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 2vvi_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAIKPDMKIN LRMEGNVNGH HFVIDGDGTG KPFEGKQSMD LEVKEGGPLP DATA SEQUENCE FAFDILTTAF XXXNRVFAEY PDHIQDYFKQ SFPKGYSWER SLTFEDGGIC DATA SEQUENCE IARNDITMEG DTFYNKVRFH GVNFPANGPV MQKKTLKWEP STEKMYVRDG DATA SEQUENCE VLTGDITMAL LLEGNAHYRC DSRTTYKAKE KGVKLPGYHL VDHCIEILSH DATA SEQUENCE DKDYNKVKLY EHAVAHSGLP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.637 174.600 0.061 0.000 1.055 2 S CA 0.000 58.233 58.200 0.055 0.000 1.107 2 S CB 0.000 63.237 63.200 0.061 0.000 0.593 3 A N 4.754 127.618 122.820 0.072 0.000 1.930 3 A HA 0.225 4.542 4.320 -0.004 0.000 0.217 3 A C 0.854 178.446 177.584 0.013 0.000 1.175 3 A CA 0.924 52.998 52.037 0.062 0.000 0.627 3 A CB -0.256 18.824 19.000 0.133 0.000 0.815 3 A HN 0.734 nan 8.150 nan 0.000 0.443 4 I N 1.032 121.633 120.570 0.053 0.000 2.312 4 I HA 0.293 4.460 4.170 -0.004 0.000 0.291 4 I C -0.501 175.680 176.117 0.106 0.000 1.031 4 I CA -0.353 60.946 61.300 -0.001 0.000 1.293 4 I CB 0.683 38.645 38.000 -0.063 0.000 1.403 4 I HN 0.095 nan 8.210 nan 0.000 0.484 5 K N 7.835 128.254 120.400 0.031 0.000 2.098 5 K HA 0.437 4.755 4.320 -0.004 0.000 0.258 5 K C -1.642 175.069 176.600 0.184 0.000 0.973 5 K CA -1.404 54.953 56.287 0.116 0.000 0.898 5 K CB 0.477 32.997 32.500 0.033 0.000 1.057 5 K HN 0.142 nan 8.250 nan 0.000 0.447 6 P HA -0.146 nan 4.420 nan 0.000 0.217 6 P C -0.745 176.671 177.300 0.193 0.000 1.148 6 P CA 1.377 64.666 63.100 0.314 0.000 0.828 6 P CB 0.318 32.149 31.700 0.218 0.000 0.783 7 D N -0.618 119.860 120.400 0.130 0.000 2.542 7 D HA 0.344 4.981 4.640 -0.004 0.000 0.252 7 D C -0.068 176.285 176.300 0.088 0.000 1.222 7 D CA -0.042 54.027 54.000 0.115 0.000 0.895 7 D CB 1.362 42.213 40.800 0.085 0.000 1.207 7 D HN 0.007 nan 8.370 nan 0.000 0.558 8 M N 1.000 120.685 119.600 0.143 0.000 2.662 8 M HA 0.402 4.880 4.480 -0.004 0.000 0.310 8 M C -0.007 176.377 176.300 0.139 0.000 1.204 8 M CA -0.779 54.579 55.300 0.097 0.000 0.891 8 M CB 2.888 35.518 32.600 0.050 0.000 1.732 8 M HN -0.145 nan 8.290 nan 0.000 0.467 9 K N 1.203 121.628 120.400 0.041 0.000 2.139 9 K HA 0.801 5.119 4.320 -0.004 0.000 0.243 9 K C -1.217 175.428 176.600 0.075 0.000 0.983 9 K CA -0.626 55.678 56.287 0.029 0.000 0.890 9 K CB 1.676 34.151 32.500 -0.041 0.000 1.090 9 K HN 0.501 nan 8.250 nan 0.000 0.445 10 I N 1.210 121.804 120.570 0.039 0.000 2.478 10 I HA 0.200 4.367 4.170 -0.004 0.000 0.287 10 I C -0.699 175.405 176.117 -0.022 0.000 1.042 10 I CA -0.724 60.617 61.300 0.069 0.000 1.067 10 I CB 1.741 39.795 38.000 0.090 0.000 1.233 10 I HN 0.507 nan 8.210 nan 0.000 0.431 11 N N 7.297 125.939 118.700 -0.098 0.000 2.362 11 N HA 0.711 5.449 4.740 -0.004 0.000 0.298 11 N C -1.784 173.773 175.510 0.079 0.000 1.048 11 N CA -0.385 52.639 53.050 -0.042 0.000 0.858 11 N CB 2.572 40.976 38.487 -0.137 0.000 1.218 11 N HN 0.637 nan 8.380 nan 0.000 0.488 12 L N 2.183 123.481 121.223 0.125 0.000 2.513 12 L HA 0.537 4.875 4.340 -0.004 0.000 0.261 12 L C -1.480 175.497 176.870 0.178 0.000 0.945 12 L CA -0.730 54.214 54.840 0.172 0.000 0.848 12 L CB 1.927 44.113 42.059 0.213 0.000 1.334 12 L HN 0.558 nan 8.230 nan 0.000 0.407 13 R N 4.810 125.415 120.500 0.176 0.000 2.476 13 R HA 0.605 4.942 4.340 -0.004 0.000 0.305 13 R C -1.421 174.976 176.300 0.162 0.000 0.965 13 R CA -0.387 55.811 56.100 0.164 0.000 0.867 13 R CB 1.592 31.966 30.300 0.124 0.000 1.176 13 R HN 0.758 nan 8.270 nan 0.000 0.447 14 M N 3.176 122.905 119.600 0.215 0.000 2.336 14 M HA 0.443 4.921 4.480 -0.004 0.000 0.342 14 M C -1.155 175.197 176.300 0.086 0.000 1.128 14 M CA -0.192 55.203 55.300 0.158 0.000 1.016 14 M CB 1.460 34.190 32.600 0.217 0.000 1.665 14 M HN 0.665 nan 8.290 nan 0.000 0.445 15 E N 2.529 122.705 120.200 -0.040 0.000 2.288 15 E HA 0.829 5.177 4.350 -0.004 0.000 0.268 15 E C -0.678 175.642 176.600 -0.466 0.000 0.885 15 E CA -0.883 55.384 56.400 -0.221 0.000 0.767 15 E CB 2.536 32.182 29.700 -0.089 0.000 1.220 15 E HN 0.941 nan 8.360 nan 0.000 0.427 16 G N 1.542 109.743 108.800 -0.999 0.000 2.427 16 G HA2 0.269 4.227 3.960 -0.004 0.000 0.306 16 G HA3 0.269 4.227 3.960 -0.004 0.000 0.306 16 G C -1.740 172.431 174.900 -1.214 0.000 1.280 16 G CA -0.593 43.814 45.100 -1.155 0.000 0.837 16 G HN 0.368 nan 8.290 nan 0.000 0.482 17 N N -0.605 117.718 118.700 -0.629 0.000 2.503 17 N HA 0.486 5.224 4.740 -0.004 0.000 0.287 17 N C -1.773 173.872 175.510 0.225 0.000 1.096 17 N CA -0.184 52.840 53.050 -0.042 0.000 0.936 17 N CB 2.309 40.880 38.487 0.139 0.000 1.570 17 N HN 0.431 nan 8.380 nan 0.000 0.504 18 V N 3.678 123.808 119.914 0.360 0.000 2.487 18 V HA 0.365 4.483 4.120 -0.004 0.000 0.298 18 V C 0.330 176.546 176.094 0.204 0.000 1.028 18 V CA -0.625 61.766 62.300 0.152 0.000 0.860 18 V CB 1.247 32.779 31.823 -0.485 0.000 0.991 18 V HN 0.833 nan 8.190 nan 0.000 0.427 19 N N 3.652 122.480 118.700 0.213 0.000 2.708 19 N HA -0.219 4.518 4.740 -0.004 0.000 0.249 19 N C 1.082 176.716 175.510 0.206 0.000 1.097 19 N CA 1.955 55.128 53.050 0.205 0.000 0.710 19 N CB -0.995 37.620 38.487 0.213 0.000 1.032 19 N HN 1.483 nan 8.380 nan 0.000 0.551 20 G N -1.926 107.001 108.800 0.212 0.000 2.213 20 G HA2 -0.332 3.625 3.960 -0.004 0.000 0.236 20 G HA3 -0.332 3.625 3.960 -0.004 0.000 0.236 20 G C -0.237 174.814 174.900 0.253 0.000 0.991 20 G CA 0.320 45.539 45.100 0.199 0.000 0.629 20 G HN 0.710 nan 8.290 nan 0.000 0.517 21 H N 0.823 120.038 119.070 0.242 0.000 2.705 21 H HA 0.473 5.027 4.556 -0.004 0.000 0.291 21 H C 0.185 175.744 175.328 0.385 0.000 1.085 21 H CA -0.260 55.972 56.048 0.307 0.000 1.357 21 H CB 0.422 30.399 29.762 0.358 0.000 1.419 21 H HN 0.453 nan 8.280 nan 0.000 0.462 22 H N 5.736 124.766 119.070 -0.066 0.000 2.652 22 H HA 0.280 4.833 4.556 -0.004 0.000 0.349 22 H C -1.011 174.369 175.328 0.087 0.000 1.099 22 H CA -0.107 55.913 56.048 -0.047 0.000 1.417 22 H CB 0.134 29.843 29.762 -0.088 0.000 1.457 22 H HN 0.498 nan 8.280 nan 0.000 0.568 23 F N 1.858 121.474 119.950 -0.557 0.000 2.631 23 F HA 0.616 5.140 4.527 -0.004 0.000 0.308 23 F C -2.068 173.524 175.800 -0.347 0.000 1.097 23 F CA -1.213 56.630 58.000 -0.261 0.000 0.952 23 F CB 0.675 39.719 39.000 0.074 0.000 1.307 23 F HN 0.284 nan 8.300 nan 0.000 0.450 24 V N 3.405 123.366 119.914 0.078 0.000 2.656 24 V HA 0.611 4.728 4.120 -0.004 0.000 0.307 24 V C -0.473 175.766 176.094 0.242 0.000 1.051 24 V CA -0.737 61.628 62.300 0.110 0.000 0.893 24 V CB 1.896 33.774 31.823 0.091 0.000 0.999 24 V HN 0.755 nan 8.190 nan 0.000 0.426 25 I N 3.218 123.958 120.570 0.283 0.000 2.512 25 I HA 0.457 4.625 4.170 -0.004 0.000 0.287 25 I C -1.255 175.011 176.117 0.249 0.000 1.069 25 I CA -0.526 60.953 61.300 0.297 0.000 1.056 25 I CB 2.254 40.522 38.000 0.447 0.000 1.229 25 I HN 0.473 nan 8.210 nan 0.000 0.429 26 D N 4.519 125.015 120.400 0.159 0.000 2.175 26 D HA 0.620 5.258 4.640 -0.004 0.000 0.248 26 D C 0.031 176.371 176.300 0.068 0.000 1.047 26 D CA -0.005 54.068 54.000 0.123 0.000 0.883 26 D CB 2.322 43.178 40.800 0.094 0.000 1.180 26 D HN 0.704 nan 8.370 nan 0.000 0.438 27 G N 0.466 109.309 108.800 0.071 0.000 2.591 27 G HA2 0.466 4.424 3.960 -0.004 0.000 0.306 27 G HA3 0.466 4.424 3.960 -0.004 0.000 0.306 27 G C -1.427 173.488 174.900 0.025 0.000 1.334 27 G CA -0.530 44.576 45.100 0.010 0.000 0.981 27 G HN 0.338 nan 8.290 nan 0.000 0.491 28 D N 0.647 121.046 120.400 -0.003 0.000 2.686 28 D HA 0.595 5.232 4.640 -0.004 0.000 0.249 28 D C 0.002 