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 2p2n_1_C DATA FIRST_RESID 3 DATA SEQUENCE KKSIYVAYTG GXXXXXXXXX XXXXXXXXXX XQLALMPEFH RPEMPDFTIH DATA SEQUENCE EYTPLMDSSD MTPEDWQHIA EDIKAHYDDY DGFVILHGTD TMAYTASALS DATA SEQUENCE FMLENLGKPV IVTGSQIPLA ELRSDGQINL LNALYVAANY PINEVTLFFN DATA SEQUENCE NRLYRGNRTT KAHADGFDAF ASPNLPPLLE AGIHIRRLNT PPAPHGEGEL DATA SEQUENCE IVHPITPQPI GVVTIYPGIS ADVVRNFLRQ PVKALILRSY GVGNAPQNKA DATA SEQUENCE FLQELQEASD RGIVVVNLTQ CMSGKVNMXX XXXXXALAHA GVIGGADMTV DATA SEQUENCE EATLTKLHYL LSQELDTETI RKAMSQNLRG ELTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.588 176.600 -0.020 0.000 0.988 3 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 K N 1.139 121.523 120.400 -0.026 0.000 2.219 4 K HA 0.257 4.520 4.320 -0.094 0.000 0.258 4 K C -0.272 176.335 176.600 0.011 0.000 1.008 4 K CA -0.289 55.981 56.287 -0.028 0.000 0.928 4 K CB 1.540 34.008 32.500 -0.054 0.000 0.983 4 K HN 0.494 nan 8.250 nan 0.000 0.484 5 S N 2.255 117.968 115.700 0.021 0.000 2.605 5 S HA 0.506 4.920 4.470 -0.094 0.000 0.308 5 S C -0.769 173.935 174.600 0.173 0.000 1.113 5 S CA -0.862 57.402 58.200 0.107 0.000 1.049 5 S CB 0.318 63.563 63.200 0.074 0.000 1.001 5 S HN 0.316 nan 8.310 nan 0.000 0.480 6 I N 4.911 125.597 120.570 0.194 0.000 2.404 6 I HA 0.323 4.437 4.170 -0.094 0.000 0.293 6 I C -0.408 175.735 176.117 0.042 0.000 0.992 6 I CA -0.848 60.493 61.300 0.067 0.000 1.149 6 I CB 1.191 39.205 38.000 0.023 0.000 1.315 6 I HN 0.755 nan 8.210 nan 0.000 0.446 7 Y N 6.360 126.420 120.300 -0.400 0.000 2.313 7 Y HA 0.490 4.983 4.550 -0.094 0.000 0.332 7 Y C -0.569 175.232 175.900 -0.166 0.000 1.071 7 Y CA -0.366 57.397 58.100 -0.562 0.000 1.169 7 Y CB 1.256 39.201 38.460 -0.858 0.000 1.192 7 Y HN 0.275 nan 8.280 nan 0.000 0.487 8 V N 6.550 125.998 119.914 -0.778 0.000 2.378 8 V HA 0.602 4.666 4.120 -0.094 0.000 0.288 8 V C -0.300 175.357 176.094 -0.728 0.000 1.016 8 V CA -0.791 61.200 62.300 -0.515 0.000 0.840 8 V CB 0.964 32.646 31.823 -0.235 0.000 0.994 8 V HN 0.955 nan 8.190 nan 0.000 0.431 9 A N 5.044 127.602 122.820 -0.437 0.000 2.294 9 A HA 0.476 4.739 4.320 -0.094 0.000 0.316 9 A C -0.610 176.839 177.584 -0.225 0.000 1.359 9 A CA -0.334 51.553 52.037 -0.251 0.000 0.956 9 A CB -0.105 18.925 19.000 0.051 0.000 1.155 9 A HN 0.943 nan 8.150 nan 0.000 0.544 10 Y N 3.959 124.052 120.300 -0.345 0.000 2.595 10 Y HA 0.242 4.736 4.550 -0.094 0.000 0.347 10 Y C 1.411 177.038 175.900 -0.456 0.000 1.025 10 Y CA 0.074 58.003 58.100 -0.286 0.000 1.295 10 Y CB 0.649 39.026 38.460 -0.138 0.000 1.147 10 Y HN 0.757 nan 8.280 nan 0.000 0.515 11 T N 0.977 115.188 114.554 -0.572 0.000 3.067 11 T HA 0.522 4.816 4.350 -0.094 0.000 0.257 11 T C 0.875 175.283 174.700 -0.487 0.000 1.105 11 T CA 0.546 62.157 62.100 -0.815 0.000 1.104 11 T CB 0.310 68.786 68.868 -0.653 0.000 0.925 11 T HN 0.879 nan 8.240 nan 0.000 0.498 12 G N -0.688 107.868 108.800 -0.407 0.000 2.291 12 G HA2 0.490 4.394 3.960 -0.094 0.000 0.249 12 G HA3 0.490 4.394 3.960 -0.094 0.000 0.249 12 G C -0.047 174.874 174.900 0.034 0.000 1.340 12 G CA -0.203 44.743 45.100 -0.256 0.000 1.017 12 G HN 1.651 nan 8.290 nan 0.000 0.470 35 L N 1.346 122.498 121.223 -0.118 0.000 2.201 35 L HA 0.079 4.363 4.340 -0.094 0.000 0.212 35 L C 2.301 179.202 176.870 0.052 0.000 1.105 35 L CA 2.122 56.846 54.840 -0.193 0.000 0.775 35 L CB -1.418 40.451 42.059 -0.317 0.000 0.913 35 L HN 0.450 nan 8.230 nan 0.000 0.440 36 A N -0.917 121.963 122.820 0.100 0.000 2.015 36 A HA -0.138 4.125 4.320 -0.094 0.000 0.219 36 A C 2.105 179.753 177.584 0.108 0.000 1.163 36 A CA 0.906 53.028 52.037 0.142 0.000 0.646 36 A CB -0.411 18.613 19.000 0.041 0.000 0.806 36 A HN 0.319 nan 8.150 nan 0.000 0.448 37 L N -0.835 120.431 121.223 0.072 0.000 2.599 37 L HA 0.284 4.567 4.340 -0.094 0.000 0.230 37 L C 0.358 177.280 176.870 0.087 0.000 1.141 37 L CA 0.693 55.569 54.840 0.060 0.000 0.877 37 L CB -0.307 41.773 42.059 0.034 0.000 1.009 37 L HN 0.329 nan 8.230 nan 0.000 0.447 38 M N 0.276 119.958 119.600 0.138 0.000 2.134 38 M HA 0.318 4.742 4.480 -0.094 