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 1vqr_1_B DATA FIRST_RESID 6 DATA SEQUENCE NELLLKSVEV LPPLPDTVSK LRKYVSEXXX XIETXKVAEI ISSDPLXTAK DATA SEQUENCE LLQLANSPYY GFTREITTIN QVITLLGVGN IINIVXADXX XXNFKIDVSP DATA SEQUENCE YGLNTQNFLK TCNEEATFIA NWLNDEDKKL SHLLVPCAXL LRLGIVIFSN DATA SEQUENCE FLIQNHKDKD FLAFLNKNEN LALAENEFLG VDHISFLGFL LHRWNFDDVL DATA SEQUENCE IESICFVRTP HAAREKVKKS AYALAITDHL FAPHDGSSPF NAKAAVALLK DATA SEQUENCE EAKTQGINFD LNNLLSKLPN KAKENL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.401 175.510 -0.182 0.000 1.280 6 N CA 0.000 52.817 53.050 -0.389 0.000 0.885 6 N CB 0.000 37.857 38.487 -1.049 0.000 1.341 7 E N 0.720 120.847 120.200 -0.122 0.000 2.107 7 E HA 0.132 4.482 4.350 0.000 0.000 0.191 7 E C 1.891 178.537 176.600 0.077 0.000 0.982 7 E CA 0.784 57.233 56.400 0.080 0.000 0.809 7 E CB -0.193 29.558 29.700 0.085 0.000 0.756 7 E HN 0.320 nan 8.360 nan 0.000 0.459 8 L N -0.120 121.100 121.223 -0.006 0.000 2.056 8 L HA -0.104 4.236 4.340 0.000 0.000 0.207 8 L C 2.587 179.432 176.870 -0.042 0.000 1.078 8 L CA 1.170 56.037 54.840 0.045 0.000 0.749 8 L CB -0.446 41.687 42.059 0.124 0.000 0.901 8 L HN 0.235 nan 8.230 nan 0.000 0.433 9 L N -1.057 119.923 121.223 -0.405 0.000 2.046 9 L HA -0.261 4.079 4.340 0.000 0.000 0.208 9 L C 2.782 179.680 176.870 0.046 0.000 1.077 9 L CA 0.821 55.326 54.840 -0.558 0.000 0.747 9 L CB -0.711 40.645 42.059 -1.171 0.000 0.896 9 L HN 0.185 nan 8.230 nan 0.000 0.432 10 L N 0.575 121.959 121.223 0.269 0.000 1.989 10 L HA -0.275 4.065 4.340 0.000 0.000 0.211 10 L C 3.220 180.258 176.870 0.280 0.000 1.071 10 L CA 2.629 57.669 54.840 0.334 0.000 0.749 10 L CB -1.361 40.917 42.059 0.364 0.000 0.890 10 L HN 0.516 nan 8.230 nan 0.000 0.431 11 K N -0.131 120.407 120.400 0.229 0.000 2.113 11 K HA -0.232 4.088 4.320 0.000 0.000 0.208 11 K C 2.285 179.028 176.600 0.238 0.000 1.047 11 K CA 2.187 58.604 56.287 0.217 0.000 0.928 11 K CB -1.759 30.847 32.500 0.178 0.000 0.716 11 K HN 0.984 nan 8.250 nan 0.000 0.446 12 S N 0.316 116.168 115.700 0.254 0.000 2.469 12 S HA -0.059 4.412 4.470 0.000 0.000 0.238 12 S C 1.648 176.466 174.600 0.363 0.000 0.998 12 S CA 1.311 59.696 58.200 0.309 0.000 0.957 12 S CB -0.487 62.936 63.200 0.371 0.000 0.764 12 S HN 1.015 nan 8.310 nan 0.000 0.514 13 V N -2.953 117.167 119.914 0.343 0.000 3.176 13 V HA 0.660 4.780 4.120 0.000 0.000 0.332 13 V C 1.813 178.134 176.094 0.378 0.000 1.414 13 V CA 0.363 62.873 62.300 0.350 0.000 1.133 13 V CB -0.828 31.221 31.823 0.377 0.000 1.088 13 V HN 0.412 nan 8.190 nan 0.000 0.473 14 E N 0.651 121.037 120.200 0.310 0.000 2.110 14 E HA 0.003 4.353 4.350 0.000 0.000 0.193 14 E C 1.077 177.749 176.600 0.121 0.000 0.988 14 E CA 1.995 58.539 56.400 0.241 0.000 0.804 14 E CB -0.307 29.505 29.700 0.187 0.000 0.745 14 E HN 0.666 nan 8.360 nan 0.000 0.458 15 V N 0.762 120.738 119.914 0.102 0.000 2.407 15 V HA 0.510 4.630 4.120 0.000 0.000 0.291 15 V C -0.428 175.636 176.094 -0.050 0.000 1.018 15 V CA -0.487 61.830 62.300 0.028 0.000 0.842 15 V CB 1.469 33.317 31.823 0.043 0.000 0.996 15 V HN 0.440 nan 8.190 nan 0.000 0.426 16 L N 7.433 128.580 121.223 -0.126 0.000 2.341 16 L HA 0.630 4.970 4.340 0.000 0.000 0.278 16 L C -2.210 174.541 176.870 -0.197 0.000 1.005 16 L CA -1.549 53.099 54.840 -0.320 0.000 0.818 16 L CB 2.795 44.685 42.059 -0.281 0.000 1.259 16 L HN 0.465 nan 8.230 nan 0.000 0.418 17 P HA 0.424 nan 4.420 nan 0.000 0.282 17 P C -2.790 174.485 177.300 -0.041 0.000 1.259 17 P CA -1.822 61.245 63.100 -0.056 0.000 0.826 17 P CB 0.509 32.224 31.700 0.026 0.000 1.064 18 P HA 0.214 nan 4.420 nan 0.000 0.276 18 P C -0.107 177.210 177.300 0.028 0.000 1.252 18 P CA -0.358 62.743 63.100 0.002 0.000 0.802 18 P CB 0.697 32.398 31.700 0.001 0.000 1.035 19 L N 2.452 123.696 121.223 0.035 0.000 2.490 19 L HA 0.028 4.368 4.340 0.000 0.000 0.274 19 L C -1.039 175.854 176.870 0.039 0.000 1.201 19 L CA -1.283 53.587 54.840 0.050 0.000 0.869 19 L CB -0.253 41.833 42.059 0.045 0.000 1.123 19 L HN 0.287 nan 8.230 nan 0.000 0.484 20 P HA -0.213 nan 4.420 nan 0.000 0.217 20 P C 1.067 178.384 177.300 0.029 0.000 1.148 20 P CA 1.141 64.263 63.100 0.038 0.000 0.834 20 P CB 0.170 31.895 31.700 0.042 0.000 0.783 21 D N -1.413 119.004 120.400 0.028 0.000 2.144 21 D HA -0.108 4.533 4.640 0.000 0.000 0.200 21 D C 1.546 177.853 176.300 0.012 0.000 0.978 21 D CA 1.304 55.317 54.000 0.020 0.000 0.833 21 D CB -0.105 40.706 40.800 0.018 0.000 0.961 21 D HN 0.087 nan 8.370 nan 0.000 0.470 22 T N 0.294 114.854 114.554 0.009 0.000 2.708 22 T HA -0.112 4.238 4.350 0.000 0.000 0.266 22 T C 2.195 176.898 174.700 0.005 0.000 1.037 22 T CA 1.006 63.105 62.100 -0.001 0.000 1.146 22 T CB -0.290 68.575 68.868 -0.005 0.000 0.865 22 T HN -0.012 nan 8.240 nan 0.000 0.435 23 V N 1.557 121.478 119.914 0.012 0.000 2.252 23 V HA -0.213 3.907 4.120 0.000 0.000 0.249 23 V C 2.728 178.836 176.094 0.022 0.000 1.056 23 V CA 2.071 64.381 62.300 0.017 0.000 1.022 23 V CB -0.937 30.898 31.823 0.020 0.000 0.641 23 V HN 0.435 nan 8.190 nan 0.000 0.445 24 S N -0.778 114.936 115.700 0.023 0.000 2.368 24 S HA -0.219 4.251 4.470 0.000 0.000 0.225 24 S C 2.006 176.626 174.600 0.034 0.000 1.030 24 S CA 1.672 59.888 58.200 0.027 0.000 0.999 24 S CB -0.279 62.936 63.200 0.025 0.000 0.844 24 S HN 0.579 nan 8.310 nan 0.000 0.459 25 K N 0.412 120.829 120.400 0.028 0.000 2.057 25 K HA 0.015 4.335 4.320 0.000 0.000 0.206 25 K C 2.030 178.666 176.600 0.060 0.000 1.050 25 K CA 0.816 57.124 56.287 0.035 0.000 0.935 25 K CB -0.244 32.259 32.500 0.005 0.000 0.715 25 K HN 0.136 nan 8.250 nan 0.000 0.439 26 L N 1.387 122.635 121.223 0.042 0.000 2.072 26 L HA -0.076 4.264 4.340 0.000 0.000 0.205 26 L C 2.322 179.250 176.870 0.098 0.000 1.079 26 L CA 1.488 56.367 54.840 0.065 0.000 0.752 26 L CB -0.361 41.714 42.059 0.025 0.000 0.906 26 L HN 0.037 nan 8.230 nan 0.000 0.436 27 R N -0.212 120.325 120.500 0.062 0.000 2.091 27 R HA -0.236 4.104 4.340 0.000 0.000 0.238 27 R C 2.400 178.733 176.300 0.056 0.000 1.136 27 R CA 1.946 58.076 56.100 0.050 0.000 0.959 27 R CB -0.255 30.065 30.300 0.034 0.000 0.856 27 R HN 0.409 nan 8.270 nan 0.000 0.437 28 K N -0.505 119.935 120.400 0.067 0.000 1.985 28 K HA -0.252 4.068 4.320 0.000 0.000 0.210 28 K C 2.080 178.727 176.600 0.078 0.000 1.047 28 K CA 1.788 58.113 56.287 0.064 0.000 0.932 28 K CB -0.535 32.007 32.500 0.071 0.000 0.716 28 K HN 0.235 nan 8.250 nan 0.000 0.439 29 Y N 1.366 121.663 120.300 -0.004 0.000 2.207 29 Y HA -0.185 4.366 4.550 0.000 0.000 0.287 29 Y C 1.681 177.577 175.900 -0.007 0.000 1.156 29 Y CA 1.479 59.576 58.100 -0.006 0.000 1.182 29 Y CB -0.004 38.451 38.460 -0.008 0.000 0.979 29 Y HN -0.101 nan 8.280 nan 0.000 0.521 30 V N -0.462 119.487 119.914 0.059 0.000 3.592 30 V HA -0.121 3.999 4.120 0.000 0.000 0.272 30 V C 1.524 177.590 176.094 -0.048 0.000 1.228 30 V CA 1.582 63.874 62.300 -0.013 0.000 1.173 30 V CB -0.487 31.365 31.823 0.049 0.000 0.873 30 V HN 0.371 nan 8.190 nan 0.000 0.476 31 S N -1.208 114.460 115.700 -0.053 0.000 2.506 31 S HA 0.210 4.680 4.470 0.000 0.000 0.219 31 S C 1.150 175.701 174.600 -0.082 0.000 1.031 31 S CA 0.555 58.725 58.200 -0.051 0.000 0.911 31 S CB 0.194 63.382 63.200 -0.021 0.000 0.812 31 S HN 0.764 nan 8.310 nan 0.000 0.497 38 E N 5.252 125.571 120.200 0.199 0.000 2.129 38 E HA 0.552 4.902 4.350 0.000 0.000 0.268 38 E C 0.103 176.741 176.600 0.063 0.000 0.900 38 E CA -0.493 55.977 56.400 0.118 0.000 0.755 38 E CB 1.301 31.073 29.700 0.119 0.000 1.117 38 E HN 0.676 nan 8.360 nan 0.000 0.410 42 V N 2.004 121.680 119.914 -0.396 0.000 2.343 42 V HA -0.114 4.006 4.120 0.000 0.000 0.247 42 V C 2.910 178.891 176.094 -0.188 0.000 1.051 42 V CA 2.603 64.741 62.300 -0.270 0.000 1.036 42 V CB -0.484 31.250 31.823 -0.148 0.000 0.654 42 V HN 0.733 nan 8.190 nan 0.000 0.451 43 A N -0.658 122.064 122.820 -0.162 0.000 1.933 43 A HA -0.263 4.057 4.320 0.000 0.000 0.218 43 A C 2.293 179.802 177.584 -0.126 0.000 1.175 43 A CA 1.930 53.884 52.037 -0.138 0.000 0.628 43 A CB -0.478 18.436 19.000 -0.145 0.000 0.814 43 A HN 0.626 nan 8.150 nan 0.000 0.444 44 E N -0.200 119.919 120.200 -0.135 0.000 2.051 44 E HA -0.173 4.177 4.350 0.000 0.000 0.192 44 E C 1.861 178.396 176.600 -0.107 0.000 0.991 44 E CA 1.319 57.653 56.400 -0.111 0.000 0.799 44 E CB -0.205 29.428 29.700 -0.112 0.000 0.748 44 E HN 0.674 nan 8.360 nan 0.000 0.449 45 I N 1.075 121.563 120.570 -0.137 0.000 2.179 45 I HA -0.278 3.893 4.170 0.000 0.000 0.242 45 I C 2.228 178.296 176.117 -0.081 0.000 1.088 45 I CA 0.656 61.890 61.300 -0.109 0.000 1.357 45 I CB -0.162 37.759 38.000 -0.132 0.000 1.051 45 I HN 0.230 nan 8.210 nan 0.000 0.409 46 I N 0.047 120.565 120.570 -0.087 0.000 2.394 46 I HA -0.182 3.988 4.170 0.000 0.000 0.251 46 I C 2.534 178.618 176.117 -0.055 0.000 