114.554 0.001 0.000 2.671 206 T HA 0.399 4.749 4.350 -0.000 0.000 0.300 206 T C -1.980 172.727 174.700 0.011 0.000 1.238 206 T CA -0.102 62.043 62.100 0.075 0.000 1.020 206 T CB 0.778 69.737 68.868 0.152 0.000 1.503 206 T HN 0.989 nan 8.240 nan 0.000 0.497 207 D N 0.012 120.459 120.400 0.077 0.000 7.409 207 D HA -0.157 4.483 4.640 -0.000 0.000 0.261 207 D C -0.616 175.499 176.300 -0.308 0.000 2.013 207 D CA 0.708 54.723 54.000 0.026 0.000 1.856 207 D CB -0.630 40.190 40.800 0.034 0.000 0.826 207 D HN 0.444 nan 8.370 nan 0.000 0.520 208 F N 1.463 121.300 119.950 -0.188 0.000 2.683 208 F HA 0.332 4.858 4.527 -0.000 0.000 0.306 208 F C 2.267 177.931 175.800 -0.226 0.000 1.102 208 F CA 0.120 57.946 58.000 -0.290 0.000 1.244 208 F CB 0.592 39.452 39.000 -0.233 0.000 1.029 208 F HN 0.446 nan 8.300 nan 0.000 0.545 209 G N 0.175 108.887 108.800 -0.147 0.000 2.581 209 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.223 209 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.223 209 G C 1.144 175.746 174.900 -0.497 0.000 1.094 209 G CA 1.220 46.089 45.100 -0.384 0.000 0.736 209 G HN 0.330 nan 8.290 nan 0.000 0.588 210 F N 0.515 120.429 119.950 -0.061 0.000 2.706 210 F HA 0.573 5.100 4.527 -0.000 0.000 0.313 210 F C 1.349 177.109 175.800 -0.067 0.000 1.096 210 F CA -1.110 56.856 58.000 -0.058 0.000 1.219 210 F CB 0.203 39.171 39.000 -0.053 0.000 1.051 210 F HN 0.158 nan 8.300 nan 0.000 0.568 211 A N 1.301 124.152 122.820 0.051 0.000 2.404 211 A HA 0.463 4.783 4.320 -0.000 0.000 0.273 211 A C 0.261 177.895 177.584 0.083 0.000 1.144 211 A CA -0.037 52.034 52.037 0.057 0.000 0.806 211 A CB 0.010 19.080 19.000 0.117 0.000 1.080 211 A HN 0.265 nan 8.150 nan 0.000 0.509 212 K N 1.416 121.858 120.400 0.071 0.000 2.258 212 K HA 0.447 4.766 4.320 -0.000 0.000 0.236 212 K C -0.432 176.190 176.600 0.037 0.000 1.008 212 K CA -0.536 55.781 56.287 0.051 0.000 0.869 212 K CB 1.493 34.018 32.500 0.041 0.000 1.171 212 K HN 0.808 nan 8.250 nan 0.000 0.447 213 E N 0.152 120.365 120.200 0.022 0.000 2.301 213 E HA 0.049 4.399 4.350 -0.000 0.000 0.275 213 E C 0.414 177.006 176.600 -0.013 0.000 1.030 213 E CA -0.211 56.194 56.400 0.009 0.000 0.852 213 E CB 1.191 30.896 29.700 0.009 0.000 1.060 213 E HN 0.701 nan 8.360 nan 0.000 0.401 214 T N -1.239 113.296 114.554 -0.031 0.000 3.043 214 T HA -0.038 4.312 4.350 -0.000 0.000 0.263 214 T C 0.676 175.345 174.700 -0.052 0.000 1.094 214 T CA 0.397 62.465 62.100 -0.054 0.000 1.127 214 T CB -0.328 68.491 68.868 -0.081 0.000 0.905 214 T HN 0.654 nan 8.240 nan 0.000 0.490 231 A N 0.764 123.591 122.820 0.011 0.000 2.565 231 A HA 0.807 5.127 4.320 -0.000 0.000 0.298 231 A C -2.806 174.787 177.584 0.015 0.000 1.062 231 A CA -0.721 51.325 52.037 0.015 0.000 0.723 231 A CB 1.588 20.598 19.000 0.016 0.000 1.282 231 A HN -0.047 nan 8.150 nan 0.000 0.400 232 P HA 0.041 nan 4.420 nan 0.000 0.247 232 P C 0.265 177.572 177.300 0.012 0.000 1.225 232 P CA 1.029 64.140 63.100 0.018 0.000 0.768 232 P CB 0.328 32.045 31.700 0.029 0.000 1.020 233 E N -0.973 119.234 120.200 0.012 0.000 2.330 233 E HA 0.012 4.362 4.350 -0.000 0.000 0.200 233 E C 1.649 178.246 176.600 -0.005 0.000 0.922 233 E CA 0.211 56.612 56.400 0.001 0.000 0.935 233 E CB -0.842 28.867 29.700 0.015 0.000 0.917 233 E HN -0.051 nan 8.360 nan 0.000 0.491 234 V N 1.624 121.539 119.914 0.001 0.000 3.383 234 V HA -0.046 4.074 4.120 -0.000 0.000 0.272 234 V C 0.259 176.350 176.094 -0.005 0.000 1.181 234 V CA 0.714 63.014 62.300 -0.001 0.000 1.171 234 V CB -1.668 30.157 31.823 0.004 0.000 0.800 234 V HN 0.183 nan 8.190 nan 0.000 0.515 235 L N -0.921 120.297 121.223 -0.008 0.000 2.372 235 L HA 0.983 5.323 4.340 -0.000 0.000 0.273 235 L C 0.103 176.961 176.870 -0.022 0.000 0.989 235 L CA -0.171 54.662 54.840 -0.012 0.000 0.841 235 L CB 0.876 42.931 42.059 -0.007 0.000 1.225 235 L HN 0.129 nan 8.230 nan 0.000 0.414 236 G N 3.155 111.941 108.800 -0.024 0.000 