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 2nr4_1_B DATA FIRST_RESID 19 DATA SEQUENCE DLSSFGIREG ISEIIASTGF EHPNAAPIGI VMKGERPFVR LFKGSHTWEN DATA SEQUENCE VLKEKCLASN VVYDPILFVR STFXXLVPSE FEYVDAGEFK FPVLKEAIAW DATA SEQUENCE VVFECINLRN TXXSLVADLV PLNAGFNERN IKELPVPNRG FNAVLEATVH DATA SEQUENCE ATRYQXXXXX XYLELIRHYE SLASKCGGDA EKKAMKLIYE AL 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 19 D HA 0.000 nan 4.640 nan 0.000 0.175 19 D C 0.000 176.433 176.300 0.222 0.000 2.045 19 D CA 0.000 54.080 54.000 0.134 0.000 0.868 19 D CB 0.000 40.832 40.800 0.054 0.000 0.688 20 L N 1.386 122.732 121.223 0.206 0.000 2.083 20 L HA -0.088 4.252 4.340 -0.001 0.000 0.209 20 L C 2.203 179.206 176.870 0.221 0.000 1.083 20 L CA 0.982 55.986 54.840 0.273 0.000 0.752 20 L CB -0.410 41.782 42.059 0.223 0.000 0.899 20 L HN 0.328 nan 8.230 nan 0.000 0.433 21 S N -0.233 115.534 115.700 0.111 0.000 2.392 21 S HA -0.209 4.260 4.470 -0.001 0.000 0.232 21 S C 2.074 176.658 174.600 -0.027 0.000 1.041 21 S CA 1.786 60.014 58.200 0.046 0.000 1.026 21 S CB -0.210 62.999 63.200 0.015 0.000 0.845 21 S HN 0.467 nan 8.310 nan 0.000 0.465 22 S N 0.272 115.885 115.700 -0.144 0.000 2.515 22 S HA 0.083 4.553 4.470 -0.001 0.000 0.231 22 S C 0.762 175.010 174.600 -0.588 0.000 0.987 22 S CA 0.642 58.582 58.200 -0.433 0.000 0.936 22 S CB -0.212 62.573 63.200 -0.691 0.000 0.766 22 S HN 0.534 nan 8.310 nan 0.000 0.528 23 F N 0.617 120.578 119.950 0.019 0.000 2.654 23 F HA 0.428 4.954 4.527 -0.001 0.000 0.303 23 F C 1.621 177.464 175.800 0.073 0.000 1.099 23 F CA -0.202 57.822 58.000 0.041 0.000 1.270 23 F CB 0.156 39.133 39.000 -0.038 0.000 1.024 23 F HN 0.227 nan 8.300 nan 0.000 0.548 24 G N 0.678 109.577 108.800 0.166 0.000 2.157 24 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.248 24 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.248 24 G C -0.000 174.994 174.900 0.157 0.000 0.979 24 G CA -0.298 44.895 45.100 0.155 0.000 0.650 24 G HN 0.110 nan 8.290 nan 0.000 0.529 25 I N 1.664 122.343 120.570 0.180 0.000 2.282 25 I HA 0.495 4.665 4.170 -0.001 0.000 0.290 25 I C 0.836 177.022 176.117 0.115 0.000 1.090 25 I CA -0.259 61.140 61.300 0.165 0.000 1.231 25 I CB 0.227 38.375 38.000 0.246 0.000 1.434 25 I HN 0.161 nan 8.210 nan 0.000 0.487 26 R N 2.802 123.349 120.500 0.079 0.000 2.912 26 R HA 0.385 4.725 4.340 -0.001 0.000 0.262 26 R C -0.015 176.307 176.300 0.037 0.000 1.057 26 R CA -1.035 55.100 56.100 0.058 0.000 0.981 26 R CB 1.934 32.268 30.300 0.057 0.000 1.201 26 R HN 0.475 nan 8.270 nan 0.000 0.484 27 E N 0.635 120.855 120.200 0.033 0.000 2.568 27 E HA 0.078 4.428 4.350 -0.001 0.000 0.262 27 E C 0.257 176.867 176.600 0.016 0.000 0.961 27 E CA 1.395 57.810 56.400 0.026 0.000 0.945 27 E CB 0.307 30.024 29.700 0.027 0.000 0.924 27 E HN 0.694 nan 8.360 nan 0.000 0.467 28 G N 3.383 112.186 108.800 0.005 0.000 2.484 28 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.225 28 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.225 28 G C -0.444 174.432 174.900 -0.039 0.000 1.250 28 G CA -0.248 44.849 45.100 -0.005 0.000 0.926 28 G HN 0.627 nan 8.290 nan 0.000 0.581 29 I N 1.668 122.217 120.570 -0.036 0.000 2.328 29 I HA 0.416 4.586 4.170 -0.001 0.000 0.287 29 I C 0.171 176.277 176.117 -0.018 0.000 1.012 29 I CA -0.417 60.846 61.300 -0.061 0.000 1.195 29 I CB 1.598 39.557 38.000 -0.069 0.000 1.350 29 I HN 0.360 nan 8.210 nan 0.000 0.464 30 S N 5.881 121.576 115.700 -0.010 0.000 2.452 30 S HA 0.241 4.711 4.470 -0.001 0.000 0.284 30 S C -0.105 174.535 174.600 0.066 0.000 1.171 30 S CA -0.783 57.445 58.200 0.046 0.000 1.064 30 S CB 0.702 63.940 63.200 0.064 0.000 0.967 30 S HN 0.397 nan 8.310 nan 0.000 0.484 31 E N 3.299 123.569 120.200 0.115 0.000 2.052 31 E HA 0.310 4.659 4.350 -0.001 0.000 0.283 31 E C -0.040 176.747 176.600 0.312 0.000 1.071 31 E CA -0.328 56.177 56.400 0.174 0.000 0.851 31 E CB 0.256 30.040 29.700 0.141 0.000 1.066 31 E HN 0.546 nan 8.360 nan 0.000 0.396 32 I N -0.872 119.818 120.570 0.199 0.000 3.294 32 I HA 0.508 4.678 4.170 -0.001 0.000 0.311 32 I C -0.413 175.663 176.117 -0.069 0.000 1.111 32 I CA -1.203 60.156 61.300 0.098 0.000 0.976 32 I CB 0.941 38.992 38.000 0.086 0.000 1.260 32 I HN 0.058 nan 8.210 nan 0.000 0.474 33 I N 2.509 122.967 120.570 -0.187 0.000 2.330 33 I HA 0.583 4.753 4.170 -0.001 0.000 0.289 33 I C 0.127 176.205 176.117 -0.065 0.000 1.001 33 I CA -0.686 60.472 61.300 -0.237 0.000 1.193 33 I CB 0.834 38.602 38.000 -0.387 0.000 1.345 33 I HN 0.855 nan 8.210 nan 0.000 0.461 34 A N 5.769 128.582 122.820 -0.013 0.000 2.320 34 A HA 0.590 4.910 4.320 -0.001 0.000 0.287 34 A C 0.373 178.017 177.584 0.101 0.000 1.181 34 A CA -0.365 51.714 52.037 0.071 0.000 0.831 34 A CB 0.268 19.310 19.000 0.069 0.000 1.102 34 A HN 0.755 nan 8.150 nan 0.000 0.513 35 S N 1.889 117.686 115.700 0.160 0.000 2.525 35 S HA 0.843 5.312 4.470 -0.001 0.000 0.290 35 S C -0.019 174.703 174.600 0.204 0.000 1.152 35 S CA 0.099 58.401 58.200 0.169 0.000 1.072 35 S CB 1.372 64.678 63.200 0.176 0.000 1.027 35 S HN 1.433 nan 8.310 nan 0.000 0.500 36 T N -2.810 111.773 114.554 0.048 0.000 2.792 36 T HA 0.801 5.150 4.350 -0.001 0.000 0.303 36 T C 0.076 174.677 174.700 -0.164 0.000 1.310 36 T CA -0.405 61.765 62.100 0.117 0.000 1.007 36 T CB 1.027 70.004 68.868 0.182 0.000 1.335 36 T HN 2.242 nan 8.240 nan 0.000 0.504 37 G N 0.487 109.246 108.800 -0.070 0.000 2.788 37 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.301 37 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.301 37 G C -0.170 174.637 174.900 -0.155 0.000 1.000 37 G CA -0.093 44.955 45.100 -0.087 0.000 1.267 37 G HN 1.094 nan 8.290 nan 0.000 0.578 38 F N 0.685 120.588 119.950 -0.080 0.000 2.171 38 F HA 0.032 4.558 4.527 -0.001 0.000 0.300 38 F C 2.093 177.859 175.800 -0.058 0.000 1.090 38 F CA 2.341 60.310 58.000 -0.051 0.000 1.293 38 F CB 0.280 39.365 39.000 0.143 0.000 1.013 38 F HN 0.506 nan 8.300 nan 0.000 0.486 39 E N -1.940 118.258 120.200 -0.002 0.000 2.318 39 E HA -0.069 4.281 4.350 -0.001 0.000 0.193 39 E C -0.048 176.528 176.600 -0.040 0.000 0.998 39 E CA 0.475 56.839 56.400 -0.061 0.000 0.859 39 E CB 0.060 29.809 29.700 0.082 0.000 