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 2r77_1_A DATA FIRST_RESID 15 DATA SEQUENCE YFQGIPTISE LKKDRIIPHV FPNDKIDLNV DLFISFKAGK EVNHGNVLDI DATA SEQUENCE AGTGSVPRNI KFSEEPPDGY CFVLFMVDPD YPSRLRPDGK EYIHWVVSGI DATA SEQUENCE KTKELIKGTQ KNCVTILPYV GPSIKKGTGL HRISFIISLI KEEDKDNITG DATA SEQUENCE LPHYXGEKYI TRVKFNNYES VHNIAQINNM KIVGYNWCQI E 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 15 Y HA 0.000 nan 4.550 nan 0.000 0.201 15 Y C 0.000 175.528 175.900 -0.619 0.000 1.272 15 Y CA 0.000 57.600 58.100 -0.833 0.000 1.940 15 Y CB 0.000 37.634 38.460 -1.377 0.000 1.050 16 F N 3.043 123.032 119.950 0.065 0.000 2.405 16 F HA 0.397 4.924 4.527 -0.000 0.000 0.355 16 F C 1.221 177.054 175.800 0.055 0.000 1.121 16 F CA -0.559 57.497 58.000 0.093 0.000 1.112 16 F CB 1.201 40.257 39.000 0.093 0.000 1.126 16 F HN -0.025 nan 8.300 nan 0.000 0.481 17 Q N 2.222 122.153 119.800 0.219 0.000 2.392 17 Q HA 0.273 4.613 4.340 -0.000 0.000 0.203 17 Q C 0.703 176.762 176.000 0.098 0.000 0.917 17 Q CA 0.456 56.298 55.803 0.065 0.000 0.939 17 Q CB 0.716 29.393 28.738 -0.102 0.000 1.063 17 Q HN 0.954 nan 8.270 nan 0.000 0.516 18 G N 1.407 110.333 108.800 0.209 0.000 3.055 18 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.685 18 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.685 18 G C -0.662 174.435 174.900 0.328 0.000 1.212 18 G CA -0.987 44.245 45.100 0.221 0.000 0.822 18 G HN 0.146 nan 8.290 nan 0.000 0.610 19 I N 4.107 124.817 120.570 0.233 0.000 2.741 19 I HA 0.111 4.280 4.170 -0.000 0.000 0.288 19 I C -0.993 175.251 176.117 0.211 0.000 1.192 19 I CA -0.880 60.546 61.300 0.210 0.000 1.426 19 I CB 0.604 38.678 38.000 0.123 0.000 1.367 19 I HN 0.334 nan 8.210 nan 0.000 0.563 20 P HA 0.028 nan 4.420 nan 0.000 0.268 20 P C -0.238 177.137 177.300 0.125 0.000 1.204 20 P CA -0.265 62.873 63.100 0.062 0.000 0.768 20 P CB 0.313 32.044 31.700 0.052 0.000 0.842 21 T N -0.167 114.473 114.554 0.144 0.000 2.849 21 T HA 0.198 4.548 4.350 -0.000 0.000 0.284 21 T C 1.688 176.435 174.700 0.077 0.000 1.004 21 T CA -0.807 61.354 62.100 0.101 0.000 1.021 21 T CB 0.322 69.254 68.868 0.106 0.000 1.013 21 T HN 0.116 nan 8.240 nan 0.000 0.527 22 I N 1.168 121.762 120.570 0.040 0.000 2.194 22 I HA -0.189 3.980 4.170 -0.000 0.000 0.246 22 I C 2.824 178.963 176.117 0.037 0.000 1.093 22 I CA 1.755 63.065 61.300 0.018 0.000 1.355 22 I CB -1.850 36.151 38.000 0.002 0.000 1.046 22 I HN 0.915 nan 8.210 nan 0.000 0.413 23 S N 0.537 116.272 115.700 0.058 0.000 2.359 23 S HA -0.232 4.237 4.470 -0.000 0.000 0.224 23 S C 1.915 176.579 174.600 0.108 0.000 1.035 23 S CA 1.739 59.982 58.200 0.072 0.000 1.018 23 S CB -0.162 63.084 63.200 0.075 0.000 0.876 23 S HN 0.502 nan 8.310 nan 0.000 0.448 24 E N 0.467 120.762 120.200 0.157 0.000 2.077 24 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 24 E C 2.180 178.924 176.600 0.240 0.000 0.989 24 E CA 1.427 57.986 56.400 0.264 0.000 0.800 24 E CB -0.292 29.628 29.700 0.367 0.000 0.746 24 E HN 0.519 nan 8.360 nan 0.000 0.452 25 L N 0.839 122.112 121.223 0.083 0.000 2.056 25 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 25 L C 2.362 179.180 176.870 -0.085 0.000 1.078 25 L CA 1.229 55.994 54.840 -0.126 0.000 0.749 25 L CB -0.310 41.676 42.059 -0.121 0.000 0.901 25 L HN 0.021 nan 8.230 nan 0.000 0.433 26 K N 0.145 120.539 120.400 -0.009 0.000 2.148 26 K HA -0.198 4.122 4.320 -0.000 0.000 0.204 26 K C 2.118 178.734 176.600 0.027 0.000 1.050 26 K CA 0.938 57.224 56.287 -0.002 0.000 0.942 26 K CB -0.081 32.425 32.500 0.010 0.000 0.724 26 K HN 0.193 nan 8.250 nan 0.000 0.446 27 K N 1.235 121.681 120.400 0.077 0.000 2.063 27 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 27 K C 0.622 177.293 176.600 0.117 0.000 1.048 27 K CA 1.801 58.155 56.287 0.111 0.000 0.928 27 K CB 0.127 32.726 32.500 0.166 0.000 0.713 27 K HN 0.013 nan 8.250 nan 0.000 0.442 28 D N 0.202 120.683 120.400 0.136 0.000 2.368 28 D HA 0.086 4.726 4.640 -0.000 0.000 0.218 28 D C -0.267 176.030 176.300 -0.005 0.000 1.112 28 D CA 0.043 54.119 54.000 0.127 0.000 0.834 28 D CB 0.342 41.334 40.800 0.320 0.000 0.953 28 D HN 0.190 nan 8.370 nan 0.000 0.505 29 R N 0.020 120.500 120.500 -0.033 0.000 3.863 29 R HA -0.189 4.151 4.340 -0.000 0.000 0.313 29 R C 1.084 177.323 176.300 -0.103 0.000 1.202 29 R CA 0.043 56.108 56.100 -0.059 0.000 0.852 29 R CB -1.564 28.707 30.300 -0.048 0.000 1.292 29 R HN 0.203 nan 8.270 nan 0.000 0.519 30 I N 0.545 120.986 120.570 -0.216 0.000 2.194 30 I HA -0.202 3.968 4.170 -0.000 0.000 0.246 30 I C 1.466 177.420 176.117 -0.270 0.000 1.093 30 I CA 1.570 62.654 61.300 -0.359 0.000 1.355 30 I CB -0.481 37.137 38.000 -0.637 0.000 1.046 30 I HN 0.198 nan 8.210 nan 0.000 0.413 31 I N 2.891 123.375 120.570 -0.144 0.000 2.331 31 I HA 0.123 4.293 4.170 -0.000 0.000 0.292 31 I C -1.573 174.511 176.117 -0.055 0.000 0.998 31 I CA -1.215 60.043 61.300 -0.069 0.000 1.267 31 I CB 1.759 39.741 38.000 -0.031 0.000 1.386 31 I HN -0.066 nan 8.210 nan 0.000 0.476 32 P HA 0.065 nan 4.420 nan 0.000 0.268 32 P C 0.893 178.148 177.300 -0.075 0.000 1.329 32 P CA 0.394 63.459 63.100 -0.059 0.000 0.899 32 P CB 0.180 31.853 31.700 -0.046 0.000 1.378 33 H N 0.533 119.507 119.070 -0.160 0.000 2.357 33 H HA -0.043 4.512 4.556 -0.001 0.000 0.301 33 H C 1.478 176.680 175.328 -0.210 0.000 1.082 33 H CA 1.936 57.889 56.048 -0.158 0.000 1.342 33 H CB -0.245 29.432 29.762 -0.141 0.000 1.389 33 H HN -0.169 nan 8.280 nan 0.000 0.511 34 V N -0.965 118.729 119.914 -0.366 0.000 2.627 34 V HA 0.095 4.215 4.120 -0.000 0.000 0.239 34 V C -0.115 175.593 176.094 -0.644 0.000 1.077 34 V CA 0.350 62.292 62.300 -0.597 0.000 1.103 34 V CB 0.074 31.398 31.823 -0.832 0.000 0.802 34 V HN 0.074 nan 8.190 nan 0.000 0.482 35 F N 1.681 121.466 119.950 -0.274 0.000 2.411 35 F HA 0.476 5.003 4.527 -0.000 0.000 0.352 35 F C -1.546 174.084 175.800 -0.284 0.000 1.123 35 F CA -3.091 54.740 58.000 -0.281 0.000 1.044 35 F CB 0.674 39.512 39.000 -0.270 0.000 1.135 35 F HN -0.011 nan 8.300 nan 0.000 0.461 36 P HA -0.045 nan 4.420 nan 0.000 0.225 36 P C -0.668 176.564 177.300 -0.112 0.000 1.156 36 P CA 1.063 64.039 63.100 -0.206 0.000 0.787 36 P CB 0.223 31.726 31.700 -0.329 0.000 0.802 37 N N -1.450 117.201 118.700 -0.081 0.000 2.934 37 N HA 0.108 4.848 4.740 -0.000 0.000 0.253 37 N C -0.337 175.146 175.510 -0.045 0.000 1.466 37 N CA -0.749 52.270 53.050 -0.052 0.000 0.858 37 N CB -0.398 38.060 38.487 -0.048 0.000 1.459 37 N HN -0.347 nan 8.380 nan 0.000 0.532 38 D N -2.306 118.069 120.400 -0.043 0.000 2.338 38 D HA 0.042 