2.829 236 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.628 236 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.628 236 G C -1.999 172.872 174.900 -0.049 0.000 1.412 236 G CA -0.248 44.833 45.100 -0.033 0.000 0.864 236 G HN 0.589 nan 8.290 nan 0.000 0.544 237 P HA 0.156 nan 4.420 nan 0.000 0.206 237 P C 0.674 177.901 177.300 -0.123 0.000 1.209 237 P CA 1.302 64.356 63.100 -0.077 0.000 0.923 237 P CB -0.160 31.500 31.700 -0.066 0.000 0.761 238 E N -0.738 119.384 120.200 -0.131 0.000 3.487 238 E HA -0.267 4.083 4.350 -0.000 0.000 0.335 238 E C 0.266 176.669 176.600 -0.328 0.000 1.700 238 E CA 0.209 56.493 56.400 -0.193 0.000 1.219 238 E CB -0.452 29.140 29.700 -0.179 0.000 0.671 238 E HN 0.108 nan 8.360 nan 0.000 0.348 239 K N 2.586 122.818 120.400 -0.279 0.000 2.353 239 K HA 0.025 4.345 4.320 -0.000 0.000 0.191 239 K C 0.731 176.986 176.600 -0.575 0.000 1.102 239 K CA 1.668 57.749 56.287 -0.343 0.000 1.131 239 K CB -0.033 32.388 32.500 -0.132 0.000 1.566 239 K HN 0.657 nan 8.250 nan 0.000 0.490 240 Y N -1.440 118.843 120.300 -0.028 0.000 2.532 240 Y HA 0.018 4.568 4.550 -0.000 0.000 0.282 240 Y C 0.839 176.720 175.900 -0.032 0.000 1.013 240 Y CA -0.139 57.945 58.100 -0.027 0.000 1.159 240 Y CB 0.531 38.981 38.460 -0.018 0.000 1.393 240 Y HN 0.547 nan 8.280 nan 0.000 0.580 241 D N 1.219 121.671 120.400 0.086 0.000 2.411 241 D HA -0.206 4.434 4.640 -0.000 0.000 0.226 241 D C 1.534 177.850 176.300 0.025 0.000 0.988 241 D CA 0.858 54.883 54.000 0.042 0.000 0.938 241 D CB -0.115 40.690 40.800 0.009 0.000 0.883 241 D HN 0.270 nan 8.370 nan 0.000 0.525 242 K N 0.775 121.172 120.400 -0.006 0.000 2.211 242 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 242 K C 1.570 178.184 176.600 0.024 0.000 1.047 242 K CA 1.438 57.666 56.287 -0.100 0.000 0.935 242 K CB -0.095 32.258 32.500 -0.245 0.000 0.728 242 K HN 0.212 nan 8.250 nan 0.000 0.452 243 S N -0.508 115.245 115.700 0.089 0.000 2.593 243 S HA -0.053 4.417 4.470 -0.000 0.000 0.217 243 S C 2.033 176.717 174.600 0.140 0.000 0.966 243 S CA 0.228 58.509 58.200 0.136 0.000 0.914 243 S CB -0.654 62.617 63.200 0.119 0.000 0.776 243 S HN 0.543 nan 8.310 nan 0.000 0.523 244 C N 0.341 119.708 119.300 0.113 0.000 2.514 244 C HA 0.165 4.625 4.460 -0.000 0.000 0.271 244 C C 1.864 176.945 174.990 0.151 0.000 1.399 244 C CA 0.091 59.179 59.018 0.117 0.000 1.765 244 C CB -0.953 26.803 27.740 0.028 0.000 1.893 244 C HN 0.360 nan 8.230 nan 0.000 0.531 245 D N 1.779 122.268 120.400 0.147 0.000 2.117 245 D HA -0.102 4.537 4.640 -0.000 0.000 0.197 245 D C 2.352 178.673 176.300 0.033 0.000 0.987 245 D CA 1.508 55.576 54.000 0.113 0.000 0.829 245 D CB -0.286 40.655 40.800 0.234 0.000 0.961 245 D HN 0.458 nan 8.370 nan 0.000 0.460 246 M N -0.706 118.932 119.600 0.063 0.000 2.175 246 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 246 M C 2.245 178.540 176.300 -0.008 0.000 1.063 246 M CA 0.734 56.013 55.300 -0.035 0.000 1.119 246 M CB -1.103 31.502 32.600 0.009 0.000 1.377 246 M HN 0.305 nan 8.290 nan 0.000 0.415 247 W N 1.268 122.534 121.300 -0.057 0.000 2.338 247 W HA -0.224 4.436 4.660 0.000 0.000 0.304 247 W C 2.430 178.910 176.519 -0.065 0.000 1.212 247 W CA 2.147 59.459 57.345 -0.055 0.000 1.264 247 W CB -0.474 28.956 29.460 -0.049 0.000 1.142 247 W HN 0.294 nan 8.180 nan 0.000 0.512 248 S N 0.563 116.340 115.700 0.129 0.000 2.355 248 S HA -0.209 4.261 4.470 -0.000 0.000 0.222 248 S C 1.929 176.460 174.600 -0.116 0.000 1.031 248 S CA 1.356 59.573 58.200 0.030 0.000 0.993 248 S CB -0.666 62.559 63.200 0.041 0.000 0.859 248 S HN 0.161 nan 8.310 nan 0.000 0.453 249 L N 1.427 122.555 121.223 -0.158 0.000 2.189 249 L HA 0.012 4.352 4.340 -0.000 0.000 0.214 249 L C 2.253 179.006 176.870 -0.196 0.000 1.097 249 L CA 1.882 56.592 54.840 -0.217 0.000 0.764 249 L CB -1.014 40.817 42.059 -0.381 0.000 0.900 249 L HN 0.467 nan 8.230 nan 0.000 0.436 250 G N -2.622 106.023 