0.000 0.310 38 M C -1.583 174.877 176.300 0.268 0.000 0.966 38 M CA -1.398 54.013 55.300 0.185 0.000 0.922 38 M CB 2.030 34.768 32.600 0.229 0.000 1.537 38 M HN -0.246 nan 8.290 nan 0.000 0.424 39 P HA -0.085 nan 4.420 nan 0.000 0.231 39 P C 0.639 178.042 177.300 0.171 0.000 1.168 39 P CA 0.939 64.164 63.100 0.207 0.000 0.779 39 P CB -0.014 31.755 31.700 0.114 0.000 0.844 40 E N -0.402 119.856 120.200 0.096 0.000 2.160 40 E HA -0.191 4.103 4.350 -0.094 0.000 0.195 40 E C 1.468 178.011 176.600 -0.096 0.000 0.991 40 E CA 0.964 57.339 56.400 -0.041 0.000 0.810 40 E CB -1.292 28.314 29.700 -0.157 0.000 0.742 40 E HN 0.149 nan 8.360 nan 0.000 0.466 41 F N 1.098 121.000 119.950 -0.080 0.000 2.293 41 F HA -0.067 4.403 4.527 -0.094 0.000 0.300 41 F C 2.024 177.728 175.800 -0.160 0.000 1.086 41 F CA 1.145 59.051 58.000 -0.156 0.000 1.375 41 F CB 0.053 38.910 39.000 -0.239 0.000 1.045 41 F HN 0.148 nan 8.300 nan 0.000 0.516 42 H N -0.797 118.436 119.070 0.273 0.000 2.586 42 H HA 0.222 4.721 4.556 -0.094 0.000 0.273 42 H C 0.638 176.023 175.328 0.096 0.000 0.997 42 H CA -0.153 55.994 56.048 0.164 0.000 1.177 42 H CB 0.050 29.874 29.762 0.104 0.000 1.471 42 H HN 0.055 nan 8.280 nan 0.000 0.538 43 R N 1.520 122.106 120.500 0.143 0.000 2.758 43 R HA -0.046 4.238 4.340 -0.094 0.000 0.263 43 R C -1.500 174.847 176.300 0.078 0.000 1.010 43 R CA -0.911 55.237 56.100 0.081 0.000 1.114 43 R CB -0.073 30.242 30.300 0.025 0.000 0.985 43 R HN 0.094 nan 8.270 nan 0.000 0.439 44 P HA -0.112 nan 4.420 nan 0.000 0.220 44 P C 0.303 177.638 177.300 0.057 0.000 1.148 44 P CA 1.168 64.299 63.100 0.052 0.000 0.803 44 P CB 0.279 32.001 31.700 0.036 0.000 0.782 45 E N -1.797 118.440 120.200 0.062 0.000 2.285 45 E HA 0.015 4.309 4.350 -0.094 0.000 0.194 45 E C 0.811 177.491 176.600 0.135 0.000 0.997 45 E CA 0.523 56.979 56.400 0.093 0.000 0.845 45 E CB -0.441 29.315 29.700 0.092 0.000 0.782 45 E HN 0.193 nan 8.360 nan 0.000 0.491 46 M N 1.802 121.472 119.600 0.116 0.000 2.242 46 M HA 0.187 4.610 4.480 -0.094 0.000 0.344 46 M C -2.110 174.268 176.300 0.129 0.000 1.140 46 M CA -2.413 52.972 55.300 0.141 0.000 1.160 46 M CB -0.030 32.654 32.600 0.139 0.000 1.491 46 M HN -0.129 nan 8.290 nan 0.000 0.459 47 P HA 0.099 nan 4.420 nan 0.000 0.274 47 P C -0.760 176.659 177.300 0.198 0.000 1.246 47 P CA -0.330 62.836 63.100 0.110 0.000 0.795 47 P CB 0.566 32.308 31.700 0.069 0.000 1.006 48 D N 0.517 120.996 120.400 0.132 0.000 2.399 48 D HA 0.258 4.842 4.640 -0.094 0.000 0.241 48 D C 0.046 176.476 176.300 0.216 0.000 1.133 48 D CA 0.889 54.949 54.000 0.099 0.000 0.890 48 D CB 0.094 40.921 40.800 0.046 0.000 1.201 48 D HN 0.325 nan 8.370 nan 0.000 0.432 49 F N -2.064 117.933 119.950 0.079 0.000 2.631 49 F HA 0.570 5.041 4.527 -0.094 0.000 0.308 49 F C -0.890 174.949 175.800 0.064 0.000 1.097 49 F CA -0.939 57.096 58.000 0.058 0.000 0.952 49 F CB 1.389 40.392 39.000 0.005 0.000 1.307 49 F HN -0.033 nan 8.300 nan 0.000 0.450 50 T N 2.981 117.648 114.554 0.189 0.000 2.861 50 T HA 0.665 4.959 4.350 -0.094 0.000 0.287 50 T C -0.687 174.035 174.700 0.036 0.000 1.003 50 T CA -0.460 61.701 62.100 0.101 0.000 0.977 50 T CB 1.791 70.767 68.868 0.179 0.000 0.996 50 T HN 0.597 nan 8.240 nan 0.000 0.448 51 I N 2.398 123.006 120.570 0.064 0.000 2.354 51 I HA 0.295 4.409 4.170 -0.094 0.000 0.292 51 I C 0.269 176.444 176.117 0.098 0.000 0.989 51 I CA -0.715 60.595 61.300 0.017 0.000 1.188 51 I CB 1.143 39.184 38.000 0.068 0.000 1.342 51 I HN 0.681 nan 8.210 nan 0.000 0.457 52 H N 6.670 125.698 119.070 -0.071 0.000 2.581 52 H HA 0.283 4.783 4.556 -0.094 0.000 0.308 52 H C -0.602 174.857 175.328 0.217 0.000 1.040 52 H CA -0.728 55.382 56.048 0.103 0.000 1.231 52 H CB 0.975 30.845 29.762 0.181 0.000 1.396 52 H HN 0.629 nan 8.280 nan 0.000 0.467 53 E N 5.345 125.801 120.200 0.427 0.000 2.257 53 E HA 0.015 4.308 4.350 -0.094 0.000 0.278 53 E C -0.755 176.004 176.600 0.265 0.000 1.049 53 E CA -0.569 55.998 56.400 0.278 0.000 0.876 53 E CB 0.482 30.338 29.700 0.260 0.000 1.035 53 E HN 0.495 nan 8.360 nan 0.000 0.419 54 Y