4.682 4.640 -0.000 0.000 0.239 38 D C 0.341 176.604 176.300 -0.061 0.000 1.095 38 D CA 0.286 54.256 54.000 -0.051 0.000 0.888 38 D CB -0.789 39.990 40.800 -0.034 0.000 0.899 38 D HN 0.711 nan 8.370 nan 0.000 0.525 39 K N 0.829 121.194 120.400 -0.058 0.000 3.226 39 K HA 0.381 4.701 4.320 -0.000 0.000 0.268 39 K C 0.142 176.690 176.600 -0.086 0.000 1.217 39 K CA -0.395 55.859 56.287 -0.055 0.000 1.242 39 K CB -1.017 31.465 32.500 -0.030 0.000 1.389 39 K HN 0.490 nan 8.250 nan 0.000 0.406 40 I N -0.122 120.365 120.570 -0.138 0.000 2.441 40 I HA 0.393 4.563 4.170 -0.000 0.000 0.295 40 I C -1.375 174.639 176.117 -0.171 0.000 0.994 40 I CA -0.831 60.335 61.300 -0.222 0.000 1.144 40 I CB 2.231 39.955 38.000 -0.459 0.000 1.314 40 I HN 0.249 nan 8.210 nan 0.000 0.445 41 D N 7.708 128.019 120.400 -0.149 0.000 2.412 41 D HA 0.305 4.945 4.640 -0.000 0.000 0.276 41 D C -1.011 175.238 176.300 -0.086 0.000 1.196 41 D CA -0.299 53.643 54.000 -0.096 0.000 0.905 41 D CB 0.549 41.308 40.800 -0.068 0.000 1.081 41 D HN 0.371 nan 8.370 nan 0.000 0.502 42 L N 2.944 124.117 121.223 -0.084 0.000 2.410 42 L HA 0.269 4.609 4.340 -0.000 0.000 0.273 42 L C 0.950 177.815 176.870 -0.009 0.000 1.144 42 L CA -0.283 54.531 54.840 -0.042 0.000 0.863 42 L CB 0.518 42.568 42.059 -0.015 0.000 1.140 42 L HN 0.440 nan 8.230 nan 0.000 0.463 43 N N 1.317 120.018 118.700 0.001 0.000 2.143 43 N HA 0.115 4.855 4.740 -0.000 0.000 0.229 43 N C -0.827 174.692 175.510 0.015 0.000 1.294 43 N CA -0.167 52.888 53.050 0.009 0.000 0.883 43 N CB 0.728 39.217 38.487 0.003 0.000 1.148 43 N HN 0.224 nan 8.380 nan 0.000 0.511 44 V N 0.634 120.556 119.914 0.013 0.000 2.531 44 V HA 0.358 4.478 4.120 -0.000 0.000 0.301 44 V C -0.931 175.171 176.094 0.014 0.000 1.034 44 V CA -0.844 61.454 62.300 -0.002 0.000 0.865 44 V CB 1.772 33.558 31.823 -0.062 0.000 0.995 44 V HN 0.090 nan 8.190 nan 0.000 0.424 45 D N 2.968 123.339 120.400 -0.047 0.000 2.225 45 D HA 0.572 5.212 4.640 -0.000 0.000 0.249 45 D C -1.022 175.362 176.300 0.140 0.000 1.052 45 D CA -0.192 53.831 54.000 0.039 0.000 0.909 45 D CB 1.878 42.661 40.800 -0.029 0.000 1.186 45 D HN 0.348 nan 8.370 nan 0.000 0.431 46 L N 4.137 125.530 121.223 0.284 0.000 2.409 46 L HA 0.487 4.826 4.340 -0.000 0.000 0.272 46 L C -1.680 175.325 176.870 0.226 0.000 0.980 46 L CA -0.818 54.133 54.840 0.184 0.000 0.826 46 L CB 1.373 43.441 42.059 0.016 0.000 1.268 46 L HN 0.272 nan 8.230 nan 0.000 0.407 47 F N 6.401 126.337 119.950 -0.023 0.000 2.458 47 F HA 0.824 5.350 4.527 -0.000 0.000 0.336 47 F C -1.090 174.527 175.800 -0.305 0.000 1.114 47 F CA -0.640 57.243 58.000 -0.195 0.000 0.987 47 F CB 1.080 39.841 39.000 -0.399 0.000 1.130 47 F HN 0.337 nan 8.300 nan 0.000 0.458 48 I N 4.988 124.862 120.570 -1.159 0.000 2.500 48 I HA 0.258 4.428 4.170 -0.000 0.000 0.286 48 I C -0.883 174.537 176.117 -1.162 0.000 1.063 48 I CA -0.558 60.075 61.300 -1.111 0.000 1.062 48 I CB 2.044 39.425 38.000 -1.031 0.000 1.223 48 I HN 0.580 nan 8.210 nan 0.000 0.435 49 S N 4.953 120.050 115.700 -1.004 0.000 2.530 49 S HA 0.492 4.962 4.470 -0.000 0.000 0.322 49 S C 0.615 174.984 174.600 -0.384 0.000 1.085 49 S CA -0.404 57.461 58.200 -0.557 0.000 1.096 49 S CB 0.489 63.507 63.200 -0.303 0.000 0.988 49 S HN 0.467 nan 8.310 nan 0.000 0.466 50 F N 4.312 124.140 119.950 -0.204 0.000 2.084 50 F HA 0.164 4.691 4.527 -0.000 0.000 0.296 50 F C 1.357 177.091 175.800 -0.110 0.000 1.111 50 F CA 1.166 59.083 58.000 -0.138 0.000 1.224 50 F CB 0.104 39.054 39.000 -0.083 0.000 0.991 50 F HN 0.605 nan 8.300 nan 0.000 0.471 51 K N -1.887 118.578 120.400 0.108 0.000 2.617 51 K HA 0.672 4.992 4.320 -0.000 0.000 0.293 51 K C -1.073 175.553 176.600 0.042 0.000 1.034 51 K CA -0.970 55.347 56.287 0.049 0.000 0.884 51 K CB 1.040 33.568 32.500 0.046 0.000 1.541 51 K HN -0.167 nan 8.250 nan 0.000 0.409 52 A N 0.509 123.351 122.820 0.036 0.000 2.563 52 A HA 0.359 4.679 4.320 -0.000 0.000 0.256 52 A C 1.357 178.959 177.584 0.031 0.000 1.056 52 A CA 1.365 53.425 52.037 0.039 0.000 0.775 52 A CB -1.706 17.311 19.000 0.028 0.000 0.973 52 A HN 1.588 nan 8.150 nan 0.000 0.516 53 G N 2.004 110.826 108.800 0.037 0.000 2.199 53 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.254 53 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.254 53 G C 0.160 175.072 174.900 0.019 0.000 0.982 53 G CA 0.551 45.664 45.100 0.023 0.000 0.632 53 G HN 0.775 nan 8.290 nan 0.000 0.529 54 K N 1.693 122.112 120.400 0.030 0.000 2.419 54 K HA 0.532 4.852 4.320 -0.000 0.000 0.244 54 K C -0.020 176.615 176.600 0.059 0.000 1.045 54 K CA -0.113 56.201 56.287 0.044 0.000 1.004 54 K CB 1.142 33.676 32.500 0.058 0.000 1.376 54 K HN 0.635 nan 8.250 nan 0.000 0.460 55 E N 0.590 120.791 120.200 0.002 0.000 2.263 55 E HA 0.403 4.753 4.350 -0.000 0.000 0.264 55 E C -0.626 175.932 176.600 -0.070 0.000 0.923 55 E CA -1.222 55.117 56.400 -0.101 0.000 0.802 55 E CB 2.381 32.005 29.700 -0.127 0.000 1.228 55 E HN -0.004 nan 8.360 nan 0.000 0.417 56 V N 2.636 122.454 119.914 -0.160 0.000 2.368 56 V HA 0.193 4.312 4.120 -0.000 0.000 0.266 56 V C -0.365 175.645 176.094 -0.140 0.000 1.045 56 V CA -0.385 61.853 62.300 -0.103 0.000 0.899 56 V CB 0.341 32.078 31.823 -0.143 0.000 1.006 56 V HN 0.557 nan 8.190 nan 0.000 0.470 57 N N 3.339 121.945 118.700 -0.157 0.000 2.750 57 N HA 0.265 5.005 4.740 -0.000 0.000 0.253 57 N C -0.034 175.299 175.510 -0.296 0.000 1.408 57 N CA -0.498 52.433 53.050 -0.198 0.000 0.780 57 N CB -0.149 38.225 38.487 -0.188 0.000 1.191 57 N HN 0.790 nan 8.380 nan 0.000 0.511 58 H N 1.177 119.807 119.070 -0.732 0.000 2.677 58 H HA -0.187 4.369 4.556 -0.000 0.000 0.321 58 H C 0.909 175.366 175.328 -1.452 0.000 1.171 58 H CA 0.692 55.873 56.048 -1.445 0.000 1.139 58 H CB -1.028 28.404 29.762 -0.551 0.000 1.515 58 H HN 0.814 nan 8.280 nan 0.000 0.423 59 G N 0.493 108.403 108.800 -1.484 0.000 2.157 59 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.239 59 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.239 59 G C 0.237 175.019 174.900 -0.197 0.000 0.982 59 G CA 0.040 44.720 45.100 -0.699 0.000 0.650 59 G HN 0.808 nan 8.290 nan 0.000 0.527 60 N N 0.336 118.910 118.700 -0.211 0.000 2.395 60 N HA 0.234 4.974 4.740 -0.000 0.000 0.246 60 N C 0.270 175.759 175.510 -0.035 0.000 1.246 60 N CA 0.259 53.256 53.050 -0.088 0.000 0.879 60 N CB 1.291 39.725 38.487 -0.088 0.000 1.098 60 N HN 0.221 nan 8.380 nan 0.000 0.444 61 V N 2.163 122.072 119.914 -0.007 0.000 2.470 61 V HA 0.161 4.280 4.120 -0.000 0.000 0.276 61 V C 0.658 176.748 176.094 -0.007 0.000 1.040 61 V CA -0.361 61.943 62.300 0.008 0.000 1.008 61 V CB 0.111 31.942 31.823 0.013 0.000 0.990 61 V HN 0.485 nan 8.190 nan 0.000 0.477 62 L N 3.774 124.991 121.223 -0.010 0.000 2.334 62 L HA 0.510 4.850 4.340 -0.000 0.000 0.276 62 L C 0.148 176.983 176.870 -0.059 0.000 1.014 62 L CA -0.776 54.041 54.840 -0.038 0.000 0.815 62 L CB 1.784 43.812 42.059 -0.053 0.000 1.268 62 L HN 0.522 nan 8.230 nan 0.000 0.428 63 D N 1.908 122.267 120.400 -0.067 0.000 2.424 63 D HA -0.015 4.624 4.640 -0.000 0.000 0.244 63 D C 0.925 177.156 176.300 -0.115 0.000 1.134 63 D CA 0.322 54.278 54.000 -0.074 0.000 0.881 63 D CB 1.302 42.065 40.800 -0.062 0.000 1.191 63 D HN 0.501 nan 8.370 nan 0.000 0.445 64 I N 3.432 123.936 120.570 -0.109 0.000 2.530 64 I HA -0.283 3.887 4.170 -0.000 0.000 0.257 64 I C 1.988 178.023 176.117 -0.136 0.000 1.179 64 I CA 1.161 62.379 61.300 -0.137 0.000 1.440 64 I CB 0.136 38.068 38.000 -0.114 0.000 1.087 64 I HN 0.525 nan 8.210 nan 0.000 0.440 65 A N 0.247 123.005 122.820 -0.104 0.000 2.024 65 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 65 A C 2.171 179.697 177.584 -0.097 0.000 1.164 65 A CA 1.680 53.667 52.037 -0.083 0.000 0.643 65 A CB -1.168 17.796 19.000 -0.060 0.000 0.806 65 A HN 0.528 nan 8.150 nan 0.000 0.451 66 G N -1.509 107.206 108.800 -0.141 0.000 3.042 66 G HA2 0.196 4.156 3.960 -0.000 0.000 0.212 66 G HA3 0.196 4.156 3.960 -0.000 0.000 0.212 66 G C 1.060 175.814 174.900 -0.242 0.000 1.166 66 G CA 1.258 46.272 45.100 -0.143 0.000 0.767 66 G HN 0.703 nan 8.290 nan 0.000 0.546 67 T N -3.909 110.440 114.554 -0.343 0.000 3.084 67 T HA 0.290 4.639 4.350 -0.000 0.000 0.270 67 T C 2.031 176.671 174.700 -0.100 0.000 1.008 67 T CA 0.823 62.557 62.100 -0.609 0.000 0.900 67 T CB 0.896 69.183 68.868 -0.968 0.000 1.084 67 T HN 0.034 nan 8.240 nan 0.000 0.538 68 G N 1.383 110.174 108.800 -0.016 0.000 2.443 68 G HA2 0.152 4.112 3.960 -0.000 0.000 0.219 68 G HA3 0.152 4.112 3.960 -0.000 0.000 0.219 68 G C 0.533 175.549 174.900 0.193 0.000 1.131 68 G CA 0.099 45.252 45.100 0.088 0.000 0.775 68 G HN 0.551 nan 8.290 nan 0.000 0.547 69 S N -1.249 114.503 115.700 0.086 0.000 2.638 69 S HA 0.466 4.935 4.470 -0.000 0.000 0.298 69 S C -0.189 174.095 174.600 -0.526 0.000 1.111 69 S CA -0.642 57.503 58.200 -0.092 0.000 1.027 69 S CB 2.550 65.701 63.200 -0.083 0.000 1.064 69 S HN 0.126 nan 8.310 nan 0.000 0.525 70 V N 3.434 122.700 119.914 -1.080 0.000 2.814 70 V HA 0.097 4.217 4.120 -0.000 0.000 0.307 70 V C -2.282 173.388 176.094 -0.708 0.000 1.089 70 V CA -1.323 60.052 62.300 -1.542 0.000 1.212 70 V CB 0.251 31.370 31.823 -1.172 0.000 0.912 70 V HN 0.642 nan 8.190 nan 0.000 0.497 71 P HA 0.070 nan 4.420 nan 0.000 0.261 71 P C 0.388 177.502 177.300 -0.309 0.000 1.173 71 P CA 0.401 63.176 63.100 -0.542 0.000 0.760 71 P CB 0.294 31.567 31.700 -0.710 0.000 0.783 72 R N 1.780 122.155 120.500 -0.207 0.000 2.120 72 R HA -0.030 4.310 4.340 -0.000 0.000 0.234 72 R C 0.762 177.007 176.300 -0.091 0.000 1.123 72 R CA 1.072 57.102 56.100 -0.116 0.000 0.975 72 R CB -0.026 30.239 30.300 -0.060 0.000 0.866 72 R HN 0.538 nan 8.270 nan 0.000 0.446 73 N N -0.053 118.568 118.700 -0.133 0.000 2.369 73 N HA 0.281 5.021 4.740 -0.000 0.000 0.287 73 N C -1.688 173.720 175.510 -0.169 0.000 1.067 73 N CA -0.352 52.655 53.050 -0.073 0.000 0.888 73 N CB 1.718 40.228 38.487 0.039 0.000 1.616 73 N HN -0.108 nan 8.380 nan 0.000 0.482 74 I N 2.310 122.813 120.570 -0.113 0.000 2.533 74 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 74 I C -0.507 175.532 176.117 -0.129 0.000 1.056 74 I CA -0.633 60.539 61.300 -0.213 0.000 1.057 74 I CB 2.176 40.018 38.000 -0.263 0.000 1.240 74 I HN 0.201 nan 8.210 nan 0.000 0.423 75 K N 5.446 125.786 120.400 -0.100 0.000 2.371 75 K HA 0.648 4.968 4.320 -0.000 0.000 0.251 75 K C -1.524 175.085 176.600 0.017 0.000 0.934 75 K CA -0.641 55.656 56.287 0.017 0.000 0.798 75 K CB 2.514 35.017 32.500 0.004 0.000 1.204 75 K HN 0.235 nan 8.250 nan 0.000 0.427 76 F N 0.678 120.829 119.950 0.336 0.000 2.443 76 F HA 0.118 4.645 4.527 -0.000 0.000 0.335 76 F C 1.612 177.467 175.800 0.092 0.000 1.104 76 F CA -0.617 57.507 58.000 0.208 0.000 1.013 76 F CB 1.930 41.030 39.000 0.167 0.000 1.136 76 F HN 0.640 nan 8.300 nan 0.000 0.470 77 S N -0.048 115.502 115.700 -0.251 0.000 2.474 77 S HA 0.044 4.514 4.470 -0.000 0.000 0.235 77 S C 0.208 174.711 174.600 -0.161 0.000 0.997 77 S CA 0.602 58.365 58.200 -0.730 0.000 0.949 77 S CB -0.258 62.283 63.200 -1.098 0.000 0.766 77 S HN 0.586 nan 8.310 nan 0.000 0.517 78 E N 0.711 120.950 120.200 0.064 0.000 2.383 78 E HA 0.410 4.760 4.350 -0.000 0.000 0.275 78 E C -1.146 175.604 176.600 0.250 0.000 0.918 78 E CA -0.590 55.886 56.400 0.127 0.000 0.764 78 E CB 1.521 31.285 29.700 0.108 0.000 1.252 78 E HN 0.395 nan 8.360 nan 0.000 0.449 79 E N 2.102 122.369 120.200 0.112 0.000 2.392 79 E HA 0.211 4.561 4.350 -0.000 0.000 0.259 79 E C -1.988 174.502 176.600 -0.182 0.000 1.108 79 E CA -1.475 54.907 56.400 -0.031 0.000 0.916 79 E CB 0.234 29.893 29.700 -0.069 0.000 0.989 79 E HN 0.159 nan 8.360 nan 0.000 0.432 80 P HA 0.105 nan 4.420 nan 0.000 0.272 80 P C -2.531 174.618 177.300 -0.252 0.000 1.240 80 P CA -1.204 61.469 63.100 -0.712 0.000 0.791 80 P CB -0.399 30.674 31.700 -1.046 0.000 0.978 81 P HA 0.046 nan 4.420 nan 0.000 0.268 81 P C -0.528 176.792 177.300 0.034 0.000 1.208 81 P CA 0.428 63.500 63.100 -0.047 0.000 0.777 81 P CB -0.050 31.591 31.700 -0.098 0.000 0.875 82 D N 1.046 121.467 120.400 0.034 0.000 2.533 82 D HA 0.259 4.899 4.640 -0.000 0.000 0.236 82 D C 1.593 177.951 176.300 0.097 0.000 1.137 82 D CA 2.062 56.082 54.000 0.033 0.000 0.867 82 D CB -0.257 40.554 40.800 0.017 0.000 1.170 82 D HN 0.660 nan 8.370 nan 0.000 0.474 83 G N 0.964 109.764 108.800 0.001 0.000 2.175 83 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 83 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 83 G C -0.123 174.594 174.900 -0.304 0.000 0.982 83 G CA -0.022 45.005 45.100 -0.120 0.000 0.641 83 G HN 0.471 nan 8.290 nan 0.000 0.527 84 Y N -0.659 119.571 120.300 -0.116 0.000 2.562 84 Y HA 0.692 5.242 4.550 -0.000 0.000 0.343 84 Y C 0.687 176.459 175.900 -0.213 0.000 1.025 84 Y CA -0.870 57.149 58.100 -0.134 0.000 1.082 84 Y CB 1.946 40.334 38.460 -0.119 0.000 1.264 84 Y HN 0.252 nan 8.280 nan 0.000 0.478 85 C N 1.612 120.889 119.300 -0.037 0.000 2.614 85 C HA 0.562 5.022 4.460 -0.000 0.000 0.320 85 C C -0.810 174.119 174.990 -0.101 0.000 1.200 85 C CA -1.186 57.734 59.018 -0.164 0.000 1.700 85 C CB 0.724 28.406 27.740 -0.098 0.000 2.275 85 C HN 0.505 