0.812 39 E HN 0.342 nan 8.360 nan 0.000 0.492 40 H N 0.011 118.981 119.070 -0.168 0.000 3.278 40 H HA 0.131 4.686 4.556 -0.000 0.000 0.326 40 H C -2.907 172.264 175.328 -0.263 0.000 1.113 40 H CA -1.676 54.262 56.048 -0.182 0.000 1.553 40 H CB 1.507 31.215 29.762 -0.090 0.000 1.997 40 H HN -0.108 nan 8.280 nan 0.000 0.456 41 P HA 0.087 nan 4.420 nan 0.000 0.271 41 P C -0.553 176.161 177.300 -0.976 0.000 1.216 41 P CA -0.020 62.432 63.100 -1.079 0.000 0.776 41 P CB 1.359 31.977 31.700 -1.805 0.000 0.881 42 N N 0.764 119.119 118.700 -0.576 0.000 2.277 42 N HA 0.558 5.297 4.740 -0.001 0.000 0.286 42 N C -1.934 173.623 175.510 0.078 0.000 1.140 42 N CA -0.560 52.397 53.050 -0.156 0.000 0.799 42 N CB 2.567 41.051 38.487 -0.005 0.000 1.596 42 N HN 0.429 nan 8.380 nan 0.000 0.473 43 A N 1.095 124.021 122.820 0.177 0.000 2.435 43 A HA 0.923 5.243 4.320 -0.001 0.000 0.304 43 A C -1.458 176.148 177.584 0.037 0.000 1.064 43 A CA -0.425 51.691 52.037 0.133 0.000 0.727 43 A CB 1.650 20.715 19.000 0.107 0.000 1.284 43 A HN 0.845 nan 8.150 nan 0.000 0.415 44 A N 1.814 124.631 122.820 -0.006 0.000 2.577 44 A HA 0.810 5.130 4.320 -0.001 0.000 0.297 44 A C -3.362 174.180 177.584 -0.070 0.000 1.060 44 A CA -1.264 50.750 52.037 -0.039 0.000 0.697 44 A CB 1.207 20.209 19.000 0.003 0.000 1.281 44 A HN 0.479 nan 8.150 nan 0.000 0.402 45 P HA 0.560 nan 4.420 nan 0.000 0.276 45 P C -0.781 176.497 177.300 -0.036 0.000 1.230 45 P CA 0.068 63.141 63.100 -0.045 0.000 0.776 45 P CB 0.512 32.271 31.700 0.098 0.000 0.888 46 I N 1.679 122.237 120.570 -0.020 0.000 2.752 46 I HA 0.343 4.513 4.170 -0.001 0.000 0.295 46 I C 0.402 176.497 176.117 -0.036 0.000 1.219 46 I CA -0.646 60.622 61.300 -0.054 0.000 1.030 46 I CB 1.930 39.906 38.000 -0.040 0.000 1.259 46 I HN 0.366 nan 8.210 nan 0.000 0.423 47 G N 6.266 115.018 108.800 -0.081 0.000 2.325 47 G HA2 0.601 4.561 3.960 -0.001 0.000 0.298 47 G HA3 0.601 4.561 3.960 -0.001 0.000 0.298 47 G C -0.320 174.499 174.900 -0.134 0.000 1.134 47 G CA -0.340 44.712 45.100 -0.080 0.000 0.876 47 G HN 0.446 nan 8.290 nan 0.000 0.452 48 I N 2.519 123.016 120.570 -0.123 0.000 2.342 48 I HA 0.162 4.332 4.170 -0.001 0.000 0.291 48 I C -0.136 175.822 176.117 -0.266 0.000 1.010 48 I CA -0.628 60.548 61.300 -0.206 0.000 1.308 48 I CB 1.751 39.661 38.000 -0.150 0.000 1.400 48 I HN 0.029 nan 8.210 nan 0.000 0.488 49 V N 7.205 126.823 119.914 -0.494 0.000 2.427 49 V HA 0.389 4.508 4.120 -0.001 0.000 0.286 49 V C -0.091 175.758 176.094 -0.409 0.000 1.034 49 V CA -0.570 61.385 62.300 -0.575 0.000 0.893 49 V CB 1.506 32.651 31.823 -1.129 0.000 0.982 49 V HN 0.695 nan 8.190 nan 0.000 0.452 50 M N 5.807 125.308 119.600 -0.166 0.000 2.093 50 M HA 0.531 5.010 4.480 -0.001 0.000 0.297 50 M C -0.493 175.827 176.300 0.034 0.000 0.938 50 M CA -0.043 55.240 55.300 -0.029 0.000 0.920 50 M CB 1.262 33.861 32.600 -0.002 0.000 1.517 50 M HN 0.340 nan 8.290 nan 0.000 0.427 51 K N 3.828 124.296 120.400 0.112 0.000 3.202 51 K HA 0.533 4.853 4.320 -0.001 0.000 0.206 51 K C 0.697 177.355 176.600 0.097 0.000 1.142 51 K CA 0.396 56.752 56.287 0.115 0.000 0.979 51 K CB 0.671 33.274 32.500 0.173 0.000 0.863 51 K HN 1.067 nan 8.250 nan 0.000 0.479 52 G N 1.182 110.028 108.800 0.077 0.000 2.308 52 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.221 52 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.221 52 G C 0.442 175.379 174.900 0.062 0.000 1.032 52 G CA 0.475 45.612 45.100 0.061 0.000 0.623 52 G HN 0.477 nan 8.290 nan 0.000 0.506 53 E N 0.460 120.707 120.200 0.078 0.000 3.158 53 E HA 0.686 5.036 4.350 -0.001 0.000 0.260 53 E C 0.375 177.027 176.600 0.086 0.000 0.630 53 E CA -1.132 55.309 56.400 0.069 0.000 1.795 53 E CB 0.612 30.344 29.700 0.053 0.000 1.938 53 E HN 0.311 nan 8.360 nan 0.000 0.442 54 R N 1.363 121.915 120.500 0.086 0.000 2.643 54 R HA 0.186 4.525 4.340 -0.001 0.000 0.270 54 R C -1.997 174.380 176.300 0.129 0.000 1.061 54 R CA -1.378 54.778 56.100 0.093 0.000 1.107 54 R CB -0.170 30.174 30.300 0.074 0.000 0.999 54 R HN 0.418 nan 8.270 nan 0.000 0.460 55 P HA 0.004 nan 4.420 nan 0.000 0.269 55 P C -0.959 176.366 177.300 0.043 0.000 1.215 55 P CA 0.257 63.352 63.100 -0.008 0.000 0.780 55 P CB 0.365 31.980 31.700 -0.142 0.000 0.898 56 F N -0.236 119.638 119.950 -0.127 0.000 2.643 56 F HA 0.718 5.244 4.527 -0.001 0.000 0.314 56 F C -1.257 174.476 175.800 -0.112 0.000 1.096 56 F CA -1.519 56.409 58.000 -0.119 0.000 0.953 56 F CB 1.106 40.069 39.000 -0.062 0.000 1.345 56 F HN 0.240 nan 8.300 nan 0.000 0.468 57 V N -0.003 119.945 119.914 0.057 0.000 2.769 57 V HA 0.708 4.828 4.120 -0.001 0.000 0.312 57 V C -0.974 175.203 176.094 0.138 0.000 1.061 57 V CA -1.053 61.231 62.300 -0.026 0.000 0.931 57 V CB 1.754 33.549 31.823 -0.047 0.000 1.010 57 V HN 1.118 nan 8.190 nan 0.000 0.433 58 R N 3.355 123.895 120.500 0.066 0.000 2.320 58 R HA 0.687 5.026 4.340 -0.001 0.000 0.319 58 R C -1.532 174.789 176.300 0.035 0.000 0.969 58 R CA -0.616 55.556 56.100 0.119 0.000 0.857 58 R CB 1.174 31.567 30.300 0.155 0.000 1.160 58 R HN 0.913 nan 8.270 nan 0.000 0.491 59 L N 5.284 126.572 121.223 0.109 0.000 2.282 59 L HA 0.439 4.778 4.340 -0.001 0.000 0.288 59 L C -0.367 176.623 176.870 0.200 0.000 1.033 59 L CA -0.947 53.957 54.840 0.106 0.000 0.807 59 L CB 0.882 43.076 42.059 0.226 0.000 1.209 59 L HN 0.433 nan 8.230 nan 0.000 0.423 60 F N 2.539 122.498 119.950 0.014 0.000 2.578 60 F HA 0.105 4.632 4.527 -0.000 0.000 0.376 60 F C 1.016 176.668 175.800 -0.245 0.000 1.085 60 F CA -0.723 57.226 58.000 -0.084 0.000 1.260 60 F CB -0.046 38.905 39.000 -0.081 0.000 1.095 60 F HN 0.363 nan 8.300 nan 0.000 0.573 61 K N 1.273 121.509 120.400 -0.274 0.000 2.414 61 K HA 0.356 4.675 4.320 -0.001 0.000 0.272 61 K C 1.087 177.136 176.600 -0.919 0.000 0.993 61 K CA 0.741 56.394 56.287 -1.057 0.000 0.964 61 K CB 0.208 32.231 32.500 -0.795 0.000 0.925 61 K HN 0.865 nan 8.250 nan 0.000 0.487 62 G N 0.843 108.778 108.800 -1.441 0.000 2.254 62 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.225 62 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.225 62 G C 0.231 175.150 174.900 0.032 0.000 1.003 62 G CA 0.214 44.997 45.100 -0.530 0.000 