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 3djc_1_C DATA FIRST_RESID 1 DATA SEQUENCE LILCIDVGNS HIYGGVFDGD EIKLRFRHTS KVSTSDELGI FLKSVLRENN DATA SEQUENCE CSPETIRKIA ICSVVPQVDY SLRSACVKYF SIDPFLLQAG VKTGLNIKYR DATA SEQUENCE NPVEVGADRI ANAIAATHSF PNQNIIVIDF GTATTFCAIS HKKAYLGGAI DATA SEQUENCE LPGLRLSADA LSKNTAKLPS VEIIKTESVV GRSTIESIQS GVYYGVLGAC DATA SEQUENCE KELIQRIHHE AFNGDQILIL ATGGFASLFD KQGLYDHLVP DLVLQGIRLA DATA SEQUENCE AMMNTA 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.886 176.870 0.026 0.000 1.165 1 L CA 0.000 54.861 54.840 0.034 0.000 0.813 1 L CB 0.000 42.079 42.059 0.034 0.000 0.961 2 I N 3.336 123.932 120.570 0.043 0.000 2.441 2 I HA 0.599 4.769 4.170 0.000 0.000 0.295 2 I C -1.133 175.024 176.117 0.066 0.000 0.994 2 I CA -0.982 60.331 61.300 0.022 0.000 1.144 2 I CB 1.596 39.575 38.000 -0.035 0.000 1.314 2 I HN 0.607 nan 8.210 nan 0.000 0.445 3 L N 8.525 129.758 121.223 0.016 0.000 2.264 3 L HA 0.458 4.798 4.340 0.000 0.000 0.289 3 L C -1.141 175.739 176.870 0.017 0.000 1.044 3 L CA 0.060 54.911 54.840 0.018 0.000 0.807 3 L CB 0.600 42.627 42.059 -0.053 0.000 1.192 3 L HN 0.644 nan 8.230 nan 0.000 0.425 4 C N 6.272 125.598 119.300 0.043 0.000 2.303 4 C HA 0.634 5.095 4.460 0.000 0.000 0.326 4 C C 0.130 175.068 174.990 -0.086 0.000 1.285 4 C CA -0.864 58.162 59.018 0.012 0.000 1.675 4 C CB 0.096 27.898 27.740 0.103 0.000 2.289 4 C HN 0.711 nan 8.230 nan 0.000 0.512 5 I N 2.689 123.225 120.570 -0.057 0.000 2.509 5 I HA 0.367 4.538 4.170 0.000 0.000 0.293 5 I C -0.892 175.208 176.117 -0.029 0.000 1.020 5 I CA -0.065 61.197 61.300 -0.064 0.000 1.088 5 I CB 1.915 39.926 38.000 0.018 0.000 1.267 5 I HN 0.550 nan 8.210 nan 0.000 0.430 6 D N 5.281 125.670 120.400 -0.018 0.000 2.391 6 D HA 0.414 5.054 4.640 0.000 0.000 0.245 6 D C -1.088 175.263 176.300 0.085 0.000 1.069 6 D CA -0.342 53.681 54.000 0.039 0.000 0.831 6 D CB 2.046 42.888 40.800 0.070 0.000 1.204 6 D HN 0.132 nan 8.370 nan 0.000 0.503 7 V N 4.289 124.243 119.914 0.067 0.000 2.270 7 V HA 0.627 4.748 4.120 0.000 0.000 0.263 7 V C 1.200 177.333 176.094 0.066 0.000 1.066 7 V CA -0.484 61.862 62.300 0.076 0.000 0.857 7 V CB 0.548 32.406 31.823 0.058 0.000 1.099 7 V HN 0.621 nan 8.190 nan 0.000 0.476 8 G N 3.000 111.851 108.800 0.086 0.000 2.537 8 G HA2 0.230 4.190 3.960 0.000 0.000 0.297 8 G HA3 0.230 4.190 3.960 0.000 0.000 0.297 8 G C 0.509 175.431 174.900 0.036 0.000 1.310 8 G CA -0.501 44.638 45.100 0.066 0.000 1.027 8 G HN 0.594 nan 8.290 nan 0.000 0.505 9 N N -0.863 117.848 118.700 0.019 0.000 2.250 9 N HA -0.094 4.647 4.740 0.000 0.000 0.181 9 N C 2.480 177.959 175.510 -0.052 0.000 1.017 9 N CA 1.419 54.465 53.050 -0.007 0.000 0.866 9 N CB 0.124 38.612 38.487 0.001 0.000 0.985 9 N HN 0.454 nan 8.380 nan 0.000 0.429 10 S N -0.488 115.161 115.700 -0.085 0.000 2.371 10 S HA 0.042 4.512 4.470 0.000 0.000 0.219 10 S C 0.402 174.775 174.600 -0.379 0.000 1.040 10 S CA 0.365 58.411 58.200 -0.256 0.000 0.958 10 S CB -0.206 62.813 63.200 -0.301 0.000 0.860 10 S HN 0.225 nan 8.310 nan 0.000 0.487 11 H N -0.463 118.607 119.070 -0.000 0.000 2.622 11 H HA 0.598 5.154 4.556 0.000 0.000 0.363 11 H C -1.090 174.278 175.328 0.067 0.000 1.151 11 H CA -0.877 55.180 56.048 0.016 0.000 1.184 11 H CB 1.671 31.436 29.762 0.006 0.000 1.643 11 H HN 0.143 nan 8.280 nan 0.000 0.531 12 I N 2.916 123.632 120.570 0.243 0.000 2.337 12 I HA 0.020 4.190 4.170 0.000 0.000 0.291 12 I C -0.967 175.338 176.117 0.313 0.000 1.046 12 I CA -0.154 61.293 61.300 0.245 0.000 1.324 12 I CB 0.224 38.377 38.000 0.256 0.000 1.409 12 I HN 0.458 nan 8.210 nan 0.000 0.494 13 Y N 6.618 126.955 120.300 0.063 0.000 2.328 13 Y HA 0.725 5.275 4.550 0.000 0.000 0.336 13 Y C -0.011 175.777 175.900 -0.187 0.000 0.960 13 Y CA -1.283 56.789 58.100 -0.047 0.000 1.134 13 Y CB 1.485 39.923 38.460 -0.036 0.000 1.166 13 Y HN 0.494 nan 8.280 nan 0.000 0.464 14 G N 2.155 110.533 108.800 -0.703 0.000 2.481 14 G HA2 0.635 4.595 3.960 0.000 0.000 0.315 14 G HA3 0.635 4.595 3.960 0.000 0.000 0.315 14 G C -1.157 172.994 174.900 -1.249 0.000 1.231 14 G CA -0.803 43.627 45.100 -1.117 0.000 0.968 14 G HN 1.035 nan 8.290 nan 0.000 0.482 15 G N -1.098 107.238 108.800 -0.773 0.000 2.753 15 G HA2 0.582 4.543 3.960 0.000 0.000 0.297 15 G HA3 0.582 4.543 3.960 0.000 0.000 0.297 15 G C -1.368 173.376 174.900 -0.260 0.000 1.430 15 G CA -0.444 44.338 45.100 -0.530 0.000 1.040 15 G HN 1.277 nan 8.290 nan 0.000 0.530 16 V N 2.798 122.611 119.914 -0.168 0.000 2.432 16 V HA 0.742 4.862 4.120 0.000 0.000 0.275 16 V C -0.995 175.028 176.094 -0.117 0.000 1.043 16 V CA -0.803 61.476 62.300 -0.035 0.000 0.925 16 V CB 0.310 32.150 31.823 0.029 0.000 0.985 16 V HN 0.428 nan 8.190 nan 0.000 0.466 17 F N 4.904 124.815 119.950 -0.065 0.000 2.410 17 F HA 0.433 4.960 4.527 0.000 0.000 0.349 17 F C 0.356 176.131 175.800 -0.042 0.000 1.117 17 F CA -0.530 57.435 58.000 -0.058 0.000 1.104 17 F CB 1.333 40.291 39.000 -0.071 0.000 1.122 17 F HN 0.529 nan 8.300 nan 0.000 0.483 18 D N 2.690 123.156 120.400 0.109 0.000 2.396 18 D HA 0.418 5.058 4.640 0.000 0.000 0.225 18 D C 0.886 177.235 176.300 0.083 0.000 1.121 18 D CA 0.889 54.933 54.000 0.072 0.000 0.853 18 D CB 0.782 41.601 40.800 0.031 0.000 1.043 18 D HN 0.725 nan 8.370 nan 0.000 0.500 19 G N 4.954 113.794 108.800 0.067 0.000 3.024 19 G HA2 -0.436 3.524 3.960 0.000 0.000 0.339 19 G HA3 -0.436 3.524 3.960 0.000 0.000 0.339 19 G C 0.924 175.870 174.900 0.077 0.000 1.200 19 G CA 0.811 45.938 45.100 0.043 0.000 0.968 19 G HN 0.571 nan 8.290 nan 0.000 0.593 20 D N 1.828 122.287 120.400 0.099 0.000 2.454 20 D HA 0.269 4.909 4.640 0.000 0.000 0.214 20 D C 0.736 177.171 176.300 0.224 0.000 1.088 20 D CA 0.929 55.005 54.000 0.126 0.000 0.855 20 D CB 0.231 41.066 40.800 0.059 0.000 1.025 20 D HN 0.746 nan 8.370 nan 0.000 0.502 21 E N 0.360 120.652 120.200 0.155 0.000 2.187 21 E HA 0.392 4.742 4.350 0.000 0.000 0.268 21 E C -0.457 176.083 176.600 -0.099 0.000 0.896 21 E CA -0.755 55.670 56.400 0.042 0.000 0.766 21 E CB 2.136 31.842 29.700 0.010 0.000 1.142 21 E HN 0.032 nan 8.360 nan 0.000 0.408 22 I N 3.591 123.968 120.570 -0.322 0.000 2.494 22 I HA -0.030 4.140 4.170 0.000 0.000 0.289 22 I C 1.475 177.447 176.117 -0.241 0.000 1.106 22 I CA 0.091 61.086 61.300 -0.509 0.000 1.369 22 I CB 0.434 38.051 38.000 -0.638 0.000 1.410 22 I HN 0.676 nan 8.210 nan 0.000 0.523 23 K N 5.959 126.253 120.400 -0.177 0.000 2.243 23 K HA 0.105 4.425 4.320 0.000 0.000 0.201 23 K C -0.068 176.488 176.600 -0.074 0.000 1.051 23 K CA 0.747 56.981 56.287 -0.089 0.000 0.970 23 K CB 0.374 32.845 32.500 -0.048 0.000 0.755 23 K HN 0.548 nan 8.250 nan 0.000 0.465 24 L N 0.031 121.197 121.223 -0.095 0.000 2.592 24 L HA 0.357 4.697 4.340 0.000 0.000 0.258 24 L C -1.807 175.019 176.870 -0.075 0.000 0.926 24 L CA -0.583 54.233 54.840 -0.040 0.000 0.885 24 L CB 1.849 43.922 42.059 0.024 0.000 1.380 24 L HN -0.164 nan 8.230 nan 0.000 0.415 25 R N 3.298 123.776 120.500 -0.036 0.000 2.720 25 R HA 0.897 5.237 4.340 0.000 0.000 0.272 25 R C -1.285 175.081 176.300 0.110 0.000 0.991 25 R CA -0.363 55.693 56.100 -0.072 0.000 1.010 25 R CB 1.747 32.059 30.300 0.019 0.000 1.141 25 R HN 0.648 nan 8.270 nan 0.000 0.494 26 F N -2.078 117.923 119.950 0.085 0.000 2.745 26 F HA 0.683 5.210 4.527 0.000 0.000 0.316 26 F C -1.162 174.809 175.800 0.284 0.000 1.155 26 F CA -1.319 56.774 58.000 0.154 0.000 0.937 26 F CB 1.693 40.751 39.000 0.096 0.000 1.361 26 F HN 0.176 nan 8.300 nan 0.000 0.472 27 R N 0.470 121.340 120.500 0.616 0.000 2.651 27 R HA 0.490 4.830 4.340 0.000 0.000 0.278 27 R C -2.141 174.480 176.300 0.535 0.000 1.010 27 R CA -1.066 55.303 56.100 0.448 0.000 0.896 27 R CB 2.192 32.548 30.300 0.093 0.000 1.211 27 R HN 0.952 nan 8.270 nan 0.000 0.456 28 H N -0.326 118.892 119.070 0.248 0.000 2.961 28 H HA 0.367 4.923 4.556 0.000 0.000 0.371 28 H C -1.020 174.346 175.328 0.063 0.000 1.190 28 H CA -0.312 55.706 56.048 -0.050 0.000 1.138 28 H CB 1.872 31.402 29.762 -0.387 0.000 1.816 28 H HN 0.511 nan 8.280 nan 0.000 0.551 29 T N 1.907 116.162 114.554 -0.498 0.000 2.918 29 T HA 0.236 4.586 4.350 0.000 0.000 0.302 29 T C 0.047 174.587 174.700 -0.267 0.000 1.045 29 T CA -0.214 61.697 62.100 -0.315 0.000 1.114 29 T CB 0.291 68.953 68.868 -0.344 0.000 0.965 29 T HN 0.610 nan 8.240 nan 0.000 0.540 30 S N 2.715 118.341 115.700 -0.124 0.000 2.416 30 S HA 0.438 4.908 4.470 0.000 0.000 0.302 30 S C -0.329 174.224 174.600 -0.077 0.000 1.120 30 S CA -0.798 57.369 58.200 -0.055 0.000 1.067 30 S CB 0.103 63.289 63.200 -0.024 0.000 1.057 30 S HN 0.684 nan 8.310 nan 0.000 0.518 31 K N 1.670 122.032 120.400 -0.062 0.000 2.536 31 K HA 0.397 4.717 4.320 0.000 0.000 0.269 31 K C -0.898 175.697 176.600 -0.008 0.000 0.965 31 K CA -1.064 55.188 56.287 -0.058 0.000 0.860 31 K CB 2.210 34.643 32.500 -0.111 0.000 1.423 31 K HN 0.513 nan 8.250 nan 0.000 0.438 32 V N 1.178 121.089 119.914 -0.004 