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 1pvy_1_B DATA FIRST_RESID 3 DATA SEQUENCE NVEKAIEALK KGEIILVYDS DEREGETDMV VASQFITPEH IRIMRKDAGG DATA SEQUENCE LICTALHPDI CNKLGIPFMV DILEFASQKF KVLRELYPND IPYDEKSSFS DATA SEQUENCE ITINHRKTFT GITDNDRAFT IKKLAELVKE GRFNDFGKEF RSPGSVTLLR DATA SEQUENCE AAEGLVKNRQ GHTEMTVALA ELANLVPITT ICEMMGDDGN AMSKNETKRY DATA SEQUENCE AEKHNLIYLS GEEIINYYL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.473 175.510 -0.061 0.000 1.280 3 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 3 N CB 0.000 38.501 38.487 0.023 0.000 1.341 4 V N 2.874 122.710 119.914 -0.131 0.000 2.261 4 V HA -0.218 3.901 4.120 -0.003 0.000 0.246 4 V C 1.973 177.908 176.094 -0.265 0.000 1.047 4 V CA 2.008 64.150 62.300 -0.264 0.000 1.015 4 V CB -0.516 30.965 31.823 -0.570 0.000 0.642 4 V HN 0.305 nan 8.190 nan 0.000 0.446 5 E N 0.181 120.227 120.200 -0.256 0.000 2.118 5 E HA -0.274 4.075 4.350 -0.003 0.000 0.195 5 E C 2.218 178.777 176.600 -0.068 0.000 0.992 5 E CA 1.271 57.584 56.400 -0.144 0.000 0.804 5 E CB -0.244 29.418 29.700 -0.062 0.000 0.741 5 E HN 0.595 nan 8.360 nan 0.000 0.458 6 K N 0.748 121.118 120.400 -0.049 0.000 2.097 6 K HA -0.067 4.251 4.320 -0.003 0.000 0.205 6 K C 2.195 178.784 176.600 -0.020 0.000 1.050 6 K CA 1.082 57.357 56.287 -0.020 0.000 0.938 6 K CB -0.099 32.398 32.500 -0.005 0.000 0.718 6 K HN 0.058 nan 8.250 nan 0.000 0.442 7 A N 1.183 123.982 122.820 -0.035 0.000 1.930 7 A HA -0.106 4.212 4.320 -0.003 0.000 0.217 7 A C 2.077 179.648 177.584 -0.022 0.000 1.175 7 A CA 1.108 53.129 52.037 -0.026 0.000 0.627 7 A CB -0.513 18.462 19.000 -0.042 0.000 0.815 7 A HN 0.163 nan 8.150 nan 0.000 0.443 8 I N -0.284 120.262 120.570 -0.040 0.000 2.226 8 I HA -0.226 3.943 4.170 -0.003 0.000 0.245 8 I C 2.439 178.562 176.117 0.010 0.000 1.100 8 I CA 1.219 62.510 61.300 -0.014 0.000 1.374 8 I CB -0.317 37.663 38.000 -0.032 0.000 1.057 8 I HN 0.285 nan 8.210 nan 0.000 0.413 9 E N 0.962 121.162 120.200 0.000 0.000 2.085 9 E HA -0.226 4.122 4.350 -0.003 0.000 0.194 9 E C 2.320 178.922 176.600 0.002 0.000 0.994 9 E CA 1.571 57.974 56.400 0.005 0.000 0.801 9 E CB -0.405 29.295 29.700 0.000 0.000 0.743 9 E HN 0.515 nan 8.360 nan 0.000 0.453 10 A N 1.220 124.042 122.820 0.003 0.000 1.877 10 A HA -0.137 4.182 4.320 -0.003 0.000 0.216 10 A C 2.432 180.023 177.584 0.011 0.000 1.186 10 A CA 1.139 53.178 52.037 0.004 0.000 0.620 10 A CB -0.770 18.238 19.000 0.013 0.000 0.822 10 A HN 0.192 nan 8.150 nan 0.000 0.443 11 L N -0.788 120.455 121.223 0.033 0.000 2.079 11 L HA -0.215 4.123 4.340 -0.003 0.000 0.210 11 L C 2.465 179.419 176.870 0.140 0.000 1.081 11 L CA 1.763 56.652 54.840 0.081 0.000 0.752 11 L CB -0.385 41.722 42.059 0.080 0.000 0.896 11 L HN 0.381 nan 8.230 nan 0.000 0.433 12 K N 0.018 120.477 120.400 0.099 0.000 2.360 12 K HA -0.146 4.173 4.320 -0.003 0.000 0.201 12 K C 1.579 178.070 176.600 -0.182 0.000 1.046 12 K CA 0.938 57.289 56.287 0.106 0.000 0.945 12 K CB 0.023 32.569 32.500 0.077 0.000 0.750 12 K HN 0.279 nan 8.250 nan 0.000 0.464 13 K N -0.353 119.936 120.400 -0.185 0.000 2.404 13 K HA 0.083 4.401 4.320 -0.003 0.000 0.194 13 K C 0.557 176.949 176.600 -0.347 0.000 1.023 13 K CA 0.406 56.533 56.287 -0.267 0.000 1.094 13 K CB 0.829 33.257 32.500 -0.119 0.000 0.841 13 K HN 0.266 nan 8.250 nan 0.000 0.523 14 G N 2.128 110.709 108.800 -0.366 0.000 2.160 14 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.244 14 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.244 14 G C -0.384 174.570 174.900 0.090 0.000 1.022 14 G CA 0.045 45.071 45.100 -0.123 0.000 0.741 14 G HN 0.383 nan 8.290 nan 0.000 0.508 15 E N -0.969 119.250 120.200 0.033 0.000 2.280 15 E HA 0.639 4.987 4.350 -0.003 0.000 0.264 15 E C 0.518 177.106 176.600 -0.020 0.000 1.064 15 E CA -0.902 55.529 56.400 0.052 0.000 0.900 15 E CB 1.319 31.040 29.700 0.034 0.000 1.123 15 E HN 0.311 nan 8.360 nan 0.000 0.418 16 I N 2.560 123.117 120.570 -0.020 0.000 2.396 16 I HA 0.276 4.444 4.170 -0.003 0.000 0.292 16 I C 0.181 176.303 176.117 0.008 0.000 0.999 16 I CA -0.261 61.003 61.300 -0.060 0.000 1.310 16 I CB 0.551 38.539 38.000 -0.020 0.000 1.404 16 I HN 0.377 nan 8.210 nan 0.000 0.496 17 I N 4.019 124.587 120.570 -0.002 0.000 3.108 17 I HA 0.594 4.762 4.170 -0.003 0.000 0.312 17 I C -1.416 174.706 176.117 0.009 0.000 1.095 17 I CA -1.012 60.299 61.300 0.020 0.000 1.000 17 I CB 2.140 40.141 38.000 0.002 0.000 1.229 17 I HN 0.333 nan 8.210 nan 0.000 0.454 18 L N 3.668 124.898 121.223 0.012 0.000 2.322 18 L HA 0.678 5.016 4.340 -0.003 0.000 0.281 18 L C -0.894 175.881 176.870 -0.159 0.000 1.014 18 L CA -1.023 53.803 54.840 -0.024 0.000 0.815 18 L CB 1.924 44.041 42.059 0.097 0.000 1.247 18 L HN 0.403 nan 8.230 nan 0.000 0.421 19 V N 2.867 122.715 119.914 -0.109 0.000 2.531 19 V HA 0.317 4.435 4.120 -0.003 0.000 0.301 19 V C -1.068 175.058 176.094 0.053 0.000 1.034 19 V CA -0.683 61.559 62.300 -0.097 0.000 0.865 19 V CB 2.077 33.910 31.823 0.018 0.000 0.995 19 V HN 0.509 nan 8.190 nan 0.000 0.424 20 Y N 4.404 124.590 120.300 -0.191 0.000 2.342 20 Y HA 0.381 4.929 4.550 -0.003 0.000 0.334 20 Y C 1.196 177.068 175.900 -0.047 0.000 1.067 20 Y CA -0.579 57.518 58.100 -0.004 0.000 1.128 20 Y CB 1.487 39.948 38.460 0.003 0.000 1.200 20 Y HN 0.850 nan 8.280 nan 0.000 0.464 21 D N 2.093 122.092 120.400 -0.668 0.000 2.092 21 D HA 0.018 4.656 4.640 -0.003 0.000 0.203 21 D C -0.296 175.719 176.300 -0.475 0.000 0.978 21 D CA 1.358 54.957 54.000 -0.668 0.000 0.861 21 D CB -0.395 39.957 40.800 -0.746 0.000 1.005 21 D HN 0.439 nan 8.370 nan 0.000 0.450 22 S N -2.055 113.256 115.700 -0.647 0.000 2.622 22 S HA 0.156 4.624 4.470 -0.003 0.000 0.275 22 S C -0.467 174.103 174.600 -0.050 0.000 1.112 22 S CA -0.610 57.503 58.200 -0.145 0.000 0.837 22 S CB 1.039 64.195 63.200 -0.074 0.000 1.082 22 S HN 0.024 nan 8.310 nan 0.000 0.456 23 D N 1.015 121.547 120.400 0.221 0.000 2.264 23 D HA -0.030 4.609 4.640 -0.003 0.000 0.208 23 D C 1.105 177.450 176.300 0.076 0.000 0.966 23 D CA 1.297 55.418 54.000 0.202 0.000 0.864 23 D CB 0.026 40.933 40.800 0.179 0.000 0.933 23 D HN 0.668 nan 8.370 nan 0.000 0.499 24 E N 0.100 120.320 120.200 0.034 0.000 2.299 24 E HA 0.038 4.386 4.350 -0.003 0.000 0.193 24 E C 1.693 178.278 176.600 -0.024 0.000 0.998 24 E CA 0.274 56.678 56.400 0.007 0.000 0.851 24 E CB 0.403 30.105 29.700 0.005 0.000 0.795 24 E HN 0.155 nan 8.360 nan 0.000 0.492 25 R N 0.279 120.742 120.500 -0.063 0.000 1.752 25 R HA 0.179 4.517 4.340 -0.003 0.000 0.123 25 R C 1.291 177.539 176.300 -0.087 0.000 1.996 25 R CA 0.152 56.198 56.100 -0.090 0.000 1.800 25 R CB 0.077 30.294 30.300 -0.138 0.000 1.356 25 R HN -0.073 nan 8.270 nan 0.000 0.507 26 E N -0.350 119.776 120.200 -0.124 0.000 2.299 26 E HA 0.090 4.439 4.350 -0.003 0.000 0.193 26 E C 0.543 177.100 176.600 -0.071 0.000 0.998 26 E CA 0.563 56.915 56.400 -0.081 0.000 0.851 26 E CB 0.287 29.953 29.700 -0.056 0.000 0.795 26 E HN 0.843 nan 8.360 nan 0.000 0.492 27 G N 2.038 110.741 108.800 -0.162 0.000 2.203 27 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.263 27 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.263 27 G C -0.139 174.787 174.900 0.044 0.000 1.012 27 G CA 0.694 45.761 45.100 -0.054 0.000 0.749 27 G HN 0.289 nan 8.290 nan 0.000 0.512 28 E N -0.420 119.715 120.200 -0.108 0.000 2.222 28 E HA 0.612 4.960 4.350 -0.003 0.000 0.267 28 E C -0.324 176.334 176.600 0.097 0.000 0.963 28 E CA -0.518 55.910 56.400 0.046 0.000 0.837 28 E CB 1.317 31.018 29.700 0.002 0.000 1.183 28 E HN 0.112 nan 8.360 nan 0.000 0.403 29 T N 1.622 116.252 114.554 0.126 0.000 2.797 29 T HA 0.345 4.693 4.350 -0.003 0.000 0.279 29 T C -1.057 173.548 174.700 -0.159 