0.622 62 G HN 0.733 nan 8.290 nan 0.000 0.507 63 S N -0.335 115.445 115.700 0.135 0.000 2.600 63 S HA 0.463 4.933 4.470 -0.001 0.000 0.265 63 S C 1.071 175.916 174.600 0.407 0.000 1.325 63 S CA 0.789 59.152 58.200 0.272 0.000 1.002 63 S CB 1.000 64.333 63.200 0.222 0.000 0.921 63 S HN 0.321 nan 8.310 nan 0.000 0.554 64 H N 1.239 120.430 119.070 0.202 0.000 2.423 64 H HA 0.042 4.598 4.556 -0.001 0.000 0.297 64 H C 2.172 177.602 175.328 0.171 0.000 1.075 64 H CA 2.135 58.293 56.048 0.182 0.000 1.342 64 H CB -0.779 29.060 29.762 0.128 0.000 1.395 64 H HN 0.768 nan 8.280 nan 0.000 0.530 65 T N -0.300 114.412 114.554 0.264 0.000 2.652 65 T HA -0.241 4.109 4.350 -0.001 0.000 0.267 65 T C 1.773 176.595 174.700 0.203 0.000 1.039 65 T CA 1.518 63.734 62.100 0.194 0.000 1.153 65 T CB -0.652 68.309 68.868 0.156 0.000 0.863 65 T HN 0.567 nan 8.240 nan 0.000 0.428 66 W N 2.123 123.458 121.300 0.058 0.000 2.335 66 W HA -0.161 4.499 4.660 -0.001 0.000 0.311 66 W C 2.323 178.858 176.519 0.026 0.000 1.213 66 W CA 1.586 58.959 57.345 0.047 0.000 1.274 66 W CB -0.324 29.172 29.460 0.061 0.000 1.148 66 W HN 0.342 nan 8.180 nan 0.000 0.498 67 E N -0.021 120.141 120.200 -0.063 0.000 2.077 67 E HA -0.276 4.073 4.350 -0.001 0.000 0.193 67 E C 1.941 178.383 176.600 -0.263 0.000 0.989 67 E CA 1.670 57.849 56.400 -0.368 0.000 0.800 67 E CB -0.379 29.212 29.700 -0.181 0.000 0.746 67 E HN 0.262 nan 8.360 nan 0.000 0.452 68 N N 0.154 118.798 118.700 -0.094 0.000 2.142 68 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 68 N C 1.913 177.413 175.510 -0.017 0.000 1.023 68 N CA 1.072 54.112 53.050 -0.016 0.000 0.852 68 N CB -0.336 38.194 38.487 0.071 0.000 0.998 68 N HN 0.062 nan 8.380 nan 0.000 0.424 69 V N 1.745 121.637 119.914 -0.036 0.000 2.343 69 V HA -0.148 3.971 4.120 -0.001 0.000 0.247 69 V C 2.434 178.457 176.094 -0.119 0.000 1.051 69 V CA 1.071 63.348 62.300 -0.038 0.000 1.036 69 V CB -0.501 31.317 31.823 -0.008 0.000 0.654 69 V HN 0.226 nan 8.190 nan 0.000 0.451 70 L N -0.240 120.825 121.223 -0.264 0.000 2.012 70 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 70 L C 2.619 179.378 176.870 -0.185 0.000 1.073 70 L CA 2.155 56.819 54.840 -0.294 0.000 0.748 70 L CB -0.519 41.211 42.059 -0.550 0.000 0.891 70 L HN 0.316 nan 8.230 nan 0.000 0.431 71 K N -0.098 120.203 120.400 -0.165 0.000 2.031 71 K HA -0.151 4.168 4.320 -0.001 0.000 0.205 71 K C 1.658 178.235 176.600 -0.039 0.000 1.049 71 K CA 1.549 57.781 56.287 -0.091 0.000 0.939 71 K CB 0.194 32.651 32.500 -0.072 0.000 0.717 71 K HN 0.340 nan 8.250 nan 0.000 0.438 72 E N -0.801 119.394 120.200 -0.008 0.000 2.434 72 E HA 0.047 4.397 4.350 -0.001 0.000 0.207 72 E C -0.314 176.293 176.600 0.011 0.000 0.929 72 E CA -0.095 56.327 56.400 0.037 0.000 1.001 72 E CB 0.840 30.628 29.700 0.146 0.000 1.016 72 E HN 0.008 nan 8.360 nan 0.000 0.502 73 K N 0.039 120.434 120.400 -0.008 0.000 3.129 73 K HA -0.162 4.158 4.320 -0.001 0.000 0.273 73 K C -1.386 175.194 176.600 -0.033 0.000 1.123 73 K CA 0.447 56.720 56.287 -0.023 0.000 0.800 73 K CB -1.956 30.522 32.500 -0.038 0.000 1.238 73 K HN 0.280 nan 8.250 nan 0.000 0.492 74 C N -0.057 119.231 119.300 -0.019 0.000 2.783 74 C HA 0.872 5.331 4.460 -0.001 0.000 0.312 74 C C -1.365 173.591 174.990 -0.056 0.000 1.182 74 C CA -0.845 58.077 59.018 -0.160 0.000 1.432 74 C CB 1.232 28.733 27.740 -0.398 0.000 1.933 74 C HN 0.470 nan 8.230 nan 0.000 0.473 75 L N 4.441 125.605 121.223 -0.099 0.000 2.505 75 L HA 0.835 5.175 4.340 -0.001 0.000 0.259 75 L C -0.805 176.183 176.870 0.197 0.000 0.952 75 L CA -0.098 54.839 54.840 0.161 0.000 0.840 75 L CB 1.881 44.034 42.059 0.157 0.000 1.358 75 L HN 0.917 nan 8.230 nan 0.000 0.409 76 A N 2.188 125.233 122.820 0.375 0.000 2.342 76 A HA 0.753 5.073 4.320 -0.001 0.000 0.323 76 A C -0.371 177.406 177.584 0.321 0.000 1.125 76 A CA -0.206 52.035 52.037 0.339 0.000 0.785 76 A CB 1.494 20.710 19.000 0.360 0.000 1.221 76 A HN 0.787 nan 8.150 nan 0.000 0.463 77 S N 2.396 118.313 115.700 0.361 0.000 2.565 77 S HA 0.456 4.926 4.470 -0.001 0.000 0.274 77 S C -0.430 174.299 174.600 0.215 0.000 1.309 77 S CA -0.691 57.677 58.200 0.280 0.000 1.043 77 S CB 0.482 63.897 63.200 0.359 0.000 0.939 77 S HN 0.615 nan 8.310 nan 0.000 0.504 78 N N 1.797 120.567 118.700 0.117 0.000 2.504 78 N HA 0.264 5.004 4.740 -0.001 0.000 0.280 78 N C -1.352 174.149 175.510 -0.016 0.000 1.052 78 N CA -0.469 52.619 53.050 0.063 0.000 0.887 78 N CB 2.024 40.498 38.487 -0.021 0.000 1.323 78 N HN 0.444 nan 8.380 nan 0.000 0.509 79 V N 2.574 122.477 119.914 -0.017 0.000 2.470 79 V HA 0.208 4.328 4.120 -0.001 0.000 0.276 79 V C 0.316 176.259 176.094 -0.253 0.000 1.040 79 V CA -0.138 62.102 62.300 -0.101 0.000 1.008 79 V CB 1.124 32.883 31.823 -0.106 0.000 0.990 79 V HN 0.294 nan 8.190 nan 0.000 0.477 80 V N 6.093 125.886 119.914 -0.202 0.000 2.638 80 V HA 0.376 4.495 4.120 -0.001 0.000 0.306 80 V C -0.541 175.598 176.094 0.075 0.000 1.052 80 V CA -0.457 61.742 62.300 -0.169 0.000 0.885 80 V CB 1.948 33.658 31.823 -0.189 0.000 0.999 80 V HN 0.800 nan 8.190 nan 0.000 0.424 81 Y N 0.471 120.851 120.300 0.134 0.000 2.458 81 Y HA 0.299 4.849 4.550 -0.001 0.000 0.256 81 Y C 0.911 176.903 175.900 0.154 0.000 1.159 81 Y CA -1.126 56.999 58.100 0.041 0.000 1.261 81 Y CB 0.118 38.510 38.460 -0.113 0.000 1.119 81 Y HN 0.619 nan 8.280 nan 0.000 0.524 82 D N 2.235 122.858 120.400 0.371 0.000 2.316 82 D HA 0.121 4.761 4.640 -0.001 0.000 0.245 82 D C -1.761 174.821 176.300 0.469 0.000 1.171 82 D CA -2.491 51.705 54.000 0.328 0.000 0.856 82 D CB 1.630 42.529 40.800 0.164 0.000 1.090 82 D HN -0.003 nan 8.370 nan 0.000 0.476 83 P HA -0.062 nan 4.420 nan 0.000 0.222 83 P C 1.774 179.195 177.300 0.203 0.000 1.153 83 P CA 0.586 63.860 63.100 0.291 0.000 0.798 83 P CB 0.539 32.332 31.700 0.155 0.000 0.796 84 I N -0.697 119.977 120.570 0.172 0.000 2.113 84 I HA -0.242 3.928 4.170 -0.001 0.000 0.238 84 I C 2.432 178.617 176.117 0.113 0.000 1.070 84 I CA 1.070 62.442 61.300 0.120 0.000 1.332 84 I CB -0.894 37.158 38.000 0.087 0.000 1.044 84 I HN -0.110 nan 8.210 nan 0.000 0.402 85 L N 0.321 121.601 121.223 0.094 0.000 2.051 85 L HA -0.262 4.078 4.340 -0.001 