0.000 2.416 32 V HA 0.172 4.293 4.120 0.000 0.000 0.260 32 V C -0.166 175.946 176.094 0.030 0.000 1.018 32 V CA 0.029 62.338 62.300 0.015 0.000 1.120 32 V CB -0.180 31.647 31.823 0.007 0.000 1.081 32 V HN 0.522 nan 8.190 nan 0.000 0.474 33 S N 3.284 119.017 115.700 0.054 0.000 2.677 33 S HA 0.860 5.330 4.470 0.000 0.000 0.304 33 S C 0.312 174.960 174.600 0.080 0.000 1.108 33 S CA -0.234 58.010 58.200 0.073 0.000 0.944 33 S CB 2.260 65.526 63.200 0.109 0.000 1.127 33 S HN 1.070 nan 8.310 nan 0.000 0.511 34 T N -1.498 113.104 114.554 0.081 0.000 2.950 34 T HA 0.437 4.788 4.350 0.000 0.000 0.288 34 T C 1.268 176.035 174.700 0.111 0.000 1.035 34 T CA -0.169 61.989 62.100 0.095 0.000 1.028 34 T CB 1.302 70.219 68.868 0.083 0.000 1.109 34 T HN 0.526 nan 8.240 nan 0.000 0.514 35 S N 0.067 115.853 115.700 0.144 0.000 2.469 35 S HA -0.137 4.333 4.470 0.000 0.000 0.238 35 S C 1.013 175.747 174.600 0.224 0.000 0.998 35 S CA 1.059 59.366 58.200 0.178 0.000 0.957 35 S CB -0.605 62.710 63.200 0.191 0.000 0.764 35 S HN 0.735 nan 8.310 nan 0.000 0.514 36 D N 1.280 121.791 120.400 0.185 0.000 2.201 36 D HA 0.029 4.669 4.640 0.000 0.000 0.209 36 D C 1.966 178.248 176.300 -0.031 0.000 0.961 36 D CA 0.850 54.946 54.000 0.160 0.000 0.861 36 D CB -0.192 40.716 40.800 0.180 0.000 0.997 36 D HN 0.589 nan 8.370 nan 0.000 0.486 37 E N 0.650 120.859 120.200 0.016 0.000 2.077 37 E HA -0.089 4.262 4.350 0.000 0.000 0.193 37 E C 2.322 178.902 176.600 -0.033 0.000 0.989 37 E CA 0.537 56.938 56.400 0.001 0.000 0.800 37 E CB 0.064 29.789 29.700 0.042 0.000 0.746 37 E HN 0.190 nan 8.360 nan 0.000 0.452 38 L N -0.262 120.948 121.223 -0.021 0.000 2.109 38 L HA -0.029 4.311 4.340 0.000 0.000 0.207 38 L C 2.458 179.306 176.870 -0.037 0.000 1.086 38 L CA 0.970 55.792 54.840 -0.032 0.000 0.760 38 L CB -0.289 41.792 42.059 0.037 0.000 0.910 38 L HN 0.210 nan 8.230 nan 0.000 0.437 39 G N -0.202 108.497 108.800 -0.169 0.000 2.448 39 G HA2 -0.145 3.816 3.960 0.000 0.000 0.218 39 G HA3 -0.145 3.816 3.960 0.000 0.000 0.218 39 G C 1.487 175.967 174.900 -0.701 0.000 1.135 39 G CA 0.143 44.970 45.100 -0.455 0.000 0.784 39 G HN 0.107 nan 8.290 nan 0.000 0.543 40 I N 0.230 120.467 120.570 -0.555 0.000 2.233 40 I HA 0.021 4.191 4.170 0.000 0.000 0.243 40 I C 2.327 178.333 176.117 -0.185 0.000 1.093 40 I CA 0.291 61.383 61.300 -0.347 0.000 1.380 40 I CB -1.245 36.637 38.000 -0.197 0.000 1.067 40 I HN 0.196 nan 8.210 nan 0.000 0.413 41 F N 1.775 121.571 119.950 -0.257 0.000 2.069 41 F HA -0.234 4.293 4.527 0.000 0.000 0.298 41 F C 2.429 178.066 175.800 -0.271 0.000 1.113 41 F CA 1.742 59.587 58.000 -0.258 0.000 1.214 41 F CB -0.497 38.279 39.000 -0.374 0.000 0.978 41 F HN -0.081 nan 8.300 nan 0.000 0.474 42 L N 0.235 121.356 121.223 -0.169 0.000 1.990 42 L HA -0.304 4.036 4.340 0.000 0.000 0.213 42 L C 2.574 179.383 176.870 -0.102 0.000 1.072 42 L CA 2.004 56.742 54.840 -0.169 0.000 0.755 42 L CB -0.784 41.397 42.059 0.203 0.000 0.889 42 L HN 0.120 nan 8.230 nan 0.000 0.432 43 K N -0.917 119.473 120.400 -0.018 0.000 2.057 43 K HA -0.154 4.166 4.320 0.000 0.000 0.207 43 K C 2.417 178.917 176.600 -0.167 0.000 1.049 43 K CA 1.501 57.742 56.287 -0.078 0.000 0.931 43 K CB -0.182 32.186 32.500 -0.221 0.000 0.714 43 K HN 0.113 nan 8.250 nan 0.000 0.440 44 S N 0.605 116.159 115.700 -0.243 0.000 2.348 44 S HA -0.115 4.355 4.470 0.000 0.000 0.221 44 S C 1.945 176.344 174.600 -0.336 0.000 1.033 44 S CA 1.042 59.092 58.200 -0.250 0.000 1.010 44 S CB -0.194 62.869 63.200 -0.228 0.000 0.891 44 S HN 0.177 nan 8.310 nan 0.000 0.442 45 V N 1.753 121.311 119.914 -0.595 0.000 2.490 45 V HA -0.121 4.000 4.120 0.000 0.000 0.250 45 V C 2.013 177.858 176.094 -0.414 0.000 1.061 45 V CA 1.661 63.558 62.300 -0.672 0.000 1.064 45 V CB -0.411 30.634 31.823 -1.298 0.000 0.670 45 V HN 0.471 nan 8.190 nan 0.000 0.461 46 L N -0.749 120.277 121.223 -0.328 0.000 1.988 46 L HA -0.151 4.189 4.340 0.000 0.000 0.207 46 L C 2.785 179.597 176.870 -0.097 0.000 1.071 46 L CA 2.005 56.759 54.840 -0.143 0.000 0.744 46 L CB -0.664 41.373 42.059 -0.037 0.000 0.893 46 L HN 0.183 nan 8.230 nan 0.000 0.433 47 R N -0.116 120.324 120.500 -0.100 0.000 2.094 47 R HA -0.174 4.167 4.340 0.000 0.000 0.239 47 R C 2.212 178.471 176.300 -0.069 0.000 1.137 47 R CA 1.568 57.625 56.100 -0.072 0.000 0.943 47 R CB -0.330 29.925 30.300 -0.076 0.000 0.850 47 R HN 0.378 nan 8.270 nan 0.000 0.433 48 E N 0.277 120.421 120.200 -0.093 0.000 2.204 48 E HA -0.101 4.250 4.350 0.000 0.000 0.194 48 E C 0.886 177.452 176.600 -0.057 0.000 0.989 48 E CA 0.692 57.048 56.400 -0.074 0.000 0.824 48 E CB -0.179 29.468 29.700 -0.087 0.000 0.756 48 E HN 0.356 nan 8.360 nan 0.000 0.477 49 N N 1.109 119.770 118.700 -0.065 0.000 2.322 49 N HA 0.004 4.744 4.740 0.000 0.000 0.216 49 N C -0.670 174.825 175.510 -0.025 0.000 1.144 49 N CA 0.020 53.047 53.050 -0.038 0.000 0.830 49 N CB 0.048 38.516 38.487 -0.032 0.000 1.034 49 N HN 0.164 nan 8.380 nan 0.000 0.484 50 N N -0.453 118.231 118.700 -0.027 0.000 2.758 50 N HA -0.183 4.557 4.740 0.000 0.000 0.248 50 N C -0.941 174.563 175.510 -0.010 0.000 1.076 50 N CA 0.342 53.382 53.050 -0.017 0.000 0.696 50 N CB -1.722 36.757 38.487 -0.013 0.000 0.979 50 N HN 0.262 nan 8.380 nan 0.000 0.550 51 C N 0.847 120.140 119.300 -0.011 0.000 2.344 51 C HA 0.547 5.007 4.460 0.000 0.000 0.326 51 C C 0.649 175.645 174.990 0.009 0.000 1.201 51 C CA -0.612 58.408 59.018 0.003 0.000 1.410 51 C CB 0.794 28.540 27.740 0.010 0.000 2.070 51 C HN 0.470 nan 8.230 nan 0.000 0.445 52 S N 6.077 121.786 115.700 0.016 0.000 2.516 52 S HA 0.215 4.685 4.470 0.000 0.000 0.282 52 S C -1.289 173.346 174.600 0.059 0.000 1.286 52 S CA -0.589 57.625 58.200 0.024 0.000 1.066 52 S CB 0.862 64.074 63.200 0.019 0.000 0.884 52 S HN 0.741 nan 8.310 nan 0.000 0.491 53 P HA -0.008 nan 4.420 nan 0.000 0.222 53 P C 0.375 177.795 177.300 0.200 0.000 1.147 53 P CA 0.797 64.012 63.100 0.192 0.000 0.790 53 P CB 0.147 31.913 31.700 0.110 0.000 0.780 54 E N -1.612 118.645 120.200 0.096 0.000 2.445 54 E HA -0.009 4.341 4.350 0.000 0.000 0.189 54 E C 1.372 178.016 176.600 0.072 0.000 1.069 54 E CA 0.624 57.072 56.400 0.080 0.000 0.871 54 E CB -0.742 28.978 29.700 0.034 0.000 0.991 54 E HN 0.334 nan 8.360 nan 0.000 0.481 55 T N -2.470 112.130 114.554 0.075 0.000 3.014 55 T HA 0.168 4.518 4.350 0.000 0.000 0.250 55 T C 0.817 175.553 174.700 0.061 0.000 1.060 55 T CA -0.342 61.791 62.100 0.056 0.000 1.040 55 T CB 0.191 69.083 68.868 0.039 0.000 0.971 55 T HN -0.078 nan 8.240 nan 0.000 0.497 56 I N 3.086 123.708 120.570 0.087 0.000 2.471 56 I HA 0.272 4.443 4.170 0.000 0.000 0.294 56 I C 1.325 177.479 176.117 0.061 0.000 1.123 56 I CA 0.153 61.490 61.300 0.061 0.000 1.336 56 I CB 0.754 38.773 38.000 0.033 0.000 1.430 56 I HN 0.175 nan 8.210 nan 0.000 0.533 57 R N 4.880 125.401 120.500 0.034 0.000 2.206 57 R HA 0.173 4.514 4.340 0.000 0.000 0.198 57 R C 0.095 176.404 176.300 0.015 0.000 0.986 57 R CA 0.933 57.051 56.100 0.031 0.000 1.029 57 R CB 0.440 30.752 30.300 0.020 0.000 0.966 57 R HN 0.464 nan 8.270 nan 0.000 0.487 58 K N -0.193 120.205 120.400 -0.004 0.000 2.375 58 K HA 0.468 4.788 4.320 0.000 0.000 0.249 58 K C -1.055 175.525 176.600 -0.033 0.000 0.942 58 K CA -0.659 55.618 56.287 -0.016 0.000 0.806 58 K CB 2.707 35.189 32.500 -0.031 0.000 1.227 58 K HN -0.099 nan 8.250 nan 0.000 0.430 59 I N 1.440 121.995 120.570 -0.024 0.000 2.533 59 I HA 0.475 4.645 4.170 0.000 0.000 0.290 59 I C -1.024 175.115 176.117 0.036 0.000 1.056 59 I CA -0.823 60.458 61.300 -0.032 0.000 1.057 59 I CB 2.157 40.104 38.000 -0.088 0.000 1.240 59 I HN 0.647 nan 8.210 nan 0.000 0.423 60 A N 7.460 130.312 122.820 0.052 0.000 2.374 60 A HA 0.913 5.233 4.320 0.000 0.000 0.305 60 A C -1.010 176.622 177.584 0.080 0.000 1.053 60 A CA -0.407 51.725 52.037 0.159 0.000 0.726 60 A CB 1.119 20.248 19.000 0.215 0.000 1.229 60 A HN 0.637 nan 8.150 nan 0.000 0.431 61 I N 1.836 122.423 120.570 0.028 0.000 2.498 61 I HA 0.477 4.648 4.170 0.000 0.000 0.290 61 I C -0.218 175.851 176.117 -0.079 0.000 1.032 61 I CA -0.637 60.648 61.300 -0.025 0.000 1.073 61 I CB 2.038 40.019 38.000 -0.032 0.000 1.251 61 I HN 0.802 nan 8.210 nan 0.000 0.426 62 C N 3.265 122.539 119.300 -0.042 0.000 2.455 62 C HA 0.884 5.344 4.460 0.000 0.000 0.320 62 C C -0.146 174.827 174.990 -0.028 0.000 1.226 62 C CA -0.351 58.633 59.018 -0.056 0.000 1.569 62 C CB 1.070 28.790 27.740 -0.034 0.000 2.200 62 C HN 0.845 nan 8.230 nan 0.000 0.491 63 S N 2.063 117.740 115.700 -0.037 0.000 2.548 63 S HA 0.733 5.204 4.470 0.000 0.000 0.286 63 S C -0.341 174.251 174.600 -0.013 0.000 1.098 63 S CA -0.381 57.812 58.200 -0.013 0.000 0.930 63 S CB 2.031 65.225 63.200 -0.009 0.000 1.070 63 S HN 1.370 nan 8.310 nan 0.000 0.480 64 V N 3.607 123.523 119.914 0.003 0.000 3.398 64 V HA 0.397 4.517 4.120 0.000 0.000 0.298 64 V C -0.962 175.137 176.094 0.009 0.000 1.496 64 V CA 0.249 62.551 62.300 0.002 