176.292 176.300 -0.017 0.000 1.260 28 D CA -0.208 53.791 54.000 -0.002 0.000 0.910 28 D CB 1.959 42.761 40.800 0.003 0.000 1.323 28 D HN 0.695 nan 8.370 nan 0.000 0.561 29 G N 1.052 109.841 108.800 -0.019 0.000 2.749 29 G HA2 0.720 4.678 3.960 -0.004 0.000 0.300 29 G HA3 0.720 4.678 3.960 -0.004 0.000 0.300 29 G C -1.000 173.881 174.900 -0.032 0.000 1.352 29 G CA -0.479 44.601 45.100 -0.034 0.000 0.789 29 G HN 0.458 nan 8.290 nan 0.000 0.509 30 T N -3.424 111.097 114.554 -0.056 0.000 2.868 30 T HA 0.855 5.203 4.350 -0.004 0.000 0.306 30 T C -0.145 174.485 174.700 -0.116 0.000 1.224 30 T CA 0.014 62.095 62.100 -0.031 0.000 1.012 30 T CB 1.932 70.803 68.868 0.004 0.000 1.221 30 T HN 2.026 nan 8.240 nan 0.000 0.499 31 G N 0.327 109.112 108.800 -0.025 0.000 2.600 31 G HA2 0.613 4.571 3.960 -0.004 0.000 0.293 31 G HA3 0.613 4.571 3.960 -0.004 0.000 0.293 31 G C -1.969 173.103 174.900 0.287 0.000 1.408 31 G CA -1.115 43.963 45.100 -0.036 0.000 0.782 31 G HN 0.752 nan 8.290 nan 0.000 0.482 32 K N 1.400 121.978 120.400 0.297 0.000 2.473 32 K HA 0.315 4.633 4.320 -0.004 0.000 0.246 32 K C -1.967 174.797 176.600 0.273 0.000 1.011 32 K CA -1.691 54.754 56.287 0.263 0.000 0.984 32 K CB 2.845 35.456 32.500 0.185 0.000 1.250 32 K HN 0.068 nan 8.250 nan 0.000 0.454 33 P HA -0.157 nan 4.420 nan 0.000 0.216 33 P C 0.460 177.611 177.300 -0.249 0.000 1.150 33 P CA 1.300 64.227 63.100 -0.288 0.000 0.837 33 P CB 0.138 31.408 31.700 -0.715 0.000 0.786 34 F N -0.596 119.416 119.950 0.104 0.000 2.558 34 F HA 0.020 4.545 4.527 -0.004 0.000 0.298 34 F C 1.999 177.872 175.800 0.122 0.000 1.119 34 F CA 0.786 58.848 58.000 0.103 0.000 1.451 34 F CB -0.597 38.450 39.000 0.079 0.000 1.091 34 F HN -0.034 nan 8.300 nan 0.000 0.563 35 E N -0.220 120.138 120.200 0.263 0.000 2.447 35 E HA 0.143 4.491 4.350 -0.004 0.000 0.195 35 E C 1.522 178.248 176.600 0.211 0.000 1.028 35 E CA 0.410 56.935 56.400 0.208 0.000 0.876 35 E CB 0.162 29.955 29.700 0.155 0.000 0.885 35 E HN 0.340 nan 8.360 nan 0.000 0.500 36 G N 2.451 111.381 108.800 0.217 0.000 2.246 36 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.273 36 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.273 36 G C -0.225 174.802 174.900 0.212 0.000 1.055 36 G CA 0.480 45.722 45.100 0.238 0.000 0.851 36 G HN 0.119 nan 8.290 nan 0.000 0.500 37 K N -0.037 120.447 120.400 0.140 0.000 2.378 37 K HA 0.635 4.952 4.320 -0.004 0.000 0.252 37 K C 0.061 176.582 176.600 -0.132 0.000 0.931 37 K CA -0.733 55.535 56.287 -0.032 0.000 0.794 37 K CB 1.734 34.235 32.500 0.001 0.000 1.181 37 K HN 0.558 nan 8.250 nan 0.000 0.425 38 Q N -0.034 119.563 119.800 -0.339 0.000 2.377 38 Q HA 0.628 4.966 4.340 -0.004 0.000 0.279 38 Q C -1.360 174.490 176.000 -0.250 0.000 1.049 38 Q CA -1.039 54.486 55.803 -0.463 0.000 0.825 38 Q CB 2.113 30.289 28.738 -0.937 0.000 1.401 38 Q HN 0.597 nan 8.270 nan 0.000 0.404 39 S N 1.678 117.303 115.700 -0.125 0.000 2.618 39 S HA 0.877 5.345 4.470 -0.004 0.000 0.277 39 S C -0.783 173.788 174.600 -0.049 0.000 1.138 39 S CA -0.884 57.318 58.200 0.003 0.000 0.844 39 S CB 2.136 65.425 63.200 0.148 0.000 1.127 39 S HN 0.837 nan 8.310 nan 0.000 0.474 40 M N 1.446 121.032 119.600 -0.024 0.000 2.413 40 M HA 0.408 4.885 4.480 -0.004 0.000 0.287 40 M C -2.395 173.875 176.300 -0.051 0.000 1.186 40 M CA -0.338 54.936 55.300 -0.044 0.000 0.927 40 M CB 2.049 34.618 32.600 -0.051 0.000 1.715 40 M HN 0.739 nan 8.290 nan 0.000 0.478 41 D N 5.059 125.426 120.400 -0.055 0.000 2.232 41 D HA 0.496 5.134 4.640 -0.004 0.000 0.242 41 D C -1.045 175.202 176.300 -0.089 0.000 1.093 41 D CA -0.011 53.949 54.000 -0.068 0.000 0.845 41 D CB 1.594 42.363 40.800 -0.051 0.000 1.124 41 D HN 0.514 nan 8.370 nan 0.000 0.467 42 L N 1.767 122.914 121.223 -0.126 0.000 2.334 42 L HA 0.432 4.769 4.340 -0.004 0.000 0.276 42 L C 0.228 177.052 176.870 -0.075 0.000 1.014 42 L CA -0.567 54.185 54.840 -0.146 0.000 0.815 42 L CB 2.031 43.928 42.059 -0.270 0.000 1.268 42 L HN 0.241 nan 8.230 nan 0.000 0.428 43 E N 1.767 121.959 120.200 -0.014 0.000 2.263 43 E HA 0.359 4.706 4.350 -0.004 0.000 0.268 43 E C -1.470 175.180 176.600 0.083 0.000 0.884 43 E CA -0.724 55.688 56.400 0.021 0.000 0.766 43 E CB 2.404 32.111 29.700 0.013 0.000 1.196 43 E HN 0.286 nan 8.360 nan 0.000 0.416 44 V N 5.749 125.725 119.914 0.102 0.000 2.479 44 V HA 0.037 4.155 4.120 -0.004 0.000 0.281 44 V C 0.986 177.147 176.094 0.113 0.000 1.031 44 V CA 0.144 62.529 62.300 0.142 0.000 1.038 44 V CB 0.882 32.788 31.823 0.138 0.000 0.981 44 V HN 0.649 nan 8.190 nan 0.000 0.478 45 K N 2.929 123.406 120.400 0.129 0.000 2.335 45 K HA 0.318 4.636 4.320 -0.004 0.000 0.195 45 K C 0.415 177.083 176.600 0.113 0.000 1.058 45 K CA 0.441 56.792 56.287 0.106 0.000 0.988 45 K CB 0.723 33.285 32.500 0.103 0.000 0.880 45 K HN 0.717 nan 8.250 nan 0.000 0.513 46 E N -1.086 119.198 120.200 0.141 0.000 2.343 46 E HA 0.410 4.758 4.350 -0.004 0.000 0.278 46 E C -0.431 176.283 176.600 0.189 0.000 0.910 46 E CA -0.209 56.281 56.400 0.150 0.000 0.757 46 E CB 2.135 31.932 29.700 0.162 0.000 1.218 46 E HN 0.171 nan 8.360 nan 0.000 0.435 47 G N 1.691 110.601 108.800 0.184 0.000 2.143 47 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.249 47 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.249 47 G C 0.412 175.520 174.900 0.347 0.000 0.981 47 G CA -0.155 45.106 45.100 0.268 0.000 0.665 47 G HN 0.715 nan 8.290 nan 0.000 0.528 48 G N 0.499 109.411 108.800 0.186 0.000 2.444 48 G HA2 0.649 4.606 3.960 -0.004 0.000 0.268 48 G HA3 0.649 4.606 3.960 -0.004 0.000 0.268 48 G C -1.152 173.799 174.900 0.084 0.000 1.203 48 G CA -0.363 44.799 45.100 0.103 0.000 0.835 48 G HN 0.325 nan 8.290 nan 0.000 0.543 49 P HA 0.203 nan 4.420 nan 0.000 0.275 49 P C -0.068 177.147 177.300 -0.142 0.000 1.227 49 P CA -0.367 62.711 63.100 -0.037 0.000 0.781 49 P CB 1.207 32.881 31.700 -0.044 0.000 0.906 50 L N 5.145 126.206 121.223 -0.269 0.000 2.455 50 L HA 0.095 4.433 4.340 -0.004 0.000 0.272 50 L C -0.858 175.624 176.870 -0.647 0.000 1.174 50 L CA -1.299 53.159 54.840 -0.635 0.000 0.869 50 L CB 0.231 41.664 42.059 -1.042 0.000 1.130 50 L HN 0.319 nan 8.230 nan 0.000 0.474 51 P HA -0.027 nan 4.420 nan 0.000 0.245 51 P C -0.394 176.745 177.300 -0.268 0.000 1.212 51 P CA 0.515 63.394 63.100 -0.368 0.000 0.774 51 P CB -0.074 31.460 31.700 -0.276 0.000 0.999 52 F N -1.583 118.174 119.950 -0.321 0.000 2.598 52 F HA 0.812 5.338 4.527 -0.002 0.000 0.327 52 F C -0.120 175.445 175.800 -0.392 0.000 1.057 52 F CA -2.442 55.339 58.000 -0.366 0.000 0.957 52 F CB 0.312 39.063 39.000 -0.415 0.000 1.278 52 F HN -0.229 nan 8.300 nan 0.000 0.484 53 A N 1.775 124.465 122.820 -0.215 0.000 2.522 53 A HA 0.121 4.439 4.320 -0.004 0.000 0.256 53 A C 0.615 178.065 177.584 -0.224 0.000 1.086 53 A CA -0.233 51.622 52.037 -0.304 0.000 0.763 53 A CB -0.829 17.991 19.000 -0.300 0.000 1.024 53 A HN 0.938 nan 8.150 nan 0.000 0.502 54 F N 1.825 121.467 119.950 -0.513 0.000 2.250 54 F HA -0.190 4.335 4.527 -0.003 0.000 0.301 54 F C 1.583 177.327 175.800 -0.093 0.000 1.077 54 F CA 2.252 60.053 58.000 -0.333 0.000 1.348 54 F CB 0.152 38.908 39.000 -0.407 0.000 1.040 54 F HN 0.707 nan 8.300 nan 0.000 0.509 55 D N 0.715 121.134 120.400 0.032 0.000 2.182 55 D HA -0.223 4.414 4.640 -0.004 0.000 0.201 55 D C 2.299 178.764 176.300 0.275 0.000 0.986 55 D CA 1.809 55.875 54.000 0.110 0.000 0.847 55 D CB -0.554 40.134 40.800 -0.186 0.000 0.942 55 D HN 0.570 nan 8.370 nan 0.000 0.467 56 I N -2.003 118.637 120.570 