108.800 -0.257 0.000 2.492 250 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.214 250 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.214 250 G C 1.527 176.277 174.900 -0.250 0.000 1.147 250 G CA 0.554 45.505 45.100 -0.248 0.000 0.809 250 G HN 0.218 nan 8.290 nan 0.000 0.533 251 V N 1.331 121.032 119.914 -0.355 0.000 2.490 251 V HA -0.120 3.999 4.120 -0.000 0.000 0.250 251 V C 2.689 178.758 176.094 -0.041 0.000 1.061 251 V CA 1.158 63.309 62.300 -0.248 0.000 1.064 251 V CB -0.252 31.459 31.823 -0.187 0.000 0.670 251 V HN 0.351 nan 8.190 nan 0.000 0.461 252 I N -0.867 119.684 120.570 -0.032 0.000 2.233 252 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 252 I C 2.440 178.608 176.117 0.084 0.000 1.093 252 I CA 1.867 63.196 61.300 0.049 0.000 1.380 252 I CB -0.297 37.708 38.000 0.009 0.000 1.067 252 I HN 0.342 nan 8.210 nan 0.000 0.413 253 M N -0.282 119.357 119.600 0.065 0.000 2.149 253 M HA -0.305 4.175 4.480 -0.000 0.000 0.261 253 M C 2.415 178.768 176.300 0.088 0.000 1.064 253 M CA 1.952 57.317 55.300 0.108 0.000 1.102 253 M CB -0.305 32.367 32.600 0.119 0.000 1.369 253 M HN 0.160 nan 8.290 nan 0.000 0.408 254 Y N 0.669 120.948 120.300 -0.034 0.000 2.097 254 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 254 Y C 1.919 177.783 175.900 -0.060 0.000 1.152 254 Y CA 2.271 60.370 58.100 -0.002 0.000 1.136 254 Y CB -0.291 38.061 38.460 -0.180 0.000 0.975 254 Y HN 0.171 nan 8.280 nan 0.000 0.498 255 I N -0.303 120.354 120.570 0.144 0.000 2.264 255 I HA -0.335 3.835 4.170 -0.000 0.000 0.248 255 I C 2.265 178.302 176.117 -0.133 0.000 1.111 255 I CA 1.218 62.536 61.300 0.030 0.000 1.382 255 I CB -0.285 37.818 38.000 0.171 0.000 1.060 255 I HN 0.279 nan 8.210 nan 0.000 0.418 256 L N -0.314 120.863 121.223 -0.078 0.000 2.465 256 L HA -0.116 4.224 4.340 -0.000 0.000 0.224 256 L C 1.918 178.641 176.870 -0.246 0.000 1.145 256 L CA 0.816 55.566 54.840 -0.151 0.000 0.834 256 L CB 0.035 42.128 42.059 0.057 0.000 0.944 256 L HN 0.327 nan 8.230 nan 0.000 0.451 257 L N -1.908 119.128 121.223 -0.313 0.000 2.575 257 L HA -0.018 4.322 4.340 -0.000 0.000 0.228 257 L C 2.134 178.553 176.870 -0.751 0.000 1.075 257 L CA 0.212 54.746 54.840 -0.510 0.000 0.867 257 L CB 0.411 42.077 42.059 -0.656 0.000 1.097 257 L HN 0.440 nan 8.230 nan 0.000 0.485 258 C N -3.699 115.186 119.300 -0.692 0.000 2.937 258 C HA 0.639 5.099 4.460 -0.000 0.000 0.426 258 C C 1.581 176.362 174.990 -0.348 0.000 1.321 258 C CA 0.284 58.914 59.018 -0.647 0.000 2.082 258 C CB 0.586 27.874 27.740 -0.753 0.000 2.834 258 C HN 0.549 nan 8.230 nan 0.000 0.593 259 G N 0.209 108.817 108.800 -0.321 0.000 2.192 259 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.193 259 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.193 259 G C -0.250 174.664 174.900 0.024 0.000 0.999 259 G CA 0.506 45.516 45.100 -0.151 0.000 0.659 259 G HN 1.295 nan 8.290 nan 0.000 0.503 260 Y N -1.501 118.832 120.300 0.056 0.000 2.896 260 Y HA 0.906 5.456 4.550 -0.000 0.000 0.317 260 Y C -2.887 173.179 175.900 0.277 0.000 1.444 260 Y CA -2.364 55.836 58.100 0.167 0.000 1.084 260 Y CB 0.444 39.052 38.460 0.247 0.000 1.382 260 Y HN 0.075 nan 8.280 nan 0.000 0.471 261 P HA 0.299 nan 4.420 nan 0.000 0.285 261 P C -2.450 174.657 177.300 -0.323 0.000 1.269 261 P CA -2.186 61.003 63.100 0.148 0.000 0.844 261 P CB 2.202 34.011 31.700 0.181 0.000 1.094 262 P HA 0.003 nan 4.420 nan 0.000 0.221 262 P C -0.282 176.126 177.300 -1.488 0.000 1.150 262 P CA 1.282 63.231 63.100 -1.919 0.000 0.800 262 P CB 0.086 30.469 31.700 -2.194 0.000 0.787 263 F N -0.573 119.084 119.950 -0.489 0.000 2.547 263 F HA 0.450 4.977 4.527 0.000 0.000 0.316 263 F C 0.698 176.421 175.800 -0.128 0.000 1.121 263 F CA -1.026 56.780 58.000 -0.324 0.000 0.911 263 F CB 1.458 40.391 39.000 -0.112 0.000 1.179 263 F HN -0.077 nan 8.300 nan 0.000 0.443 264 Y N -1.434 118.988 120.300 0.204 0.000 2.990 264 Y HA 0.412 4.962 