0.000 0.991 29 T CA -0.818 61.347 62.100 0.108 0.000 0.979 29 T CB 0.977 69.972 68.868 0.212 0.000 0.943 29 T HN 0.257 nan 8.240 nan 0.000 0.444 30 D N 2.006 122.223 120.400 -0.305 0.000 2.248 30 D HA 0.422 5.060 4.640 -0.003 0.000 0.246 30 D C -0.043 176.157 176.300 -0.166 0.000 1.027 30 D CA -0.483 53.315 54.000 -0.338 0.000 0.853 30 D CB 1.226 41.705 40.800 -0.535 0.000 1.243 30 D HN 0.354 nan 8.370 nan 0.000 0.462 31 M N 1.193 120.708 119.600 -0.140 0.000 2.233 31 M HA 0.376 4.854 4.480 -0.003 0.000 0.350 31 M C -0.691 175.554 176.300 -0.091 0.000 1.176 31 M CA -0.312 54.931 55.300 -0.094 0.000 1.150 31 M CB 1.121 33.664 32.600 -0.095 0.000 1.530 31 M HN 0.014 nan 8.290 nan 0.000 0.459 32 V N 3.473 123.343 119.914 -0.073 0.000 2.760 32 V HA 0.685 4.803 4.120 -0.003 0.000 0.309 32 V C -0.695 175.347 176.094 -0.087 0.000 1.077 32 V CA -0.832 61.426 62.300 -0.070 0.000 0.910 32 V CB 2.195 33.991 31.823 -0.045 0.000 1.008 32 V HN 0.727 nan 8.190 nan 0.000 0.424 33 V N 1.011 120.868 119.914 -0.095 0.000 3.007 33 V HA 0.997 5.116 4.120 -0.003 0.000 0.311 33 V C 0.053 176.130 176.094 -0.028 0.000 1.120 33 V CA -1.006 61.228 62.300 -0.110 0.000 0.980 33 V CB 1.902 33.553 31.823 -0.288 0.000 1.033 33 V HN 1.271 nan 8.190 nan 0.000 0.429 34 A N 2.065 124.912 122.820 0.045 0.000 2.451 34 A HA 0.504 4.822 4.320 -0.003 0.000 0.266 34 A C 1.272 178.844 177.584 -0.019 0.000 1.119 34 A CA 0.405 52.456 52.037 0.022 0.000 0.786 34 A CB 0.195 19.249 19.000 0.091 0.000 1.061 34 A HN 1.227 nan 8.150 nan 0.000 0.503 35 S N 1.446 117.112 115.700 -0.057 0.000 2.419 35 S HA -0.233 4.235 4.470 -0.003 0.000 0.235 35 S C 2.034 176.587 174.600 -0.079 0.000 1.019 35 S CA 1.758 59.933 58.200 -0.041 0.000 0.982 35 S CB -0.255 62.920 63.200 -0.043 0.000 0.789 35 S HN 0.948 nan 8.310 nan 0.000 0.490 36 Q N -0.012 119.643 119.800 -0.242 0.000 2.437 36 Q HA 0.009 4.347 4.340 -0.003 0.000 0.210 36 Q C 0.777 176.600 176.000 -0.295 0.000 0.972 36 Q CA 1.100 56.692 55.803 -0.351 0.000 0.903 36 Q CB -0.412 27.982 28.738 -0.573 0.000 0.967 36 Q HN 0.638 nan 8.270 nan 0.000 0.486 37 F N -0.035 119.950 119.950 0.058 0.000 2.688 37 F HA 0.320 4.845 4.527 -0.003 0.000 0.310 37 F C 0.477 176.384 175.800 0.178 0.000 1.098 37 F CA -1.361 56.697 58.000 0.096 0.000 1.228 37 F CB 0.736 39.797 39.000 0.101 0.000 1.042 37 F HN 0.009 nan 8.300 nan 0.000 0.557 38 I N 1.994 122.743 120.570 0.297 0.000 2.815 38 I HA 0.003 4.171 4.170 -0.003 0.000 0.291 38 I C 0.695 176.974 176.117 0.270 0.000 1.209 38 I CA 0.599 62.123 61.300 0.374 0.000 1.431 38 I CB 0.511 38.632 38.000 0.200 0.000 1.351 38 I HN 0.181 nan 8.210 nan 0.000 0.585 39 T N 3.651 118.315 114.554 0.183 0.000 2.901 39 T HA 0.543 4.891 4.350 -0.003 0.000 0.293 39 T C -2.212 172.482 174.700 -0.009 0.000 1.084 39 T CA -1.602 60.467 62.100 -0.051 0.000 1.008 39 T CB 1.648 70.346 68.868 -0.284 0.000 1.170 39 T HN 0.313 nan 8.240 nan 0.000 0.509 40 P HA -0.027 nan 4.420 nan 0.000 0.219 40 P C 1.058 178.366 177.300 0.012 0.000 1.146 40 P CA 0.935 64.053 63.100 0.030 0.000 0.808 40 P CB 0.104 31.820 31.700 0.025 0.000 0.779 41 E N -1.899 118.270 120.200 -0.052 0.000 2.106 41 E HA -0.186 4.162 4.350 -0.003 0.000 0.192 41 E C 1.965 178.579 176.600 0.023 0.000 0.984 41 E CA 1.102 57.474 56.400 -0.046 0.000 0.806 41 E CB -0.839 28.796 29.700 -0.107 0.000 0.750 41 E HN 0.411 nan 8.360 nan 0.000 0.458 42 H N -0.070 119.024 119.070 0.041 0.000 2.321 42 H HA -0.062 4.492 4.556 -0.003 0.000 0.300 42 H C 1.988 177.334 175.328 0.031 0.000 1.087 42 H CA 1.062 57.133 56.048 0.038 0.000 1.319 42 H CB -0.265 29.527 29.762 0.049 0.000 1.379 42 H HN 0.127 nan 8.280 nan 0.000 0.501 43 I N 0.656 121.329 120.570 0.171 0.000 2.226 43 I HA -0.234 3.934 4.170 -0.003 0.000 0.245 43 I C 2.632 178.792 176.117 0.071 0.000 1.100 43 I CA 1.009 62.371 61.300 0.103 0.000 1.374 43 I CB -0.856 37.198 38.000 0.090 0.000 1.057 43 I HN 0.190 nan 8.210 nan 0.000 0.413 44 R N 1.075 121.613 120.500 0.063 0.000 2.081 44 R HA -0.126 4.212 4.340 -0.003 0.000 0.235 44 R C 2.369 178.696 176.300 0.044 0.000 1.131 44 R CA 1.309 57.436 56.100 0.046 0.000 0.960 44 R CB -0.117 30.206 30.300 0.037 0.000 0.856 44 R HN 0.269 nan 8.270 nan 0.000 0.436 45 I N 0.325 120.930 120.570 0.057 0.000 2.252 45 I HA -0.289 3.880 4.170 -0.003 0.000 0.245 45 I C 2.414 178.543 176.117 0.020 0.000 1.102 45 I CA 1.254 62.583 61.300 0.048 0.000 1.385 45 I CB -0.130 37.915 38.000 0.074 0.000 1.064 45 I HN 0.264 nan 8.210 nan 0.000 0.414 46 M N 0.412 120.028 119.600 0.025 0.000 2.086 46 M HA -0.199 4.279 4.480 -0.003 0.000 0.261 46 M C 2.499 178.790 176.300 -0.015 0.000 1.067 46 M CA 1.831 57.125 55.300 -0.010 0.000 1.116 46 M CB -0.479 32.122 32.600 0.002 0.000 1.348 46 M HN 0.236 nan 8.290 nan 0.000 0.407 47 R N 0.494 120.999 120.500 0.007 0.000 2.092 47 R HA -0.098 4.240 4.340 -0.003 0.000 0.231 47 R C 1.750 178.050 176.300 0.000 0.000 1.119 47 R CA 1.275 57.378 56.100 0.005 0.000 0.970 47 R CB -0.438 29.872 30.300 0.017 0.000 0.864 47 R HN 0.323 nan 8.270 nan 0.000 0.440 48 K N 0.318 120.722 120.400 0.006 0.000 2.044 48 K HA -0.028 4.290 4.320 -0.003 0.000 0.204 48 K C 1.163 177.762 176.600 -0.001 0.000 1.049 48 K CA 1.460 57.754 56.287 0.011 0.000 0.945 48 K CB 0.141 32.657 32.500 0.028 0.000 0.724 48 K HN 0.144 nan 8.250 nan 0.000 0.440 49 D N -0.508 119.877 120.400 -0.026 0.000 2.366 49 D HA 0.077 4.715 4.640 -0.003 0.000 0.205 49 D C 1.173 177.358 176.300 -0.192 0.000 1.022 49 D CA 0.425 54.373 54.000 -0.087 0.000 0.868 49 D CB 0.596 41.347 40.800 -0.081 0.000 0.953 49 D HN 0.167 nan 8.370 nan 0.000 0.514 50 A N -0.391 122.343 122.820 -0.144 0.000 2.050 50 A HA 0.529 4.848 4.320 -0.003 0.000 0.214 50 A C 1.866 179.398 177.584 -0.086 0.000 1.577 50 A CA 1.195 53.144 52.037 -0.147 0.000 0.752 50 A CB -0.257 18.662 19.000 -0.135 0.000 1.220 50 A HN 0.193 nan 8.150 nan 0.000 0.543 51 G N -1.839 106.927 108.800 -0.056 0.000 2.195 51 G HA2 -0.017 3.941 3.960 -0.003 0.000 0.246 51 G HA3 -0.017 3.941 3.960 -0.003 0.000 0.246 51 G C 0.962 175.848 174.900 -0.024 0.000 0.984 51 G CA 0.673 45.754 45.100 -0.032 0.000 0.633 51 G HN 1.421 nan 8.290 nan 0.000 0.525 52 G N -0.572 108.208 108.800 -0.034 0.000 2.489 52 G HA2 0.575 4.533 3.960 -0.003 0.000 0.271 52 G HA3 0.575 4.533 3.960 -0.003 0.000 0.271 52 G C 0.031 174.928 174.900 -0.004 0.000 1.427 52 G CA -0.496 44.591 45.100 -0.023 0.000 1.057 52 G HN 0.551 nan 8.290 nan 0.000 0.532 53 L N -0.177 121.054 121.223 0.015 0.000 2.397 53 L HA 0.331 4.669 4.340 -0.003 0.000 0.271 53 L C 0.471 177.356 176.870 0.025 0.000 1.148 53 L CA -0.085 54.780 54.840 0.042 0.000 0.825 53 L CB 1.194 43.316 42.059 0.105 0.000 1.117 53 L HN 0.231 nan 8.230 nan 0.000 0.456 54 I N 3.001 123.590 120.570 0.032 0.000 2.297 54 I HA 0.227 4.395 4.170 -0.003 0.000 0.291 54 I C -0.500 175.641 176.117 0.040 0.000 1.033 54 I CA -0.131 61.183 61.300 0.024 0.000 1.253 54 I CB 0.527 38.545 38.000 0.030 0.000 1.396 54 I HN 0.511 nan 8.210 nan 0.000 0.476 55 C N 3.776 123.091 119.300 0.025 0.000 2.562 55 C HA 0.634 5.092 4.460 -0.003 0.000 0.332 55 C C 0.381 175.379 174.990 0.013 0.000 1.201 55 C CA -0.445 58.595 59.018 0.037 0.000 1.803 55 C CB 1.964 29.725 27.740 0.035 0.000 2.328 55 C HN 0.634 nan 8.230 nan 0.000 0.500 56 T N 1.977 116.540 114.554 0.015 0.000 2.815 56 T HA 0.617 4.965 4.350 -0.003 0.000 0.289 56 T C -0.192 174.495 174.700 -0.023 0.000 1.000 56 T CA -0.003 62.094 62.100 -0.006 0.000 0.958 56 T CB 1.153 70.020 68.868 -0.001 0.000 0.944 56 T HN 0.908 nan 8.240 nan 0.000 0.442 57 A N 3.931 126.730 122.820 -0.035 0.000 2.309 57 A HA 0.796 5.115 4.320 -0.003 0.000 0.298 57 A C -0.708 176.845 177.584 -0.051 0.000 