0.000 0.214 85 L C 2.309 179.184 176.870 0.009 0.000 1.076 85 L CA 2.008 56.859 54.840 0.018 0.000 0.758 85 L CB -0.902 41.132 42.059 -0.042 0.000 0.890 85 L HN 0.074 nan 8.230 nan 0.000 0.433 86 F N -1.634 118.316 119.950 -0.000 0.000 2.095 86 F HA -0.261 4.266 4.527 -0.001 0.000 0.298 86 F C 2.379 178.134 175.800 -0.075 0.000 1.104 86 F CA 1.688 59.663 58.000 -0.042 0.000 1.232 86 F CB -0.489 38.469 39.000 -0.070 0.000 0.987 86 F HN -0.135 nan 8.300 nan 0.000 0.475 87 V N -0.184 119.834 119.914 0.173 0.000 2.358 87 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 87 V C 2.305 178.477 176.094 0.131 0.000 1.047 87 V CA 1.760 64.135 62.300 0.124 0.000 1.035 87 V CB -0.519 31.419 31.823 0.192 0.000 0.658 87 V HN 0.229 nan 8.190 nan 0.000 0.452 88 R N 0.754 121.331 120.500 0.128 0.000 2.096 88 R HA -0.140 4.200 4.340 -0.001 0.000 0.235 88 R C 2.541 178.877 176.300 0.060 0.000 1.127 88 R CA 1.721 57.899 56.100 0.130 0.000 0.968 88 R CB -0.520 29.823 30.300 0.073 0.000 0.861 88 R HN 0.680 nan 8.270 nan 0.000 0.440 89 S N -0.377 115.309 115.700 -0.024 0.000 2.453 89 S HA -0.058 4.412 4.470 -0.001 0.000 0.231 89 S C 1.772 176.302 174.600 -0.117 0.000 1.005 89 S CA 1.234 59.395 58.200 -0.066 0.000 0.949 89 S CB -0.069 63.056 63.200 -0.126 0.000 0.774 89 S HN 0.145 nan 8.310 nan 0.000 0.510 90 T N 1.487 115.905 114.554 -0.227 0.000 2.915 90 T HA 0.224 4.573 4.350 -0.001 0.000 0.269 90 T C 0.092 174.399 174.700 -0.655 0.000 1.071 90 T CA 0.805 62.621 62.100 -0.474 0.000 1.132 90 T CB -0.290 68.159 68.868 -0.699 0.000 0.878 90 T HN 0.431 nan 8.240 nan 0.000 0.479 95 V N 0.289 120.286 119.914 0.138 0.000 2.834 95 V HA 0.670 4.790 4.120 -0.001 0.000 0.313 95 V C -2.073 174.165 176.094 0.240 0.000 1.060 95 V CA -1.547 60.842 62.300 0.150 0.000 0.989 95 V CB 1.271 33.146 31.823 0.086 0.000 1.041 95 V HN 0.698 nan 8.190 nan 0.000 0.459 96 P HA -0.149 nan 4.420 nan 0.000 0.217 96 P C 1.754 179.188 177.300 0.223 0.000 1.148 96 P CA 2.163 65.349 63.100 0.143 0.000 0.828 96 P CB -0.018 31.692 31.700 0.017 0.000 0.783 97 S N -0.992 114.783 115.700 0.126 0.000 2.507 97 S HA -0.099 4.371 4.470 -0.001 0.000 0.235 97 S C 1.580 176.198 174.600 0.030 0.000 0.988 97 S CA 0.735 58.978 58.200 0.072 0.000 0.944 97 S CB -0.919 62.300 63.200 0.032 0.000 0.762 97 S HN 0.295 nan 8.310 nan 0.000 0.526 98 E N 0.031 120.234 120.200 0.005 0.000 2.481 98 E HA 0.167 4.516 4.350 -0.001 0.000 0.195 98 E C -0.701 175.642 176.600 -0.428 0.000 1.047 98 E CA 0.179 56.441 56.400 -0.231 0.000 0.867 98 E CB 0.065 29.553 29.700 -0.352 0.000 0.858 98 E HN 0.591 nan 8.360 nan 0.000 0.513 99 F N 1.171 121.020 119.950 -0.169 0.000 2.492 99 F HA 0.255 4.781 4.527 -0.001 0.000 0.327 99 F C 0.519 176.150 175.800 -0.282 0.000 1.079 99 F CA -1.124 56.705 58.000 -0.284 0.000 0.967 99 F CB 1.346 40.105 39.000 -0.402 0.000 1.169 99 F HN -0.173 nan 8.300 nan 0.000 0.472 100 E N 0.660 120.735 120.200 -0.209 0.000 2.336 100 E HA 0.486 4.836 4.350 -0.001 0.000 0.267 100 E C -2.109 174.209 176.600 -0.470 0.000 0.906 100 E CA -0.921 55.361 56.400 -0.197 0.000 0.781 100 E CB 1.902 31.529 29.700 -0.120 0.000 1.261 100 E HN 0.542 nan 8.360 nan 0.000 0.436 101 Y N 0.727 120.939 120.300 -0.146 0.000 2.331 101 Y HA 0.436 4.985 4.550 -0.001 0.000 0.338 101 Y C 0.150 175.961 175.900 -0.148 0.000 0.992 101 Y CA -0.703 57.304 58.100 -0.154 0.000 1.121 101 Y CB 1.987 40.367 38.460 -0.134 0.000 1.184 101 Y HN 0.512 nan 8.280 nan 0.000 0.469 102 V N -1.278 118.572 119.914 -0.107 0.000 3.126 102 V HA 0.581 4.700 4.120 -0.001 0.000 0.314 102 V C -0.756 175.351 176.094 0.022 0.000 1.138 102 V CA -1.284 60.936 62.300 -0.134 0.000 1.034 102 V CB 2.026 33.495 31.823 -0.590 0.000 1.075 102 V HN 0.515 nan 8.190 nan 0.000 0.442 103 D N 2.167 122.613 120.400 0.075 0.000 2.383 103 D HA 0.559 5.198 4.640 -0.001 0.000 0.252 103 D C 0.113 176.484 176.300 0.118 0.000 1.166 103 D CA 0.752 54.822 54.000 0.117 0.000 0.879 103 D CB 1.414 42.282 40.800 0.113 0.000 1.164 103 D HN 1.129 nan 8.370 nan 0.000 0.462 104 A N 2.191 125.092 122.820 0.134 0.000 2.763 104 A HA 0.627 4.947 4.320 -0.001 0.000 0.325 104 A C 0.976 178.604 177.584 0.074 0.000 1.209 104 A CA 0.120 52.206 52.037 0.082 0.000 0.764 104 A CB 0.409 19.450 19.000 0.068 0.000 1.120 104 A HN 0.673 nan 8.150 nan 0.000 0.463 105 G N 1.879 110.705 108.800 0.044 0.000 2.595 105 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.297 105 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.297 105 G C 0.576 175.513 174.900 0.060 0.000 1.181 105 G CA 0.929 46.045 45.100 0.027 0.000 0.963 105 G HN 0.681 nan 8.290 nan 0.000 0.541 106 E N -0.424 119.818 120.200 0.071 0.000 2.562 106 E HA 0.418 4.768 4.350 -0.001 0.000 0.214 106 E C -0.084 176.693 176.600 0.295 0.000 0.979 106 E CA -0.480 55.992 56.400 0.119 0.000 1.002 106 E CB 0.446 30.178 29.700 0.053 0.000 1.048 106 E HN 0.171 nan 8.360 nan 0.000 0.488 107 F N 1.443 121.378 119.950 -0.024 0.000 2.450 107 F HA 0.449 4.976 4.527 -0.001 0.000 0.328 107 F C 0.495 176.373 175.800 0.130 0.000 1.068 107 F CA -1.135 56.855 58.000 -0.017 0.000 1.007 107 F CB 1.025 39.895 39.000 -0.217 0.000 1.251 107 F HN -0.378 nan 8.300 nan 0.000 0.492 108 K N 1.618 122.193 120.400 0.291 0.000 2.156 108 K HA 0.464 4.784 4.320 -0.001 0.000 0.254 108 K C -1.608 175.322 176.600 0.550 0.000 0.950 108 K CA -0.651 55.836 56.287 0.333 0.000 0.849 108 K CB 2.144 34.780 32.500 0.227 0.000 1.100 108 K HN 0.432 nan 8.250 nan 0.000 0.434 109 F N 3.448 123.533 119.950 0.226 0.000 2.565 109 F HA 0.352 4.878 4.527 -0.001 0.000 0.313 109 F C -2.410 173.276 175.800 -0.190 0.000 1.091 109 F CA -2.282 55.806 58.000 0.147 0.000 0.915 109 F CB 1.888 40.936 39.000 0.080 0.000 1.208 109 F HN 0.318 nan 8.300 nan 0.000 0.453 110 P HA 0.272 nan 4.420 nan 0.000 0.276 110 P C -1.169 175.840 177.300 -0.484 0.000 1.235 110 P CA 0.007 62.487 63.100 -1.033 0.000 0.772 110 P CB 1.487 32.544 31.700 -1.071 0.000 0.871 111 V N 1.501 121.168 119.914 -0.411 0.000 3.126 111 V HA 0.529 4.649 4.120 -0.001 0.000 0.314 111 V C -0.466 175.480 176.094 -0.247 0.000 1.138 111 V CA -1.421 60.712 62.300 -0.280 0.000 1.034 111 V CB 1.557 33.028 31.823 -0.586 