nan 8.230 nan 0.000 0.492 86 F N 1.463 121.337 119.950 -0.126 0.000 2.399 86 F HA 0.482 5.009 4.527 -0.000 0.000 0.342 86 F C 0.447 176.177 175.800 -0.117 0.000 1.106 86 F CA -0.534 57.374 58.000 -0.153 0.000 1.196 86 F CB 0.476 39.240 39.000 -0.392 0.000 1.163 86 F HN 0.142 nan 8.300 nan 0.000 0.547 87 V N 4.888 124.897 119.914 0.159 0.000 2.459 87 V HA 0.405 4.524 4.120 -0.000 0.000 0.295 87 V C -0.438 175.654 176.094 -0.002 0.000 1.029 87 V CA -0.894 61.393 62.300 -0.021 0.000 0.874 87 V CB 1.849 33.630 31.823 -0.071 0.000 0.985 87 V HN 0.631 nan 8.190 nan 0.000 0.438 88 L N 5.244 126.375 121.223 -0.153 0.000 2.296 88 L HA 0.691 5.030 4.340 -0.000 0.000 0.286 88 L C -1.414 175.281 176.870 -0.291 0.000 1.023 88 L CA -0.206 54.588 54.840 -0.077 0.000 0.812 88 L CB 1.121 43.116 42.059 -0.106 0.000 1.223 88 L HN 0.516 nan 8.230 nan 0.000 0.421 89 F N 5.069 125.024 119.950 0.008 0.000 2.495 89 F HA 0.500 5.027 4.527 -0.000 0.000 0.327 89 F C 0.151 175.986 175.800 0.057 0.000 1.103 89 F CA -0.534 57.478 58.000 0.020 0.000 0.949 89 F CB 2.009 41.049 39.000 0.067 0.000 1.142 89 F HN 0.377 nan 8.300 nan 0.000 0.457 90 M N 4.421 124.181 119.600 0.266 0.000 2.227 90 M HA 0.726 5.206 4.480 -0.000 0.000 0.335 90 M C -1.887 174.521 176.300 0.181 0.000 1.053 90 M CA -0.506 54.823 55.300 0.047 0.000 0.973 90 M CB 1.109 33.748 32.600 0.065 0.000 1.623 90 M HN 0.409 nan 8.290 nan 0.000 0.434 91 V N 3.242 123.222 119.914 0.109 0.000 2.841 91 V HA 0.358 4.478 4.120 -0.000 0.000 0.310 91 V C -1.078 175.144 176.094 0.212 0.000 1.090 91 V CA -0.872 61.566 62.300 0.231 0.000 0.930 91 V CB 2.155 34.088 31.823 0.182 0.000 1.014 91 V HN 0.753 nan 8.190 nan 0.000 0.425 92 D N 5.730 126.341 120.400 0.351 0.000 2.396 92 D HA 0.371 5.011 4.640 -0.000 0.000 0.225 92 D C -1.725 174.765 176.300 0.316 0.000 1.121 92 D CA -2.113 52.079 54.000 0.320 0.000 0.853 92 D CB 2.109 43.163 40.800 0.423 0.000 1.043 92 D HN 0.280 nan 8.370 nan 0.000 0.500 93 P HA 0.156 nan 4.420 nan 0.000 0.257 93 P C -0.446 177.031 177.300 0.296 0.000 1.281 93 P CA 0.097 63.339 63.100 0.238 0.000 0.826 93 P CB 0.567 32.379 31.700 0.187 0.000 1.237 94 D N -0.374 120.140 120.400 0.191 0.000 3.008 94 D HA 0.099 4.739 4.640 -0.000 0.000 0.312 94 D C -0.776 175.485 176.300 -0.065 0.000 1.361 94 D CA -0.373 53.597 54.000 -0.049 0.000 0.858 94 D CB -0.103 40.499 40.800 -0.330 0.000 1.098 94 D HN 0.166 nan 8.370 nan 0.000 0.482 95 Y N 1.935 122.251 120.300 0.026 0.000 2.331 95 Y HA 0.326 4.876 4.550 -0.000 0.000 0.338 95 Y C -1.837 174.062 175.900 -0.001 0.000 0.992 95 Y CA -2.267 55.857 58.100 0.039 0.000 1.121 95 Y CB 1.909 40.412 38.460 0.072 0.000 1.184 95 Y HN -0.149 nan 8.280 nan 0.000 0.469 96 P HA 0.023 nan 4.420 nan 0.000 0.227 96 P C -0.245 177.095 177.300 0.066 0.000 1.161 96 P CA 0.674 63.460 63.100 -0.522 0.000 0.788 96 P CB 0.760 32.222 31.700 -0.397 0.000 0.822 97 S N -1.061 114.592 115.700 -0.079 0.000 2.540 97 S HA 0.447 4.917 4.470 -0.000 0.000 0.275 97 S C 0.743 175.209 174.600 -0.223 0.000 1.123 97 S CA -0.641 57.505 58.200 -0.090 0.000 0.907 97 S CB 1.764 64.949 63.200 -0.025 0.000 1.081 97 S HN -0.255 nan 8.310 nan 0.000 0.476 98 R N 3.005 123.320 120.500 -0.308 0.000 2.152 98 R HA 0.173 4.513 4.340 -0.000 0.000 0.232 98 R C 1.237 177.449 176.300 -0.147 0.000 1.117 98 R CA 1.746 57.705 56.100 -0.236 0.000 0.981 98 R CB -0.574 29.629 30.300 -0.162 0.000 0.870 98 R HN 0.749 nan 8.270 nan 0.000 0.451 99 L N -0.134 121.032 121.223 -0.096 0.000 2.567 99 L HA 0.243 4.583 4.340 -0.000 0.000 0.225 99 L C 0.254 177.085 176.870 -0.065 0.000 1.119 99 L CA -0.116 54.685 54.840 -0.065 0.000 0.871 99 L CB -0.019 42.020 42.059 -0.034 0.000 1.036 99 L HN -0.044 nan 8.230 nan 0.000 0.459 100 R N 0.501 120.954 120.500 -0.078 0.000 2.670 100 R HA 0.315 4.655 4.340 -0.000 0.000 0.289 100 R C -1.771 174.481 176.300 -0.080 0.000 0.965 100 R CA -1.917 54.139 56.100 -0.072 0.000 0.899 100 R CB 1.082 31.340 30.300 -0.071 0.000 1.173 100 R HN -0.252 nan 8.270 nan 0.000 0.456 101 P HA -0.082 nan 4.420 nan 0.000 0.233 101 P C 0.337 177.597 177.300 -0.067 0.000 1.167 101 P CA 0.760 63.825 63.100 -0.058 0.000 0.770 101 P CB 0.261 31.932 31.700 -0.049 0.000 0.837 102 D N 0.162 120.504 120.400 -0.098 0.000 2.378 102 D HA -0.007 4.633 4.640 -0.000 0.000 0.227 102 D C 1.009 177.202 176.300 -0.179 0.000 1.012 102 D CA -0.118 53.791 54.000 -0.151 0.000 0.905 102 D CB -1.152 39.545 40.800 -0.171 0.000 0.895 102 D HN -0.011 nan 8.370 nan 0.000 0.532 103 G N 0.336 109.077 108.800 -0.099 0.000 2.272 103 G HA2 0.214 4.174 3.960 -0.000 0.000 0.247 103 G HA3 0.214 4.174 3.960 -0.000 0.000 0.247 103 G C -0.139 174.749 174.900 -0.020 0.000 1.272 103 G CA -0.194 44.877 45.100 -0.048 0.000 0.921 103 G HN 0.173 nan 8.290 nan 0.000 0.495 104 K N 1.451 121.836 120.400 -0.026 0.000 2.372 104 K HA 0.314 4.634 4.320 -0.000 0.000 0.251 104 K C -0.425 176.328 176.600 0.255 0.000 1.055 104 K CA -0.853 55.417 56.287 -0.027 0.000 0.879 104 K CB 2.229 34.441 32.500 -0.481 0.000 1.384 104 K HN 0.539 nan 8.250 nan 0.000 0.465 105 E N 0.983 121.412 120.200 0.382 0.000 2.283 105 E HA 0.117 4.467 4.350 -0.000 0.000 0.278 105 E C -1.460 175.429 176.600 0.481 0.000 1.027 105 E CA -0.222 56.430 56.400 0.420 0.000 0.843 105 E CB 0.841 30.748 29.700 0.345 0.000 1.062 105 E HN 0.311 nan 8.360 nan 0.000 0.401 106 Y N 3.429 123.856 120.300 0.211 0.000 2.328 106 Y HA 0.342 4.891 4.550 -0.001 0.000 0.336 106 Y C -0.697 175.260 175.900 0.095 0.000 0.960 106 Y CA -0.703 57.391 58.100 -0.011 0.000 1.134 106 Y CB 0.682 38.861 38.460 -0.467 0.000 1.166 106 Y HN 0.431 nan 8.280 nan 0.000 0.464 107 I N 6.447 127.002 120.570 -0.026 0.000 2.371 107 I HA 0.089 4.258 4.170 -0.000 0.000 0.290 107 I C 0.695 176.846 176.117 0.056 0.000 1.028 107 I CA -0.103 61.271 61.300 0.123 0.000 1.345 107 I CB 0.896 38.963 38.000 0.112 0.000 1.407 107 I HN 0.797 nan 8.210 nan 0.000 0.501 108 H N 4.563 123.741 119.070 0.179 0.000 2.595 108 H HA 0.073 4.628 4.556 -0.000 0.000 0.265 108 H C -0.764 174.682 175.328 0.197 0.000 0.953 108 H CA 0.411 56.533 56.048 0.123 0.000 1.197 108 H CB 1.010 30.771 29.762 -0.003 0.000 1.438 108 H HN 0.621 nan 8.280 nan 0.000 0.531 109 W N 0.744 122.119 121.300 0.125 0.000 4.071 109 W HA 0.346 5.006 4.660 -0.001 0.000 0.274 109 W C -2.345 174.226 176.519 0.086 0.000 1.278 109 W CA -0.894 56.530 57.345 0.133 0.000 1.258 109 W CB 0.363 29.973 29.460 0.249 0.000 1.236 109 W HN -0.372 nan 8.180 nan 0.000 0.530 110 V N 6.186 126.079 119.914 -0.035 0.000 2.569 110 V HA 0.652 4.772 