0.000 1.044 64 V CB 1.022 32.849 31.823 0.006 0.000 0.880 64 V HN 0.674 nan 8.190 nan 0.000 0.443 65 V N 2.243 122.165 119.914 0.014 0.000 2.325 65 V HA 0.371 4.491 4.120 0.000 0.000 0.280 65 V C -1.732 174.375 176.094 0.021 0.000 1.016 65 V CA -1.092 61.218 62.300 0.017 0.000 0.818 65 V CB 1.298 33.132 31.823 0.019 0.000 1.019 65 V HN 0.226 nan 8.190 nan 0.000 0.434 66 P HA -0.049 nan 4.420 nan 0.000 0.229 66 P C 1.386 178.711 177.300 0.042 0.000 1.160 66 P CA 0.644 63.760 63.100 0.027 0.000 0.777 66 P CB 0.353 32.065 31.700 0.020 0.000 0.814 67 Q N -0.587 119.234 119.800 0.036 0.000 2.311 67 Q HA -0.009 4.332 4.340 0.000 0.000 0.203 67 Q C 1.810 177.847 176.000 0.062 0.000 0.954 67 Q CA 1.047 56.874 55.803 0.041 0.000 0.885 67 Q CB -0.311 28.441 28.738 0.023 0.000 0.963 67 Q HN 0.208 nan 8.270 nan 0.000 0.471 68 V N 0.511 120.461 119.914 0.060 0.000 2.951 68 V HA -0.116 4.004 4.120 0.000 0.000 0.255 68 V C 1.699 177.846 176.094 0.088 0.000 1.088 68 V CA 0.941 63.286 62.300 0.075 0.000 1.109 68 V CB -0.323 31.540 31.823 0.067 0.000 0.724 68 V HN 0.146 nan 8.190 nan 0.000 0.471 69 D N -0.168 120.279 120.400 0.077 0.000 2.158 69 D HA -0.236 4.405 4.640 0.000 0.000 0.197 69 D C 1.866 178.216 176.300 0.083 0.000 0.995 69 D CA 1.808 55.846 54.000 0.064 0.000 0.846 69 D CB -0.000 40.828 40.800 0.048 0.000 0.941 69 D HN 0.600 nan 8.370 nan 0.000 0.456 70 Y N 1.006 121.318 120.300 0.019 0.000 2.176 70 Y HA -0.122 4.429 4.550 0.000 0.000 0.291 70 Y C 2.635 178.558 175.900 0.039 0.000 1.122 70 Y CA 1.435 59.550 58.100 0.023 0.000 1.128 70 Y CB -0.020 38.452 38.460 0.020 0.000 1.005 70 Y HN -0.160 nan 8.280 nan 0.000 0.509 71 S N 0.267 116.124 115.700 0.262 0.000 2.402 71 S HA -0.145 4.325 4.470 0.000 0.000 0.229 71 S C 1.757 176.427 174.600 0.116 0.000 1.021 71 S CA 1.242 59.560 58.200 0.197 0.000 0.974 71 S CB -0.454 62.851 63.200 0.174 0.000 0.800 71 S HN 0.376 nan 8.310 nan 0.000 0.484 72 L N 1.869 123.147 121.223 0.092 0.000 2.179 72 L HA 0.177 4.517 4.340 0.000 0.000 0.208 72 L C 2.262 179.161 176.870 0.049 0.000 1.096 72 L CA 1.442 56.331 54.840 0.081 0.000 0.779 72 L CB -0.452 41.656 42.059 0.081 0.000 0.922 72 L HN 0.106 nan 8.230 nan 0.000 0.443 73 R N -1.428 119.066 120.500 -0.009 0.000 2.092 73 R HA -0.124 4.216 4.340 0.000 0.000 0.231 73 R C 2.351 178.619 176.300 -0.054 0.000 1.119 73 R CA 1.371 57.438 56.100 -0.056 0.000 0.970 73 R CB -0.235 29.985 30.300 -0.134 0.000 0.864 73 R HN 0.415 nan 8.270 nan 0.000 0.440 74 S N -0.323 115.333 115.700 -0.073 0.000 2.428 74 S HA -0.022 4.448 4.470 0.000 0.000 0.230 74 S C 1.818 176.475 174.600 0.095 0.000 1.014 74 S CA 0.909 59.093 58.200 -0.026 0.000 0.957 74 S CB -0.004 63.185 63.200 -0.018 0.000 0.784 74 S HN 0.505 nan 8.310 nan 0.000 0.499 75 A N 0.235 123.148 122.820 0.154 0.000 1.930 75 A HA -0.067 4.253 4.320 0.000 0.000 0.217 75 A C 2.404 180.209 177.584 0.369 0.000 1.175 75 A CA 1.510 53.717 52.037 0.283 0.000 0.627 75 A CB -1.232 17.905 19.000 0.229 0.000 0.815 75 A HN 0.725 nan 8.150 nan 0.000 0.443 76 C N -1.229 118.236 119.300 0.274 0.000 2.457 76 C HA -0.010 4.451 4.460 0.000 0.000 0.278 76 C C 2.674 177.821 174.990 0.261 0.000 1.309 76 C CA 0.801 60.016 59.018 0.328 0.000 1.735 76 C CB -1.206 26.615 27.740 0.134 0.000 1.992 76 C HN 0.441 nan 8.230 nan 0.000 0.493 77 V N 1.120 121.115 119.914 0.136 0.000 2.343 77 V HA -0.220 3.901 4.120 0.000 0.000 0.247 77 V C 2.528 178.640 176.094 0.030 0.000 1.051 77 V CA 1.982 64.322 62.300 0.067 0.000 1.036 77 V CB -0.624 31.210 31.823 0.017 0.000 0.654 77 V HN 0.558 nan 8.190 nan 0.000 0.451 78 K N -1.138 119.273 120.400 0.019 0.000 2.044 78 K HA -0.092 4.228 4.320 0.000 0.000 0.204 78 K C 1.917 178.310 176.600 -0.344 0.000 1.049 78 K CA 1.543 57.725 56.287 -0.174 0.000 0.945 78 K CB -0.060 32.325 32.500 -0.190 0.000 0.724 78 K HN 0.524 nan 8.250 nan 0.000 0.440 79 Y N -2.039 118.239 120.300 -0.037 0.000 2.444 79 Y HA 0.160 4.710 4.550 0.000 0.000 0.249 79 Y C 0.692 176.269 175.900 -0.539 0.000 1.134 79 Y CA 0.022 57.959 58.100 -0.272 0.000 1.261 79 Y CB 0.731 38.989 38.460 -0.337 0.000 1.143 79 Y HN -0.015 nan 8.280 nan 0.000 0.523 80 F N -2.456 117.554 119.950 0.101 0.000 2.880 80 F HA 0.200 4.727 4.527 0.000 0.000 0.346 80 F C 1.134 176.951 175.800 0.028 0.000 1.054 80 F CA -0.158 57.880 58.000 0.063 0.000 1.151 80 F CB 0.366 39.407 39.000 0.068 0.000 1.066 80 F HN -0.361 nan 8.300 nan 0.000 0.566 81 S N 1.459 117.247 115.700 0.147 0.000 3.581 81 S HA -0.214 4.256 4.470 0.000 0.000 0.354 81 S C -0.128 174.527 174.600 0.092 0.000 1.059 81 S CA 0.398 58.646 58.200 0.080 0.000 1.060 81 S CB -1.830 61.392 63.200 0.036 0.000 0.908 81 S HN 0.302 nan 8.310 nan 0.000 0.475 82 I N 1.352 121.997 120.570 0.125 0.000 2.418 82 I HA 0.257 4.427 4.170 0.000 0.000 0.287 82 I C 0.058 176.211 176.117 0.060 0.000 1.008 82 I CA -0.556 60.796 61.300 0.086 0.000 1.104 82 I CB 1.350 39.401 38.000 0.086 0.000 1.264 82 I HN 0.033 nan 8.210 nan 0.000 0.438 83 D N 9.022 129.445 120.400 0.038 0.000 2.338 83 D HA 0.184 4.824 4.640 0.000 0.000 0.255 83 D C -2.131 174.187 176.300 0.030 0.000 1.237 83 D CA -0.978 53.036 54.000 0.023 0.000 0.883 83 D CB 1.149 41.958 40.800 0.015 0.000 1.087 83 D HN 0.208 nan 8.370 nan 0.000 0.485 84 P HA 0.168 nan 4.420 nan 0.000 0.276 84 P C -0.409 176.928 177.300 0.061 0.000 1.244 84 P CA -0.650 62.470 63.100 0.034 0.000 0.801 84 P CB 0.566 32.268 31.700 0.003 0.000 1.006 85 F N 2.737 122.662 119.950 -0.043 0.000 2.456 85 F HA 0.262 4.790 4.527 0.000 0.000 0.358 85 F C -0.828 174.946 175.800 -0.045 0.000 1.095 85 F CA -0.394 57.578 58.000 -0.046 0.000 1.216 85 F CB 0.184 39.150 39.000 -0.057 0.000 1.125 85 F HN -0.018 nan 8.300 nan 0.000 0.549 86 L N 8.102 128.844 121.223 -0.802 0.000 2.298 86 L HA 0.281 4.622 4.340 0.000 0.000 0.284 86 L C -0.435 175.768 176.870 -1.112 0.000 1.013 86 L CA -0.909 53.490 54.840 -0.734 0.000 0.824 86 L CB 0.839 42.686 42.059 -0.353 0.000 1.221 86 L HN 0.659 nan 8.230 nan 0.000 0.418 87 L N 4.907 125.588 121.223 -0.905 0.000 2.505 87 L HA 0.119 4.459 4.340 0.000 0.000 0.275 87 L C 0.471 177.177 176.870 -0.274 0.000 1.264 87 L CA 0.819 55.365 54.840 -0.490 0.000 1.148 87 L CB -0.432 41.531 42.059 -0.160 0.000 1.377 87 L HN 0.644 nan 8.230 nan 0.000 0.442 88 Q N 2.158 121.807 119.800 -0.252 0.000 2.852 88 Q HA 0.698 5.038 4.340 0.000 0.000 0.262 88 Q C -0.362 175.578 176.000 -0.100 0.000 1.051 88 Q CA -0.937 54.774 55.803 -0.153 0.000 0.894 88 Q CB 1.359 30.011 28.738 -0.143 0.000 1.381 88 Q HN 0.616 nan 8.270 nan 0.000 0.501 89 A N -0.233 122.542 122.820 -0.075 0.000 2.451 89 A HA 0.478 4.798 4.320 0.000 0.000 0.266 89 A C 0.790 178.351 177.584 -0.038 0.000 1.119 89 A CA 0.943 52.948 52.037 -0.053 0.000 0.786 89 A CB -0.795 18.179 19.000 -0.043 0.000 1.061 89 A HN 0.882 nan 8.150 nan 0.000 0.503 90 G N 0.989 109.775 108.800 -0.024 0.000 2.192 90 G HA2 -0.009 3.951 3.960 0.000 0.000 0.193 90 G HA3 -0.009 3.951 3.960 0.000 0.000 0.193 90 G C 0.332 175.237 174.900 0.008 0.000 0.999 90 G CA 0.292 45.387 45.100 -0.008 0.000 0.659 90 G HN 2.144 nan 8.290 nan 0.000 0.503 91 V N -1.752 118.173 119.914 0.018 0.000 2.997 91 V HA 0.752 4.873 4.120 0.000 0.000 0.311 91 V C 0.825 176.955 176.094 0.059 0.000 1.066 91 V CA -0.911 61.431 62.300 0.071 0.000 1.039 91 V CB 1.659 33.575 31.823 0.155 0.000 1.081 91 V HN 0.306 nan 8.190 nan 0.000 0.467 92 K N 1.342 121.781 120.400 0.065 0.000 2.363 92 K HA 0.208 4.528 4.320 0.000 0.000 0.289 92 K C 0.904 177.523 176.600 0.031 0.000 1.063 92 K CA 0.630 56.935 56.287 0.030 0.000 0.967 92 K CB 0.699 33.203 32.500 0.007 0.000 0.987 92 K HN 1.092 nan 8.250 nan 0.000 0.473 93 T N 0.228 114.793 114.554 0.019 0.000 2.978 93 T HA 0.170 4.520 4.350 0.000 0.000 0.248 93 T C 1.177 175.881 174.700 0.008 0.000 1.018 93 T CA 0.415 62.522 62.100 0.012 0.000 1.026 93 T CB 0.227 69.095 68.868 -0.001 0.000 1.032 93 T HN 0.711 nan 8.240 nan 0.000 0.485 94 G N 1.769 110.574 108.800 0.008 0.000 2.160 94 G HA2 -0.070 3.891 3.960 0.000 0.000 0.244 94 G HA3 -0.070 3.891 3.960 0.000 0.000 0.244 94 G C -0.272 174.641 174.900 0.022 0.000 1.022 94 G CA 0.292 45.398 45.100 0.012 0.000 0.741 94 G HN 1.097 nan 8.290 nan 0.000 0.508 95 L N -3.781 117.456 121.223 0.025 0.000 2.472 95 L HA 0.800 5.140 4.340 0.000 0.000 0.260 95 L C -0.799 176.098 176.870 0.044 0.000 0.963 95 L CA -1.743 53.123 54.840 0.043 0.000 0.829 95 L CB 1.343 43.440 42.059 0.063 0.000 1.348 95 L HN -0.120 nan 8.230 nan 0.000 0.408 96 N N 2.289 121.026 118.700 0.062 0.000 2.420 96 N HA 0.504 5.244 4.740 0.000 0.000 0.249 96 N C -0.724 174.852 175.510 0.111 0.000 1.033 96 N CA -0.017 53.074 53.050 0.068 0.000 0.944 96 N CB 0.950 39.473 38.487 0.059 0.000 1.113 96 N HN 0.677 nan 8.380 nan 0.000 0.502 97 I N 2.259 122.884 120.570 0.092 0.000 2.436 97 I HA 0.039 4.210 4.170 0.000 0.000 0.289 97 I C 1.091 177.320 176.117 0.186 0.000 1.083 97 I CA -0.013 61.370 