4.550 -0.000 0.000 0.244 264 Y C 0.988 176.983 175.900 0.158 0.000 2.223 264 Y CA -0.599 57.596 58.100 0.157 0.000 0.976 264 Y CB 0.454 38.984 38.460 0.116 0.000 2.399 264 Y HN 0.317 nan 8.280 nan 0.000 0.388 265 S N 0.087 116.007 115.700 0.367 0.000 2.335 265 S HA -0.085 4.385 4.470 -0.000 0.000 0.217 265 S C 1.228 175.978 174.600 0.250 0.000 1.032 265 S CA 1.436 59.756 58.200 0.200 0.000 0.985 265 S CB -0.962 62.241 63.200 0.004 0.000 0.896 265 S HN 0.768 nan 8.310 nan 0.000 0.445 266 N N 0.424 119.149 118.700 0.042 0.000 1.366 266 N HA -0.310 4.430 4.740 -0.000 0.000 0.141 266 N C 0.122 175.650 175.510 0.031 0.000 0.460 266 N CA 2.431 55.473 53.050 -0.013 0.000 1.090 266 N CB -1.621 36.846 38.487 -0.033 0.000 1.396 266 N HN 0.731 nan 8.380 nan 0.000 0.443 275 M N 0.873 120.668 119.600 0.325 0.000 2.357 275 M HA 0.141 4.620 4.480 -0.000 0.000 0.266 275 M C 2.202 178.536 176.300 0.057 0.000 1.095 275 M CA 1.119 56.543 55.300 0.207 0.000 1.156 275 M CB -0.240 32.559 32.600 0.332 0.000 1.365 275 M HN 0.581 nan 8.290 nan 0.000 0.447 276 K N -0.010 120.411 120.400 0.035 0.000 2.113 276 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 276 K C 1.733 178.290 176.600 -0.072 0.000 1.047 276 K CA 2.148 58.402 56.287 -0.056 0.000 0.928 276 K CB -0.475 31.999 32.500 -0.044 0.000 0.716 276 K HN 0.400 nan 8.250 nan 0.000 0.446 277 T N 0.633 115.179 114.554 -0.013 0.000 2.674 277 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 277 T C 1.857 176.545 174.700 -0.020 0.000 1.039 277 T CA 1.229 63.321 62.100 -0.014 0.000 1.150 277 T CB -0.167 68.710 68.868 0.016 0.000 0.864 277 T HN 0.220 nan 8.240 nan 0.000 0.427 278 R N 0.085 120.591 120.500 0.010 0.000 2.152 278 R HA 0.035 4.375 4.340 -0.000 0.000 0.232 278 R C 2.320 178.621 176.300 0.001 0.000 1.117 278 R CA 0.878 57.023 56.100 0.074 0.000 0.981 278 R CB -0.374 30.021 30.300 0.158 0.000 0.870 278 R HN 0.429 nan 8.270 nan 0.000 0.451 279 I N 0.027 120.428 120.570 -0.280 0.000 2.094 279 I HA -0.291 3.879 4.170 -0.000 0.000 0.234 279 I C 2.359 178.284 176.117 -0.320 0.000 1.063 279 I CA 1.289 62.200 61.300 -0.649 0.000 1.328 279 I CB -0.299 37.302 38.000 -0.665 0.000 1.058 279 I HN 0.135 nan 8.210 nan 0.000 0.400 280 R N 0.130 120.488 120.500 -0.236 0.000 2.134 280 R HA -0.246 4.094 4.340 -0.000 0.000 0.248 280 R C 2.195 178.455 176.300 -0.067 0.000 1.143 280 R CA 1.573 57.578 56.100 -0.160 0.000 0.957 280 R CB -0.449 29.780 30.300 -0.119 0.000 0.867 280 R HN 0.331 nan 8.270 nan 0.000 0.441 281 M N -0.877 118.710 119.600 -0.022 0.000 2.296 281 M HA 0.001 4.481 4.480 -0.000 0.000 0.265 281 M C 1.167 177.534 176.300 0.111 0.000 1.064 281 M CA 1.318 56.639 55.300 0.035 0.000 1.109 281 M CB -0.941 31.683 32.600 0.040 0.000 1.396 281 M HN 0.501 nan 8.290 nan 0.000 0.430 282 G N 1.866 110.781 108.800 0.192 0.000 2.298 282 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.287 282 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.287 282 G C -0.047 175.129 174.900 0.460 0.000 1.075 282 G CA 0.247 45.611 45.100 0.440 0.000 0.960 282 G HN 0.532 nan 8.290 nan 0.000 0.502 283 Q N -0.247 119.826 119.800 0.454 0.000 2.368 283 Q HA 0.653 4.992 4.340 -0.000 0.000 0.256 283 Q C -0.426 175.700 176.000 0.210 0.000 0.980 283 Q CA -1.110 54.820 55.803 0.212 0.000 0.887 283 Q CB 0.638 29.445 28.738 0.116 0.000 1.221 283 Q HN 0.783 nan 8.270 nan 0.000 0.458 284 Y N 0.565 120.745 120.300 -0.201 0.000 2.482 284 Y HA 0.443 4.992 4.550 -0.000 0.000 0.334 284 Y C -0.965 174.688 175.900 -0.412 0.000 1.091 284 Y CA -1.416 56.395 58.100 -0.482 0.000 1.027 284 Y CB 0.604 38.500 38.460 -0.940 0.000 1.306 284 Y HN 0.525 nan 8.280 nan 0.000 0.446 285 E N 1.744 121.763 120.200 -0.302 0.000 2.330 285 E HA 0.537 4.886 4.350 -0.000 0.000 0.256 285 E C -1.522 174.832 176.600 -0.410 0.000 1.146 285 E CA -0.877 55.376 56.400 -0.245 0.000 0.945 285 E CB 1.335 30.986 29.700 -0.082 0.000 1.182 285 E HN 