0.000 1.075 111 V HN 0.103 nan 8.190 nan 0.000 0.442 112 L N 2.320 123.391 121.223 -0.253 0.000 2.367 112 L HA 0.430 4.769 4.340 -0.001 0.000 0.275 112 L C 1.659 178.371 176.870 -0.264 0.000 1.129 112 L CA 0.494 55.104 54.840 -0.383 0.000 0.839 112 L CB 0.492 42.340 42.059 -0.352 0.000 1.133 112 L HN 0.771 nan 8.230 nan 0.000 0.453 113 K N 1.551 121.790 120.400 -0.268 0.000 2.152 113 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 113 K C 0.712 177.235 176.600 -0.128 0.000 1.048 113 K CA 1.217 57.406 56.287 -0.162 0.000 0.933 113 K CB 0.210 32.625 32.500 -0.141 0.000 0.721 113 K HN 0.545 nan 8.250 nan 0.000 0.447 114 E N 0.148 120.251 120.200 -0.163 0.000 2.476 114 E HA 0.082 4.432 4.350 -0.001 0.000 0.191 114 E C 0.022 176.541 176.600 -0.135 0.000 1.064 114 E CA -0.039 56.282 56.400 -0.132 0.000 0.866 114 E CB 0.065 29.686 29.700 -0.130 0.000 0.952 114 E HN 0.204 nan 8.360 nan 0.000 0.492 115 A N 0.949 123.698 122.820 -0.118 0.000 2.540 115 A HA 0.035 4.354 4.320 -0.001 0.000 0.239 115 A C 1.248 178.749 177.584 -0.139 0.000 1.061 115 A CA -0.089 51.894 52.037 -0.091 0.000 0.758 115 A CB 0.129 19.156 19.000 0.045 0.000 0.991 115 A HN 0.057 nan 8.150 nan 0.000 0.502 116 I N 1.477 121.901 120.570 -0.244 0.000 2.353 116 I HA 0.101 4.271 4.170 -0.001 0.000 0.248 116 I C 1.316 177.177 176.117 -0.426 0.000 1.119 116 I CA 2.228 63.300 61.300 -0.380 0.000 1.417 116 I CB -0.147 37.569 38.000 -0.474 0.000 1.078 116 I HN 0.747 nan 8.210 nan 0.000 0.421 117 A N -0.397 122.323 122.820 -0.167 0.000 2.574 117 A HA 0.600 4.920 4.320 -0.001 0.000 0.297 117 A C -1.796 175.852 177.584 0.108 0.000 1.062 117 A CA -0.678 51.349 52.037 -0.017 0.000 0.686 117 A CB 0.828 19.957 19.000 0.215 0.000 1.285 117 A HN 0.238 nan 8.150 nan 0.000 0.403 118 W N 0.714 122.063 121.300 0.083 0.000 2.950 118 W HA 0.758 5.418 4.660 -0.000 0.000 0.340 118 W C -2.058 174.378 176.519 -0.139 0.000 1.139 118 W CA -1.160 56.181 57.345 -0.008 0.000 1.188 118 W CB 1.158 30.599 29.460 -0.032 0.000 1.426 118 W HN 0.555 nan 8.180 nan 0.000 0.531 119 V N 2.378 122.354 119.914 0.103 0.000 2.577 119 V HA 0.314 4.434 4.120 -0.001 0.000 0.303 119 V C -0.256 175.712 176.094 -0.211 0.000 1.042 119 V CA -0.922 61.203 62.300 -0.292 0.000 0.872 119 V CB 1.562 32.974 31.823 -0.684 0.000 0.998 119 V HN 0.416 nan 8.190 nan 0.000 0.423 120 V N 5.145 124.977 119.914 -0.137 0.000 2.432 120 V HA 0.506 4.626 4.120 -0.001 0.000 0.275 120 V C -0.575 175.275 176.094 -0.406 0.000 1.043 120 V CA -0.159 62.031 62.300 -0.184 0.000 0.925 120 V CB 0.994 32.769 31.823 -0.080 0.000 0.985 120 V HN 0.648 nan 8.190 nan 0.000 0.466 121 F N 2.126 122.005 119.950 -0.119 0.000 2.495 121 F HA 0.448 4.975 4.527 -0.000 0.000 0.327 121 F C 0.368 176.074 175.800 -0.157 0.000 1.103 121 F CA -0.765 57.175 58.000 -0.101 0.000 0.949 121 F CB 1.628 40.597 39.000 -0.052 0.000 1.142 121 F HN 0.489 nan 8.300 nan 0.000 0.457 122 E N 2.172 122.426 120.200 0.090 0.000 2.289 122 E HA 0.314 4.664 4.350 -0.001 0.000 0.278 122 E C -1.212 175.419 176.600 0.051 0.000 1.032 122 E CA -0.485 55.925 56.400 0.017 0.000 0.854 122 E CB 0.760 30.456 29.700 -0.006 0.000 1.046 122 E HN 0.674 nan 8.360 nan 0.000 0.409 123 C N 6.615 125.922 119.300 0.012 0.000 2.415 123 C HA 0.486 4.946 4.460 -0.001 0.000 0.369 123 C C 0.417 175.407 174.990 -0.000 0.000 1.279 123 C CA -0.649 58.373 59.018 0.006 0.000 1.886 123 C CB -1.528 26.212 27.740 0.000 0.000 2.468 123 C HN 0.633 nan 8.230 nan 0.000 0.553 124 I N 0.691 121.264 120.570 0.005 0.000 3.002 124 I HA 0.629 4.799 4.170 -0.001 0.000 0.310 124 I C -0.266 175.850 176.117 -0.001 0.000 1.087 124 I CA -0.577 60.723 61.300 -0.000 0.000 1.017 124 I CB 1.263 39.265 38.000 0.004 0.000 1.226 124 I HN 0.585 nan 8.210 nan 0.000 0.443 125 N N 1.603 120.299 118.700 -0.007 0.000 2.738 125 N HA -0.149 4.590 4.740 -0.001 0.000 0.249 125 N C -0.831 174.676 175.510 -0.005 0.000 1.047 125 N CA 0.490 53.533 53.050 -0.010 0.000 0.707 125 N CB -1.379 37.097 38.487 -0.018 0.000 0.937 125 N HN 0.518 nan 8.380 nan 0.000 0.545 126 L N 0.859 122.081 121.223 -0.001 0.000 2.499 126 L HA 0.098 4.437 4.340 -0.001 0.000 0.273 126 L C 1.284 178.164 176.870 0.017 0.000 1.195 126 L CA 0.938 55.785 54.840 0.011 0.000 0.882 126 L CB 0.286 42.345 42.059 -0.001 0.000 1.133 126 L HN 0.233 nan 8.230 nan 0.000 0.483 127 R N 2.026 122.547 120.500 0.035 0.000 2.566 127 R HA 0.479 4.818 4.340 -0.001 0.000 0.271 127 R C -1.318 175.021 176.300 0.065 0.000 1.071 127 R CA -0.873 55.249 56.100 0.035 0.000 0.915 127 R CB 0.939 31.245 30.300 0.011 0.000 1.228 127 R HN 0.357 nan 8.270 nan 0.000 0.449 128 N N 1.824 120.567 118.700 0.072 0.000 2.488 128 N HA 0.289 5.029 4.740 -0.001 0.000 0.274 128 N C -0.646 174.903 175.510 0.064 0.000 1.111 128 N CA 0.183 53.288 53.050 0.091 0.000 0.974 128 N CB 1.752 40.297 38.487 0.097 0.000 1.089 128 N HN 0.613 nan 8.380 nan 0.000 0.465 133 L N 1.950 123.316 121.223 0.238 0.000 2.313 133 L HA 0.843 5.183 4.340 -0.001 0.000 0.283 133 L C -1.293 175.692 176.870 0.192 0.000 1.013 133 L CA -0.323 54.669 54.840 0.252 0.000 0.816 133 L CB 1.372 43.672 42.059 0.402 0.000 1.236 133 L HN 0.518 nan 8.230 nan 0.000 0.419 134 V N 4.615 124.613 119.914 0.140 0.000 2.472 134 V HA 0.925 5.045 4.120 -0.001 0.000 0.290 134 V C 0.093 176.242 176.094 0.092 0.000 1.037 134 V CA -0.079 62.298 62.300 0.128 0.000 0.908 134 V CB 1.267 33.137 31.823 0.078 0.000 0.985 134 V HN 1.006 nan 8.190 nan 0.000 0.454 135 A N 3.217 126.104 122.820 0.111 0.000 2.488 135 A HA 0.671 4.991 4.320 -0.001 0.000 0.298 135 A C -0.948 176.690 177.584 0.090 0.000 1.044 135 A CA -0.775 51.302 52.037 0.066 0.000 0.693 135 A CB 1.137 20.163 19.000 0.044 0.000 1.272 135 A HN 0.726 nan 8.150 nan 0.000 0.402 136 D N 0.977 121.409 120.400 0.052 0.000 2.344 136 D HA 0.468 5.108 4.640 -0.001 0.000 0.244 136 D C -0.385 175.918 176.300 0.004 0.000 1.134 136 D CA 0.360 54.395 54.000 0.059 0.000 0.930 136 D CB 1.133 41.952 40.800 0.031 0.000 1.175 136 D HN 0.419 nan 8.370 nan 0.000 0.437 137 L N 0.829 122.030 121.223 -0.038 0.000 2.356 137 L HA 0.379 4.719 4.340 -0.001 0.000 0.277 137 L C -0.653 176.279 176.870 0.103 0.000 0.996 137 L