N 2.313 122.470 120.300 -0.238 0.000 2.357 54 Y HA 0.136 4.629 4.550 -0.095 0.000 0.340 54 Y C 0.493 176.341 175.900 -0.086 0.000 1.260 54 Y CA -0.281 57.704 58.100 -0.192 0.000 1.425 54 Y CB 1.481 39.792 38.460 -0.247 0.000 1.326 54 Y HN 0.359 nan 8.280 nan 0.000 0.580 55 T N 4.774 119.367 114.554 0.065 0.000 2.890 55 T HA 0.365 4.659 4.350 -0.094 0.000 0.295 55 T C -2.286 172.411 174.700 -0.005 0.000 0.993 55 T CA -1.197 60.918 62.100 0.025 0.000 0.979 55 T CB 1.072 69.956 68.868 0.028 0.000 0.967 55 T HN 0.386 nan 8.240 nan 0.000 0.441 56 P HA 0.447 nan 4.420 nan 0.000 0.274 56 P C -0.592 176.704 177.300 -0.008 0.000 1.246 56 P CA -0.695 62.404 63.100 -0.001 0.000 0.795 56 P CB 0.999 32.697 31.700 -0.004 0.000 1.006 57 L N 0.842 122.030 121.223 -0.057 0.000 2.371 57 L HA 0.336 4.620 4.340 -0.094 0.000 0.272 57 L C 0.766 177.581 176.870 -0.092 0.000 1.124 57 L CA -0.112 54.645 54.840 -0.139 0.000 0.816 57 L CB 0.300 42.228 42.059 -0.219 0.000 1.129 57 L HN 0.304 nan 8.230 nan 0.000 0.448 58 M N 2.311 121.843 119.600 -0.114 0.000 2.395 58 M HA 0.294 4.717 4.480 -0.094 0.000 0.307 58 M C -1.112 175.137 176.300 -0.085 0.000 1.091 58 M CA -0.812 54.441 55.300 -0.077 0.000 0.919 58 M CB 2.200 34.765 32.600 -0.059 0.000 1.662 58 M HN 0.454 nan 8.290 nan 0.000 0.440 59 D N 1.778 122.150 120.400 -0.047 0.000 2.417 59 D HA 0.016 4.600 4.640 -0.094 0.000 0.250 59 D C 1.045 177.319 176.300 -0.044 0.000 1.166 59 D CA 0.314 54.297 54.000 -0.029 0.000 0.881 59 D CB 1.262 42.058 40.800 -0.007 0.000 1.164 59 D HN 0.725 nan 8.370 nan 0.000 0.467 60 S N 1.028 116.701 115.700 -0.045 0.000 2.474 60 S HA -0.175 4.238 4.470 -0.094 0.000 0.235 60 S C 1.757 176.384 174.600 0.046 0.000 0.997 60 S CA 1.071 59.255 58.200 -0.025 0.000 0.949 60 S CB -0.130 63.101 63.200 0.053 0.000 0.766 60 S HN 0.437 nan 8.310 nan 0.000 0.517 61 S N 1.146 116.863 115.700 0.029 0.000 2.474 61 S HA -0.027 4.387 4.470 -0.094 0.000 0.235 61 S C 0.971 175.562 174.600 -0.015 0.000 0.997 61 S CA 0.806 59.013 58.200 0.011 0.000 0.949 61 S CB -0.375 62.832 63.200 0.011 0.000 0.766 61 S HN 0.487 nan 8.310 nan 0.000 0.517 62 D N 0.934 121.323 120.400 -0.019 0.000 2.339 62 D HA 0.259 4.843 4.640 -0.094 0.000 0.217 62 D C 0.273 176.543 176.300 -0.049 0.000 1.050 62 D CA 0.164 54.145 54.000 -0.032 0.000 0.856 62 D CB -0.023 40.762 40.800 -0.025 0.000 0.922 62 D HN 0.481 nan 8.370 nan 0.000 0.518 63 M N 0.758 120.330 119.600 -0.047 0.000 2.233 63 M HA 0.118 4.541 4.480 -0.094 0.000 0.350 63 M C 0.802 176.994 176.300 -0.180 0.000 1.176 63 M CA 0.214 55.469 55.300 -0.076 0.000 1.150 63 M CB 1.075 33.684 32.600 0.014 0.000 1.530 63 M HN -0.118 nan 8.290 nan 0.000 0.459 64 T N -0.833 113.552 114.554 -0.282 0.000 2.949 64 T HA 0.461 4.754 4.350 -0.094 0.000 0.287 64 T C -2.280 171.903 174.700 -0.861 0.000 1.034 64 T CA -1.916 59.929 62.100 -0.424 0.000 1.018 64 T CB 1.459 70.159 68.868 -0.280 0.000 1.135 64 T HN 0.323 nan 8.240 nan 0.000 0.532 65 P HA -0.064 nan 4.420 nan 0.000 0.219 65 P C 1.451 178.202 177.300 -0.914 0.000 1.146 65 P CA 0.800 62.828 63.100 -1.787 0.000 0.808 65 P CB 0.098 30.996 31.700 -1.337 0.000 0.779 66 E N -0.316 119.555 120.200 -0.548 0.000 2.153 66 E HA -0.163 4.130 4.350 -0.094 0.000 0.194 66 E C 1.483 177.732 176.600 -0.587 0.000 0.988 66 E CA 0.953 57.093 56.400 -0.434 0.000 0.811 66 E CB -0.672 28.835 29.700 -0.321 0.000 0.746 66 E HN 0.365 nan 8.360 nan 0.000 0.466 67 D N -0.180 119.956 120.400 -0.439 0.000 2.182 67 D HA -0.181 4.403 4.640 -0.094 0.000 0.201 67 D C 1.740 178.063 176.300 0.039 0.000 0.986 67 D CA 0.645 54.544 54.000 -0.169 0.000 0.847 67 D CB -0.241 40.532 40.800 -0.047 0.000 0.942 67 D HN 0.332 nan 8.370 nan 0.000 0.467 68 W N 1.470 122.760 121.300 -0.016 0.000 2.358 68 W HA -0.102 4.501 4.660 -0.095 0.000 0.303 68 W C 2.446 178.986 176.519 0.035 0.000 1.208 68 W CA 0.322 57.690 57.345 0.038 0.000 1.274 68 W CB -1.367 28.111 29.460 0.030 0.000 1.138 68 W HN 0.167 nan 8.180 nan 0.000 0.515 69 Q N -0.136 119.753 119.800 0.149 0.000 2.050 69 Q HA -0.228 4.056 4.340 -0.094 