0.564 nan 8.360 nan 0.000 0.480 286 F N 0.419 120.222 119.950 -0.245 0.000 2.471 286 F HA 0.323 4.850 4.527 -0.000 0.000 0.318 286 F C -2.205 173.448 175.800 -0.245 0.000 1.308 286 F CA -2.206 55.478 58.000 -0.527 0.000 1.162 286 F CB 1.055 39.747 39.000 -0.513 0.000 1.383 286 F HN 0.166 nan 8.300 nan 0.000 0.552 287 P HA 0.022 nan 4.420 nan 0.000 0.268 287 P C -0.609 176.916 177.300 0.375 0.000 1.204 287 P CA 0.063 63.324 63.100 0.267 0.000 0.768 287 P CB 0.542 32.449 31.700 0.345 0.000 0.842 288 N N 3.969 122.815 118.700 0.244 0.000 2.498 288 N HA 0.250 4.989 4.740 -0.000 0.000 0.287 288 N C -1.607 173.986 175.510 0.139 0.000 1.097 288 N CA -1.330 51.837 53.050 0.197 0.000 0.973 288 N CB 0.217 38.783 38.487 0.133 0.000 1.153 288 N HN 0.344 nan 8.380 nan 0.000 0.472 289 P HA 0.237 nan 4.420 nan 0.000 0.262 289 P C 0.407 177.727 177.300 0.033 0.000 1.304 289 P CA 0.302 63.419 63.100 0.029 0.000 0.859 289 P CB 0.700 32.358 31.700 -0.070 0.000 1.310 290 E N -1.003 119.293 120.200 0.160 0.000 2.107 290 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 290 E C 0.904 177.555 176.600 0.085 0.000 0.982 290 E CA 1.264 57.781 56.400 0.194 0.000 0.809 290 E CB -0.260 29.567 29.700 0.212 0.000 0.756 290 E HN 0.322 nan 8.360 nan 0.000 0.459 291 W N -0.879 120.481 121.300 0.101 0.000 2.907 291 W HA 0.232 4.892 4.660 -0.000 0.000 0.271 291 W C 1.869 178.413 176.519 0.042 0.000 1.253 291 W CA -0.004 57.377 57.345 0.059 0.000 1.501 291 W CB 0.119 29.637 29.460 0.097 0.000 1.047 291 W HN -0.145 nan 8.180 nan 0.000 0.610 292 S N 0.711 116.557 115.700 0.244 0.000 2.795 292 S HA -0.089 4.381 4.470 -0.000 0.000 0.236 292 S C 1.255 175.913 174.600 0.097 0.000 0.973 292 S CA 1.003 59.291 58.200 0.146 0.000 0.982 292 S CB -0.301 62.965 63.200 0.109 0.000 0.786 292 S HN 0.111 nan 8.310 nan 0.000 0.538 293 E N -0.062 120.190 120.200 0.086 0.000 2.606 293 E HA 0.179 4.529 4.350 -0.000 0.000 0.224 293 E C -0.288 176.306 176.600 -0.010 0.000 0.930 293 E CA 0.164 56.588 56.400 0.040 0.000 1.125 293 E CB 1.369 31.109 29.700 0.066 0.000 1.123 293 E HN 0.390 nan 8.360 nan 0.000 0.522 294 V N 2.099 122.001 119.914 -0.021 0.000 2.539 294 V HA 0.307 4.426 4.120 -0.000 0.000 0.292 294 V C 0.710 176.790 176.094 -0.024 0.000 1.045 294 V CA -1.191 61.072 62.300 -0.062 0.000 0.945 294 V CB 1.264 32.990 31.823 -0.161 0.000 0.993 294 V HN 0.093 nan 8.190 nan 0.000 0.464 295 S N 1.596 117.269 115.700 -0.044 0.000 2.561 295 S HA -0.049 4.421 4.470 -0.000 0.000 0.294 295 S C 0.631 175.196 174.600 -0.059 0.000 1.294 295 S CA 0.048 58.224 58.200 -0.038 0.000 1.055 295 S CB 0.274 63.460 63.200 -0.024 0.000 0.819 295 S HN 0.951 nan 8.310 nan 0.000 0.503 296 E N 0.966 121.136 120.200 -0.051 0.000 2.365 296 E HA -0.011 4.339 4.350 -0.000 0.000 0.188 296 E C 1.183 177.744 176.600 -0.065 0.000 1.102 296 E CA 0.512 56.865 56.400 -0.078 0.000 0.927 296 E CB -0.334 29.322 29.700 -0.074 0.000 1.073 296 E HN 0.880 nan 8.360 nan 0.000 0.467 297 E N -1.778 118.393 120.200 -0.049 0.000 2.175 297 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 297 E C 1.641 178.203 176.600 -0.063 0.000 0.934 297 E CA 0.630 57.025 56.400 -0.008 0.000 0.870 297 E CB -0.307 29.434 29.700 0.069 0.000 0.838 297 E HN 0.112 nan 8.360 nan 0.000 0.474 298 V N 2.105 121.898 119.914 -0.202 0.000 2.688 298 V HA -0.237 3.883 4.120 -0.000 0.000 0.256 298 V C 2.120 178.121 176.094 -0.155 0.000 1.084 298 V CA 2.008 64.067 62.300 -0.402 0.000 1.103 298 V CB -0.778 30.524 31.823 -0.867 0.000 0.688 298 V HN 0.218 nan 8.190 nan 0.000 0.480 299 K N -0.417 119.937 120.400 -0.078 0.000 2.062 299 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 299 K C 2.138 178.712 176.600 -0.044 0.000 1.051 299 K CA 1.495 57.728 56.287 -0.090 0.000 0.941 299 K CB -0.259 31.925 32.500 -0.526 0.000 0.719 299 K HN 0.310 nan 8.250 nan 0.000 0.440 300 M N 1.066 120.626 119.600 -0.066 0.000 2.254 300 M HA -0.055 4.425 