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 1pv2_1_E DATA FIRST_RESID 6 DATA SEQUENCE SKNPQVDIAE DNAFFPSEYS LSQYTSPVSD LDGVXXXXXX RGKHKILVIA DATA SEQUENCE ADERYLPTDN GKLFSTGNHP IETLLPLYHL HAAGFEFEVA TISGLMTKFE DATA SEQUENCE YWAMPHKDEK VMPFFEQHKS LFRNPKKLAD VVASLNADSE YAAIFVPGGH DATA SEQUENCE GALIGLPESQ DVAAALQWAI KNDRFVISLC HGPAAFLALR HGDNPLNGYS DATA SEQUENCE ICAFPDAADK QTPEIGYMPG HLTWYFGEEL KKMGMNIIND DITGRVHKDR DATA SEQUENCE KLLTGDSPFA ANALGKLAAQ EMLAAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.643 174.600 0.072 0.000 1.055 6 S CA 0.000 58.230 58.200 0.051 0.000 1.107 6 S CB 0.000 63.221 63.200 0.035 0.000 0.593 7 K N 2.358 122.759 120.400 0.001 0.000 2.458 7 K HA 0.188 4.508 4.320 -0.000 0.000 0.194 7 K C 0.492 177.086 176.600 -0.011 0.000 1.024 7 K CA -0.015 56.277 56.287 0.008 0.000 1.108 7 K CB -0.078 32.367 32.500 -0.092 0.000 0.846 7 K HN 0.447 nan 8.250 nan 0.000 0.518 8 N N 2.610 121.301 118.700 -0.016 0.000 2.430 8 N HA 0.110 4.850 4.740 -0.000 0.000 0.265 8 N C -2.642 172.843 175.510 -0.042 0.000 1.100 8 N CA -1.680 51.342 53.050 -0.046 0.000 0.961 8 N CB 0.928 39.394 38.487 -0.035 0.000 1.075 8 N HN -0.146 nan 8.380 nan 0.000 0.478 9 P HA -0.049 nan 4.420 nan 0.000 0.262 9 P C -0.825 176.502 177.300 0.045 0.000 1.182 9 P CA 0.449 63.491 63.100 -0.097 0.000 0.761 9 P CB 0.479 31.977 31.700 -0.337 0.000 0.795 10 Q N 1.145 121.030 119.800 0.143 0.000 2.259 10 Q HA 0.357 4.696 4.340 -0.000 0.000 0.249 10 Q C 0.038 176.211 176.000 0.288 0.000 0.914 10 Q CA -0.946 54.989 55.803 0.221 0.000 0.904 10 Q CB 1.354 30.238 28.738 0.243 0.000 1.213 10 Q HN 0.308 nan 8.270 nan 0.000 0.428 11 V N 1.398 121.444 119.914 0.220 0.000 2.686 11 V HA 0.132 4.252 4.120 -0.000 0.000 0.295 11 V C -0.663 175.298 176.094 -0.223 0.000 1.055 11 V CA -0.171 62.121 62.300 -0.013 0.000 1.050 11 V CB 1.491 33.304 31.823 -0.017 0.000 0.984 11 V HN 0.788 nan 8.190 nan 0.000 0.482 12 D N 4.538 124.604 120.400 -0.557 0.000 2.460 12 D HA 0.280 4.920 4.640 -0.000 0.000 0.232 12 D C 1.097 177.215 176.300 -0.303 0.000 1.079 12 D CA -0.342 53.301 54.000 -0.595 0.000 0.864 12 D CB 0.886 41.051 40.800 -1.057 0.000 1.048 12 D HN 0.607 nan 8.370 nan 0.000 0.523 13 I N 1.094 121.589 120.570 -0.125 0.000 2.756 13 I HA -0.015 4.154 4.170 -0.000 0.000 0.262 13 I C 1.786 177.852 176.117 -0.085 0.000 1.225 13 I CA 0.528 61.767 61.300 -0.101 0.000 1.472 13 I CB -0.213 37.768 38.000 -0.033 0.000 1.094 13 I HN 0.264 nan 8.210 nan 0.000 0.454 14 A N 0.648 123.445 122.820 -0.039 0.000 2.070 14 A HA -0.086 4.233 4.320 -0.000 0.000 0.220 14 A C 1.026 178.563 177.584 -0.078 0.000 1.159 14 A CA 1.305 53.345 52.037 0.005 0.000 0.656 14 A CB -0.383 18.690 19.000 0.121 0.000 0.800 14 A HN 0.608 nan 8.150 nan 0.000 0.453 15 E N -0.572 119.491 120.200 -0.228 0.000 2.340 15 E HA 0.423 4.772 4.350 -0.000 0.000 0.273 15 E C -1.529 174.834 176.600 -0.396 0.000 0.891 15 E CA -0.852 55.305 56.400 -0.405 0.000 0.757 15 E CB 1.190 30.306 29.700 -0.972 0.000 1.231 15 E HN 0.120 nan 8.360 nan 0.000 0.439 16 D N 2.400 122.610 120.400 -0.317 0.000 2.493 16 D HA 0.058 4.697 4.640 -0.000 0.000 0.240 16 D C -0.077 176.028 176.300 -0.324 0.000 1.142 16 D CA 0.924 54.768 54.000 -0.260 0.000 0.872 16 D CB 0.309 41.004 40.800 -0.175 0.000 1.173 16 D HN 0.556 nan 8.370 nan 0.000 0.467 17 N N 1.253 119.757 118.700 -0.326 0.000 2.727 17 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 17 N C -1.664 173.524 175.510 -0.537 0.000 1.048 17 N CA 1.017 53.859 53.050 -0.347 0.000 0.714 17 N CB -0.952 37.462 38.487 -0.122 0.000 0.959 17 N HN 0.467 nan 8.380 nan 0.000 0.544 18 A N 0.134 122.471 122.820 -0.805 0.000 2.355 18 A HA 0.809 5.129 4.320 -0.000 0.000 0.324 18 A C -0.693 176.280 177.584 -1.018 0.000 1.117 18 A CA -0.457 51.160 52.037 -0.700 0.000 0.785 18 A CB 0.902 19.530 19.000 -0.620 0.000 1.254 18 A HN 0.153 nan 8.150 nan 0.000 0.453 19 F N 0.665 120.521 119.950 -0.157 0.000 2.569 19 F HA 0.628 5.155 4.527 -0.000 0.000 0.312 19 F C -0.402 175.301 175.800 -0.162 0.000 1.109 19 F CA -0.561 57.324 58.000 -0.193 0.000 0.919 19 F CB 1.613 40.559 39.000 -0.092 0.000 1.211 19 F HN 0.493 nan 8.300 nan 0.000 0.446 20 F N 1.747 121.780 119.950 0.140 0.000 2.390 20 F HA 0.463 4.990 4.527 -0.000 0.000 0.307 20 F C -1.949 173.709 175.800 -0.236 0.000 1.227 20 F CA -2.490 55.439 58.000 -0.117 0.000 1.179 20 F CB -0.325 38.572 39.000 -0.171 0.000 1.280 20 F HN 0.168 nan 8.300 nan 0.000 0.548 21 P HA 0.082 nan 4.420 nan 0.000 0.269 21 P C -0.659 176.535 177.300 -0.176 0.000 1.215 21 P CA -0.336 62.491 63.100 -0.454 0.000 0.780 21 P CB 0.427 31.585 31.700 -0.903 0.000 0.898 22 S N 0.525 116.186 115.700 -0.065 0.000 2.596 22 S HA 0.074 4.544 4.470 -0.000 0.000 0.260 22 S C 1.206 175.833 174.600 0.045 0.000 1.336 22 S CA -0.173 58.038 58.200 0.018 0.000 0.993 22 S CB 0.291 63.524 63.200 0.056 0.000 0.923 22 S HN 0.455 nan 8.310 nan 0.000 0.567 23 E N -0.107 120.135 120.200 0.070 0.000 2.051 23 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 23 E C 1.775 178.431 176.600 0.093 0.000 0.991 23 E CA 1.554 57.998 56.400 0.072 0.000 0.799 23 E CB -0.338 29.407 29.700 0.075 0.000 0.748 23 E HN 0.816 nan 8.360 nan 0.000 0.449 24 Y N 1.101 121.412 120.300 0.017 0.000 2.165 24 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 24 Y C 2.469 178.382 175.900 0.022 0.000 1.155 24 Y CA 1.949 60.057 58.100 0.013 0.000 1.164 24 Y CB -0.332 38.133 38.460 0.008 0.000 0.978 24 Y HN 0.070 nan 8.280 nan 0.000 0.513 25 S N -0.265 115.498 115.700 0.106 0.000 2.481 25 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 25 S C 1.876 176.540 174.600 0.107 0.000 0.996 25 S CA 1.062 59.327 58.200 0.109 0.000 0.942 25 S CB -0.761 62.665 63.200 0.376 0.000 0.768 25 S HN 0.555 nan 8.310 nan 0.000 0.520 26 L N 1.877 123.137 121.223 0.061 0.000 2.007 26 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 26 L C 2.789 179.679 176.870 0.033 0.000 1.073 26 L CA 1.495 56.393 54.840 0.097 0.000 0.744 26 L CB -0.792 41.306 42.059 0.065 0.000 0.898 26 L HN 0.463 nan 8.230 nan 0.000 0.435 27 S N -1.158 114.507 115.700 -0.058 0.000 2.584 27 S HA -0.139 4.330 4.470 -0.000 0.000 0.240 27 S C 1.677 176.172 174.600 -0.176 0.000 0.975 27 S CA 0.634 58.781 58.200 -0.089 0.000 0.949 27 S CB -0.115 63.029 63.200 -0.094 0.000 0.761 27 S HN 0.405 nan 8.310 nan 0.000 0.536 28 Q N -0.200 119.421 119.800 -0.298 0.000 2.324 28 Q HA 0.184 4.524 4.340 -0.000 0.000 0.207 28 Q C 0.464 176.206 176.000 -0.430 0.000 0.928 28 Q CA 0.980 56.477 55.803 -0.511 0.000 0.890 28 Q CB 0.072 28.267 28.738 -0.904 0.000 1.001 28 Q HN 0.758 nan 8.270 nan 0.000 0.517 29 Y N -0.358 119.993 120.300 0.084 0.000 2.588 29 Y HA 0.195 4.745 4.550 -0.000 0.000 0.247 29 Y C 0.644 176.610 175.900 0.110 0.000 1.157 29 Y CA -0.254 57.904 58.100 0.097 0.000 1.215 29 Y CB 0.728 39.249 38.460 0.103 0.000 1.245 29 Y HN -0.079 nan 8.280 nan 0.000 0.534 30 T N -3.495 111.188 114.554 0.214 0.000 2.838 30 T HA 0.813 5.163 4.350 -0.000 0.000 0.292 30 T C -0.497 174.255 174.700 0.086 0.000 1.113 30 T CA -0.894 61.305 62.100 0.165 0.000 1.008 30 T CB 2.434 71.434 68.868 0.221 0.000 1.259 30 T HN -0.142 nan 8.240 nan 0.000 0.520 31 S N 0.052 115.783 115.700 0.053 0.000 2.547 31 S HA 0.587 5.056 4.470 -0.000 0.000 0.270 31 S C -2.302 172.306 174.600 0.014 0.000 1.150 31 S CA -1.054 57.166 58.200 0.034 0.000 0.850 31 S CB 1.669 64.889 63.200 0.032 0.000 1.118 31 S HN 0.627 nan 8.310 nan 0.000 0.461 32 P HA 0.025 nan 4.420 nan 0.000 0.217 32 P C -0.309 176.990 177.300 -0.002 0.000 1.150 32 P CA 0.824 63.938 63.100 0.023 0.000 0.832 32 P CB 0.041 31.761 31.700 0.034 0.000 0.787 33 V N -0.553 119.359 119.914 -0.002 0.000 2.513 33 V HA 0.412 4.532 4.120 -0.000 0.000 0.299 33 V C 0.765 176.847 176.094 -0.020 0.000 1.035 33 V CA -0.871 61.420 62.300 -0.014 0.000 0.889 33 V CB 1.274 33.095 31.823 -0.004 0.000 0.988 33 V HN 0.080 nan 8.190 nan 0.000 0.440 34 S N 1.688 117.362 115.700 -0.043 0.000 2.598 34 S HA 0.254 4.724 4.470 -0.000 0.000 0.267 34 S C 0.314 174.901 174.600 -0.021 0.000 1.189 34 S CA -0.170 58.004 58.200 -0.042 0.000 1.010 34 S CB 0.939 64.091 63.200 -0.080 0.000 1.084 34 S HN 0.775 nan 8.310 nan 0.000 0.541 35 D N -0.109 120.284 120.400 -0.012 0.000 2.501 35 D HA 0.208 4.848 4.640 -0.000 0.000 0.224 35 D C -0.334 175.970 176.300 0.006 0.000 1.202 35 D CA -0.295 53.713 54.000 0.014 0.000 0.829 35 D CB 0.131 40.962 40.800 0.052 0.000 1.023 35 D HN 0.294 nan 8.370 nan 0.000 0.499 36 L N 2.041 123.238 121.223 -0.043 0.000 2.771 36 L HA -0.056 4.284 4.340 -0.000 0.000 0.278 36 L C -0.168 176.697 176.870 -0.009 0.000 1.175 36 L CA 1.156 55.957 54.840 -0.064 0.000 0.973 36 L CB -0.191 41.719 42.059 -0.249 0.000 1.286 36 L HN -0.049 nan 8.230 nan 0.000 0.481 37 D N 2.646 123.095 120.400 0.082 0.000 2.732 37 D HA 0.595 5.235 4.640 -0.000 0.000 0.229 37 D C 0.047 176.429 176.300 0.137 0.000 1.152 37 D CA 0.407 54.455 54.000 0.080 0.000 0.854 37 D CB 1.711 42.554 40.800 0.072 0.000 1.590 37 D HN 0.772 nan 8.370 nan 0.000 0.468 38 G N 0.822 109.675 108.800 0.088 0.000 2.325 38 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.274 38 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.274 38 G C -0.179 174.785 174.900 0.107 0.000 0.921 38 G CA 0.664 45.824 45.100 0.100 0.000 1.340 38 G HN 0.510 nan 8.290 nan 0.000 0.447 47 G N 1.589 110.303 108.800 -0.144 0.000 2.888 47 