0.000 0.202 69 Q C 2.081 178.159 176.000 0.131 0.000 0.980 69 Q CA 2.100 57.958 55.803 0.092 0.000 0.840 69 Q CB -0.624 28.113 28.738 -0.001 0.000 0.898 69 Q HN 0.180 nan 8.270 nan 0.000 0.424 70 H N 0.278 119.435 119.070 0.145 0.000 2.352 70 H HA -0.111 4.389 4.556 -0.093 0.000 0.299 70 H C 2.128 177.571 175.328 0.193 0.000 1.097 70 H CA 1.703 57.827 56.048 0.127 0.000 1.311 70 H CB -0.337 29.486 29.762 0.102 0.000 1.377 70 H HN 0.375 nan 8.280 nan 0.000 0.504 71 I N 0.387 121.192 120.570 0.392 0.000 2.252 71 I HA -0.202 3.911 4.170 -0.094 0.000 0.245 71 I C 2.764 179.043 176.117 0.269 0.000 1.102 71 I CA 0.954 62.489 61.300 0.391 0.000 1.385 71 I CB -0.353 37.862 38.000 0.359 0.000 1.064 71 I HN 0.160 nan 8.210 nan 0.000 0.414 72 A N 0.581 123.529 122.820 0.212 0.000 1.877 72 A HA -0.199 4.064 4.320 -0.094 0.000 0.216 72 A C 2.243 179.887 177.584 0.099 0.000 1.186 72 A CA 1.573 53.689 52.037 0.132 0.000 0.620 72 A CB -0.446 18.632 19.000 0.130 0.000 0.822 72 A HN 0.343 nan 8.150 nan 0.000 0.443 73 E N -0.084 120.192 120.200 0.127 0.000 2.110 73 E HA -0.195 4.099 4.350 -0.094 0.000 0.193 73 E C 1.636 178.297 176.600 0.102 0.000 0.988 73 E CA 1.415 57.872 56.400 0.096 0.000 0.804 73 E CB -0.457 29.310 29.700 0.113 0.000 0.745 73 E HN 0.718 nan 8.360 nan 0.000 0.458 74 D N 0.715 121.220 120.400 0.175 0.000 2.117 74 D HA -0.112 4.471 4.640 -0.094 0.000 0.197 74 D C 1.991 178.434 176.300 0.239 0.000 0.987 74 D CA 0.875 55.033 54.000 0.263 0.000 0.829 74 D CB -0.125 40.901 40.800 0.377 0.000 0.961 74 D HN 0.121 nan 8.370 nan 0.000 0.460 75 I N 0.098 120.746 120.570 0.129 0.000 2.226 75 I HA -0.221 3.893 4.170 -0.094 0.000 0.245 75 I C 2.532 178.586 176.117 -0.105 0.000 1.100 75 I CA 0.940 62.195 61.300 -0.075 0.000 1.374 75 I CB -0.337 37.573 38.000 -0.150 0.000 1.057 75 I HN 0.037 nan 8.210 nan 0.000 0.413 76 K N 1.508 121.877 120.400 -0.052 0.000 2.009 76 K HA -0.231 4.033 4.320 -0.094 0.000 0.210 76 K C 2.286 178.874 176.600 -0.020 0.000 1.049 76 K CA 1.730 57.979 56.287 -0.063 0.000 0.929 76 K CB -0.211 32.255 32.500 -0.057 0.000 0.714 76 K HN 0.287 nan 8.250 nan 0.000 0.440 77 A N 1.122 123.911 122.820 -0.052 0.000 1.917 77 A HA -0.203 4.060 4.320 -0.094 0.000 0.219 77 A C 1.664 179.100 177.584 -0.247 0.000 1.182 77 A CA 1.724 53.658 52.037 -0.171 0.000 0.633 77 A CB -0.791 18.049 19.000 -0.268 0.000 0.819 77 A HN 0.491 nan 8.150 nan 0.000 0.448 78 H N -3.453 115.621 119.070 0.007 0.000 2.539 78 H HA 0.057 4.556 4.556 -0.094 0.000 0.269 78 H C 1.530 177.096 175.328 0.397 0.000 0.980 78 H CA 0.589 56.713 56.048 0.128 0.000 1.152 78 H CB -0.124 29.474 29.762 -0.275 0.000 1.407 78 H HN 0.686 nan 8.280 nan 0.000 0.564 79 Y N 2.672 123.066 120.300 0.157 0.000 2.070 79 Y HA -0.243 4.251 4.550 -0.094 0.000 0.280 79 Y C 1.717 177.848 175.900 0.384 0.000 1.148 79 Y CA 1.749 59.963 58.100 0.190 0.000 1.125 79 Y CB -0.100 38.344 38.460 -0.027 0.000 0.975 79 Y HN 0.032 nan 8.280 nan 0.000 0.492 80 D N -0.355 120.182 120.400 0.227 0.000 2.263 80 D HA -0.121 4.462 4.640 -0.094 0.000 0.208 80 D C 1.053 177.364 176.300 0.019 0.000 0.971 80 D CA 1.500 55.548 54.000 0.080 0.000 0.867 80 D CB -0.263 40.596 40.800 0.097 0.000 0.929 80 D HN 0.460 nan 8.370 nan 0.000 0.492 81 D N -1.601 118.836 120.400 0.062 0.000 2.369 81 D HA 0.082 4.666 4.640 -0.094 0.000 0.211 81 D C -0.455 175.524 176.300 -0.536 0.000 1.077 81 D CA 0.078 53.959 54.000 -0.198 0.000 0.842 81 D CB 0.320 40.983 40.800 -0.227 0.000 0.947 81 D HN 0.194 nan 8.370 nan 0.000 0.509 82 Y N -0.503 119.801 120.300 0.006 0.000 2.581 82 Y HA 0.267 4.761 4.550 -0.094 0.000 0.345 82 Y C 0.757 176.474 175.900 -0.305 0.000 1.036 82 Y CA -1.087 56.912 58.100 -0.168 0.000 1.042 82 Y CB 1.580 39.865 38.460 -0.291 0.000 1.289 82 Y HN -0.290 nan 8.280 nan 0.000 0.471 83 D N 0.712 121.024 120.400 -0.146 0.000 2.348 83 D HA 0.246 4.830 4.640 -0.094 0.000 0.211 83 D C 0.564 176.729 176.300 -0.225 0.000 0.998 83 D CA 0.792 54.697 54.000 -0.158 0.000 0.873 83 D CB 0.803 41.545 40.800 -0.097 0.000 0.925 83 D HN 0.721 nan 8.370 nan 0.000 