4.120 -0.000 0.000 0.301 110 V C -0.870 174.984 176.094 -0.398 0.000 1.044 110 V CA -0.973 61.102 62.300 -0.376 0.000 0.874 110 V CB 1.570 33.184 31.823 -0.349 0.000 1.002 110 V HN 0.302 nan 8.190 nan 0.000 0.424 111 V N 3.353 122.933 119.914 -0.557 0.000 2.487 111 V HA 0.709 4.829 4.120 -0.000 0.000 0.298 111 V C 0.063 176.004 176.094 -0.255 0.000 1.028 111 V CA -0.212 61.883 62.300 -0.342 0.000 0.860 111 V CB 1.854 33.456 31.823 -0.368 0.000 0.991 111 V HN 0.863 nan 8.190 nan 0.000 0.427 112 S N 2.738 118.347 115.700 -0.151 0.000 2.798 112 S HA 0.790 5.260 4.470 -0.000 0.000 0.312 112 S C 0.962 175.525 174.600 -0.061 0.000 1.122 112 S CA 0.454 58.588 58.200 -0.108 0.000 0.949 112 S CB 1.488 64.626 63.200 -0.105 0.000 1.235 112 S HN 2.180 nan 8.310 nan 0.000 0.552 113 G N 0.722 109.488 108.800 -0.056 0.000 2.153 113 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.252 113 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.252 113 G C -0.005 174.858 174.900 -0.062 0.000 0.994 113 G CA 0.400 45.467 45.100 -0.055 0.000 0.698 113 G HN 0.699 nan 8.290 nan 0.000 0.521 114 I N 0.177 120.704 120.570 -0.071 0.000 2.421 114 I HA 0.219 4.388 4.170 -0.000 0.000 0.291 114 I C 1.362 177.353 176.117 -0.210 0.000 1.089 114 I CA 0.305 61.550 61.300 -0.091 0.000 1.354 114 I CB 0.999 38.960 38.000 -0.065 0.000 1.413 114 I HN 0.069 nan 8.210 nan 0.000 0.513 115 K N 3.025 123.329 120.400 -0.160 0.000 2.391 115 K HA 0.108 4.427 4.320 -0.000 0.000 0.197 115 K C 0.579 177.087 176.600 -0.154 0.000 1.087 115 K CA 0.251 56.416 56.287 -0.203 0.000 1.012 115 K CB 0.634 33.054 32.500 -0.134 0.000 0.925 115 K HN 0.754 nan 8.250 nan 0.000 0.547 116 T N -2.275 112.241 114.554 -0.063 0.000 2.940 116 T HA 0.335 4.685 4.350 -0.000 0.000 0.288 116 T C 0.539 175.314 174.700 0.124 0.000 1.045 116 T CA -0.912 61.198 62.100 0.017 0.000 1.018 116 T CB 1.904 70.793 68.868 0.035 0.000 1.151 116 T HN -0.181 nan 8.240 nan 0.000 0.529 117 K N -0.317 120.199 120.400 0.194 0.000 2.426 117 K HA 0.179 4.499 4.320 -0.000 0.000 0.193 117 K C 0.532 177.392 176.600 0.433 0.000 1.028 117 K CA 0.343 56.852 56.287 0.369 0.000 1.047 117 K CB 0.309 32.981 32.500 0.286 0.000 0.821 117 K HN 0.648 nan 8.250 nan 0.000 0.513 118 E N 1.148 121.519 120.200 0.285 0.000 2.234 118 E HA 0.299 4.649 4.350 -0.000 0.000 0.266 118 E C -1.419 175.301 176.600 0.200 0.000 0.877 118 E CA -0.481 56.037 56.400 0.196 0.000 0.758 118 E CB 1.268 31.020 29.700 0.086 0.000 1.170 118 E HN -0.011 nan 8.360 nan 0.000 0.415 119 L N 5.726 127.056 121.223 0.179 0.000 2.305 119 L HA 0.511 4.850 4.340 -0.000 0.000 0.284 119 L C -0.457 176.471 176.870 0.096 0.000 1.013 119 L CA -0.689 54.253 54.840 0.170 0.000 0.819 119 L CB 1.370 43.571 42.059 0.236 0.000 1.227 119 L HN 0.519 nan 8.230 nan 0.000 0.417 120 I N 4.335 124.955 120.570 0.082 0.000 2.330 120 I HA 0.205 4.374 4.170 -0.000 0.000 0.289 120 I C 0.173 176.310 176.117 0.034 0.000 1.001 120 I CA -0.721 60.603 61.300 0.040 0.000 1.193 120 I CB 1.152 39.171 38.000 0.032 0.000 1.345 120 I HN 0.620 nan 8.210 nan 0.000 0.461 121 K N 4.879 125.274 120.400 -0.008 0.000 3.156 121 K HA -0.249 4.070 4.320 -0.000 0.000 0.266 121 K C 0.892 177.486 176.600 -0.010 0.000 0.966 121 K CA 0.628 56.886 56.287 -0.047 0.000 0.719 121 K CB -1.481 30.995 32.500 -0.039 0.000 1.333 121 K HN 1.214 nan 8.250 nan 0.000 0.468 122 G N -0.859 107.988 108.800 0.078 0.000 2.176 122 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.253 122 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.253 122 G C 0.148 175.267 174.900 0.365 0.000 0.979 122 G CA 0.773 46.056 45.100 0.306 0.000 0.641 122 G HN 0.912 nan 8.290 nan 0.000 0.530 123 T N -2.662 112.019 114.554 0.212 0.000 2.865 123 T HA 0.779 5.129 4.350 -0.000 0.000 0.294 123 T C -0.771 174.010 174.700 0.136 0.000 1.119 123 T CA 0.267 62.473 62.100 0.175 0.000 1.007 123 T CB 2.504 71.451 68.868 0.131 0.000 1.225 123 T HN 1.410 nan 8.240 nan 0.000 0.515 124 Q N -0.303 119.564 119.800 0.112 0.000 2.534 124 Q HA 0.511 4.851 4.340 -0.000 0.000 0.290 124 Q C -1.395 174.642 176.000 0.062 0.000 0.991 124 Q CA -1.317 54.538 55.803 0.087 0.000 0.783 124 Q CB 1.517 30.316 28.738 0.102 0.000 1.470 124 Q HN 0.636 nan 8.270 nan 0.000 0.406 125 K N 1.207 121.635 120.400 0.046 0.000 2.511 125 K HA -0.039 4.281 4.320 -0.000 0.000 0.280 125 K C -0.312 176.301 176.600 0.022 0.000 1.008 125 K CA 0.963 57.268 56.287 0.031 0.000 1.050 125 K CB 0.035 32.548 32.500 0.022 0.000 0.889 125 K HN 0.762 nan 8.250 nan 0.000 0.484 126 N N -0.594 118.116 118.700 0.017 0.000 2.965 126 N HA -0.193 4.547 4.740 -0.000 0.000 0.232 126 N C 0.203 175.717 175.510 0.005 0.000 0.913 126 N CA 1.298 54.351 53.050 0.005 0.000 0.981 126 N CB -2.335 36.147 38.487 -0.008 0.000 1.077 126 N HN 0.773 nan 8.380 nan 0.000 0.589 127 C N -0.172 119.142 119.300 0.022 0.000 2.700 127 C HA 0.587 5.047 4.460 -0.000 0.000 0.397 127 C C 1.019 176.023 174.990 0.023 0.000 1.301 127 C CA -0.768 58.264 59.018 0.023 0.000 2.219 127 C CB 0.669 28.441 27.740 0.054 0.000 2.699 127 C HN 0.146 nan 8.230 nan 0.000 0.669 128 V N 3.408 123.327 119.914 0.009 0.000 2.376 128 V HA 0.323 4.443 4.120 -0.000 0.000 0.287 128 V C 0.325 176.427 176.094 0.015 0.000 1.015 128 V CA 0.006 62.313 62.300 0.011 0.000 0.834 128 V CB 1.514 33.331 31.823 -0.009 0.000 1.001 128 V HN 1.046 nan 8.190 nan 0.000 0.428 129 T N 6.602 121.192 114.554 0.059 0.000 2.739 129 T HA 0.387 4.737 4.350 -0.000 0.000 0.298 129 T C 1.362 176.104 174.700 0.069 0.000 0.929 129 T CA 0.047 62.206 62.100 0.098 0.000 1.014 129 T CB 0.423 69.410 68.868 0.198 0.000 0.914 129 T HN 0.439 nan 8.240 nan 0.000 0.509 130 I N 2.505 123.086 120.570 0.018 0.000 2.277 130 I HA 0.111 4.280 4.170 -0.000 0.000 0.243 130 I C 0.545 176.693 176.117 0.052 0.000 1.094 130 I CA 1.000 62.306 61.300 0.011 0.000 1.393 130 I CB 0.116 38.086 38.000 -0.051 0.000 1.078 130 I HN 0.346 nan 8.210 nan 0.000 0.417 131 L N 2.674 123.940 121.223 0.072 0.000 2.349 131 L HA 0.419 4.758 4.340 -0.000 0.000 0.278 131 L C -2.461 174.576 176.870 0.278 0.000 0.996 131 L CA -1.968 52.949 54.840 0.127 0.000 0.825 131 L CB 1.791 43.892 42.059 0.070 0.000 1.243 131 L HN -0.166 nan 8.230 nan 0.000 0.412 132 P HA -0.044 nan 4.420 nan 0.000 0.272 132 P C -0.961 176.520 177.300 0.301 0.000 1.230 132 P CA -0.258 63.023 63.100 0.301 0.000 0.788 132 P CB 0.649 32.459 31.700 0.183 0.000 0.949 133 Y N 1.905 122.215 120.300 0.016 0.000 2.632 133 Y HA 0.203 4.753 4.550 -0.000 0.000 0.329 133 Y C -0.447 175.452 175.900 -0.003 0.000 1.174 133 Y