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.441 47 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.441 47 G C 0.137 174.992 174.900 -0.075 0.000 1.461 47 G CA 0.184 45.203 45.100 -0.134 0.000 0.897 47 G HN 0.414 nan 8.290 nan 0.000 0.547 48 K N -1.352 119.041 120.400 -0.012 0.000 2.477 48 K HA 0.248 4.568 4.320 -0.000 0.000 0.208 48 K C 0.528 177.250 176.600 0.203 0.000 1.117 48 K CA -0.339 55.989 56.287 0.067 0.000 1.039 48 K CB 0.571 33.110 32.500 0.064 0.000 0.937 48 K HN 0.719 nan 8.250 nan 0.000 0.570 49 H N 1.815 120.935 119.070 0.084 0.000 2.683 49 H HA 0.219 4.775 4.556 -0.000 0.000 0.339 49 H C -0.608 174.870 175.328 0.250 0.000 1.081 49 H CA -0.192 55.956 56.048 0.167 0.000 1.432 49 H CB 1.061 30.972 29.762 0.249 0.000 1.462 49 H HN 0.007 nan 8.280 nan 0.000 0.557 50 K N 2.256 122.860 120.400 0.340 0.000 2.258 50 K HA 0.397 4.717 4.320 -0.000 0.000 0.236 50 K C -0.489 176.382 176.600 0.452 0.000 1.008 50 K CA -0.849 55.663 56.287 0.374 0.000 0.869 50 K CB 1.759 34.430 32.500 0.286 0.000 1.171 50 K HN 0.377 nan 8.250 nan 0.000 0.447 51 I N 2.881 123.693 120.570 0.403 0.000 2.325 51 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 51 I C -0.420 175.883 176.117 0.311 0.000 1.019 51 I CA -0.666 60.826 61.300 0.320 0.000 1.302 51 I CB 0.572 38.721 38.000 0.248 0.000 1.401 51 I HN 0.395 nan 8.210 nan 0.000 0.485 52 L N 8.835 130.149 121.223 0.153 0.000 2.278 52 L HA 0.304 4.644 4.340 -0.000 0.000 0.287 52 L C -0.298 176.612 176.870 0.067 0.000 1.072 52 L CA 0.016 54.807 54.840 -0.082 0.000 0.819 52 L CB 1.087 42.784 42.059 -0.604 0.000 1.176 52 L HN 0.295 nan 8.230 nan 0.000 0.435 53 V N 7.349 127.328 119.914 0.108 0.000 2.350 53 V HA 0.343 4.463 4.120 -0.000 0.000 0.276 53 V C 0.367 176.471 176.094 0.017 0.000 1.028 53 V CA -0.419 61.955 62.300 0.122 0.000 0.860 53 V CB 1.145 33.081 31.823 0.188 0.000 0.990 53 V HN 0.559 nan 8.190 nan 0.000 0.453 54 I N 5.266 125.812 120.570 -0.039 0.000 2.287 54 I HA 0.556 4.726 4.170 -0.000 0.000 0.290 54 I C 0.648 176.703 176.117 -0.105 0.000 1.069 54 I CA 0.068 61.330 61.300 -0.064 0.000 1.237 54 I CB 0.870 38.837 38.000 -0.055 0.000 1.418 54 I HN 0.666 nan 8.210 nan 0.000 0.481 55 A N 5.146 127.917 122.820 -0.081 0.000 2.282 55 A HA 0.889 5.208 4.320 -0.000 0.000 0.324 55 A C 0.004 177.501 177.584 -0.146 0.000 1.119 55 A CA -0.619 51.342 52.037 -0.127 0.000 0.880 55 A CB 1.106 20.058 19.000 -0.079 0.000 1.294 55 A HN 0.716 nan 8.150 nan 0.000 0.493 56 A N 0.241 122.937 122.820 -0.207 0.000 2.363 56 A HA 0.490 4.810 4.320 -0.000 0.000 0.270 56 A C 0.311 177.788 177.584 -0.177 0.000 1.121 56 A CA 0.152 52.077 52.037 -0.187 0.000 0.800 56 A CB 0.090 18.957 19.000 -0.222 0.000 1.052 56 A HN 0.796 nan 8.150 nan 0.000 0.493 57 D N 0.953 121.281 120.400 -0.121 0.000 2.417 57 D HA 0.091 4.731 4.640 -0.000 0.000 0.207 57 D C 0.259 176.506 176.300 -0.089 0.000 1.075 57 D CA 0.175 54.118 54.000 -0.096 0.000 0.851 57 D CB 0.283 41.048 40.800 -0.058 0.000 0.976 57 D HN 0.506 nan 8.370 nan 0.000 0.505 58 E N 0.561 120.703 120.200 -0.097 0.000 2.212 58 E HA 0.350 4.699 4.350 -0.000 0.000 0.268 58 E C 0.659 177.160 176.600 -0.165 0.000 0.902 58 E CA -0.775 55.572 56.400 -0.090 0.000 0.779 58 E CB 2.229 31.909 29.700 -0.034 0.000 1.172 58 E HN -0.040 nan 8.360 nan 0.000 0.409 59 R N 2.889 123.240 120.500 -0.249 0.000 2.225 59 R HA 0.149 4.488 4.340 -0.000 0.000 0.194 59 R C -0.423 175.576 176.300 -0.502 0.000 0.957 59 R CA 0.186 56.019 56.100 -0.445 0.000 1.042 59 R CB 0.210 30.140 30.300 -0.616 0.000 1.004 59 R HN 0.430 nan 8.270 nan 0.000 0.509 60 Y N 1.331 121.591 120.300 -0.066 0.000 2.353 60 Y HA 0.351 4.901 4.550 -0.000 0.000 0.340 60 Y C -0.580 175.306 175.900 -0.023 0.000 0.972 60 Y CA -1.215 56.850 58.100 -0.058 0.000 1.157 60 Y CB 1.611 40.042 38.460 -0.048 0.000 1.157 60 Y HN -0.006 nan 8.280 nan 0.000 0.495 61 L N 7.601 128.907 121.223 0.139 0.000 2.280 61 L HA 0.650 4.990 4.340 -0.000 0.000 0.287 61 L C -2.627 174.338 176.870 0.159 0.000 1.023 61 L CA -2.237 52.682 54.840 0.131 0.000 0.819 61 L CB 1.154 43.282 42.059 0.115 0.000 1.212 61 L HN 0.291 nan 8.230 nan 0.000 0.420 62 P HA 0.160 nan 4.420 nan 0.000 0.271 62 P C -0.704 176.652 177.300 0.094 0.000 1.216 62 P CA -0.146 63.018 63.100 0.106 0.000 0.771 62 P CB 0.743 32.498 31.700 0.092 0.000 0.864 63 T N -1.656 112.945 114.554 0.079 0.000 2.923 63 T HA 0.204 4.554 4.350 -0.000 0.000 0.281 63 T C 1.172 175.907 174.700 0.059 0.000 0.995 63 T CA -0.559 61.569 62.100 0.047 0.000 0.985 63 T CB 0.565 69.440 68.868 0.012 0.000 1.114 63 T HN 0.411 nan 8.240 nan 0.000 0.548 64 D N -0.238 120.201 120.400 0.066 0.000 2.384 64 D HA -0.161 4.479 4.640 -0.000 0.000 0.222 64 D C 0.871 177.217 176.300 0.078 0.000 0.976 64 D CA 0.944 54.995 54.000 0.085 0.000 0.915 64 D CB -0.676 40.196 40.800 0.119 0.000 0.896 64 D HN 0.878 nan 8.370 nan 0.000 0.523 65 N N -2.071 116.669 118.700 0.067 0.000 2.238 65 N HA 0.267 5.007 4.740 -0.000 0.000 0.235 65 N C 1.215 176.756 175.510 0.051 0.000 1.209 65 N CA -0.009 53.074 53.050 0.055 0.000 0.879 65 N CB 0.852 39.367 38.487 0.047 0.000 1.136 65 N HN 0.117 nan 8.380 nan 0.000 0.517 66 G N 0.887 109.720 108.800 0.055 0.000 2.241 66 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 66 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 66 G C -0.094 174.842 174.900 0.061 0.000 0.998 66 G CA 0.035 45.165 45.100 0.051 0.000 0.621 66 G HN 0.379 nan 8.290 nan 0.000 0.519 67 K N 0.219 120.673 120.400 0.090 0.000 2.185 67 K HA 0.650 4.970 4.320 -0.000 0.000 0.271 67 K C 0.317 176.996 176.600 0.132 0.000 1.013 67 K CA -0.396 55.982 56.287 0.152 0.000 0.943 67 K CB 1.006 33.661 32.500 0.257 0.000 0.998 67 K HN 0.194 nan 8.250 nan 0.000 0.468 68 L N 3.609 124.897 121.223 0.107 0.000 2.264 68 L HA 0.326 4.665 4.340 -0.000 0.000 0.289 68 L C -0.250 176.771 176.870 0.252 0.000 1.044 68 L CA -0.601 54.310 54.840 0.118 0.000 0.807 68 L CB 0.439 42.481 42.059 -0.028 0.000 1.192 68 L HN 0.561 nan 8.230 nan 0.000 0.425 69 F N 2.893 122.888 119.950 0.074 0.000 2.506 69 F HA 0.050 4.577 4.527 -0.000 0.000 0.371 69 F C 0.974 176.857 175.800 0.138 0.000 1.078 69 F CA -0.310 57.715 58.000 0.042 0.000 1.195 69 F CB 0.956 39.913 39.000 -0.072 0.000 1.099 69 F HN 0.449 nan 8.300 nan 0.000 0.548 70 S N 5.546 121.294 115.700 0.080 0.000 3.036 70 S HA 0.134 4.604 4.470 -0.000 0.000 0.301 70 S C 0.269 174.685 174.600 -0.306 0.000 1.205 70 S CA -0.056 58.137 58.200 -0.011 0.000 0.999 70 S CB 0.028 63.307 63.200 0.131 0.000 1.337 70 S HN 0.944 nan 8.310 nan 0.000 0.515 71 T N 3.383 117.581 114.554 -0.594 0.000 1.938 71 T HA 0.868 5.218 4.350 -0.000 0.000 0.190 71 T C 0.785 175.244 174.700 -0.401 0.000 0.738 71 T CA 0.700 62.442 62.100 -0.596 0.000 1.390 71 T CB 0.459 68.818 68.868 -0.849 0.000 3.294 71 T HN 1.266 nan 8.240 nan 0.000 0.416 72 G N 0.478 109.065 108.800 -0.354 0.000 2.298 72 G HA2 0.042 4.002 3.960 -0.000 0.000 0.309 72 G HA3 0.042 4.002 3.960 -0.000 0.000 0.309 72 G C -1.184 173.532 174.900 -0.307 0.000 1.279 72 G CA -0.550 44.344 45.100 -0.343 0.000 1.042 72 G HN 0.902 nan 8.290 nan 0.000 0.480 73 N N 0.400 118.895 118.700 -0.341 0.000 2.520 73 N HA 0.343 5.083 4.740 -0.000 0.000 0.273 73 N C -0.143 175.263 175.510 -0.173 0.000 1.155 73 N CA -0.471 52.428 53.050 -0.251 0.000 0.967 73 N CB 0.442 38.726 38.487 -0.338 0.000 1.092 73 N HN 0.561 nan 8.380 nan 0.000 0.457 74 H N 4.493 123.440 119.070 -0.204 0.000 2.819 74 H HA 0.090 4.646 4.556 -0.000 0.000 0.303 74 H C -1.768 173.438 175.328 -0.203 0.000 1.058 74 H CA -1.734 54.173 56.048 -0.235 0.000 1.471 74 H CB 1.323 30.992 29.762 -0.154 0.000 1.480 74 H HN 0.558 nan 8.280 nan 0.000 0.517 75 P HA -0.075 nan 4.420 nan 0.000 0.225 75 P C 1.614 178.732 177.300 -0.303 0.000 1.156 75 P CA 0.600 63.357 63.100 -0.572 0.000 0.787 75 P CB 0.732 31.841 31.700 -0.986 0.000 0.802 76 I N 0.415 120.933 120.570 -0.087 0.000 2.333 76 I HA -0.109 4.061 4.170 -0.000 0.000 0.246 76 I C 2.174 178.357 176.117 0.111 0.000 1.106 76 I CA 1.236 62.558 61.300 0.037 0.000 1.411 76 I CB -0.672 37.400 38.000 0.121 0.000 1.082 76 I HN 0.005 nan 8.210 nan 0.000 0.420 77 E N -0.046 120.277 120.200 0.204 0.000 2.268 77 E HA -0.198 4.151 4.350 -0.000 0.000 0.195 77 E C 1.980 178.716 176.600 0.226 0.000 0.995 77 E CA 1.494 57.964 56.400 0.117 0.000 0.836 77 E CB -0.013 29.693 29.700 0.010 0.000 0.763 77 E HN 0.397 nan 8.360 nan 0.000 0.491 78 T N -0.459 114.213 114.554 0.196 0.000 3.033 78 T HA 0.084 4.434 4.350 -0.000 0.000 0.248 78 T C 1.748 176.631 174.700 0.305 0.000 1.040 78 T CA 0.080 62.366 62.100 0.310 0.000 1.133 78 T CB 0.143 69.140 68.868 0.215 0.000 0.895 78 T HN 0.019 nan 8.240 nan 0.000 0.465 79 L N 0.284 121.606 121.223 0.166 0.000 2.202 79 L HA 0.192 4.532 4.340 -0.000 0.000 0.205 79 L C 2.430 179.434 176.870 0.224 0.000 1.083 79 L CA 0.377 55.370 54.840 0.254 0.000 0.790 79 L CB -0.386 41.777 42.059 0.173 0.000 0.942 79 L HN 0.233 nan 8.230 nan 0.000 0.452 80 L N 0.326 121.620 121.223 0.120 0.000 2.017 80 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 80 L C -0.296 176.672 176.870 0.162 0.000 1.073 80 L CA 2.286 57.186 54.840 0.101 0.000 0.745 80 L CB -1.659 40.434 42.059 0.056 0.000 0.894 80 L HN 0.115 nan 8.230 nan 0.000 0.432 81 P HA -0.153 nan 4.420 nan 0.000 0.216 81 P C 2.010 179.266 177.300 -0.074 0.000 1.153 81 P CA 1.349 64.404 63.100 -0.074 0.000 0.848 81 P CB 0.028 31.569 31.700 -0.265 