61.300 0.138 0.000 1.372 97 I CB 0.662 38.662 38.000 0.000 0.000 1.408 97 I HN 0.166 nan 8.210 nan 0.000 0.516 98 K N 5.126 125.688 120.400 0.270 0.000 2.500 98 K HA 0.169 4.489 4.320 0.000 0.000 0.206 98 K C -0.513 176.252 176.600 0.275 0.000 1.034 98 K CA -0.118 56.300 56.287 0.217 0.000 1.179 98 K CB -0.235 32.357 32.500 0.154 0.000 0.884 98 K HN 0.293 nan 8.250 nan 0.000 0.493 99 Y N 0.346 120.720 120.300 0.123 0.000 2.357 99 Y HA -0.001 4.550 4.550 0.000 0.000 0.340 99 Y C 1.719 177.651 175.900 0.053 0.000 1.260 99 Y CA -0.242 57.914 58.100 0.093 0.000 1.425 99 Y CB 0.781 39.301 38.460 0.101 0.000 1.326 99 Y HN -0.104 nan 8.280 nan 0.000 0.580 100 R N 0.999 121.542 120.500 0.072 0.000 2.083 100 R HA -0.161 4.179 4.340 0.000 0.000 0.237 100 R C -0.037 176.319 176.300 0.092 0.000 1.137 100 R CA 1.597 57.725 56.100 0.046 0.000 0.951 100 R CB -0.370 29.921 30.300 -0.015 0.000 0.851 100 R HN 0.540 nan 8.270 nan 0.000 0.434 101 N N -0.745 118.043 118.700 0.147 0.000 2.524 101 N HA 0.231 4.971 4.740 0.000 0.000 0.261 101 N C -2.370 173.248 175.510 0.180 0.000 0.998 101 N CA -2.092 51.038 53.050 0.134 0.000 0.915 101 N CB 1.710 40.256 38.487 0.098 0.000 1.187 101 N HN -0.201 nan 8.380 nan 0.000 0.507 102 P HA -0.098 nan 4.420 nan 0.000 0.228 102 P C 0.903 178.176 177.300 -0.045 0.000 1.151 102 P CA 0.562 63.677 63.100 0.026 0.000 0.770 102 P CB 0.386 32.094 31.700 0.015 0.000 0.786 103 V N -0.267 119.645 119.914 -0.004 0.000 2.548 103 V HA -0.179 3.941 4.120 0.000 0.000 0.249 103 V C 2.189 178.266 176.094 -0.028 0.000 1.055 103 V CA 1.485 63.771 62.300 -0.023 0.000 1.065 103 V CB -1.167 30.656 31.823 0.000 0.000 0.681 103 V HN 0.176 nan 8.190 nan 0.000 0.462 104 E N 0.382 120.599 120.200 0.028 0.000 2.204 104 E HA -0.107 4.243 4.350 0.000 0.000 0.195 104 E C 0.634 177.203 176.600 -0.053 0.000 0.990 104 E CA 0.582 57.022 56.400 0.066 0.000 0.821 104 E CB -0.001 29.847 29.700 0.248 0.000 0.750 104 E HN 0.486 nan 8.360 nan 0.000 0.477 105 V N 1.930 121.679 119.914 -0.275 0.000 2.421 105 V HA 0.103 4.224 4.120 0.000 0.000 0.271 105 V C 0.856 176.795 176.094 -0.258 0.000 1.031 105 V CA -0.075 61.956 62.300 -0.450 0.000 1.032 105 V CB 0.485 31.860 31.823 -0.748 0.000 1.009 105 V HN 0.085 nan 8.190 nan 0.000 0.477 106 G N 3.412 112.109 108.800 -0.172 0.000 2.544 106 G HA2 0.386 4.347 3.960 0.000 0.000 0.242 106 G HA3 0.386 4.347 3.960 0.000 0.000 0.242 106 G C 1.075 175.900 174.900 -0.124 0.000 1.247 106 G CA 0.019 45.055 45.100 -0.107 0.000 0.840 106 G HN 1.022 nan 8.290 nan 0.000 0.578 107 A N 1.115 123.880 122.820 -0.091 0.000 1.978 107 A HA -0.138 4.182 4.320 0.000 0.000 0.220 107 A C 2.091 179.639 177.584 -0.060 0.000 1.170 107 A CA 2.269 54.255 52.037 -0.084 0.000 0.636 107 A CB -0.401 18.556 19.000 -0.072 0.000 0.810 107 A HN 0.731 nan 8.150 nan 0.000 0.448 108 D N -0.430 119.947 120.400 -0.038 0.000 2.117 108 D HA -0.185 4.455 4.640 0.000 0.000 0.197 108 D C 1.736 178.029 176.300 -0.010 0.000 0.987 108 D CA 1.098 55.093 54.000 -0.008 0.000 0.829 108 D CB -0.530 40.278 40.800 0.013 0.000 0.961 108 D HN 0.275 nan 8.370 nan 0.000 0.460 109 R N 0.181 120.658 120.500 -0.037 0.000 2.115 109 R HA 0.155 4.496 4.340 0.000 0.000 0.226 109 R C 2.592 178.859 176.300 -0.054 0.000 1.100 109 R CA 0.242 56.334 56.100 -0.014 0.000 0.980 109 R CB -0.769 29.522 30.300 -0.015 0.000 0.875 109 R HN 0.374 nan 8.270 nan 0.000 0.445 110 I N 0.607 121.088 120.570 -0.148 0.000 2.233 110 I HA -0.181 3.989 4.170 0.000 0.000 0.243 110 I C 2.469 178.563 176.117 -0.039 0.000 1.093 110 I CA 1.218 62.431 61.300 -0.145 0.000 1.380 110 I CB -0.456 37.431 38.000 -0.187 0.000 1.067 110 I HN 0.046 nan 8.210 nan 0.000 0.413 111 A N 0.857 123.663 122.820 -0.023 0.000 1.917 111 A HA -0.296 4.024 4.320 0.000 0.000 0.219 111 A C 2.071 179.669 177.584 0.024 0.000 1.182 111 A CA 2.420 54.459 52.037 0.004 0.000 0.633 111 A CB -1.214 17.791 19.000 0.009 0.000 0.819 111 A HN 0.528 nan 8.150 nan 0.000 0.448 112 N N -0.332 118.391 118.700 0.039 0.000 2.104 112 N HA -0.119 4.621 4.740 0.000 0.000 0.190 112 N C 1.898 177.460 175.510 0.087 0.000 1.024 112 N CA 1.010 54.099 53.050 0.064 0.000 0.853 112 N CB -0.200 38.328 38.487 0.069 0.000 1.008 112 N HN 0.536 nan 8.380 nan 0.000 0.424 113 A N 0.823 123.703 122.820 0.100 0.000 1.970 113 A HA 0.024 4.344 4.320 0.000 0.000 0.216 113 A C 2.059 179.706 177.584 0.105 0.000 1.170 113 A CA 0.521 52.641 52.037 0.138 0.000 0.645 113 A CB -0.291 18.841 19.000 0.221 0.000 0.816 113 A HN 0.150 nan 8.150 nan 0.000 0.447 114 I N -0.139 120.469 120.570 0.064 0.000 2.179 114 I HA -0.273 3.897 4.170 0.000 0.000 0.242 114 I C 2.861 179.013 176.117 0.058 0.000 1.088 114 I CA 1.295 62.622 61.300 0.044 0.000 1.357 114 I CB -0.184 37.818 38.000 0.003 0.000 1.051 114 I HN 0.334 nan 8.210 nan 0.000 0.409 115 A N 0.219 123.067 122.820 0.047 0.000 2.067 115 A HA 0.071 4.391 4.320 0.000 0.000 0.217 115 A C 2.434 180.087 177.584 0.115 0.000 1.156 115 A CA 1.276 53.347 52.037 0.057 0.000 0.683 115 A CB -0.553 18.465 19.000 0.029 0.000 0.808 115 A HN 0.415 nan 8.150 nan 0.000 0.455 116 A N -0.063 122.835 122.820 0.130 0.000 1.897 116 A HA -0.049 4.271 4.320 0.000 0.000 0.215 116 A C 2.351 180.053 177.584 0.197 0.000 1.181 116 A CA 2.195 54.340 52.037 0.180 0.000 0.620 116 A CB -1.075 18.018 19.000 0.155 0.000 0.821 116 A HN 0.671 nan 8.150 nan 0.000 0.443 117 T N -3.824 110.819 114.554 0.148 0.000 3.067 117 T HA -0.019 4.331 4.350 0.000 0.000 0.261 117 T C 1.632 176.388 174.700 0.092 0.000 1.110 117 T CA 1.374 63.548 62.100 0.123 0.000 1.113 117 T CB -0.392 68.537 68.868 0.102 0.000 0.917 117 T HN 0.657 nan 8.240 nan 0.000 0.499 118 H N 1.217 120.283 119.070 -0.005 0.000 2.403 118 H HA 0.211 4.768 4.556 0.000 0.000 0.298 118 H C 2.215 177.467 175.328 -0.126 0.000 1.059 118 H CA 1.493 57.508 56.048 -0.055 0.000 1.363 118 H CB -0.098 29.627 29.762 -0.062 0.000 1.410 118 H HN 0.285 nan 8.280 nan 0.000 0.528 119 S N -0.631 114.994 115.700 -0.125 0.000 2.395 119 S HA 0.029 4.499 4.470 0.000 0.000 0.225 119 S C -0.341 173.748 174.600 -0.850 0.000 1.027 119 S CA 0.645 58.550 58.200 -0.492 0.000 0.965 119 S CB 0.177 63.083 63.200 -0.490 0.000 0.812 119 S HN 0.321 nan 8.310 nan 0.000 0.482 120 F N 0.700 120.604 119.950 -0.076 0.000 2.686 120 F HA 0.402 4.929 4.527 0.000 0.000 0.365 120 F C -2.249 173.522 175.800 -0.047 0.000 1.196 120 F CA -2.305 55.649 58.000 -0.076 0.000 1.198 120 F CB 1.105 40.056 39.000 -0.081 0.000 1.454 120 F HN -0.063 nan 8.300 nan 0.000 0.539 121 P HA -0.153 nan 4.420 nan 0.000 0.208 121 P C -0.069 177.271 177.300 0.067 0.000 1.189 121 P CA 1.590 64.702 63.100 0.020 0.000 0.931 121 P CB 0.169 31.849 31.700 -0.033 0.000 0.783 122 N N -0.100 118.647 118.700 0.077 0.000 3.052 122 N HA 0.133 4.873 4.740 0.000 0.000 0.302 122 N C -0.267 175.313 175.510 0.116 0.000 1.332 122 N CA -0.032 53.098 53.050 0.133 0.000 1.129 122 N CB -0.233 38.331 38.487 0.128 0.000 1.436 122 N HN 0.291 nan 8.380 nan 0.000 0.536 123 Q N 0.032 119.890 119.800 0.097 0.000 2.359 123 Q HA 0.326 4.666 4.340 0.000 0.000 0.274 123 Q C -1.009 174.958 176.000 -0.055 0.000 1.074 123 Q CA -0.974 54.829 55.803 -0.000 0.000 0.810 123 Q CB 1.785 30.519 28.738 -0.006 0.000 1.342 123 Q HN 0.281 nan 8.270 nan 0.000 0.427 124 N N 2.583 121.137 118.700 -0.244 0.000 2.442 124 N HA 0.255 4.996 4.740 0.000 0.000 0.265 124 N C -0.652 174.555 175.510 -0.505 0.000 1.138 124 N CA 0.433 53.128 53.050 -0.591 0.000 0.956 124 N CB 0.741 38.487 38.487 -1.235 0.000 1.067 124 N HN 0.432 nan 8.380 nan 0.000 0.474 125 I N 3.204 123.625 120.570 -0.248 0.000 2.433 125 I HA 0.405 4.575 4.170 0.000 0.000 0.292 125 I C 0.240 176.454 176.117 0.162 0.000 1.001 125 I CA -0.745 60.535 61.300 -0.034 0.000 1.119 125 I CB 1.603 39.624 38.000 0.036 0.000 1.289 125 I HN 0.181 nan 8.210 nan 0.000 0.438 126 I N 6.193 126.860 120.570 0.162 0.000 2.312 126 I HA 0.244 4.414 4.170 0.000 0.000 0.290 126 I C 0.030 176.203 176.117 0.094 0.000 1.008 126 I CA -0.611 60.799 61.300 0.183 0.000 1.226 126 I CB 1.794 39.923 38.000 0.216 0.000 1.371 126 I HN 0.287 nan 8.210 nan 0.000 0.468 127 V N 8.566 128.522 119.914 0.069 0.000 2.509 127 V HA 0.434 4.554 4.120 0.000 0.000 0.284 127 V C 0.001 176.033 176.094 -0.102 0.000 1.047 127 V CA -0.274 62.032 62.300 0.010 0.000 0.952 127 V CB 1.331 33.180 31.823 0.043 0.000 0.988 127 V HN 0.517 nan 8.190 nan 0.000 0.469 128 I N 5.673 126.121 120.570 -0.202 0.000 2.464 128 I HA 0.351 4.521 4.170 0.000 0.000 0.277 128 I C -0.680 175.196 176.117 -0.401 0.000 1.040 128 I CA -0.526 60.470 61.300 -0.507 0.000 1.153 128 I CB 1.360 38.966 38.000 -0.657 0.000 1.274 128 I HN 0.493 nan 8.210 nan 0.000 0.469 129 D N 6.329 126.520 120.400 -0.348 0.000 2.374 129 D HA 0.179 4.819 4.640 0.000 0.000 0.240 129 D C -0.602 175.554 176.300 -0.240 0.000 1.229 129 D CA -0.063 53.827 54.000 -0.184 0.000 0.895 129 D CB 0.298 41.049 40.800 -0.082 