1.136 46 I CA 1.316 62.576 61.300 -0.066 0.000 1.425 46 I CB -1.187 36.768 38.000 -0.075 0.000 1.079 46 I HN 0.137 nan 8.210 nan 0.000 0.425 47 S N 0.550 116.212 115.700 -0.063 0.000 2.447 47 S HA -0.070 4.400 4.470 0.000 0.000 0.233 47 S C 1.955 176.529 174.600 -0.044 0.000 1.006 47 S CA 0.935 59.105 58.200 -0.051 0.000 0.957 47 S CB -0.027 63.139 63.200 -0.056 0.000 0.773 47 S HN 0.386 nan 8.310 nan 0.000 0.507 48 S N 0.812 116.482 115.700 -0.051 0.000 2.575 48 S HA 0.097 4.567 4.470 0.000 0.000 0.215 48 S C 0.180 174.753 174.600 -0.046 0.000 0.966 48 S CA -0.134 58.032 58.200 -0.057 0.000 0.911 48 S CB 0.068 63.231 63.200 -0.061 0.000 0.780 48 S HN 0.364 nan 8.310 nan 0.000 0.514 49 D N 1.649 122.033 120.400 -0.027 0.000 2.427 49 D HA 0.272 4.913 4.640 0.000 0.000 0.226 49 D C -2.125 174.184 176.300 0.015 0.000 1.076 49 D CA -2.242 51.754 54.000 -0.005 0.000 0.849 49 D CB 1.695 42.492 40.800 -0.006 0.000 1.052 49 D HN -0.042 nan 8.370 nan 0.000 0.515 50 P HA -0.028 nan 4.420 nan 0.000 0.219 50 P C 0.453 177.801 177.300 0.079 0.000 1.150 50 P CA 0.551 63.687 63.100 0.060 0.000 0.814 50 P CB 0.337 32.087 31.700 0.083 0.000 0.787 54 A N 2.009 124.944 122.820 0.191 0.000 1.855 54 A HA -0.032 4.288 4.320 0.000 0.000 0.215 54 A C 2.066 179.822 177.584 0.288 0.000 1.191 54 A CA 1.553 53.804 52.037 0.357 0.000 0.613 54 A CB -0.349 18.857 19.000 0.342 0.000 0.829 54 A HN 0.250 nan 8.150 nan 0.000 0.442 55 K N -0.041 120.417 120.400 0.096 0.000 2.097 55 K HA 0.042 4.362 4.320 0.000 0.000 0.205 55 K C 1.847 178.395 176.600 -0.086 0.000 1.050 55 K CA 0.999 57.250 56.287 -0.060 0.000 0.938 55 K CB -0.669 31.786 32.500 -0.075 0.000 0.718 55 K HN 0.560 nan 8.250 nan 0.000 0.442 56 L N 0.204 121.394 121.223 -0.055 0.000 2.131 56 L HA -0.047 4.294 4.340 0.000 0.000 0.206 56 L C 2.343 179.125 176.870 -0.145 0.000 1.087 56 L CA 0.578 55.359 54.840 -0.098 0.000 0.767 56 L CB -0.372 41.633 42.059 -0.090 0.000 0.917 56 L HN 0.032 nan 8.230 nan 0.000 0.441 57 L N -0.381 120.757 121.223 -0.142 0.000 2.141 57 L HA -0.210 4.130 4.340 0.000 0.000 0.209 57 L C 2.731 179.311 176.870 -0.483 0.000 1.094 57 L CA 1.048 55.672 54.840 -0.359 0.000 0.763 57 L CB -0.346 41.416 42.059 -0.496 0.000 0.908 57 L HN 0.388 nan 8.230 nan 0.000 0.437 58 Q N 0.204 119.883 119.800 -0.202 0.000 2.016 58 Q HA -0.262 4.078 4.340 0.000 0.000 0.200 58 Q C 2.305 178.206 176.000 -0.165 0.000 0.978 58 Q CA 1.760 57.486 55.803 -0.128 0.000 0.833 58 Q CB -0.137 28.391 28.738 -0.350 0.000 0.895 58 Q HN 0.386 nan 8.270 nan 0.000 0.427 59 L N 0.821 121.950 121.223 -0.157 0.000 2.046 59 L HA -0.091 4.250 4.340 0.000 0.000 0.208 59 L C 2.248 179.113 176.870 -0.008 0.000 1.077 59 L CA 2.269 57.072 54.840 -0.062 0.000 0.747 59 L CB -0.821 41.200 42.059 -0.062 0.000 0.896 59 L HN 0.288 nan 8.230 nan 0.000 0.432 60 A N -0.895 121.833 122.820 -0.152 0.000 2.015 60 A HA -0.149 4.171 4.320 0.000 0.000 0.219 60 A C 1.868 179.410 177.584 -0.070 0.000 1.163 60 A CA 1.628 53.531 52.037 -0.222 0.000 0.646 60 A CB -0.619 18.212 19.000 -0.282 0.000 0.806 60 A HN 0.629 nan 8.150 nan 0.000 0.448 61 N N 0.477 119.130 118.700 -0.078 0.000 2.314 61 N HA 0.022 4.762 4.740 0.000 0.000 0.200 61 N C 0.282 175.838 175.510 0.077 0.000 1.135 61 N CA 0.638 53.681 53.050 -0.011 0.000 0.835 61 N CB 0.185 38.605 38.487 -0.112 0.000 0.989 61 N HN 0.567 nan 8.380 nan 0.000 0.478 62 S N 0.463 116.242 115.700 0.132 0.000 2.601 62 S HA 0.313 4.783 4.470 0.000 0.000 0.271 62 S C -1.649 173.058 174.600 0.179 0.000 1.305 62 S CA -1.029 57.258 58.200 0.144 0.000 1.022 62 S CB 1.929 65.212 63.200 0.137 0.000 0.940 62 S HN -0.152 nan 8.310 nan 0.000 0.525 63 P HA -0.118 nan 4.420 nan 0.000 0.218 63 P C 1.121 178.452 177.300 0.052 0.000 1.148 63 P CA 0.982 64.124 63.100 0.070 0.000 0.822 63 P CB -0.228 31.500 31.700 0.046 0.000 0.784 64 Y N -0.675 119.578 120.300 -0.078 0.000 2.228 64 Y HA -0.266 4.284 4.550 0.000 0.000 0.285 64 Y C 1.512 177.215 175.900 -0.328 0.000 1.178 64 Y CA 1.762 59.716 58.100 -0.244 0.000 1.202 64 Y CB -0.746 37.479 38.460 -0.393 0.000 0.974 64 Y HN 0.009 nan 8.280 nan 0.000 0.527 65 Y N -1.009 119.334 120.300 0.073 0.000 2.478 65 Y HA 0.293 4.843 4.550 0.000 0.000 0.261 65 Y C 1.868 177.789 175.900 0.035 0.000 1.127 65 Y CA 0.216 58.355 58.100 0.064 0.000 1.288 65 Y CB 0.023 38.603 38.460 0.200 0.000 1.084 65 Y HN 0.084 nan 8.280 nan 0.000 0.530 66 G N 0.543 109.375 108.800 0.053 0.000 2.273 66 G HA2 -0.332 3.628 3.960 0.000 0.000 0.280 66 G HA3 -0.332 3.628 3.960 0.000 0.000 0.280 66 G C -0.103 174.574 174.900 -0.371 0.000 1.047 66 G CA 0.430 45.443 45.100 -0.146 0.000 0.869 66 G HN 0.424 nan 8.290 nan 0.000 0.502 67 F N 0.552 120.530 119.950 0.047 0.000 2.790 67 F HA 0.264 4.791 4.527 0.000 0.000 0.371 67 F C 1.180 176.985 175.800 0.009 0.000 1.293 67 F CA -0.322 57.688 58.000 0.017 0.000 1.205 67 F CB 0.532 39.532 39.000 -0.001 0.000 1.047 67 F HN 0.046 nan 8.300 nan 0.000 0.510 68 T N 1.768 116.392 114.554 0.117 0.000 2.871 68 T HA 0.066 4.417 4.350 0.000 0.000 0.296 68 T C 0.926 175.673 174.700 0.079 0.000 0.998 68 T CA 0.153 62.307 62.100 0.090 0.000 1.162 68 T CB 0.130 69.038 68.868 0.067 0.000 0.947 68 T HN 0.496 nan 8.240 nan 0.000 0.536 69 R N 1.152 121.692 120.500 0.067 0.000 3.989 69 R HA -0.197 4.143 4.340 0.000 0.000 0.377 69 R C 0.612 176.943 176.300 0.051 0.000 1.158 69 R CA 1.389 57.526 56.100 0.063 0.000 1.035 69 R CB -1.681 28.667 30.300 0.080 0.000 1.557 69 R HN 0.733 nan 8.270 nan 0.000 0.551 70 E N 0.116 120.353 120.200 0.062 0.000 2.490 70 E HA 0.157 4.507 4.350 0.000 0.000 0.209 70 E C 0.130 176.734 176.600 0.007 0.000 0.971 70 E CA -0.077 56.364 56.400 0.069 0.000 0.988 70 E CB 0.539 30.339 29.700 0.168 0.000 1.029 70 E HN 0.124 nan 8.360 nan 0.000 0.496 71 I N 2.075 122.616 120.570 -0.049 0.000 2.304 71 I HA 0.091 4.261 4.170 0.000 0.000 0.291 71 I C 1.008 177.034 176.117 -0.152 0.000 1.018 71 I CA 0.182 61.405 61.300 -0.128 0.000 1.260 71 I CB 0.876 38.767 38.000 -0.181 0.000 1.390 71 I HN -0.030 nan 8.210 nan 0.000 0.475 72 T N -0.145 114.343 114.554 -0.110 0.000 2.975 72 T HA 0.115 4.465 4.350 0.000 0.000 0.261 72 T C 0.692 175.356 174.700 -0.060 0.000 0.984 72 T CA -0.051 62.005 62.100 -0.072 0.000 0.911 72 T CB 0.265 69.122 68.868 -0.018 0.000 1.127 72 T HN 0.578 nan 8.240 nan 0.000 0.514 73 T N -0.434 114.067 114.554 -0.089 0.000 2.908 73 T HA 0.639 4.989 4.350 0.000 0.000 0.290 73 T C 0.929 175.546 174.700 -0.139 0.000 1.034 73 T CA -1.001 61.044 62.100 -0.092 0.000 1.010 73 T CB 1.252 70.067 68.868 -0.088 0.000 1.068 73 T HN -0.161 nan 8.240 nan 0.000 0.481 74 I N 1.612 122.096 120.570 -0.144 0.000 2.315 74 I HA -0.108 4.062 4.170 0.000 0.000 0.248 74 I C 2.307 178.312 176.117 -0.186 0.000 1.117 74 I CA 0.921 62.130 61.300 -0.152 0.000 1.404 74 I CB -1.484 36.441 38.000 -0.126 0.000 1.071 74 I HN 0.692 nan 8.210 nan 0.000 0.419 75 N N 1.016 119.571 118.700 -0.241 0.000 2.069 75 N HA -0.213 4.527 4.740 0.000 0.000 0.191 75 N C 1.847 177.239 175.510 -0.197 0.000 1.031 75 N CA 1.288 54.197 53.050 -0.235 0.000 0.852 75 N CB -0.280 38.017 38.487 -0.316 0.000 1.018 75 N HN 0.507 nan 8.380 nan 0.000 0.423 76 Q N 0.248 119.931 119.800 -0.196 0.000 2.124 76 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 76 Q C 2.160 178.021 176.000 -0.232 0.000 0.977 76 Q CA 0.971 56.649 55.803 -0.207 0.000 0.850 76 Q CB -0.027 28.593 28.738 -0.197 0.000 0.901 76 Q HN 0.138 nan 8.270 nan 0.000 0.429 77 V N 1.003 120.789 119.914 -0.214 0.000 2.287 77 V HA -0.290 3.830 4.120 0.000 0.000 0.248 77 V C 2.105 178.073 176.094 -0.209 0.000 1.053 77 V CA 1.761 63.928 62.300 -0.221 0.000 1.027 77 V CB -0.450 31.261 31.823 -0.188 0.000 0.646 77 V HN 0.362 nan 8.190 nan 0.000 0.447 78 I N -0.409 120.056 120.570 -0.175 0.000 2.202 78 I HA -0.225 3.945 4.170 0.000 0.000 0.242 78 I C 2.559 178.590 176.117 -0.143 0.000 1.091 78 I CA 1.818 63.032 61.300 -0.144 0.000 1.368 78 I CB -0.685 37.239 38.000 -0.126 0.000 1.058 78 I HN 0.296 nan 8.210 nan 0.000 0.410 79 T N 1.185 115.645 114.554 -0.158 0.000 2.720 79 T HA -0.200 4.151 4.350 0.000 0.000 0.268 79 T C 1.799 176.394 174.700 -0.175 0.000 1.037 79 T CA 1.561 63.569 62.100 -0.152 0.000 1.144 79 T CB -0.263 68.506 68.868 -0.165 0.000 0.864 79 T HN 0.168 nan 8.240 nan 0.000 0.444 80 L N 0.428 121.505 121.223 -0.243 0.000 2.049 80 L HA 0.216 4.556 4.340 0.000 0.000 0.203 80 L C 2.119 178.820 176.870 -0.282 0.000 1.074 80 L CA 1.502 56.168 54.840 -0.290 0.000 0.749 80 L CB -0.505 41.309 42.059 -0.409 0.000 0.907 80 L HN 0.217 nan 8.230 nan 0.000 0.439 81 L N -0.363 120.673 121.223 -0.312 0.000 2.156 81 L HA 0.198 4.538 4.340 0.000 0.000 0.208 81 L C 1.091 177.903 176.870 -0.096 0.000 1.095 81 L CA 0.450 55.134 54.840 -0.259 0.000 0.770 81 L CB -1.152 40.765 42.059 -0.236 0.000 0.914 81 L HN 0.511 nan 8.230 nan 0.000 0.439 82 G N -0.842 107.904 108.800 -0.089 0.000 2.731 82 G HA2 -0.201 3.760 3.960 0.000 0.000 0.686 82 G HA3 -0.201 3.760 3.960 0.000 0.000 0.686 82 G C 0.249 175.124 174.900 -0.041 0.000 1.395 82 G CA -0.403 44.669 45.100 -0.046 0.000 0.870 82 G HN -0.166 nan 8.290 nan 0.000 0.591 83 V N 2.343 122.242 119.914 -0.026 0.000 2.515 83 V HA -0.018 4.102 4.120 0.000 0.000 0.250 83 V C 3.146 179.238 176.094 -0.002 0.000 1.058 83 V CA 3.186 65.478 62.300 -0.014 0.000 1.064 83 V CB -1.054 30.772 31.823 0.006 0.000 0.675 83 V HN 1.489 nan 8.190 nan 0.000 0.461 84 G N 0.537 109.339 108.800 0.003 0.000 2.491 84 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 84 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 84 G C 1.446 176.349 174.900 0.005 0.000 1.180 84 G CA 1.152 46.258 45.100 0.009 0.000 0.774 84 G HN 0.514 nan 8.290 nan 0.000 0.562 85 N N 0.585 119.287 118.700 0.003 0.000 2.166 85 N HA -0.034 4.706 4.740 0.000 0.000 0.186 85 N C 2.284 177.785 175.510 -0.016 0.000 1.019 85 N CA 0.806 53.856 53.050 -0.000 0.000 0.856 85 N CB -0.238 38.256 38.487 0.011 0.000 0.993 85 N HN 0.383 nan 8.380 nan 0.000 0.426 86 I N 0.866 121.421 120.570 -0.027 0.000 2.179 86 I HA -0.227 3.944 4.170 0.000 0.000 0.242 86 I C 2.007 178.112 176.117 -0.020 0.000 1.088 86 I CA 0.917 62.196 61.300 -0.035 0.000 1.357 86 I CB -0.204 37.767 38.000 -0.048 0.000 1.051 86 I HN 0.030 nan 8.210 nan 0.000 0.409 87 I N 0.914 121.480 120.570 -0.007 0.000 2.179 87 I HA -0.302 3.868 4.170 0.000 0.000 0.242 87 I C 2.174 178.292 176.117 0.001 0.000 1.088 87 I CA 1.359 62.661 61.300 0.004 0.000 1.357 87 I CB -0.573 37.438 38.000 0.019 0.000 1.051 87 I HN 0.290 nan 8.210 nan 0.000 0.409 88 N N 1.005 119.705 118.700 -0.001 0.000 2.205 88 N HA -0.135 4.605 4.740 0.000 0.000 0.186 88 N C 1.850 177.354 175.510 -0.009 0.000 1.015 88 N CA 1.412 54.460 53.050 -0.003 0.000 0.862 88 N CB -0.344 38.141 38.487 -0.003 0.000 0.986 88 N HN 0.398 nan 8.380 nan 0.000 0.429 89 I N 0.316 120.877 120.570 -0.016 0.000 2.286 89 I HA -0.108 4.062 4.170 0.000 0.000 0.245 89 I C 0.968 177.074 176.117 -0.018 0.000 1.104 89 I CA 0.347 61.634 61.300 -0.023 0.000 1.397 89 I CB -0.140 37.840 38.000 -0.034 0.000 1.072 89 I HN -0.152 nan 8.210 nan 0.000 0.417 99 F N 4.722 124.692 119.950 0.032 0.000 2.578 99 F HA 0.135 4.662 4.527 0.000 0.000 0.381 99 F C 0.312 176.128 175.800 0.026 0.000 1.069 99 F CA 0.336 58.360 58.000 0.040 0.000 1.231 99 F CB 0.520 39.557 39.000 0.062 0.000 1.086 99 F HN -0.303 nan 8.300 nan 0.000 0.564 100 K N 8.230 128.390 120.400 -0.400 0.000 2.240 100 K HA 0.354 4.675 4.320 0.000 0.000 0.271 100 K C -0.568 175.903 176.600 -0.215 0.000 1.018 100 K CA -0.358 55.798 56.287 -0.218 0.000 0.874 100 K CB 1.490 33.851 32.500 -0.232 0.000 1.098 100 K HN 0.605 nan 8.250 nan 0.000 0.458 101 I N 2.894 123.500 120.570 0.060 0.000 2.269 101 I HA 0.091 4.261 4.170 0.000 0.000 0.293 101 I C -0.165 175.972 176.117 0.033 0.000 1.106 101 I CA 0.028 61.405 61.300 0.128 0.000 1.248 101 I CB 0.305 38.427 38.000 0.202 0.000 1.444 101 I HN 0.401 nan 8.210 nan 0.000 0.497 102 D N 5.519 125.899 120.400 -0.032 0.000 2.300 102 D HA 0.068 4.708 4.640 0.000 0.000 0.218 102 D C 0.012 176.257 176.300 -0.090 0.000 1.326 102 D CA -0.422 53.545 54.000 -0.055 0.000 0.942 102 D CB 1.605 42.365 40.800 -0.067 0.000 1.495 102 D HN 0.220 nan 8.370 nan 0.000 0.545 103 V N 1.960 121.798 119.914 -0.126 0.000 3.421 103 V HA 0.179 4.299 4.120 0.000 0.000 0.316 103 V C 1.728 177.805 176.094 -0.028 0.000 1.347 103 V CA 0.750 62.948 62.300 -0.170 0.000 1.183 103 V CB -0.427 31.059 31.823 -0.562 0.000 1.092 103 V HN 0.460 nan 8.190 nan 0.000 0.433 104 S N 1.147 116.838 115.700 -0.016 0.000 2.419 104 S HA -0.024 4.446 4.470 0.000 0.000 0.233 104 S C -0.094 174.532 174.600 0.044 0.000 1.016 104 S CA 1.368 59.576 58.200 0.013 0.000 0.974 104 S CB -1.699 61.498 63.200 -0.005 0.000 0.786 104 S HN 0.585 nan 8.310 nan 0.000 0.492 105 P HA -0.053 nan 4.420 nan 0.000 0.219 105 P C 0.463 177.813 177.300 0.082 0.000 1.146 105 P CA 0.984 64.089 63.100 0.009 0.000 0.808 105 P CB -0.280 31.337 31.700 -0.138 0.000 0.779 106 Y N -1.172 119.215 120.300 0.145 0.000 2.529 106 Y HA 0.288 4.838 4.550 0.000 0.000 0.290 106 Y C 1.793 177.840 175.900 0.244 0.000 1.177 106 Y CA 0.664 58.928 58.100 0.274 0.000 1.305 106 Y CB -0.697 37.898 38.460 0.225 0.000 1.047 106 Y HN -0.010 nan 8.280 nan 0.000 0.522 107 G N 0.634 109.560 108.800 0.210 0.000 2.176 107 G HA2 -0.278 3.683 3.960 0.000 0.000 0.252 107 G HA3 -0.278 3.683 3.960 0.000 0.000 0.252 107 G C -0.223 174.722 174.900 0.076 0.000 1.024 107 G CA 0.101 45.280 45.100 0.133 0.000 0.755 107 G HN 0.284 nan 8.290 nan 0.000 0.507 108 L N -0.160 121.088 121.223 0.041 0.000 2.330 108 L HA 0.484 4.824 4.340 0.000 0.000 0.271 108 L C 0.515 177.385 176.870 0.000 0.000 1.013 108 L CA -1.188 53.636 54.840 -0.026 0.000 0.816 108 L CB 1.520 43.513 42.059 -0.110 0.000 1.287 108 L HN 0.177 nan 8.230 nan 0.000 0.435 109 N N 0.566 119.279 118.700 0.022 0.000 2.430 109 N HA 0.066 4.806 4.740 0.000 0.000 0.265 109 N C 0.516 176.071 175.510 0.075 0.000 1.100 109 N CA -0.064 53.009 53.050 0.039 0.000 0.961 109 N CB 1.632 40.144 38.487 0.041 0.000 1.075 109 N HN 0.590 nan 8.380 nan 0.000 0.478 110 T N 3.174 117.765 114.554 0.062 0.000 2.746 110 T HA -0.150 4.201 4.350 0.000 0.000 0.267 110 T C 1.672 176.472 174.700 0.167 0.000 1.039 110 T CA 1.226 63.389 62.100 0.105 0.000 1.142 110 T CB 0.015 68.918 68.868 0.059 0.000 0.866 110 T HN 0.581 nan 8.240 nan 0.000 0.444 111 Q N 0.560 120.423 119.800 0.105 0.000 2.061 111 Q HA -0.154 4.187 4.340 0.000 0.000 0.204 111 Q C 2.414 178.467 176.000 0.088 0.000 0.984 111 Q CA 1.526 57.381 55.803 0.087 0.000 0.846 111 Q CB -0.255 28.518 28.738 0.057 0.000 0.902 111 Q HN 0.460 nan 8.270 nan 0.000 0.421 112 N N 0.027 118.782 118.700 0.091 0.000 2.120 112 N HA -0.182 4.558 4.740 0.000 0.000 0.188 112 N C 1.489 177.058 175.510 0.099 0.000 1.024 112 N CA 1.080 54.177 53.050 0.079 0.000 0.852 112 N CB -0.282 38.248 38.487 0.071 0.000 1.003 112 N HN 0.185 nan 8.380 nan 0.000 0.424 113 F N 0.942 120.889 119.950 -0.005 0.000 2.095 113 F HA -0.122 4.405 4.527 0.000 0.000 0.298 113 F C 1.730 177.530 175.800 0.000 0.000 1.104 113 F CA 1.382 59.376 58.000 -0.011 0.000 1.232 113 F CB -0.303 38.681 39.000 -0.027 0.000 0.987 113 F HN 0.067 nan 8.300 nan 0.000 0.475 114 L N 0.188 121.411 121.223 -0.000 0.000 2.027 114 L HA -0.212 4.128 4.340 0.000 0.000 0.206 114 L C 2.600 179.400 176.870 -0.117 0.000 1.074 114 L CA 1.767 56.549 54.840 -0.096 0.000 0.745 114 L CB -0.889 41.205 42.059 0.058 0.000 0.898 114 L HN 0.121 nan 8.230 nan 0.000 0.433 115 K N 0.047 120.419 120.400 -0.047 0.000 2.044 115 K HA -0.200 4.120 4.320 0.000 0.000 0.210 115 K C 1.981 178.543 176.600 -0.064 0.000 1.049 115 K CA 2.136 58.401 56.287 -0.036 0.000 0.927 115 K CB -0.100 32.401 32.500 0.001 0.000 0.713 115 K HN 0.230 nan 8.250 nan 0.000 0.443 116 T N 0.409 114.915 114.554 -0.080 0.000 2.833 116 T HA -0.146 4.204 4.350 0.000 0.000 0.269 116 T C 2.040 176.639 174.700 -0.168 0.000 1.054 116 T CA 1.240 63.305 62.100 -0.058 0.000 1.135 116 T CB -0.460 68.398 68.868 -0.017 0.000 0.869 116 T HN 0.356 nan 8.240 nan 0.000 0.466 117 C N 1.651 120.766 119.300 -0.309 0.000 2.413 117 C HA -0.089 4.371 4.460 0.000 0.000 0.276 117 C C 2.806 177.663 174.990 -0.221 0.000 1.248 117 C CA 0.871 59.697 59.018 -0.320 0.000 1.742 117 C CB -1.316 26.192 27.740 -0.386 0.000 2.017 117 C HN 0.661 nan 8.230 nan 0.000 0.481 118 N N 0.707 119.310 118.700 -0.162 0.000 2.142 118 N HA -0.123 4.618 4.740 0.000 0.000 0.186 118 N C 1.631 177.071 175.510 -0.117 0.000 1.023 118 N CA 1.468 54.449 53.050 -0.114 0.000 0.852 118 N CB -0.221 38.223 38.487 -0.070 0.000 0.998 118 N HN 0.560 nan 8.380 nan 0.000 0.424 119 E N 0.057 120.189 120.200 -0.113 0.000 2.077 119 E HA -0.234 4.116 4.350 0.000 0.000 0.193 119 E C 1.739 178.125 176.600 -0.357 0.000 0.989 119 E CA 1.060 57.406 56.400 -0.090 0.000 0.800 119 E CB -0.135 29.603 29.700 0.064 0.000 0.746 119 E HN 0.536 nan 8.360 nan 0.000 0.452 120 E N 0.722 120.488 120.200 -0.723 0.000 2.031 120 E HA -0.226 4.125 4.350 0.000 0.000 0.193 120 E C 2.094 178.446 176.600 -0.414 0.000 0.994 120 E CA 1.098 56.796 56.400 -1.170 0.000 0.800 120 E CB -0.098 29.110 29.700 -0.821 0.000 0.752 120 E HN 0.225 nan 8.360 nan 0.000 0.447 121 A N 0.199 122.878 122.820 -0.235 0.000 1.908 121 A HA -0.215 4.105 4.320 0.000 0.000 0.218 121 A C 2.409 179.960 177.584 -0.056 0.000 1.181 121 A CA 2.262 54.238 52.037 -0.103 0.000 0.627 121 A CB -1.096 17.853 19.000 -0.085 0.000 0.818 121 A HN 0.377 nan 8.150 nan 0.000 0.445 122 T N -0.819 113.703 114.554 -0.053 0.000 2.746 122 T HA -0.117 4.233 