0.000 0.787 82 L N -2.979 118.225 121.223 -0.031 0.000 2.275 82 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 82 L C 2.462 179.462 176.870 0.217 0.000 1.119 82 L CA 1.072 55.955 54.840 0.072 0.000 0.790 82 L CB -0.706 41.365 42.059 0.022 0.000 0.919 82 L HN -0.024 nan 8.230 nan 0.000 0.443 83 Y N -0.296 119.927 120.300 -0.129 0.000 2.220 83 Y HA -0.217 4.333 4.550 -0.000 0.000 0.291 83 Y C 2.791 178.550 175.900 -0.235 0.000 1.129 83 Y CA 1.547 59.282 58.100 -0.607 0.000 1.161 83 Y CB -0.080 37.997 38.460 -0.637 0.000 0.997 83 Y HN 0.158 nan 8.280 nan 0.000 0.522 84 H N -0.453 118.653 119.070 0.060 0.000 2.423 84 H HA -0.098 4.458 4.556 -0.000 0.000 0.297 84 H C 2.128 177.479 175.328 0.039 0.000 1.075 84 H CA 1.856 57.935 56.048 0.051 0.000 1.342 84 H CB 0.024 29.806 29.762 0.033 0.000 1.395 84 H HN 0.372 nan 8.280 nan 0.000 0.530 85 L N -0.572 120.755 121.223 0.173 0.000 2.131 85 L HA -0.130 4.209 4.340 -0.000 0.000 0.206 85 L C 2.714 179.748 176.870 0.273 0.000 1.087 85 L CA 0.669 55.642 54.840 0.222 0.000 0.767 85 L CB -0.505 41.625 42.059 0.120 0.000 0.917 85 L HN 0.340 nan 8.230 nan 0.000 0.441 86 H N 0.735 119.884 119.070 0.132 0.000 2.293 86 H HA -0.165 4.391 4.556 -0.000 0.000 0.300 86 H C 2.140 177.461 175.328 -0.012 0.000 1.082 86 H CA 1.771 57.884 56.048 0.108 0.000 1.308 86 H CB 0.313 30.175 29.762 0.167 0.000 1.375 86 H HN 0.313 nan 8.280 nan 0.000 0.495 87 A N 0.825 123.644 122.820 -0.002 0.000 1.978 87 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 87 A C 2.343 179.901 177.584 -0.044 0.000 1.170 87 A CA 1.592 53.587 52.037 -0.072 0.000 0.636 87 A CB -0.694 18.207 19.000 -0.166 0.000 0.810 87 A HN 0.517 nan 8.150 nan 0.000 0.448 88 A N -1.951 120.876 122.820 0.012 0.000 2.337 88 A HA 0.453 4.773 4.320 -0.000 0.000 0.227 88 A C 1.580 179.093 177.584 -0.117 0.000 1.259 88 A CA 0.994 53.042 52.037 0.018 0.000 0.870 88 A CB -0.946 18.142 19.000 0.146 0.000 0.927 88 A HN 1.855 nan 8.150 nan 0.000 0.497 89 G N -1.710 106.984 108.800 -0.177 0.000 2.157 89 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.239 89 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.239 89 G C -0.095 174.566 174.900 -0.398 0.000 0.982 89 G CA 0.017 44.920 45.100 -0.328 0.000 0.650 89 G HN 0.372 nan 8.290 nan 0.000 0.527 90 F N 1.946 121.861 119.950 -0.058 0.000 2.391 90 F HA 0.535 5.062 4.527 -0.000 0.000 0.359 90 F C 0.887 176.723 175.800 0.061 0.000 1.122 90 F CA -0.749 57.261 58.000 0.017 0.000 1.120 90 F CB 1.000 40.029 39.000 0.049 0.000 1.142 90 F HN -0.046 nan 8.300 nan 0.000 0.483 91 E N 3.075 123.406 120.200 0.218 0.000 2.359 91 E HA 0.415 4.765 4.350 -0.000 0.000 0.255 91 E C -0.972 175.823 176.600 0.325 0.000 1.191 91 E CA -0.425 56.097 56.400 0.204 0.000 0.952 91 E CB 1.778 31.516 29.700 0.063 0.000 1.152 91 E HN 0.442 nan 8.360 nan 0.000 0.496 92 F N -1.687 118.360 119.950 0.162 0.000 2.613 92 F HA 0.582 5.109 4.527 -0.000 0.000 0.310 92 F C -0.663 175.178 175.800 0.067 0.000 1.085 92 F CA -0.901 57.178 58.000 0.132 0.000 0.945 92 F CB 1.209 40.284 39.000 0.125 0.000 1.298 92 F HN 0.187 nan 8.300 nan 0.000 0.455 93 E N 1.469 121.858 120.200 0.315 0.000 2.277 93 E HA 0.701 5.051 4.350 -0.000 0.000 0.266 93 E C -1.530 175.185 176.600 0.192 0.000 0.901 93 E CA -1.366 55.137 56.400 0.171 0.000 0.782 93 E CB 3.098 32.908 29.700 0.183 0.000 1.228 93 E HN 0.540 nan 8.360 nan 0.000 0.424 94 V N 1.137 121.099 119.914 0.080 0.000 2.513 94 V HA 0.754 4.874 4.120 -0.000 0.000 0.299 94 V C -0.536 175.569 176.094 0.017 0.000 1.035 94 V CA -0.678 61.654 62.300 0.052 0.000 0.889 94 V CB 1.488 33.311 31.823 0.001 0.000 0.988 94 V HN 0.764 nan 8.190 nan 0.000 0.440 95 A N 2.859 125.679 122.820 -0.001 0.000 2.393 95 A HA 0.917 5.237 4.320 -0.000 0.000 0.306 95 A C -0.114 177.455 177.584 -0.026 0.000 1.050 95 A CA -0.381 51.642 52.037 -0.023 0.000 0.724 95 A CB 1.846 20.814 19.000 -0.054 0.000 1.248 95 A HN 0.947 nan 8.150 nan 0.000 0.424 96 T N -0.704 113.834 114.554 -0.026 0.000 2.940 96 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 96 T C 1.109 175.790 174.700 -0.032 0.000 1.045 96 T CA -0.609 61.469 62.100 -0.036 0.000 1.018 96 T CB 0.737 69.582 68.868 -0.039 0.000 1.151 96 T HN 0.353 nan 8.240 nan 0.000 0.529 97 I N 1.032 121.583 120.570 -0.032 0.000 2.226 97 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 97 I C 2.781 178.886 176.117 -0.020 0.000 1.100 97 I CA 1.839 63.125 61.300 -0.024 0.000 1.374 97 I CB -0.388 37.600 38.000 -0.020 0.000 1.057 97 I HN 0.858 nan 8.210 nan 0.000 0.413 98 S N -0.226 115.463 115.700 -0.019 0.000 2.486 98 S HA 0.204 4.674 4.470 -0.000 0.000 0.220 98 S C 1.743 176.335 174.600 -0.013 0.000 1.011 98 S CA 0.495 58.686 58.200 -0.014 0.000 0.921 98 S CB 0.633 63.825 63.200 -0.012 0.000 0.785 98 S HN 0.595 nan 8.310 nan 0.000 0.517 99 G N 0.929 109.720 108.800 -0.014 0.000 2.175 99 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 99 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 99 G C -0.025 174.872 174.900 -0.006 0.000 0.982 99 G CA 0.185 45.279 45.100 -0.010 0.000 0.641 99 G HN 0.520 nan 8.290 nan 0.000 0.527 100 L N 1.734 122.952 121.223 -0.009 0.000 2.452 100 L HA 0.466 4.806 4.340 -0.000 0.000 0.267 100 L C 1.837 178.703 176.870 -0.007 0.000 1.188 100 L CA -0.456 54.381 54.840 -0.006 0.000 0.821 100 L CB 0.752 42.806 42.059 -0.008 0.000 1.102 100 L HN 0.531 nan 8.230 nan 0.000 0.470 101 M N 0.415 120.018 119.600 0.005 0.000 2.246 101 M HA 0.050 4.530 4.480 -0.000 0.000 0.327 101 M C 0.092 176.380 176.300 -0.021 0.000 1.090 101 M CA 0.276 55.587 55.300 0.018 0.000 1.087 101 M CB -0.077 32.550 32.600 0.045 0.000 1.587 101 M HN 0.437 nan 8.290 nan 0.000 0.444 102 T N 3.710 118.248 114.554 -0.026 0.000 2.946 102 T HA 0.131 4.481 4.350 -0.000 0.000 0.311 102 T C 0.048 174.590 174.700 -0.262 0.000 1.063 102 T CA -0.106 61.884 62.100 -0.184 0.000 1.139 102 T CB 0.199 68.923 68.868 -0.241 0.000 0.994 102 T HN 0.464 nan 8.240 nan 0.000 0.547 103 K N 3.632 123.818 120.400 -0.357 0.000 2.265 103 K HA 0.405 4.725 4.320 -0.000 0.000 0.267 103 K C -0.684 175.597 176.600 -0.531 0.000 0.994 103 K CA -0.234 55.863 56.287 -0.317 0.000 0.860 103 K CB 1.051 33.404 32.500 -0.245 0.000 1.099 103 K HN 0.486 nan 8.250 nan 0.000 0.448 104 F N 0.629 120.297 119.950 -0.469 0.000 2.440 104 F HA 0.216 4.743 4.527 -0.000 0.000 0.328 104 F C 0.971 176.193 175.800 -0.964 0.000 1.070 104 F CA -0.799 56.687 58.000 -0.858 0.000 1.011 104 F CB 1.572 39.749 39.000 -1.371 0.000 1.226 104 F HN 0.358 nan 8.300 nan 0.000 0.491 105 E N 2.270 122.007 120.200 -0.772 0.000 1.856 105 E HA 0.037 4.387 4.350 -0.000 0.000 0.263 105 E C -0.281 175.573 176.600 -1.243 0.000 1.137 105 E CA -0.059 55.620 56.400 -1.203 0.000 1.007 105 E CB 0.079 28.847 29.700 -1.554 0.000 1.117 105 E HN 0.598 nan 8.360 nan 0.000 0.438 106 Y N 0.658 120.545 120.300 -0.689 0.000 2.574 106 Y HA -0.173 4.377 4.550 -0.000 0.000 0.294 106 Y C 1.733 177.421 175.900 -0.352 0.000 1.142 106 Y CA 0.566 58.386 58.100 -0.468 0.000 1.314 106 Y CB -0.108 38.225 38.460 -0.211 0.000 0.991 106 Y HN 0.653 nan 8.280 nan 0.000 0.555 107 W N -1.909 119.322 121.300 -0.115 0.000 3.077 107 W HA 0.422 5.082 4.660 -0.000 0.000 0.245 107 W C 0.965 177.410 176.519 -0.123 0.000 1.316 107 W CA 0.654 57.923 57.345 -0.127 0.000 1.537 107 W CB -0.492 28.849 29.460 -0.198 0.000 1.131 107 W HN 0.076 nan 8.180 nan 0.000 0.695 108 A N 0.651 123.291 122.820 -0.299 0.000 2.469 108 A HA 0.265 4.585 4.320 -0.000 0.000 0.245 108 A C 0.557 177.872 177.584 -0.449 0.000 1.221 108 A CA -0.432 51.417 52.037 -0.313 0.000 0.946 108 A CB -0.282 18.274 19.000 -0.741 0.000 1.049 108 A HN 0.095 nan 8.150 nan 0.000 0.529 109 M N 2.322 121.608 119.600 -0.524 0.000 2.238 109 M HA 0.263 4.743 4.480 -0.000 0.000 0.350 109 M C -2.457 173.485 176.300 -0.597 0.000 1.321 109 M CA -2.216 52.678 55.300 -0.676 0.000 1.097 109 M CB 0.384 32.475 32.600 -0.847 0.000 1.713 109 M HN -0.062 nan 8.290 nan 0.000 0.455 110 P HA 0.096 nan 4.420 nan 0.000 0.260 110 P C -0.360 176.797 177.300 -0.237 0.000 1.651 110 P CA 0.125 63.072 63.100 -0.256 0.000 1.139 110 P CB -0.164 31.431 31.700 -0.175 0.000 1.756 111 H N 1.560 120.589 119.070 -0.068 0.000 2.462 111 H HA 0.000 4.556 4.556 -0.000 0.000 0.292 111 H C 1.321 176.636 175.328 -0.022 0.000 1.049 111 H CA 1.346 57.366 56.048 -0.046 0.000 1.334 111 H CB 0.183 29.921 29.762 -0.040 0.000 1.404 111 H HN 0.290 nan 8.280 nan 0.000 0.544 112 K N 0.622 121.072 120.400 0.083 0.000 2.361 112 K HA -0.026 4.294 4.320 -0.000 0.000 0.196 112 K C 0.492 177.107 176.600 0.025 0.000 1.039 112 K CA -0.087 56.231 56.287 0.051 0.000 1.001 112 K CB 0.382 32.906 32.500 0.039 0.000 0.795 112 K HN 0.152 nan 8.250 nan 0.000 0.495 113 D N 1.229 121.630 120.400 0.001 0.000 2.434 113 D HA -0.080 4.560 4.640 -0.000 0.000 0.252 113 D C -0.184 176.122 176.300 0.009 0.000 1.185 113 D CA 0.546 54.536 54.000 -0.016 0.000 0.886 113 D CB 0.834 41.600 40.800 -0.056 0.000 1.148 113 D HN 0.160 nan 8.370 nan 0.000 0.483 114 E N 2.588 122.795 120.200 0.012 0.000 2.437 114 E HA -0.007 4.343 4.350 -0.000 0.000 0.189 114 E C 0.864 177.491 176.600 0.046 0.000 1.054 114 E CA 0.170 56.591 56.400 0.035 0.000 0.874 114 E CB 0.516 30.234 29.700 0.031 0.000 1.011 114 E HN 0.331 nan 8.360 nan 0.000 0.474 115 K N -1.463 118.946 120.400 0.015 0.000 2.362 115 K HA 0.094 4.414 4.320 -0.000 0.000 0.203 115 K C 1.508 178.142 176.600 0.056 