0.000 1.046 129 D HN 0.175 nan 8.370 nan 0.000 0.498 130 F N 3.192 123.096 119.950 -0.078 0.000 2.509 130 F HA 0.422 4.949 4.527 0.000 0.000 0.350 130 F C 1.355 177.244 175.800 0.148 0.000 1.220 130 F CA -0.047 57.980 58.000 0.044 0.000 1.151 130 F CB 0.908 39.980 39.000 0.120 0.000 1.379 130 F HN 0.394 nan 8.300 nan 0.000 0.610 131 G N 0.649 109.610 108.800 0.269 0.000 3.291 131 G HA2 0.160 4.121 3.960 0.000 0.000 0.173 131 G HA3 0.160 4.121 3.960 0.000 0.000 0.173 131 G C 0.845 175.917 174.900 0.285 0.000 1.099 131 G CA -0.101 45.139 45.100 0.232 0.000 0.794 131 G HN 0.241 nan 8.290 nan 0.000 0.651 132 T N 1.166 115.824 114.554 0.173 0.000 2.684 132 T HA 0.216 4.566 4.350 0.000 0.000 0.267 132 T C 1.193 175.958 174.700 0.109 0.000 1.036 132 T CA 1.535 63.720 62.100 0.142 0.000 1.148 132 T CB -0.349 68.566 68.868 0.080 0.000 0.863 132 T HN 0.783 nan 8.240 nan 0.000 0.436 133 A N 1.067 123.934 122.820 0.078 0.000 2.311 133 A HA 0.612 4.932 4.320 0.000 0.000 0.334 133 A C -0.074 177.519 177.584 0.014 0.000 1.139 133 A CA -0.678 51.388 52.037 0.047 0.000 0.830 133 A CB 0.877 19.899 19.000 0.037 0.000 1.234 133 A HN 0.191 nan 8.150 nan 0.000 0.483 134 T N 1.990 116.525 114.554 -0.032 0.000 2.753 134 T HA 0.499 4.849 4.350 0.000 0.000 0.297 134 T C 0.326 174.901 174.700 -0.209 0.000 0.981 134 T CA 0.078 62.055 62.100 -0.206 0.000 0.956 134 T CB 0.358 69.094 68.868 -0.220 0.000 0.936 134 T HN 0.913 nan 8.240 nan 0.000 0.463 135 T N 1.138 115.491 114.554 -0.334 0.000 2.925 135 T HA 0.781 5.131 4.350 0.000 0.000 0.285 135 T C -0.864 173.568 174.700 -0.446 0.000 1.021 135 T CA -0.722 61.268 62.100 -0.184 0.000 1.042 135 T CB 0.595 69.419 68.868 -0.073 0.000 1.037 135 T HN 0.284 nan 8.240 nan 0.000 0.481 136 F N 0.813 120.716 119.950 -0.077 0.000 2.547 136 F HA 0.636 5.163 4.527 0.000 0.000 0.316 136 F C -0.245 175.533 175.800 -0.036 0.000 1.121 136 F CA -0.864 57.093 58.000 -0.072 0.000 0.911 136 F CB 1.980 40.931 39.000 -0.081 0.000 1.179 136 F HN 0.756 nan 8.300 nan 0.000 0.443 137 C N 2.398 121.764 119.300 0.110 0.000 2.481 137 C HA 0.811 5.272 4.460 0.000 0.000 0.324 137 C C 0.141 175.128 174.990 -0.004 0.000 1.170 137 C CA -1.108 57.906 59.018 -0.007 0.000 1.361 137 C CB 0.814 28.549 27.740 -0.008 0.000 1.977 137 C HN 0.983 nan 8.230 nan 0.000 0.459 138 A N 3.698 126.461 122.820 -0.094 0.000 2.409 138 A HA 0.776 5.097 4.320 0.000 0.000 0.262 138 A C -0.558 177.043 177.584 0.029 0.000 1.113 138 A CA 0.072 52.100 52.037 -0.014 0.000 0.790 138 A CB -0.029 18.792 19.000 -0.299 0.000 1.046 138 A HN 0.823 nan 8.150 nan 0.000 0.496 139 I N 2.382 123.154 120.570 0.337 0.000 2.512 139 I HA 0.260 4.431 4.170 0.000 0.000 0.287 139 I C 0.559 176.878 176.117 0.336 0.000 1.069 139 I CA -0.310 61.136 61.300 0.243 0.000 1.056 139 I CB 2.229 40.332 38.000 0.172 0.000 1.229 139 I HN 0.707 nan 8.210 nan 0.000 0.429 140 S N 4.270 120.161 115.700 0.318 0.000 2.614 140 S HA 0.141 4.611 4.470 0.000 0.000 0.265 140 S C 1.264 175.938 174.600 0.122 0.000 1.303 140 S CA -0.202 58.164 58.200 0.276 0.000 1.000 140 S CB 0.590 63.952 63.200 0.270 0.000 0.935 140 S HN 0.830 nan 8.310 nan 0.000 0.551 141 H N 0.757 119.822 119.070 -0.008 0.000 2.546 141 H HA 0.154 4.710 4.556 0.000 0.000 0.277 141 H C 0.461 175.800 175.328 0.020 0.000 1.004 141 H CA 0.868 56.906 56.048 -0.017 0.000 1.231 141 H CB -0.251 29.483 29.762 -0.048 0.000 1.382 141 H HN 0.685 nan 8.280 nan 0.000 0.580 142 K N 1.393 121.540 120.400 -0.421 0.000 2.520 142 K HA 0.090 4.410 4.320 0.000 0.000 0.205 142 K C 0.077 176.627 176.600 -0.083 0.000 1.035 142 K CA -0.188 55.922 56.287 -0.294 0.000 1.188 142 K CB 0.405 32.739 32.500 -0.276 0.000 0.894 142 K HN 0.152 nan 8.250 nan 0.000 0.497 143 K N -0.373 120.017 120.400 -0.017 0.000 3.016 143 K HA -0.210 4.110 4.320 0.000 0.000 0.262 143 K C -0.508 176.142 176.600 0.084 0.000 1.043 143 K CA 0.545 56.861 56.287 0.049 0.000 0.761 143 K CB -1.696 30.828 32.500 0.041 0.000 1.230 143 K HN 0.367 nan 8.250 nan 0.000 0.485 144 A N 1.261 124.138 122.820 0.095 0.000 2.269 144 A HA 0.299 4.619 4.320 0.000 0.000 0.302 144 A C -0.505 177.186 177.584 0.179 0.000 1.266 144 A CA -0.399 51.715 52.037 0.127 0.000 0.894 144 A CB 0.086 19.146 19.000 0.101 0.000 1.147 144 A HN 0.337 nan 8.150 nan 0.000 0.537 145 Y N 3.997 124.345 120.300 0.080 0.000 2.674 145 Y HA 0.238 4.788 4.550 0.000 0.000 0.354 145 Y C 0.619 176.589 175.900 0.118 0.000 1.089 145 Y CA -0.040 58.112 58.100 0.088 0.000 1.444 145 Y CB 0.201 38.684 38.460 0.038 0.000 1.187 145 Y HN 0.658 nan 8.280 nan 0.000 0.523 146 L N 5.161 126.323 121.223 -0.101 0.000 2.341 146 L HA 0.238 4.578 4.340 0.000 0.000 0.214 146 L C 1.410 178.247 176.870 -0.056 0.000 1.115 146 L CA 0.833 55.647 54.840 -0.043 0.000 0.820 146 L CB -0.614 41.394 42.059 -0.086 0.000 0.944 146 L HN 0.944 nan 8.230 nan 0.000 0.452 147 G N -1.449 107.166 108.800 -0.307 0.000 2.362 147 G HA2 0.304 4.264 3.960 0.000 0.000 0.517 147 G HA3 0.304 4.264 3.960 0.000 0.000 0.517 147 G C -0.363 174.460 174.900 -0.128 0.000 1.256 147 G CA -0.504 44.581 45.100 -0.025 0.000 1.027 147 G HN 0.473 nan 8.290 nan 0.000 0.491 148 G N -1.716 107.100 108.800 0.027 0.000 2.498 148 G HA2 0.841 4.801 3.960 0.000 0.000 0.181 148 G HA3 0.841 4.801 3.960 0.000 0.000 0.181 148 G C -0.535 174.402 174.900 0.062 0.000 1.169 148 G CA 1.350 46.464 45.100 0.024 0.000 0.992 148 G HN 2.579 nan 8.290 nan 0.000 0.490 149 A N -0.911 121.980 122.820 0.118 0.000 2.556 149 A HA 0.842 5.162 4.320 0.000 0.000 0.294 149 A C -1.568 176.133 177.584 0.194 0.000 1.091 149 A CA -0.501 51.594 52.037 0.097 0.000 0.704 149 A CB 1.678 20.649 19.000 -0.049 0.000 1.300 149 A HN 1.223 nan 8.150 nan 0.000 0.406 150 I N 1.308 121.957 120.570 0.131 0.000 2.436 150 I HA 0.532 4.702 4.170 0.000 0.000 0.289 150 I C -1.302 174.874 176.117 0.099 0.000 1.010 150 I CA -0.751 60.625 61.300 0.127 0.000 1.098 150 I CB 1.358 39.414 38.000 0.093 0.000 1.266 150 I HN 0.629 nan 8.210 nan 0.000 0.434 151 L N 8.308 129.600 121.223 0.114 0.000 2.319 151 L HA 0.635 4.975 4.340 0.000 0.000 0.267 151 L C -2.239 174.661 176.870 0.050 0.000 1.011 151 L CA -1.900 52.988 54.840 0.080 0.000 0.818 151 L CB 2.345 44.477 42.059 0.122 0.000 1.316 151 L HN 0.380 nan 8.230 nan 0.000 0.432 152 P HA 0.053 nan 4.420 nan 0.000 0.268 152 P C -0.206 177.106 177.300 0.021 0.000 1.205 152 P CA -0.116 63.000 63.100 0.027 0.000 0.771 152 P CB 0.605 32.316 31.700 0.019 0.000 0.858 153 G N 2.134 110.948 108.800 0.024 0.000 2.653 153 G HA2 0.102 4.062 3.960 0.000 0.000 0.265 153 G HA3 0.102 4.062 3.960 0.000 0.000 0.265 153 G C 1.100 175.945 174.900 -0.092 0.000 1.237 153 G CA -0.620 44.490 45.100 0.017 0.000 0.946 153 G HN 0.422 nan 8.290 nan 0.000 0.522 154 L N -0.516 120.514 121.223 -0.321 0.000 2.156 154 L HA 0.018 4.358 4.340 0.000 0.000 0.208 154 L C 3.019 179.622 176.870 -0.444 0.000 1.095 154 L CA 1.154 55.671 54.840 -0.538 0.000 0.770 154 L CB -0.730 40.664 42.059 -1.109 0.000 0.914 154 L HN 0.450 nan 8.230 nan 0.000 0.439 155 R N 0.016 120.293 120.500 -0.371 0.000 2.062 155 R HA -0.028 4.312 4.340 0.000 0.000 0.229 155 R C 2.244 178.540 176.300 -0.007 0.000 1.128 155 R CA 0.850 56.925 56.100 -0.041 0.000 0.960 155 R CB -0.598 29.822 30.300 0.200 0.000 0.855 155 R HN 0.316 nan 8.270 nan 0.000 0.432 156 L N 0.568 121.794 121.223 0.004 0.000 2.131 156 L HA -0.139 4.202 4.340 0.000 0.000 0.210 156 L C 2.138 179.009 176.870 0.001 0.000 1.092 156 L CA 1.122 55.970 54.840 0.014 0.000 0.759 156 L CB -0.266 41.808 42.059 0.026 0.000 0.903 156 L HN 0.128 nan 8.230 nan 0.000 0.435 157 S N -0.128 115.562 115.700 -0.016 0.000 2.402 157 S HA -0.093 4.377 4.470 0.000 0.000 0.229 157 S C 2.087 176.686 174.600 -0.002 0.000 1.021 157 S CA 1.077 59.273 58.200 -0.007 0.000 0.974 157 S CB -0.098 63.096 63.200 -0.010 0.000 0.800 157 S HN 0.511 nan 8.310 nan 0.000 0.484 158 A N 1.690 124.504 122.820 -0.010 0.000 1.935 158 A HA 0.009 4.329 4.320 0.000 0.000 0.214 158 A C 1.693 179.283 177.584 0.011 0.000 1.178 158 A CA 1.043 53.082 52.037 0.003 0.000 0.640 158 A CB -0.436 18.564 19.000 -0.001 0.000 0.825 158 A HN 0.286 nan 8.150 nan 0.000 0.447 159 D N 0.377 120.785 120.400 0.013 0.000 2.178 159 D HA 0.003 4.644 4.640 0.000 0.000 0.202 159 D C 2.136 178.444 176.300 0.014 0.000 0.974 159 D CA 1.320 55.330 54.000 0.017 0.000 0.841 159 D CB -0.241 40.571 40.800 0.021 0.000 0.953 159 D HN 0.401 nan 8.370 nan 0.000 0.478 160 A N 0.259 123.086 122.820 0.012 0.000 1.933 160 A HA -0.109 4.211 4.320 0.000 0.000 0.218 160 A C 2.235 179.827 177.584 0.012 0.000 1.175 160 A CA 0.881 52.925 52.037 0.012 0.000 0.628 160 A CB -0.687 18.320 19.000 0.012 0.000 0.814 160 A HN 0.229 nan 8.150 nan 0.000 0.444 161 L N 0.257 121.488 121.223 0.013 0.000 2.156 161 L HA -0.115 4.225 4.340 0.000 0.000 0.208 161 L C 2.598 179.476 176.870 0.013 0.000 1.095 161 L CA 1.436 56.285 54.840 0.014 0.000 0.770 161 L CB -0.188 