0.117 0.000 2.567 56 I HA -0.165 4.003 4.170 -0.004 0.000 0.257 56 I C 1.807 178.064 176.117 0.233 0.000 1.184 56 I CA 1.062 62.561 61.300 0.332 0.000 1.451 56 I CB -0.313 37.737 38.000 0.083 0.000 1.089 56 I HN -0.095 nan 8.210 nan 0.000 0.441 57 L N 1.161 122.287 121.223 -0.160 0.000 2.477 57 L HA 0.036 4.374 4.340 -0.004 0.000 0.220 57 L C 2.726 179.511 176.870 -0.143 0.000 1.106 57 L CA 0.975 55.498 54.840 -0.529 0.000 0.851 57 L CB -0.690 40.870 42.059 -0.831 0.000 0.994 57 L HN 0.394 nan 8.230 nan 0.000 0.462 58 T N -3.608 111.086 114.554 0.233 0.000 2.821 58 T HA -0.181 4.167 4.350 -0.004 0.000 0.267 58 T C 1.957 176.792 174.700 0.226 0.000 1.046 58 T CA 1.566 63.911 62.100 0.409 0.000 1.139 58 T CB -0.773 68.412 68.868 0.528 0.000 0.871 58 T HN 0.410 nan 8.240 nan 0.000 0.454 59 T N -0.059 114.530 114.554 0.059 0.000 3.007 59 T HA 0.252 4.600 4.350 -0.004 0.000 0.270 59 T C 2.138 176.806 174.700 -0.053 0.000 1.107 59 T CA 0.811 62.827 62.100 -0.139 0.000 1.118 59 T CB -0.619 68.013 68.868 -0.394 0.000 0.889 59 T HN 0.518 nan 8.240 nan 0.000 0.506 60 A N 0.160 123.021 122.820 0.067 0.000 2.072 60 A HA 0.404 4.721 4.320 -0.004 0.000 0.216 60 A C 0.776 178.445 177.584 0.142 0.000 1.156 60 A CA -0.141 52.029 52.037 0.222 0.000 0.701 60 A CB -0.522 18.659 19.000 0.302 0.000 0.816 60 A HN 0.541 nan 8.150 nan 0.000 0.458 66 R N 1.898 122.304 120.500 -0.157 0.000 2.323 66 R HA 0.186 4.524 4.340 -0.004 0.000 0.198 66 R C 1.432 177.472 176.300 -0.433 0.000 0.988 66 R CA 0.424 56.186 56.100 -0.563 0.000 1.041 66 R CB -0.180 29.258 30.300 -1.437 0.000 0.926 66 R HN 0.426 nan 8.270 nan 0.000 0.476 67 V N -0.027 119.740 119.914 -0.245 0.000 2.594 67 V HA -0.115 4.003 4.120 -0.004 0.000 0.253 67 V C 0.133 175.968 176.094 -0.432 0.000 1.069 67 V CA 1.273 63.392 62.300 -0.301 0.000 1.082 67 V CB -0.196 31.305 31.823 -0.538 0.000 0.680 67 V HN 0.176 nan 8.190 nan 0.000 0.469 68 F N 1.196 121.056 119.950 -0.151 0.000 2.573 68 F HA 0.626 5.151 4.527 -0.004 0.000 0.349 68 F C 0.322 176.096 175.800 -0.042 0.000 1.213 68 F CA 0.357 58.298 58.000 -0.099 0.000 1.300 68 F CB -0.076 38.861 39.000 -0.105 0.000 1.661 68 F HN 0.108 nan 8.300 nan 0.000 0.616 69 A N 1.240 124.137 122.820 0.129 0.000 2.488 69 A HA 0.424 4.742 4.320 -0.004 0.000 0.298 69 A C -0.724 176.980 177.584 0.200 0.000 1.044 69 A CA -0.791 51.335 52.037 0.149 0.000 0.693 69 A CB 1.026 20.113 19.000 0.145 0.000 1.272 69 A HN 0.408 nan 8.150 nan 0.000 0.402 70 E N 1.870 122.159 120.200 0.148 0.000 2.104 70 E HA 0.276 4.623 4.350 -0.004 0.000 0.278 70 E C -1.464 175.185 176.600 0.082 0.000 1.127 70 E CA 0.095 56.595 56.400 0.166 0.000 0.897 70 E CB 0.216 30.014 29.700 0.163 0.000 1.043 70 E HN 0.523 nan 8.360 nan 0.000 0.410 71 Y N 5.708 126.059 120.300 0.085 0.000 2.326 71 Y HA 0.263 4.811 4.550 -0.004 0.000 0.337 71 Y C -1.617 174.293 175.900 0.016 0.000 1.023 71 Y CA -2.004 56.111 58.100 0.024 0.000 1.143 71 Y CB 1.013 39.473 38.460 -0.001 0.000 1.183 71 Y HN 0.523 nan 8.280 nan 0.000 0.485 72 P HA 0.078 nan 4.420 nan 0.000 0.276 72 P C -0.057 177.252 177.300 0.015 0.000 1.244 72 P CA -0.233 62.892 63.100 0.042 0.000 0.801 72 P CB 1.353 33.057 31.700 0.008 0.000 1.006 73 D N 0.097 120.546 120.400 0.082 0.000 2.172 73 D HA -0.206 4.432 4.640 -0.004 0.000 0.196 73 D C 1.574 177.916 176.300 0.070 0.000 0.999 73 D CA 1.847 55.896 54.000 0.081 0.000 0.856 73 D CB -0.634 40.228 40.800 0.103 0.000 0.934 73 D HN 0.702 nan 8.370 nan 0.000 0.453 74 H N -1.335 117.765 119.070 0.049 0.000 2.547 74 H HA 0.292 4.845 4.556 -0.004 0.000 0.266 74 H C 0.330 175.679 175.328 0.034 0.000 0.988 74 H CA -0.053 56.017 56.048 0.038 0.000 1.147 74 H CB -0.194 29.590 29.762 0.038 0.000 1.365 74 H HN 0.043 nan 8.280 nan 0.000 0.589 75 I N 1.748 122.128 120.570 -0.317 0.000 2.406 75 I HA 0.127 4.294 4.170 -0.004 0.000 0.290 75 I C -0.379 175.678 176.117 -0.099 0.000 0.999 75 I CA -1.497 59.673 61.300 -0.217 0.000 1.124 75 I CB 1.750 39.558 38.000 -0.320 0.000 1.289 75 I HN 0.104 nan 8.210 nan 0.000 0.441 76 Q N 4.864 124.591 119.800 -0.123 0.000 2.263 76 Q HA -0.049 4.289 4.340 -0.004 0.000 0.289 76 Q C -0.539 175.259 176.000 -0.336 0.000 1.061 76 Q CA 0.585 56.294 55.803 -0.155 0.000 0.927 76 Q CB 0.499 29.175 28.738 -0.103 0.000 1.154 76 Q HN 0.436 nan 8.270 nan 0.000 0.378 77 D N 4.000 124.151 120.400 -0.415 0.000 2.500 77 D HA 0.009 4.647 4.640 -0.004 0.000 0.219 77 D C -0.095 175.880 176.300 -0.542 0.000 1.137 77 D CA -0.291 53.248 54.000 -0.769 0.000 0.946 77 D CB -0.125 40.332 40.800 -0.571 0.000 1.022 77 D HN 0.758 nan 8.370 nan 0.000 0.518 78 Y N 3.143 122.968 120.300 -0.793 0.000 2.256 78 Y HA -0.235 4.313 4.550 -0.004 0.000 0.288 78 Y C 1.127 176.531 175.900 -0.827 0.000 1.155 78 Y CA 1.746 59.353 58.100 -0.822 0.000 1.203 78 Y CB -0.150 37.665 38.460 -1.075 0.000 0.980 78 Y HN 0.345 nan 8.280 nan 0.000 0.530 79 F N -0.258 119.452 119.950 -0.401 0.000 2.149 79 F HA -0.069 4.456 4.527 -0.005 0.000 0.294 79 F C 2.274 177.981 175.800 -0.154 0.000 1.095 79 F CA 1.307 59.052 58.000 -0.425 0.000 1.276 79 F CB -0.474 38.293 39.000 -0.389 0.000 1.023 79 F HN -0.237 nan 8.300 nan 0.000 0.480 80 K N -0.089 120.305 120.400 -0.009 0.000 2.148 80 K HA -0.130 4.187 4.320 -0.004 0.000 0.204 80 K C 1.876 178.509 176.600 0.055 0.000 1.050 80 K CA 0.801 57.123 56.287 0.057 0.000 0.942 80 K CB -0.199 32.284 32.500 -0.027 0.000 0.724 80 K HN 0.164 nan 8.250 nan 0.000 0.446 81 Q N 0.214 119.942 119.800 -0.120 0.000 2.437 81 Q HA 0.007 4.344 4.340 -0.004 0.000 0.210 81 Q C 1.452 177.320 176.000 -0.219 0.000 0.972 81 Q CA 0.877 56.583 55.803 -0.162 0.000 0.903 81 Q CB 0.245 28.841 28.738 -0.237 0.000 0.967 81 Q HN 0.134 nan 8.270 nan 0.000 0.486 82 S N -0.237 115.296 115.700 -0.279 0.000 2.558 82 S HA 0.138 4.605 4.470 -0.004 0.000 0.217 82 S C 0.065 174.401 174.600 -0.440 0.000 0.975 82 S CA -0.030 57.915 58.200 -0.425 0.000 0.912 82 S CB 0.115 62.973 63.200 -0.571 0.000 0.776 82 S HN 0.149 nan 8.310 nan 0.000 0.526 83 F N 1.679 121.637 119.950 0.012 0.000 2.470 83 F HA 0.392 4.916 4.527 -0.004 0.000 0.329 83 F C -1.334 174.485 175.800 0.031 0.000 1.072 83 F CA -2.171 55.874 58.000 0.075 0.000 0.989 83 F CB 0.665 39.759 39.000 0.156 0.000 1.193 83 F HN -0.159 nan 8.300 nan 0.000 0.481 84 P HA -0.044 nan 4.420 nan 0.000 0.229 84 P C 0.717 178.144 177.300 0.213 0.000 1.160 84 P CA 1.151 64.415 63.100 0.272 0.000 0.777 84 P CB 0.275 32.061 31.700 0.145 0.000 0.814 85 K N -0.389 120.032 120.400 0.034 0.000 2.103 85 K HA 0.203 4.521 4.320 -0.004 0.000 0.204 85 K C 1.241 177.779 176.600 -0.104 0.000 1.052 85 K CA 0.946 57.221 56.287 -0.021 0.000 0.945 85 K CB -0.254 32.218 32.500 -0.047 0.000 0.722 85 K HN 0.259 nan 8.250 nan 0.000 0.443 86 G N -0.207 108.339 108.800 -0.423 0.000 2.422 86 G HA2 -0.091 3.866 3.960 -0.004 0.000 0.607 86 G HA3 -0.091 3.866 3.960 -0.004 0.000 0.607 86 G C -1.476 173.229 174.900 -0.325 0.000 1.270 86 G CA -0.448 44.276 45.100 -0.627 0.000 0.992 86 G HN 0.221 nan 8.290 nan 0.000 0.499 87 Y N -1.970 118.155 120.300 -0.291 0.000 2.705 87 Y HA 0.887 5.434 4.550 -0.004 0.000 0.332 87 Y C -0.072 175.859 175.900 0.052 0.000 1.221 87 Y CA -0.691 57.368 58.100 -0.069 0.000 1.059 87 Y CB 1.096 39.571 38.460 0.024 0.000 1.298 87 Y HN 1.849 nan 8.280 nan 0.000 0.459 88 S N 0.909 116.651 115.700 0.070 0.000 2.569 88 S HA 0.790 5.258 4.470 -0.004 0.000 0.280 88 S C -1.485 173.225 174.600 0.183 0.000 1.111 88 S CA -0.737 57.399 58.200 -0.107 0.000 0.887 