0.000 1.198 115 K CA 0.176 56.472 56.287 0.015 0.000 0.908 115 K CB 0.693 33.117 32.500 -0.126 0.000 1.236 115 K HN -0.104 nan 8.250 nan 0.000 0.487 116 V N 1.450 121.347 119.914 -0.029 0.000 2.591 116 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 116 V C 2.105 178.341 176.094 0.238 0.000 1.053 116 V CA 1.188 63.528 62.300 0.065 0.000 1.068 116 V CB -0.289 31.496 31.823 -0.064 0.000 0.689 116 V HN 0.291 nan 8.190 nan 0.000 0.462 117 M N -0.216 119.477 119.600 0.155 0.000 2.067 117 M HA -0.041 4.439 4.480 -0.000 0.000 0.260 117 M C 0.177 176.637 176.300 0.267 0.000 1.069 117 M CA 1.862 57.283 55.300 0.201 0.000 1.117 117 M CB -2.610 30.068 32.600 0.130 0.000 1.334 117 M HN 0.228 nan 8.290 nan 0.000 0.407 118 P HA -0.187 nan 4.420 nan 0.000 0.216 118 P C 1.710 179.177 177.300 0.279 0.000 1.153 118 P CA 1.226 64.450 63.100 0.207 0.000 0.858 118 P CB -0.349 31.465 31.700 0.190 0.000 0.789 119 F N -0.684 119.418 119.950 0.254 0.000 2.069 119 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 119 F C 2.185 178.240 175.800 0.425 0.000 1.113 119 F CA 1.361 59.577 58.000 0.359 0.000 1.214 119 F CB -1.156 38.133 39.000 0.482 0.000 0.978 119 F HN -0.189 nan 8.300 nan 0.000 0.474 120 F N 1.458 121.556 119.950 0.247 0.000 2.069 120 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 120 F C 2.410 178.270 175.800 0.100 0.000 1.113 120 F CA 2.024 60.100 58.000 0.126 0.000 1.214 120 F CB -0.735 38.290 39.000 0.042 0.000 0.978 120 F HN -0.069 nan 8.300 nan 0.000 0.474 121 E N 0.106 120.326 120.200 0.034 0.000 2.130 121 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 121 E C 2.196 178.692 176.600 -0.173 0.000 0.998 121 E CA 1.141 57.482 56.400 -0.098 0.000 0.806 121 E CB -0.544 29.179 29.700 0.038 0.000 0.738 121 E HN 0.518 nan 8.360 nan 0.000 0.459 122 Q N -0.378 119.320 119.800 -0.169 0.000 2.311 122 Q HA -0.076 4.264 4.340 -0.000 0.000 0.203 122 Q C 0.826 176.514 176.000 -0.520 0.000 0.954 122 Q CA 0.922 56.529 55.803 -0.325 0.000 0.885 122 Q CB 0.081 28.600 28.738 -0.364 0.000 0.963 122 Q HN 0.503 nan 8.270 nan 0.000 0.471 123 H N -1.407 117.498 119.070 -0.274 0.000 2.755 123 H HA 0.154 4.710 4.556 -0.000 0.000 0.273 123 H C 1.498 176.748 175.328 -0.130 0.000 1.055 123 H CA -0.073 55.816 56.048 -0.265 0.000 1.191 123 H CB 0.700 30.259 29.762 -0.339 0.000 1.536 123 H HN 0.025 nan 8.280 nan 0.000 0.529 124 K N 1.111 121.412 120.400 -0.165 0.000 2.034 124 K HA -0.224 4.096 4.320 -0.000 0.000 0.214 124 K C 2.185 178.800 176.600 0.026 0.000 1.051 124 K CA 2.063 58.231 56.287 -0.197 0.000 0.931 124 K CB -0.031 32.228 32.500 -0.403 0.000 0.715 124 K HN 0.358 nan 8.250 nan 0.000 0.446 125 S N 0.619 116.289 115.700 -0.050 0.000 2.420 125 S HA -0.171 4.299 4.470 -0.000 0.000 0.237 125 S C 1.946 176.532 174.600 -0.024 0.000 1.023 125 S CA 1.288 59.471 58.200 -0.029 0.000 0.991 125 S CB -0.567 62.595 63.200 -0.064 0.000 0.792 125 S HN 0.325 nan 8.310 nan 0.000 0.488 126 L N -0.869 120.308 121.223 -0.077 0.000 2.093 126 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 126 L C 2.228 179.011 176.870 -0.146 0.000 1.085 126 L CA 1.228 55.966 54.840 -0.170 0.000 0.755 126 L CB -0.462 41.391 42.059 -0.343 0.000 0.904 126 L HN 0.271 nan 8.230 nan 0.000 0.435 127 F N -0.864 119.179 119.950 0.156 0.000 2.335 127 F HA -0.008 4.519 4.527 -0.000 0.000 0.296 127 F C 2.695 178.537 175.800 0.070 0.000 1.091 127 F CA 0.686 58.774 58.000 0.147 0.000 1.399 127 F CB -0.326 38.850 39.000 0.294 0.000 1.067 127 F HN -0.146 nan 8.300 nan 0.000 0.520 128 R N 0.294 120.935 120.500 0.236 0.000 2.115 128 R HA -0.016 4.324 4.340 -0.000 0.000 0.226 128 R C -0.292 176.053 176.300 0.074 0.000 1.100 128 R CA 1.020 57.204 56.100 0.141 0.000 0.980 128 R CB -0.186 30.178 30.300 0.108 0.000 0.875 128 R HN 0.214 nan 8.270 nan 0.000 0.445 129 N N 1.036 119.765 118.700 0.047 0.000 2.904 129 N HA 0.221 4.961 4.740 -0.000 0.000 0.257 129 N C -2.671 172.844 175.510 0.007 0.000 1.363 129 N CA -1.232 51.829 53.050 0.019 0.000 0.856 129 N CB 1.778 40.267 38.487 0.003 0.000 1.166 129 N HN 0.112 nan 8.380 nan 0.000 0.499 130 P HA 0.280 nan 4.420 nan 0.000 0.280 130 P C -0.663 176.637 177.300 0.000 0.000 1.272 130 P CA -0.565 62.539 63.100 0.007 0.000 0.819 130 P CB 1.527 33.238 31.700 0.018 0.000 1.122 131 K N 0.577 120.976 120.400 -0.002 0.000 2.118 131 K HA 0.255 4.575 4.320 -0.000 0.000 0.264 131 K C 0.321 176.913 176.600 -0.012 0.000 1.000 131 K CA -0.637 55.648 56.287 -0.005 0.000 0.929 131 K CB 0.948 33.448 32.500 0.001 0.000 1.021 131 K HN 0.364 nan 8.250 nan 0.000 0.463 132 K N 1.458 121.850 120.400 -0.013 0.000 2.382 132 K HA -0.043 4.277 4.320 -0.000 0.000 0.275 132 K C 1.141 177.725 176.600 -0.026 0.000 1.009 132 K CA -0.223 56.053 56.287 -0.018 0.000 0.970 132 K CB 0.472 32.963 32.500 -0.015 0.000 0.934 132 K HN 0.341 nan 8.250 nan 0.000 0.479 133 L N 4.759 125.964 121.223 -0.031 0.000 2.027 133 L HA -0.049 4.291 4.340 -0.000 0.000 0.206 133 L C 1.962 178.807 176.870 -0.043 0.000 1.074 133 L CA 2.221 57.034 54.840 -0.044 0.000 0.745 133 L CB -1.013 41.021 42.059 -0.041 0.000 0.898 133 L HN 0.890 nan 8.230 nan 0.000 0.433 134 A N -0.895 121.907 122.820 -0.030 0.000 2.032 134 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 134 A C 1.950 179.516 177.584 -0.029 0.000 1.165 134 A CA 2.021 54.042 52.037 -0.027 0.000 0.645 134 A CB -0.685 18.304 19.000 -0.019 0.000 0.807 134 A HN 0.559 nan 8.150 nan 0.000 0.453 135 D N -0.494 119.889 120.400 -0.028 0.000 2.120 135 D HA -0.057 4.582 4.640 -0.000 0.000 0.202 135 D C 2.070 178.350 176.300 -0.033 0.000 0.972 135 D CA 1.317 55.303 54.000 -0.025 0.000 0.837 135 D CB -0.422 40.367 40.800 -0.017 0.000 0.989 135 D HN 0.222 nan 8.370 nan 0.000 0.469 136 V N 1.026 120.917 119.914 -0.039 0.000 2.490 136 V HA -0.172 3.947 4.120 -0.000 0.000 0.250 136 V C 2.585 178.620 176.094 -0.098 0.000 1.061 136 V CA 0.941 63.214 62.300 -0.045 0.000 1.064 136 V CB -0.204 31.582 31.823 -0.062 0.000 0.670 136 V HN 0.040 nan 8.190 nan 0.000 0.461 137 V N 0.021 119.874 119.914 -0.101 0.000 2.453 137 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 137 V C 2.561 178.604 176.094 -0.085 0.000 1.048 137 V CA 1.676 63.905 62.300 -0.118 0.000 1.049 137 V CB -0.669 31.111 31.823 -0.071 0.000 0.672 137 V HN 0.554 nan 8.190 nan 0.000 0.457 138 A N -1.537 121.252 122.820 -0.052 0.000 2.172 138 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 138 A C 2.270 179.834 177.584 -0.033 0.000 1.154 138 A CA 1.715 53.734 52.037 -0.031 0.000 0.701 138 A CB -0.284 18.704 19.000 -0.020 0.000 0.789 138 A HN 0.429 nan 8.150 nan 0.000 0.465 139 S N -0.826 114.841 115.700 -0.054 0.000 2.554 139 S HA 0.387 4.857 4.470 -0.000 0.000 0.226 139 S C 0.303 174.858 174.600 -0.076 0.000 0.980 139 S CA -0.415 57.755 58.200 -0.049 0.000 0.939 139 S CB -0.276 62.898 63.200 -0.042 0.000 0.832 139 S HN 0.438 nan 8.310 nan 0.000 0.486 140 L N 3.457 124.603 121.223 -0.128 0.000 2.350 140 L HA 0.468 4.808 4.340 -0.000 0.000 0.275 140 L C 0.384 177.268 176.870 0.023 0.000 1.099 140 L CA -0.275 54.429 54.840 -0.228 0.000 0.808 140 L CB 0.717 42.404 42.059 -0.620 0.000 1.149 140 L HN 0.433 nan 8.230 nan 0.000 0.442 141 N N 1.619 120.442 118.700 0.206 0.000 3.418 141 N HA 0.336 5.076 4.740 -0.000 0.000 0.316 141 N C 0.221 176.024 175.510 0.488 0.000 1.601 141 N CA -0.543 52.699 53.050 0.318 0.000 0.805 141 N CB 1.395 39.977 38.487 0.159 0.000 1.873 141 N HN 0.390 nan 8.380 nan 0.000 0.615 142 A N -0.532 122.439 122.820 0.252 0.000 2.119 142 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 142 A C 0.618 178.297 177.584 0.159 0.000 1.153 142 A CA 1.253 53.381 52.037 0.152 0.000 0.692 142 A CB -0.453 18.588 19.000 0.069 0.000 0.799 142 A HN 0.606 nan 8.150 nan 0.000 0.458 143 D N -0.372 120.132 120.400 0.174 0.000 2.363 143 D HA 0.146 4.786 4.640 -0.000 0.000 0.214 143 D C -0.003 176.378 176.300 0.136 0.000 1.093 143 D CA 0.120 54.205 54.000 0.142 0.000 0.837 143 D CB 0.232 41.092 40.800 0.101 0.000 0.948 143 D HN 0.136 nan 8.370 nan 0.000 0.507 144 S N 0.784 116.611 115.700 0.213 0.000 2.560 144 S HA 0.001 4.471 4.470 -0.000 0.000 0.284 144 S C 0.765 175.327 174.600 -0.063 0.000 1.327 144 S CA -0.017 58.240 58.200 0.095 0.000 1.055 144 S CB 0.823 64.105 63.200 0.137 0.000 0.868 144 S HN 0.052 nan 8.310 nan 0.000 0.506 145 E N 2.451 122.471 120.200 -0.300 0.000 2.392 145 E HA 0.150 4.500 4.350 -0.000 0.000 0.307 145 E C -1.410 174.881 176.600 -0.515 0.000 1.505 145 E CA 0.124 56.271 56.400 -0.421 0.000 1.716 145 E CB -0.007 29.582 29.700 -0.185 0.000 1.450 145 E HN 0.399 nan 8.360 nan 0.000 0.484 146 Y N -0.634 119.620 120.300 -0.076 0.000 2.331 146 Y HA 0.424 4.974 4.550 -0.000 0.000 0.334 146 Y C 0.809 176.815 175.900 0.177 0.000 0.960 146 Y CA -1.119 57.054 58.100 0.122 0.000 1.130 146 Y CB 1.706 40.275 38.460 0.182 0.000 1.164 146 Y HN 0.188 nan 8.280 nan 0.000 0.458 147 A N 2.462 125.523 122.820 0.401 0.000 2.030 147 A HA 0.623 4.943 4.320 -0.000 0.000 0.215 147 A C 0.789 178.581 177.584 0.346 0.000 1.164 147 A CA 1.065 53.347 52.037 0.408 0.000 0.697 147 A CB 0.054 19.317 19.000 0.439 0.000 0.827 147 A HN 0.730 nan 8.150 nan 0.000 0.457 148 A N -0.923 122.085 122.820 0.313 0.000 2.612 148 A HA 0.624 4.944 4.320 -0.000 0.000 0.293 148 A C -1.265 176.473 177.584 0.256 0.000 1.075 148 A CA -0.444 51.756 52.037 0.271 0.000 0.680 148 A CB 0.717 19.797 19.000 0.132 0.000 1.279 148 A HN 0.112 