41.881 42.059 0.016 0.000 0.914 161 L HN 0.562 nan 8.230 nan 0.000 0.439 162 S N -1.814 113.894 115.700 0.013 0.000 2.548 162 S HA -0.033 4.438 4.470 0.000 0.000 0.215 162 S C 1.696 176.303 174.600 0.011 0.000 0.976 162 S CA -0.032 58.175 58.200 0.012 0.000 0.908 162 S CB 0.187 63.395 63.200 0.014 0.000 0.781 162 S HN 0.300 nan 8.310 nan 0.000 0.519 163 K N 0.945 121.351 120.400 0.011 0.000 2.360 163 K HA 0.286 4.606 4.320 0.000 0.000 0.196 163 K C 0.228 176.833 176.600 0.008 0.000 1.049 163 K CA 0.059 56.351 56.287 0.009 0.000 1.049 163 K CB 0.332 32.838 32.500 0.009 0.000 0.881 163 K HN 0.167 nan 8.250 nan 0.000 0.542 164 N N 0.516 119.222 118.700 0.009 0.000 2.291 164 N HA 0.087 4.827 4.740 0.000 0.000 0.244 164 N C -1.094 174.421 175.510 0.008 0.000 1.216 164 N CA 0.125 53.180 53.050 0.008 0.000 0.879 164 N CB 1.819 40.310 38.487 0.008 0.000 1.167 164 N HN -0.075 nan 8.380 nan 0.000 0.515 165 T N -0.543 114.016 114.554 0.008 0.000 2.912 165 T HA 0.456 4.806 4.350 0.000 0.000 0.299 165 T C 1.025 175.729 174.700 0.008 0.000 1.052 165 T CA -0.546 61.559 62.100 0.008 0.000 0.996 165 T CB 2.531 71.405 68.868 0.010 0.000 1.070 165 T HN 0.021 nan 8.240 nan 0.000 0.465 166 A N 2.111 124.935 122.820 0.007 0.000 1.897 166 A HA 0.108 4.429 4.320 0.000 0.000 0.215 166 A C 1.088 178.676 177.584 0.007 0.000 1.181 166 A CA 1.133 53.174 52.037 0.007 0.000 0.620 166 A CB -0.054 18.950 19.000 0.006 0.000 0.821 166 A HN 0.609 nan 8.150 nan 0.000 0.443 167 K N -0.365 120.040 120.400 0.008 0.000 2.682 167 K HA 0.606 4.926 4.320 0.000 0.000 0.189 167 K C -1.738 174.868 176.600 0.010 0.000 1.062 167 K CA 0.024 56.316 56.287 0.008 0.000 0.997 167 K CB 0.448 32.953 32.500 0.008 0.000 1.405 167 K HN 0.318 nan 8.250 nan 0.000 0.588 168 L N 2.588 123.817 121.223 0.010 0.000 2.676 168 L HA 0.337 4.677 4.340 0.000 0.000 0.262 168 L C -2.532 174.345 176.870 0.012 0.000 0.932 168 L CA -1.461 53.386 54.840 0.012 0.000 0.932 168 L CB 2.290 44.357 42.059 0.013 0.000 1.355 168 L HN 0.254 nan 8.230 nan 0.000 0.421 169 P HA 0.209 nan 4.420 nan 0.000 0.274 169 P C -0.940 176.368 177.300 0.015 0.000 1.246 169 P CA -0.393 62.715 63.100 0.013 0.000 0.795 169 P CB 1.062 32.770 31.700 0.013 0.000 1.006 170 S N 0.090 115.799 115.700 0.015 0.000 2.489 170 S HA 0.389 4.859 4.470 0.000 0.000 0.277 170 S C 0.124 174.735 174.600 0.019 0.000 1.230 170 S CA -0.686 57.524 58.200 0.018 0.000 1.053 170 S CB 0.742 63.953 63.200 0.019 0.000 0.955 170 S HN 0.376 nan 8.310 nan 0.000 0.488 171 V N 1.475 121.401 119.914 0.020 0.000 3.096 171 V HA 0.590 4.710 4.120 0.000 0.000 0.319 171 V C -0.420 175.688 176.094 0.024 0.000 1.103 171 V CA -0.891 61.421 62.300 0.020 0.000 1.016 171 V CB 2.145 33.978 31.823 0.018 0.000 1.090 171 V HN 0.984 nan 8.190 nan 0.000 0.449 172 E N 1.983 122.196 120.200 0.022 0.000 2.231 172 E HA 0.409 4.759 4.350 0.000 0.000 0.277 172 E C -0.849 175.765 176.600 0.024 0.000 0.999 172 E CA -0.526 55.892 56.400 0.030 0.000 0.827 172 E CB 1.101 30.816 29.700 0.024 0.000 1.101 172 E HN 0.375 nan 8.360 nan 0.000 0.393 173 I N 6.485 127.080 120.570 0.042 0.000 2.329 173 I HA 0.104 4.274 4.170 0.000 0.000 0.295 173 I C 0.387 176.513 176.117 0.016 0.000 1.109 173 I CA -0.233 61.086 61.300 0.031 0.000 1.297 173 I CB -1.137 36.894 38.000 0.052 0.000 1.433 173 I HN 0.479 nan 8.210 nan 0.000 0.509 174 I N 4.394 124.944 120.570 -0.034 0.000 3.474 174 I HA 0.548 4.718 4.170 0.000 0.000 0.294 174 I C -0.356 175.635 176.117 -0.211 0.000 1.185 174 I CA -0.944 60.302 61.300 -0.091 0.000 1.003 174 I CB 1.945 39.892 38.000 -0.087 0.000 1.327 174 I HN 0.435 nan 8.210 nan 0.000 0.541 175 K N 1.627 121.830 120.400 -0.328 0.000 2.185 175 K HA 0.397 4.718 4.320 0.000 0.000 0.269 175 K C -0.915 175.361 176.600 -0.541 0.000 0.987 175 K CA -0.191 55.673 56.287 -0.705 0.000 0.865 175 K CB 1.161 33.259 32.500 -0.671 0.000 1.090 175 K HN 0.894 nan 8.250 nan 0.000 0.450 176 T N 1.724 115.892 114.554 -0.642 0.000 2.841 176 T HA 0.265 4.616 4.350 0.000 0.000 0.283 176 T C 0.274 174.892 174.700 -0.137 0.000 1.000 176 T CA -0.653 61.288 62.100 -0.265 0.000 0.977 176 T CB 1.324 70.121 68.868 -0.117 0.000 0.979 176 T HN 0.617 nan 8.240 nan 0.000 0.446 177 E N 2.224 122.416 120.200 -0.014 0.000 2.479 177 E HA 0.152 4.502 4.350 0.000 0.000 0.193 177 E C 0.401 177.078 176.600 0.130 0.000 1.049 177 E CA -0.007 56.441 56.400 0.081 0.000 0.870 177 E CB 0.483 30.193 29.700 0.017 0.000 0.944 177 E HN 0.478 nan 8.360 nan 0.000 0.492 178 S N 0.151 115.941 115.700 0.151 0.000 2.542 178 S HA 0.327 4.797 4.470 0.000 0.000 0.293 178 S C 0.666 175.344 174.600 0.129 0.000 1.089 178 S CA -0.650 57.599 58.200 0.082 0.000 0.961 178 S CB 1.791 65.017 63.200 0.044 0.000 1.062 178 S HN -0.040 nan 8.310 nan 0.000 0.483 179 V N 1.861 121.769 119.914 -0.009 0.000 3.661 179 V HA 0.443 4.564 4.120 0.000 0.000 0.271 179 V C 0.065 176.176 176.094 0.029 0.000 1.315 179 V CA 0.055 62.359 62.300 0.006 0.000 1.072 179 V CB 0.401 32.143 31.823 -0.135 0.000 0.830 179 V HN 0.524 nan 8.190 nan 0.000 0.443 180 V N 2.993 122.916 119.914 0.015 0.000 2.217 180 V HA 0.682 4.803 4.120 0.000 0.000 0.264 180 V C 1.115 177.223 176.094 0.023 0.000 1.107 180 V CA 0.091 62.400 62.300 0.014 0.000 0.913 180 V CB 0.006 31.829 31.823 -0.000 0.000 1.153 180 V HN 0.439 nan 8.190 nan 0.000 0.469 181 G N 2.853 111.673 108.800 0.034 0.000 2.406 181 G HA2 0.315 4.275 3.960 0.000 0.000 0.251 181 G HA3 0.315 4.275 3.960 0.000 0.000 0.251 181 G C 0.441 175.354 174.900 0.020 0.000 1.271 181 G CA -0.470 44.648 45.100 0.030 0.000 0.859 181 G HN 0.675 nan 8.290 nan 0.000 0.540 182 R N 1.078 121.587 120.500 0.016 0.000 2.633 182 R HA 0.322 4.662 4.340 0.000 0.000 0.348 182 R C 0.261 176.568 176.300 0.011 0.000 1.100 182 R CA -0.083 56.023 56.100 0.011 0.000 1.068 182 R CB 0.635 30.940 30.300 0.008 0.000 1.351 182 R HN 0.415 nan 8.270 nan 0.000 0.575 183 S N -1.775 113.933 115.700 0.013 0.000 2.638 183 S HA 0.246 4.716 4.470 0.000 0.000 0.274 183 S C 0.852 175.461 174.600 0.016 0.000 1.157 183 S CA -0.608 57.600 58.200 0.012 0.000 0.826 183 S CB 1.736 64.943 63.200 0.010 0.000 1.139 183 S HN 0.079 nan 8.310 nan 0.000 0.474 184 T N 2.314 116.877 114.554 0.014 0.000 2.812 184 T HA 0.027 4.377 4.350 0.000 0.000 0.264 184 T C 1.850 176.561 174.700 0.019 0.000 1.042 184 T CA 1.341 63.451 62.100 0.016 0.000 1.140 184 T CB -0.381 68.495 68.868 0.014 0.000 0.870 184 T HN 0.549 nan 8.240 nan 0.000 0.445 185 I N 1.123 121.703 120.570 0.016 0.000 2.163 185 I HA -0.198 3.972 4.170 0.000 0.000 0.243 185 I C 2.579 178.707 176.117 0.019 0.000 1.085 185 I CA 1.541 62.851 61.300 0.016 0.000 1.347 185 I CB -0.297 37.710 38.000 0.011 0.000 1.044 185 I HN 0.320 nan 8.210 nan 0.000 0.408 186 E N -0.172 120.040 120.200 0.019 0.000 2.216 186 E HA -0.105 4.245 4.350 0.000 0.000 0.192 186 E C 2.275 178.899 176.600 0.040 0.000 0.988 186 E CA 0.795 57.209 56.400 0.025 0.000 0.834 186 E CB 0.075 29.787 29.700 0.020 0.000 0.772 186 E HN 0.311 nan 8.360 nan 0.000 0.479 187 S N 1.037 116.759 115.700 0.037 0.000 2.368 187 S HA -0.120 4.350 4.470 0.000 0.000 0.225 187 S C 1.993 176.626 174.600 0.054 0.000 1.030 187 S CA 0.729 58.956 58.200 0.045 0.000 0.999 187 S CB -0.098 63.123 63.200 0.034 0.000 0.844 187 S HN 0.315 nan 8.310 nan 0.000 0.459 188 I N 1.050 121.646 120.570 0.045 0.000 2.353 188 I HA -0.216 3.954 4.170 0.000 0.000 0.248 188 I C 2.221 178.373 176.117 0.059 0.000 1.119 188 I CA 1.332 62.660 61.300 0.047 0.000 1.417 188 I CB -0.189 37.831 38.000 0.033 0.000 1.078 188 I HN 0.314 nan 8.210 nan 0.000 0.421 189 Q N 0.200 120.031 119.800 0.052 0.000 2.124 189 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 189 Q C 2.302 178.360 176.000 0.095 0.000 0.977 189 Q CA 2.033 57.867 55.803 0.052 0.000 0.850 189 Q CB 0.002 28.751 28.738 0.019 0.000 0.901 189 Q HN 0.494 nan 8.270 nan 0.000 0.429 190 S N 0.008 115.785 115.700 0.128 0.000 2.368 190 S HA -0.089 4.382 4.470 0.000 0.000 0.224 190 S C 1.863 176.636 174.600 0.288 0.000 1.029 190 S CA 1.051 59.398 58.200 0.244 0.000 0.988 190 S CB -0.373 62.948 63.200 0.202 0.000 0.838 190 S HN 0.613 nan 8.310 nan 0.000 0.462 191 G N 1.598 110.505 108.800 0.179 0.000 2.394 191 G HA2 -0.132 3.829 3.960 0.000 0.000 0.214 191 G HA3 -0.132 3.829 3.960 0.000 0.000 0.214 191 G C 1.608 176.593 174.900 0.141 0.000 1.176 191 G CA 1.027 46.219 45.100 0.153 0.000 0.786 191 G HN 0.530 nan 8.290 nan 0.000 0.533 192 V N -2.034 117.948 119.914 0.115 0.000 2.809 192 V HA 0.013 4.133 4.120 0.000 0.000 0.256 192 V C 2.209 178.373 176.094 0.117 0.000 1.080 192 V CA 1.574 63.928 62.300 0.089 0.000 1.102 192 V CB -0.757 31.094 31.823 0.046 0.000 0.705 192 V HN 0.336 nan 8.190 nan 0.000 0.475 193 Y N 0.774 121.080 120.300 0.010 0.000 2.134 193 Y HA -0.033 4.517 4.550 0.000 0.000 0.283 193 Y C 2.377 178.287 175.900 0.017 0.000 1.108 193 Y CA 1.937 59.996 58.100 -0.068 0.000 1.096 193 Y CB -0.421 