1.165 57 A CA -0.491 51.517 52.037 -0.048 0.000 0.821 57 A CB 0.156 19.126 19.000 -0.050 0.000 1.102 57 A HN 0.733 nan 8.150 nan 0.000 0.500 58 L N 2.606 123.789 121.223 -0.066 0.000 2.365 58 L HA 0.334 4.672 4.340 -0.003 0.000 0.273 58 L C 0.582 177.434 176.870 -0.030 0.000 1.000 58 L CA -0.538 54.271 54.840 -0.053 0.000 0.819 58 L CB 1.494 43.497 42.059 -0.094 0.000 1.284 58 L HN 0.827 nan 8.230 nan 0.000 0.418 59 H N 5.246 124.264 119.070 -0.087 0.000 2.948 59 H HA 0.023 4.577 4.556 -0.003 0.000 0.351 59 H C -1.701 173.571 175.328 -0.094 0.000 1.079 59 H CA -0.784 55.219 56.048 -0.076 0.000 1.407 59 H CB 1.480 31.212 29.762 -0.049 0.000 1.373 59 H HN 0.424 nan 8.280 nan 0.000 0.605 60 P HA -0.183 nan 4.420 nan 0.000 0.216 60 P C 0.806 178.139 177.300 0.054 0.000 1.150 60 P CA 1.330 64.391 63.100 -0.064 0.000 0.843 60 P CB 0.409 32.031 31.700 -0.129 0.000 0.787 61 D N 0.016 120.595 120.400 0.300 0.000 2.123 61 D HA -0.120 4.518 4.640 -0.003 0.000 0.196 61 D C 2.150 178.407 176.300 -0.072 0.000 0.992 61 D CA 0.951 54.998 54.000 0.079 0.000 0.833 61 D CB -0.809 39.999 40.800 0.014 0.000 0.954 61 D HN 0.275 nan 8.370 nan 0.000 0.455 62 I N 0.364 120.914 120.570 -0.035 0.000 2.202 62 I HA -0.261 3.908 4.170 -0.003 0.000 0.242 62 I C 2.378 178.385 176.117 -0.184 0.000 1.091 62 I CA 0.647 61.884 61.300 -0.104 0.000 1.368 62 I CB -0.272 37.713 38.000 -0.025 0.000 1.058 62 I HN 0.058 nan 8.210 nan 0.000 0.410 63 C N 0.793 119.998 119.300 -0.159 0.000 2.413 63 C HA -0.155 4.303 4.460 -0.003 0.000 0.277 63 C C 2.500 177.366 174.990 -0.207 0.000 1.265 63 C CA 1.234 60.127 59.018 -0.208 0.000 1.752 63 C CB -1.785 25.822 27.740 -0.221 0.000 1.998 63 C HN 0.548 nan 8.230 nan 0.000 0.489 64 N N 0.308 118.899 118.700 -0.182 0.000 2.244 64 N HA -0.097 4.642 4.740 -0.003 0.000 0.183 64 N C 1.794 177.166 175.510 -0.230 0.000 1.016 64 N CA 0.716 53.664 53.050 -0.169 0.000 0.866 64 N CB -0.004 38.407 38.487 -0.128 0.000 0.980 64 N HN 0.514 nan 8.380 nan 0.000 0.430 65 K N 0.638 120.825 120.400 -0.356 0.000 2.228 65 K HA 0.055 4.373 4.320 -0.003 0.000 0.202 65 K C 1.597 177.949 176.600 -0.413 0.000 1.051 65 K CA 0.555 56.502 56.287 -0.566 0.000 0.960 65 K CB 0.140 31.886 32.500 -1.256 0.000 0.743 65 K HN 0.286 nan 8.250 nan 0.000 0.458 66 L N -0.570 120.467 121.223 -0.310 0.000 2.477 66 L HA 0.118 4.456 4.340 -0.003 0.000 0.220 66 L C 1.122 177.907 176.870 -0.142 0.000 1.106 66 L CA 0.507 55.202 54.840 -0.241 0.000 0.851 66 L CB -0.055 41.704 42.059 -0.500 0.000 0.994 66 L HN 0.325 nan 8.230 nan 0.000 0.462 67 G N 1.059 109.772 108.800 -0.146 0.000 2.136 67 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.242 67 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.242 67 G C -0.054 174.801 174.900 -0.075 0.000 0.989 67 G CA -0.352 44.697 45.100 -0.086 0.000 0.682 67 G HN 0.136 nan 8.290 nan 0.000 0.522 68 I N 3.125 123.621 120.570 -0.123 0.000 2.452 68 I HA 0.389 4.557 4.170 -0.003 0.000 0.287 68 I C -0.863 175.161 176.117 -0.155 0.000 1.079 68 I CA -2.364 58.869 61.300 -0.112 0.000 1.387 68 I CB 0.927 38.832 38.000 -0.158 0.000 1.404 68 I HN 0.076 nan 8.210 nan 0.000 0.522 69 P HA 0.357 nan 4.420 nan 0.000 0.288 69 P C -0.781 176.445 177.300 -0.123 0.000 1.297 69 P CA -0.693 62.340 63.100 -0.113 0.000 0.864 69 P CB 0.902 32.597 31.700 -0.008 0.000 1.237 70 F N 0.364 120.327 119.950 0.022 0.000 2.471 70 F HA 0.088 4.613 4.527 -0.004 0.000 0.353 70 F C 2.321 178.155 175.800 0.056 0.000 1.113 70 F CA -0.382 57.642 58.000 0.038 0.000 1.262 70 F CB 0.508 39.528 39.000 0.034 0.000 1.146 70 F HN 0.223 nan 8.300 nan 0.000 0.578 71 M N 3.653 123.409 119.600 0.259 0.000 2.149 71 M HA -0.140 4.338 4.480 -0.003 0.000 0.261 71 M C 1.949 178.352 176.300 0.172 0.000 1.064 71 M CA 1.901 57.301 55.300 0.166 0.000 1.102 71 M CB -0.685 31.990 32.600 0.126 0.000 1.369 71 M HN 0.507 nan 8.290 nan 0.000 0.408 72 V N -2.196 117.841 119.914 0.204 0.000 2.392 72 V HA -0.223 3.896 4.120 -0.003 0.000 0.249 72 V C 1.752 177.965 176.094 0.199 0.000 1.059 72 V CA 2.323 64.720 62.300 0.162 0.000 1.051 72 V CB -1.427 30.450 31.823 0.090 0.000 0.658 72 V HN 0.348 nan 8.190 nan 0.000 0.455 73 D N 0.413 120.943 120.400 0.217 0.000 2.183 73 D HA 0.026 4.664 4.640 -0.003 0.000 0.203 73 D C 2.146 178.565 176.300 0.198 0.000 0.969 73 D CA 1.576 55.700 54.000 0.205 0.000 0.842 73 D CB -0.102 40.822 40.800 0.208 0.000 0.957 73 D HN 0.522 nan 8.370 nan 0.000 0.484 74 I N 0.599 121.271 120.570 0.171 0.000 2.252 74 I HA -0.217 3.951 4.170 -0.003 0.000 0.245 74 I C 2.310 178.552 176.117 0.208 0.000 1.102 74 I CA 0.727 62.124 61.300 0.161 0.000 1.385 74 I CB -0.044 38.021 38.000 0.108 0.000 1.064 74 I HN -0.038 nan 8.210 nan 0.000 0.414 75 L N 0.068 121.396 121.223 0.175 0.000 2.093 75 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 75 L C 2.548 179.532 176.870 0.190 0.000 1.085 75 L CA 1.275 56.215 54.840 0.166 0.000 0.755 75 L CB -0.650 41.487 42.059 0.130 0.000 0.904 75 L HN 0.294 nan 8.230 nan 0.000 0.435 76 E N 0.397 120.720 120.200 0.206 0.000 2.077 76 E HA -0.280 4.069 4.350 -0.003 0.000 0.193 76 E C 2.157 178.848 176.600 0.151 0.000 0.989 76 E CA 1.419 57.919 56.400 0.166 0.000 0.800 76 E CB -0.111 29.692 29.700 0.172 0.000 0.746 76 E HN 0.373 nan 8.360 nan 0.000 0.452 77 F N 0.799 120.795 119.950 0.078 0.000 2.146 77 F HA -0.040 4.485 4.527 -0.004 0.000 0.298 77 F C 1.983 177.831 175.800 0.079 0.000 1.096 77 F CA 1.491 59.530 58.000 0.065 0.000 1.275 77 F CB -0.247 38.793 39.000 0.066 0.000 1.008 77 F HN 0.070 nan 8.300 nan 0.000 0.480 78 A N -0.564 122.402 122.820 0.243 0.000 2.167 78 A HA -0.053 4.265 4.320 -0.003 0.000 0.214 78 A C 2.157 179.839 177.584 0.164 0.000 1.151 78 A CA 1.088 53.265 52.037 0.233 0.000 0.735 78 A CB -1.230 17.988 19.000 0.365 0.000 0.802 78 A HN 0.468 nan 8.150 nan 0.000 0.467 79 S N -0.535 115.216 115.700 0.085 0.000 2.547 79 S HA -0.172 4.296 4.470 -0.003 0.000 0.235 79 S C 1.634 176.209 174.600 -0.041 0.000 0.980 79 S CA 1.108 59.344 58.200 0.060 0.000 0.941 79 S CB -0.399 62.826 63.200 0.041 0.000 0.763 79 S HN 0.694 nan 8.310 nan 0.000 0.532 80 Q N 0.828 120.542 119.800 -0.142 0.000 2.083 80 Q HA 0.004 4.342 4.340 -0.003 0.000 0.198 80 Q C 2.256 178.127 176.000 -0.215 0.000 0.969 80 Q CA 1.361 57.041 55.803 -0.206 0.000 0.838 80 Q CB -0.125 28.412 28.738 -0.334 0.000 0.900 80 Q HN 0.660 nan 8.270 nan 0.000 0.436 81 K N -0.132 120.094 120.400 -0.289 0.000 2.168 81 K HA 0.028 4.346 4.320 -0.003 0.000 0.201 81 K C -0.271 175.982 176.600 -0.579 0.000 1.049 81 K CA 0.318 56.296 56.287 -0.516 0.000 0.974 81 K CB 0.427 32.446 32.500 -0.802 0.000 0.792 81 K HN -0.018 nan 8.250 nan 0.000 0.463 82 F N 1.947 121.880 119.950 -0.028 0.000 2.300 82 F HA 0.334 4.860 4.527 -0.002 0.000 0.364 82 F C 0.626 176.419 175.800 -0.012 0.000 1.090 82 F CA -0.731 57.262 58.000 -0.012 0.000 1.200 82 F CB 1.269 40.270 39.000 0.002 0.000 1.493 82 F HN -0.184 nan 8.300 nan 0.000 0.518 83 K N 0.442 120.891 120.400 0.083 0.000 2.360 83 K HA -0.120 4.198 4.320 -0.003 0.000 0.201 83 K C 2.064 178.707 176.600 0.071 0.000 1.046 83 K CA 0.714 57.031 56.287 0.049 0.000 0.940 83 K CB 0.020 32.525 32.500 0.009 0.000 0.748 83 K HN 0.524 nan 8.250 nan 0.000 0.465 84 V N 1.683 121.656 119.914 0.098 0.000 2.490 84 V HA -0.190 3.928 4.120 -0.003 0.000 0.250 84 V C 1.758 177.900 176.094 0.080 0.000 1.061 84 V CA 1.416 63.762 62.300 0.077 0.000 1.064 84 V CB -0.231 31.634 31.823 0.070 0.000 0.670 84 V HN 0.298 nan 8.190 nan 0.000 0.461 85 L N -0.248 121.037 121.223 0.104 0.000 2.349 85 L HA -0.165 4.174 4.340 -0.003 0.000 0.220 85 L C 2.586 179.527 176.870 0.118 0.000 1.130 85 L CA 1.768 56.671 54.840 0.105 0.000 0.791 