CA 0.561 58.538 58.100 -0.206 0.000 1.469 133 Y CB 0.266 38.306 38.460 -0.700 0.000 1.242 133 Y HN 0.046 nan 8.280 nan 0.000 0.540 134 V N 6.784 126.442 119.914 -0.426 0.000 2.588 134 V HA 0.470 4.590 4.120 -0.000 0.000 0.304 134 V C 0.564 176.408 176.094 -0.417 0.000 1.042 134 V CA -0.653 61.519 62.300 -0.214 0.000 0.877 134 V CB 1.463 33.275 31.823 -0.019 0.000 0.996 134 V HN 1.059 nan 8.190 nan 0.000 0.425 135 G N 4.475 113.184 108.800 -0.152 0.000 2.690 135 G HA2 0.259 4.219 3.960 -0.000 0.000 0.239 135 G HA3 0.259 4.219 3.960 -0.000 0.000 0.239 135 G C -1.479 173.397 174.900 -0.039 0.000 1.233 135 G CA -0.616 44.459 45.100 -0.043 0.000 0.847 135 G HN 0.611 nan 8.290 nan 0.000 0.588 136 P HA -0.134 nan 4.420 nan 0.000 0.216 136 P C 0.973 178.270 177.300 -0.006 0.000 1.154 136 P CA 1.735 64.674 63.100 -0.269 0.000 0.865 136 P CB 0.002 31.579 31.700 -0.205 0.000 0.789 137 S N -2.081 113.621 115.700 0.004 0.000 3.628 137 S HA -0.189 4.281 4.470 -0.000 0.000 0.373 137 S C 0.302 174.941 174.600 0.066 0.000 0.968 137 S CA 0.161 58.382 58.200 0.035 0.000 1.215 137 S CB -2.471 60.766 63.200 0.063 0.000 0.912 137 S HN 0.231 nan 8.310 nan 0.000 0.495 138 I N 1.228 121.760 120.570 -0.064 0.000 2.395 138 I HA 0.187 4.357 4.170 -0.000 0.000 0.289 138 I C 0.665 176.615 176.117 -0.279 0.000 1.023 138 I CA -0.301 60.896 61.300 -0.173 0.000 1.350 138 I CB 0.957 38.718 38.000 -0.399 0.000 1.409 138 I HN 0.177 nan 8.210 nan 0.000 0.507 139 K N 7.230 127.321 120.400 -0.515 0.000 2.379 139 K HA 0.146 4.466 4.320 -0.000 0.000 0.284 139 K C -0.232 176.202 176.600 -0.275 0.000 1.044 139 K CA -0.431 55.494 56.287 -0.604 0.000 0.974 139 K CB 0.540 32.404 32.500 -1.059 0.000 0.962 139 K HN 0.428 nan 8.250 nan 0.000 0.474 140 K N 2.209 122.487 120.400 -0.204 0.000 2.527 140 K HA -0.038 4.281 4.320 -0.000 0.000 0.278 140 K C 0.658 177.209 176.600 -0.080 0.000 0.981 140 K CA 1.102 57.319 56.287 -0.118 0.000 1.009 140 K CB 0.257 32.699 32.500 -0.096 0.000 0.895 140 K HN 0.965 nan 8.250 nan 0.000 0.493 141 G N 1.704 110.480 108.800 -0.039 0.000 2.160 141 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 141 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 141 G C 0.331 175.239 174.900 0.013 0.000 1.022 141 G CA 0.582 45.673 45.100 -0.015 0.000 0.741 141 G HN 0.704 nan 8.290 nan 0.000 0.508 142 T N -2.438 112.153 114.554 0.062 0.000 3.331 142 T HA 0.634 4.984 4.350 -0.000 0.000 0.282 142 T C 1.509 176.318 174.700 0.181 0.000 1.010 142 T CA 0.935 63.118 62.100 0.138 0.000 0.928 142 T CB 0.754 69.775 68.868 0.254 0.000 1.154 142 T HN 2.300 nan 8.240 nan 0.000 0.516 143 G N 1.821 110.691 108.800 0.117 0.000 2.750 143 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.228 143 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.228 143 G C -0.608 174.411 174.900 0.197 0.000 1.367 143 G CA -0.621 44.541 45.100 0.102 0.000 0.871 143 G HN 0.674 nan 8.290 nan 0.000 0.560 144 L N 1.766 123.074 121.223 0.141 0.000 2.312 144 L HA 0.279 4.618 4.340 -0.000 0.000 0.287 144 L C 1.077 178.079 176.870 0.220 0.000 1.091 144 L CA -0.512 54.430 54.840 0.170 0.000 0.846 144 L CB 0.159 42.286 42.059 0.113 0.000 1.219 144 L HN 0.492 nan 8.230 nan 0.000 0.439 145 H N 4.024 123.141 119.070 0.077 0.000 2.764 145 H HA 0.134 4.690 4.556 -0.000 0.000 0.341 145 H C 0.093 175.503 175.328 0.136 0.000 1.072 145 H CA -0.362 55.748 56.048 0.103 0.000 1.444 145 H CB 0.942 30.772 29.762 0.113 0.000 1.458 145 H HN 0.443 nan 8.280 nan 0.000 0.572 146 R N 3.246 123.893 120.500 0.246 0.000 3.657 146 R HA 0.123 4.463 4.340 -0.000 0.000 0.220 146 R C -0.168 176.308 176.300 0.293 0.000 1.548 146 R CA -0.531 55.747 56.100 0.297 0.000 1.465 146 R CB -0.137 30.302 30.300 0.232 0.000 1.330 146 R HN 0.388 nan 8.270 nan 0.000 0.707 147 I N 1.563 122.292 120.570 0.265 0.000 2.742 147 I HA -0.072 4.097 4.170 -0.000 0.000 0.287 147 I C 0.498 176.728 176.117 0.189 0.000 1.186 147 I CA 0.832 62.235 61.300 0.172 0.000 1.417 147 I CB 0.315 38.390 38.000 0.126 0.000 1.377 147 I HN 0.313 nan 8.210 nan 0.000 0.556 148 S N 7.093 122.827 115.700 0.057 0.000 2.482 148 S HA 0.642 5.112 4.470 -0.000 0.000 0.303 148 S C -0.630 173.889 174.600 -0.135 0.000 1.091 148 S CA -0.419 57.824 58.200 0.073 0.000 1.057 148 S CB 1.341 64.678 63.200 0.228 0.000 1.031 148 S HN 0.263 nan 8.310 nan 0.000 0.485 149 F N 2.559 122.530 119.950 0.035 0.000 2.403 149 F HA 0.550 5.077 4.527 -0.000 0.000 0.355 149 F C -0.078 175.824 175.800 0.170 0.000 1.119 149 F CA -0.581 57.492 58.000 0.122 0.000 1.007 149 F CB 0.809 39.847 39.000 0.064 0.000 1.194 149 F HN 0.308 nan 8.300 nan 0.000 0.443 150 I N 5.143 125.982 120.570 0.449 0.000 2.406 150 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 150 I C -0.810 175.586 176.117 0.465 0.000 0.999 150 I CA -0.794 60.815 61.300 0.516 0.000 1.124 150 I CB 1.537 39.798 38.000 0.435 0.000 1.289 150 I HN 0.290 nan 8.210 nan 0.000 0.441 151 I N 5.130 125.916 120.570 0.359 0.000 2.377 151 I HA 0.420 4.589 4.170 -0.000 0.000 0.293 151 I C 0.341 176.591 176.117 0.221 0.000 0.987 151 I CA -0.278 61.171 61.300 0.249 0.000 1.185 151 I CB 1.339 39.382 38.000 0.073 0.000 1.341 151 I HN 0.626 nan 8.210 nan 0.000 0.455 152 S N 6.612 122.475 115.700 0.271 0.000 2.671 152 S HA 0.816 5.285 4.470 -0.000 0.000 0.299 152 S C -0.827 173.929 174.600 0.260 0.000 1.116 152 S CA -0.890 57.453 58.200 0.239 0.000 0.912 152 S CB 2.283 65.651 63.200 0.280 0.000 1.130 152 S HN 0.448 nan 8.310 nan 0.000 0.501 153 L N 1.472 122.822 121.223 0.212 0.000 2.313 153 L HA 0.648 4.988 4.340 -0.000 0.000 0.283 153 L C -0.850 176.172 176.870 0.253 0.000 1.013 153 L CA -0.722 54.257 54.840 0.231 0.000 0.816 153 L CB 1.539 43.656 42.059 0.097 0.000 1.236 153 L HN 0.715 nan 8.230 nan 0.000 0.419 154 I N 3.054 123.781 120.570 0.262 0.000 2.608 154 I HA 0.302 4.472 4.170 -0.000 0.000 0.295 154 I C -0.350 175.816 176.117 0.081 0.000 1.049 154 I CA -0.773 60.636 61.300 0.180 0.000 1.063 154 I CB 1.958 40.006 38.000 0.081 0.000 1.248 154 I HN 0.545 nan 8.210 nan 0.000 0.424 155 K N 4.564 124.893 120.400 -0.118 0.000 2.448 155 K HA 0.077 4.397 4.320 -0.000 0.000 0.278 155 K C 1.311 177.759 176.600 -0.253 0.000 1.009 155 K CA 0.837 56.849 56.287 -0.460 0.000 0.995 155 K CB 0.769 33.030 32.500 -0.397 0.000 0.917 155 K HN 0.782 nan 8.250 nan 0.000 0.481 156 E N 3.524 123.558 120.200 -0.277 0.000 2.108 156 E HA -0.303 4.047 4.350 -0.000 0.000 0.203 156 E C 1.536 178.061 176.600 -0.125 0.000 1.022 156 E CA 2.380 58.680 56.400 -0.167 0.000 0.823 156 E CB -0.775 28.830 29.700 -0.159 0.000 0.744 156 E HN 0.776 nan 8.360 nan 0.000 0.456 157 E N 0.594 120.714 120.200 -0.133 0.000 2.265 157 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 157 E C 1.283 177.840 176.600 -0.073 0.000 0.996 157 E CA 1.226 57.570 56.400 -0.093 0.000 0.832 157 E CB 0.237 29.883 29.700 -0.091 0.000 0.756 157 E HN 0.615 nan 8.360 nan 0.000 0.491 158 D N 0.154 120.508 120.400 -0.076 0.000 2.395 158 D HA -0.016 4.624 4.640 -0.000 0.000 0.213 158 D C 1.222 177.498 176.300 -0.040 0.000 1.110 158 D CA 0.095 54.065 54.000 -0.050 0.000 0.835 158 D CB 0.174 40.949 40.800 -0.040 0.000 0.965 158 D HN 0.310 nan 8.370 nan 0.000 0.505 159 K N 0.454 120.824 120.400 -0.050 0.000 2.286 159 K HA -0.168 4.152 4.320 -0.000 0.000 0.203 159 K C 1.073 177.650 176.600 -0.038 0.000 1.045 159 K CA 1.838 58.099 56.287 -0.045 0.000 0.935 159 K CB -0.383 32.085 32.500 -0.053 0.000 0.737 159 K HN 0.058 nan 8.250 nan 0.000 0.460 160 D N 1.835 122.216 120.400 -0.032 0.000 2.440 160 D HA 0.009 4.649 4.640 -0.000 0.000 0.216 160 D C 0.009 176.299 176.300 -0.017 0.000 1.150 160 D CA -0.181 53.804 54.000 -0.024 0.000 0.832 160 D CB -0.149 40.639 40.800 -0.021 0.000 0.992 160 D HN 0.507 nan 8.370 nan 0.000 0.502 161 N N 0.876 119.566 118.700 -0.016 0.000 2.733 161 N HA 0.209 4.948 4.740 -0.000 0.000 0.271 161 N C -1.025 174.484 175.510 -0.000 0.000 1.720 161 N CA -0.302 52.743 53.050 -0.008 0.000 0.803 161 N CB 0.185 38.666 38.487 -0.011 0.000 1.208 161 N HN 0.235 nan 8.380 nan 0.000 0.498 162 I N 1.753 122.326 120.570 0.003 0.000 2.312 162 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 162 I C 0.914 177.044 176.117 0.021 0.000 1.031 162 I CA -0.390 60.921 61.300 0.018 0.000 1.293 162 I CB 1.176 39.186 38.000 0.017 0.000 1.403 162 I HN 0.277 nan 8.210 nan 0.000 0.484 163 T N 1.458 116.023 114.554 0.019 0.000 2.928 163 T HA 0.596 4.946 4.350 -0.000 0.000 0.284 163 T C 0.955 175.653 174.700 -0.004 0.000 1.008 163 T CA 0.046 62.154 62.100 0.012 0.000 1.057 163 T CB 1.738 70.609 68.868 0.005 0.000 1.018 163 T HN 1.002 nan 8.240 nan 0.000 0.493 164 G N 0.965 109.753 108.800 -0.020 0.000 2.157 164 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.239 164 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.239 164 G C -0.081 174.752 174.900 -0.112 0.000 0.982 164 G CA -0.021 45.044 45.100 -0.059 0.000 0.650 164 G HN 0.860 nan 8.290 nan 0.000 0.527 165 L N 1.936 123.074 121.223 -0.142 0.000 2.418 165 L HA 0.478 4.818 4.340 -0.000 0.000 0.265 165 L C -1.108 175.432 176.870 -0.550 0.000 1.143 165 L CA -1.984 52.691 54.840 -0.275 0.000 0.809 165 L CB 0.654 42.563 42.059 -0.251 0.000 1.124 165 L HN 0.012 nan 8.230 nan 0.000 0.456 166 P HA 0.181 nan 4.420 nan 0.000 0.276 166 P C -1.350 175.276 177.300 -1.123 0.000 1.244 166 P CA -0.359 62.237 63.100 -0.839 0.000 0.801 166 P CB 0.624 31.658 31.700 -1.109 0.000 1.006 167 H N 0.046 118.805 119.070 -0.518 0.000 2.569 167 H HA 0.296 4.852 4.556 -0.000 0.000 0.247 167 H C -0.094 175.056 175.328 -0.296 0.000 1.346 167 H CA -0.400 55.432 56.048 -0.360 0.000 1.502 167 H CB -0.349 29.304 29.762 -0.183 0.000 1.512 167 H HN 0.245 nan 8.280 nan 0.000 0.502 171 E N 0.421 120.645 120.200 0.041 0.000 2.248 171 E HA 0.372 4.721 4.350 -0.000 0.000 0.267 171 E C -0.810 175.758 176.600 -0.054 0.000 0.877 171 E CA -0.855 55.550 56.400 0.009 0.000 0.759 171 E CB 2.844 32.557 29.700 0.022 0.000 1.182 171 E HN 0.448 nan 8.360 nan 0.000 0.418 172 K N 2.071 122.352 120.400 -0.198 0.000 2.491 172 K HA -0.128 4.192 4.320 -0.000 0.000 0.279 172 K C -0.521 176.033 176.600 -0.077 0.000 1.026 172 K CA 0.846 56.821 56.287 -0.521 0.000 1.070 172 K CB 0.088 32.042 32.500 -0.909 0.000 0.887 172 K HN 0.608 nan 8.250 nan 0.000 0.481 173 Y N 0.470 120.770 120.300 -0.001 0.000 3.299 173 Y HA -0.407 4.143 4.550 -0.001 0.000 0.448 173 Y C 1.247 177.178 175.900 0.052 0.000 1.224 173 Y CA 1.439 59.600 58.100 0.103 0.000 2.431 173 Y CB -1.352 37.143 38.460 0.058 0.000 0.866 173 Y HN 0.574 nan 8.280 nan 0.000 0.499 174 I N 0.106 120.772 120.570 0.160 0.000 2.286 174 I HA -0.083 4.087 4.170 -0.000 0.000 0.245 174 I C 1.031 177.198 176.117 0.084 0.000 1.104 174 I CA 1.853 63.214 61.300 0.102 0.000 1.397 174 I CB -0.960 37.080 38.000 0.067 0.000 1.072 174 I HN 0.203 nan 8.210 nan 0.000 0.417 175 T N 1.762 116.361 114.554 0.074 0.000 2.859 175 T HA 0.520 4.870 4.350 -0.000 0.000 0.281 175 T C 0.364 175.115 174.700 0.085 0.000 1.005 175 T CA -0.532 61.610 62.100 0.069 0.000 1.025 175 T CB 1.571 70.474 68.868 0.059 0.000 0.977 175 T HN 0.340 nan 8.240 nan 0.000 0.458 176 R N 2.011 122.561 120.500 0.085 0.000 2.421 176 R HA 0.447 4.787 4.340 -0.000 0.000 0.305 176 R C 0.066 176.414 176.300 0.080 0.000 1.039 176 R CA -0.318 55.843 56.100 0.102 0.000 1.003 176 R CB -0.783 29.571 30.300 0.090 0.000 0.959 176 R HN 0.627 nan 8.270 nan 0.000 0.427 177 V N 2.461 122.425 119.914 0.083 0.000 2.555 177 V HA 0.459 4.579 4.120 -0.000 0.000 0.286 177 V C 1.160 177.126 176.094 -0.214 0.000 1.044 177 V CA -0.065 62.168 62.300 -0.112 0.000 1.026 177 V CB 0.898 32.543 31.823 -0.296 0.000 0.981 177 V HN 1.072 nan 8.190 nan 0.000 0.480 178 K N 4.117 124.412 120.400 -0.175 0.000 2.312 178 K HA 0.420 4.739 4.320 -0.000 0.000 0.287 178 K C -0.186 176.298 176.600 -0.193 0.000 1.062 178 K CA -0.171 56.066 56.287 -0.083 0.000 0.934 178 K CB -0.136 32.358 32.500 -0.011 0.000 1.027 178 K HN 0.608 nan 8.250 nan 0.000 0.478 179 F N 1.475 121.477 119.950 0.086 0.000 2.641 179 F HA 0.077 4.604 4.527 -0.000 0.000 0.302 179 F C 1.306 177.180 175.800 0.123 0.000 1.098 179 F CA -0.428 57.632 58.000 0.101 0.000 1.318 179 F CB 0.248 39.241 39.000 -0.011 0.000 1.035 179 F HN 0.656 nan 8.300 nan 0.000 0.551 180 N N 0.651 119.471 118.700 0.200 0.000 2.036 180 N HA -0.203 4.536 4.740 -0.000 0.000 0.195 180 N C 0.846 176.441 175.510 0.141 0.000 1.037 180 N CA 1.458 54.595 53.050 0.144 0.000 0.855 180 N CB -0.464 38.076 38.487 0.088 0.000 1.033 180 N HN 0.159 nan 8.380 nan 0.000 0.423 181 N N -0.295 118.476 118.700 0.118 0.000 2.279 181 N HA -0.026 4.714 4.740 -0.000 0.000 0.226 181 N C -0.591 174.980 175.510 0.102 0.000 1.126 181 N CA -0.254 52.845 53.050 0.082 0.000 0.846 181 N CB -0.217 38.288 38.487 0.031 0.000 1.050 181 N HN 0.312 nan 8.380 nan 0.000 0.502 182 Y N 2.587 122.937 120.300 0.083 0.000 2.717 182 Y HA -0.049 4.501 4.550 -0.000 0.000 0.330 182 Y C -0.073 175.872 175.900 0.074 0.000 1.217 182 Y CA 0.406 58.583 58.100 0.128 0.000 1.506 182 Y CB 0.432 39.092 38.460 0.334 0.000 1.268 182 Y HN -0.018 nan 8.280 nan 0.000 0.561 