37.842 38.460 -0.330 0.000 1.005 193 Y HN 0.224 nan 8.280 nan 0.000 0.487 194 Y N 0.251 120.693 120.300 0.237 0.000 2.509 194 Y HA 0.059 4.609 4.550 0.000 0.000 0.293 194 Y C 2.446 178.391 175.900 0.075 0.000 1.133 194 Y CA 0.785 58.975 58.100 0.150 0.000 1.283 194 Y CB -0.863 37.722 38.460 0.208 0.000 1.001 194 Y HN 0.265 nan 8.280 nan 0.000 0.555 195 G N -0.901 108.014 108.800 0.192 0.000 2.404 195 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 195 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 195 G C 1.810 176.752 174.900 0.071 0.000 1.174 195 G CA 1.129 46.299 45.100 0.116 0.000 0.780 195 G HN 0.321 nan 8.290 nan 0.000 0.537 196 V N 0.579 120.525 119.914 0.054 0.000 2.719 196 V HA 0.139 4.259 4.120 0.000 0.000 0.252 196 V C 2.449 178.500 176.094 -0.072 0.000 1.065 196 V CA 0.841 63.149 62.300 0.013 0.000 1.086 196 V CB -0.023 31.828 31.823 0.047 0.000 0.700 196 V HN 0.347 nan 8.190 nan 0.000 0.467 197 L N 0.383 121.575 121.223 -0.051 0.000 2.017 197 L HA -0.079 4.261 4.340 0.000 0.000 0.208 197 L C 2.339 179.232 176.870 0.038 0.000 1.073 197 L CA 2.499 57.324 54.840 -0.026 0.000 0.745 197 L CB -1.239 40.872 42.059 0.087 0.000 0.894 197 L HN 0.449 nan 8.230 nan 0.000 0.432 198 G N -1.207 107.639 108.800 0.076 0.000 2.421 198 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 198 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 198 G C 1.673 176.584 174.900 0.018 0.000 1.143 198 G CA 0.677 45.814 45.100 0.062 0.000 0.784 198 G HN 0.567 nan 8.290 nan 0.000 0.541 199 A N -0.018 122.804 122.820 0.004 0.000 1.933 199 A HA -0.061 4.259 4.320 0.000 0.000 0.218 199 A C 2.558 180.101 177.584 -0.069 0.000 1.175 199 A CA 1.755 53.769 52.037 -0.038 0.000 0.628 199 A CB -0.903 18.087 19.000 -0.017 0.000 0.814 199 A HN 0.413 nan 8.150 nan 0.000 0.444 200 C N -0.814 118.495 119.300 0.015 0.000 2.476 200 C HA -0.013 4.447 4.460 0.000 0.000 0.278 200 C C 2.673 177.697 174.990 0.056 0.000 1.274 200 C CA 1.026 60.111 59.018 0.111 0.000 1.713 200 C CB -0.934 26.889 27.740 0.138 0.000 2.039 200 C HN 0.601 nan 8.230 nan 0.000 0.484 201 K N 0.722 121.148 120.400 0.044 0.000 2.059 201 K HA -0.256 4.064 4.320 0.000 0.000 0.212 201 K C 1.948 178.559 176.600 0.019 0.000 1.050 201 K CA 2.114 58.429 56.287 0.047 0.000 0.927 201 K CB -0.279 32.252 32.500 0.052 0.000 0.714 201 K HN 0.470 nan 8.250 nan 0.000 0.447 202 E N 0.873 121.061 120.200 -0.020 0.000 2.028 202 E HA -0.147 4.203 4.350 0.000 0.000 0.191 202 E C 1.845 178.390 176.600 -0.093 0.000 0.988 202 E CA 0.907 57.279 56.400 -0.048 0.000 0.799 202 E CB -0.111 29.552 29.700 -0.063 0.000 0.755 202 E HN 0.018 nan 8.360 nan 0.000 0.447 203 L N 0.735 121.835 121.223 -0.205 0.000 2.127 203 L HA -0.129 4.211 4.340 0.000 0.000 0.211 203 L C 2.280 179.045 176.870 -0.174 0.000 1.089 203 L CA 1.381 56.015 54.840 -0.343 0.000 0.757 203 L CB -0.996 40.522 42.059 -0.901 0.000 0.899 203 L HN 0.336 nan 8.230 nan 0.000 0.434 204 I N -0.323 120.223 120.570 -0.039 0.000 2.113 204 I HA -0.381 3.789 4.170 0.000 0.000 0.238 204 I C 2.639 178.833 176.117 0.128 0.000 1.070 204 I CA 1.678 63.025 61.300 0.079 0.000 1.332 204 I CB -0.219 37.846 38.000 0.107 0.000 1.044 204 I HN 0.394 nan 8.210 nan 0.000 0.402 205 Q N 0.228 120.111 119.800 0.138 0.000 2.230 205 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 205 Q C 2.213 178.342 176.000 0.215 0.000 0.963 205 Q CA 0.714 56.668 55.803 0.252 0.000 0.866 205 Q CB -0.241 28.620 28.738 0.205 0.000 0.931 205 Q HN 0.334 nan 8.270 nan 0.000 0.452 206 R N 0.851 121.396 120.500 0.075 0.000 2.066 206 R HA 0.014 4.355 4.340 0.000 0.000 0.232 206 R C 2.258 178.562 176.300 0.005 0.000 1.131 206 R CA 1.340 57.450 56.100 0.017 0.000 0.955 206 R CB -0.441 29.827 30.300 -0.053 0.000 0.851 206 R HN 0.402 nan 8.270 nan 0.000 0.432 207 I N -0.329 120.230 120.570 -0.019 0.000 2.226 207 I HA -0.293 3.877 4.170 0.000 0.000 0.245 207 I C 2.619 178.699 176.117 -0.062 0.000 1.100 207 I CA 1.217 62.467 61.300 -0.084 0.000 1.374 207 I CB -0.546 37.404 38.000 -0.083 0.000 1.057 207 I HN 0.337 nan 8.210 nan 0.000 0.413 208 H N 0.094 119.160 119.070 -0.008 0.000 2.422 208 H HA -0.228 4.328 4.556 0.000 0.000 0.298 208 H C 1.678 176.951 175.328 -0.091 0.000 1.098 208 H CA 1.818 57.896 56.048 0.050 0.000 1.315 208 H CB 0.156 29.958 29.762 0.067 0.000 1.382 208 H HN 0.438 nan 8.280 nan 0.000 0.523 209 H N -1.186 117.840 119.070 -0.072 0.000 2.622 209 H HA 0.091 4.647 4.556 0.000 0.000 0.269 209 H C 2.007 177.276 175.328 -0.097 0.000 0.977 209 H CA 0.556 56.520 56.048 -0.138 0.000 1.179 209 H CB 0.696 30.380 29.762 -0.131 0.000 1.458 209 H HN 0.472 nan 8.280 nan 0.000 0.531 210 E N -0.084 120.100 120.200 -0.026 0.000 2.175 210 E HA 0.094 4.445 4.350 0.000 0.000 0.195 210 E C 1.971 178.491 176.600 -0.133 0.000 0.934 210 E CA 0.655 57.015 56.400 -0.067 0.000 0.870 210 E CB 0.205 29.860 29.700 -0.076 0.000 0.838 210 E HN 0.327 nan 8.360 nan 0.000 0.474 211 A N 0.202 122.857 122.820 -0.275 0.000 1.878 211 A HA 0.062 4.383 4.320 0.000 0.000 0.213 211 A C 1.460 178.838 177.584 -0.343 0.000 1.192 211 A CA 0.652 52.425 52.037 -0.440 0.000 0.619 211 A CB -0.394 18.108 19.000 -0.829 0.000 0.837 211 A HN 0.331 nan 8.150 nan 0.000 0.446 212 F N -0.803 119.153 119.950 0.010 0.000 2.678 212 F HA 0.200 4.727 4.527 0.000 0.000 0.305 212 F C 0.672 176.437 175.800 -0.057 0.000 1.090 212 F CA 0.050 58.055 58.000 0.009 0.000 1.272 212 F CB -0.250 38.788 39.000 0.064 0.000 1.060 212 F HN 0.259 nan 8.300 nan 0.000 0.576 213 N N 0.425 119.134 118.700 0.014 0.000 2.678 213 N HA -0.248 4.492 4.740 0.000 0.000 0.250 213 N C 1.059 176.482 175.510 -0.146 0.000 1.136 213 N CA 0.462 53.489 53.050 -0.039 0.000 0.757 213 N CB -1.227 37.266 38.487 0.011 0.000 1.135 213 N HN 0.607 nan 8.380 nan 0.000 0.565 214 G N -1.767 106.794 108.800 -0.398 0.000 2.205 214 G HA2 -0.189 3.771 3.960 0.000 0.000 0.180 214 G HA3 -0.189 3.771 3.960 0.000 0.000 0.180 214 G C -0.328 174.407 174.900 -0.275 0.000 1.004 214 G CA 0.036 44.729 45.100 -0.679 0.000 0.670 214 G HN 0.364 nan 8.290 nan 0.000 0.496 215 D N 0.501 120.875 120.400 -0.044 0.000 2.398 215 D HA 0.417 5.057 4.640 0.000 0.000 0.247 215 D C 0.927 177.293 176.300 0.111 0.000 1.227 215 D CA -0.052 53.968 54.000 0.035 0.000 0.980 215 D CB 0.318 41.124 40.800 0.010 0.000 1.106 215 D HN 0.206 nan 8.370 nan 0.000 0.493 216 Q N 0.279 120.080 119.800 0.002 0.000 2.283 216 Q HA 0.178 4.519 4.340 0.000 0.000 0.301 216 Q C -0.382 175.542 176.000 -0.128 0.000 1.063 216 Q CA 0.744 56.521 55.803 -0.043 0.000 0.952 216 Q CB 0.321 29.015 28.738 -0.074 0.000 1.166 216 Q HN 0.331 nan 8.270 nan 0.000 0.381 217 I N 3.553 124.028 120.570 -0.159 0.000 2.466 217 I HA 0.384 4.554 4.170 0.000 0.000 0.289 217 I C -1.829 174.174 176.117 -0.190 0.000 1.026 217 I CA -1.203 59.949 61.300 -0.247 0.000 1.078 217 I CB 1.024 38.768 38.000 -0.426 0.000 1.249 217 I HN 0.470 nan 8.210 nan 0.000 0.429 218 L N 8.870 129.984 121.223 -0.182 0.000 2.313 218 L HA 0.590 4.930 4.340 0.000 0.000 0.283 218 L C -1.012 175.798 176.870 -0.100 0.000 1.013 218 L CA -0.319 54.431 54.840 -0.149 0.000 0.816 218 L CB 1.560 43.494 42.059 -0.208 0.000 1.236 218 L HN 0.596 nan 8.230 nan 0.000 0.419 219 I N 5.282 125.825 120.570 -0.045 0.000 2.382 219 I HA 0.420 4.590 4.170 0.000 0.000 0.285 219 I C -1.462 174.701 176.117 0.077 0.000 1.007 219 I CA -0.594 60.724 61.300 0.030 0.000 1.142 219 I CB 0.981 39.021 38.000 0.067 0.000 1.289 219 I HN 0.485 nan 8.210 nan 0.000 0.453 220 L N 7.421 128.671 121.223 0.045 0.000 2.357 220 L HA 0.781 5.121 4.340 0.000 0.000 0.273 220 L C 0.058 176.907 176.870 -0.034 0.000 1.080 220 L CA -0.030 54.837 54.840 0.045 0.000 0.803 220 L CB 1.638 43.730 42.059 0.055 0.000 1.174 220 L HN 0.705 nan 8.230 nan 0.000 0.443 221 A N 1.390 124.113 122.820 -0.162 0.000 2.386 221 A HA 0.832 5.152 4.320 0.000 0.000 0.311 221 A C -0.506 176.991 177.584 -0.145 0.000 1.068 221 A CA -0.379 51.488 52.037 -0.284 0.000 0.743 221 A CB 1.811 20.267 19.000 -0.907 0.000 1.258 221 A HN 0.588 nan 8.150 nan 0.000 0.429 222 T N -0.202 114.337 114.554 -0.025 0.000 2.778 222 T HA 0.818 5.168 4.350 0.000 0.000 0.293 222 T C 0.121 174.875 174.700 0.089 0.000 1.144 222 T CA 0.979 63.093 62.100 0.023 0.000 1.010 222 T CB 1.309 70.197 68.868 0.034 0.000 1.325 222 T HN 2.755 nan 8.240 nan 0.000 0.515 223 G N -0.103 108.730 108.800 0.055 0.000 2.549 223 G HA2 0.178 4.138 3.960 0.000 0.000 0.404 223 G HA3 0.178 4.138 3.960 0.000 0.000 0.404 223 G C 0.737 175.624 174.900 -0.021 0.000 1.292 223 G CA 0.123 45.252 45.100 0.049 0.000 0.935 223 G HN 1.352 nan 8.290 nan 0.000 0.512 224 G N -1.189 107.544 108.800 -0.111 0.000 2.426 224 G HA2 0.282 4.242 3.960 0.000 0.000 0.214 224 G HA3 0.282 4.242 3.960 0.000 0.000 0.214 224 G C 1.334 176.036 174.900 -0.331 0.000 1.156 224 G CA 1.293 46.208 45.100 -0.309 0.000 0.802 224 G HN 0.546 nan 8.290 nan 0.000 0.534 225 F N 1.218 