nan 8.150 nan 0.000 0.411 149 I N 1.780 122.497 120.570 0.246 0.000 2.354 149 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 149 I C -1.220 175.060 176.117 0.272 0.000 1.007 149 I CA -0.116 61.306 61.300 0.203 0.000 1.167 149 I CB 1.087 39.199 38.000 0.187 0.000 1.320 149 I HN 0.626 nan 8.210 nan 0.000 0.458 150 F N 8.069 128.056 119.950 0.061 0.000 2.415 150 F HA 0.456 4.983 4.527 -0.000 0.000 0.348 150 F C -0.350 175.475 175.800 0.043 0.000 1.119 150 F CA -0.979 57.053 58.000 0.054 0.000 1.069 150 F CB 1.309 40.326 39.000 0.028 0.000 1.124 150 F HN 0.060 nan 8.300 nan 0.000 0.472 151 V N 8.915 128.656 119.914 -0.287 0.000 2.276 151 V HA 0.294 4.414 4.120 -0.000 0.000 0.268 151 V C -2.099 173.596 176.094 -0.664 0.000 1.032 151 V CA -1.601 60.452 62.300 -0.412 0.000 0.810 151 V CB 0.609 32.331 31.823 -0.168 0.000 1.060 151 V HN 0.608 nan 8.190 nan 0.000 0.446 152 P HA 0.205 nan 4.420 nan 0.000 0.271 152 P C 0.452 177.548 177.300 -0.341 0.000 1.244 152 P CA 0.373 63.040 63.100 -0.722 0.000 0.793 152 P CB 1.314 32.663 31.700 -0.585 0.000 0.984 153 G N -1.229 107.454 108.800 -0.197 0.000 2.630 153 G HA2 0.583 4.543 3.960 -0.000 0.000 0.223 153 G HA3 0.583 4.543 3.960 -0.000 0.000 0.223 153 G C 0.035 174.863 174.900 -0.121 0.000 1.434 153 G CA -0.389 44.617 45.100 -0.157 0.000 1.057 153 G HN 0.850 nan 8.290 nan 0.000 0.570 154 G N -2.666 106.080 108.800 -0.089 0.000 2.719 154 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 154 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 154 G C 0.307 175.087 174.900 -0.200 0.000 1.201 154 G CA 0.102 45.165 45.100 -0.061 0.000 0.768 154 G HN 0.817 nan 8.290 nan 0.000 0.629 155 H N 1.237 120.165 119.070 -0.238 0.000 2.560 155 H HA -0.045 4.511 4.556 -0.000 0.000 0.283 155 H C 2.593 177.773 175.328 -0.246 0.000 1.028 155 H CA 1.427 57.275 56.048 -0.334 0.000 1.221 155 H CB 0.128 29.799 29.762 -0.151 0.000 1.363 155 H HN 0.722 nan 8.280 nan 0.000 0.594 156 G N 0.565 109.276 108.800 -0.148 0.000 2.443 156 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.219 156 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.219 156 G C 1.888 176.700 174.900 -0.146 0.000 1.131 156 G CA 0.571 45.572 45.100 -0.164 0.000 0.775 156 G HN 0.423 nan 8.290 nan 0.000 0.547 157 A N 0.288 123.001 122.820 -0.177 0.000 2.121 157 A HA 0.223 4.543 4.320 -0.000 0.000 0.218 157 A C 2.296 179.814 177.584 -0.109 0.000 1.154 157 A CA 0.691 52.629 52.037 -0.165 0.000 0.679 157 A CB -0.210 18.660 19.000 -0.217 0.000 0.795 157 A HN 0.379 nan 8.150 nan 0.000 0.458 158 L N -0.340 120.818 121.223 -0.108 0.000 2.109 158 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 158 L C 0.358 177.321 176.870 0.155 0.000 1.086 158 L CA 0.354 55.204 54.840 0.016 0.000 0.760 158 L CB -0.473 41.516 42.059 -0.116 0.000 0.910 158 L HN 0.302 nan 8.230 nan 0.000 0.437 159 I N 0.400 121.009 120.570 0.066 0.000 2.421 159 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 159 I C 1.320 177.463 176.117 0.045 0.000 1.089 159 I CA 0.425 61.772 61.300 0.078 0.000 1.354 159 I CB 0.173 38.194 38.000 0.034 0.000 1.413 159 I HN 0.298 nan 8.210 nan 0.000 0.513 160 G N 4.984 113.822 108.800 0.063 0.000 3.206 160 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 160 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 160 G C 0.800 175.717 174.900 0.027 0.000 1.350 160 G CA 0.232 45.350 45.100 0.030 0.000 0.836 160 G HN 0.512 nan 8.290 nan 0.000 0.548 161 L N 1.548 122.784 121.223 0.021 0.000 2.013 161 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 161 L C -0.004 176.893 176.870 0.046 0.000 1.073 161 L CA 2.410 57.260 54.840 0.016 0.000 0.753 161 L CB -1.713 40.337 42.059 -0.015 0.000 0.890 161 L HN 0.305 nan 8.230 nan 0.000 0.432 162 P HA -0.122 nan 4.420 nan 0.000 0.228 162 P C 0.767 178.094 177.300 0.045 0.000 1.151 162 P CA 1.141 64.289 63.100 0.079 0.000 0.770 162 P CB 0.054 31.823 31.700 0.114 0.000 0.786 163 E N -1.910 118.310 120.200 0.033 0.000 2.583 163 E HA 0.139 4.489 4.350 -0.000 0.000 0.213 163 E C 0.047 176.663 176.600 0.027 0.000 0.989 163 E CA 0.051 56.468 56.400 0.028 0.000 0.991 163 E CB 0.364 30.060 29.700 -0.006 0.000 1.040 163 E HN -0.005 nan 8.360 nan 0.000 0.481 164 S N 1.731 117.452 115.700 0.034 0.000 2.452 164 S HA 0.082 4.552 4.470 -0.000 0.000 0.284 164 S C 1.292 175.910 174.600 0.030 0.000 1.171 164 S CA -0.340 57.873 58.200 0.022 0.000 1.064 164 S CB 0.738 63.948 63.200 0.017 0.000 0.967 164 S HN 0.073 nan 8.310 nan 0.000 0.484 165 Q N 3.194 123.001 119.800 0.012 0.000 2.224 165 Q HA -0.120 4.220 4.340 -0.000 0.000 0.203 165 Q C 0.590 176.603 176.000 0.021 0.000 0.970 165 Q CA 1.074 56.886 55.803 0.015 0.000 0.865 165 Q CB -0.133 28.600 28.738 -0.008 0.000 0.922 165 Q HN 0.667 nan 8.270 nan 0.000 0.445 166 D N 0.968 121.374 120.400 0.011 0.000 2.117 166 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 166 D C 2.113 178.423 176.300 0.015 0.000 0.982 166 D CA 0.870 54.873 54.000 0.006 0.000 0.828 166 D CB 0.007 40.802 40.800 -0.008 0.000 0.967 166 D HN 0.056 nan 8.370 nan 0.000 0.464 167 V N 1.611 121.540 119.914 0.025 0.000 2.358 167 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 167 V C 2.552 178.690 176.094 0.072 0.000 1.047 167 V CA 1.670 63.996 62.300 0.043 0.000 1.035 167 V CB -0.654 31.197 31.823 0.047 0.000 0.658 167 V HN 0.155 nan 8.190 nan 0.000 0.452 168 A N 0.123 122.988 122.820 0.075 0.000 1.865 168 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 168 A C 2.453 180.085 177.584 0.080 0.000 1.191 168 A CA 2.400 54.488 52.037 0.085 0.000 0.623 168 A CB -0.985 18.067 19.000 0.087 0.000 0.826 168 A HN 0.588 nan 8.150 nan 0.000 0.444 169 A N -0.261 122.599 122.820 0.067 0.000 1.908 169 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 169 A C 2.542 180.191 177.584 0.109 0.000 1.181 169 A CA 2.471 54.553 52.037 0.076 0.000 0.627 169 A CB -1.152 17.877 19.000 0.047 0.000 0.818 169 A HN 1.158 nan 8.150 nan 0.000 0.445 170 A N -0.203 122.664 122.820 0.078 0.000 1.865 170 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 170 A C 2.204 179.906 177.584 0.195 0.000 1.191 170 A CA 1.633 53.727 52.037 0.095 0.000 0.623 170 A CB -0.752 18.261 19.000 0.022 0.000 0.826 170 A HN 0.485 nan 8.150 nan 0.000 0.444 171 L N -0.748 120.557 121.223 0.136 0.000 2.042 171 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 171 L C 3.008 179.929 176.870 0.085 0.000 1.076 171 L CA 1.521 56.424 54.840 0.105 0.000 0.749 171 L CB -0.678 41.425 42.059 0.072 0.000 0.893 171 L HN 0.479 nan 8.230 nan 0.000 0.432 172 Q N -0.788 119.070 119.800 0.097 0.000 2.014 172 Q HA -0.301 4.039 4.340 -0.000 0.000 0.207 172 Q C 1.933 178.000 176.000 0.111 0.000 0.993 172 Q CA 2.587 58.437 55.803 0.079 0.000 0.850 172 Q CB -0.626 28.167 28.738 0.091 0.000 0.916 172 Q HN 0.590 nan 8.270 nan 0.000 0.417 173 W N 1.133 122.433 121.300 0.000 0.000 2.289 173 W HA -0.356 4.304 4.660 -0.000 0.000 0.331 173 W C 2.413 178.935 176.519 0.005 0.000 1.283 173 W CA 3.008 60.359 57.345 0.010 0.000 1.252 173 W CB -0.747 28.728 29.460 0.025 0.000 1.153 173 W HN 0.221 nan 8.180 nan 0.000 0.467 174 A N 0.371 123.301 122.820 0.183 0.000 1.881 174 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 174 A C 1.994 179.419 177.584 -0.266 0.000 1.215 174 A CA 3.005 54.979 52.037 -0.106 0.000 0.648 174 A CB -1.328 17.766 19.000 0.157 0.000 0.832 174 A HN 0.473 nan 8.150 nan 0.000 0.455 175 I N -0.099 120.373 120.570 -0.164 0.000 2.315 175 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 175 I C 2.401 178.412 176.117 -0.176 0.000 1.117 175 I CA 1.812 63.005 61.300 -0.179 0.000 1.404 175 I CB -0.253 37.644 38.000 -0.171 0.000 1.071 175 I HN 0.517 nan 8.210 nan 0.000 0.419 176 K N 1.039 121.335 120.400 -0.173 0.000 2.209 176 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 176 K C 1.198 177.666 176.600 -0.219 0.000 1.048 176 K CA 1.631 57.826 56.287 -0.153 0.000 0.940 176 K CB -0.094 32.344 32.500 -0.103 0.000 0.729 176 K HN 0.275 nan 8.250 nan 0.000 0.451 177 N N 1.282 119.756 118.700 -0.377 0.000 2.273 177 N HA -0.014 4.726 4.740 -0.000 0.000 0.231 177 N C -0.877 174.444 175.510 -0.316 0.000 1.134 177 N CA 0.337 53.148 53.050 -0.398 0.000 0.856 177 N CB 0.441 38.517 38.487 -0.684 0.000 1.068 177 N HN 0.245 nan 8.380 nan 0.000 0.510 178 D N 1.106 121.352 120.400 -0.257 0.000 2.689 178 D HA -0.158 4.482 4.640 -0.000 0.000 0.237 178 D C -0.389 175.761 176.300 -0.250 0.000 1.148 178 D CA 0.794 54.662 54.000 -0.220 0.000 0.656 178 D CB -0.275 40.428 40.800 -0.161 0.000 1.050 178 D HN 0.126 nan 8.370 nan 0.000 0.426 179 R N -0.307 120.032 120.500 -0.268 0.000 2.691 179 R HA 0.564 4.904 4.340 -0.000 0.000 0.259 179 R C 0.262 176.465 176.300 -0.162 0.000 1.048 179 R CA -0.613 55.394 56.100 -0.156 0.000 1.086 179 R CB 0.131 30.356 30.300 -0.124 0.000 1.166 179 R HN 0.046 nan 8.270 nan 0.000 0.526 180 F N -0.032 119.917 119.950 -0.001 0.000 2.412 180 F HA 0.209 4.736 4.527 -0.000 0.000 0.348 180 F C 0.504 176.320 175.800 0.027 0.000 1.102 180 F CA -0.208 57.792 58.000 -0.000 0.000 1.196 180 F CB 0.977 39.965 39.000 -0.019 0.000 1.144 180 F HN -0.098 nan 8.300 nan 0.000 0.541 181 V N 5.568 125.589 119.914 0.178 0.000 2.409 181 V HA 0.439 4.559 4.120 -0.000 0.000 0.291 181 V C -0.183 176.057 176.094 0.244 0.000 1.020 181 V CA -0.708 61.689 62.300 0.162 0.000 0.848 181 V CB 1.428 33.243 31.823 -0.013 0.000 0.990 181 V HN 0.488 nan 8.190 nan 0.000 0.430 