4.350 0.000 0.000 0.267 122 T C 1.605 176.337 174.700 0.054 0.000 1.039 122 T CA 1.496 63.596 62.100 0.001 0.000 1.142 122 T CB -0.400 68.476 68.868 0.014 0.000 0.866 122 T HN 0.515 nan 8.240 nan 0.000 0.444 123 F N 2.010 121.919 119.950 -0.068 0.000 2.095 123 F HA -0.065 4.462 4.527 0.000 0.000 0.298 123 F C 1.915 177.807 175.800 0.153 0.000 1.104 123 F CA 0.913 58.942 58.000 0.048 0.000 1.232 123 F CB -0.629 38.400 39.000 0.048 0.000 0.987 123 F HN 0.088 nan 8.300 nan 0.000 0.475 124 I N 0.542 121.045 120.570 -0.112 0.000 2.163 124 I HA -0.340 3.830 4.170 0.000 0.000 0.243 124 I C 2.712 178.764 176.117 -0.108 0.000 1.085 124 I CA 1.437 62.688 61.300 -0.081 0.000 1.347 124 I CB -1.055 36.993 38.000 0.082 0.000 1.044 124 I HN 0.286 nan 8.210 nan 0.000 0.408 125 A N 0.803 123.582 122.820 -0.068 0.000 1.929 125 A HA -0.166 4.154 4.320 0.000 0.000 0.216 125 A C 2.066 179.614 177.584 -0.061 0.000 1.176 125 A CA 1.617 53.622 52.037 -0.054 0.000 0.628 125 A CB -0.579 18.414 19.000 -0.011 0.000 0.816 125 A HN 0.393 nan 8.150 nan 0.000 0.444 126 N N -0.950 117.720 118.700 -0.050 0.000 2.084 126 N HA -0.194 4.546 4.740 0.000 0.000 0.190 126 N C 1.417 176.924 175.510 -0.006 0.000 1.030 126 N CA 1.571 54.613 53.050 -0.013 0.000 0.849 126 N CB -0.623 37.888 38.487 0.041 0.000 1.012 126 N HN 0.760 nan 8.380 nan 0.000 0.423 127 W N 1.520 122.593 121.300 -0.379 0.000 2.333 127 W HA -0.024 4.636 4.660 0.000 0.000 0.316 127 W C 1.533 177.941 176.519 -0.184 0.000 1.215 127 W CA 1.255 58.377 57.345 -0.372 0.000 1.278 127 W CB -0.559 28.429 29.460 -0.787 0.000 1.154 127 W HN 0.014 nan 8.180 nan 0.000 0.486 128 L N -0.060 120.985 121.223 -0.295 0.000 2.817 128 L HA 0.122 4.463 4.340 0.000 0.000 0.248 128 L C 1.641 178.352 176.870 -0.265 0.000 1.133 128 L CA 0.017 54.591 54.840 -0.442 0.000 0.935 128 L CB -0.492 41.213 42.059 -0.590 0.000 1.266 128 L HN -0.123 nan 8.230 nan 0.000 0.535 129 N N 0.499 119.091 118.700 -0.179 0.000 2.223 129 N HA -0.179 4.562 4.740 0.000 0.000 0.185 129 N C 1.226 176.652 175.510 -0.140 0.000 1.016 129 N CA 1.362 54.316 53.050 -0.160 0.000 0.863 129 N CB 0.208 38.638 38.487 -0.095 0.000 0.983 129 N HN 0.238 nan 8.380 nan 0.000 0.429 130 D N -0.423 119.912 120.400 -0.109 0.000 2.202 130 D HA -0.085 4.556 4.640 0.000 0.000 0.214 130 D C 1.622 177.859 176.300 -0.106 0.000 0.967 130 D CA 0.617 54.565 54.000 -0.087 0.000 0.871 130 D CB -0.460 40.310 40.800 -0.050 0.000 1.020 130 D HN 0.316 nan 8.370 nan 0.000 0.474 131 E N -0.016 120.110 120.200 -0.123 0.000 2.058 131 E HA -0.175 4.175 4.350 0.000 0.000 0.194 131 E C -0.141 176.362 176.600 -0.162 0.000 0.997 131 E CA 1.143 57.465 56.400 -0.130 0.000 0.801 131 E CB 0.337 29.946 29.700 -0.151 0.000 0.746 131 E HN -0.027 nan 8.360 nan 0.000 0.450 132 D N -1.003 119.271 120.400 -0.209 0.000 2.527 132 D HA 0.069 4.710 4.640 0.000 0.000 0.242 132 D C -0.049 176.106 176.300 -0.241 0.000 1.285 132 D CA -0.180 53.693 54.000 -0.211 0.000 0.886 132 D CB 0.517 41.182 40.800 -0.224 0.000 1.402 132 D HN -0.002 nan 8.370 nan 0.000 0.528 133 K N 1.609 121.864 120.400 -0.242 0.000 2.097 133 K HA -0.104 4.216 4.320 0.000 0.000 0.206 133 K C 1.497 177.823 176.600 -0.457 0.000 1.049 133 K CA 0.962 57.035 56.287 -0.356 0.000 0.933 133 K CB 0.379 32.695 32.500 -0.306 0.000 0.717 133 K HN 0.131 nan 8.250 nan 0.000 0.442 134 K N 0.386 120.625 120.400 -0.269 0.000 2.057 134 K HA -0.146 4.175 4.320 0.000 0.000 0.207 134 K C 2.037 178.559 176.600 -0.129 0.000 1.049 134 K CA 1.073 57.258 56.287 -0.170 0.000 0.931 134 K CB -0.134 32.310 32.500 -0.093 0.000 0.714 134 K HN 0.069 nan 8.250 nan 0.000 0.440 135 L N 1.078 122.216 121.223 -0.143 0.000 2.046 135 L HA -0.191 4.149 4.340 0.000 0.000 0.208 135 L C 2.264 179.073 176.870 -0.101 0.000 1.077 135 L CA 2.083 56.862 54.840 -0.101 0.000 0.747 135 L CB -0.863 41.126 42.059 -0.117 0.000 0.896 135 L HN 0.220 nan 8.230 nan 0.000 0.432 136 S N -1.313 114.278 115.700 -0.182 0.000 2.359 136 S HA -0.293 4.178 4.470 0.000 0.000 0.224 136 S C 2.068 176.672 174.600 0.007 0.000 1.035 136 S CA 1.462 59.581 58.200 -0.134 0.000 1.018 136 S CB -0.970 62.114 63.200 -0.193 0.000 0.876 136 S HN 0.624 nan 8.310 nan 0.000 0.448 137 H N 1.179 120.215 119.070 -0.057 0.000 2.387 137 H HA 0.070 4.626 4.556 0.001 0.000 0.299 137 H C 2.108 177.418 175.328 -0.031 0.000 1.099 137 H CA 1.397 57.417 56.048 -0.047 0.000 1.315 137 H CB -0.791 28.938 29.762 -0.054 0.000 1.380 137 H HN 0.438 nan 8.280 nan 0.000 0.513 138 L N -0.000 121.282 121.223 0.099 0.000 2.109 138 L HA -0.041 4.299 4.340 0.000 0.000 0.207 138 L C 2.141 179.051 176.870 0.067 0.000 1.086 138 L CA 1.177 56.055 54.840 0.064 0.000 0.760 138 L CB -0.686 41.398 42.059 0.043 0.000 0.910 138 L HN 0.135 nan 8.230 nan 0.000 0.437 139 L N -1.513 119.749 121.223 0.064 0.000 2.131 139 L HA -0.037 4.303 4.340 0.000 0.000 0.206 139 L C 2.345 179.266 176.870 0.085 0.000 1.087 139 L CA 1.313 56.204 54.840 0.085 0.000 0.767 139 L CB -0.427 41.688 42.059 0.093 0.000 0.917 139 L HN 0.083 nan 8.230 nan 0.000 0.441 140 V N 1.157 121.111 119.914 0.067 0.000 2.231 140 V HA -0.230 3.890 4.120 0.000 0.000 0.248 140 V C -0.158 175.963 176.094 0.045 0.000 1.054 140 V CA 2.422 64.750 62.300 0.047 0.000 1.015 140 V CB -2.063 29.778 31.823 0.030 0.000 0.638 140 V HN 0.371 nan 8.190 nan 0.000 0.444 141 P HA -0.151 nan 4.420 nan 0.000 0.216 141 P C 1.836 179.189 177.300 0.089 0.000 1.150 141 P CA 1.651 64.791 63.100 0.067 0.000 0.843 141 P CB -0.330 31.410 31.700 0.067 0.000 0.787 142 C N -0.404 118.949 119.300 0.090 0.000 2.432 142 C HA 0.088 4.548 4.460 0.000 0.000 0.277 142 C C 2.039 177.080 174.990 0.086 0.000 1.249 142 C CA 0.674 59.748 59.018 0.094 0.000 1.725 142 C CB -1.583 26.217 27.740 0.100 0.000 2.028 142 C HN 0.254 nan 8.230 nan 0.000 0.477 146 L N 1.207 122.467 121.223 0.061 0.000 2.012 146 L HA -0.098 4.242 4.340 0.000 0.000 0.210 146 L C 2.653 179.558 176.870 0.058 0.000 1.073 146 L CA 2.019 56.905 54.840 0.077 0.000 0.748 146 L CB -0.493 41.621 42.059 0.092 0.000 0.891 146 L HN 0.156 nan 8.230 nan 0.000 0.431 147 R N -0.650 119.887 120.500 0.062 0.000 2.115 147 R HA -0.088 4.252 4.340 0.000 0.000 0.230 147 R C 2.152 178.522 176.300 0.117 0.000 1.111 147 R CA 1.183 57.348 56.100 0.108 0.000 0.976 147 R CB -1.285 29.060 30.300 0.075 0.000 0.870 147 R HN 0.364 nan 8.270 nan 0.000 0.445 148 L N 0.986 122.260 121.223 0.086 0.000 2.187 148 L HA -0.059 4.281 4.340 0.000 0.000 0.213 148 L C 2.018 178.897 176.870 0.015 0.000 1.100 148 L CA 1.847 56.742 54.840 0.092 0.000 0.765 148 L CB -0.903 41.216 42.059 0.101 0.000 0.904 148 L HN 0.211 nan 8.230 nan 0.000 0.437 149 G N 0.621 109.361 108.800 -0.100 0.000 2.514 149 G HA2 -0.336 3.624 3.960 0.000 0.000 0.217 149 G HA3 -0.336 3.624 3.960 0.000 0.000 0.217 149 G C 1.519 176.126 174.900 -0.489 0.000 1.198 149 G CA 1.379 46.312 45.100 -0.278 0.000 0.780 149 G HN 0.683 nan 8.290 nan 0.000 0.565 150 I N -1.022 119.132 120.570 -0.693 0.000 2.676 150 I HA 0.032 4.202 4.170 0.000 0.000 0.259 150 I C 2.293 178.200 176.117 -0.350 0.000 1.194 150 I CA 0.459 61.309 61.300 -0.750 0.000 1.473 150 I CB -0.254 36.949 38.000 -1.328 0.000 1.096 150 I HN 0.026 nan 8.210 nan 0.000 0.443 151 V N 1.915 121.722 119.914 -0.179 0.000 2.307 151 V HA -0.232 3.888 4.120 0.000 0.000 0.245 151 V C 2.573 178.760 176.094 0.155 0.000 1.045 151 V CA 2.076 64.379 62.300 0.005 0.000 1.024 151 V CB -0.552 31.365 31.823 0.156 0.000 0.651 151 V HN 0.426 nan 8.190 nan 0.000 0.449 152 I N -1.027 119.684 120.570 0.236 0.000 2.179 152 I HA -0.215 3.955 4.170 0.000 0.000 0.242 152 I C 2.388 178.677 176.117 0.285 0.000 1.088 152 I CA 1.661 63.167 61.300 0.342 0.000 1.357 152 I CB -0.402 37.818 38.000 0.367 0.000 1.051 152 I HN 0.198 nan 8.210 nan 0.000 0.409 153 F N 1.101 121.025 119.950 -0.043 0.000 2.134 153 F HA -0.197 4.330 4.527 0.000 0.000 0.299 153 F C 2.865 178.629 175.800 -0.061 0.000 1.097 153 F CA 1.191 59.158 58.000 -0.055 0.000 1.264 153 F CB -1.145 37.864 39.000 0.015 0.000 1.001 153 F HN -0.026 nan 8.300 nan 0.000 0.479 154 S N -0.022 115.770 115.700 0.153 0.000 2.353 154 S HA -0.278 4.192 4.470 0.000 0.000 0.222 154 S C 1.887 176.405 174.600 -0.137 0.000 1.035 154 S CA 1.627 59.824 58.200 -0.005 0.000 1.025 154 S CB -0.722 62.478 63.200 0.000 0.000 0.902 154 S HN 0.458 nan 8.310 nan 0.000 0.440 155 N N 0.730 119.313 118.700 -0.195 0.000 2.069 155 N HA -0.148 4.592 4.740 0.000 0.000 0.191 155 N C 1.488 176.865 175.510 -0.222 0.000 1.031 155 N CA 1.487 54.313 53.050 -0.373 0.000 0.852 155 N CB -0.445 37.522 38.487 -0.866 0.000 1.018 155 N HN 0.341 nan 8.380 nan 0.000 0.423 156 F N 0.634 120.429 119.950 -0.258 0.000 2.134 156 F HA 0.023 4.551 4.527 0.000 0.000 0.299 156 F C 1.859 177.500 175.800 -0.264 0.000 1.097 156 F CA 1.066 