CA -0.983 53.799 54.840 -0.097 0.000 0.822 137 L CB 2.091 43.766 42.059 -0.640 0.000 1.256 137 L HN -0.028 nan 8.230 nan 0.000 0.413 138 V N 4.256 124.300 119.914 0.218 0.000 2.357 138 V HA 0.339 4.458 4.120 -0.001 0.000 0.284 138 V C -2.096 174.161 176.094 0.272 0.000 1.018 138 V CA -1.760 60.671 62.300 0.217 0.000 0.841 138 V CB 1.594 33.474 31.823 0.096 0.000 0.991 138 V HN 0.561 nan 8.190 nan 0.000 0.437 139 P HA 0.217 nan 4.420 nan 0.000 0.271 139 P C 0.346 177.574 177.300 -0.119 0.000 1.220 139 P CA 0.110 63.137 63.100 -0.122 0.000 0.768 139 P CB 1.391 32.994 31.700 -0.161 0.000 0.848 140 L N 1.488 122.605 121.223 -0.177 0.000 2.425 140 L HA 0.264 4.604 4.340 -0.001 0.000 0.215 140 L C 0.881 177.697 176.870 -0.089 0.000 1.065 140 L CA 0.711 55.491 54.840 -0.100 0.000 0.842 140 L CB -0.032 41.978 42.059 -0.083 0.000 1.033 140 L HN 0.446 nan 8.230 nan 0.000 0.474 141 N N -0.563 118.058 118.700 -0.132 0.000 3.171 141 N HA 0.587 5.326 4.740 -0.001 0.000 0.239 141 N C -1.975 173.406 175.510 -0.216 0.000 1.275 141 N CA 0.092 53.102 53.050 -0.067 0.000 0.920 141 N CB 1.740 40.308 38.487 0.136 0.000 1.554 141 N HN 0.034 nan 8.380 nan 0.000 0.504 142 A N 0.322 122.820 122.820 -0.537 0.000 2.574 142 A HA 0.893 5.212 4.320 -0.001 0.000 0.297 142 A C -0.704 175.966 177.584 -1.523 0.000 1.062 142 A CA -0.056 51.203 52.037 -1.298 0.000 0.686 142 A CB 1.300 19.206 19.000 -1.824 0.000 1.285 142 A HN 0.908 nan 8.150 nan 0.000 0.403 143 G N -0.622 106.912 108.800 -2.110 0.000 2.690 143 G HA2 0.684 4.644 3.960 -0.001 0.000 0.291 143 G HA3 0.684 4.644 3.960 -0.001 0.000 0.291 143 G C -1.940 172.665 174.900 -0.493 0.000 1.403 143 G CA -0.515 43.880 45.100 -1.175 0.000 0.864 143 G HN 1.086 nan 8.290 nan 0.000 0.480 144 F N 0.779 120.617 119.950 -0.187 0.000 2.540 144 F HA 0.553 5.080 4.527 0.000 0.000 0.317 144 F C -0.650 175.154 175.800 0.007 0.000 1.104 144 F CA -1.240 56.723 58.000 -0.061 0.000 0.913 144 F CB 2.448 41.413 39.000 -0.058 0.000 1.170 144 F HN 0.255 nan 8.300 nan 0.000 0.450 145 N N 5.218 123.637 118.700 -0.469 0.000 3.044 145 N HA 0.112 4.852 4.740 -0.001 0.000 0.254 145 N C 0.595 175.898 175.510 -0.345 0.000 1.253 145 N CA -0.128 52.775 53.050 -0.245 0.000 0.944 145 N CB 1.070 39.478 38.487 -0.130 0.000 1.217 145 N HN 0.663 nan 8.380 nan 0.000 0.498 146 E N 1.137 121.267 120.200 -0.118 0.000 2.172 146 E HA -0.320 4.030 4.350 -0.001 0.000 0.213 146 E C 1.847 178.441 176.600 -0.010 0.000 1.051 146 E CA 1.694 58.120 56.400 0.044 0.000 0.860 146 E CB -0.103 29.686 29.700 0.148 0.000 0.755 146 E HN 0.579 nan 8.360 nan 0.000 0.462 147 R N 0.491 120.982 120.500 -0.015 0.000 2.226 147 R HA -0.157 4.183 4.340 -0.001 0.000 0.246 147 R C 0.886 177.164 176.300 -0.037 0.000 1.161 147 R CA 1.734 57.825 56.100 -0.015 0.000 0.997 147 R CB -0.418 29.877 30.300 -0.009 0.000 0.870 147 R HN 0.158 nan 8.270 nan 0.000 0.465 148 N N 0.550 119.199 118.700 -0.084 0.000 2.299 148 N HA 0.201 4.941 4.740 -0.001 0.000 0.187 148 N C 0.037 175.514 175.510 -0.055 0.000 1.099 148 N CA 0.295 53.294 53.050 -0.085 0.000 0.867 148 N CB 0.566 38.974 38.487 -0.131 0.000 0.974 148 N HN 0.256 nan 8.380 nan 0.000 0.477 149 I N 1.002 121.548 120.570 -0.039 0.000 2.306 149 I HA 0.201 4.370 4.170 -0.001 0.000 0.288 149 I C 0.658 176.798 176.117 0.039 0.000 1.036 149 I CA -0.194 61.127 61.300 0.036 0.000 1.221 149 I CB 1.205 39.257 38.000 0.086 0.000 1.385 149 I HN -0.218 nan 8.210 nan 0.000 0.472 150 K N 3.815 124.237 120.400 0.036 0.000 2.350 150 K HA 0.248 4.567 4.320 -0.001 0.000 0.196 150 K C 0.135 176.745 176.600 0.017 0.000 1.084 150 K CA 0.330 56.631 56.287 0.023 0.000 0.967 150 K CB 0.591 33.101 32.500 0.017 0.000 0.950 150 K HN 0.554 nan 8.250 nan 0.000 0.512 151 E N 0.809 121.017 120.200 0.014 0.000 2.299 151 E HA 0.265 4.614 4.350 -0.001 0.000 0.265 151 E C -1.478 175.102 176.600 -0.033 0.000 0.911 151 E CA -1.085 55.308 56.400 -0.011 0.000 0.789 151 E CB 2.165 31.853 29.700 -0.021 0.000 1.246 151 E HN -0.144 nan 8.360 nan 0.000 0.427 152 L N 2.762 123.953 121.223 -0.053 0.000 2.319 152 L HA 0.315 4.654 4.340 -0.001 0.000 0.280 152 L C -2.371 174.405 176.870 -0.157 0.000 1.099 152 L CA -1.295 53.496 54.840 -0.082 0.000 0.828 152 L CB 0.101 42.123 42.059 -0.061 0.000 1.150 152 L HN 0.300 nan 8.230 nan 0.000 0.442 153 P HA 0.244 nan 4.420 nan 0.000 0.268 153 P C -1.359 175.783 177.300 -0.264 0.000 1.205 153 P CA -0.096 62.756 63.100 -0.413 0.000 0.771 153 P CB 1.021 32.323 31.700 -0.663 0.000 0.858 154 V N 4.001 123.768 119.914 -0.244 0.000 3.012 154 V HA 0.460 4.580 4.120 -0.001 0.000 0.307 154 V C -2.538 173.467 176.094 -0.148 0.000 1.166 154 V CA -2.095 60.112 62.300 -0.155 0.000 0.974 154 V CB 1.954 33.714 31.823 -0.106 0.000 1.040 154 V HN 0.451 nan 8.190 nan 0.000 0.428 155 P HA 0.264 nan 4.420 nan 0.000 0.264 155 P C -1.179 176.100 177.300 -0.034 0.000 1.193 155 P CA 0.273 63.337 63.100 -0.060 0.000 0.763 155 P CB 0.174 31.856 31.700 -0.030 0.000 0.810 156 N N 2.362 121.063 118.700 0.001 0.000 2.500 156 N HA 0.133 4.872 4.740 -0.001 0.000 0.291 156 N C 0.475 176.041 175.510 0.093 0.000 1.092 156 N CA -0.494 52.580 53.050 0.040 0.000 0.890 156 N CB 1.302 39.814 38.487 0.042 0.000 1.466 156 N HN 0.153 nan 8.380 nan 0.000 0.507 157 R N 1.598 122.140 120.500 0.069 0.000 2.148 157 R HA 0.008 4.348 4.340 -0.001 0.000 0.223 157 R C 1.831 178.177 176.300 0.076 0.000 1.088 157 R CA 1.490 57.635 56.100 0.074 0.000 0.985 157 R CB 0.015 30.351 30.300 0.059 0.000 0.880 157 R HN 0.613 nan 8.270 nan 0.000 0.451 158 G N 0.618 109.462 108.800 0.074 0.000 2.404 158 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.215 158 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.215 158 G C 1.207 176.143 174.900 0.059 0.000 1.174 158 G CA 0.277 45.412 45.100 0.058 0.000 0.780 158 G HN 0.277 nan 8.290 nan 0.000 0.537 159 F N 2.401 122.330 119.950 -0.034 0.000 2.134 159 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 159 F C 2.429 178.168 175.800 -0.101 0.000 1.097 159 F CA 1.762 59.726 58.000 -0.061 0.000 1.264 159 F CB -0.107 38.861 39.000 -0.053 0.000 1.001 159 F HN 0.057 nan 8.300 nan 0.000 0.479 160 N N 1.000 119.757 118.700 0.096 