88 S CB 1.875 65.008 63.200 -0.112 0.000 1.095 88 S HN 1.345 nan 8.310 nan 0.000 0.476 89 W N 0.383 121.695 121.300 0.021 0.000 2.902 89 W HA 0.811 5.468 4.660 -0.005 0.000 0.346 89 W C -1.220 175.249 176.519 -0.083 0.000 1.139 89 W CA -0.798 56.541 57.345 -0.010 0.000 1.139 89 W CB 0.924 30.359 29.460 -0.041 0.000 1.439 89 W HN 0.722 nan 8.180 nan 0.000 0.558 90 E N 1.361 121.744 120.200 0.304 0.000 2.293 90 E HA 0.523 4.871 4.350 -0.004 0.000 0.270 90 E C -1.322 175.403 176.600 0.209 0.000 0.879 90 E CA -1.051 55.467 56.400 0.196 0.000 0.756 90 E CB 3.555 33.280 29.700 0.042 0.000 1.208 90 E HN 0.387 nan 8.360 nan 0.000 0.428 91 R N 1.257 121.869 120.500 0.187 0.000 2.584 91 R HA 0.379 4.717 4.340 -0.004 0.000 0.276 91 R C -1.490 174.794 176.300 -0.028 0.000 1.046 91 R CA -0.432 55.687 56.100 0.030 0.000 0.906 91 R CB 1.604 31.899 30.300 -0.008 0.000 1.215 91 R HN 0.638 nan 8.270 nan 0.000 0.449 92 S N 3.668 119.320 115.700 -0.080 0.000 2.537 92 S HA 0.681 5.148 4.470 -0.004 0.000 0.301 92 S C -0.920 173.603 174.600 -0.129 0.000 1.092 92 S CA -0.788 57.354 58.200 -0.096 0.000 1.048 92 S CB 1.623 64.774 63.200 -0.082 0.000 1.053 92 S HN 0.372 nan 8.310 nan 0.000 0.501 93 L N 2.254 123.394 121.223 -0.137 0.000 2.415 93 L HA 0.430 4.767 4.340 -0.004 0.000 0.268 93 L C -0.390 176.331 176.870 -0.248 0.000 0.984 93 L CA -0.218 54.483 54.840 -0.231 0.000 0.853 93 L CB 2.093 44.048 42.059 -0.175 0.000 1.215 93 L HN 0.806 nan 8.230 nan 0.000 0.419 94 T N 3.214 117.600 114.554 -0.281 0.000 2.832 94 T HA 0.510 4.857 4.350 -0.004 0.000 0.313 94 T C -0.131 174.428 174.700 -0.234 0.000 1.035 94 T CA -0.237 61.759 62.100 -0.173 0.000 0.950 94 T CB -0.151 68.653 68.868 -0.106 0.000 0.984 94 T HN 0.014 nan 8.240 nan 0.000 0.486 95 F N 2.190 122.112 119.950 -0.046 0.000 2.389 95 F HA 0.211 4.735 4.527 -0.005 0.000 0.337 95 F C 1.974 177.731 175.800 -0.072 0.000 1.112 95 F CA -0.947 56.992 58.000 -0.102 0.000 1.192 95 F CB 0.806 39.818 39.000 0.020 0.000 1.185 95 F HN 0.627 nan 8.300 nan 0.000 0.552 96 E N 0.017 120.254 120.200 0.062 0.000 2.265 96 E HA -0.214 4.134 4.350 -0.004 0.000 0.196 96 E C 0.550 177.259 176.600 0.181 0.000 0.996 96 E CA 1.434 57.897 56.400 0.104 0.000 0.832 96 E CB -0.398 29.358 29.700 0.094 0.000 0.756 96 E HN 0.688 nan 8.360 nan 0.000 0.491 97 D N -0.400 120.180 120.400 0.300 0.000 2.358 97 D HA 0.123 4.761 4.640 -0.004 0.000 0.224 97 D C 1.250 177.631 176.300 0.134 0.000 1.123 97 D CA 0.337 54.476 54.000 0.231 0.000 0.833 97 D CB 0.496 41.465 40.800 0.282 0.000 0.946 97 D HN 0.338 nan 8.370 nan 0.000 0.505 98 G N -0.596 108.261 108.800 0.096 0.000 2.213 98 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.236 98 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.236 98 G C 0.722 175.557 174.900 -0.109 0.000 0.991 98 G CA -0.142 44.962 45.100 0.006 0.000 0.629 98 G HN 0.773 nan 8.290 nan 0.000 0.517 99 G N 0.294 108.965 108.800 -0.216 0.000 2.299 99 G HA2 0.467 4.425 3.960 -0.004 0.000 0.256 99 G HA3 0.467 4.425 3.960 -0.004 0.000 0.256 99 G C -0.102 174.560 174.900 -0.397 0.000 1.259 99 G CA 0.215 44.776 45.100 -0.898 0.000 0.943 99 G HN 0.730 nan 8.290 nan 0.000 0.479 100 I N 1.611 121.964 120.570 -0.361 0.000 2.498 100 I HA 0.283 4.450 4.170 -0.004 0.000 0.290 100 I C -0.332 175.765 176.117 -0.033 0.000 1.032 100 I CA -0.649 60.605 61.300 -0.078 0.000 1.073 100 I CB 2.196 40.151 38.000 -0.075 0.000 1.251 100 I HN 0.338 nan 8.210 nan 0.000 0.426 101 C N 6.274 125.609 119.300 0.059 0.000 2.561 101 C HA 0.764 5.221 4.460 -0.004 0.000 0.319 101 C C -0.252 174.629 174.990 -0.181 0.000 1.198 101 C CA -0.580 58.396 59.018 -0.070 0.000 1.665 101 C CB 1.264 28.976 27.740 -0.046 0.000 2.258 101 C HN 0.635 nan 8.230 nan 0.000 0.493 102 I N 0.513 120.930 120.570 -0.254 0.000 2.689 102 I HA 1.003 5.171 4.170 -0.004 0.000 0.299 102 I C -0.272 175.687 176.117 -0.265 0.000 1.059 102 I CA -0.637 60.549 61.300 -0.191 0.000 1.055 102 I CB 1.648 39.594 38.000 -0.091 0.000 1.243 102 I HN 0.779 nan 8.210 nan 0.000 0.425 103 A N 4.435 127.190 122.820 -0.108 0.000 2.587 103 A HA 0.961 5.279 4.320 -0.004 0.000 0.293 103 A C -0.855 176.755 177.584 0.044 0.000 1.087 103 A CA -0.890 51.142 52.037 -0.010 0.000 0.692 103 A CB 1.778 20.867 19.000 0.148 0.000 1.291 103 A HN 0.774 nan 8.150 nan 0.000 0.407 104 R N 0.442 120.842 120.500 -0.166 0.000 2.698 104 R HA 0.549 4.886 4.340 -0.004 0.000 0.275 104 R C -1.707 174.081 176.300 -0.853 0.000 1.001 104 R CA -0.886 54.941 56.100 -0.456 0.000 0.896 104 R CB 2.306 32.465 30.300 -0.235 0.000 1.218 104 R HN 0.714 nan 8.270 nan 0.000 0.462 105 N N 0.922 118.836 118.700 -1.310 0.000 2.310 105 N HA 0.206 4.943 4.740 -0.004 0.000 0.292 105 N C -1.817 173.283 175.510 -0.683 0.000 1.049 105 N CA -0.457 51.977 53.050 -1.028 0.000 0.849 105 N CB 1.790 39.478 38.487 -1.332 0.000 1.532 105 N HN 0.466 nan 8.380 nan 0.000 0.479 106 D N 3.539 123.719 120.400 -0.367 0.000 2.392 106 D HA 0.371 5.009 4.640 -0.004 0.000 0.228 106 D C -0.078 176.133 176.300 -0.147 0.000 1.074 106 D CA -0.085 53.776 54.000 -0.232 0.000 0.838 106 D CB 1.462 42.184 40.800 -0.130 0.000 1.067 106 D HN 0.465 nan 8.370 nan 0.000 0.511 107 I N 2.015 122.482 120.570 -0.172 0.000 2.354 107 I HA 0.232 4.400 4.170 -0.004 0.000 0.292 107 I C 0.804 177.033 176.117 0.187 0.000 0.989 107 I CA -0.406 60.901 61.300 0.012 0.000 1.188 107 I CB 1.685 39.648 38.000 -0.061 0.000 1.342 107 I HN 0.222 nan 8.210 nan 0.000 0.457 108 T N 3.022 117.784 114.554 0.347 0.000 2.858 108 T HA 0.744 5.091 4.350 -0.004 0.000 0.285 108 T C -0.530 174.525 174.700 0.591 0.000 1.052 108 T CA -0.951 61.391 62.100 0.403 0.000 1.009 108 T CB 2.534 71.543 68.868 0.234 0.000 1.241 108 T HN 0.546 nan 8.240 nan 0.000 0.542 109 M N 0.458 120.340 119.600 0.470 0.000 2.421 109 M HA 0.474 4.952 4.480 -0.004 0.000 0.287 109 M C -2.190 174.251 176.300 0.234 0.000 1.183 109 M CA -0.350 55.143 55.300 0.322 0.000 0.916 109 M CB 2.426 35.168 32.600 0.237 0.000 1.701 109 M HN 0.916 nan 8.290 nan 0.000 0.470 110 E N 2.416 122.747 120.200 0.219 0.000 2.294 110 E HA 0.527 4.875 4.350 -0.004 0.000 0.272 110 E C 0.053 176.700 176.600 0.079 0.000 0.896 110 E CA 0.125 56.617 56.400 0.152 0.000 0.802 110 E CB 1.992 31.793 29.700 0.168 0.000 1.267 110 E HN 1.017 nan 8.360 nan 0.000 0.406 111 G N 4.131 112.939 108.800 0.014 0.000 2.565 111 G HA2 -0.375 3.583 3.960 -0.004 0.000 0.295 111 G HA3 -0.375 3.583 3.960 -0.004 0.000 0.295 111 G C 0.453 175.292 174.900 -0.103 0.000 1.165 111 G CA 0.624 45.710 45.100 -0.023 0.000 0.977 111 G HN 0.732 nan 8.290 nan 0.000 0.546 112 D N 0.774 121.111 120.400 -0.106 0.000 2.358 112 D HA 0.314 4.951 4.640 -0.004 0.000 0.224 112 D C 0.654 176.796 176.300 -0.263 0.000 1.123 112 D CA 0.966 54.864 54.000 -0.170 0.000 0.833 112 D CB -0.063 40.687 40.800 -0.082 0.000 0.946 112 D HN 0.464 nan 8.370 nan 0.000 0.505 113 T N 0.574 114.950 114.554 -0.297 0.000 2.812 113 T HA 0.401 4.749 4.350 -0.004 0.000 0.282 113 T C -0.650 173.751 174.700 -0.498 0.000 0.990 113 T CA -0.573 61.303 62.100 -0.372 0.000 0.960 113 T CB 0.916 69.567 68.868 -0.361 0.000 0.948 113 T HN -0.130 nan 8.240 nan 0.000 0.438 114 F N 2.456 122.274 119.950 -0.220 0.000 2.404 114 F HA 0.478 5.003 4.527 -0.004 0.000 0.345 114 F C -0.062 175.578 175.800 -0.266 0.000 1.110 114 F CA -0.887 57.042 58.000 -0.119 0.000 1.130 114 F CB 0.572 39.566 39.000 -0.010 0.000 1.129 114 F HN 0.497 nan 8.300 nan 0.000 0.500 115 Y N 2.237 122.708 120.300 0.285 0.000 