85 L CB -0.579 41.556 42.059 0.127 0.000 0.918 85 L HN 0.315 nan 8.230 nan 0.000 0.444 86 R N 0.293 120.848 120.500 0.091 0.000 2.112 86 R HA -0.064 4.275 4.340 -0.003 0.000 0.216 86 R C 2.000 178.356 176.300 0.094 0.000 1.080 86 R CA 0.617 56.761 56.100 0.074 0.000 0.996 86 R CB 0.170 30.481 30.300 0.018 0.000 0.902 86 R HN 0.312 nan 8.270 nan 0.000 0.449 87 E N 0.190 120.436 120.200 0.076 0.000 2.268 87 E HA -0.108 4.240 4.350 -0.003 0.000 0.195 87 E C 0.970 177.621 176.600 0.085 0.000 0.995 87 E CA 0.751 57.192 56.400 0.069 0.000 0.836 87 E CB 0.186 29.915 29.700 0.049 0.000 0.763 87 E HN 0.331 nan 8.360 nan 0.000 0.491 88 L N 0.687 121.967 121.223 0.095 0.000 2.685 88 L HA 0.119 4.457 4.340 -0.003 0.000 0.233 88 L C 0.192 177.126 176.870 0.107 0.000 1.173 88 L CA -0.576 54.311 54.840 0.079 0.000 0.961 88 L CB -0.142 41.948 42.059 0.053 0.000 1.217 88 L HN 0.113 nan 8.230 nan 0.000 0.478 89 Y N 2.998 123.310 120.300 0.020 0.000 2.712 89 Y HA 0.034 4.582 4.550 -0.004 0.000 0.333 89 Y C -1.712 174.199 175.900 0.018 0.000 1.225 89 Y CA -2.060 56.053 58.100 0.021 0.000 1.499 89 Y CB 0.542 39.015 38.460 0.021 0.000 1.288 89 Y HN -0.021 nan 8.280 nan 0.000 0.575 90 P HA 0.080 nan 4.420 nan 0.000 0.226 90 P C -0.462 176.544 177.300 -0.490 0.000 1.758 90 P CA 0.175 63.004 63.100 -0.451 0.000 0.896 90 P CB -0.555 30.916 31.700 -0.383 0.000 1.784 91 N N -0.562 117.950 118.700 -0.313 0.000 2.571 91 N HA -0.123 4.615 4.740 -0.003 0.000 0.189 91 N C 0.464 175.974 175.510 -0.001 0.000 1.154 91 N CA 0.543 53.581 53.050 -0.021 0.000 0.907 91 N CB -0.589 38.074 38.487 0.292 0.000 0.977 91 N HN 0.131 nan 8.380 nan 0.000 0.449 92 D N -0.515 119.861 120.400 -0.040 0.000 2.462 92 D HA 0.098 4.736 4.640 -0.003 0.000 0.221 92 D C -0.246 176.036 176.300 -0.030 0.000 1.173 92 D CA -0.396 53.594 54.000 -0.016 0.000 0.831 92 D CB 0.116 40.912 40.800 -0.006 0.000 1.001 92 D HN 0.150 nan 8.370 nan 0.000 0.499 93 I N 1.636 122.173 120.570 -0.055 0.000 2.359 93 I HA 0.314 4.482 4.170 -0.003 0.000 0.294 93 I C -2.108 173.988 176.117 -0.036 0.000 0.987 93 I CA -2.208 59.057 61.300 -0.059 0.000 1.225 93 I CB 1.165 39.106 38.000 -0.099 0.000 1.366 93 I HN -0.286 nan 8.210 nan 0.000 0.466 94 P HA 0.001 nan 4.420 nan 0.000 0.265 94 P C 0.717 178.024 177.300 0.011 0.000 1.193 94 P CA 0.120 63.225 63.100 0.010 0.000 0.765 94 P CB 0.534 32.233 31.700 -0.002 0.000 0.823 95 Y N 2.520 122.786 120.300 -0.055 0.000 2.102 95 Y HA -0.358 4.190 4.550 -0.003 0.000 0.280 95 Y C 1.726 177.580 175.900 -0.077 0.000 1.178 95 Y CA 1.952 60.012 58.100 -0.066 0.000 1.146 95 Y CB -0.212 38.217 38.460 -0.052 0.000 0.968 95 Y HN 0.361 nan 8.280 nan 0.000 0.504 96 D N -0.103 120.281 120.400 -0.028 0.000 2.309 96 D HA -0.135 4.503 4.640 -0.003 0.000 0.212 96 D C 1.240 177.438 176.300 -0.170 0.000 0.968 96 D CA 1.467 55.408 54.000 -0.098 0.000 0.882 96 D CB -0.115 40.671 40.800 -0.023 0.000 0.918 96 D HN 0.610 nan 8.370 nan 0.000 0.503 97 E N -0.067 120.034 120.200 -0.165 0.000 2.538 97 E HA 0.025 4.373 4.350 -0.003 0.000 0.207 97 E C 0.050 176.531 176.600 -0.198 0.000 1.002 97 E CA -0.263 56.042 56.400 -0.159 0.000 0.952 97 E CB 0.408 30.045 29.700 -0.106 0.000 1.031 97 E HN 0.292 nan 8.360 nan 0.000 0.476 98 K N 1.406 121.639 120.400 -0.279 0.000 2.524 98 K HA 0.067 4.386 4.320 -0.003 0.000 0.279 98 K C 0.229 176.670 176.600 -0.264 0.000 0.993 98 K CA -0.012 56.096 56.287 -0.300 0.000 1.030 98 K CB 0.880 33.109 32.500 -0.452 0.000 0.891 98 K HN -0.196 nan 8.250 nan 0.000 0.488 99 S N 1.487 117.069 115.700 -0.197 0.000 2.558 99 S HA -0.038 4.430 4.470 -0.003 0.000 0.288 99 S C 0.860 175.399 174.600 -0.102 0.000 1.318 99 S CA -0.108 58.002 58.200 -0.150 0.000 1.056 99 S CB 0.292 63.499 63.200 0.012 0.000 0.853 99 S HN 0.751 nan 8.310 nan 0.000 0.505 100 S N 3.975 119.613 115.700 -0.104 0.000 2.557 100 S HA 0.285 4.754 4.470 -0.003 0.000 0.223 100 S C 0.129 174.833 174.600 0.172 0.000 0.969 100 S CA -0.517 57.754 58.200 0.119 0.000 0.927 100 S CB -0.332 62.864 63.200 -0.006 0.000 0.806 100 S HN 0.537 nan 8.310 nan 0.000 0.489 101 F N 2.966 122.991 119.950 0.125 0.000 2.623 101 F HA 0.385 4.913 4.527 0.001 0.000 0.383 101 F C 1.248 177.108 175.800 0.100 0.000 1.077 101 F CA -0.099 57.950 58.000 0.081 0.000 1.268 101 F CB 0.474 39.503 39.000 0.050 0.000 1.053 101 F HN 0.224 nan 8.300 nan 0.000 0.571 102 S N 3.547 119.404 115.700 0.261 0.000 3.206 102 S HA 0.709 5.177 4.470 -0.003 0.000 0.261 102 S C -0.070 174.582 174.600 0.087 0.000 1.020 102 S CA -0.766 57.495 58.200 0.101 0.000 1.078 102 S CB 0.242 63.427 63.200 -0.026 0.000 1.301 102 S HN 0.440 nan 8.310 nan 0.000 0.677 103 I N 1.060 121.658 120.570 0.047 0.000 3.021 103 I HA 0.568 4.736 4.170 -0.003 0.000 0.303 103 I C 0.101 176.240 176.117 0.036 0.000 1.044 103 I CA -0.588 60.734 61.300 0.036 0.000 1.266 103 I CB 0.920 38.948 38.000 0.046 0.000 1.447 103 I HN 0.621 nan 8.210 nan 0.000 0.593 104 T N 2.142 116.706 114.554 0.017 0.000 2.888 104 T HA 0.777 5.125 4.350 -0.003 0.000 0.284 104 T C -0.353 174.368 174.700 0.034 0.000 1.017 104 T CA -0.712 61.401 62.100 0.022 0.000 1.022 104 T CB 1.765 70.630 68.868 -0.006 0.000 1.013 104 T HN 0.785 nan 8.240 nan 0.000 0.465 105 I N -1.007 119.598 120.570 0.059 0.000 3.102 105 I HA 0.731 4.899 4.170 -0.003 0.000 0.310 105 I C -1.621 174.586 176.117 0.150 0.000 1.246 105 I CA -1.260 60.092 61.300 0.087 0.000 0.979 105 I CB 2.598 40.648 38.000 0.084 0.000 1.267 105 I HN 0.464 nan 8.210 nan 0.000 0.451 106 N N 0.784 119.601 118.700 0.194 0.000 2.242 106 N HA 0.363 5.101 4.740 -0.003 0.000 0.292 106 N C -1.572 174.114 175.510 0.293 0.000 1.125 106 N CA -0.624 52.562 53.050 0.226 0.000 0.783 106 N CB 1.919 40.479 38.487 0.122 0.000 1.558 106 N HN 0.801 nan 8.380 nan 0.000 0.472 107 H N 0.523 119.703 119.070 0.184 0.000 2.732 107 H HA 0.183 4.737 4.556 -0.004 0.000 0.351 107 H C 1.164 176.450 175.328 -0.070 0.000 1.090 107 H CA 0.259 56.190 56.048 -0.195 0.000 1.431 107 H CB 0.976 30.643 29.762 -0.157 0.000 1.447 107 H HN 0.410 nan 8.280 nan 0.000 0.582 108 R N 2.204 122.531 120.500 -0.289 0.000 2.193 108 R HA -0.091 4.247 4.340 -0.003 0.000 0.229 108 R C 1.244 177.620 176.300 0.127 0.000 1.110 108 R CA 0.909 56.971 56.100 -0.064 0.000 0.988 108 R CB 0.142 30.342 30.300 -0.168 0.000 0.871 108 R HN 0.541 nan 8.270 nan 0.000 0.458 109 K N 0.481 121.113 120.400 0.387 0.000 2.486 109 K HA -0.004 4.314 4.320 -0.003 0.000 0.194 109 K C 0.938 177.578 176.600 0.067 0.000 1.033 109 K CA 0.579 56.991 56.287 0.208 0.000 1.004 109 K CB -0.009 32.600 32.500 0.180 0.000 0.798 109 K HN 0.287 nan 8.250 nan 0.000 0.495 110 T N -2.205 112.437 114.554 0.147 0.000 2.874 110 T HA 0.258 4.607 4.350 -0.003 0.000 0.281 110 T C 0.848 175.645 174.700 0.162 0.000 0.994 110 T CA -0.773 61.389 62.100 0.104 0.000 1.015 110 T CB 0.894 69.858 68.868 0.159 0.000 1.028 110 T HN -0.034 nan 8.240 nan 0.000 0.523 111 F N 1.200 121.141 119.950 -0.015 0.000 2.324 111 F HA 0.142 4.669 4.527 -0.000 0.000 0.260 111 F C 2.676 178.479 175.800 0.004 0.000 1.073 111 F CA 1.553 59.547 58.000 -0.011 0.000 1.073 111 F CB -0.796 38.189 39.000 -0.025 0.000 1.114 111 F HN 0.746 nan 8.300 nan 0.000 0.588 112 T N -2.129 112.259 114.554 -0.277 0.000 3.043 112 T HA 0.279 4.627 4.350 -0.003 0.000 0.263 112 T C 1.750 176.380 174.700 -0.116 0.000 1.094 112 T CA 0.867 62.763 62.100 -0.340 0.000 1.127 112 T CB -0.365 68.348 68.868 -0.259 0.000 0.905 112 T HN 0.943 nan 8.240 nan 0.000 0.490 113 G N 0.976 109.771 108.800 -0.010 0.000 2.225 113 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.254 113 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.254 113 G C 0.614 175.546 174.900 