0.524 84 G N -0.208 108.292 108.800 -0.499 0.000 2.451 84 G HA2 0.461 4.364 3.960 -0.094 0.000 0.292 84 G HA3 0.461 4.364 3.960 -0.094 0.000 0.292 84 G C -1.948 172.435 174.900 -0.861 0.000 1.427 84 G CA -0.892 43.930 45.100 -0.463 0.000 0.792 84 G HN -0.028 nan 8.290 nan 0.000 0.498 85 F N -0.405 119.623 119.950 0.130 0.000 2.561 85 F HA 0.627 5.098 4.527 -0.093 0.000 0.313 85 F C -0.076 175.782 175.800 0.096 0.000 1.126 85 F CA -0.962 57.136 58.000 0.162 0.000 0.918 85 F CB 2.749 41.888 39.000 0.231 0.000 1.199 85 F HN 0.309 nan 8.300 nan 0.000 0.444 86 V N 4.819 124.831 119.914 0.162 0.000 2.448 86 V HA 0.467 4.530 4.120 -0.094 0.000 0.295 86 V C -0.457 175.678 176.094 0.069 0.000 1.025 86 V CA -0.663 61.681 62.300 0.072 0.000 0.859 86 V CB 1.894 33.698 31.823 -0.032 0.000 0.988 86 V HN 0.447 nan 8.190 nan 0.000 0.431 87 I N 5.958 126.579 120.570 0.086 0.000 2.330 87 I HA 0.385 4.499 4.170 -0.094 0.000 0.286 87 I C -0.103 176.062 176.117 0.080 0.000 1.025 87 I CA -0.439 60.907 61.300 0.077 0.000 1.197 87 I CB 1.227 39.293 38.000 0.110 0.000 1.358 87 I HN 0.396 nan 8.210 nan 0.000 0.467 88 L N 6.615 127.869 121.223 0.051 0.000 2.290 88 L HA 0.362 4.646 4.340 -0.094 0.000 0.284 88 L C -0.068 176.904 176.870 0.171 0.000 1.078 88 L CA 0.079 54.987 54.840 0.114 0.000 0.815 88 L CB 0.492 42.605 42.059 0.090 0.000 1.162 88 L HN 0.535 nan 8.230 nan 0.000 0.435 89 H N 2.268 121.398 119.070 0.099 0.000 3.046 89 H HA 0.281 4.780 4.556 -0.095 0.000 0.363 89 H C -0.441 174.976 175.328 0.149 0.000 1.203 89 H CA -0.462 55.641 56.048 0.092 0.000 1.169 89 H CB 2.109 31.913 29.762 0.070 0.000 1.851 89 H HN 0.648 nan 8.280 nan 0.000 0.546 90 G N 0.973 109.875 108.800 0.170 0.000 2.491 90 G HA2 0.112 4.015 3.960 -0.094 0.000 0.238 90 G HA3 0.112 4.015 3.960 -0.094 0.000 0.238 90 G C 1.115 176.292 174.900 0.462 0.000 1.277 90 G CA 0.364 45.616 45.100 0.253 0.000 0.851 90 G HN 0.690 nan 8.290 nan 0.000 0.573 91 T N -0.912 113.847 114.554 0.341 0.000 2.985 91 T HA -0.078 4.216 4.350 -0.094 0.000 0.266 91 T C 1.546 176.423 174.700 0.296 0.000 1.076 91 T CA 1.357 63.678 62.100 0.368 0.000 1.135 91 T CB -0.069 68.918 68.868 0.198 0.000 0.890 91 T HN 0.348 nan 8.240 nan 0.000 0.480 92 D N 2.468 122.993 120.400 0.207 0.000 2.133 92 D HA -0.079 4.505 4.640 -0.094 0.000 0.195 92 D C 1.993 178.442 176.300 0.249 0.000 0.997 92 D CA 2.097 56.190 54.000 0.155 0.000 0.840 92 D CB -0.355 40.507 40.800 0.103 0.000 0.947 92 D HN 0.725 nan 8.370 nan 0.000 0.452 93 T N -3.049 111.713 114.554 0.348 0.000 3.252 93 T HA 0.235 4.529 4.350 -0.094 0.000 0.286 93 T C 1.381 176.312 174.700 0.385 0.000 1.013 93 T CA -0.312 62.056 62.100 0.446 0.000 0.914 93 T CB -0.092 68.957 68.868 0.302 0.000 1.131 93 T HN -0.033 nan 8.240 nan 0.000 0.529 94 M N 1.403 121.139 119.600 0.227 0.000 2.108 94 M HA -0.010 4.414 4.480 -0.094 0.000 0.261 94 M C 2.431 178.592 176.300 -0.232 0.000 1.066 94 M CA 2.134 57.276 55.300 -0.262 0.000 1.107 94 M CB -0.395 32.101 32.600 -0.172 0.000 1.356 94 M HN 0.512 nan 8.290 nan 0.000 0.406 95 A N -0.535 122.267 122.820 -0.029 0.000 1.972 95 A HA -0.192 4.072 4.320 -0.094 0.000 0.219 95 A C 1.680 179.138 177.584 -0.209 0.000 1.169 95 A CA 1.410 53.359 52.037 -0.146 0.000 0.635 95 A CB -1.146 17.797 19.000 -0.096 0.000 0.810 95 A HN 0.673 nan 8.150 nan 0.000 0.446 96 Y N 0.379 120.623 120.300 -0.094 0.000 2.145 96 Y HA -0.178 4.316 4.550 -0.094 0.000 0.286 96 Y C 3.001 178.632 175.900 -0.448 0.000 1.145 96 Y CA 1.786 59.782 58.100 -0.173 0.000 1.148 96 Y CB -1.024 37.478 38.460 0.069 0.000 0.981 96 Y HN 0.241 nan 8.280 nan 0.000 0.507 97 T N 0.165 114.637 114.554 -0.136 0.000 2.652 97 T HA -0.286 4.008 4.350 -0.094 0.000 0.267 97 T C 2.249 176.770 174.700 -0.299 0.000 1.039 97 T CA 1.520 63.458 62.100 -0.269 0.000 1.153 97 T CB -0.816 68.013 68.868 -0.065 0.000 0.863 97 T HN 0.470 nan 8.240 nan 0.000 0.428 98 A N 1.495 124.155 122.820 -0.266 0.000 1.892 98 A HA -0.183 4.080 4.320 -0.094 0.000 0.218 98 A C 2.632 180.060 177.584 -0.260 0.000 1.188 98 A CA 2.375 54.274 52.037 -0.229 