0.000 2.149 160 N HA -0.177 4.562 4.740 -0.001 0.000 0.188 160 N C 1.994 177.390 175.510 -0.191 0.000 1.019 160 N CA 1.472 54.499 53.050 -0.038 0.000 0.857 160 N CB -0.943 37.580 38.487 0.059 0.000 0.997 160 N HN 0.453 nan 8.380 nan 0.000 0.426 161 A N 0.706 123.461 122.820 -0.109 0.000 1.898 161 A HA -0.061 4.259 4.320 -0.001 0.000 0.216 161 A C 2.480 179.901 177.584 -0.273 0.000 1.181 161 A CA 1.215 53.184 52.037 -0.113 0.000 0.620 161 A CB -0.772 18.296 19.000 0.113 0.000 0.819 161 A HN 0.100 nan 8.150 nan 0.000 0.442 162 V N -0.177 119.576 119.914 -0.268 0.000 2.332 162 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 162 V C 2.500 178.334 176.094 -0.433 0.000 1.055 162 V CA 2.015 64.135 62.300 -0.301 0.000 1.038 162 V CB -0.839 30.784 31.823 -0.333 0.000 0.651 162 V HN 0.595 nan 8.190 nan 0.000 0.450 163 L N 0.186 121.033 121.223 -0.626 0.000 2.017 163 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 163 L C 2.521 179.111 176.870 -0.468 0.000 1.073 163 L CA 1.963 56.427 54.840 -0.627 0.000 0.745 163 L CB -0.820 40.846 42.059 -0.655 0.000 0.894 163 L HN 0.273 nan 8.230 nan 0.000 0.432 164 E N 0.056 119.940 120.200 -0.526 0.000 2.077 164 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 164 E C 2.245 178.509 176.600 -0.559 0.000 0.989 164 E CA 1.323 57.335 56.400 -0.646 0.000 0.800 164 E CB -0.664 28.418 29.700 -1.030 0.000 0.746 164 E HN 0.618 nan 8.360 nan 0.000 0.452 165 A N 1.315 123.884 122.820 -0.417 0.000 1.917 165 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 165 A C 2.510 180.075 177.584 -0.032 0.000 1.182 165 A CA 2.946 54.956 52.037 -0.043 0.000 0.633 165 A CB -1.216 17.814 19.000 0.050 0.000 0.819 165 A HN 0.449 nan 8.150 nan 0.000 0.448 166 T N -2.769 111.707 114.554 -0.131 0.000 2.833 166 T HA -0.091 4.259 4.350 -0.001 0.000 0.269 166 T C 1.675 176.287 174.700 -0.147 0.000 1.054 166 T CA 1.516 63.545 62.100 -0.119 0.000 1.135 166 T CB -0.720 68.068 68.868 -0.134 0.000 0.869 166 T HN 0.082 nan 8.240 nan 0.000 0.466 167 V N 1.860 121.628 119.914 -0.243 0.000 2.270 167 V HA -0.159 3.960 4.120 -0.001 0.000 0.245 167 V C 2.536 178.490 176.094 -0.234 0.000 1.043 167 V CA 2.154 64.288 62.300 -0.276 0.000 1.014 167 V CB -0.923 30.659 31.823 -0.401 0.000 0.645 167 V HN 0.656 nan 8.190 nan 0.000 0.447 168 H N 0.223 119.295 119.070 0.003 0.000 2.387 168 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 168 H C 2.271 177.598 175.328 -0.002 0.000 1.090 168 H CA 1.353 57.419 56.048 0.030 0.000 1.332 168 H CB -0.303 29.608 29.762 0.249 0.000 1.386 168 H HN 0.459 nan 8.280 nan 0.000 0.516 169 A N 0.394 123.306 122.820 0.153 0.000 1.883 169 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 169 A C 2.396 180.069 177.584 0.148 0.000 1.186 169 A CA 2.203 54.371 52.037 0.218 0.000 0.624 169 A CB -1.045 18.107 19.000 0.254 0.000 0.822 169 A HN 0.403 nan 8.150 nan 0.000 0.444 170 T N -0.266 114.295 114.554 0.011 0.000 2.708 170 T HA -0.142 4.207 4.350 -0.001 0.000 0.266 170 T C 2.079 176.781 174.700 0.004 0.000 1.037 170 T CA 1.431 63.532 62.100 0.002 0.000 1.146 170 T CB -0.263 68.590 68.868 -0.025 0.000 0.865 170 T HN 0.465 nan 8.240 nan 0.000 0.435 171 R N 0.076 120.515 120.500 -0.101 0.000 2.091 171 R HA -0.124 4.215 4.340 -0.001 0.000 0.238 171 R C 2.280 178.372 176.300 -0.346 0.000 1.136 171 R CA 1.490 57.391 56.100 -0.331 0.000 0.959 171 R CB -0.848 28.974 30.300 -0.797 0.000 0.856 171 R HN 0.508 nan 8.270 nan 0.000 0.437 172 Y N 2.304 122.403 120.300 -0.335 0.000 2.181 172 Y HA -0.134 4.415 4.550 -0.001 0.000 0.288 172 Y C 1.170 177.079 175.900 0.015 0.000 1.146 172 Y CA 1.086 59.152 58.100 -0.058 0.000 1.164 172 Y CB -0.248 38.266 38.460 0.090 0.000 0.982 172 Y HN 0.090 nan 8.280 nan 0.000 0.515 181 L N 1.093 122.294 121.223 -0.036 0.000 2.017 181 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 181 L C 2.031 178.845 176.870 -0.094 0.000 1.073 181 L CA 2.117 56.852 54.840 -0.175 0.000 0.745 181 L CB -0.785 41.084 42.059 -0.317 0.000 0.894 181 L HN 0.186 nan 8.230 nan 0.000 0.432 182 E N -0.072 120.083 120.200 -0.074 0.000 2.097 182 E HA -0.261 4.089 4.350 -0.001 0.000 0.196 182 E C 2.224 178.816 176.600 -0.014 0.000 1.000 182 E CA 1.293 57.661 56.400 -0.053 0.000 0.804 182 E CB -0.349 29.308 29.700 -0.071 0.000 0.740 182 E HN 0.266 nan 8.360 nan 0.000 0.454 183 L N 1.006 122.221 121.223 -0.012 0.000 2.056 183 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 183 L C 2.129 179.124 176.870 0.208 0.000 1.078 183 L CA 1.356 56.211 54.840 0.025 0.000 0.749 183 L CB -0.310 41.669 42.059 -0.134 0.000 0.901 183 L HN 0.099 nan 8.230 nan 0.000 0.433 184 I N -0.964 119.740 120.570 0.223 0.000 2.226 184 I HA -0.322 3.848 4.170 -0.001 0.000 0.245 184 I C 2.544 178.827 176.117 0.277 0.000 1.100 184 I CA 1.018 62.497 61.300 0.297 0.000 1.374 184 I CB -0.336 37.775 38.000 0.185 0.000 1.057 184 I HN 0.234 nan 8.210 nan 0.000 0.413 185 R N -0.344 120.250 120.500 0.157 0.000 2.103 185 R HA -0.260 4.080 4.340 -0.001 0.000 0.242 185 R C 2.376 178.782 176.300 0.177 0.000 1.142 185 R CA 1.809 58.023 56.100 0.191 0.000 0.960 185 R CB -0.864 29.486 30.300 0.082 0.000 0.858 185 R HN 0.583 nan 8.270 nan 0.000 0.439 186 H N -0.199 118.880 119.070 0.015 0.000 2.357 186 H HA -0.141 4.415 4.556 -0.001 0.000 0.301 186 H C 1.437 176.698 175.328 -0.112 0.000 1.082 186 H CA 1.512 57.499 56.048 -0.102 0.000 1.342 186 H CB 0.012 29.625 29.762 -0.249 0.000 1.389 186 H HN 0.203 nan 8.280 nan 0.000 0.511 187 Y N 1.419 121.648 120.300 -0.119 0.000 2.421 187 Y HA -0.130 4.419 4.550 -0.000 0.000 0.292 187 Y C 2.754 178.581 175.900 -0.123 0.000 1.136 187 Y CA 1.130 59.120 58.100 -0.184 0.000 1.255 187 Y CB -0.183 38.277 38.460 -0.001 0.000 0.991 187 Y HN 0.326 nan 8.280 nan 0.000 0.552 188 E N 0.475 120.730 120.200 0.093 0.000 2.085 188 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 188 E C 2.103 178.678 176.600 -0.042 0.000 0.994 188 E CA 1.751 58.168 56.400 0.028 0.000 0.801 188 E CB -0.072 29.666 29.700 0.062 0.000 0.743 188 E HN 0.543 nan 8.360 nan 0.000 0.453 189 S N 0.175 115.832 115.700 -0.072 0.000 2.406 189 S HA -0.115 4.354 4.470 -0.001 0.000 0.228 189 S C 2.056 176.613 174.600 -0.072 0.000 1.020 189 S CA 0.641 58.800 58.200 -0.068 0.000 0.965 189 S CB -0.273 62.898 63.200 -0.050 0.000 0.798 189 S HN 0.158 nan 8.310 nan 0.000 0.488 190 L N 2.138 123.296 121.223 -0.109 0.000 2.072 190 L HA 0.282 4.621 4.340 -0.001 0.000 0.205 190 L C 2.754 179.617 176.870 -0.011 0.000 1.079 190 L CA 1.424 56.233 54.840 -0.052 0.000 0.752 190 L CB -1.433 40.602 42.059 -0.039 0.000 0.906 190 L HN 0.361 nan 8.230 nan 0.000 0.436 191 A N -1.826 120.991 122.820 -0.006 0.000 1.933 191 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 191 A C 2.428 180.004 177.584 -0.014 0.000 1.175 191 A CA 2.029 54.064 52.037 -0.004 0.000 0.628 191 A CB -0.732 18.261 19.000 -0.011 0.000 0.814 191 A HN 0.474 nan 8.150 nan 0.000 0.444 192 S N -0.568 115.113 115.700 -0.031 0.000 2.387 192 S HA -0.077 4.392 4.470 -0.001 0.000 0.226 192 S C 1.942 176.531 174.600 -0.018 0.000 1.026 192 S CA 1.395 59.575 58.200 -0.032 0.000 0.972 192 S CB -0.130 63.043 63.200 -0.046 0.000 0.814 192 S HN 0.626 nan 8.310 nan 0.000 0.477 193 K N 0.123 120.514 120.400 -0.014 0.000 2.031 193 K HA 0.043 4.363 4.320 -0.001 0.000 0.205 193 K C 1.915 178.516 176.600 0.002 0.000 1.049 193 K CA 1.329 57.612 56.287 -0.006 0.000 0.939 193 K CB -0.149 32.348 32.500 -0.005 0.000 0.717 193 K HN 0.324 nan 8.250 nan 0.000 0.438 194 C N 0.133 119.438 119.300 0.008 0.000 2.865 194 C HA 0.224 4.684 4.460 -0.001 0.000 0.280 194 C C 1.348 176.353 174.990 0.025 0.000 1.255 194 C CA -0.833 58.195 59.018 0.017 0.000 1.705 194 C CB -0.296 27.460 27.740 0.026 0.000 2.080 194 C HN 0.432 nan 8.230 nan 0.000 0.591 195 G N 0.435 109.250 108.800 0.024 0.000 2.539 195 G HA2 0.480 4.440 3.960 -0.001 0.000 0.258 195 G HA3 0.480 4.440 3.960 -0.001 0.000 0.258 195 G C 0.375 175.292 174.900 0.028 0.000 1.202 195 G CA 0.424 45.546 45.100 0.037 0.000 0.851 195 G HN 0.463 nan 8.290 nan 0.000 0.556 196 G N -0.537 108.285 108.800 0.037 0.000 2.563 196 G HA2 0.321 4.281 3.960 -0.001 0.000 0.283 196 G HA3 0.321 4.281 3.960 -0.001 0.000 0.283 196 G C 0.542 175.458 174.900 0.027 0.000 1.309 196 G CA -0.097 45.020 45.100 0.028 0.000 1.022 196 G HN 0.421 nan 8.290 nan 0.000 0.501 197 D N -0.178 120.235 120.400 0.022 0.000 2.133 197 D HA -0.134 4.506 4.640 -0.001 0.000 0.195 197 D C 2.668 178.985 176.300 0.028 0.000 0.997 197 D CA 1.656 55.667 54.000 0.018 0.000 0.840 197 D CB -0.315 40.494 40.800 0.015 0.000 0.947 197 D HN 0.352 nan 8.370 nan 0.000 0.452 198 A N 0.588 123.435 122.820 0.046 0.000 1.902 198 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 198 A C 2.087 179.714 177.584 0.072 0.000 1.181 198 A CA 1.538 53.614 52.037 0.065 0.000 0.623 198 A CB -0.421 18.632 19.000 0.088 0.000 0.818 198 A HN 0.086 nan 8.150 nan 0.000 0.443 199 E N 0.207 120.452 120.200 0.075 0.000 2.072 199 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 199 E C 2.002 178.611 176.600 0.016 0.000 0.985 199 E CA 1.424 57.858 56.400 0.057 0.000 0.801 199 E CB -0.167 29.575 29.700 0.070 0.000 0.750 199 E HN 0.626 nan 8.360 nan 0.000 0.452 200 K N 0.399 120.803 120.400 0.007 0.000 2.057 200 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 200 K C 2.077 178.663 176.600 -0.023 0.000 1.049 200 K CA 1.375 57.649 56.287 -0.022 0.000 0.931 200 K CB -0.089 32.398 32.500 -0.022 0.000 0.714 200 K HN -0.112 nan 8.250 nan 0.000 0.440 201 K N 1.457 121.858 120.400 0.002 0.000 2.097 201 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 201 K C 1.848 178.462 176.600 0.024 0.000 1.049 201 K CA 1.508 57.801 56.287 0.009 0.000 0.933 201 K CB -0.368 32.145 32.500 0.023 0.000 0.717 201 K HN 0.115 nan 8.250 nan 0.000 0.442 202 A N 0.401 123.243 122.820 0.036 0.000 1.902 202 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 202 A C 2.197 179.816 177.584 0.058 0.000 1.181 202 A CA 1.979 54.050 52.037 0.057 0.000 0.623 202 A CB -0.592 18.437 19.000 0.047 0.000 0.818 202 A HN 0.460 nan 8.150 nan 0.000 0.443 203 M N -0.139 119.469 119.600 0.013 0.000 2.175 203 M HA -0.065 4.415 4.480 -0.001 0.000 0.264 203 M C 1.923 178.202 176.300 -0.034 0.000 1.063 203 M CA 1.999 57.297 55.300 -0.002 0.000 1.119 203 M CB -0.404 32.148 32.600 -0.080 0.000 1.377 203 M HN 0.441 nan 8.290 nan 0.000 0.415 204 K N -0.492 119.867 120.400 -0.068 0.000 2.032 204 K HA -0.182 4.138 4.320 -0.001 0.000 0.209 204 K C 1.750 178.381 176.600 0.051 0.000 1.048 204 K CA 1.448 57.703 56.287 -0.052 0.000 0.927 204 K CB -0.291 32.184 32.500 -0.042 0.000 0.712 204 K HN 0.242 nan 8.250 nan 0.000 0.441 205 L N 1.588 122.847 121.223 0.060 0.000 2.081 205 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 205 L C 2.104 179.017 176.870 0.071 0.000 1.080 205 L CA 1.532 56.414 54.840 0.071 0.000 0.754 205 L CB -0.557 41.566 42.059 0.106 0.000 0.893 205 L HN 0.296 nan 8.230 nan 0.000 0.433 206 I N -2.541 118.134 120.570 0.175 0.000 2.163 206 I HA -0.355 3.815 4.170 -0.001 0.000 0.240 206 I C 2.344 178.540 176.117 0.132 0.000 1.081 206 I CA 1.107 62.538 61.300 0.218 0.000 1.353 206 I CB -0.480 37.721 38.000 0.335 0.000 1.054 206 I HN 0.157 nan 8.210 nan 0.000 0.407 207 Y N 1.592 121.881 120.300 -0.018 0.000 2.102 207 Y HA -0.293 4.257 4.550 -0.001 0.000 0.280 207 Y C 2.616 178.470 175.900 -0.077 0.000 1.178 207 Y CA 1.563 59.640 58.100 -0.037 0.000 1.146 207 Y CB -0.686 37.765 38.460 -0.015 0.000 0.968 207 Y HN 0.259 nan 8.280 nan 0.000 0.504 208 E N -0.818 119.422 120.200 0.067 0.000 2.047 208 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 208 E C 2.426 178.948 176.600 -0.131 0.000 0.987 208 E CA 0.909 57.296 56.400 -0.023 0.000 0.799 208 E CB -0.344 29.346 29.700 -0.017 0.000 0.752 208 E HN 0.419 nan 8.360 nan 0.000 0.449 209 A N 1.119 123.770 122.820 -0.282 0.000 2.024 209 A HA -0.074 4.246 4.320 -0.001 0.000 0.220 209 A C 1.279 178.631 177.584 -0.386 0.000 1.164 209 A CA 1.060 52.770 52.037 -0.546 0.000 0.643 209 A CB -0.526 17.590 19.000 -1.473 0.000 0.806 209 A HN 0.234 nan 8.150 nan 0.000 0.451 210 L N 0.000 121.073 121.223 -0.250 0.000 2.949 210 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 210 L CA 0.000 54.768 54.840 -0.121 0.000 0.813 210 L CB 0.000 42.019 42.059 -0.066 0.000 0.961 210 L HN 0.000 nan 8.230 nan 0.000 0.502