4.480 -0.000 0.000 0.265 300 M C 1.826 178.156 176.300 0.050 0.000 1.066 300 M CA 1.040 56.339 55.300 -0.002 0.000 1.123 300 M CB -0.143 32.456 32.600 -0.001 0.000 1.388 300 M HN 0.059 nan 8.290 nan 0.000 0.425 301 L N -0.068 121.164 121.223 0.015 0.000 2.005 301 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 301 L C 2.144 179.027 176.870 0.023 0.000 1.072 301 L CA 1.852 56.678 54.840 -0.023 0.000 0.744 301 L CB -0.858 41.036 42.059 -0.274 0.000 0.895 301 L HN 0.339 nan 8.230 nan 0.000 0.433 302 I N -0.519 120.066 120.570 0.025 0.000 2.145 302 I HA -0.416 3.754 4.170 -0.000 0.000 0.244 302 I C 2.662 178.830 176.117 0.085 0.000 1.075 302 I CA 1.597 62.931 61.300 0.057 0.000 1.332 302 I CB -0.275 37.821 38.000 0.160 0.000 1.033 302 I HN 0.278 nan 8.210 nan 0.000 0.410 303 R N 0.177 120.792 120.500 0.192 0.000 2.127 303 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 303 R C 1.924 178.314 176.300 0.151 0.000 1.134 303 R CA 1.893 58.138 56.100 0.241 0.000 0.975 303 R CB -0.522 29.902 30.300 0.207 0.000 0.865 303 R HN 0.568 nan 8.270 nan 0.000 0.447 304 N N -0.005 118.758 118.700 0.105 0.000 2.333 304 N HA -0.026 4.714 4.740 -0.000 0.000 0.178 304 N C 1.451 177.007 175.510 0.076 0.000 1.018 304 N CA 0.437 53.546 53.050 0.098 0.000 0.882 304 N CB 0.132 38.682 38.487 0.107 0.000 0.984 304 N HN 0.101 nan 8.380 nan 0.000 0.434 305 L N 0.617 121.854 121.223 0.024 0.000 2.478 305 L HA 0.042 4.382 4.340 -0.000 0.000 0.223 305 L C 0.885 177.657 176.870 -0.164 0.000 1.140 305 L CA 0.485 55.293 54.840 -0.053 0.000 0.842 305 L CB 0.074 42.062 42.059 -0.119 0.000 0.953 305 L HN 0.202 nan 8.230 nan 0.000 0.452 306 L N 0.259 121.374 121.223 -0.179 0.000 3.034 306 L HA 0.179 4.519 4.340 -0.000 0.000 0.245 306 L C 0.030 177.038 176.870 0.230 0.000 1.295 306 L CA -0.203 54.415 54.840 -0.370 0.000 1.068 306 L CB -0.011 41.688 42.059 -0.599 0.000 1.426 306 L HN 0.013 nan 8.230 nan 0.000 0.531 307 K N 0.885 121.473 120.400 0.313 0.000 2.312 307 K HA 0.151 4.471 4.320 -0.000 0.000 0.287 307 K C 1.247 178.061 176.600 0.357 0.000 1.062 307 K CA -0.090 56.377 56.287 0.300 0.000 0.934 307 K CB 1.409 34.015 32.500 0.178 0.000 1.027 307 K HN 0.105 nan 8.250 nan 0.000 0.478 308 T N -1.092 113.622 114.554 0.267 0.000 3.284 308 T HA -0.007 4.343 4.350 -0.000 0.000 0.252 308 T C 0.348 175.044 174.700 -0.007 0.000 1.144 308 T CA 0.014 62.171 62.100 0.095 0.000 1.021 308 T CB -0.102 68.798 68.868 0.053 0.000 0.984 308 T HN 0.309 nan 8.240 nan 0.000 0.545 309 E N 1.909 122.128 120.200 0.031 0.000 2.235 309 E HA 0.343 4.693 4.350 -0.000 0.000 0.252 309 E C -1.979 174.607 176.600 -0.023 0.000 0.886 309 E CA -3.031 53.357 56.400 -0.021 0.000 0.767 309 E CB 1.738 31.426 29.700 -0.020 0.000 1.205 309 E HN -0.068 nan 8.360 nan 0.000 0.421 310 P HA -0.197 nan 4.420 nan 0.000 0.217 310 P C 0.752 178.005 177.300 -0.079 0.000 1.151 310 P CA 1.528 64.603 63.100 -0.042 0.000 0.849 310 P CB -0.140 31.523 31.700 -0.061 0.000 0.787 311 T N -4.076 110.362 114.554 -0.195 0.000 3.439 311 T HA 0.038 4.388 4.350 -0.000 0.000 0.251 311 T C 1.413 176.060 174.700 -0.088 0.000 1.108 311 T CA 0.171 62.132 62.100 -0.231 0.000 0.982 311 T CB -0.461 68.150 68.868 -0.429 0.000 1.024 311 T HN 0.172 nan 8.240 nan 0.000 0.573 312 Q N 0.217 120.002 119.800 -0.025 0.000 2.164 312 Q HA 0.187 4.527 4.340 -0.000 0.000 0.226 312 Q C 0.063 176.097 176.000 0.057 0.000 0.813 312 Q CA -0.276 55.538 55.803 0.018 0.000 0.978 312 Q CB 0.700 29.453 28.738 0.025 0.000 1.149 312 Q HN 0.557 nan 8.270 nan 0.000 0.489 313 R N 0.768 121.309 120.500 0.068 0.000 2.536 313 R HA 0.430 4.770 4.340 -0.000 0.000 0.279 313 R C 0.419 176.777 176.300 0.097 0.000 1.001 313 R CA -0.515 55.641 56.100 0.093 0.000 1.027 313 R CB 0.847 31.213 30.300 0.110 0.000 1.096 313 R HN 0.082 nan 8.270 nan 0.000 0.502 314 M N 0.002 119.672 119.600 0.116 0.000 2.245 314 M HA 0.152 4.632 4.480 -0.000 0.000 0.330 