0.000 0.631 98 A CB -1.124 17.739 19.000 -0.227 0.000 0.822 98 A HN 0.461 nan 8.150 nan 0.000 0.447 99 S N -0.293 115.235 115.700 -0.287 0.000 2.359 99 S HA -0.083 4.331 4.470 -0.094 0.000 0.224 99 S C 2.342 176.778 174.600 -0.274 0.000 1.035 99 S CA 1.393 59.427 58.200 -0.277 0.000 1.018 99 S CB -0.596 62.482 63.200 -0.203 0.000 0.876 99 S HN 0.853 nan 8.310 nan 0.000 0.448 100 A N 1.558 124.139 122.820 -0.398 0.000 1.877 100 A HA -0.031 4.232 4.320 -0.094 0.000 0.216 100 A C 2.141 179.633 177.584 -0.152 0.000 1.186 100 A CA 1.267 53.093 52.037 -0.353 0.000 0.620 100 A CB -0.854 17.572 19.000 -0.956 0.000 0.822 100 A HN 0.452 nan 8.150 nan 0.000 0.443 101 L N 0.526 121.642 121.223 -0.179 0.000 2.079 101 L HA -0.223 4.061 4.340 -0.094 0.000 0.210 101 L C 3.050 179.825 176.870 -0.159 0.000 1.081 101 L CA 1.640 56.422 54.840 -0.097 0.000 0.752 101 L CB -0.652 41.371 42.059 -0.060 0.000 0.896 101 L HN 0.667 nan 8.230 nan 0.000 0.433 102 S N 0.219 115.745 115.700 -0.290 0.000 2.370 102 S HA -0.208 4.206 4.470 -0.094 0.000 0.226 102 S C 1.830 176.121 174.600 -0.514 0.000 1.033 102 S CA 1.298 59.243 58.200 -0.425 0.000 1.011 102 S CB -0.649 62.190 63.200 -0.601 0.000 0.852 102 S HN 0.318 nan 8.310 nan 0.000 0.457 103 F N 1.353 121.128 119.950 -0.292 0.000 2.187 103 F HA 0.343 4.815 4.527 -0.092 0.000 0.295 103 F C 2.592 178.020 175.800 -0.621 0.000 1.091 103 F CA 0.797 58.441 58.000 -0.593 0.000 1.308 103 F CB -0.662 37.899 39.000 -0.732 0.000 1.030 103 F HN 0.154 nan 8.300 nan 0.000 0.487 104 M N -0.341 119.194 119.600 -0.109 0.000 2.296 104 M HA -0.073 4.351 4.480 -0.094 0.000 0.265 104 M C 0.205 176.564 176.300 0.100 0.000 1.064 104 M CA 1.124 56.478 55.300 0.091 0.000 1.109 104 M CB -0.280 32.411 32.600 0.152 0.000 1.396 104 M HN -0.096 nan 8.290 nan 0.000 0.430 105 L N 1.009 122.226 121.223 -0.009 0.000 2.264 105 L HA 0.308 4.591 4.340 -0.094 0.000 0.289 105 L C -0.131 176.728 176.870 -0.019 0.000 1.044 105 L CA -0.293 54.524 54.840 -0.038 0.000 0.807 105 L CB 0.799 42.817 42.059 -0.069 0.000 1.192 105 L HN 0.101 nan 8.230 nan 0.000 0.425 106 E N 3.878 124.077 120.200 -0.002 0.000 2.238 106 E HA 0.264 4.558 4.350 -0.094 0.000 0.267 106 E C -0.511 176.070 176.600 -0.032 0.000 0.887 106 E CA -0.612 55.807 56.400 0.032 0.000 0.769 106 E CB 1.033 30.842 29.700 0.180 0.000 1.187 106 E HN 0.586 nan 8.360 nan 0.000 0.416 107 N N 2.048 120.723 118.700 -0.043 0.000 2.754 107 N HA -0.214 4.469 4.740 -0.094 0.000 0.248 107 N C -0.601 174.904 175.510 -0.010 0.000 1.093 107 N CA 0.459 53.454 53.050 -0.091 0.000 0.699 107 N CB -1.446 36.993 38.487 -0.080 0.000 1.016 107 N HN 0.442 nan 8.380 nan 0.000 0.552 108 L N 0.639 121.906 121.223 0.074 0.000 2.534 108 L HA 0.338 4.622 4.340 -0.094 0.000 0.271 108 L C 1.444 178.517 176.870 0.339 0.000 1.178 108 L CA 1.014 55.951 54.840 0.163 0.000 0.907 108 L CB 0.474 42.617 42.059 0.140 0.000 1.164 108 L HN 0.271 nan 8.230 nan 0.000 0.482 109 G N 4.640 113.679 108.800 0.398 0.000 3.324 109 G HA2 0.193 4.096 3.960 -0.094 0.000 0.251 109 G HA3 0.193 4.096 3.960 -0.094 0.000 0.251 109 G C 0.239 175.311 174.900 0.287 0.000 1.072 109 G CA -0.241 45.075 45.100 0.359 0.000 0.787 109 G HN 0.533 nan 8.290 nan 0.000 0.537 110 K N 0.629 121.234 120.400 0.342 0.000 2.508 110 K HA 0.403 4.667 4.320 -0.094 0.000 0.260 110 K C -2.983 173.793 176.600 0.294 0.000 0.949 110 K CA -1.991 54.461 56.287 0.274 0.000 0.834 110 K CB 3.113 35.805 32.500 0.320 0.000 1.365 110 K HN -0.186 nan 8.250 nan 0.000 0.437 111 P HA 0.073 nan 4.420 nan 0.000 0.271 111 P C -0.777 176.698 177.300 0.291 0.000 1.216 111 P CA -0.294 62.917 63.100 0.185 0.000 0.771 111 P CB 0.726 32.487 31.700 0.103 0.000 0.864 112 V N 5.429 125.480 119.914 0.229 0.000 2.443 112 V HA 0.381 4.445 4.120 -0.094 0.000 0.293 112 V C 0.286 176.466 176.094 0.145 0.000 1.021 112 V CA -0.420 62.026 62.300 0.243 0.000 0.848 112 V CB 1.366 33.302 31.823 0.188 0.000 0.998 112 V HN 0.392 nan 8.190 nan 0.000 0.424 113 I N 5.372 126.025 120.570 0.139 0.000 2.382 113 I HA 0.467 4.581 4.170 -0.094 0.000 