0.053 0.000 0.988 113 G CA 0.334 45.462 45.100 0.046 0.000 0.625 113 G HN 0.584 nan 8.290 nan 0.000 0.527 114 I N 2.493 123.079 120.570 0.027 0.000 3.427 114 I HA 0.259 4.427 4.170 -0.003 0.000 0.288 114 I C 1.919 178.063 176.117 0.045 0.000 1.249 114 I CA 1.508 62.828 61.300 0.032 0.000 1.421 114 I CB -0.238 37.768 38.000 0.010 0.000 1.086 114 I HN 0.442 nan 8.210 nan 0.000 0.448 115 T N -1.722 112.864 114.554 0.053 0.000 2.795 115 T HA -0.010 4.338 4.350 -0.003 0.000 0.314 115 T C 1.042 175.779 174.700 0.061 0.000 1.069 115 T CA -0.117 62.015 62.100 0.053 0.000 1.071 115 T CB 0.443 69.344 68.868 0.055 0.000 0.988 115 T HN 0.165 nan 8.240 nan 0.000 0.543 116 D N 1.065 121.497 120.400 0.054 0.000 2.117 116 D HA -0.115 4.523 4.640 -0.003 0.000 0.197 116 D C 1.971 178.315 176.300 0.073 0.000 0.987 116 D CA 1.098 55.135 54.000 0.061 0.000 0.829 116 D CB -0.318 40.511 40.800 0.048 0.000 0.961 116 D HN 0.515 nan 8.370 nan 0.000 0.460 117 N N 1.126 119.862 118.700 0.060 0.000 2.084 117 N HA -0.127 4.611 4.740 -0.003 0.000 0.190 117 N C 1.328 176.900 175.510 0.104 0.000 1.030 117 N CA 0.964 54.052 53.050 0.064 0.000 0.849 117 N CB -0.374 38.125 38.487 0.021 0.000 1.012 117 N HN 0.185 nan 8.380 nan 0.000 0.423 118 D N 0.604 121.060 120.400 0.093 0.000 2.117 118 D HA -0.077 4.561 4.640 -0.003 0.000 0.197 118 D C 2.047 178.463 176.300 0.193 0.000 0.987 118 D CA 0.848 54.930 54.000 0.137 0.000 0.829 118 D CB -0.104 40.761 40.800 0.109 0.000 0.961 118 D HN 0.279 nan 8.370 nan 0.000 0.460 119 R N 0.394 120.982 120.500 0.147 0.000 2.090 119 R HA 0.084 4.422 4.340 -0.003 0.000 0.228 119 R C 2.219 178.615 176.300 0.159 0.000 1.110 119 R CA 0.982 57.169 56.100 0.146 0.000 0.973 119 R CB -0.174 30.190 30.300 0.106 0.000 0.869 119 R HN 0.084 nan 8.270 nan 0.000 0.440 120 A N 0.656 123.569 122.820 0.156 0.000 1.969 120 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 120 A C 1.876 179.565 177.584 0.174 0.000 1.169 120 A CA 0.921 53.049 52.037 0.152 0.000 0.635 120 A CB -0.481 18.598 19.000 0.133 0.000 0.810 120 A HN 0.326 nan 8.150 nan 0.000 0.445 121 F N 1.039 121.019 119.950 0.049 0.000 2.113 121 F HA -0.100 4.424 4.527 -0.004 0.000 0.297 121 F C 2.507 178.345 175.800 0.065 0.000 1.103 121 F CA 2.195 60.203 58.000 0.013 0.000 1.248 121 F CB -0.669 38.308 39.000 -0.040 0.000 0.999 121 F HN 0.185 nan 8.300 nan 0.000 0.475 122 T N 1.485 116.183 114.554 0.239 0.000 2.684 122 T HA -0.219 4.129 4.350 -0.003 0.000 0.267 122 T C 2.113 176.971 174.700 0.264 0.000 1.036 122 T CA 2.203 64.491 62.100 0.313 0.000 1.148 122 T CB -0.496 68.588 68.868 0.359 0.000 0.863 122 T HN 0.253 nan 8.240 nan 0.000 0.436 123 I N 0.405 121.066 120.570 0.153 0.000 2.202 123 I HA -0.129 4.039 4.170 -0.003 0.000 0.242 123 I C 2.614 178.759 176.117 0.046 0.000 1.091 123 I CA 1.237 62.594 61.300 0.094 0.000 1.368 123 I CB -0.279 37.768 38.000 0.080 0.000 1.058 123 I HN 0.156 nan 8.210 nan 0.000 0.410 124 K N 1.000 121.405 120.400 0.009 0.000 2.057 124 K HA -0.190 4.128 4.320 -0.003 0.000 0.207 124 K C 2.155 178.704 176.600 -0.086 0.000 1.049 124 K CA 1.261 57.524 56.287 -0.040 0.000 0.931 124 K CB 0.132 32.610 32.500 -0.037 0.000 0.714 124 K HN 0.033 nan 8.250 nan 0.000 0.440 125 K N 0.730 121.024 120.400 -0.176 0.000 2.147 125 K HA -0.145 4.173 4.320 -0.003 0.000 0.205 125 K C 2.060 178.785 176.600 0.207 0.000 1.049 125 K CA 0.746 56.962 56.287 -0.118 0.000 0.936 125 K CB -0.345 31.942 32.500 -0.355 0.000 0.722 125 K HN 0.176 nan 8.250 nan 0.000 0.446 126 L N 0.969 122.363 121.223 0.286 0.000 2.027 126 L HA -0.026 4.312 4.340 -0.003 0.000 0.206 126 L C 2.145 179.019 176.870 0.006 0.000 1.074 126 L CA 1.820 56.739 54.840 0.131 0.000 0.745 126 L CB -0.757 41.249 42.059 -0.089 0.000 0.898 126 L HN 0.112 nan 8.230 nan 0.000 0.433 127 A N -0.952 121.854 122.820 -0.023 0.000 1.969 127 A HA -0.228 4.091 4.320 -0.003 0.000 0.218 127 A C 2.296 179.834 177.584 -0.077 0.000 1.169 127 A CA 1.602 53.597 52.037 -0.069 0.000 0.635 127 A CB -0.664 18.279 19.000 -0.095 0.000 0.810 127 A HN 0.631 nan 8.150 nan 0.000 0.445 128 E N -0.089 120.078 120.200 -0.054 0.000 2.031 128 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 128 E C 2.011 178.569 176.600 -0.071 0.000 0.994 128 E CA 1.333 57.697 56.400 -0.061 0.000 0.800 128 E CB -0.273 29.396 29.700 -0.051 0.000 0.752 128 E HN 0.577 nan 8.360 nan 0.000 0.447 129 L N 0.656 121.862 121.223 -0.029 0.000 2.043 129 L HA -0.205 4.133 4.340 -0.003 0.000 0.212 129 L C 2.387 179.114 176.870 -0.238 0.000 1.075 129 L CA 1.333 56.135 54.840 -0.064 0.000 0.752 129 L CB -0.167 41.946 42.059 0.089 0.000 0.891 129 L HN 0.088 nan 8.230 nan 0.000 0.432 130 V N -0.096 119.697 119.914 -0.203 0.000 2.358 130 V HA -0.287 3.832 4.120 -0.003 0.000 0.246 130 V C 2.555 178.498 176.094 -0.251 0.000 1.047 130 V CA 2.128 64.270 62.300 -0.264 0.000 1.035 130 V CB -0.595 31.184 31.823 -0.073 0.000 0.658 130 V HN 0.476 nan 8.190 nan 0.000 0.452 131 K N 0.138 120.441 120.400 -0.161 0.000 2.097 131 K HA -0.204 4.114 4.320 -0.003 0.000 0.206 131 K C 1.957 178.471 176.600 -0.144 0.000 1.049 131 K CA 1.739 57.950 56.287 -0.127 0.000 0.933 131 K CB -0.061 32.376 32.500 -0.105 0.000 0.717 131 K HN 0.564 nan 8.250 nan 0.000 0.442 132 E N -1.093 119.000 120.200 -0.177 0.000 2.435 132 E HA 0.008 4.356 4.350 -0.003 0.000 0.195 132 E C 0.706 177.160 176.600 -0.242 0.000 1.029 132 E CA 0.434 56.737 56.400 -0.162 0.000 0.865 132 E CB 0.285 29.911 29.700 -0.124 0.000 0.833 132 E HN 0.576 nan 8.360 nan 0.000 0.510 133 G N 2.212 110.730 108.800 -0.471 0.000 2.147 133 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.244 133 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.244 133 G C 0.264 174.758 174.900 -0.676 0.000 1.005 133 G CA -0.009 44.645 45.100 -0.743 0.000 0.713 133 G HN 0.200 nan 8.290 nan 0.000 0.515 134 R N -0.093 120.090 120.500 -0.529 0.000 4.518 134 R HA 0.402 4.741 4.340 -0.003 0.000 0.243 134 R C 1.298 177.481 176.300 -0.195 0.000 1.720 134 R CA -0.501 55.454 56.100 -0.241 0.000 1.526 134 R CB -0.462 29.770 30.300 -0.112 0.000 1.425 134 R HN 0.413 nan 8.270 nan 0.000 0.787 135 F N 0.655 120.615 119.950 0.017 0.000 2.126 135 F HA -0.297 4.228 4.527 -0.004 0.000 0.299 135 F C 2.371 178.213 175.800 0.070 0.000 1.096 135 F CA 1.244 59.248 58.000 0.007 0.000 1.255 135 F CB -0.273 38.706 39.000 -0.035 0.000 0.997 135 F HN 0.400 nan 8.300 nan 0.000 0.479 136 N N 0.301 119.135 118.700 0.225 0.000 2.364 136 N HA -0.185 4.554 4.740 -0.003 0.000 0.183 136 N C 0.822 176.426 175.510 0.158 0.000 1.022 136 N CA 1.041 54.191 53.050 0.168 0.000 0.883 136 N CB -0.166 38.390 38.487 0.114 0.000 0.965 136 N HN 0.207 nan 8.380 nan 0.000 0.438 137 D N -0.237 120.253 120.400 0.151 0.000 2.349 137 D HA -0.054 4.584 4.640 -0.003 0.000 0.224 137 D C 1.215 177.659 176.300 0.240 0.000 1.029 137 D CA -0.061 54.023 54.000 0.141 0.000 0.879 137 D CB -0.224 40.636 40.800 0.100 0.000 0.906 137 D HN 0.267 nan 8.370 nan 0.000 0.528 138 F N 1.737 121.762 119.950 0.126 0.000 2.069 138 F HA -0.114 4.411 4.527 -0.002 0.000 0.298 138 F C 2.284 178.201 175.800 0.196 0.000 1.113 138 F CA 1.904 60.013 58.000 0.181 0.000 1.214 138 F CB -0.638 38.414 39.000 0.087 0.000 0.978 138 F HN 0.016 nan 8.300 nan 0.000 0.474 139 G N -0.464 108.358 108.800 0.038 0.000 2.443 139 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.219 139 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.219 139 G C 1.707 176.556 174.900 -0.085 0.000 1.131 139 G CA 0.803 45.837 45.100 -0.109 0.000 0.775 139 G HN 0.446 nan 8.290 nan 0.000 0.547 140 K N 0.381 120.764 120.400 -0.028 0.000 2.155 140 K HA 0.033 4.351 4.320 -0.003 0.000 0.203 140 K C 2.042 178.555 176.600 -0.144 0.000 1.052 140 K CA 1.170 57.425 56.287 -0.054 0.000 0.948 140 K CB -0.057 32.437 32.500 -0.010 0.000 0.728 140 K HN 0.336 nan 8.250 nan 0.000 0.448 141 E N -1.012 119.066 120.200 -0.203 0.000 2.415 141 E HA 0.088 4.436 4.350 -0.003 0.000 0.197 141 E C -0.455 175.507 176.600 -1.065 0.000 1.007 141 E CA 0.018 56.049 56.400 -0.616 0.000 0.890 141 E CB 0.400 29.748 29.700 -0.588 0.000 0.891 141 E HN 0.081 nan 8.360 nan 0.000 0.496 142 F N 0.557 120.235 119.950 -0.452 0.000 2.611 142 F HA 0.440 4.964 4.527 -0.004 0.000 0.324 142 F C 0.164 175.761 175.800 -0.338 0.000 1.061 142 F CA -1.146 56.605 58.000 -0.415 0.000 0.954 142 F CB 1.417 40.117 39.000 -0.500 0.000 1.301 142 F HN -0.265 nan 8.300 nan 0.000 0.482 143 R N -0.019 120.464 120.500 -0.029 0.000 2.837 143 R HA 0.866 5.204 4.340 -0.003 0.000 0.271 143 R C -1.531 174.752 176.300 -0.028 0.000 0.993 143 R CA -0.926 55.139 56.100 -0.058 0.000 0.931 143 R CB 2.046 32.319 30.300 -0.047 0.000 1.206 143 R HN 0.576 nan 8.270 nan 0.000 0.474 144 S N 1.215 116.891 115.700 -0.039 0.000 2.541 144 S HA 0.556 5.024 4.470 -0.003 0.000 0.280 144 S C -2.299 172.287 174.600 -0.023 0.000 1.112 144 S CA -1.152 57.035 58.200 -0.022 0.000 0.925 144 S CB 1.428 64.614 63.200 -0.023 0.000 1.067 144 S HN 0.710 nan 8.310 nan 0.000 0.479 145 P HA 0.708 nan 4.420 nan 0.000 0.275 145 P C 0.052 177.345 177.300 -0.010 0.000 1.266 145 P CA -0.272 62.815 63.100 -0.021 0.000 0.793 145 P CB 0.641 32.319 31.700 -0.036 0.000 1.074 146 G N -1.440 107.359 108.800 -0.002 0.000 2.561 146 G HA2 0.311 4.269 3.960 -0.003 0.000 0.310 146 G HA3 0.311 4.269 3.960 -0.003 0.000 0.310 146 G C 0.121 175.030 174.900 0.015 0.000 1.292 146 G CA -0.200 44.908 45.100 0.014 0.000 0.811 146 G HN 0.332 nan 8.290 nan 0.000 0.482 147 S N -1.255 114.465 115.700 0.033 0.000 2.501 147 S HA 0.168 4.636 4.470 -0.003 0.000 0.220 147 S C 0.741 175.370 174.600 0.049 0.000 0.997 147 S CA 0.171 58.391 58.200 0.032 0.000 0.919 147 S CB 0.287 63.507 63.200 0.033 0.000 0.778 147 S HN 0.388 nan 8.310 nan 0.000 0.523 148 V N 3.307 123.263 119.914 0.070 0.000 2.348 148 V HA 0.244 4.362 4.120 -0.003 0.000 0.270 148 V C 0.110 176.244 176.094 0.066 0.000 1.037 148 V CA -0.284 62.062 62.300 0.076 0.000 0.872 148 V CB 0.959 32.843 31.823 0.101 0.000 1.002 148 V HN 0.161 nan 8.190 nan 0.000 0.464 149 T N 7.500 122.098 114.554 0.072 0.000 2.794 149 T HA 0.469 4.817 4.350 -0.003 0.000 0.296 149 T C 0.003 174.761 174.700 0.097 0.000 0.949 149 T CA -0.066 62.091 62.100 0.095 0.000 1.101 149 T CB 0.266 69.231 68.868 0.161 0.000 0.905 149 T HN 0.328 nan 8.240 nan 0.000 0.516 150 L N 4.146 125.420 121.223 0.084 0.000 2.343 150 L HA 0.603 4.941 4.340 -0.003 0.000 0.275 150 L C -0.267 176.645 176.870 0.069 0.000 1.056 150 L CA -0.902 53.964 54.840 0.044 0.000 0.804 150 L CB 0.888 42.950 42.059 0.004 0.000 1.203 150 L HN 0.369 nan 8.230 nan 0.000 0.440 151 L N 2.605 123.834 121.223 0.010 0.000 2.365 151 L HA 0.567 4.905 4.340 -0.003 0.000 0.273 151 L C -0.316 176.504 176.870 -0.082 0.000 1.000 151 L CA -0.611 54.224 54.840 -0.009 0.000 0.819 151 L CB 2.232 44.266 42.059 -0.042 0.000 1.284 151 L HN 0.559 nan 8.230 nan 0.000 0.418 152 R N 2.354 122.771 120.500 -0.138 0.000 2.229 152 R HA 0.692 5.030 4.340 -0.003 0.000 0.332 152 R C -0.459 175.754 176.300 -0.145 0.000 0.989 152 R CA -0.357 55.575 56.100 -0.280 0.000 0.842 152 R CB 1.448 31.308 30.300 -0.733 0.000 1.119 152 R HN 0.769 nan 8.270 nan 0.000 0.456 153 A N 3.513 126.255 122.820 -0.130 0.000 2.388 153 A HA 0.520 4.838 4.320 -0.003 0.000 0.257 153 A C 0.063 177.606 177.584 -0.069 0.000 1.095 153 A CA -0.189 51.788 52.037 -0.100 0.000 0.791 153 A CB 0.653 19.557 19.000 -0.161 0.000 1.029 153 A HN 0.935 nan 8.150 nan 0.000 0.489 154 A N 1.539 124.347 122.820 -0.021 0.000 2.445 154 A HA 0.437 4.755 4.320 -0.003 0.000 0.242 154 A C 0.446 177.998 177.584 -0.053 0.000 1.075 154 A CA -0.135 51.916 52.037 0.023 0.000 0.777 154 A CB -0.119 18.881 19.000 0.001 0.000 1.013 154 A HN 0.882 nan 8.150 nan 0.000 0.493 155 E N 0.566 120.764 120.200 -0.004 0.000 2.465 155 E HA 0.367 4.715 4.350 -0.003 0.000 0.260 155 E C 1.273 177.861 176.600 -0.021 0.000 0.980 155 E CA 1.659 58.045 56.400 -0.022 0.000 0.927 155 E CB 0.029 29.743 29.700 0.023 0.000 0.934 155 E HN 1.532 nan 8.360 nan 0.000 0.459 156 G N 3.693 112.476 108.800 -0.029 0.000 2.159 156 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.256 156 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.256 156 G C 0.694 175.588 174.900 -0.011 0.000 0.977 156 G CA 0.026 45.138 45.100 0.020 0.000 0.652 156 G HN 0.646 nan 8.290 nan 0.000 0.531 157 L N -2.451 118.700 121.223 -0.120 0.000 6.136 157 L HA -0.408 3.930 4.340 -0.003 0.000 0.053 157 L C 2.664 179.444 176.870 -0.150 0.000 2.071 157 L CA 2.600 57.318 54.840 -0.204 0.000 1.739 157 L CB -1.723 40.113 42.059 -0.372 0.000 2.668 157 L HN 1.027 nan 8.230 nan 0.000 0.983 158 V N -2.481 117.304 119.914 -0.216 0.000 3.244 158 V HA -0.196 3.923 4.120 -0.003 0.000 0.273 158 V C 2.103 178.179 176.094 -0.029 0.000 1.180 158 V CA 2.199 64.422 62.300 -0.129 0.000 1.182 158 V CB -0.900 30.831 31.823 -0.153 0.000 0.796 158 V HN 0.587 nan 8.190 nan 0.000 0.543 159 K N 0.919 121.326 120.400 0.011 0.000 2.116 159 K HA -0.009 4.309 4.320 -0.003 0.000 0.203 159 K C 1.745 178.361 176.600 0.025 0.000 1.052 159 K CA 1.789 58.101 56.287 0.042 0.000 0.952 159 K CB -0.135 32.406 32.500 0.068 0.000 0.729 159 K HN 0.693 nan 8.250 nan 0.000 0.446 160 N N -0.403 118.304 118.700 0.013 0.000 2.414 160 N HA 0.010 4.748 4.740 -0.003 0.000 0.177 160 N C 0.272 175.786 175.510 0.006 0.000 1.062 160 N CA -0.062 53.007 53.050 0.031 0.000 0.890 160 N CB 0.705 39.218 38.487 0.044 0.000 1.070 160 N HN -0.082 nan 8.380 nan 0.000 0.454 161 R N 0.890 121.363 120.500 -0.045 0.000 2.651 161 R HA 0.225 4.563 4.340 -0.003 0.000 0.278 161 R C -1.327 174.910 176.300 -0.105 0.000 1.010 161 R CA -0.302 55.747 56.100 -0.086 0.000 0.896 161 R CB 1.415 31.643 30.300 -0.119 0.000 1.211 161 R HN -0.002 nan 8.270 nan 0.000 0.456 162 Q N 1.675 121.404 119.800 -0.117 0.000 2.263 162 Q HA 0.267 4.605 4.340 -0.003 0.000 0.337 162 Q C 0.087 175.968 176.000 -0.198 0.000 0.906 162 Q CA -0.468 55.250 55.803 -0.141 0.000 1.124 162 Q CB 1.868 30.538 28.738 -0.113 0.000 1.255 162 Q HN 0.750 nan 8.270 nan 0.000 0.435 163 G N -1.164 107.519 108.800 -0.195 0.000 2.535 163 G HA2 0.112 4.071 3.960 -0.003 0.000 0.303 163 G HA3 0.112 4.071 3.960 -0.003 0.000 0.303 163 G C -0.114 174.635 174.900 -0.251 0.000 1.237 163 G CA -0.362 44.602 45.100 -0.227 0.000 0.986 163 G HN 0.350 nan 8.290 nan 0.000 0.494 164 H N -1.068 117.911 119.070 -0.151 0.000 2.456 164 H HA -0.046 4.509 4.556 -0.003 0.000 0.296 164 H C 2.764 178.015 175.328 -0.129 0.000 1.079 164 H CA 1.939 57.903 56.048 -0.139 0.000 1.322 164 H CB 0.078 29.759 29.762 -0.135 0.000 1.388 164 H HN 0.425 nan 8.280 nan 0.000 0.538 165 T N 0.471 115.007 114.554 -0.030 0.000 2.652 165 T HA -0.178 4.170 4.350 -0.003 0.000 0.267 165 T C 1.763 176.407 174.700 -0.094 0.000 1.039 165 T CA 1.808 63.870 62.100 -0.064 0.000 1.153 165 T CB -0.142 68.678 68.868 -0.079 0.000 0.863 165 T HN 0.390 nan 8.240 nan 0.000 0.428 166 E N 0.741 120.865 120.200 -0.126 0.000 2.046 166 E HA 0.060 4.408 4.350 -0.003 0.000 0.190 166 E C 2.274 178.759 176.600 -0.193 0.000 0.982 166 E CA 0.894 57.192 56.400 -0.170 0.000 0.800 166 E CB -0.335 29.260 29.700 -0.175 0.000 0.756 166 E HN 0.462 nan 8.360 nan 0.000 0.449 167 M N 0.327 119.824 119.600 -0.172 0.000 2.080 167 M HA -0.172 4.306 4.480 -0.003 0.000 0.260 167 M C 2.439 178.670 176.300 -0.116 0.000 1.068 167 M CA 2.133 57.337 55.300 -0.160 0.000 1.109 