2.341 115 Y HA 0.384 4.932 4.550 -0.004 0.000 0.337 115 Y C 0.114 176.114 175.900 0.166 0.000 1.014 115 Y CA -0.805 57.406 58.100 0.184 0.000 1.111 115 Y CB 1.158 39.692 38.460 0.124 0.000 1.194 115 Y HN 0.467 nan 8.280 nan 0.000 0.462 116 N N 3.433 122.278 118.700 0.242 0.000 2.399 116 N HA 0.184 4.922 4.740 -0.004 0.000 0.284 116 N C -1.327 174.244 175.510 0.103 0.000 1.025 116 N CA -0.813 52.322 53.050 0.141 0.000 0.885 116 N CB 2.387 40.959 38.487 0.141 0.000 1.339 116 N HN 0.530 nan 8.380 nan 0.000 0.487 117 K N 2.949 123.365 120.400 0.027 0.000 2.347 117 K HA 0.345 4.663 4.320 -0.004 0.000 0.262 117 K C -1.202 175.355 176.600 -0.072 0.000 1.052 117 K CA -0.410 55.880 56.287 0.004 0.000 0.946 117 K CB 0.667 33.166 32.500 -0.002 0.000 1.220 117 K HN 0.216 nan 8.250 nan 0.000 0.450 118 V N 4.411 124.301 119.914 -0.040 0.000 2.581 118 V HA 0.549 4.666 4.120 -0.004 0.000 0.303 118 V C -0.211 175.851 176.094 -0.055 0.000 1.041 118 V CA -1.001 61.241 62.300 -0.096 0.000 0.907 118 V CB 1.628 33.428 31.823 -0.038 0.000 0.994 118 V HN 0.669 nan 8.190 nan 0.000 0.442 119 R N 2.761 123.220 120.500 -0.068 0.000 2.621 119 R HA 0.597 4.935 4.340 -0.004 0.000 0.292 119 R C -1.619 174.703 176.300 0.036 0.000 0.969 119 R CA -0.626 55.462 56.100 -0.021 0.000 0.887 119 R CB 2.140 32.462 30.300 0.037 0.000 1.180 119 R HN 0.665 nan 8.270 nan 0.000 0.450 120 F N 3.004 122.801 119.950 -0.254 0.000 2.579 120 F HA 0.404 4.929 4.527 -0.002 0.000 0.325 120 F C -0.873 174.697 175.800 -0.382 0.000 1.162 120 F CA -0.425 57.482 58.000 -0.156 0.000 0.946 120 F CB 1.137 40.130 39.000 -0.012 0.000 1.211 120 F HN 0.405 nan 8.300 nan 0.000 0.447 121 H N 3.748 122.744 119.070 -0.124 0.000 2.609 121 H HA 0.650 5.205 4.556 -0.003 0.000 0.344 121 H C -0.340 174.947 175.328 -0.068 0.000 1.040 121 H CA -0.922 55.116 56.048 -0.016 0.000 1.216 121 H CB 1.978 31.711 29.762 -0.048 0.000 1.529 121 H HN 0.834 nan 8.280 nan 0.000 0.519 122 G N 1.409 110.327 108.800 0.197 0.000 2.638 122 G HA2 0.552 4.510 3.960 -0.004 0.000 0.302 122 G HA3 0.552 4.510 3.960 -0.004 0.000 0.302 122 G C -0.685 174.312 174.900 0.162 0.000 1.365 122 G CA -0.589 44.631 45.100 0.201 0.000 0.987 122 G HN 0.497 nan 8.290 nan 0.000 0.495 123 V N -0.794 119.130 119.914 0.016 0.000 3.130 123 V HA 0.753 4.871 4.120 -0.004 0.000 0.310 123 V C 0.305 176.299 176.094 -0.165 0.000 1.158 123 V CA -1.087 61.209 62.300 -0.008 0.000 1.029 123 V CB 1.840 33.661 31.823 -0.004 0.000 1.057 123 V HN 0.794 nan 8.190 nan 0.000 0.436 124 N N -0.957 117.702 118.700 -0.068 0.000 2.782 124 N HA -0.183 4.555 4.740 -0.004 0.000 0.251 124 N C -0.638 174.792 175.510 -0.133 0.000 1.101 124 N CA 1.130 54.127 53.050 -0.089 0.000 0.764 124 N CB -1.707 36.719 38.487 -0.103 0.000 1.122 124 N HN 0.747 nan 8.380 nan 0.000 0.561 125 F N 2.031 121.994 119.950 0.022 0.000 2.506 125 F HA 0.213 4.740 4.527 -0.001 0.000 0.371 125 F C -1.237 174.563 175.800 0.000 0.000 1.078 125 F CA -1.531 56.468 58.000 -0.001 0.000 1.195 125 F CB 0.194 39.165 39.000 -0.049 0.000 1.099 125 F HN -0.080 nan 8.300 nan 0.000 0.548 126 P HA 0.095 nan 4.420 nan 0.000 0.271 126 P C 0.150 177.492 177.300 0.069 0.000 1.216 126 P CA -0.103 63.053 63.100 0.094 0.000 0.776 126 P CB 1.148 32.888 31.700 0.067 0.000 0.881 127 A N 4.130 126.978 122.820 0.047 0.000 1.986 127 A HA -0.227 4.091 4.320 -0.004 0.000 0.220 127 A C 1.611 179.191 177.584 -0.006 0.000 1.171 127 A CA 1.827 53.877 52.037 0.022 0.000 0.640 127 A CB -1.105 17.907 19.000 0.021 0.000 0.811 127 A HN 0.728 nan 8.150 nan 0.000 0.451 128 N N 0.121 118.817 118.700 -0.006 0.000 2.398 128 N HA 0.091 4.829 4.740 -0.004 0.000 0.188 128 N C 0.785 176.265 175.510 -0.050 0.000 1.122 128 N CA 0.741 53.776 53.050 -0.025 0.000 0.866 128 N CB -0.331 38.149 38.487 -0.013 0.000 0.970 128 N HN 0.315 nan 8.380 nan 0.000 0.462 129 G N 1.651 110.419 108.800 -0.052 0.000 2.562 129 G HA2 0.291 4.249 3.960 -0.004 0.000 0.275 129 G HA3 0.291 4.249 3.960 -0.004 0.000 0.275 129 G C -1.389 173.386 174.900 -0.209 0.000 1.196 129 G CA -1.146 43.886 45.100 -0.114 0.000 0.908 129 G HN -0.057 nan 8.290 nan 0.000 0.524 130 P HA -0.107 nan 4.420 nan 0.000 0.219 130 P C 1.828 178.910 177.300 -0.364 0.000 1.146 130 P CA 0.642 63.501 63.100 -0.402 0.000 0.808 130 P CB 0.167 31.487 31.700 -0.633 0.000 0.779 131 V N -0.273 119.406 119.914 -0.392 0.000 2.302 131 V HA -0.162 3.956 4.120 -0.004 0.000 0.243 131 V C 2.607 178.520 176.094 -0.302 0.000 1.036 131 V CA 1.647 63.692 62.300 -0.425 0.000 1.020 131 V CB -1.072 30.283 31.823 -0.780 0.000 0.657 131 V HN 0.009 nan 8.190 nan 0.000 0.453 132 M N -0.532 118.938 119.600 -0.217 0.000 2.319 132 M HA -0.043 4.435 4.480 -0.004 0.000 0.265 132 M C 2.048 178.273 176.300 -0.125 0.000 1.068 132 M CA 1.235 56.460 55.300 -0.125 0.000 1.118 132 M CB -1.122 31.450 32.600 -0.046 0.000 1.395 132 M HN 0.309 nan 8.290 nan 0.000 0.435 133 Q N 0.911 120.625 119.800 -0.143 0.000 2.435 133 Q HA 0.032 4.370 4.340 -0.004 0.000 0.207 133 Q C 0.086 175.995 176.000 -0.151 0.000 0.956 133 Q CA 0.228 55.953 55.803 -0.130 0.000 0.917 133 Q CB 0.000 28.663 28.738 -0.125 0.000 0.997 133 Q HN 0.486 nan 8.270 nan 0.000 0.497 134 K N 0.473 120.756 120.400 -0.195 0.000 3.244 134 K HA -0.201 4.116 4.320 -0.004 0.000 0.270 134 K C 0.061 176.550 176.600 -0.185 0.000 1.016 134 K CA 0.468 56.623 56.287 -0.219 0.000 0.754 134 K CB -1.034 31.334 32.500 -0.219 0.000 1.326 134 K HN 0.150 nan 8.250 nan 0.000 0.465 135 K N 0.349 120.633 120.400 -0.194 0.000 2.399 135 K HA 0.005 4.322 4.320 -0.004 0.000 0.204 135 K C 0.615 177.113 176.600 -0.169 0.000 1.023 135 K CA 0.368 56.557 56.287 -0.163 0.000 1.127 135 K CB 0.667 33.071 32.500 -0.160 0.000 0.856 135 K HN 0.465 nan 8.250 nan 0.000 0.514 136 T N -1.970 112.466 114.554 -0.197 0.000 2.910 136 T HA 0.268 4.616 4.350 -0.004 0.000 0.293 136 T C 1.023 175.639 174.700 -0.142 0.000 1.015 136 T CA -0.527 61.459 62.100 -0.189 0.000 1.094 136 T CB 1.099 69.823 68.868 -0.239 0.000 0.968 136 T HN -0.017 nan 8.240 nan 0.000 0.521 137 L N 1.076 122.230 121.223 -0.114 0.000 2.445 137 L HA 0.411 4.749 4.340 -0.004 0.000 0.207 137 L C 0.861 177.720 176.870 -0.018 0.000 1.053 137 L CA 0.038 54.847 54.840 -0.050 0.000 0.841 137 L CB -0.026 42.011 42.059 -0.036 0.000 1.074 137 L HN 0.868 nan 8.230 nan 0.000 0.479 138 K N -1.703 118.668 120.400 -0.049 0.000 2.703 138 K HA 0.146 4.463 4.320 -0.004 0.000 0.285 138 K C -2.110 174.491 176.600 0.002 0.000 1.014 138 K CA -0.794 55.506 56.287 0.023 0.000 0.858 138 K CB 0.204 32.774 32.500 0.116 0.000 1.467 138 K HN -0.198 nan 8.250 nan 0.000 0.383 139 W N 2.452 123.850 121.300 0.164 0.000 2.304 139 W HA 0.171 4.828 4.660 -0.005 0.000 0.313 139 W C 0.423 177.031 176.519 0.148 0.000 1.323 139 W CA -0.121 57.327 57.345 0.171 0.000 1.223 139 W CB 0.730 30.304 29.460 0.191 0.000 1.237 139 W HN 0.298 nan 8.180 nan 0.000 0.535 140 E N 4.829 125.266 120.200 0.394 0.000 2.390 140 E HA 0.079 4.427 4.350 -0.004 0.000 0.261 140 E C -1.899 174.807 176.600 0.177 0.000 1.076 140 E CA -1.525 55.030 56.400 0.258 0.000 0.905 140 E CB -0.107 29.729 29.700 0.226 0.000 0.984 140 E HN 0.084 nan 8.360 nan 0.000 0.427 141 P HA 0.017 nan 4.420 nan 0.000 0.268 141 P C -0.404 176.828 177.300 -0.113 0.000 1.205 141 P CA 0.174 63.259 63.100 -0.025 0.000 0.771 141 P CB 0.946 32.644 31.700 -0.004 0.000 0.858 142 S N 0.594 116.104 115.700 -0.317 0.000 2.720 142 S HA 0.665 5.133 4.470 -0.004 0.000 0.287 142 S C -1.204 173.217 174.600 -0.298 