121.204 119.950 0.060 0.000 2.732 225 F HA 0.396 4.923 4.527 0.000 0.000 0.303 225 F C 2.482 178.158 175.800 -0.207 0.000 1.110 225 F CA 0.003 58.013 58.000 0.016 0.000 1.355 225 F CB 0.493 39.587 39.000 0.157 0.000 1.081 225 F HN 0.195 nan 8.300 nan 0.000 0.565 226 A N -0.458 122.292 122.820 -0.116 0.000 1.969 226 A HA -0.125 4.195 4.320 0.000 0.000 0.218 226 A C 2.327 179.881 177.584 -0.050 0.000 1.169 226 A CA 1.746 53.581 52.037 -0.337 0.000 0.635 226 A CB -0.675 18.231 19.000 -0.156 0.000 0.810 226 A HN 0.266 nan 8.150 nan 0.000 0.445 227 S N -0.178 115.526 115.700 0.006 0.000 2.423 227 S HA -0.006 4.465 4.470 0.000 0.000 0.231 227 S C 1.532 176.137 174.600 0.008 0.000 1.014 227 S CA 0.861 59.092 58.200 0.051 0.000 0.965 227 S CB -0.364 62.844 63.200 0.013 0.000 0.785 227 S HN 0.528 nan 8.310 nan 0.000 0.495 228 L N -0.181 121.002 121.223 -0.067 0.000 2.549 228 L HA 0.025 4.365 4.340 0.000 0.000 0.229 228 L C 0.494 177.071 176.870 -0.488 0.000 1.158 228 L CA 0.898 55.585 54.840 -0.256 0.000 0.842 228 L CB -0.222 41.639 42.059 -0.330 0.000 0.952 228 L HN 0.292 nan 8.230 nan 0.000 0.452 229 F N -2.660 117.293 119.950 0.005 0.000 2.775 229 F HA 0.137 4.664 4.527 0.000 0.000 0.313 229 F C 1.335 177.102 175.800 -0.055 0.000 1.121 229 F CA -0.416 57.587 58.000 0.006 0.000 1.206 229 F CB 0.086 39.067 39.000 -0.031 0.000 1.052 229 F HN -0.135 nan 8.300 nan 0.000 0.524 230 D N 1.126 121.577 120.400 0.085 0.000 2.371 230 D HA -0.077 4.563 4.640 0.000 0.000 0.221 230 D C 2.072 178.301 176.300 -0.118 0.000 0.986 230 D CA 0.905 54.873 54.000 -0.053 0.000 0.899 230 D CB 0.382 41.227 40.800 0.076 0.000 0.902 230 D HN 0.179 nan 8.370 nan 0.000 0.530 231 K N -0.610 119.757 120.400 -0.054 0.000 2.391 231 K HA 0.083 4.403 4.320 0.000 0.000 0.197 231 K C 1.130 177.723 176.600 -0.012 0.000 1.087 231 K CA 0.187 56.455 56.287 -0.033 0.000 1.012 231 K CB 0.002 32.496 32.500 -0.010 0.000 0.925 231 K HN 0.025 nan 8.250 nan 0.000 0.547 232 Q N 1.107 120.916 119.800 0.016 0.000 2.403 232 Q HA 0.117 4.457 4.340 0.000 0.000 0.203 232 Q C 0.136 176.144 176.000 0.014 0.000 0.932 232 Q CA 0.688 56.532 55.803 0.069 0.000 0.945 232 Q CB 0.322 29.170 28.738 0.182 0.000 1.045 232 Q HN 0.603 nan 8.270 nan 0.000 0.511 233 G N 2.063 110.818 108.800 -0.075 0.000 2.314 233 G HA2 -0.259 3.701 3.960 0.000 0.000 0.292 233 G HA3 -0.259 3.701 3.960 0.000 0.000 0.292 233 G C 0.318 175.172 174.900 -0.077 0.000 1.059 233 G CA 0.449 45.491 45.100 -0.097 0.000 0.982 233 G HN 0.372 nan 8.290 nan 0.000 0.505 234 L N -0.694 120.450 121.223 -0.131 0.000 2.286 234 L HA 0.455 4.795 4.340 0.000 0.000 0.203 234 L C 1.216 178.135 176.870 0.082 0.000 1.068 234 L CA 1.331 56.177 54.840 0.010 0.000 0.811 234 L CB -0.071 42.055 42.059 0.112 0.000 0.989 234 L HN 0.606 nan 8.230 nan 0.000 0.467 235 Y N -4.091 116.241 120.300 0.053 0.000 2.662 235 Y HA 0.521 5.071 4.550 0.000 0.000 0.335 235 Y C 0.528 176.406 175.900 -0.037 0.000 1.066 235 Y CA -1.167 56.950 58.100 0.027 0.000 1.116 235 Y CB 0.205 38.709 38.460 0.073 0.000 1.308 235 Y HN -0.183 nan 8.280 nan 0.000 0.502 236 D N -1.233 119.239 120.400 0.121 0.000 2.338 236 D HA 0.015 4.655 4.640 0.000 0.000 0.224 236 D C -0.223 175.913 176.300 -0.273 0.000 0.967 236 D CA 1.080 54.987 54.000 -0.154 0.000 0.896 236 D CB 0.277 40.939 40.800 -0.229 0.000 1.028 236 D HN 0.528 nan 8.370 nan 0.000 0.493 237 H N 0.127 119.308 119.070 0.185 0.000 2.600 237 H HA 0.386 4.942 4.556 0.000 0.000 0.357 237 H C -0.676 174.773 175.328 0.201 0.000 1.106 237 H CA -0.500 55.655 56.048 0.178 0.000 1.193 237 H CB 2.698 32.505 29.762 0.075 0.000 1.594 237 H HN -0.051 nan 8.280 nan 0.000 0.526 238 L N 3.786 125.195 121.223 0.311 0.000 2.276 238 L HA 0.302 4.643 4.340 0.000 0.000 0.286 238 L C -0.814 176.144 176.870 0.146 0.000 1.024 238 L CA -0.861 54.063 54.840 0.140 0.000 0.826 238 L CB 0.687 42.875 42.059 0.215 0.000 1.211 238 L HN 0.329 nan 8.230 nan 0.000 0.422 239 V N 6.913 126.888 119.914 0.103 0.000 2.266 239 V HA 0.240 4.360 4.120 0.000 0.000 0.271 239 V C -1.674 174.466 176.094 0.076 0.000 1.032 239 V CA -1.064 61.303 62.300 0.112 0.000 0.806 239 V CB 0.981 32.886 31.823 0.137 0.000 1.052 239 V HN 0.671 nan 8.190 nan 0.000 0.449 240 P HA -0.097 nan 4.420 nan 0.000 0.218 240 P C 0.568 177.916 177.300 0.080 0.000 1.148 240 P CA 1.304 64.434 63.100 0.051 0.000 0.822 240 P CB 0.255 31.978 31.700 0.038 0.000 0.784 241 D N -1.578 118.879 120.400 0.094 0.000 2.670 241 D HA 0.095 4.735 4.640 0.000 0.000 0.255 241 D C 1.278 177.653 176.300 0.126 0.000 1.286 241 D CA -0.282 53.791 54.000 0.123 0.000 0.830 241 D CB 0.162 41.010 40.800 0.079 0.000 1.065 241 D HN 0.005 nan 8.370 nan 0.000 0.486 242 L N 0.572 121.861 121.223 0.111 0.000 2.127 242 L HA -0.126 4.214 4.340 0.000 0.000 0.211 242 L C 2.062 178.986 176.870 0.090 0.000 1.089 242 L CA 1.451 56.351 54.840 0.099 0.000 0.757 242 L CB -0.346 41.767 42.059 0.090 0.000 0.899 242 L HN -0.010 nan 8.230 nan 0.000 0.434 243 V N -0.787 119.187 119.914 0.100 0.000 2.358 243 V HA -0.243 3.878 4.120 0.000 0.000 0.246 243 V C 2.335 178.466 176.094 0.062 0.000 1.047 243 V CA 1.968 64.317 62.300 0.081 0.000 1.035 243 V CB -0.102 31.783 31.823 0.102 0.000 0.658 243 V HN 0.484 nan 8.190 nan 0.000 0.452 244 L N -0.668 120.608 121.223 0.088 0.000 2.156 244 L HA -0.151 4.190 4.340 0.000 0.000 0.208 244 L C 2.598 179.542 176.870 0.124 0.000 1.095 244 L CA 1.315 56.232 54.840 0.128 0.000 0.770 244 L CB -0.647 41.506 42.059 0.156 0.000 0.914 244 L HN 0.349 nan 8.230 nan 0.000 0.439 245 Q N 0.230 120.118 119.800 0.147 0.000 2.061 245 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 245 Q C 2.360 178.268 176.000 -0.152 0.000 0.984 245 Q CA 1.700 57.489 55.803 -0.024 0.000 0.846 245 Q CB -0.460 28.310 28.738 0.052 0.000 0.902 245 Q HN 0.614 nan 8.270 nan 0.000 0.421 246 G N 0.524 109.284 108.800 -0.068 0.000 2.422 246 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 246 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 246 G C 1.385 176.237 174.900 -0.080 0.000 1.140 246 G CA 0.404 45.462 45.100 -0.071 0.000 0.775 246 G HN 0.211 nan 8.290 nan 0.000 0.545 247 I N 1.013 121.544 120.570 -0.065 0.000 2.226 247 I HA -0.182 3.988 4.170 0.000 0.000 0.245 247 I C 2.964 179.004 176.117 -0.127 0.000 1.100 247 I CA 1.638 62.921 61.300 -0.028 0.000 1.374 247 I CB -0.159 37.837 38.000 -0.007 0.000 1.057 247 I HN 0.247 nan 8.210 nan 0.000 0.413 248 R N 0.903 121.216 120.500 -0.311 0.000 2.073 248 R HA -0.127 4.213 4.340 0.000 0.000 0.229 248 R C 2.114 178.186 176.300 -0.381 0.000 1.120 248 R CA 1.170 57.004 56.100 -0.444 0.000 0.967 248 R CB -0.698 29.100 30.300 -0.838 0.000 0.862 248 R HN 0.108 nan 8.270 nan 0.000 0.436 249 L N 1.030 122.042 121.223 -0.352 0.000 2.191 249 L HA 0.012 4.352 4.340 0.000 0.000 0.212 249 L C 2.393 179.105 176.870 -0.263 0.000 1.103 249 L CA 1.830 56.473 54.840 -0.327 0.000 0.769 249 L CB -0.841 41.009 42.059 -0.348 0.000 0.908 249 L HN 0.513 nan 8.230 nan 0.000 0.438 250 A N -1.595 121.089 122.820 -0.226 0.000 2.030 250 A HA 0.201 4.521 4.320 0.000 0.000 0.215 250 A C 2.403 179.617 177.584 -0.617 0.000 1.164 250 A CA 0.937 52.852 52.037 -0.204 0.000 0.697 250 A CB -0.396 18.634 19.000 0.050 0.000 0.827 250 A HN 0.315 nan 8.150 nan 0.000 0.457 251 A N -0.525 121.827 122.820 -0.780 0.000 1.929 251 A HA -0.007 4.313 4.320 0.000 0.000 0.216 251 A C 2.177 179.399 177.584 -0.602 0.000 1.176 251 A CA 1.529 52.908 52.037 -1.098 0.000 0.628 251 A CB -0.478 18.137 19.000 -0.641 0.000 0.816 251 A HN 0.532 nan 8.150 nan 0.000 0.444 252 M N -1.093 118.261 119.600 -0.411 0.000 2.132 252 M HA -0.087 4.393 4.480 0.000 0.000 0.263 252 M C 2.087 178.245 176.300 -0.237 0.000 1.065 252 M CA 1.680 56.810 55.300 -0.283 0.000 1.122 252 M CB -0.193 32.256 32.600 -0.253 0.000 1.365 252 M HN 0.426 nan 8.290 nan 0.000 0.411 253 M N -0.201 119.254 119.600 -0.242 0.000 2.358 253 M HA -0.179 4.301 4.480 0.000 0.000 0.264 253 M C 0.739 176.940 176.300 -0.164 0.000 1.064 253 M CA 1.160 56.360 55.300 -0.168 0.000 1.093 253 M CB -0.270 32.249 32.600 -0.134 0.000 1.401 253 M HN 0.375 nan 8.290 nan 0.000 0.440 254 N N -0.929 117.617 118.700 -0.257 0.000 2.171 254 N HA 0.104 4.844 4.740 0.000 0.000 0.212 254 N C -0.444 174.964 175.510 -0.169 0.000 1.184 254 N CA 0.220 53.149 53.050 -0.202 0.000 0.888 254 N CB 1.088 39.429 38.487 -0.243 0.000 1.038 254 N HN 0.152 nan 8.380 nan 0.000 0.517 255 T N 0.478 114.919 114.554 -0.188 0.000 2.885 255 T HA 0.605 4.955 4.350 0.000 0.000 0.285 255 T C 0.276 174.919 174.700 -0.095 0.000 1.019 255 T CA -0.622 61.400 62.100 -0.131 0.000 1.010 255 T CB 2.566 71.343 68.868 -0.151 0.000 1.022 255 T HN 0.070 nan 8.240 nan 0.000 0.466 256 A N 0.000 122.781 122.820 -0.066 0.000 2.254 256 A HA 0.000 4.320 4.320 0.000 0.000 0.244 256 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 256 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486