314 M C 0.518 176.904 176.300 0.143 0.000 1.098 314 M CA -0.179 55.205 55.300 0.140 0.000 1.172 314 M CB 0.154 32.867 32.600 0.190 0.000 1.467 314 M HN 0.650 nan 8.290 nan 0.000 0.454 315 T N -0.728 113.919 114.554 0.155 0.000 2.816 315 T HA 0.381 4.731 4.350 -0.000 0.000 0.282 315 T C 0.967 175.782 174.700 0.191 0.000 0.993 315 T CA -0.783 61.421 62.100 0.173 0.000 0.994 315 T CB 0.608 69.575 68.868 0.166 0.000 1.025 315 T HN 0.622 nan 8.240 nan 0.000 0.529 316 I N 0.460 121.132 120.570 0.169 0.000 2.361 316 I HA -0.052 4.118 4.170 -0.000 0.000 0.251 316 I C 2.626 178.881 176.117 0.229 0.000 1.133 316 I CA 1.167 62.567 61.300 0.168 0.000 1.413 316 I CB -1.916 36.096 38.000 0.020 0.000 1.073 316 I HN 0.697 nan 8.210 nan 0.000 0.424 317 T N 0.771 115.429 114.554 0.173 0.000 2.622 317 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 317 T C 1.809 176.597 174.700 0.147 0.000 1.047 317 T CA 1.977 64.162 62.100 0.142 0.000 1.159 317 T CB -0.346 68.591 68.868 0.115 0.000 0.863 317 T HN 0.490 nan 8.240 nan 0.000 0.422 318 E N 0.154 120.450 120.200 0.161 0.000 2.097 318 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 318 E C 1.919 178.644 176.600 0.208 0.000 1.000 318 E CA 1.171 57.668 56.400 0.162 0.000 0.804 318 E CB -0.316 29.480 29.700 0.161 0.000 0.740 318 E HN 0.468 nan 8.360 nan 0.000 0.454 319 F N 0.988 120.996 119.950 0.098 0.000 2.134 319 F HA -0.163 4.363 4.527 -0.000 0.000 0.299 319 F C 2.115 177.983 175.800 0.113 0.000 1.097 319 F CA 1.270 59.327 58.000 0.095 0.000 1.264 319 F CB 0.043 39.074 39.000 0.051 0.000 1.001 319 F HN -0.062 nan 8.300 nan 0.000 0.479 320 M N -0.396 119.241 119.600 0.062 0.000 2.492 320 M HA -0.084 4.396 4.480 -0.000 0.000 0.262 320 M C 1.098 177.376 176.300 -0.037 0.000 1.090 320 M CA 1.026 56.302 55.300 -0.040 0.000 1.110 320 M CB -1.211 31.436 32.600 0.079 0.000 1.407 320 M HN 0.231 nan 8.290 nan 0.000 0.470 321 N N -0.280 118.430 118.700 0.017 0.000 2.434 321 N HA -0.050 4.690 4.740 -0.000 0.000 0.196 321 N C 0.186 175.703 175.510 0.013 0.000 1.183 321 N CA -0.088 52.973 53.050 0.018 0.000 0.849 321 N CB 0.198 38.707 38.487 0.036 0.000 0.992 321 N HN 0.231 nan 8.380 nan 0.000 0.460 322 H N 0.634 119.643 119.070 -0.101 0.000 2.620 322 H HA 0.105 4.661 4.556 -0.000 0.000 0.313 322 H C -1.657 173.642 175.328 -0.049 0.000 1.075 322 H CA -1.846 54.159 56.048 -0.071 0.000 1.397 322 H CB 1.621 31.311 29.762 -0.120 0.000 1.446 322 H HN 0.025 nan 8.280 nan 0.000 0.493 323 P HA -0.232 nan 4.420 nan 0.000 0.219 323 P C 1.366 178.737 177.300 0.119 0.000 1.158 323 P CA 1.529 64.612 63.100 -0.028 0.000 0.895 323 P CB -0.177 31.468 31.700 -0.092 0.000 0.792 324 W N -0.711 120.693 121.300 0.173 0.000 2.465 324 W HA -0.068 4.592 4.660 -0.000 0.000 0.268 324 W C 1.646 178.170 176.519 0.009 0.000 1.242 324 W CA 1.069 58.485 57.345 0.118 0.000 1.248 324 W CB -0.186 29.372 29.460 0.164 0.000 1.118 324 W HN -0.161 nan 8.180 nan 0.000 0.587 325 I N -0.806 119.755 120.570 -0.016 0.000 3.039 325 I HA -0.121 4.049 4.170 -0.000 0.000 0.270 325 I C 2.207 178.199 176.117 -0.207 0.000 1.150 325 I CA 0.739 61.884 61.300 -0.259 0.000 1.448 325 I CB -0.938 36.842 38.000 -0.367 0.000 1.197 325 I HN -0.018 nan 8.210 nan 0.000 0.450 326 M N 0.588 120.117 119.600 -0.119 0.000 2.062 326 M HA -0.114 4.366 4.480 -0.000 0.000 0.259 326 M C 0.478 176.716 176.300 -0.103 0.000 1.076 326 M CA 1.329 56.572 55.300 -0.095 0.000 1.122 326 M CB -0.384 32.180 32.600 -0.059 0.000 1.312 326 M HN 0.128 nan 8.290 nan 0.000 0.412 327 Q N 0.985 120.731 119.800 -0.091 0.000 2.641 327 Q HA 0.120 4.460 4.340 -0.000 0.000 0.225 327 Q C 0.675 176.588 176.000 -0.145 0.000 1.309 327 Q CA 0.188 55.937 55.803 -0.090 0.000 0.935 327 Q CB 0.308 29.013 28.738 -0.055 0.000 1.557 327 Q HN 0.244 nan 8.270 nan 0.000 0.563 328 S N 0.753 116.353 115.700 -0.166 0.000 2.441 328 S HA -0.012 4.458 4.470 -0.000 0.000 0.224 328 S C 0.717 175.217 