0.286 113 I C -0.424 175.747 176.117 0.090 0.000 1.002 113 I CA -0.866 60.495 61.300 0.102 0.000 1.135 113 I CB 2.050 40.103 38.000 0.089 0.000 1.288 113 I HN 0.262 nan 8.210 nan 0.000 0.448 114 V N 5.071 125.021 119.914 0.060 0.000 2.509 114 V HA 0.577 4.640 4.120 -0.094 0.000 0.284 114 V C 0.212 176.352 176.094 0.077 0.000 1.047 114 V CA -0.060 62.260 62.300 0.034 0.000 0.952 114 V CB 1.424 33.205 31.823 -0.070 0.000 0.988 114 V HN 0.860 nan 8.190 nan 0.000 0.469 115 T N 2.026 116.658 114.554 0.130 0.000 2.671 115 T HA 0.858 5.151 4.350 -0.094 0.000 0.300 115 T C -0.271 174.602 174.700 0.289 0.000 1.238 115 T CA 0.315 62.561 62.100 0.244 0.000 1.020 115 T CB 1.845 70.848 68.868 0.225 0.000 1.503 115 T HN 1.236 nan 8.240 nan 0.000 0.497 116 G N 0.741 109.777 108.800 0.394 0.000 2.364 116 G HA2 0.542 4.445 3.960 -0.094 0.000 0.286 116 G HA3 0.542 4.445 3.960 -0.094 0.000 0.286 116 G C -1.379 173.761 174.900 0.400 0.000 1.241 116 G CA 0.204 45.546 45.100 0.404 0.000 0.887 116 G HN 1.532 nan 8.290 nan 0.000 0.484 117 S N -1.316 114.649 115.700 0.441 0.000 2.546 117 S HA 0.552 4.966 4.470 -0.094 0.000 0.274 117 S C 0.049 174.929 174.600 0.466 0.000 1.121 117 S CA -0.554 57.872 58.200 0.376 0.000 0.887 117 S CB 2.383 65.704 63.200 0.201 0.000 1.094 117 S HN 0.504 nan 8.310 nan 0.000 0.474 118 Q N 0.677 120.768 119.800 0.486 0.000 2.269 118 Q HA 0.297 4.581 4.340 -0.094 0.000 0.201 118 Q C 0.050 176.159 176.000 0.181 0.000 0.946 118 Q CA 0.947 56.929 55.803 0.299 0.000 0.877 118 Q CB 0.046 28.915 28.738 0.218 0.000 0.963 118 Q HN 0.731 nan 8.270 nan 0.000 0.472 119 I N 2.506 123.215 120.570 0.232 0.000 2.362 119 I HA 0.240 4.354 4.170 -0.094 0.000 0.289 119 I C -2.311 173.894 176.117 0.148 0.000 0.994 119 I CA -2.460 58.943 61.300 0.172 0.000 1.158 119 I CB 1.742 39.873 38.000 0.218 0.000 1.315 119 I HN -0.219 nan 8.210 nan 0.000 0.451 120 P HA -0.119 nan 4.420 nan 0.000 0.263 120 P C 1.265 178.608 177.300 0.072 0.000 1.168 120 P CA 0.321 63.475 63.100 0.091 0.000 0.759 120 P CB 0.463 32.207 31.700 0.074 0.000 0.782 121 L N 3.628 124.880 121.223 0.049 0.000 2.103 121 L HA -0.271 4.013 4.340 -0.094 0.000 0.215 121 L C 2.296 179.179 176.870 0.020 0.000 1.080 121 L CA 3.086 57.937 54.840 0.017 0.000 0.764 121 L CB -2.447 39.591 42.059 -0.035 0.000 0.890 121 L HN 0.578 nan 8.230 nan 0.000 0.435 122 A N -1.521 121.316 122.820 0.027 0.000 2.119 122 A HA 0.086 4.350 4.320 -0.094 0.000 0.217 122 A C 1.306 178.910 177.584 0.035 0.000 1.153 122 A CA 0.550 52.603 52.037 0.028 0.000 0.692 122 A CB -0.311 18.707 19.000 0.031 0.000 0.799 122 A HN 0.810 nan 8.150 nan 0.000 0.458 123 E N -0.978 119.249 120.200 0.045 0.000 2.250 123 E HA 0.440 4.733 4.350 -0.094 0.000 0.269 123 E C -0.865 175.768 176.600 0.054 0.000 1.018 123 E CA -0.974 55.456 56.400 0.050 0.000 0.873 123 E CB 1.161 30.896 29.700 0.059 0.000 1.134 123 E HN 0.257 nan 8.360 nan 0.000 0.403 124 L N 1.919 123.174 121.223 0.052 0.000 2.461 124 L HA 0.034 4.318 4.340 -0.094 0.000 0.272 124 L C 0.474 177.391 176.870 0.078 0.000 1.197 124 L CA 0.805 55.676 54.840 0.052 0.000 0.836 124 L CB 0.011 42.096 42.059 0.045 0.000 1.105 124 L HN 0.589 nan 8.230 nan 0.000 0.477 125 R N 0.889 121.429 120.500 0.066 0.000 3.953 125 R HA -0.181 4.103 4.340 -0.094 0.000 0.340 125 R C 0.370 176.735 176.300 0.109 0.000 1.195 125 R CA 0.757 56.907 56.100 0.082 0.000 0.929 125 R CB -2.408 27.981 30.300 0.149 0.000 1.402 125 R HN 0.686 nan 8.270 nan 0.000 0.540 126 S N 1.423 117.177 115.700 0.090 0.000 2.558 126 S HA -0.012 4.402 4.470 -0.094 0.000 0.288 126 S C 1.266 175.887 174.600 0.034 0.000 1.318 126 S CA 0.226 58.490 58.200 0.106 0.000 1.056 126 S CB 0.573 63.816 63.200 0.073 0.000 0.853 126 S HN 0.339 nan 8.310 nan 0.000 0.505 127 D N 3.427 123.874 120.400 0.077 0.000 2.339 127 D HA 0.108 4.691 4.640 -0.094 0.000 0.217 127 D C 1.610 177.887 176.300 -0.039 0.000 1.050 127 D CA 0.536 54.505 54.000 -0.051 0.000 0.856 127 D CB -0.716 40.075 40.800 -0.015 0.000 0.922 127 D HN 0.617 nan 8.370 nan 0.000 0.518 128 G N 1.024 109.835 108.800 