167 M CB -0.834 31.666 32.600 -0.166 0.000 1.342 167 M HN 0.273 nan 8.290 nan 0.000 0.405 168 T N -1.995 112.513 114.554 -0.077 0.000 2.857 168 T HA -0.025 4.323 4.350 -0.003 0.000 0.266 168 T C 1.727 176.398 174.700 -0.048 0.000 1.048 168 T CA 1.024 63.096 62.100 -0.046 0.000 1.139 168 T CB -0.790 68.065 68.868 -0.022 0.000 0.874 168 T HN 0.173 nan 8.240 nan 0.000 0.455 169 V N 2.039 121.913 119.914 -0.067 0.000 2.427 169 V HA -0.009 4.109 4.120 -0.003 0.000 0.248 169 V C 3.247 179.320 176.094 -0.035 0.000 1.051 169 V CA 1.485 63.761 62.300 -0.040 0.000 1.048 169 V CB -1.340 30.450 31.823 -0.056 0.000 0.666 169 V HN 0.693 nan 8.190 nan 0.000 0.456 170 A N -0.226 122.507 122.820 -0.146 0.000 1.902 170 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 170 A C 2.155 179.737 177.584 -0.003 0.000 1.181 170 A CA 2.064 53.956 52.037 -0.242 0.000 0.623 170 A CB -0.586 18.058 19.000 -0.595 0.000 0.818 170 A HN 0.441 nan 8.150 nan 0.000 0.443 171 L N -0.325 120.890 121.223 -0.013 0.000 2.046 171 L HA -0.071 4.268 4.340 -0.003 0.000 0.208 171 L C 2.700 179.599 176.870 0.049 0.000 1.077 171 L CA 2.095 56.952 54.840 0.028 0.000 0.747 171 L CB -0.690 41.363 42.059 -0.010 0.000 0.896 171 L HN 0.355 nan 8.230 nan 0.000 0.432 172 A N -1.107 121.735 122.820 0.036 0.000 1.898 172 A HA -0.241 4.077 4.320 -0.003 0.000 0.216 172 A C 2.312 179.937 177.584 0.068 0.000 1.181 172 A CA 1.626 53.689 52.037 0.042 0.000 0.620 172 A CB -0.660 18.350 19.000 0.017 0.000 0.819 172 A HN 0.582 nan 8.150 nan 0.000 0.442 173 E N -0.052 120.210 120.200 0.104 0.000 2.058 173 E HA -0.185 4.164 4.350 -0.003 0.000 0.194 173 E C 1.858 178.548 176.600 0.151 0.000 0.997 173 E CA 1.226 57.710 56.400 0.140 0.000 0.801 173 E CB -0.230 29.617 29.700 0.246 0.000 0.746 173 E HN 0.623 nan 8.360 nan 0.000 0.450 174 L N 0.197 121.536 121.223 0.194 0.000 2.191 174 L HA -0.138 4.200 4.340 -0.003 0.000 0.212 174 L C 2.250 179.193 176.870 0.120 0.000 1.103 174 L CA 0.911 55.864 54.840 0.189 0.000 0.769 174 L CB -0.213 41.990 42.059 0.240 0.000 0.908 174 L HN 0.180 nan 8.230 nan 0.000 0.438 175 A N -1.157 121.716 122.820 0.090 0.000 2.251 175 A HA 0.015 4.333 4.320 -0.003 0.000 0.209 175 A C 0.721 178.348 177.584 0.072 0.000 1.187 175 A CA -0.059 52.022 52.037 0.073 0.000 0.823 175 A CB -0.206 18.836 19.000 0.071 0.000 0.846 175 A HN 0.559 nan 8.150 nan 0.000 0.486 176 N N -1.045 117.695 118.700 0.067 0.000 2.747 176 N HA -0.139 4.599 4.740 -0.003 0.000 0.249 176 N C -0.383 175.149 175.510 0.037 0.000 1.107 176 N CA 1.093 54.173 53.050 0.050 0.000 0.707 176 N CB -1.593 36.924 38.487 0.049 0.000 1.054 176 N HN 0.549 nan 8.380 nan 0.000 0.555 177 L N -0.630 120.610 121.223 0.029 0.000 2.347 177 L HA 0.542 4.880 4.340 -0.003 0.000 0.268 177 L C 0.926 177.769 176.870 -0.045 0.000 1.019 177 L CA -1.198 53.635 54.840 -0.011 0.000 0.806 177 L CB 0.905 42.961 42.059 -0.007 0.000 1.339 177 L HN -0.239 nan 8.230 nan 0.000 0.463 178 V N 2.172 122.027 119.914 -0.098 0.000 2.599 178 V HA 0.050 4.168 4.120 -0.003 0.000 0.300 178 V C -1.776 174.279 176.094 -0.065 0.000 1.034 178 V CA -0.729 61.517 62.300 -0.091 0.000 1.115 178 V CB 0.467 32.215 31.823 -0.126 0.000 0.934 178 V HN 0.596 nan 8.190 nan 0.000 0.485 179 P HA 0.316 nan 4.420 nan 0.000 0.230 179 P C -0.623 176.683 177.300 0.011 0.000 1.791 179 P CA 0.334 63.440 63.100 0.010 0.000 1.020 179 P CB -0.205 31.520 31.700 0.042 0.000 1.977 180 I N 1.221 121.775 120.570 -0.027 0.000 2.571 180 I HA 0.317 4.485 4.170 -0.003 0.000 0.289 180 I C 0.130 176.221 176.117 -0.043 0.000 1.115 180 I CA -0.477 60.801 61.300 -0.038 0.000 1.045 180 I CB 2.769 40.735 38.000 -0.058 0.000 1.238 180 I HN 0.013 nan 8.210 nan 0.000 0.424 181 T N 0.367 114.900 114.554 -0.035 0.000 2.916 181 T HA 0.634 4.982 4.350 -0.003 0.000 0.292 181 T C -0.490 174.192 174.700 -0.030 0.000 1.055 181 T CA -0.752 61.328 62.100 -0.033 0.000 1.009 181 T CB 2.123 70.974 68.868 -0.030 0.000 1.118 181 T HN 0.383 nan 8.240 nan 0.000 0.497 182 T N 2.502 117.038 114.554 -0.030 0.000 2.792 182 T HA 0.686 5.034 4.350 -0.003 0.000 0.280 182 T C -0.209 174.467 174.700 -0.040 0.000 0.990 182 T CA -0.697 61.390 62.100 -0.022 0.000 0.960 182 T CB 0.317 69.184 68.868 -0.001 0.000 0.939 182 T HN 0.824 nan 8.240 nan 0.000 0.439 183 I N -0.631 119.913 120.570 -0.044 0.000 2.865 183 I HA 0.886 5.054 4.170 -0.003 0.000 0.302 183 I C -1.174 174.896 176.117 -0.078 0.000 1.140 183 I CA -0.975 60.282 61.300 -0.073 0.000 1.021 183 I CB 2.187 40.135 38.000 -0.087 0.000 1.233 183 I HN 0.681 nan 8.210 nan 0.000 0.427 184 C N 4.108 123.344 119.300 -0.107 0.000 2.607 184 C HA 0.489 4.948 4.460 -0.003 0.000 0.350 184 C C -0.415 174.489 174.990 -0.144 0.000 1.101 184 C CA -0.170 58.789 59.018 -0.099 0.000 1.282 184 C CB 1.254 28.953 27.740 -0.068 0.000 1.825 184 C HN 0.967 nan 8.230 nan 0.000 0.460 185 E N 4.485 124.597 120.200 -0.147 0.000 2.384 185 E HA 0.258 4.607 4.350 -0.003 0.000 0.266 185 E C -0.266 176.261 176.600 -0.120 0.000 1.012 185 E CA 0.530 56.831 56.400 -0.165 0.000 0.901 185 E CB 0.475 30.093 29.700 -0.135 0.000 0.967 185 E HN 0.636 nan 8.360 nan 0.000 0.435 186 M N 3.361 122.890 119.600 -0.119 0.000 2.105 186 M HA 0.232 4.710 4.480 -0.003 0.000 0.350 186 M C -0.645 175.617 176.300 -0.062 0.000 1.308 186 M CA -0.167 55.069 55.300 -0.107 0.000 1.108 186 M CB 0.574 33.101 32.600 -0.123 0.000 1.622 186 M HN 0.272 nan 8.290 nan 0.000 0.468 187 M N 2.141 121.707 119.600 -0.056 0.000 2.318 187 M HA 0.472 4.950 4.480 -0.003 0.000 0.347 187 M C 0.421 176.710 176.300 -0.018 0.000 1.175 187 M CA -0.395 54.888 55.300 -0.028 0.000 1.075 187 M CB 1.277 33.863 32.600 -0.023 0.000 1.614 187 M HN 0.742 nan 8.290 nan 0.000 0.456 188 G N 1.060 109.860 108.800 -0.001 0.000 2.437 188 G HA2 0.341 4.300 3.960 -0.003 0.000 0.319 188 G HA3 0.341 4.300 3.960 -0.003 0.000 0.319 188 G C 0.162 175.068 174.900 0.011 0.000 1.158 188 G CA -0.498 44.608 45.100 0.008 0.000 0.899 188 G HN 0.694 nan 8.290 nan 0.000 0.502 189 D N 0.117 120.527 120.400 0.016 0.000 2.310 189 D HA -0.091 4.547 4.640 -0.003 0.000 0.212 189 D C 1.551 177.860 176.300 0.015 0.000 0.965 189 D CA 1.086 55.096 54.000 0.016 0.000 0.879 189 D CB 0.199 41.012 40.800 0.021 0.000 0.921 189 D HN 0.581 nan 8.370 nan 0.000 0.510 190 D N -1.134 119.275 120.400 0.015 0.000 2.340 190 D HA 0.129 4.767 4.640 -0.003 0.000 0.220 190 D C 1.546 177.854 176.300 0.013 0.000 1.039 190 D CA 0.581 54.590 54.000 0.014 0.000 0.866 190 D CB -0.114 40.695 40.800 0.015 0.000 0.913 190 D HN 0.150 nan 8.370 nan 0.000 0.523 191 G N -0.412 108.395 108.800 0.011 0.000 2.176 191 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.253 191 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.253 191 G C 0.078 174.985 174.900 0.010 0.000 0.979 191 G CA 0.124 45.230 45.100 0.010 0.000 0.641 191 G HN 0.530 nan 8.290 nan 0.000 0.530 192 N N -0.179 118.528 118.700 0.013 0.000 2.813 192 N HA 0.738 5.476 4.740 -0.003 0.000 0.320 192 N C 0.383 175.902 175.510 0.016 0.000 1.315 192 N CA -0.418 52.642 53.050 0.015 0.000 0.871 192 N CB 0.847 39.347 38.487 0.020 0.000 1.241 192 N HN 0.529 nan 8.380 nan 0.000 0.602 193 A N 0.477 123.310 122.820 0.021 0.000 2.407 193 A HA 0.252 4.570 4.320 -0.003 0.000 0.248 193 A C 0.110 177.717 177.584 0.038 0.000 1.082 193 A CA -0.094 51.957 52.037 0.024 0.000 0.785 193 A CB -0.129 18.889 19.000 0.031 0.000 1.020 193 A HN 0.556 nan 8.150 nan 0.000 0.489 194 M N 2.294 121.913 119.600 0.032 0.000 2.248 194 M HA 0.092 4.570 4.480 -0.003 0.000 0.345 194 M C 1.109 177.456 176.300 0.079 0.000 1.243 194 M CA 0.195 55.520 55.300 0.042 0.000 1.090 194 M CB 0.472 33.086 32.600 0.024 0.000 1.683 194 M HN 0.934 nan 