58.919 58.000 -0.246 0.000 1.264 156 F CB -0.258 38.564 39.000 -0.298 0.000 1.001 156 F HN 0.078 nan 8.300 nan 0.000 0.479 157 L N -0.305 120.783 121.223 -0.224 0.000 2.046 157 L HA -0.243 4.097 4.340 0.000 0.000 0.208 157 L C 2.412 179.085 176.870 -0.328 0.000 1.077 157 L CA 1.399 56.045 54.840 -0.323 0.000 0.747 157 L CB -0.648 41.154 42.059 -0.429 0.000 0.896 157 L HN 0.146 nan 8.230 nan 0.000 0.432 158 I N -1.007 119.376 120.570 -0.310 0.000 2.202 158 I HA -0.245 3.925 4.170 0.000 0.000 0.242 158 I C 2.608 178.465 176.117 -0.434 0.000 1.091 158 I CA 0.897 62.001 61.300 -0.327 0.000 1.368 158 I CB -0.342 37.495 38.000 -0.272 0.000 1.058 158 I HN 0.310 nan 8.210 nan 0.000 0.410 159 Q N 0.550 120.114 119.800 -0.393 0.000 2.226 159 Q HA -0.130 4.211 4.340 0.000 0.000 0.204 159 Q C 1.206 176.981 176.000 -0.375 0.000 0.975 159 Q CA 1.170 56.750 55.803 -0.371 0.000 0.866 159 Q CB -0.432 28.132 28.738 -0.290 0.000 0.915 159 Q HN 0.590 nan 8.270 nan 0.000 0.440 160 N N -0.065 118.394 118.700 -0.402 0.000 2.235 160 N HA 0.002 4.742 4.740 0.000 0.000 0.209 160 N C -0.751 174.748 175.510 -0.018 0.000 1.122 160 N CA -0.005 52.912 53.050 -0.222 0.000 0.845 160 N CB 0.365 38.577 38.487 -0.459 0.000 1.004 160 N HN 0.271 nan 8.380 nan 0.000 0.499 161 H N -1.402 117.563 119.070 -0.173 0.000 2.791 161 H HA -0.127 4.429 4.556 0.000 0.000 0.302 161 H C 0.521 175.796 175.328 -0.088 0.000 1.198 161 H CA 0.751 56.730 56.048 -0.114 0.000 1.145 161 H CB -2.099 27.612 29.762 -0.085 0.000 1.385 161 H HN -0.036 nan 8.280 nan 0.000 0.409 162 K N -0.021 120.342 120.400 -0.062 0.000 2.402 162 K HA 0.020 4.340 4.320 0.000 0.000 0.204 162 K C 1.347 177.849 176.600 -0.164 0.000 1.056 162 K CA 0.657 56.919 56.287 -0.043 0.000 1.069 162 K CB 0.497 33.020 32.500 0.037 0.000 0.888 162 K HN 0.660 nan 8.250 nan 0.000 0.546 163 D N 1.078 121.375 120.400 -0.171 0.000 2.144 163 D HA -0.183 4.457 4.640 0.000 0.000 0.200 163 D C 1.367 177.608 176.300 -0.099 0.000 0.978 163 D CA 1.061 54.952 54.000 -0.182 0.000 0.833 163 D CB 0.017 40.712 40.800 -0.175 0.000 0.961 163 D HN 0.269 nan 8.370 nan 0.000 0.470 164 K N 0.431 120.791 120.400 -0.066 0.000 2.057 164 K HA -0.098 4.222 4.320 0.000 0.000 0.206 164 K C 1.816 178.402 176.600 -0.024 0.000 1.050 164 K CA 1.261 57.530 56.287 -0.029 0.000 0.935 164 K CB 0.014 32.510 32.500 -0.007 0.000 0.715 164 K HN 0.053 nan 8.250 nan 0.000 0.439 165 D N 0.558 120.945 120.400 -0.023 0.000 2.144 165 D HA -0.144 4.496 4.640 0.000 0.000 0.200 165 D C 1.635 177.841 176.300 -0.156 0.000 0.978 165 D CA 0.834 54.856 54.000 0.037 0.000 0.833 165 D CB -0.232 40.709 40.800 0.236 0.000 0.961 165 D HN 0.068 nan 8.370 nan 0.000 0.470 166 F N 1.131 120.625 119.950 -0.759 0.000 2.102 166 F HA -0.174 4.354 4.527 0.001 0.000 0.298 166 F C 2.085 177.670 175.800 -0.358 0.000 1.105 166 F CA 0.837 58.247 58.000 -0.983 0.000 1.239 166 F CB -0.256 38.138 39.000 -1.011 0.000 0.991 166 F HN -0.087 nan 8.300 nan 0.000 0.474 167 L N 0.979 122.165 121.223 -0.063 0.000 2.012 167 L HA -0.083 4.258 4.340 0.000 0.000 0.210 167 L C 2.481 179.306 176.870 -0.074 0.000 1.073 167 L CA 2.159 56.966 54.840 -0.055 0.000 0.748 167 L CB -1.576 40.485 42.059 0.004 0.000 0.891 167 L HN 0.189 nan 8.230 nan 0.000 0.431 168 A N -0.841 121.961 122.820 -0.031 0.000 1.873 168 A HA -0.313 4.008 4.320 0.000 0.000 0.218 168 A C 2.325 179.909 177.584 0.001 0.000 1.193 168 A CA 2.145 54.181 52.037 -0.000 0.000 0.629 168 A CB -1.359 17.665 19.000 0.040 0.000 0.826 168 A HN 0.560 nan 8.150 nan 0.000 0.447 169 F N -0.098 119.783 119.950 -0.115 0.000 2.171 169 F HA -0.127 4.400 4.527 0.001 0.000 0.300 169 F C 1.830 177.506 175.800 -0.206 0.000 1.090 169 F CA 1.653 59.594 58.000 -0.098 0.000 1.293 169 F CB -0.240 38.792 39.000 0.054 0.000 1.013 169 F HN 0.198 nan 8.300 nan 0.000 0.486 170 L N 0.851 121.996 121.223 -0.129 0.000 2.191 170 L HA -0.198 4.142 4.340 0.000 0.000 0.212 170 L C 1.894 178.667 176.870 -0.162 0.000 1.103 170 L CA 1.682 56.390 54.840 -0.220 0.000 0.769 170 L CB -1.058 40.780 42.059 -0.368 0.000 0.908 170 L HN 0.097 nan 8.230 nan 0.000 0.438 171 N N -0.945 117.677 118.700 -0.130 0.000 2.207 171 N HA -0.152 4.588 4.740 0.000 0.000 0.182 171 N C 1.920 177.346 175.510 -0.139 0.000 1.020 171 N CA 1.117 54.108 53.050 -0.099 0.000 0.858 171 N CB -0.277 38.175 38.487 -0.059 0.000 0.991 171 N HN 0.194 nan 8.380 nan 0.000 0.427 172 K N 1.352 121.635 120.400 -0.195 0.000 1.987 172 K HA -0.060 4.260 4.320 0.000 0.000 0.216 172 K C 1.582 178.015 176.600 -0.279 0.000 1.051 172 K CA 1.830 57.972 56.287 -0.243 0.000 0.942 172 K CB -0.637 31.665 32.500 -0.330 0.000 0.722 172 K HN 0.413 nan 8.250 nan 0.000 0.444 173 N N -0.787 117.670 118.700 -0.405 0.000 2.388 173 N HA 0.030 4.770 4.740 0.000 0.000 0.176 173 N C -0.560 174.831 175.510 -0.199 0.000 1.062 173 N CA 0.650 53.490 53.050 -0.349 0.000 0.895 173 N CB 0.695 38.854 38.487 -0.547 0.000 1.018 173 N HN 0.274 nan 8.380 nan 0.000 0.456 174 E N 0.316 120.413 120.200 -0.171 0.000 2.246 174 E HA -0.191 4.159 4.350 0.000 0.000 0.211 174 E C -0.987 175.561 176.600 -0.086 0.000 1.278 174 E CA 0.363 56.696 56.400 -0.112 0.000 0.694 174 E CB -2.329 27.316 29.700 -0.091 0.000 1.166 174 E HN 0.536 nan 8.360 nan 0.000 0.370 175 N N -0.519 118.140 118.700 -0.067 0.000 2.812 175 N HA 0.245 4.985 4.740 0.000 0.000 0.262 175 N C 0.288 175.816 175.510 0.030 0.000 1.241 175 N CA -0.418 52.621 53.050 -0.018 0.000 0.854 175 N CB 0.954 39.441 38.487 -0.001 0.000 1.506 175 N HN 0.096 nan 8.380 nan 0.000 0.576 176 L N 2.458 123.704 121.223 0.037 0.000 1.971 176 L HA -0.085 4.256 4.340 0.000 0.000 0.215 176 L C 2.439 179.437 176.870 0.213 0.000 1.072 176 L CA 2.523 57.456 54.840 0.154 0.000 0.758 176 L CB -0.491 41.692 42.059 0.208 0.000 0.889 176 L HN 0.720 nan 8.230 nan 0.000 0.433 177 A N -1.127 121.778 122.820 0.140 0.000 1.972 177 A HA -0.206 4.115 4.320 0.000 0.000 0.219 177 A C 2.231 179.903 177.584 0.146 0.000 1.169 177 A CA 1.853 53.965 52.037 0.125 0.000 0.635 177 A CB -0.789 18.238 19.000 0.045 0.000 0.810 177 A HN 0.357 nan 8.150 nan 0.000 0.446 178 L N -0.512 120.793 121.223 0.137 0.000 2.072 178 L HA 0.040 4.380 4.340 0.000 0.000 0.205 178 L C 2.660 179.656 176.870 0.210 0.000 1.079 178 L CA 1.990 56.930 54.840 0.166 0.000 0.752 178 L CB -0.712 41.451 42.059 0.173 0.000 0.906 178 L HN 0.318 nan 8.230 nan 0.000 0.436 179 A N -0.643 122.318 122.820 0.234 0.000 1.877 179 A HA -0.230 4.091 4.320 0.000 0.000 0.216 179 A C 2.156 179.891 177.584 0.252 0.000 1.186 179 A CA 1.867 53.941 52.037 0.063 0.000 0.620 179 A CB -0.650 18.162 19.000 -0.313 0.000 0.822 179 A HN 0.592 nan 8.150 nan 0.000 0.443 180 E N -0.058 120.408 120.200 0.443 0.000 2.051 180 E HA -0.174 4.177 4.350 0.000 0.000 0.192 180 E C 1.810 178.592 176.600 0.304 0.000 0.991 180 E CA 1.146 57.880 56.400 0.556 0.000 0.799 180 E CB -0.220 29.861 29.700 0.636 0.000 0.748 180 E HN 0.545 nan 8.360 nan 0.000 0.449 181 N N 0.768 119.583 118.700 0.191 0.000 2.223 181 N HA -0.179 4.561 4.740 0.000 0.000 0.185 181 N C 1.807 177.314 175.510 -0.005 0.000 1.016 181 N CA 0.930 54.031 53.050 0.085 0.000 0.863 181 N CB -0.073 38.452 38.487 0.063 0.000 0.983 181 N HN 0.128 nan 8.380 nan 0.000 0.429 182 E N 0.209 120.366 120.200 -0.072 0.000 2.051 182 E HA -0.057 4.293 4.350 0.000 0.000 0.192 182 E C 1.349 177.714 176.600 -0.392 0.000 0.991 182 E CA 1.295 57.500 56.400 -0.326 0.000 0.799 182 E CB -0.175 29.068 29.700 -0.762 0.000 0.748 182 E HN 0.289 nan 8.360 nan 0.000 0.449 183 F N -1.068 118.807 119.950 -0.126 0.000 2.505 183 F HA 0.145 4.673 4.527 0.000 0.000 0.289 183 F C 1.657 177.421 175.800 -0.060 0.000 1.101 183 F CA 0.308 58.272 58.000 -0.060 0.000 1.446 183 F CB 0.389 39.436 39.000 0.078 0.000 1.123 183 F HN 0.033 nan 8.300 nan 0.000 0.564 184 L N -1.576 119.701 121.223 0.091 0.000 2.672 184 L HA 0.413 4.753 4.340 0.000 0.000 0.236 184 L C 1.773 178.600 176.870 -0.073 0.000 1.092 184 L CA 1.110 55.912 54.840 -0.063 0.000 0.887 184 L CB -1.080 40.787 42.059 -0.320 0.000 1.168 184 L HN 0.313 nan 8.230 nan 0.000 0.502 185 G N 1.110 109.894 108.800 -0.026 0.000 2.162 185 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 185 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 185 G C 0.088 174.989 174.900 0.001 0.000 0.976 185 G CA 0.555 45.638 45.100 -0.027 0.000 0.655 185 G HN 0.279 nan 8.290 nan 0.000 0.533 186 V N 0.734 120.677 119.914 0.050 0.000 3.147 186 V HA 0.607 4.727 4.120 0.000 0.000 0.299 186 V C -1.258 175.010 176.094 0.290 0.000 1.302 186 V CA -0.314 62.059 62.300 0.121 0.000 1.015 186 V CB 2.045 33.923 31.823 0.091 0.000 1.086 186 V HN 0.501 nan 8.190 nan 0.000 0.437 187 D N 4.065 124.606 120.400 0.235 0.000 2.294 187 D HA 0.226 4.866 4.640 0.000 0.000 0.250 187 D C 0.984 177.340 176.300 