182 I N 3.682 124.441 120.570 0.316 0.000 2.436 182 I HA 0.684 4.854 4.170 -0.000 0.000 0.289 182 I C -0.013 176.362 176.117 0.430 0.000 1.010 182 I CA 0.047 61.562 61.300 0.359 0.000 1.098 182 I CB 2.056 40.237 38.000 0.301 0.000 1.266 182 I HN 0.612 nan 8.210 nan 0.000 0.434 183 S N 6.087 121.987 115.700 0.334 0.000 2.596 183 S HA 0.896 5.366 4.470 -0.000 0.000 0.270 183 S C -1.368 173.321 174.600 0.147 0.000 1.155 183 S CA -0.613 57.691 58.200 0.173 0.000 0.827 183 S CB 1.795 65.022 63.200 0.045 0.000 1.130 183 S HN 0.584 nan 8.310 nan 0.000 0.467 184 L N -0.018 121.233 121.223 0.046 0.000 2.622 184 L HA 0.824 5.164 4.340 -0.000 0.000 0.258 184 L C 0.405 177.261 176.870 -0.024 0.000 0.996 184 L CA -0.879 53.991 54.840 0.050 0.000 0.858 184 L CB 0.870 42.984 42.059 0.093 0.000 1.449 184 L HN 0.913 nan 8.230 nan 0.000 0.411 185 C N 0.519 119.826 119.300 0.012 0.000 0.296 185 C HA -0.299 4.161 4.460 -0.000 0.000 0.022 185 C C 1.761 176.622 174.990 -0.214 0.000 0.198 185 C CA 1.887 60.897 59.018 -0.013 0.000 0.507 185 C CB -1.831 25.886 27.740 -0.038 0.000 3.212 185 C HN 1.183 nan 8.230 nan 0.000 1.117 186 H N 0.644 119.492 119.070 -0.369 0.000 2.529 186 H HA 0.292 4.848 4.556 -0.000 0.000 0.277 186 H C 1.617 176.584 175.328 -0.601 0.000 1.004 186 H CA 1.099 56.693 56.048 -0.757 0.000 1.167 186 H CB -0.277 28.956 29.762 -0.881 0.000 1.445 186 H HN 0.726 nan 8.280 nan 0.000 0.554 187 G N 1.946 110.557 108.800 -0.314 0.000 2.491 187 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.218 187 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.218 187 G C -0.608 173.997 174.900 -0.491 0.000 1.180 187 G CA 0.374 45.272 45.100 -0.336 0.000 0.774 187 G HN 0.319 nan 8.290 nan 0.000 0.562 188 P HA 0.012 nan 4.420 nan 0.000 0.229 188 P C 1.809 178.816 177.300 -0.488 0.000 1.150 188 P CA 1.236 63.744 63.100 -0.986 0.000 0.765 188 P CB -0.112 31.406 31.700 -0.303 0.000 0.783 189 A N 0.406 123.080 122.820 -0.242 0.000 1.972 189 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 189 A C 2.298 179.894 177.584 0.020 0.000 1.169 189 A CA 1.825 53.882 52.037 0.033 0.000 0.635 189 A CB -1.454 17.494 19.000 -0.087 0.000 0.810 189 A HN 0.226 nan 8.150 nan 0.000 0.446 190 A N -0.311 122.421 122.820 -0.147 0.000 1.917 190 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 190 A C 1.795 179.468 177.584 0.147 0.000 1.182 190 A CA 1.804 53.821 52.037 -0.033 0.000 0.633 190 A CB -0.900 18.049 19.000 -0.085 0.000 0.819 190 A HN 0.497 nan 8.150 nan 0.000 0.448 191 F N -0.546 119.451 119.950 0.078 0.000 2.287 191 F HA -0.139 4.388 4.527 -0.000 0.000 0.301 191 F C 1.790 177.635 175.800 0.074 0.000 1.069 191 F CA 0.133 58.173 58.000 0.067 0.000 1.372 191 F CB -1.119 37.923 39.000 0.070 0.000 1.056 191 F HN 0.092 nan 8.300 nan 0.000 0.523 192 L N 0.056 121.433 121.223 0.257 0.000 2.447 192 L HA -0.110 4.230 4.340 -0.000 0.000 0.225 192 L C 2.416 179.353 176.870 0.112 0.000 1.148 192 L CA 1.196 56.135 54.840 0.165 0.000 0.808 192 L CB -1.828 40.325 42.059 0.157 0.000 0.928 192 L HN 0.147 nan 8.230 nan 0.000 0.448 193 A N -1.183 121.722 122.820 0.142 0.000 2.066 193 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 193 A C 2.016 179.687 177.584 0.144 0.000 1.157 193 A CA 0.740 52.859 52.037 0.137 0.000 0.670 193 A CB -0.448 18.626 19.000 0.123 0.000 0.804 193 A HN 0.417 nan 8.150 nan 0.000 0.453 194 L N -1.121 120.172 121.223 0.117 0.000 2.612 194 L HA 0.128 4.468 4.340 -0.000 0.000 0.230 194 L C 2.191 179.084 176.870 0.038 0.000 1.140 194 L CA -0.057 54.834 54.840 0.085 0.000 0.896 194 L CB -0.305 41.790 42.059 0.059 0.000 1.065 194 L HN 0.322 nan 8.230 nan 0.000 0.447 195 R N -0.284 120.197 120.500 -0.031 0.000 2.127 195 R HA -0.179 4.160 4.340 -0.000 0.000 0.238 195 R C 1.786 177.913 176.300 -0.288 0.000 1.134 195 R CA 1.692 57.663 56.100 -0.216 0.000 0.975 195 R CB -0.092 29.949 30.300 -0.432 0.000 0.865 195 R HN 0.518 nan 8.270 nan 0.000 0.447 196 H N -2.099 116.984 119.070 0.022 0.000 2.476 196 H HA 0.205 4.761 4.556 -0.000 0.000 0.292 196 H C 1.355 176.694 175.328 0.018 0.000 1.019 196 H CA 0.507 56.564 56.048 0.016 0.000 1.330 196 H CB -0.135 29.633 29.762 0.010 0.000 1.451 196 H HN 0.213 nan 8.280 nan 0.000 0.535 197 G N 0.702 109.585 108.800 0.139 0.000 2.529 197 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.234 197 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.234 197 G C 0.814 175.747 174.900 0.054 0.000 1.527 197 G CA 0.431 45.582 45.100 0.085 0.000 1.062 197 G HN 0.474 nan 8.290 nan 0.000 0.558 198 D N -1.275 119.150 120.400 0.042 0.000 2.249 198 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 198 D C 0.712 177.028 176.300 0.027 0.000 0.962 198 D CA 0.471 54.490 54.000 0.031 0.000 0.860 198 D CB -0.329 40.487 40.800 0.026 0.000 0.955 198 D HN 0.596 nan 8.370 nan 0.000 0.505 199 N N 0.876 119.592 118.700 0.026 0.000 2.531 199 N HA -0.096 4.644 4.740 -0.000 0.000 0.279 199 N C -2.163 173.356 175.510 0.014 0.000 1.267 199 N CA -0.170 52.891 53.050 0.019 0.000 0.663 199 N CB 0.039 38.540 38.487 0.023 0.000 0.886 199 N HN 0.074 nan 8.380 nan 0.000 0.544 200 P HA -0.000 nan 4.420 nan 0.000 0.242 200 P C 0.941 178.229 177.300 -0.020 0.000 1.197 200 P CA 0.289 63.385 63.100 -0.007 0.000 0.765 200 P CB 0.276 31.953 31.700 -0.038 0.000 0.936 201 L N -1.081 120.099 121.223 -0.071 0.000 2.667 201 L HA 0.246 4.586 4.340 -0.000 0.000 0.232 201 L C 0.449 177.400 176.870 0.135 0.000 1.138 201 L CA -0.367 54.381 54.840 -0.154 0.000 0.921 201 L CB -1.471 40.382 42.059 -0.344 0.000 1.180 201 L HN -0.115 nan 8.230 nan 0.000 0.487 202 N N 0.718 119.498 118.700 0.134 0.000 2.454 202 N HA 0.278 5.018 4.740 -0.000 0.000 0.260 202 N C 1.127 176.726 175.510 0.148 0.000 1.218 202 N CA 1.195 54.316 53.050 0.119 0.000 0.904 202 N CB 0.432 38.959 38.487 0.067 0.000 1.065 202 N HN 0.290 nan 8.380 nan 0.000 0.462 203 G N 1.546 110.410 108.800 0.107 0.000 2.225 203 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 203 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 203 G C -0.618 174.286 174.900 0.006 0.000 1.060 203 G CA 0.150 45.275 45.100 0.042 0.000 0.833 203 G HN 0.591 nan 8.290 nan 0.000 0.498 204 Y N 0.004 120.309 120.300 0.008 0.000 2.488 204 Y HA 0.676 5.226 4.550 -0.000 0.000 0.325 204 Y C 0.842 176.777 175.900 0.057 0.000 1.204 204 Y CA -0.337 57.776 58.100 0.021 0.000 1.229 204 Y CB 2.106 40.560 38.460 -0.010 0.000 1.274 204 Y HN 0.161 nan 8.280 nan 0.000 0.493 205 S N 2.827 118.685 115.700 0.263 0.000 2.503 205 S HA 0.774 5.244 4.470 -0.000 0.000 0.301 205 S C -1.048 173.736 174.600 0.307 0.000 1.087 205 S CA -0.653 57.675 58.200 0.212 0.000 1.042 205 S CB 0.799 64.088 63.200 0.149 0.000 1.043 205 S HN 0.510 nan 8.310 nan 0.000 0.489 206 I N -1.712 118.985 120.570 0.213 0.000 3.195 206 I HA 0.717 4.886 4.170 -0.000 0.000 0.313 206 I C -1.112 175.090 176.117 0.141 0.000 1.237 206 I CA -0.936 60.520 61.300 0.259 0.000 0.963 206 I CB 1.565 39.742 38.000 0.295 0.000 1.278 206 I HN 0.453 nan 8.210 nan 0.000 0.460 207 C N 2.636 122.037 119.300 0.169 0.000 2.366 207 C HA 0.993 5.453 4.460 -0.000 0.000 0.345 207 C C 0.382 175.444 174.990 0.120 0.000 1.209 207 C CA 0.264 59.344 59.018 0.103 0.000 2.050 207 C CB 0.747 28.555 27.740 0.115 0.000 2.359 207 C HN 0.993 nan 8.230 nan 0.000 0.527 208 A N 1.722 124.595 122.820 0.088 0.000 2.608 208 A HA 0.648 4.968 4.320 -0.000 0.000 0.292 208 A C -1.053 176.601 177.584 0.117 0.000 1.066 208 A CA -0.509 51.615 52.037 0.144 0.000 0.676 208 A CB 0.356 19.481 19.000 0.209 0.000 1.277 208 A HN 0.744 nan 8.150 nan 0.000 0.413 209 F N 2.973 122.924 119.950 0.002 0.000 2.578 209 F HA 0.387 4.914 4.527 -0.000 0.000 0.381 209 F C -1.659 174.132 175.800 -0.016 0.000 1.069 209 F CA -0.929 57.028 58.000 -0.072 0.000 1.231 209 F CB 0.825 39.624 39.000 -0.334 0.000 1.086 209 F HN 0.311 nan 8.300 nan 0.000 0.564 210 P HA 0.044 nan 4.420 nan 0.000 0.276 210 P C -0.276 177.012 177.300 -0.020 0.000 1.230 210 P CA -0.106 62.869 63.100 -0.208 0.000 0.776 210 P CB 1.038 32.567 31.700 -0.285 0.000 0.888 211 D N 2.939 123.331 120.400 -0.013 0.000 2.104 211 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 211 D C 2.090 178.407 176.300 0.028 0.000 0.994 211 D CA 2.034 56.081 54.000 0.078 0.000 0.830 211 D CB -0.788 39.963 40.800 -0.081 0.000 0.959 211 D HN 0.444 nan 8.370 nan 0.000 0.452 212 A N 0.773 123.555 122.820 -0.063 0.000 1.986 212 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 212 A C 2.258 179.851 177.584 0.015 0.000 1.171 212 A CA 2.354 54.355 52.037 -0.060 0.000 0.640 212 A CB -0.629 18.324 19.000 -0.078 0.000 0.811 212 A HN 0.265 nan 8.150 nan 0.000 0.451 213 A N -0.931 121.903 122.820 0.025 0.000 2.016 213 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 213 A C 1.760 179.548 177.584 0.340 0.000 1.162 213 A CA 1.463 53.551 52.037 0.086 0.000 0.662 213 A CB -0.301 18.574 19.000 -0.208 0.000 0.812 213 A HN 0.418 nan 8.150 nan 0.000 0.450 214 D N -0.225 120.474 120.400 0.498 0.000 2.224 214 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 214 D C 1.657 178.198 176.300 0.402 0.000 0.965 214 D CA 0.917 55.236 54.000 0.531 0.000 0.852 214 D CB -0.073 41.133 40.800 0.678 0.000 0.947 214 D HN 0.384 nan 8.370 nan 0.000 0.494 215 K N 0.090 120.686 120.400 0.326 0.000 2.442 215 K HA -0.005 4.315 4.320 -0.000 0.000 0.198 215 K C 1.712 178.481 176.600 0.281 0.000 1.042 215 K CA 0.729 57.196 56.287 0.300 