183 E N 4.328 124.118 120.200 -0.683 0.000 2.263 183 E HA 0.188 4.538 4.350 -0.000 0.000 0.268 183 E C -0.749 175.353 176.600 -0.831 0.000 0.884 183 E CA -0.592 55.424 56.400 -0.640 0.000 0.766 183 E CB 1.572 31.100 29.700 -0.286 0.000 1.196 183 E HN 0.709 nan 8.360 nan 0.000 0.416 184 S N 0.468 115.739 115.700 -0.714 0.000 2.576 184 S HA 0.074 4.544 4.470 -0.000 0.000 0.272 184 S C 1.488 175.934 174.600 -0.257 0.000 1.352 184 S CA -0.624 57.353 58.200 -0.371 0.000 1.021 184 S CB 0.837 63.954 63.200 -0.138 0.000 0.887 184 S HN 0.282 nan 8.310 nan 0.000 0.542 185 V N 1.832 121.602 119.914 -0.239 0.000 2.380 185 V HA -0.224 3.896 4.120 -0.000 0.000 0.251 185 V C 2.450 178.409 176.094 -0.224 0.000 1.063 185 V CA 2.621 64.698 62.300 -0.371 0.000 1.055 185 V CB -1.722 29.779 31.823 -0.537 0.000 0.657 185 V HN 1.117 nan 8.190 nan 0.000 0.455 186 H N 1.170 120.142 119.070 -0.163 0.000 2.289 186 H HA -0.200 4.356 4.556 -0.000 0.000 0.294 186 H C 2.231 177.505 175.328 -0.091 0.000 1.095 186 H CA 2.474 58.481 56.048 -0.069 0.000 1.256 186 H CB -0.127 29.617 29.762 -0.030 0.000 1.359 186 H HN 0.373 nan 8.280 nan 0.000 0.487 187 N N 0.148 118.764 118.700 -0.140 0.000 2.188 187 N HA -0.094 4.646 4.740 -0.000 0.000 0.184 187 N C 2.179 177.582 175.510 -0.178 0.000 1.018 187 N CA 1.326 54.267 53.050 -0.181 0.000 0.858 187 N CB -0.180 38.251 38.487 -0.094 0.000 0.989 187 N HN 0.464 nan 8.380 nan 0.000 0.426 188 I N 1.220 121.685 120.570 -0.176 0.000 2.194 188 I HA -0.283 3.887 4.170 -0.000 0.000 0.246 188 I C 2.305 178.369 176.117 -0.088 0.000 1.093 188 I CA 1.221 62.449 61.300 -0.120 0.000 1.355 188 I CB -0.344 37.590 38.000 -0.111 0.000 1.046 188 I HN 0.064 nan 8.210 nan 0.000 0.413 189 A N 0.090 122.828 122.820 -0.138 0.000 1.902 189 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 189 A C 2.283 179.802 177.584 -0.108 0.000 1.181 189 A CA 1.527 53.511 52.037 -0.088 0.000 0.623 189 A CB -0.562 18.375 19.000 -0.105 0.000 0.818 189 A HN 0.488 nan 8.150 nan 0.000 0.443 190 Q N -0.590 119.093 119.800 -0.195 0.000 2.046 190 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 190 Q C 2.098 178.045 176.000 -0.088 0.000 0.975 190 Q CA 1.514 57.218 55.803 -0.164 0.000 0.836 190 Q CB -0.327 28.277 28.738 -0.223 0.000 0.896 190 Q HN 0.739 nan 8.270 nan 0.000 0.428 191 I N 1.327 121.848 120.570 -0.080 0.000 2.208 191 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 191 I C 1.498 177.601 176.117 -0.023 0.000 1.097 191 I CA 0.986 62.258 61.300 -0.046 0.000 1.363 191 I CB -0.249 37.724 38.000 -0.046 0.000 1.051 191 I HN 0.222 nan 8.210 nan 0.000 0.413 192 N N 1.389 120.082 118.700 -0.012 0.000 2.322 192 N HA -0.003 4.737 4.740 -0.000 0.000 0.194 192 N C -0.388 175.136 175.510 0.022 0.000 1.126 192 N CA 0.150 53.208 53.050 0.013 0.000 0.845 192 N CB 0.021 38.532 38.487 0.040 0.000 0.976 192 N HN 0.314 nan 8.380 nan 0.000 0.475 193 N N 0.924 119.628 118.700 0.006 0.000 2.725 193 N HA -0.183 4.556 4.740 -0.000 0.000 0.251 193 N C -0.720 174.820 175.510 0.050 0.000 1.031 193 N CA 0.863 53.924 53.050 0.018 0.000 0.720 193 N CB -1.471 37.032 38.487 0.027 0.000 0.930 193 N HN 0.439 nan 8.380 nan 0.000 0.543 194 M N 0.147 119.772 119.600 0.042 0.000 2.167 194 M HA 0.209 4.689 4.480 -0.000 0.000 0.333 194 M C 0.668 176.988 176.300 0.033 0.000 1.030 194 M CA -0.517 54.827 55.300 0.073 0.000 0.963 194 M CB 2.366 35.033 32.600 0.112 0.000 1.589 194 M HN -0.019 nan 8.290 nan 0.000 0.431 195 K N 3.698 124.111 120.400 0.022 0.000 2.412 195 K HA 0.298 4.618 4.320 -0.000 0.000 0.281 195 K C -0.804 175.805 176.600 0.014 0.000 1.027 195 K CA -0.106 56.174 56.287 -0.011 0.000 0.989 195 K CB 0.590 33.064 32.500 -0.044 0.000 0.935 195 K HN 0.683 nan 8.250 nan 0.000 0.475 196 I N 5.915 126.474 120.570 -0.019 0.000 2.396 196 I HA -0.050 4.120 4.170 -0.000 0.000 0.289 196 I C 1.134 177.227 176.117 -0.040 0.000 1.056 196 I CA -0.235 61.057 61.300 -0.012 0.000 1.365 196 I CB 1.054 39.013 38.000 -0.067 0.000 1.407 196 I HN 0.565 nan 8.210 nan 0.000 0.509 197 V N 2.570 122.492 119.914 0.015 0.000 3.604 197 V HA 0.574 4.693 4.120 -0.000 0.000 0.277 197 V C 0.581 176.682 176.094 0.010 0.000 1.399 197 V CA 0.247 62.547 62.300 0.002 0.000 1.034 197 V CB 0.297 32.142 31.823 0.038 0.000 0.824 197 V HN 0.727 nan 8.190 nan 0.000 0.439 198 G N -0.873 107.965 108.800 0.064 0.000 2.704 198 G HA2 0.620 4.580 3.960 -0.000 0.000 0.293 198 G HA3 0.620 4.580 3.960 -0.000 0.000 0.293 198 G C -2.401 172.688 174.900 0.315 0.000 1.421 198 G CA -0.771 44.409 45.100 0.133 0.000 0.870 198 G HN 0.362 nan 8.290 nan 0.000 0.492 199 Y N 0.977 121.392 120.300 0.192 0.000 2.480 199 Y HA 0.664 5.214 4.550 -0.000 0.000 0.329 199 Y C -1.534 174.590 175.900 0.374 0.000 1.127 199 Y CA -1.019 57.271 58.100 0.317 0.000 1.037 199 Y CB 2.261 40.945 38.460 0.373 0.000 1.320 199 Y HN 0.681 nan 8.280 nan 0.000 0.446 200 N N 3.595 122.165 118.700 -0.216 0.000 2.610 200 N HA 0.573 5.313 4.740 -0.000 0.000 0.264 200 N C -1.992 173.502 175.510 -0.027 0.000 1.348 200 N CA -0.357 52.694 53.050 0.001 0.000 0.819 200 N CB 2.509 41.037 38.487 0.069 0.000 1.521 200 N HN 0.798 nan 8.380 nan 0.000 0.497 201 W N 0.492 121.710 121.300 -0.136 0.000 3.074 201 W HA 0.696 5.357 4.660 0.000 0.000 0.332 201 W C -1.144 175.467 176.519 0.153 0.000 1.253 201 W CA -0.931 56.428 57.345 0.024 0.000 1.180 201 W CB 0.081 29.552 29.460 0.018 0.000 1.445 201 W HN 0.704 nan 8.180 nan 0.000 0.573 202 C N 0.088 119.520 119.300 0.220 0.000 3.259 202 C HA 0.803 5.262 4.460 -0.000 0.000 0.328 202 C C -1.049 174.066 174.990 0.207 0.000 1.425 202 C CA -0.960 58.099 59.018 0.069 0.000 1.465 202 C CB 1.714 29.526 27.740 0.121 0.000 1.890 202 C HN 0.847 nan 8.230 nan 0.000 0.450 203 Q N 0.505 120.389 119.800 0.138 0.000 2.321 203 Q HA 0.769 5.108 4.340 -0.000 0.000 0.270 203 Q C -1.371 174.689 176.000 0.099 0.000 1.032 203 Q CA -0.227 55.675 55.803 0.164 0.000 0.784 203 Q CB 2.255 31.089 28.738 0.161 0.000 1.264 203 Q HN 0.697 nan 8.270 nan 0.000 0.448 204 I N 2.166 122.797 120.570 0.102 0.000 2.533 204 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 204 I C -0.008 176.126 176.117 0.029 0.000 1.056 204 I CA -0.686 60.631 61.300 0.029 0.000 1.057 204 I CB 1.966 39.950 38.000 -0.028 0.000 1.240 204 I HN 0.668 nan 8.210 nan 0.000 0.423 205 E N 0.000 120.201 120.200 0.002 0.000 2.725 205 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 205 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 205 E CB 0.000 29.717 29.700 0.028 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440