0.094 0.000 1.058 187 D CA 0.018 54.131 54.000 0.188 0.000 0.950 187 D CB 1.111 41.915 40.800 0.007 0.000 1.158 187 D HN 0.872 nan 8.370 nan 0.000 0.453 188 H N 0.295 119.214 119.070 -0.251 0.000 2.457 188 H HA -0.031 4.526 4.556 0.000 0.000 0.294 188 H C 1.768 176.989 175.328 -0.179 0.000 1.064 188 H CA 0.414 56.062 56.048 -0.666 0.000 1.330 188 H CB 0.050 29.110 29.762 -1.170 0.000 1.395 188 H HN 0.377 nan 8.280 nan 0.000 0.541 189 I N 1.399 121.772 120.570 -0.330 0.000 2.202 189 I HA -0.229 3.941 4.170 0.000 0.000 0.242 189 I C 2.464 178.559 176.117 -0.037 0.000 1.091 189 I CA 1.103 62.319 61.300 -0.140 0.000 1.368 189 I CB -0.200 37.681 38.000 -0.198 0.000 1.058 189 I HN 0.197 nan 8.210 nan 0.000 0.410 190 S N 0.881 116.574 115.700 -0.011 0.000 2.368 190 S HA -0.216 4.254 4.470 0.000 0.000 0.225 190 S C 1.871 176.542 174.600 0.119 0.000 1.030 190 S CA 1.465 59.694 58.200 0.049 0.000 0.999 190 S CB -0.513 62.721 63.200 0.057 0.000 0.844 190 S HN 0.434 nan 8.310 nan 0.000 0.459 191 F N 2.294 122.280 119.950 0.060 0.000 2.186 191 F HA 0.017 4.544 4.527 0.000 0.000 0.299 191 F C 1.771 177.622 175.800 0.086 0.000 1.090 191 F CA 0.911 58.976 58.000 0.110 0.000 1.307 191 F CB -0.393 38.745 39.000 0.231 0.000 1.019 191 F HN 0.079 nan 8.300 nan 0.000 0.489 192 L N 0.010 121.184 121.223 -0.082 0.000 2.012 192 L HA -0.185 4.155 4.340 0.000 0.000 0.210 192 L C 2.823 179.532 176.870 -0.268 0.000 1.073 192 L CA 1.485 56.191 54.840 -0.222 0.000 0.748 192 L CB -1.617 40.401 42.059 -0.069 0.000 0.891 192 L HN 0.354 nan 8.230 nan 0.000 0.431 193 G N -0.253 108.476 108.800 -0.118 0.000 2.476 193 G HA2 -0.363 3.598 3.960 0.000 0.000 0.218 193 G HA3 -0.363 3.598 3.960 0.000 0.000 0.218 193 G C 1.469 176.375 174.900 0.009 0.000 1.164 193 G CA 0.970 46.045 45.100 -0.042 0.000 0.768 193 G HN 0.354 nan 8.290 nan 0.000 0.560 194 F N 0.961 120.804 119.950 -0.178 0.000 2.075 194 F HA -0.041 4.486 4.527 0.000 0.000 0.297 194 F C 2.321 177.887 175.800 -0.391 0.000 1.113 194 F CA 1.634 59.506 58.000 -0.214 0.000 1.218 194 F CB -0.422 38.444 39.000 -0.224 0.000 0.984 194 F HN 0.120 nan 8.300 nan 0.000 0.472 195 L N 0.698 121.535 121.223 -0.643 0.000 1.989 195 L HA -0.209 4.131 4.340 0.000 0.000 0.211 195 L C 2.124 178.464 176.870 -0.884 0.000 1.071 195 L CA 1.956 56.209 54.840 -0.979 0.000 0.749 195 L CB -0.947 40.407 42.059 -1.175 0.000 0.890 195 L HN 0.300 nan 8.230 nan 0.000 0.431 196 L N -1.726 119.081 121.223 -0.693 0.000 2.109 196 L HA -0.173 4.168 4.340 0.000 0.000 0.207 196 L C 2.657 179.357 176.870 -0.283 0.000 1.086 196 L CA 0.729 55.158 54.840 -0.685 0.000 0.760 196 L CB -1.042 40.575 42.059 -0.736 0.000 0.910 196 L HN 0.400 nan 8.230 nan 0.000 0.437 197 H N 0.160 119.090 119.070 -0.233 0.000 2.319 197 H HA -0.183 4.373 4.556 0.000 0.000 0.299 197 H C 2.393 177.647 175.328 -0.123 0.000 1.092 197 H CA 1.786 57.759 56.048 -0.125 0.000 1.302 197 H CB -0.009 29.660 29.762 -0.155 0.000 1.373 197 H HN 0.110 nan 8.280 nan 0.000 0.497 198 R N 0.391 120.777 120.500 -0.191 0.000 2.127 198 R HA -0.149 4.191 4.340 0.000 0.000 0.238 198 R C 1.276 177.678 176.300 0.169 0.000 1.134 198 R CA 1.096 57.086 56.100 -0.183 0.000 0.975 198 R CB -0.492 29.465 30.300 -0.571 0.000 0.865 198 R HN 0.254 nan 8.270 nan 0.000 0.447 199 W N 1.236 122.518 121.300 -0.031 0.000 3.388 199 W HA 0.327 4.987 4.660 0.001 0.000 0.324 199 W C -0.180 176.519 176.519 0.300 0.000 1.250 199 W CA -0.469 56.963 57.345 0.145 0.000 1.809 199 W CB -0.610 28.962 29.460 0.187 0.000 1.083 199 W HN 0.191 nan 8.180 nan 0.000 0.685 200 N N -0.479 118.466 118.700 0.408 0.000 2.754 200 N HA -0.218 4.523 4.740 0.000 0.000 0.248 200 N C -0.503 175.186 175.510 0.299 0.000 1.093 200 N CA 0.909 54.128 53.050 0.282 0.000 0.699 200 N CB -1.975 36.622 38.487 0.183 0.000 1.016 200 N HN -0.027 nan 8.380 nan 0.000 0.552 201 F N 1.208 121.194 119.950 0.061 0.000 2.403 201 F HA 0.191 4.718 4.527 0.000 0.000 0.320 201 F C 1.579 177.376 175.800 -0.005 0.000 1.176 201 F CA -0.872 57.143 58.000 0.025 0.000 1.206 201 F CB 0.320 39.321 39.000 0.002 0.000 1.235 201 F HN -0.044 nan 8.300 nan 0.000 0.565 202 D N 0.731 121.210 120.400 0.131 0.000 2.414 202 D HA -0.012 4.628 4.640 0.000 0.000 0.242 202 D C 0.688 177.023 176.300 0.058 0.000 1.129 202 D CA 0.084 54.130 54.000 0.076 0.000 0.885 202 D CB 0.665 41.492 40.800 0.045 0.000 1.198 202 D HN 0.365 nan 8.370 nan 0.000 0.437 203 D N 2.117 122.545 120.400 0.046 0.000 2.178 203 D HA -0.123 4.517 4.640 0.000 0.000 0.201 203 D C 1.978 178.290 176.300 0.021 0.000 0.980 203 D CA 0.627 54.647 54.000 0.033 0.000 0.842 203 D CB 0.097 40.941 40.800 0.073 0.000 0.948 203 D HN 0.218 nan 8.370 nan 0.000 0.472 204 V N 1.126 121.054 119.914 0.024 0.000 2.295 204 V HA -0.201 3.920 4.120 0.000 0.000 0.246 204 V C 2.583 178.695 176.094 0.030 0.000 1.049 204 V CA 1.172 63.483 62.300 0.017 0.000 1.024 204 V CB -0.469 31.364 31.823 0.016 0.000 0.648 204 V HN 0.201 nan 8.190 nan 0.000 0.447 205 L N -0.366 120.884 121.223 0.046 0.000 1.989 205 L HA -0.217 4.123 4.340 0.000 0.000 0.211 205 L C 2.333 179.232 176.870 0.048 0.000 1.071 205 L CA 1.995 56.876 54.840 0.067 0.000 0.749 205 L CB -0.278 41.848 42.059 0.111 0.000 0.890 205 L HN 0.215 nan 8.230 nan 0.000 0.431 206 I N 0.024 120.597 120.570 0.006 0.000 2.127 206 I HA -0.340 3.830 4.170 0.000 0.000 0.241 206 I C 2.449 178.572 176.117 0.009 0.000 1.075 206 I CA 1.875 63.133 61.300 -0.070 0.000 1.334 206 I CB -0.424 37.400 38.000 -0.294 0.000 1.040 206 I HN 0.345 nan 8.210 nan 0.000 0.405 207 E N 0.314 120.542 120.200 0.047 0.000 2.204 207 E HA -0.146 4.205 4.350 0.000 0.000 0.194 207 E C 2.282 178.979 176.600 0.162 0.000 0.989 207 E CA 1.263 57.747 56.400 0.139 0.000 0.824 207 E CB -0.037 29.685 29.700 0.036 0.000 0.756 207 E HN 0.410 nan 8.360 nan 0.000 0.477 208 S N 0.940 116.694 115.700 0.091 0.000 2.368 208 S HA -0.148 4.322 4.470 0.000 0.000 0.225 208 S C 2.018 176.694 174.600 0.127 0.000 1.030 208 S CA 0.876 59.138 58.200 0.103 0.000 0.999 208 S CB -0.141 63.112 63.200 0.088 0.000 0.844 208 S HN 0.211 nan 8.310 nan 0.000 0.459 209 I N 0.868 121.498 120.570 0.100 0.000 2.252 209 I HA -0.185 3.985 4.170 0.000 0.000 0.245 209 I C 2.226 178.387 176.117 0.073 0.000 1.102 209 I CA 0.782 62.127 61.300 0.076 0.000 1.385 209 I CB -0.375 37.649 38.000 0.039 0.000 1.064 209 I HN 0.341 nan 8.210 nan 0.000 0.414 210 C N 0.029 119.393 119.300 0.106 0.000 2.435 210 C HA -0.116 4.344 4.460 0.000 0.000 0.279 210 C C 2.156 177.121 174.990 -0.042 0.000 1.321 210 C CA 0.463 59.513 59.018 0.053 0.000 1.752 210 C CB -1.114 26.690 27.740 0.106 0.000 1.959 210 C HN 0.387 nan 8.230 nan 0.000 0.500 211 F N -0.337 119.595 119.950 -0.030 0.000 2.660 211 F HA 0.168 4.695 4.527 0.000 0.000 0.302 211 F C 1.811 177.575 175.800 -0.061 0.000 1.103 211 F CA 0.118 58.083 58.000 -0.059 0.000 1.340 211 F CB -0.502 38.452 39.000 -0.076 0.000 1.048 211 F HN -0.018 nan 8.300 nan 0.000 0.551 212 V N 0.733 120.695 119.914 0.081 0.000 2.392 212 V HA -0.255 3.865 4.120 0.000 0.000 0.249 212 V C 2.463 178.580 176.094 0.038 0.000 1.059 212 V CA 1.978 64.315 62.300 0.062 0.000 1.051 212 V CB -0.125 31.732 31.823 0.057 0.000 0.658 212 V HN 0.220 nan 8.190 nan 0.000 0.455 213 R N 0.600 121.099 120.500 -0.002 0.000 2.193 213 R HA 0.048 4.388 4.340 0.000 0.000 0.213 213 R C 1.177 177.498 176.300 0.036 0.000 1.055 213 R CA 1.222 57.330 56.100 0.015 0.000 0.995 213 R CB -0.696 29.590 30.300 -0.022 0.000 0.893 213 R HN 0.741 nan 8.270 nan 0.000 0.459 214 T N -2.028 112.510 114.554 -0.026 0.000 3.658 214 T HA 0.250 4.601 4.350 0.000 0.000 0.245 214 T C -2.192 172.414 174.700 -0.157 0.000 1.292 214 T CA -1.403 60.626 62.100 -0.118 0.000 1.598 214 T CB 1.609 70.342 68.868 -0.225 0.000 0.861 214 T HN -0.120 nan 8.240 nan 0.000 0.663 215 P HA -0.208 nan 4.420 nan 0.000 0.218 215 P C 1.718 178.785 177.300 -0.388 0.000 1.148 215 P CA 1.419 64.303 63.100 -0.360 0.000 0.822 215 P CB -0.193 31.007 31.700 -0.833 0.000 0.784 216 H N 0.051 118.987 119.070 -0.224 0.000 2.457 216 H HA 0.073 4.630 4.556 0.000 0.000 0.297 216 H C 1.474 176.860 175.328 0.096 0.000 1.092 216 H CA 1.509 57.593 56.048 0.060 0.000 1.309 216 H CB -1.089 28.768 29.762 0.158 0.000 1.382 216 H HN 0.096 nan 8.280 nan 0.000 0.535 217 A N 1.203 123.845 122.820 -0.296 0.000 2.218 217 A HA 0.485 4.805 4.320 0.000 0.000 0.209 217 A C 1.587 179.169 177.584 -0.002 0.000 1.168 217 A CA 0.263 52.280 52.037 -0.032 0.000 0.804 217 A CB -0.390 18.605 19.000 -0.009 0.000 0.834 217 A HN 0.623 nan 8.150 nan 0.000 0.482 218 A N 0.648 123.336 122.820 -0.220 0.000 2.406 218 A HA 0.472 4.792 4.320 0.000 0.000 0.243 218 A C 0.581 177.934 177.584 -0.386 0.000 1.082 218 A CA -0.585 51.006 52.037 -0.743 0.000 0.786 218 A CB 0.085 18.762 19.000 -0.539 0.000 1.029 