0.000 1.168 142 S CA -0.435 57.596 58.200 -0.280 0.000 0.832 142 S CB 1.336 64.389 63.200 -0.245 0.000 1.166 142 S HN 0.399 nan 8.310 nan 0.000 0.493 143 T N 1.756 116.214 114.554 -0.161 0.000 2.840 143 T HA 0.403 4.751 4.350 -0.004 0.000 0.287 143 T C -1.024 173.631 174.700 -0.074 0.000 0.991 143 T CA -0.491 61.560 62.100 -0.083 0.000 0.964 143 T CB 1.353 70.213 68.868 -0.013 0.000 0.954 143 T HN 0.561 nan 8.240 nan 0.000 0.438 144 E N 3.080 123.244 120.200 -0.060 0.000 2.249 144 E HA 0.301 4.648 4.350 -0.004 0.000 0.280 144 E C -0.266 176.253 176.600 -0.135 0.000 1.016 144 E CA -0.853 55.510 56.400 -0.062 0.000 0.830 144 E CB 0.703 30.390 29.700 -0.022 0.000 1.081 144 E HN 0.547 nan 8.360 nan 0.000 0.395 145 K N 5.486 125.817 120.400 -0.115 0.000 2.240 145 K HA 0.283 4.601 4.320 -0.004 0.000 0.271 145 K C -0.722 175.775 176.600 -0.171 0.000 1.018 145 K CA -0.669 55.487 56.287 -0.218 0.000 0.874 145 K CB 1.039 33.471 32.500 -0.113 0.000 1.098 145 K HN 0.417 nan 8.250 nan 0.000 0.458 146 M N 5.213 124.532 119.600 -0.469 0.000 2.149 146 M HA 0.300 4.777 4.480 -0.004 0.000 0.342 146 M C -1.105 175.059 176.300 -0.226 0.000 1.068 146 M CA -0.660 54.403 55.300 -0.394 0.000 0.991 146 M CB 0.477 32.578 32.600 -0.833 0.000 1.596 146 M HN 0.785 nan 8.290 nan 0.000 0.439 147 Y N 0.145 120.333 120.300 -0.187 0.000 2.638 147 Y HA 0.745 5.292 4.550 -0.005 0.000 0.335 147 Y C -1.169 174.714 175.900 -0.028 0.000 1.155 147 Y CA -1.511 56.565 58.100 -0.040 0.000 1.046 147 Y CB 0.681 39.209 38.460 0.114 0.000 1.303 147 Y HN 0.201 nan 8.280 nan 0.000 0.460 148 V N 3.104 122.999 119.914 -0.032 0.000 2.530 148 V HA 0.468 4.586 4.120 -0.004 0.000 0.282 148 V C -0.146 175.898 176.094 -0.083 0.000 1.048 148 V CA -0.294 61.936 62.300 -0.117 0.000 0.997 148 V CB 0.918 32.719 31.823 -0.037 0.000 0.987 148 V HN 0.792 nan 8.190 nan 0.000 0.477 149 R N 3.599 123.994 120.500 -0.175 0.000 2.515 149 R HA 0.337 4.675 4.340 -0.004 0.000 0.291 149 R C -0.423 175.842 176.300 -0.057 0.000 1.046 149 R CA -0.520 55.537 56.100 -0.071 0.000 0.914 149 R CB 0.948 31.178 30.300 -0.117 0.000 1.191 149 R HN 0.750 nan 8.270 nan 0.000 0.435 150 D N 3.333 123.725 120.400 -0.013 0.000 2.686 150 D HA -0.185 4.453 4.640 -0.004 0.000 0.235 150 D C 0.778 177.064 176.300 -0.024 0.000 1.160 150 D CA 2.370 56.362 54.000 -0.013 0.000 0.645 150 D CB -0.898 39.895 40.800 -0.012 0.000 1.039 150 D HN 1.060 nan 8.370 nan 0.000 0.423 151 G N -2.096 106.688 108.800 -0.027 0.000 2.184 151 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.264 151 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.264 151 G C 0.346 175.215 174.900 -0.052 0.000 0.975 151 G CA 0.350 45.432 45.100 -0.030 0.000 0.642 151 G HN 0.875 nan 8.290 nan 0.000 0.536 152 V N 0.996 120.862 119.914 -0.080 0.000 2.604 152 V HA 0.645 4.763 4.120 -0.004 0.000 0.305 152 V C 0.422 176.409 176.094 -0.177 0.000 1.043 152 V CA -0.998 61.243 62.300 -0.100 0.000 0.888 152 V CB 1.793 33.584 31.823 -0.053 0.000 0.995 152 V HN 0.446 nan 8.190 nan 0.000 0.429 153 L N 5.091 126.161 121.223 -0.255 0.000 2.513 153 L HA 0.340 4.678 4.340 -0.004 0.000 0.272 153 L C 0.222 177.046 176.870 -0.077 0.000 1.187 153 L CA 1.417 56.087 54.840 -0.283 0.000 0.895 153 L CB 0.409 42.120 42.059 -0.581 0.000 1.147 153 L HN 0.828 nan 8.230 nan 0.000 0.483 154 T N 4.090 118.523 114.554 -0.202 0.000 2.886 154 T HA 0.706 5.053 4.350 -0.004 0.000 0.292 154 T C -0.116 174.500 174.700 -0.140 0.000 1.012 154 T CA -0.311 61.653 62.100 -0.227 0.000 0.982 154 T CB 1.616 70.168 68.868 -0.528 0.000 1.018 154 T HN 0.831 nan 8.240 nan 0.000 0.451 155 G N 1.693 110.519 108.800 0.043 0.000 2.487 155 G HA2 0.587 4.545 3.960 -0.004 0.000 0.314 155 G HA3 0.587 4.545 3.960 -0.004 0.000 0.314 155 G C -1.343 173.574 174.900 0.028 0.000 1.267 155 G CA -0.566 44.587 45.100 0.089 0.000 0.937 155 G HN 0.530 nan 8.290 nan 0.000 0.481 156 D N 1.241 121.694 120.400 0.088 0.000 2.278 156 D HA 0.578 5.216 4.640 -0.004 0.000 0.245 156 D C -0.554 175.752 176.300 0.010 0.000 1.052 156 D CA -0.025 54.016 54.000 0.068 0.000 0.834 156 D CB 2.544 43.444 40.800 0.167 0.000 1.194 156 D HN 0.350 nan 8.370 nan 0.000 0.481 157 I N 0.620 121.171 120.570 -0.030 0.000 2.692 157 I HA 0.232 4.400 4.170 -0.004 0.000 0.293 157 I C -1.008 175.074 176.117 -0.058 0.000 1.200 157 I CA -0.483 60.789 61.300 -0.048 0.000 1.036 157 I CB 1.909 39.873 38.000 -0.060 0.000 1.258 157 I HN 0.170 nan 8.210 nan 0.000 0.421 158 T N 7.356 121.884 114.554 -0.044 0.000 2.738 158 T HA 0.508 4.856 4.350 -0.004 0.000 0.298 158 T C -0.092 174.597 174.700 -0.018 0.000 0.962 158 T CA -0.461 61.618 62.100 -0.035 0.000 0.972 158 T CB 0.556 69.411 68.868 -0.021 0.000 0.928 158 T HN 0.413 nan 8.240 nan 0.000 0.474 159 M N 2.232 121.835 119.600 0.005 0.000 2.654 159 M HA 0.760 5.238 4.480 -0.004 0.000 0.310 159 M C -0.257 176.194 176.300 0.252 0.000 1.211 159 M CA -1.035 54.328 55.300 0.105 0.000 0.947 159 M CB 2.039 34.648 32.600 0.014 0.000 1.647 159 M HN 0.684 nan 8.290 nan 0.000 0.481 160 A N 2.087 125.142 122.820 0.392 0.000 2.408 160 A HA 0.720 5.038 4.320 -0.004 0.000 0.295 160 A C -1.345 176.479 177.584 0.399 0.000 1.040 160 A CA -0.680 51.569 52.037 0.354 0.000 0.707 160 A CB 1.051 20.193 19.000 0.237 0.000 1.235 160 A HN 0.814 nan 8.150 nan 0.000 0.418 161 L N 2.506 123.837 121.223 0.180 0.000 2.290 161 L HA 0.320 4.658 4.340 -0.004 0.000 0.284 161 L C 0.013 176.915 176.870 0.054 0.000 1.078 161 L CA -0.738 54.078 54.840 -0.039 0.000 0.815 161 L CB 1.163 43.072 42.059 -0.250 0.000 1.162 161 L HN 0.724 nan 8.230 nan 0.000 0.435 162 L N 5.172 126.381 121.223 -0.024 0.000 2.462 162 L HA 0.198 4.536 4.340 -0.004 0.000 0.272 162 L C -0.330 176.419 176.870 -0.201 0.000 1.166 162 L CA 0.751 55.432 54.840 -0.265 0.000 0.880 162 L CB 0.136 42.116 42.059 -0.132 0.000 1.142 162 L HN 0.389 nan 8.230 nan 0.000 0.473 163 L N 4.150 125.230 121.223 -0.238 0.000 2.352 163 L HA 0.415 4.753 4.340 -0.004 0.000 0.269 163 L C 0.482 177.272 176.870 -0.134 0.000 1.034 163 L CA -1.014 53.730 54.840 -0.160 0.000 0.806 163 L CB 1.057 43.034 42.059 -0.138 0.000 1.244 163 L HN 0.586 nan 8.230 nan 0.000 0.447 164 E N 0.834 120.971 120.200 -0.105 0.000 2.502 164 E HA 0.073 4.420 4.350 -0.004 0.000 0.261 164 E C 0.824 177.383 176.600 -0.069 0.000 0.974 164 E CA 0.950 57.305 56.400 -0.076 0.000 0.936 164 E CB 0.245 29.904 29.700 -0.067 0.000 0.926 164 E HN 0.877 nan 8.360 nan 0.000 0.459 165 G N 3.595 112.364 108.800 -0.050 0.000 2.159 165 G HA2 -0.404 3.553 3.960 -0.004 0.000 0.256 165 G HA3 -0.404 3.553 3.960 -0.004 0.000 0.256 165 G C 0.347 175.224 174.900 -0.039 0.000 0.977 165 G CA 0.221 45.299 45.100 -0.037 0.000 0.652 165 G HN 0.825 nan 8.290 nan 0.000 0.531 166 N N -1.589 117.072 118.700 -0.066 0.000 2.741 166 N HA -0.108 4.630 4.740 -0.004 0.000 0.250 166 N C 0.659 176.115 175.510 -0.089 0.000 1.115 166 N CA 1.182 54.181 53.050 -0.084 0.000 0.724 166 N CB -1.226 37.250 38.487 -0.018 0.000 1.090 166 N HN 1.814 nan 8.380 nan 0.000 0.558 167 A N -0.405 122.356 122.820 -0.099 0.000 2.304 167 A HA 0.606 4.924 4.320 -0.004 0.000 0.271 167 A C 0.107 177.583 177.584 -0.179 0.000 1.091 167 A CA 0.031 52.042 52.037 -0.043 0.000 0.812 167 A CB 0.432 19.425 19.000 -0.010 0.000 1.056 167 A HN 0.391 nan 8.150 nan 0.000 0.489 168 H N -1.486 117.633 119.070 0.080 0.000 2.616 168 H HA 0.584 5.137 4.556 -0.004 0.000 0.353 168 H C -1.567 173.880 175.328 0.199 0.000 1.170 168 H CA 0.112 56.231 56.048 0.117 