8.290 nan 0.000 0.450 195 S N 2.705 118.446 115.700 0.067 0.000 2.614 195 S HA 0.157 4.626 4.470 -0.003 0.000 0.265 195 S C 0.929 175.566 174.600 0.061 0.000 1.303 195 S CA -0.677 57.568 58.200 0.075 0.000 1.000 195 S CB 1.195 64.418 63.200 0.038 0.000 0.935 195 S HN 0.861 nan 8.310 nan 0.000 0.551 196 K N 1.238 121.643 120.400 0.009 0.000 2.074 196 K HA -0.215 4.103 4.320 -0.003 0.000 0.209 196 K C 1.426 177.945 176.600 -0.134 0.000 1.048 196 K CA 1.976 58.183 56.287 -0.133 0.000 0.926 196 K CB -0.394 31.834 32.500 -0.453 0.000 0.713 196 K HN 0.672 nan 8.250 nan 0.000 0.444 197 N N 0.952 119.587 118.700 -0.109 0.000 2.244 197 N HA -0.128 4.610 4.740 -0.003 0.000 0.183 197 N C 1.406 176.879 175.510 -0.062 0.000 1.016 197 N CA 1.225 54.208 53.050 -0.112 0.000 0.866 197 N CB -0.074 38.367 38.487 -0.077 0.000 0.980 197 N HN 0.404 nan 8.380 nan 0.000 0.430 198 E N -0.124 120.070 120.200 -0.009 0.000 2.107 198 E HA -0.097 4.251 4.350 -0.003 0.000 0.191 198 E C 1.881 178.529 176.600 0.081 0.000 0.982 198 E CA 1.524 57.946 56.400 0.036 0.000 0.809 198 E CB -0.062 29.665 29.700 0.044 0.000 0.756 198 E HN 0.532 nan 8.360 nan 0.000 0.459 199 T N -0.738 113.872 114.554 0.093 0.000 2.942 199 T HA -0.036 4.312 4.350 -0.003 0.000 0.265 199 T C 1.855 176.670 174.700 0.191 0.000 1.062 199 T CA 0.701 62.910 62.100 0.182 0.000 1.139 199 T CB 0.006 69.020 68.868 0.244 0.000 0.883 199 T HN -0.062 nan 8.240 nan 0.000 0.468 200 K N 0.556 120.912 120.400 -0.075 0.000 2.097 200 K HA -0.009 4.310 4.320 -0.003 0.000 0.206 200 K C 2.763 179.312 176.600 -0.085 0.000 1.049 200 K CA 0.595 56.669 56.287 -0.354 0.000 0.933 200 K CB -0.077 32.045 32.500 -0.630 0.000 0.717 200 K HN 0.083 nan 8.250 nan 0.000 0.442 201 R N -0.033 120.455 120.500 -0.020 0.000 2.092 201 R HA -0.156 4.182 4.340 -0.003 0.000 0.231 201 R C 2.005 178.360 176.300 0.091 0.000 1.119 201 R CA 1.471 57.582 56.100 0.018 0.000 0.970 201 R CB -0.509 29.805 30.300 0.023 0.000 0.864 201 R HN 0.345 nan 8.270 nan 0.000 0.440 202 Y N 0.568 120.904 120.300 0.062 0.000 2.200 202 Y HA -0.119 4.430 4.550 -0.003 0.000 0.290 202 Y C 2.157 178.165 175.900 0.180 0.000 1.137 202 Y CA 1.703 59.892 58.100 0.148 0.000 1.163 202 Y CB -0.253 38.295 38.460 0.146 0.000 0.988 202 Y HN 0.140 nan 8.280 nan 0.000 0.518 203 A N 0.129 123.140 122.820 0.318 0.000 1.902 203 A HA -0.202 4.116 4.320 -0.003 0.000 0.217 203 A C 1.976 179.611 177.584 0.085 0.000 1.181 203 A CA 1.997 54.176 52.037 0.236 0.000 0.623 203 A CB -0.668 18.503 19.000 0.284 0.000 0.818 203 A HN 0.485 nan 8.150 nan 0.000 0.443 204 E N -0.227 119.991 120.200 0.030 0.000 2.051 204 E HA -0.155 4.193 4.350 -0.003 0.000 0.192 204 E C 2.017 178.567 176.600 -0.084 0.000 0.991 204 E CA 1.494 57.880 56.400 -0.023 0.000 0.799 204 E CB -0.234 29.443 29.700 -0.039 0.000 0.748 204 E HN 0.675 nan 8.360 nan 0.000 0.449 205 K N -0.270 120.038 120.400 -0.152 0.000 2.103 205 K HA -0.157 4.161 4.320 -0.003 0.000 0.207 205 K C 0.977 177.301 176.600 -0.460 0.000 1.048 205 K CA 1.346 57.442 56.287 -0.319 0.000 0.930 205 K CB -0.046 32.196 32.500 -0.431 0.000 0.716 205 K HN 0.282 nan 8.250 nan 0.000 0.444 206 H N -0.175 118.747 119.070 -0.247 0.000 2.505 206 H HA 0.057 4.612 4.556 -0.003 0.000 0.289 206 H C -0.214 175.061 175.328 -0.087 0.000 1.052 206 H CA 0.003 55.929 56.048 -0.205 0.000 1.156 206 H CB -0.016 29.538 29.762 -0.347 0.000 1.507 206 H HN 0.314 nan 8.280 nan 0.000 0.548 207 N N 1.181 119.883 118.700 0.003 0.000 2.705 207 N HA -0.184 4.554 4.740 -0.003 0.000 0.255 207 N C -1.146 174.400 175.510 0.060 0.000 1.008 207 N CA 0.185 53.248 53.050 0.023 0.000 0.742 207 N CB -1.137 37.355 38.487 0.009 0.000 0.906 207 N HN 0.341 nan 8.380 nan 0.000 0.541 208 L N 0.318 121.596 121.223 0.092 0.000 2.330 208 L HA 0.561 4.899 4.340 -0.003 0.000 0.271 208 L C 0.810 177.752 176.870 0.120 0.000 1.013 208 L CA -1.199 53.709 54.840 0.112 0.000 0.816 208 L CB 1.318 43.474 42.059 0.161 0.000 1.287 208 L HN 0.064 nan 8.230 nan 0.000 0.435 209 I N 1.418 122.047 120.570 0.099 0.000 2.496 209 I HA 0.049 4.218 4.170 -0.003 0.000 0.285 209 I C -0.854 175.346 176.117 0.137 0.000 1.080 209 I CA 0.059 61.420 61.300 0.101 0.000 1.404 209 I CB 0.531 38.564 38.000 0.054 0.000 1.403 209 I HN 0.437 nan 8.210 nan 0.000 0.539 210 Y N 8.012 128.342 120.300 0.049 0.000 2.342 210 Y HA 0.545 5.093 4.550 -0.003 0.000 0.338 210 Y C -1.200 174.730 175.900 0.049 0.000 0.965 210 Y CA -0.794 57.341 58.100 0.059 0.000 1.159 210 Y CB 1.060 39.553 38.460 0.054 0.000 1.157 210 Y HN 0.431 nan 8.280 nan 0.000 0.486 211 L N 5.199 126.221 121.223 -0.335 0.000 2.346 211 L HA 0.545 4.883 4.340 -0.003 0.000 0.274 211 L C -0.454 176.256 176.870 -0.267 0.000 1.007 211 L CA -0.337 54.391 54.840 -0.187 0.000 0.818 211 L CB 2.104 44.101 42.059 -0.104 0.000 1.284 211 L HN 0.620 nan 8.230 nan 0.000 0.424 212 S N 2.108 117.772 115.700 -0.059 0.000 2.537 212 S HA 0.432 4.900 4.470 -0.003 0.000 0.275 212 S C 1.290 175.898 174.600 0.012 0.000 1.272 212 S CA 0.052 58.271 58.200 0.032 0.000 1.050 212 S CB 1.136 64.404 63.200 0.113 0.000 0.961 212 S HN 0.910 nan 8.310 nan 0.000 0.496 213 G N 3.296 112.103 108.800 0.012 0.000 2.440 213 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.218 213 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.218 213 G C 1.197 176.086 174.900 -0.019 0.000 1.154 213 G CA 0.937 46.004 45.100 -0.055 0.000 0.767 213 G HN 0.736 nan 8.290 nan 0.000 0.552 214 E N 0.663 120.875 120.200 0.020 0.000 2.118 214 E HA -0.090 4.258 4.350 -0.003 0.000 0.195 214 E C 2.374 179.007 176.600 0.054 0.000 0.992 214 E CA 1.215 57.635 56.400 0.034 0.000 0.804 214 E CB -0.233 29.497 29.700 0.051 0.000 0.741 214 E HN 0.629 nan 8.360 nan 0.000 0.458 215 E N -0.434 119.801 120.200 0.059 0.000 2.077 215 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 215 E C 2.110 178.769 176.600 0.099 0.000 0.989 215 E CA 1.306 57.753 56.400 0.077 0.000 0.800 215 E CB -0.137 29.598 29.700 0.058 0.000 0.746 215 E HN 0.349 nan 8.360 nan 0.000 0.452 216 I N 0.666 121.271 120.570 0.058 0.000 2.252 216 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 216 I C 2.276 178.475 176.117 0.137 0.000 1.102 216 I CA 0.902 62.248 61.300 0.076 0.000 1.385 216 I CB -0.247 37.754 38.000 0.001 0.000 1.064 216 I HN 0.111 nan 8.210 nan 0.000 0.414 217 I N 1.064 121.680 120.570 0.076 0.000 2.127 217 I HA -0.342 3.826 4.170 -0.003 0.000 0.241 217 I C 2.148 178.349 176.117 0.140 0.000 1.075 217 I CA 2.018 63.367 61.300 0.082 0.000 1.334 217 I CB -0.669 37.347 38.000 0.027 0.000 1.040 217 I HN 0.299 nan 8.210 nan 0.000 0.405 218 N N -0.299 118.474 118.700 0.121 0.000 2.069 218 N HA -0.264 4.474 4.740 -0.003 0.000 0.191 218 N C 2.018 177.611 175.510 0.138 0.000 1.031 218 N CA 1.333 54.449 53.050 0.110 0.000 0.852 218 N CB -0.293 38.250 38.487 0.094 0.000 1.018 218 N HN 0.269 nan 8.380 nan 0.000 0.423 219 Y N 0.541 120.884 120.300 0.071 0.000 2.128 219 Y HA -0.327 4.221 4.550 -0.003 0.000 0.284 219 Y C 2.367 178.323 175.900 0.094 0.000 1.154 219 Y CA 1.614 59.756 58.100 0.071 0.000 1.149 219 Y CB -0.430 38.075 38.460 0.074 0.000 0.976 219 Y HN 0.123 nan 8.280 nan 0.000 0.505 220 Y N 0.355 120.764 120.300 0.182 0.000 2.089 220 Y HA -0.147 4.402 4.550 -0.003 0.000 0.282 220 Y C 1.085 176.991 175.900 0.010 0.000 1.139 220 Y CA 1.310 59.470 58.100 0.100 0.000 1.123 220 Y CB -0.543 37.971 38.460 0.091 0.000 0.980 220 Y HN -0.056 nan 8.280 nan 0.000 0.493 221 L N 0.000 121.325 121.223 0.170 0.000 2.949 221 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 221 L CA 0.000 54.873 54.840 0.055 0.000 0.813 221 L CB 0.000 42.112 42.059 0.089 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502