218 A HN 0.610 nan 8.150 nan 0.000 0.495 219 R N 0.493 120.748 120.500 -0.409 0.000 2.811 219 R HA 0.084 4.425 4.340 0.000 0.000 0.265 219 R C 1.153 177.384 176.300 -0.115 0.000 1.026 219 R CA 0.344 56.329 56.100 -0.191 0.000 1.142 219 R CB 0.109 30.317 30.300 -0.152 0.000 1.027 219 R HN 0.811 nan 8.270 nan 0.000 0.465 220 E N 1.300 121.468 120.200 -0.054 0.000 2.097 220 E HA -0.207 4.143 4.350 0.000 0.000 0.196 220 E C 1.742 178.331 176.600 -0.017 0.000 1.000 220 E CA 2.022 58.412 56.400 -0.017 0.000 0.804 220 E CB 0.005 29.700 29.700 -0.008 0.000 0.740 220 E HN 0.486 nan 8.360 nan 0.000 0.454 221 K N -1.039 119.342 120.400 -0.031 0.000 2.365 221 K HA 0.078 4.399 4.320 0.000 0.000 0.199 221 K C 1.946 178.533 176.600 -0.021 0.000 1.045 221 K CA 0.852 57.125 56.287 -0.023 0.000 0.962 221 K CB -0.078 32.408 32.500 -0.023 0.000 0.759 221 K HN 0.402 nan 8.250 nan 0.000 0.469 222 V N 0.157 120.044 119.914 -0.045 0.000 3.125 222 V HA 0.041 4.161 4.120 0.000 0.000 0.249 222 V C 2.063 178.158 176.094 0.002 0.000 1.113 222 V CA 0.935 63.206 62.300 -0.048 0.000 1.106 222 V CB -0.155 31.582 31.823 -0.145 0.000 0.768 222 V HN 0.323 nan 8.190 nan 0.000 0.468 223 K N 0.703 121.118 120.400 0.024 0.000 2.074 223 K HA -0.265 4.055 4.320 0.000 0.000 0.209 223 K C 2.235 179.015 176.600 0.301 0.000 1.048 223 K CA 1.892 58.260 56.287 0.134 0.000 0.926 223 K CB -0.176 32.449 32.500 0.208 0.000 0.713 223 K HN 0.352 nan 8.250 nan 0.000 0.444 224 K N 0.813 121.344 120.400 0.219 0.000 2.032 224 K HA -0.166 4.154 4.320 0.000 0.000 0.209 224 K C 2.142 178.940 176.600 0.331 0.000 1.048 224 K CA 2.080 58.516 56.287 0.249 0.000 0.927 224 K CB -0.055 32.470 32.500 0.042 0.000 0.712 224 K HN 0.176 nan 8.250 nan 0.000 0.441 225 S N 0.173 115.993 115.700 0.200 0.000 2.387 225 S HA -0.003 4.468 4.470 0.000 0.000 0.226 225 S C 2.226 176.944 174.600 0.197 0.000 1.026 225 S CA 0.654 58.964 58.200 0.183 0.000 0.972 225 S CB -0.227 63.037 63.200 0.107 0.000 0.814 225 S HN 0.408 nan 8.310 nan 0.000 0.477 226 A N 1.051 123.965 122.820 0.156 0.000 1.877 226 A HA -0.001 4.319 4.320 0.000 0.000 0.216 226 A C 2.036 179.701 177.584 0.136 0.000 1.186 226 A CA 1.470 53.574 52.037 0.111 0.000 0.620 226 A CB -1.254 17.764 19.000 0.029 0.000 0.822 226 A HN 0.534 nan 8.150 nan 0.000 0.443 227 Y N -0.107 120.330 120.300 0.227 0.000 2.128 227 Y HA -0.148 4.402 4.550 0.000 0.000 0.284 227 Y C 2.962 178.996 175.900 0.223 0.000 1.154 227 Y CA 1.260 59.508 58.100 0.247 0.000 1.149 227 Y CB -0.600 38.061 38.460 0.336 0.000 0.976 227 Y HN 0.328 nan 8.280 nan 0.000 0.505 228 A N -0.682 122.407 122.820 0.448 0.000 1.930 228 A HA -0.151 4.169 4.320 0.000 0.000 0.217 228 A C 2.162 179.979 177.584 0.389 0.000 1.175 228 A CA 1.468 53.752 52.037 0.412 0.000 0.627 228 A CB -0.994 18.239 19.000 0.389 0.000 0.815 228 A HN 0.423 nan 8.150 nan 0.000 0.443 229 L N -0.191 121.208 121.223 0.292 0.000 2.017 229 L HA -0.047 4.293 4.340 0.000 0.000 0.208 229 L C 2.668 179.669 176.870 0.218 0.000 1.073 229 L CA 2.201 57.184 54.840 0.237 0.000 0.745 229 L CB -0.822 41.343 42.059 0.177 0.000 0.894 229 L HN 0.328 nan 8.230 nan 0.000 0.432 230 A N -0.447 122.499 122.820 0.209 0.000 1.933 230 A HA -0.170 4.150 4.320 0.000 0.000 0.218 230 A C 2.279 180.032 177.584 0.281 0.000 1.175 230 A CA 1.967 54.132 52.037 0.212 0.000 0.628 230 A CB -0.853 18.274 19.000 0.212 0.000 0.814 230 A HN 0.505 nan 8.150 nan 0.000 0.444 231 I N -0.337 120.378 120.570 0.241 0.000 2.163 231 I HA -0.255 3.915 4.170 0.000 0.000 0.243 231 I C 2.617 178.803 176.117 0.115 0.000 1.085 231 I CA 1.879 63.260 61.300 0.134 0.000 1.347 231 I CB -0.578 37.426 38.000 0.007 0.000 1.044 231 I HN 0.271 nan 8.210 nan 0.000 0.408 232 T N -0.512 114.169 114.554 0.211 0.000 2.746 232 T HA -0.238 4.112 4.350 0.000 0.000 0.267 232 T C 1.564 176.416 174.700 0.254 0.000 1.039 232 T CA 1.862 64.140 62.100 0.297 0.000 1.142 232 T CB -0.385 68.728 68.868 0.407 0.000 0.866 232 T HN 0.375 nan 8.240 nan 0.000 0.444 233 D N 0.495 121.007 120.400 0.187 0.000 2.144 233 D HA -0.145 4.496 4.640 0.000 0.000 0.199 233 D C 2.017 178.334 176.300 0.029 0.000 0.984 233 D CA 0.995 55.062 54.000 0.112 0.000 0.834 233 D CB -0.165 40.666 40.800 0.050 0.000 0.955 233 D HN 0.449 nan 8.370 nan 0.000 0.465 234 H N -0.423 118.669 119.070 0.036 0.000 2.421 234 H HA -0.040 4.516 4.556 0.000 0.000 0.298 234 H C 2.116 177.377 175.328 -0.112 0.000 1.087 234 H CA 0.911 56.949 56.048 -0.017 0.000 1.330 234 H CB 0.106 29.839 29.762 -0.048 0.000 1.388 234 H HN 0.291 nan 8.280 nan 0.000 0.526 235 L N -1.099 120.072 121.223 -0.087 0.000 2.209 235 L HA -0.053 4.287 4.340 0.000 0.000 0.207 235 L C 1.212 177.691 176.870 -0.650 0.000 1.094 235 L CA 0.760 55.336 54.840 -0.440 0.000 0.790 235 L CB -0.016 41.626 42.059 -0.695 0.000 0.932 235 L HN 0.093 nan 8.230 nan 0.000 0.447 236 F N -0.447 119.447 119.950 -0.094 0.000 2.746 236 F HA 0.372 4.899 4.527 0.001 0.000 0.320 236 F C 1.270 177.056 175.800 -0.024 0.000 1.097 236 F CA -0.774 57.182 58.000 -0.075 0.000 1.195 236 F CB 0.021 38.975 39.000 -0.077 0.000 1.056 236 F HN -0.197 nan 8.300 nan 0.000 0.562 237 A N 1.576 124.468 122.820 0.120 0.000 2.567 237 A HA 0.142 4.462 4.320 0.000 0.000 0.240 237 A C -1.399 176.266 177.584 0.134 0.000 1.053 237 A CA -0.741 51.373 52.037 0.129 0.000 0.755 237 A CB -0.158 18.901 19.000 0.098 0.000 0.978 237 A HN 0.096 nan 8.150 nan 0.000 0.507 238 P HA -0.172 nan 4.420 nan 0.000 0.216 238 P C 0.671 177.971 177.300 0.000 0.000 1.153 238 P CA 1.884 65.043 63.100 0.098 0.000 0.858 238 P CB -0.000 31.773 31.700 0.122 0.000 0.789 239 H N -1.346 117.788 119.070 0.106 0.000 2.372 239 H HA -0.021 4.535 4.556 0.000 0.000 0.301 239 H C 0.819 176.183 175.328 0.060 0.000 1.065 239 H CA 1.703 57.803 56.048 0.087 0.000 1.364 239 H CB -0.217 29.602 29.762 0.095 0.000 1.406 239 H HN 0.281 nan 8.280 nan 0.000 0.521 240 D N -1.285 119.214 120.400 0.166 0.000 2.562 240 D HA 0.117 4.757 4.640 0.000 0.000 0.246 240 D C 0.866 177.205 176.300 0.065 0.000 1.347 240 D CA -0.131 53.933 54.000 0.106 0.000 0.800 240 D CB -0.608 40.263 40.800 0.117 0.000 1.111 240 D HN 0.210 nan 8.370 nan 0.000 0.508 241 G N 0.378 109.198 108.800 0.033 0.000 2.265 241 G HA2 0.263 4.223 3.960 0.000 0.000 0.240 241 G HA3 0.263 4.223 3.960 0.000 0.000 0.240 241 G C 0.780 175.613 174.900 -0.111 0.000 1.270 241 G CA 0.574 45.647 45.100 -0.045 0.000 0.901 241 G HN 0.227 nan 8.290 nan 0.000 0.507 242 S N -0.391 115.225 115.700 -0.140 0.000 3.382 242 S HA -0.261 4.209 4.470 0.000 0.000 0.293 242 S C 1.336 175.885 174.600 -0.085 0.000 1.262 242 S CA 0.871 58.967 58.200 -0.172 0.000 0.969 242 S CB -2.015 61.008 63.200 -0.295 0.000 1.136 242 S HN 1.983 nan 8.310 nan 0.000 0.635 243 S N 1.216 116.908 115.700 -0.013 0.000 2.580 243 S HA 0.269 4.739 4.470 0.000 0.000 0.261 243 S C -1.037 173.579 174.600 0.027 0.000 1.366 243 S CA -0.602 57.615 58.200 0.029 0.000 0.996 243 S CB 0.193 63.447 63.200 0.091 0.000 0.902 243 S HN 0.083 nan 8.310 nan 0.000 0.566 244 P HA -0.084 nan 4.420 nan 0.000 0.215 244 P C 1.290 178.617 177.300 0.046 0.000 1.157 244 P CA 0.953 64.069 63.100 0.026 0.000 0.868 244 P CB -0.139 31.583 31.700 0.037 0.000 0.788 245 F N 0.743 120.683 119.950 -0.016 0.000 2.095 245 F HA -0.223 4.305 4.527 0.000 0.000 0.298 245 F C 1.836 177.630 175.800 -0.010 0.000 1.104 245 F CA 1.746 59.742 58.000 -0.008 0.000 1.232 245 F CB -0.758 38.251 39.000 0.016 0.000 0.987 245 F HN -0.153 nan 8.300 nan 0.000 0.475 246 N N 0.420 119.172 118.700 0.088 0.000 2.300 246 N HA -0.042 4.698 4.740 0.000 0.000 0.179 246 N C 1.957 177.396 175.510 -0.119 0.000 1.016 246 N CA 1.176 54.267 53.050 0.068 0.000 0.876 246 N CB -0.658 37.973 38.487 0.239 0.000 0.979 246 N HN 0.413 nan 8.380 nan 0.000 0.432 247 A N 1.580 124.323 122.820 -0.129 0.000 1.902 247 A HA -0.127 4.193 4.320 0.000 0.000 0.217 247 A C 2.139 179.593 177.584 -0.217 0.000 1.181 247 A CA 1.334 53.266 52.037 -0.175 0.000 0.623 247 A CB -0.309 18.602 19.000 -0.148 0.000 0.818 247 A HN 0.229 nan 8.150 nan 0.000 0.443 248 K N -0.177 120.082 120.400 -0.236 0.000 2.057 248 K HA -0.023 4.297 4.320 0.000 0.000 0.207 248 K C 2.297 178.685 176.600 -0.353 0.000 1.049 248 K CA 1.108 57.241 56.287 -0.257 0.000 0.931 248 K CB -0.350 32.013 32.500 -0.227 0.000 0.714 248 K HN 0.422 nan 8.250 nan 0.000 0.440 249 A N 1.654 124.146 122.820 -0.547 0.000 1.908 249 A HA -0.163 4.157 4.320 0.000 0.000 0.218 249 A C 2.398 179.651 177.584 -0.551 0.000 1.181 249 A CA 1.942 53.569 52.037 -0.684 0.000 0.627 249 A CB -0.784 17.561 19.000 -1.092 0.000 0.818 249 A HN 0.342 nan 8.150 nan 0.000 0.445 250 A N -0.628 121.915 122.820 -0.461 0.000 1.902 250 A HA -0.023 4.298 4.320 0.000 0.000 0.217 250 A C 2.227 179.690 177.584 -0.201 0.000 1.181 250 A CA 1.867 53.741 