0.000 1.212 168 H CB 1.524 31.345 29.762 0.098 0.000 1.653 168 H HN 0.605 nan 8.280 nan 0.000 0.537 169 Y N 1.823 122.225 120.300 0.169 0.000 2.322 169 Y HA 0.314 4.861 4.550 -0.004 0.000 0.324 169 Y C -1.015 175.012 175.900 0.211 0.000 1.027 169 Y CA -1.361 56.826 58.100 0.145 0.000 1.179 169 Y CB 0.638 39.144 38.460 0.077 0.000 1.136 169 Y HN 0.724 nan 8.280 nan 0.000 0.449 170 R N 4.011 124.500 120.500 -0.018 0.000 2.457 170 R HA 0.745 5.083 4.340 -0.004 0.000 0.284 170 R C -1.432 174.765 176.300 -0.170 0.000 1.024 170 R CA -0.463 55.617 56.100 -0.033 0.000 1.025 170 R CB 1.243 31.558 30.300 0.025 0.000 1.063 170 R HN 0.657 nan 8.270 nan 0.000 0.493 171 C N 2.772 122.012 119.300 -0.101 0.000 2.481 171 C HA 0.506 4.964 4.460 -0.004 0.000 0.324 171 C C -1.486 173.383 174.990 -0.202 0.000 1.170 171 C CA -0.640 58.201 59.018 -0.295 0.000 1.361 171 C CB 1.039 28.536 27.740 -0.406 0.000 1.977 171 C HN 0.908 nan 8.230 nan 0.000 0.459 172 D N 3.379 123.645 120.400 -0.222 0.000 2.233 172 D HA 0.431 5.069 4.640 -0.004 0.000 0.240 172 D C -0.563 175.626 176.300 -0.185 0.000 1.074 172 D CA 0.491 54.399 54.000 -0.154 0.000 0.838 172 D CB 2.072 42.811 40.800 -0.102 0.000 1.124 172 D HN 0.590 nan 8.370 nan 0.000 0.475 173 S N 2.381 117.986 115.700 -0.159 0.000 2.521 173 S HA 0.546 5.014 4.470 -0.004 0.000 0.295 173 S C -0.703 173.822 174.600 -0.124 0.000 1.098 173 S CA -0.887 57.211 58.200 -0.169 0.000 0.999 173 S CB 1.390 64.461 63.200 -0.214 0.000 1.034 173 S HN 0.452 nan 8.310 nan 0.000 0.483 174 R N 2.758 123.186 120.500 -0.120 0.000 2.480 174 R HA 0.608 4.945 4.340 -0.004 0.000 0.306 174 R C -1.329 174.879 176.300 -0.154 0.000 0.958 174 R CA -0.327 55.711 56.100 -0.104 0.000 0.861 174 R CB 1.497 31.757 30.300 -0.066 0.000 1.171 174 R HN 0.618 nan 8.270 nan 0.000 0.445 175 T N 2.896 117.322 114.554 -0.213 0.000 2.829 175 T HA 0.338 4.686 4.350 -0.004 0.000 0.280 175 T C -0.579 173.890 174.700 -0.384 0.000 0.999 175 T CA -0.644 61.233 62.100 -0.372 0.000 0.983 175 T CB 1.658 70.118 68.868 -0.680 0.000 0.968 175 T HN 0.681 nan 8.240 nan 0.000 0.446 176 T N 0.729 115.101 114.554 -0.302 0.000 2.824 176 T HA 0.669 5.016 4.350 -0.004 0.000 0.280 176 T C -1.118 173.486 174.700 -0.159 0.000 0.995 176 T CA -0.746 61.240 62.100 -0.189 0.000 1.009 176 T CB 0.499 69.324 68.868 -0.071 0.000 0.955 176 T HN 0.443 nan 8.240 nan 0.000 0.452 177 Y N 1.078 121.474 120.300 0.161 0.000 2.352 177 Y HA 0.592 5.141 4.550 -0.003 0.000 0.339 177 Y C 0.501 176.572 175.900 0.285 0.000 0.992 177 Y CA -1.030 57.279 58.100 0.349 0.000 1.100 177 Y CB 2.113 40.813 38.460 0.400 0.000 1.192 177 Y HN 0.549 nan 8.280 nan 0.000 0.458 178 K N 2.407 123.125 120.400 0.531 0.000 2.640 178 K HA 0.659 4.976 4.320 -0.004 0.000 0.245 178 K C -0.795 176.016 176.600 0.352 0.000 0.962 178 K CA -0.647 55.858 56.287 0.364 0.000 0.896 178 K CB 1.637 34.257 32.500 0.200 0.000 1.147 178 K HN 0.791 nan 8.250 nan 0.000 0.445 179 A N 2.653 125.646 122.820 0.289 0.000 2.498 179 A HA 0.062 4.380 4.320 -0.004 0.000 0.239 179 A C 0.902 178.499 177.584 0.021 0.000 1.068 179 A CA 0.087 52.140 52.037 0.027 0.000 0.766 179 A CB 0.358 19.192 19.000 -0.277 0.000 1.003 179 A HN 0.634 nan 8.150 nan 0.000 0.497 180 K N 0.955 121.337 120.400 -0.031 0.000 2.103 180 K HA -0.034 4.283 4.320 -0.004 0.000 0.204 180 K C 0.824 177.401 176.600 -0.037 0.000 1.052 180 K CA 0.949 57.218 56.287 -0.030 0.000 0.945 180 K CB -0.161 32.310 32.500 -0.048 0.000 0.722 180 K HN 0.867 nan 8.250 nan 0.000 0.443 181 E N 1.653 121.813 120.200 -0.067 0.000 2.301 181 E HA 0.040 4.387 4.350 -0.004 0.000 0.275 181 E C -0.515 176.058 176.600 -0.045 0.000 1.030 181 E CA -0.518 55.848 56.400 -0.057 0.000 0.852 181 E CB 0.734 30.389 29.700 -0.075 0.000 1.060 181 E HN -0.180 nan 8.360 nan 0.000 0.401 182 K N 1.457 121.840 120.400 -0.028 0.000 2.355 182 K HA 0.142 4.460 4.320 -0.004 0.000 0.270 182 K C 0.548 177.134 176.600 -0.024 0.000 1.003 182 K CA 0.718 56.995 56.287 -0.016 0.000 0.957 182 K CB 0.714 33.208 32.500 -0.010 0.000 0.939 182 K HN 0.859 nan 8.250 nan 0.000 0.482 183 G N 0.547 109.339 108.800 -0.013 0.000 2.198 183 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.257 183 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.257 183 G C -0.064 174.816 174.900 -0.033 0.000 1.042 183 G CA 0.037 45.128 45.100 -0.015 0.000 0.791 183 G HN 0.323 nan 8.290 nan 0.000 0.502 184 V N 0.829 120.715 119.914 -0.048 0.000 2.488 184 V HA 0.306 4.424 4.120 -0.004 0.000 0.277 184 V C 1.052 177.156 176.094 0.016 0.000 1.046 184 V CA -0.314 61.921 62.300 -0.108 0.000 0.986 184 V CB 1.607 33.230 31.823 -0.332 0.000 0.989 184 V HN 0.443 nan 8.190 nan 0.000 0.475 185 K N 5.527 125.924 120.400 -0.005 0.000 2.349 185 K HA 0.320 4.638 4.320 -0.004 0.000 0.288 185 K C -0.567 176.098 176.600 0.108 0.000 1.058 185 K CA -0.464 55.844 56.287 0.034 0.000 0.953 185 K CB 0.352 32.847 32.500 -0.009 0.000 0.997 185 K HN 0.576 nan 8.250 nan 0.000 0.477 186 L N 7.311 128.577 121.223 0.072 0.000 2.380 186 L HA 0.243 4.581 4.340 -0.004 0.000 0.273 186 L C -1.567 175.280 176.870 -0.039 0.000 1.138 186 L CA -1.708 53.115 54.840 -0.027 0.000 0.832 186 L CB 0.539 42.542 42.059 -0.093 0.000 1.124 186 L HN 0.673 nan 8.230 nan 0.000 0.454 187 P HA 0.214 nan 4.420 nan 0.000 0.276 187 P C -0.208 177.121 177.300 0.049 0.000 1.261 187 P CA -0.412 62.676 63.100 -0.020 0.000 0.800 187 P CB 0.865 32.552 31.700 -0.021 0.000 1.066 188 G N -0.694 108.164 108.800 0.097 0.000 2.557 188 G HA2 0.242 4.200 3.960 -0.004 0.000 0.292 188 G HA3 0.242 4.200 3.960 -0.004 0.000 0.292 188 G C -1.074 173.993 174.900 0.278 0.000 1.237 188 G CA -0.681 44.515 45.100 0.160 0.000 0.978 188 G HN 0.532 nan 8.290 nan 0.000 0.498 189 Y N 1.931 122.319 120.300 0.147 0.000 2.712 189 Y HA 0.315 4.862 4.550 -0.005 0.000 0.333 189 Y C 0.833 176.843 175.900 0.183 0.000 1.225 189 Y CA 0.616 58.797 58.100 0.136 0.000 1.499 189 Y CB 0.180 38.682 38.460 0.070 0.000 1.288 189 Y HN 0.758 nan 8.280 nan 0.000 0.575 190 H N 4.564 123.358 119.070 -0.460 0.000 2.932 190 H HA 0.477 5.031 4.556 -0.003 0.000 0.307 190 H C -2.128 172.885 175.328 -0.526 0.000 1.391 190 H CA -1.247 54.603 56.048 -0.329 0.000 1.130 190 H CB 0.660 30.338 29.762 -0.140 0.000 1.836 190 H HN 0.697 nan 8.280 nan 0.000 0.522 191 L N 1.028 121.995 121.223 -0.426 0.000 2.342 191 L HA 0.597 4.935 4.340 -0.004 0.000 0.271 191 L C -0.531 176.137 176.870 -0.337 0.000 1.008 191 L CA -1.342 53.199 54.840 -0.497 0.000 0.818 191 L CB 2.323 44.005 42.059 -0.628 0.000 1.296 191 L HN 0.328 nan 8.230 nan 0.000 0.427 192 V N 1.028 120.824 119.914 -0.196 0.000 2.349 192 V HA 0.255 4.372 4.120 -0.004 0.000 0.284 192 V C -0.793 175.309 176.094 0.013 0.000 1.014 192 V CA -0.756 61.505 62.300 -0.065 0.000 0.826 192 V CB 1.463 33.249 31.823 -0.062 0.000 1.009 192 V HN 0.602 nan 8.190 nan 0.000 0.431 193 D N 4.487 124.936 120.400 0.082 0.000 2.389 193 D HA 0.353 4.991 4.640 -0.004 0.000 0.247 193 D C 0.067 176.362 176.300 -0.008 0.000 1.128 193 D CA 0.476 54.482 54.000 0.011 0.000 0.884 193 D CB 0.514 41.296 40.800 -0.030 0.000 1.194 193 D HN 0.833 nan 8.370 nan 0.000 0.441 194 H N -0.820 118.204 119.070 -0.076 0.000 3.016 194 H HA 0.606 5.159 4.556 -0.004 0.000 0.362 194 H C -1.546 173.758 175.328 -0.040 0.000 1.233 194 H CA -1.032 54.964 56.048 -0.087 0.000 1.124 194 H CB 1.239 30.943 29.762 -0.097 0.000 1.850 194 H HN 0.434 nan 8.280 nan 0.000 0.549 195 C N 3.593 123.007 119.300 0.190 0.000 2.609 195 C HA 