0.000 0.958 215 K CB 0.307 32.843 32.500 0.060 0.000 0.766 215 K HN 0.112 nan 8.250 nan 0.000 0.474 216 Q N -1.374 118.545 119.800 0.200 0.000 2.245 216 Q HA 0.034 4.374 4.340 -0.000 0.000 0.236 216 Q C 1.466 177.537 176.000 0.118 0.000 0.842 216 Q CA 0.617 56.510 55.803 0.149 0.000 0.945 216 Q CB 1.124 29.931 28.738 0.115 0.000 1.122 216 Q HN 0.363 nan 8.270 nan 0.000 0.506 217 T N 0.019 114.642 114.554 0.115 0.000 2.788 217 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 217 T C -1.139 173.583 174.700 0.037 0.000 1.044 217 T CA 0.739 62.894 62.100 0.092 0.000 1.139 217 T CB -1.445 67.462 68.868 0.064 0.000 0.867 217 T HN 0.076 nan 8.240 nan 0.000 0.454 218 P HA -0.087 nan 4.420 nan 0.000 0.216 218 P C 1.489 178.728 177.300 -0.101 0.000 1.150 218 P CA 1.091 64.070 63.100 -0.202 0.000 0.843 218 P CB -0.119 31.294 31.700 -0.479 0.000 0.787 219 E N -0.637 119.547 120.200 -0.027 0.000 2.265 219 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 219 E C 1.564 178.172 176.600 0.013 0.000 0.996 219 E CA 0.846 57.249 56.400 0.004 0.000 0.832 219 E CB -0.249 29.477 29.700 0.042 0.000 0.756 219 E HN 0.391 nan 8.360 nan 0.000 0.491 220 I N -4.756 115.854 120.570 0.067 0.000 4.025 220 I HA 0.387 4.557 4.170 -0.000 0.000 0.336 220 I C 0.980 177.182 176.117 0.141 0.000 1.390 220 I CA 0.407 61.783 61.300 0.127 0.000 1.099 220 I CB 0.729 38.904 38.000 0.291 0.000 1.049 220 I HN 0.028 nan 8.210 nan 0.000 0.394 221 G N 1.443 110.270 108.800 0.045 0.000 2.136 221 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.242 221 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.242 221 G C 0.425 175.315 174.900 -0.016 0.000 0.989 221 G CA 0.538 45.628 45.100 -0.016 0.000 0.682 221 G HN 0.568 nan 8.290 nan 0.000 0.522 222 Y N 0.358 120.590 120.300 -0.113 0.000 2.242 222 Y HA 0.424 4.974 4.550 -0.000 0.000 0.291 222 Y C 1.676 177.297 175.900 -0.465 0.000 1.137 222 Y CA 1.933 59.922 58.100 -0.185 0.000 1.181 222 Y CB 0.133 38.526 38.460 -0.111 0.000 0.989 222 Y HN 0.367 nan 8.280 nan 0.000 0.527 223 M N -0.858 118.434 119.600 -0.514 0.000 2.644 223 M HA 0.291 4.771 4.480 -0.000 0.000 0.304 223 M C -1.943 174.094 176.300 -0.438 0.000 1.215 223 M CA -1.910 52.884 55.300 -0.843 0.000 0.871 223 M CB 2.128 34.107 32.600 -1.034 0.000 1.740 223 M HN -0.289 nan 8.290 nan 0.000 0.464 224 P HA 0.189 nan 4.420 nan 0.000 0.245 224 P C 0.000 177.158 177.300 -0.238 0.000 1.206 224 P CA 0.376 63.310 63.100 -0.275 0.000 0.781 224 P CB 0.406 32.047 31.700 -0.098 0.000 0.994 225 G N -1.904 106.742 108.800 -0.257 0.000 2.550 225 G HA2 0.259 4.219 3.960 -0.000 0.000 0.293 225 G HA3 0.259 4.219 3.960 -0.000 0.000 0.293 225 G C -1.560 173.168 174.900 -0.285 0.000 1.402 225 G CA -0.575 44.389 45.100 -0.227 0.000 0.784 225 G HN -0.101 nan 8.290 nan 0.000 0.482 226 H N -0.515 118.535 119.070 -0.034 0.000 2.546 226 H HA 0.413 4.969 4.556 -0.000 0.000 0.365 226 H C 0.244 175.532 175.328 -0.066 0.000 1.220 226 H CA -0.041 56.004 56.048 -0.005 0.000 1.386 226 H CB 1.323 31.133 29.762 0.080 0.000 1.510 226 H HN 0.194 nan 8.280 nan 0.000 0.591 227 L N 0.873 122.075 121.223 -0.035 0.000 2.395 227 L HA 0.041 4.380 4.340 -0.000 0.000 0.269 227 L C 1.810 178.506 176.870 -0.290 0.000 1.133 227 L CA -0.350 54.322 54.840 -0.280 0.000 0.812 227 L CB 0.881 42.607 42.059 -0.556 0.000 1.125 227 L HN 0.754 nan 8.230 nan 0.000 0.452 228 T N -2.337 112.124 114.554 -0.154 0.000 2.904 228 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 228 T C 0.267 175.043 174.700 0.127 0.000 1.059 228 T CA 0.244 62.377 62.100 0.055 0.000 1.137 228 T CB 0.011 69.005 68.868 0.211 0.000 0.879 228 T HN 0.659 nan 8.240 nan 0.000 0.467 229 W N -0.519 120.673 121.300 -0.179 0.000 3.047 229 W HA 0.654 5.314 4.660 -0.000 0.000 0.341 229 W C -2.219 174.136 176.519 -0.274 0.000 1.225 229 W CA -2.225 55.057 57.345 -0.105 0.000 1.150 229 W CB 0.599 30.073 29.460 0.025 0.000 1.470 229 W HN -0.138 nan 8.180 nan 0.000 0.578 230 Y N 2.365 122.851 120.300 0.309 0.000 2.326 230 Y HA 0.169 4.719 4.550 -0.000 0.000 0.329 230 Y C 1.110 177.189 175.900 0.299 0.000 0.973 230 Y CA -1.124 57.075 58.100 0.164 0.000 1.162 230 Y CB 1.152 39.680 38.460 0.114 0.000 1.147 230 Y HN 0.351 nan 8.280 nan 0.000 0.456 231 F N 0.432 120.500 119.950 0.196 0.000 2.216 231 F HA 0.075 4.602 4.527 -0.000 0.000 0.300 231 F C 1.636 177.583 175.800 0.245 0.000 1.085 231 F CA 1.375 59.581 58.000 0.343 0.000 1.326 231 F CB -0.943 38.182 39.000 0.209 0.000 1.027 231 F HN 0.525 nan 8.300 nan 0.000 0.497 232 G N 0.528 108.796 108.800 -0.886 0.000 2.480 232 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.216 232 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.216 232 G C 1.451 176.223 174.900 -0.214 0.000 1.200 232 G CA 1.177 45.849 45.100 -0.713 0.000 0.782 232 G HN 0.500 nan 8.290 nan 0.000 0.554 233 E N 0.533 120.692 120.200 -0.070 0.000 2.070 233 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 233 E C 2.342 178.973 176.600 0.053 0.000 1.004 233 E CA 1.757 58.164 56.400 0.011 0.000 0.805 233 E CB -0.239 29.501 29.700 0.067 0.000 0.744 233 E HN 0.350 nan 8.360 nan 0.000 0.451 234 E N 0.337 120.611 120.200 0.124 0.000 2.085 234 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 234 E C 2.279 178.943 176.600 0.106 0.000 0.994 234 E CA 1.058 57.544 56.400 0.143 0.000 0.801 234 E CB -0.402 29.446 29.700 0.247 0.000 0.743 234 E HN 0.417 nan 8.360 nan 0.000 0.453 235 L N 0.457 121.742 121.223 0.102 0.000 2.141 235 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 235 L C 2.337 179.249 176.870 0.069 0.000 1.094 235 L CA 0.998 55.903 54.840 0.109 0.000 0.763 235 L CB -0.174 41.959 42.059 0.125 0.000 0.908 235 L HN 0.072 nan 8.230 nan 0.000 0.437 236 K N 0.070 120.489 120.400 0.031 0.000 2.057 236 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 236 K C 2.085 178.702 176.600 0.028 0.000 1.049 236 K CA 1.213 57.513 56.287 0.021 0.000 0.931 236 K CB -0.028 32.471 32.500 -0.002 0.000 0.714 236 K HN 0.264 nan 8.250 nan 0.000 0.440 237 K N 0.528 120.948 120.400 0.032 0.000 2.097 237 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 237 K C 1.925 178.541 176.600 0.026 0.000 1.050 237 K CA 0.863 57.166 56.287 0.027 0.000 0.938 237 K CB -0.069 32.448 32.500 0.028 0.000 0.718 237 K HN 0.172 nan 8.250 nan 0.000 0.442 238 M N 0.388 120.011 119.600 0.038 0.000 2.686 238 M HA -0.039 4.441 4.480 -0.000 0.000 0.246 238 M C 0.161 176.490 176.300 0.048 0.000 1.096 238 M CA 0.769 56.091 55.300 0.038 0.000 1.076 238 M CB -0.079 32.556 32.600 0.057 0.000 1.504 238 M HN 0.463 nan 8.290 nan 0.000 0.524 239 G N 1.215 110.043 108.800 0.046 0.000 2.137 239 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.237 239 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.237 239 G C -0.037 174.903 174.900 0.067 0.000 1.002 239 G CA 0.042 45.170 45.100 0.046 0.000 0.702 239 G HN 0.462 nan 8.290 nan 0.000 0.515 240 M N -0.101 119.549 119.600 0.083 0.000 2.423 240 M HA 0.384 4.864 4.480 -0.000 0.000 0.335 240 M C 0.077 176.427 176.300 0.082 0.000 1.177 240 M CA -0.790 54.578 55.300 0.113 0.000 1.038 240 M CB 1.568 34.263 32.600 0.159 0.000 1.641 240 M HN 0.134 nan 8.290 nan 0.000 0.455 241 N N 2.574 121.326 118.700 0.087 0.000 2.501 241 N HA 0.399 5.138 4.740 -0.000 0.000 0.245 241 N C -1.474 174.058 175.510 0.036 0.000 0.974 241 N CA -0.268 52.809 53.050 0.044 0.000 0.941 241 N CB 0.455 38.958 38.487 0.026 0.000 1.122 241 N HN 0.568 nan 8.380 nan 0.000 0.507 242 I N 5.033 125.607 120.570 0.007 0.000 2.379 242 I HA 0.106 4.276 4.170 -0.000 0.000 0.290 242 I C 1.614 177.700 176.117 -0.052 0.000 1.063 242 I CA -0.278 61.012 61.300 -0.017 0.000 1.351 242 I CB 0.627 38.595 38.000 -0.053 0.000 1.410 242 I HN 0.659 nan 8.210 nan 0.000 0.505 243 I N 3.808 124.330 120.570 -0.080 0.000 3.226 243 I HA 0.078 4.248 4.170 -0.000 0.000 0.277 243 I C 0.736 176.791 176.117 -0.103 0.000 1.243 243 I CA 0.211 61.438 61.300 -0.123 0.000 1.459 243 I CB -0.216 37.635 38.000 -0.249 0.000 1.093 243 I HN 0.571 nan 8.210 nan 0.000 0.453 244 N N 1.756 120.404 118.700 -0.086 0.000 2.384 244 N HA 0.162 4.902 4.740 -0.000 0.000 0.301 244 N C -0.780 174.675 175.510 -0.092 0.000 1.133 244 N CA -0.229 52.773 53.050 -0.081 0.000 0.853 244 N CB 1.751 40.197 38.487 -0.068 0.000 1.241 244 N HN 0.254 nan 8.380 nan 0.000 0.502 245 D N -1.608 118.734 120.400 -0.096 0.000 2.540 245 D HA 0.135 4.775 4.640 -0.000 0.000 0.229 245 D C -1.009 175.214 176.300 -0.129 0.000 1.250 245 D CA -0.118 53.816 54.000 -0.111 0.000 0.817 245 D CB -0.129 40.617 40.800 -0.091 0.000 1.060 245 D HN 0.598 nan 8.370 nan 0.000 0.508 246 D N -0.292 120.029 120.400 -0.131 0.000 2.596 246 D HA 0.356 4.996 4.640 -0.000 0.000 0.234 246 D C -0.522 175.685 176.300 -0.154 0.000 1.181 246 D CA -0.743 53.173 54.000 -0.140 0.000 0.856 246 D CB 0.863 41.605 40.800 -0.096 0.000 1.498 246 D HN -0.034 nan 8.370 nan 0.000 0.446 247 I N 1.051 121.525 120.570 -0.160 0.000 2.281 247 I HA 0.231 4.401 4.170 -0.000 0.000 0.293 247 I C 0.723 176.797 176.117 -0.072 0.000 1.085 247 I CA -0.080 61.157 61.300 -0.105 0.000 1.257 247 I CB 0.794 38.749 38.000 -0.074 0.000 1.430 247 I HN 0.611 nan 8.210 nan 0.000 0.489 248 T N 0.048 114.573 114.554 -0.049 0.000 3.058 248 T HA 0.282 4.632 4.350 -0.000 0.000 0.278 248 T C 1.177 175.858 174.700 -0.032 0.000 0.974 248 T CA 0.215 62.267 62.100 -0.080 0.000 0.893 248 T CB 0.774 69.603 68.868 -0.065 0.000 1.138 