52.037 -0.272 0.000 0.623 250 A CB -0.930 17.945 19.000 -0.207 0.000 0.818 250 A HN 0.421 nan 8.150 nan 0.000 0.443 251 V N -0.221 119.575 119.914 -0.196 0.000 2.427 251 V HA -0.205 3.915 4.120 0.000 0.000 0.248 251 V C 3.026 179.053 176.094 -0.111 0.000 1.051 251 V CA 1.765 63.982 62.300 -0.138 0.000 1.048 251 V CB -1.181 30.570 31.823 -0.120 0.000 0.666 251 V HN 0.617 nan 8.190 nan 0.000 0.456 252 A N -0.273 122.464 122.820 -0.138 0.000 1.902 252 A HA -0.163 4.158 4.320 0.000 0.000 0.217 252 A C 2.233 179.785 177.584 -0.052 0.000 1.181 252 A CA 1.730 53.707 52.037 -0.101 0.000 0.623 252 A CB -0.527 18.392 19.000 -0.135 0.000 0.818 252 A HN 0.488 nan 8.150 nan 0.000 0.443 253 L N -0.919 120.276 121.223 -0.046 0.000 2.083 253 L HA -0.153 4.187 4.340 0.000 0.000 0.209 253 L C 2.593 179.485 176.870 0.036 0.000 1.083 253 L CA 1.317 56.207 54.840 0.084 0.000 0.752 253 L CB -0.379 41.772 42.059 0.153 0.000 0.899 253 L HN 0.558 nan 8.230 nan 0.000 0.433 254 L N -0.206 121.001 121.223 -0.026 0.000 2.083 254 L HA -0.253 4.087 4.340 0.000 0.000 0.209 254 L C 2.501 179.386 176.870 0.025 0.000 1.083 254 L CA 1.630 56.455 54.840 -0.024 0.000 0.752 254 L CB -0.148 41.886 42.059 -0.042 0.000 0.899 254 L HN 0.161 nan 8.230 nan 0.000 0.433 255 K N -0.521 119.875 120.400 -0.006 0.000 2.116 255 K HA -0.171 4.149 4.320 0.000 0.000 0.203 255 K C 1.963 178.546 176.600 -0.028 0.000 1.052 255 K CA 1.224 57.508 56.287 -0.005 0.000 0.952 255 K CB -0.098 32.395 32.500 -0.011 0.000 0.729 255 K HN 0.392 nan 8.250 nan 0.000 0.446 256 E N 1.279 121.457 120.200 -0.036 0.000 2.058 256 E HA -0.236 4.114 4.350 0.000 0.000 0.194 256 E C 1.902 178.393 176.600 -0.183 0.000 0.997 256 E CA 1.354 57.729 56.400 -0.041 0.000 0.801 256 E CB -0.055 29.685 29.700 0.068 0.000 0.746 256 E HN 0.315 nan 8.360 nan 0.000 0.450 257 A N 0.914 123.508 122.820 -0.377 0.000 1.969 257 A HA -0.157 4.163 4.320 0.000 0.000 0.218 257 A C 2.014 179.496 177.584 -0.170 0.000 1.169 257 A CA 1.414 53.120 52.037 -0.552 0.000 0.635 257 A CB -0.303 18.433 19.000 -0.440 0.000 0.810 257 A HN 0.151 nan 8.150 nan 0.000 0.445 258 K N -0.398 119.975 120.400 -0.045 0.000 2.148 258 K HA -0.113 4.208 4.320 0.000 0.000 0.204 258 K C 2.122 178.701 176.600 -0.035 0.000 1.050 258 K CA 1.665 57.942 56.287 -0.017 0.000 0.942 258 K CB -0.334 32.181 32.500 0.026 0.000 0.724 258 K HN 0.747 nan 8.250 nan 0.000 0.446 259 T N -1.413 113.118 114.554 -0.037 0.000 2.962 259 T HA -0.135 4.215 4.350 0.000 0.000 0.270 259 T C 1.407 176.098 174.700 -0.015 0.000 1.088 259 T CA 0.842 62.930 62.100 -0.020 0.000 1.127 259 T CB -0.004 68.859 68.868 -0.008 0.000 0.883 259 T HN 0.139 nan 8.240 nan 0.000 0.493 260 Q N 0.623 120.405 119.800 -0.031 0.000 2.286 260 Q HA 0.468 4.809 4.340 0.000 0.000 0.281 260 Q C 1.296 177.279 176.000 -0.027 0.000 0.897 260 Q CA 0.082 55.882 55.803 -0.005 0.000 1.023 260 Q CB -0.001 28.762 28.738 0.042 0.000 1.151 260 Q HN 0.681 nan 8.270 nan 0.000 0.445 261 G N 0.828 109.603 108.800 -0.041 0.000 2.175 261 G HA2 -0.294 3.666 3.960 0.000 0.000 0.265 261 G HA3 -0.294 3.666 3.960 0.000 0.000 0.265 261 G C 0.224 175.063 174.900 -0.100 0.000 0.979 261 G CA 0.123 45.189 45.100 -0.057 0.000 0.663 261 G HN 0.480 nan 8.290 nan 0.000 0.533 262 I N 1.403 121.894 120.570 -0.133 0.000 2.256 262 I HA 0.325 4.495 4.170 0.000 0.000 0.294 262 I C 1.035 176.961 176.117 -0.318 0.000 1.127 262 I CA 0.321 61.468 61.300 -0.255 0.000 1.247 262 I CB 0.164 38.011 38.000 -0.254 0.000 1.460 262 I HN 0.271 nan 8.210 nan 0.000 0.511 263 N N 6.937 125.463 118.700 -0.290 0.000 2.895 263 N HA 0.259 4.999 4.740 0.000 0.000 0.277 263 N C -0.307 175.093 175.510 -0.182 0.000 1.185 263 N CA -0.373 52.574 53.050 -0.171 0.000 1.106 263 N CB -0.220 38.200 38.487 -0.111 0.000 1.422 263 N HN 0.254 nan 8.380 nan 0.000 0.521 264 F N 0.714 120.660 119.950 -0.007 0.000 2.543 264 F HA 0.131 4.658 4.527 0.000 0.000 0.375 264 F C 1.207 177.041 175.800 0.057 0.000 1.075 264 F CA -0.609 57.415 58.000 0.039 0.000 1.225 264 F CB 0.878 39.950 39.000 0.120 0.000 1.099 264 F HN 0.422 nan 8.300 nan 0.000 0.561 265 D N 4.677 125.229 120.400 0.253 0.000 2.349 265 D HA -0.050 4.590 4.640 0.000 0.000 0.266 265 D C 1.273 177.704 176.300 0.219 0.000 1.293 265 D CA -0.131 53.978 54.000 0.181 0.000 0.926 265 D CB 0.617 41.494 40.800 0.128 0.000 1.090 265 D HN 0.588 nan 8.370 nan 0.000 0.502 266 L N 5.839 127.158 121.223 0.160 0.000 2.043 266 L HA -0.219 4.122 4.340 0.000 0.000 0.212 266 L C 1.679 178.613 176.870 0.106 0.000 1.075 266 L CA 1.843 56.756 54.840 0.122 0.000 0.752 266 L CB -0.754 41.348 42.059 0.073 0.000 0.891 266 L HN 0.393 nan 8.230 nan 0.000 0.432 267 N N -0.233 118.524 118.700 0.096 0.000 2.058 267 N HA -0.242 4.498 4.740 0.000 0.000 0.191 267 N C 1.792 177.365 175.510 0.105 0.000 1.037 267 N CA 1.488 54.585 53.050 0.078 0.000 0.848 267 N CB -0.365 38.159 38.487 0.062 0.000 1.021 267 N HN 0.458 nan 8.380 nan 0.000 0.422 268 N N 0.085 118.871 118.700 0.143 0.000 2.091 268 N HA -0.175 4.565 4.740 0.000 0.000 0.193 268 N C 1.574 177.232 175.510 0.247 0.000 1.021 268 N CA 1.044 54.210 53.050 0.192 0.000 0.862 268 N CB -0.464 38.156 38.487 0.221 0.000 1.018 268 N HN 0.300 nan 8.380 nan 0.000 0.429 269 L N 0.381 121.759 121.223 0.257 0.000 2.027 269 L HA 0.041 4.382 4.340 0.000 0.000 0.206 269 L C 2.068 178.946 176.870 0.014 0.000 1.074 269 L CA 1.404 56.289 54.840 0.074 0.000 0.745 269 L CB -0.764 41.293 42.059 -0.002 0.000 0.898 269 L HN 0.271 nan 8.230 nan 0.000 0.433 270 L N -0.812 120.426 121.223 0.026 0.000 2.042 270 L HA -0.236 4.104 4.340 0.000 0.000 0.210 270 L C 2.428 179.314 176.870 0.027 0.000 1.076 270 L CA 1.535 56.377 54.840 0.004 0.000 0.749 270 L CB -0.835 41.228 42.059 0.007 0.000 0.893 270 L HN 0.278 nan 8.230 nan 0.000 0.432 271 S N -0.490 115.246 115.700 0.059 0.000 2.423 271 S HA -0.145 4.325 4.470 0.000 0.000 0.231 271 S C 1.695 176.349 174.600 0.089 0.000 1.014 271 S CA 1.239 59.479 58.200 0.066 0.000 0.965 271 S CB -0.085 63.160 63.200 0.076 0.000 0.785 271 S HN 0.398 nan 8.310 nan 0.000 0.495 272 K N 0.348 120.825 120.400 0.129 0.000 2.358 272 K HA 0.314 4.635 4.320 0.000 0.000 0.200 272 K C -0.279 176.490 176.600 0.281 0.000 1.030 272 K CA -0.174 56.235 56.287 0.204 0.000 1.097 272 K CB 0.230 32.867 32.500 0.228 0.000 0.862 272 K HN 0.242 nan 8.250 nan 0.000 0.534 273 L N 3.708 125.005 121.223 0.123 0.000 2.514 273 L HA 0.048 4.388 4.340 0.000 0.000 0.280 273 L C -1.883 174.960 176.870 -0.044 0.000 1.223 273 L CA -1.503 53.313 54.840 -0.040 0.000 0.864 273 L CB -0.112 41.874 42.059 -0.121 0.000 1.118 273 L HN -0.035 nan 8.230 nan 0.000 0.494 274 P HA 0.061 nan 4.420 nan 0.000 0.271 274 P C -0.182 177.054 177.300 -0.107 0.000 1.218 274 P CA -0.336 62.704 63.100 -0.100 0.000 0.780 274 P CB 0.576 32.154 31.700 -0.204 0.000 0.901 275 N N 1.925 120.592 118.700 -0.055 0.000 2.089 275 N HA -0.241 4.499 4.740 0.000 0.000 0.198 275 N C 1.590 177.056 175.510 -0.073 0.000 1.017 275 N CA 1.770 54.790 53.050 -0.049 0.000 0.880 275 N CB -0.697 37.775 38.487 -0.025 0.000 1.042 275 N HN 0.571 nan 8.380 nan 0.000 0.446 276 K N 0.346 120.688 120.400 -0.097 0.000 2.026 276 K HA -0.049 4.271 4.320 0.000 0.000 0.208 276 K C 1.945 178.469 176.600 -0.127 0.000 1.048 276 K CA 1.400 57.624 56.287 -0.104 0.000 0.929 276 K CB -0.160 32.269 32.500 -0.118 0.000 0.713 276 K HN 0.171 nan 8.250 nan 0.000 0.439 277 A N 1.489 124.199 122.820 -0.183 0.000 1.858 277 A HA -0.191 4.129 4.320 0.000 0.000 0.216 277 A C 1.959 179.462 177.584 -0.135 0.000 1.190 277 A CA 1.862 53.784 52.037 -0.192 0.000 0.617 277 A CB -0.513 18.317 19.000 -0.285 0.000 0.827 277 A HN 0.335 nan 8.150 nan 0.000 0.443 278 K N -0.436 119.895 120.400 -0.116 0.000 2.059 278 K HA -0.245 4.075 4.320 0.000 0.000 0.212 278 K C 2.210 178.773 176.600 -0.062 0.000 1.050 278 K CA 1.866 58.107 56.287 -0.077 0.000 0.927 278 K CB -0.164 32.304 32.500 -0.054 0.000 0.714 278 K HN 0.769 nan 8.250 nan 0.000 0.447 279 E N 0.618 120.782 120.200 -0.059 0.000 2.112 279 E HA -0.155 4.195 4.350 0.000 0.000 0.190 279 E C 1.218 177.791 176.600 -0.045 0.000 0.979 279 E CA 0.977 57.351 56.400 -0.045 0.000 0.814 279 E CB -0.006 29.671 29.700 -0.037 0.000 0.762 279 E HN 0.181 nan 8.360 nan 0.000 0.460 280 N N 0.679 119.345 118.700 -0.057 0.000 2.515 280 N HA 0.023 4.763 4.740 0.000 0.000 0.185 280 N C 0.396 175.874 175.510 -0.053 0.000 1.109 280 N CA 0.157 53.177 53.050 -0.050 0.000 0.903 280 N CB -0.078 38.375 38.487 -0.056 0.000 0.969 280 N HN 0.151 nan 8.380 nan 0.000 0.450 281 L N 0.000 121.185 121.223 -0.063 0.000 2.949 281 L HA 0.000 4.340 4.340 0.000 0.000 0.249 281 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 281 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 281 L HN 0.000 nan 8.230 nan 0.000 0.502