0.713 5.171 4.460 -0.004 0.000 0.313 195 C C -0.708 174.442 174.990 0.265 0.000 1.175 195 C CA -0.461 58.681 59.018 0.207 0.000 1.434 195 C CB 0.382 28.224 27.740 0.169 0.000 2.005 195 C HN 0.780 nan 8.230 nan 0.000 0.471 196 I N 4.175 124.924 120.570 0.298 0.000 2.582 196 I HA 0.654 4.822 4.170 -0.004 0.000 0.292 196 I C -0.947 175.360 176.117 0.317 0.000 1.066 196 I CA 0.046 61.499 61.300 0.254 0.000 1.053 196 I CB 1.602 39.722 38.000 0.200 0.000 1.241 196 I HN 0.858 nan 8.210 nan 0.000 0.421 197 E N 7.235 127.622 120.200 0.312 0.000 2.290 197 E HA 0.408 4.755 4.350 -0.004 0.000 0.274 197 E C -1.537 175.221 176.600 0.263 0.000 0.889 197 E CA -0.717 55.859 56.400 0.295 0.000 0.760 197 E CB 1.941 31.814 29.700 0.289 0.000 1.206 197 E HN 0.606 nan 8.360 nan 0.000 0.419 198 I N 6.274 126.985 120.570 0.235 0.000 2.379 198 I HA 0.032 4.200 4.170 -0.004 0.000 0.290 198 I C 1.177 177.376 176.117 0.137 0.000 1.063 198 I CA 0.063 61.476 61.300 0.189 0.000 1.351 198 I CB 0.652 38.778 38.000 0.210 0.000 1.410 198 I HN 0.658 nan 8.210 nan 0.000 0.505 199 L N 5.070 126.346 121.223 0.088 0.000 2.162 199 L HA 0.034 4.372 4.340 -0.004 0.000 0.205 199 L C 0.815 177.673 176.870 -0.021 0.000 1.086 199 L CA 0.624 55.481 54.840 0.028 0.000 0.778 199 L CB -0.169 41.890 42.059 -0.000 0.000 0.928 199 L HN 0.760 nan 8.230 nan 0.000 0.446 200 S N -1.272 114.402 115.700 -0.043 0.000 2.588 200 S HA 0.594 5.062 4.470 -0.004 0.000 0.269 200 S C -1.131 173.373 174.600 -0.159 0.000 1.157 200 S CA -0.879 57.234 58.200 -0.145 0.000 0.824 200 S CB 2.028 65.134 63.200 -0.157 0.000 1.126 200 S HN 0.371 nan 8.310 nan 0.000 0.464 201 H N -1.514 117.367 119.070 -0.314 0.000 3.068 201 H HA 0.677 5.231 4.556 -0.003 0.000 0.342 201 H C -1.414 173.663 175.328 -0.419 0.000 1.284 201 H CA -0.782 54.983 56.048 -0.473 0.000 1.181 201 H CB 0.246 29.481 29.762 -0.878 0.000 1.898 201 H HN 0.644 nan 8.280 nan 0.000 0.540 202 D N 0.703 120.941 120.400 -0.271 0.000 2.414 202 D HA 0.067 4.705 4.640 -0.004 0.000 0.251 202 D C 1.220 177.437 176.300 -0.137 0.000 1.252 202 D CA -0.756 53.118 54.000 -0.210 0.000 0.999 202 D CB 1.002 41.718 40.800 -0.140 0.000 1.093 202 D HN 0.725 nan 8.370 nan 0.000 0.515 203 K N -0.856 119.489 120.400 -0.091 0.000 2.063 203 K HA -0.173 4.144 4.320 -0.004 0.000 0.208 203 K C 0.295 176.918 176.600 0.037 0.000 1.048 203 K CA 1.440 57.713 56.287 -0.024 0.000 0.928 203 K CB -0.041 32.444 32.500 -0.026 0.000 0.713 203 K HN 0.338 nan 8.250 nan 0.000 0.442 204 D N -0.728 119.684 120.400 0.021 0.000 2.342 204 D HA 0.032 4.670 4.640 -0.004 0.000 0.221 204 D C -0.587 175.795 176.300 0.138 0.000 1.101 204 D CA -0.032 54.012 54.000 0.073 0.000 0.837 204 D CB 0.161 40.970 40.800 0.015 0.000 0.938 204 D HN 0.196 nan 8.370 nan 0.000 0.508 205 Y N -0.048 120.168 120.300 -0.140 0.000 3.825 205 Y HA -0.286 4.262 4.550 -0.003 0.000 0.221 205 Y C 1.359 177.112 175.900 -0.245 0.000 1.195 205 Y CA 0.045 57.968 58.100 -0.295 0.000 1.699 205 Y CB -2.417 35.795 38.460 -0.414 0.000 1.531 205 Y HN 0.120 nan 8.280 nan 0.000 0.640 206 N N 0.516 119.190 118.700 -0.044 0.000 2.396 206 N HA -0.022 4.716 4.740 -0.004 0.000 0.180 206 N C 0.272 175.750 175.510 -0.054 0.000 1.028 206 N CA 1.122 54.161 53.050 -0.018 0.000 0.893 206 N CB 0.165 38.647 38.487 -0.007 0.000 0.967 206 N HN 0.481 nan 8.380 nan 0.000 0.440 207 K N 0.382 120.709 120.400 -0.123 0.000 2.443 207 K HA 0.550 4.868 4.320 -0.004 0.000 0.252 207 K C -1.301 175.162 176.600 -0.229 0.000 0.933 207 K CA -0.466 55.737 56.287 -0.140 0.000 0.792 207 K CB 3.155 35.591 32.500 -0.107 0.000 1.185 207 K HN -0.313 nan 8.250 nan 0.000 0.425 208 V N 2.529 122.294 119.914 -0.249 0.000 2.733 208 V HA 0.330 4.447 4.120 -0.004 0.000 0.306 208 V C -0.924 175.067 176.094 -0.170 0.000 1.084 208 V CA -0.957 61.165 62.300 -0.297 0.000 0.905 208 V CB 2.092 33.542 31.823 -0.622 0.000 1.010 208 V HN 0.645 nan 8.190 nan 0.000 0.424 209 K N 3.783 124.117 120.400 -0.110 0.000 2.265 209 K HA 0.722 5.040 4.320 -0.004 0.000 0.267 209 K C -1.572 175.034 176.600 0.011 0.000 0.994 209 K CA -0.575 55.681 56.287 -0.052 0.000 0.860 209 K CB 1.519 33.991 32.500 -0.047 0.000 1.099 209 K HN 0.517 nan 8.250 nan 0.000 0.448 210 L N 5.041 126.289 121.223 0.042 0.000 2.362 210 L HA 0.504 4.842 4.340 -0.004 0.000 0.271 210 L C -1.792 175.175 176.870 0.161 0.000 1.002 210 L CA -0.653 54.258 54.840 0.118 0.000 0.818 210 L CB 1.444 43.574 42.059 0.118 0.000 1.298 210 L HN 0.669 nan 8.230 nan 0.000 0.420 211 Y N 3.062 123.394 120.300 0.054 0.000 2.442 211 Y HA 0.647 5.195 4.550 -0.004 0.000 0.344 211 Y C -1.133 174.807 175.900 0.067 0.000 0.976 211 Y CA -0.558 57.562 58.100 0.034 0.000 1.040 211 Y CB 1.587 40.067 38.460 0.033 0.000 1.228 211 Y HN 0.764 nan 8.280 nan 0.000 0.451 212 E N 4.195 123.970 120.200 -0.708 0.000 2.340 212 E HA 0.283 4.630 4.350 -0.004 0.000 0.273 212 E C -2.071 174.131 176.600 -0.663 0.000 0.891 212 E CA -0.855 55.229 56.400 -0.527 0.000 0.757 212 E CB 1.604 31.164 29.700 -0.233 0.000 1.231 212 E HN 0.899 nan 8.360 nan 0.000 0.439 213 H N 1.772 120.612 119.070 -0.383 0.000 2.609 213 H HA 0.715 5.269 4.556 -0.004 0.000 0.344 213 H C -1.773 173.542 175.328 -0.020 0.000 1.040 213 H CA -0.725 55.224 56.048 -0.165 0.000 1.216 213 H CB 1.553 31.320 29.762 0.007 0.000 1.529 213 H HN 0.525 nan 8.280 nan 0.000 0.519 214 A N 4.498 127.378 122.820 0.099 0.000 2.414 214 A HA 0.631 4.949 4.320 -0.004 0.000 0.306 214 A C -1.478 176.093 177.584 -0.021 0.000 1.054 214 A CA -0.561 51.475 52.037 -0.002 0.000 0.724 214 A CB 1.863 20.870 19.000 0.011 0.000 1.267 214 A HN 0.415 nan 8.150 nan 0.000 0.418 215 V N 1.137 121.005 119.914 -0.076 0.000 2.668 215 V HA 0.658 4.776 4.120 -0.004 0.000 0.304 215 V C 0.343 176.397 176.094 -0.068 0.000 1.071 215 V CA -0.387 61.871 62.300 -0.069 0.000 0.894 215 V CB 1.528 33.298 31.823 -0.089 0.000 1.008 215 V HN 1.427 nan 8.190 nan 0.000 0.425 216 A N 3.977 126.649 122.820 -0.245 0.000 2.327 216 A HA 0.874 5.191 4.320 -0.004 0.000 0.283 216 A C -0.327 177.228 177.584 -0.047 0.000 1.127 216 A CA 0.064 51.907 52.037 -0.323 0.000 0.810 216 A CB 0.233 18.564 19.000 -1.113 0.000 1.066 216 A HN 1.451 nan 8.150 nan 0.000 0.492 217 H N -2.178 116.833 119.070 -0.099 0.000 3.014 217 H HA 0.554 5.107 4.556 -0.004 0.000 0.337 217 H C 0.065 175.442 175.328 0.081 0.000 1.320 217 H CA -0.141 55.906 56.048 -0.002 0.000 1.128 217 H CB 0.863 30.634 29.762 0.015 0.000 1.862 217 H HN 0.204 nan 8.280 nan 0.000 0.536 218 S N 0.227 116.030 115.700 0.171 0.000 2.501 218 S HA 0.368 4.836 4.470 -0.004 0.000 0.220 218 S C 1.048 175.728 174.600 0.133 0.000 0.997 218 S CA 0.529 58.833 58.200 0.172 0.000 0.919 218 S CB -0.393 62.979 63.200 0.287 0.000 0.778 218 S HN 1.169 nan 8.310 nan 0.000 0.523 219 G N 1.223 110.155 108.800 0.220 0.000 2.828 219 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.463 219 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.463 219 G C -0.564 174.439 174.900 0.171 0.000 1.394 219 G CA -0.867 44.380 45.100 0.245 0.000 0.862 219 G HN 0.334 nan 8.290 nan 0.000 0.540 220 L N 1.554 122.851 121.223 0.124 0.000 2.485 220 L HA 0.312 4.650 4.340 -0.004 0.000 0.275 220 L C -0.524 176.380 176.870 0.056 0.000 1.207 220 L CA -1.079 53.806 54.840 0.075 0.000 0.855 220 L CB -0.416 41.675 42.059 0.052 0.000 1.114 220 L HN 0.679 nan 8.230 nan 0.000 0.485 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.119 63.100 0.031 0.000 0.800 221 P CB 0.000 31.709 31.700 0.016 0.000 0.726