248 T HN 0.773 nan 8.240 nan 0.000 0.529 249 G N 2.296 111.138 108.800 0.070 0.000 2.136 249 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.242 249 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.242 249 G C 0.042 174.993 174.900 0.085 0.000 0.989 249 G CA 0.040 45.225 45.100 0.141 0.000 0.682 249 G HN 0.845 nan 8.290 nan 0.000 0.522 250 R N 0.210 120.744 120.500 0.056 0.000 2.491 250 R HA 0.477 4.817 4.340 -0.000 0.000 0.283 250 R C 0.739 177.086 176.300 0.078 0.000 1.072 250 R CA 0.410 56.542 56.100 0.053 0.000 1.048 250 R CB 0.693 31.012 30.300 0.031 0.000 0.983 250 R HN 0.750 nan 8.270 nan 0.000 0.450 251 V N 1.592 121.558 119.914 0.087 0.000 2.881 251 V HA 0.590 4.710 4.120 -0.000 0.000 0.316 251 V C -0.678 175.520 176.094 0.173 0.000 1.070 251 V CA -0.695 61.670 62.300 0.110 0.000 0.976 251 V CB 1.806 33.671 31.823 0.070 0.000 1.038 251 V HN 0.926 nan 8.190 nan 0.000 0.446 252 H N 1.928 121.036 119.070 0.063 0.000 3.012 252 H HA 0.569 5.125 4.556 -0.000 0.000 0.367 252 H C -1.494 173.887 175.328 0.087 0.000 1.211 252 H CA -0.625 55.463 56.048 0.067 0.000 1.139 252 H CB 2.583 32.385 29.762 0.067 0.000 1.838 252 H HN 0.988 nan 8.280 nan 0.000 0.550 253 K N 2.804 122.768 120.400 -0.727 0.000 2.345 253 K HA 0.280 4.599 4.320 -0.000 0.000 0.255 253 K C -1.721 174.556 176.600 -0.539 0.000 0.934 253 K CA -0.655 55.380 56.287 -0.420 0.000 0.801 253 K CB 1.690 34.080 32.500 -0.183 0.000 1.137 253 K HN 0.388 nan 8.250 nan 0.000 0.424 254 D N 3.839 124.161 120.400 -0.131 0.000 2.346 254 D HA 0.351 4.991 4.640 -0.000 0.000 0.255 254 D C -0.212 176.149 176.300 0.101 0.000 1.276 254 D CA -0.119 53.891 54.000 0.016 0.000 0.941 254 D CB 0.399 41.319 40.800 0.200 0.000 1.199 254 D HN 0.854 nan 8.370 nan 0.000 0.537 255 R N 1.728 122.238 120.500 0.016 0.000 3.987 255 R HA -0.273 4.067 4.340 -0.000 0.000 0.298 255 R C 0.419 176.721 176.300 0.003 0.000 0.268 255 R CA 2.122 58.230 56.100 0.013 0.000 1.023 255 R CB -0.740 29.583 30.300 0.040 0.000 0.974 255 R HN 0.324 nan 8.270 nan 0.000 0.570 256 K N 0.523 120.901 120.400 -0.035 0.000 2.440 256 K HA 0.243 4.563 4.320 -0.000 0.000 0.206 256 K C -0.681 175.923 176.600 0.007 0.000 1.025 256 K CA -0.189 55.981 56.287 -0.194 0.000 1.135 256 K CB 0.568 32.698 32.500 -0.617 0.000 0.856 256 K HN 0.078 nan 8.250 nan 0.000 0.502 257 L N 2.061 123.330 121.223 0.077 0.000 2.283 257 L HA 0.354 4.693 4.340 -0.000 0.000 0.281 257 L C -1.192 175.766 176.870 0.147 0.000 1.033 257 L CA -0.446 54.440 54.840 0.076 0.000 0.848 257 L CB 0.399 42.446 42.059 -0.021 0.000 1.226 257 L HN -0.006 nan 8.230 nan 0.000 0.429 258 L N 5.130 126.461 121.223 0.180 0.000 2.287 258 L HA 0.714 5.054 4.340 -0.000 0.000 0.287 258 L C 0.116 177.095 176.870 0.182 0.000 1.022 258 L CA -0.455 54.477 54.840 0.154 0.000 0.814 258 L CB 1.606 43.745 42.059 0.132 0.000 1.217 258 L HN 0.659 nan 8.230 nan 0.000 0.420 259 T N -0.542 114.119 114.554 0.179 0.000 2.896 259 T HA 0.856 5.206 4.350 -0.000 0.000 0.297 259 T C -0.210 174.585 174.700 0.158 0.000 1.108 259 T CA -0.748 61.468 62.100 0.195 0.000 1.004 259 T CB 2.322 71.332 68.868 0.237 0.000 1.159 259 T HN 0.654 nan 8.240 nan 0.000 0.499 260 G N -0.187 108.696 108.800 0.138 0.000 2.658 260 G HA2 0.563 4.523 3.960 -0.000 0.000 0.292 260 G HA3 0.563 4.523 3.960 -0.000 0.000 0.292 260 G C -0.178 174.784 174.900 0.103 0.000 1.320 260 G CA -0.624 44.542 45.100 0.112 0.000 0.933 260 G HN 0.740 nan 8.290 nan 0.000 0.476 261 D N -1.971 118.486 120.400 0.095 0.000 2.388 261 D HA 0.134 4.774 4.640 -0.000 0.000 0.208 261 D C 1.063 177.444 176.300 0.135 0.000 1.035 261 D CA 0.858 54.910 54.000 0.087 0.000 0.875 261 D CB 0.361 41.185 40.800 0.039 0.000 0.984 261 D HN 0.575 nan 8.370 nan 0.000 0.508 262 S N -1.889 113.891 115.700 0.134 0.000 2.661 262 S HA 0.426 4.896 4.470 -0.000 0.000 0.268 262 S C -2.606 171.981 174.600 -0.022 0.000 1.162 262 S CA -0.988 57.297 58.200 0.143 0.000 0.817 262 S CB 1.484 64.849 63.200 0.275 0.000 1.141 262 S HN -0.267 nan 8.310 nan 0.000 0.477 263 P HA 0.081 nan 4.420 nan 0.000 0.221 263 P C 0.735 177.883 177.300 -0.254 0.000 1.145 263 P CA 0.992 63.855 63.100 -0.395 0.000 0.795 263 P CB -0.229 31.088 31.700 -0.637 0.000 0.775 264 F N -0.252 119.710 119.950 0.019 0.000 2.407 264 F HA 0.041 4.568 4.527 -0.000 0.000 0.299 264 F C 2.291 178.102 175.800 0.019 0.000 1.097 264 F CA 0.847 58.867 58.000 0.032 0.000 1.422 264 F CB -1.252 37.775 39.000 0.044 0.000 1.067 264 F HN -0.097 nan 8.300 nan 0.000 0.539 265 A N -0.267 122.653 122.820 0.167 0.000 2.251 265 A HA 0.356 4.676 4.320 -0.000 0.000 0.209 265 A C 2.270 179.887 177.584 0.055 0.000 1.187 265 A CA 0.792 52.891 52.037 0.104 0.000 0.823 265 A CB -0.883 18.176 19.000 0.098 0.000 0.846 265 A HN 0.231 nan 8.150 nan 0.000 0.486 266 A N 1.067 123.909 122.820 0.037 0.000 1.851 266 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 266 A C 2.067 179.646 177.584 -0.008 0.000 1.195 266 A CA 1.823 53.873 52.037 0.021 0.000 0.622 266 A CB -0.816 18.192 19.000 0.012 0.000 0.831 266 A HN 0.683 nan 8.150 nan 0.000 0.444 267 N N -0.083 118.614 118.700 -0.004 0.000 2.069 267 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 267 N C 1.969 177.378 175.510 -0.168 0.000 1.031 267 N CA 1.437 54.459 53.050 -0.046 0.000 0.852 267 N CB -0.218 38.285 38.487 0.027 0.000 1.018 267 N HN 0.398 nan 8.380 nan 0.000 0.423 268 A N 1.216 123.990 122.820 -0.077 0.000 1.933 268 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 268 A C 2.113 179.632 177.584 -0.108 0.000 1.175 268 A CA 0.817 52.805 52.037 -0.082 0.000 0.628 268 A CB -0.659 18.334 19.000 -0.012 0.000 0.814 268 A HN 0.398 nan 8.150 nan 0.000 0.444 269 L N 0.167 121.344 121.223 -0.076 0.000 2.083 269 L HA -0.019 4.321 4.340 -0.000 0.000 0.209 269 L C 2.346 179.125 176.870 -0.152 0.000 1.083 269 L CA 2.207 57.009 54.840 -0.064 0.000 0.752 269 L CB -1.030 41.030 42.059 0.002 0.000 0.899 269 L HN 0.292 nan 8.230 nan 0.000 0.433 270 G N -0.801 107.849 108.800 -0.249 0.000 2.418 270 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 270 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 270 G C 1.687 176.332 174.900 -0.426 0.000 1.158 270 G CA 0.762 45.649 45.100 -0.354 0.000 0.771 270 G HN 0.386 nan 8.290 nan 0.000 0.545 271 K N -0.536 119.544 120.400 -0.533 0.000 2.026 271 K HA -0.003 4.317 4.320 -0.000 0.000 0.208 271 K C 2.426 178.956 176.600 -0.116 0.000 1.048 271 K CA 0.901 57.031 56.287 -0.261 0.000 0.929 271 K CB -0.370 32.024 32.500 -0.177 0.000 0.713 271 K HN 0.239 nan 8.250 nan 0.000 0.439 272 L N 1.272 122.429 121.223 -0.110 0.000 1.970 272 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 272 L C 2.327 179.142 176.870 -0.093 0.000 1.071 272 L CA 2.007 56.808 54.840 -0.065 0.000 0.751 272 L CB -0.808 41.228 42.059 -0.038 0.000 0.889 272 L HN 0.166 nan 8.230 nan 0.000 0.432 273 A N -0.585 122.152 122.820 -0.137 0.000 1.859 273 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 273 A C 2.456 179.880 177.584 -0.266 0.000 1.198 273 A CA 2.637 54.534 52.037 -0.234 0.000 0.629 273 A CB -1.463 17.381 19.000 -0.260 0.000 0.830 273 A HN 0.606 nan 8.150 nan 0.000 0.446 274 A N -1.292 121.442 122.820 -0.143 0.000 1.873 274 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 274 A C 2.172 179.746 177.584 -0.016 0.000 1.193 274 A CA 2.292 54.311 52.037 -0.030 0.000 0.629 274 A CB -0.768 18.284 19.000 0.086 0.000 0.826 274 A HN 0.620 nan 8.150 nan 0.000 0.447 275 Q N -0.966 118.822 119.800 -0.019 0.000 2.061 275 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 275 Q C 2.139 178.137 176.000 -0.004 0.000 0.984 275 Q CA 1.859 57.666 55.803 0.005 0.000 0.846 275 Q CB -0.092 28.652 28.738 0.009 0.000 0.902 275 Q HN 0.652 nan 8.270 nan 0.000 0.421 276 E N -0.315 119.856 120.200 -0.047 0.000 2.106 276 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 276 E C 1.910 178.466 176.600 -0.073 0.000 0.984 276 E CA 1.059 57.463 56.400 0.006 0.000 0.806 276 E CB -0.132 29.620 29.700 0.085 0.000 0.750 276 E HN 0.511 nan 8.360 nan 0.000 0.458 277 M N 0.134 119.484 119.600 -0.415 0.000 2.288 277 M HA -0.021 4.459 4.480 -0.000 0.000 0.266 277 M C 2.351 178.689 176.300 0.064 0.000 1.072 277 M CA 0.759 55.756 55.300 -0.504 0.000 1.132 277 M CB -0.153 31.874 32.600 -0.955 0.000 1.386 277 M HN 0.042 nan 8.290 nan 0.000 0.432 278 L N 0.128 121.421 121.223 0.116 0.000 2.083 278 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 278 L C 1.914 178.855 176.870 0.118 0.000 1.083 278 L CA 0.504 55.443 54.840 0.166 0.000 0.752 278 L CB -0.585 41.545 42.059 0.119 0.000 0.899 278 L HN 0.224 nan 8.230 nan 0.000 0.433 279 A N -0.705 122.176 122.820 0.102 0.000 2.711 279 A HA 0.398 4.718 4.320 -0.000 0.000 0.242 279 A C 1.085 178.751 177.584 0.136 0.000 1.607 279 A CA 0.995 53.094 52.037 0.104 0.000 1.370 279 A CB -0.648 18.405 19.000 0.088 0.000 0.934 279 A HN 0.480 nan 8.150 nan 0.000 0.628 280 A N -2.166 120.741 122.820 0.145 0.000 1.547 280 A HA 0.541 4.861 4.320 -0.000 0.000 0.206 280 A C 0.509 178.154 177.584 0.103 0.000 1.773 280 A CA 1.073 53.188 52.037 0.130 0.000 1.530 280 A CB -0.353 18.759 19.000 0.186 0.000 1.435 280 A HN 2.293 nan 8.150 nan 0.000 0.420 281 Y N 0.000 120.378 120.300 0.129 0.000 2.660 281 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 281 Y CA 0.000 58.193 58.100 0.155 0.000 1.940 281 Y CB 0.000 nan 38.460 nan 0.000 1.050 281 Y HN 0.000 nan 8.280 nan 0.000 0.758