174.600 -0.167 0.000 1.043 328 S CA 0.438 58.503 58.200 -0.225 0.000 0.948 328 S CB 0.500 63.564 63.200 -0.227 0.000 0.810 328 S HN 0.562 nan 8.310 nan 0.000 0.504 329 T N 2.057 116.540 114.554 -0.117 0.000 3.855 329 T HA 0.430 4.780 4.350 -0.000 0.000 0.306 329 T C 0.304 174.960 174.700 -0.073 0.000 1.575 329 T CA -0.218 61.828 62.100 -0.090 0.000 1.214 329 T CB 0.026 68.851 68.868 -0.072 0.000 1.262 329 T HN 0.057 nan 8.240 nan 0.000 0.883 330 K N 0.160 120.515 120.400 -0.075 0.000 1.999 330 K HA 0.044 4.364 4.320 -0.000 0.000 0.135 330 K C 0.021 176.598 176.600 -0.039 0.000 1.975 330 K CA 0.154 56.410 56.287 -0.051 0.000 0.980 330 K CB 0.458 32.931 32.500 -0.046 0.000 2.013 330 K HN 0.488 nan 8.250 nan 0.000 0.408 331 V N 1.298 121.172 119.914 -0.068 0.000 2.509 331 V HA 0.539 4.659 4.120 -0.000 0.000 0.284 331 V C -2.499 173.587 176.094 -0.013 0.000 1.047 331 V CA -1.862 60.422 62.300 -0.027 0.000 0.952 331 V CB 0.785 32.541 31.823 -0.112 0.000 0.988 331 V HN -0.113 nan 8.190 nan 0.000 0.469 332 P HA 0.356 nan 4.420 nan 0.000 0.274 332 P C -0.444 176.854 177.300 -0.003 0.000 1.256 332 P CA -0.423 62.682 63.100 0.008 0.000 0.795 332 P CB 0.400 32.113 31.700 0.021 0.000 1.038 333 Q N -0.731 119.056 119.800 -0.023 0.000 2.242 333 Q HA 0.105 4.445 4.340 -0.000 0.000 0.246 333 Q C -0.003 175.975 176.000 -0.037 0.000 0.883 333 Q CA -0.185 55.592 55.803 -0.042 0.000 0.984 333 Q CB -0.626 28.080 28.738 -0.054 0.000 1.096 333 Q HN 0.517 nan 8.270 nan 0.000 0.452 334 T N -0.565 113.977 114.554 -0.021 0.000 2.933 334 T HA 0.127 4.477 4.350 -0.000 0.000 0.306 334 T C -2.399 172.259 174.700 -0.071 0.000 1.045 334 T CA -1.380 60.700 62.100 -0.033 0.000 1.143 334 T CB 0.383 69.238 68.868 -0.021 0.000 1.003 334 T HN -0.039 nan 8.240 nan 0.000 0.540 335 P HA 0.394 nan 4.420 nan 0.000 0.287 335 P C -0.823 176.224 177.300 -0.422 0.000 1.294 335 P CA -0.800 62.199 63.100 -0.168 0.000 0.776 335 P CB 0.517 32.158 31.700 -0.099 0.000 0.889 336 L N 4.198 125.216 121.223 -0.341 0.000 2.357 336 L HA 0.255 4.595 4.340 -0.000 0.000 0.273 336 L C 1.549 178.106 176.870 -0.522 0.000 1.080 336 L CA 0.065 54.619 54.840 -0.476 0.000 0.803 336 L CB -0.118 41.830 42.059 -0.185 0.000 1.174 336 L HN 0.447 nan 8.230 nan 0.000 0.443 337 H N 0.800 119.792 119.070 -0.130 0.000 2.537 337 H HA 0.108 4.664 4.556 -0.000 0.000 0.295 337 H C 1.214 176.479 175.328 -0.104 0.000 1.054 337 H CA 0.644 56.641 56.048 -0.086 0.000 1.156 337 H CB -0.329 29.397 29.762 -0.060 0.000 1.468 337 H HN 0.709 nan 8.280 nan 0.000 0.551 338 T N -0.728 113.738 114.554 -0.145 0.000 2.569 338 T HA -0.200 4.150 4.350 -0.000 0.000 0.263 338 T C 2.273 176.874 174.700 -0.164 0.000 1.074 338 T CA 1.660 63.624 62.100 -0.227 0.000 1.176 338 T CB -0.554 68.037 68.868 -0.461 0.000 0.863 338 T HN 0.225 nan 8.240 nan 0.000 0.410 339 S N 1.488 117.106 115.700 -0.137 0.000 2.380 339 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 339 S C 1.966 176.548 174.600 -0.030 0.000 1.043 339 S CA 1.258 59.417 58.200 -0.069 0.000 1.038 339 S CB -0.490 62.711 63.200 0.001 0.000 0.872 339 S HN 0.417 nan 8.310 nan 0.000 0.456 340 R N 1.112 121.612 120.500 -0.000 0.000 2.325 340 R HA 0.141 4.481 4.340 -0.000 0.000 0.214 340 R C -0.881 175.433 176.300 0.023 0.000 0.961 340 R CA 0.165 56.278 56.100 0.023 0.000 1.086 340 R CB 0.005 30.338 30.300 0.055 0.000 1.037 340 R HN 0.193 nan 8.270 nan 0.000 0.493 341 V N 2.228 122.145 119.914 0.005 0.000 2.349 341 V HA 0.422 4.542 4.120 -0.000 0.000 0.284 341 V C -0.564 175.523 176.094 -0.012 0.000 1.014 341 V CA -0.533 61.780 62.300 0.023 0.000 0.826 341 V CB 1.453 33.328 31.823 0.086 0.000 1.009 341 V HN 0.139 nan 8.190 nan 0.000 0.431 342 L N 0.000 121.221 121.223 -0.003 0.000 2.949 342 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 342 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 342 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502