0.019 0.000 2.404 128 G HA2 -0.304 3.600 3.960 -0.094 0.000 0.215 128 G HA3 -0.304 3.600 3.960 -0.094 0.000 0.215 128 G C 1.611 176.516 174.900 0.009 0.000 1.174 128 G CA 0.543 45.652 45.100 0.014 0.000 0.780 128 G HN 0.177 nan 8.290 nan 0.000 0.537 129 Q N -0.230 119.593 119.800 0.038 0.000 2.084 129 Q HA -0.004 4.279 4.340 -0.094 0.000 0.202 129 Q C 2.383 178.430 176.000 0.078 0.000 0.978 129 Q CA 0.969 56.867 55.803 0.158 0.000 0.844 129 Q CB -0.377 28.469 28.738 0.180 0.000 0.898 129 Q HN 0.497 nan 8.270 nan 0.000 0.426 130 I N 0.433 120.976 120.570 -0.045 0.000 2.353 130 I HA -0.191 3.923 4.170 -0.094 0.000 0.248 130 I C 1.227 177.278 176.117 -0.110 0.000 1.119 130 I CA 1.103 62.331 61.300 -0.120 0.000 1.417 130 I CB -0.193 37.727 38.000 -0.134 0.000 1.078 130 I HN 0.146 nan 8.210 nan 0.000 0.421 131 N N 0.300 118.950 118.700 -0.083 0.000 2.142 131 N HA -0.161 4.523 4.740 -0.094 0.000 0.186 131 N C 1.834 177.292 175.510 -0.086 0.000 1.023 131 N CA 1.406 54.432 53.050 -0.040 0.000 0.852 131 N CB -0.638 37.766 38.487 -0.138 0.000 0.998 131 N HN 0.310 nan 8.380 nan 0.000 0.424 132 L N 1.177 122.366 121.223 -0.056 0.000 1.994 132 L HA -0.042 4.242 4.340 -0.094 0.000 0.208 132 L C 2.154 178.950 176.870 -0.123 0.000 1.071 132 L CA 1.263 56.066 54.840 -0.061 0.000 0.745 132 L CB -1.002 41.051 42.059 -0.009 0.000 0.892 132 L HN 0.127 nan 8.230 nan 0.000 0.431 133 L N -0.110 121.016 121.223 -0.161 0.000 1.989 133 L HA -0.272 4.012 4.340 -0.094 0.000 0.211 133 L C 2.333 179.007 176.870 -0.326 0.000 1.071 133 L CA 1.924 56.522 54.840 -0.405 0.000 0.749 133 L CB -0.740 40.912 42.059 -0.678 0.000 0.890 133 L HN 0.396 nan 8.230 nan 0.000 0.431 134 N N 0.102 118.579 118.700 -0.371 0.000 2.069 134 N HA -0.204 4.480 4.740 -0.094 0.000 0.191 134 N C 1.819 176.921 175.510 -0.679 0.000 1.031 134 N CA 1.704 54.426 53.050 -0.547 0.000 0.852 134 N CB -0.600 37.436 38.487 -0.752 0.000 1.018 134 N HN 0.555 nan 8.380 nan 0.000 0.423 135 A N 1.326 123.766 122.820 -0.634 0.000 1.877 135 A HA -0.085 4.179 4.320 -0.094 0.000 0.216 135 A C 2.461 179.905 177.584 -0.234 0.000 1.186 135 A CA 1.029 52.813 52.037 -0.421 0.000 0.620 135 A CB -0.825 18.053 19.000 -0.204 0.000 0.822 135 A HN 0.223 nan 8.150 nan 0.000 0.443 136 L N -2.346 118.755 121.223 -0.203 0.000 1.989 136 L HA -0.228 4.056 4.340 -0.094 0.000 0.211 136 L C 2.613 179.434 176.870 -0.081 0.000 1.071 136 L CA 2.087 56.840 54.840 -0.145 0.000 0.749 136 L CB -0.759 41.179 42.059 -0.202 0.000 0.890 136 L HN 0.569 nan 8.230 nan 0.000 0.431 137 Y N 0.021 120.203 120.300 -0.196 0.000 2.165 137 Y HA -0.257 4.237 4.550 -0.094 0.000 0.286 137 Y C 2.400 178.263 175.900 -0.062 0.000 1.155 137 Y CA 1.721 59.744 58.100 -0.128 0.000 1.164 137 Y CB -0.195 38.172 38.460 -0.156 0.000 0.978 137 Y HN -0.153 nan 8.280 nan 0.000 0.513 138 V N -0.063 119.833 119.914 -0.030 0.000 2.379 138 V HA -0.276 3.788 4.120 -0.094 0.000 0.245 138 V C 2.609 178.687 176.094 -0.027 0.000 1.044 138 V CA 1.613 63.913 62.300 -0.000 0.000 1.036 138 V CB -1.353 30.423 31.823 -0.079 0.000 0.664 138 V HN 0.551 nan 8.190 nan 0.000 0.453 139 A N -0.091 122.689 122.820 -0.066 0.000 1.940 139 A HA -0.161 4.103 4.320 -0.094 0.000 0.219 139 A C 2.357 179.892 177.584 -0.081 0.000 1.176 139 A CA 2.281 54.290 52.037 -0.047 0.000 0.631 139 A CB -0.633 18.338 19.000 -0.049 0.000 0.814 139 A HN 0.576 nan 8.150 nan 0.000 0.446 140 A N -0.625 122.113 122.820 -0.136 0.000 1.898 140 A HA -0.058 4.206 4.320 -0.094 0.000 0.214 140 A C 1.931 179.375 177.584 -0.234 0.000 1.183 140 A CA 1.423 53.358 52.037 -0.171 0.000 0.622 140 A CB -0.277 18.613 19.000 -0.183 0.000 0.824 140 A HN 0.554 nan 8.150 nan 0.000 0.444 141 N N -2.198 116.302 118.700 -0.333 0.000 2.414 141 N HA 0.092 4.775 4.740 -0.094 0.000 0.177 141 N C -0.749 174.394 175.510 -0.611 0.000 1.062 141 N CA 0.557 53.310 53.050 -0.495 0.000 0.890 141 N CB 0.438 38.480 38.487 -0.740 0.000 1.070 141 N HN 0.487 nan 8.380 nan 0.000 0.454 142 Y N 1.552 121.758 120.300 -0.157 0.000 2.511 142 Y HA 0.343 4.837 4.550 -0.094 0.000 0.356 142 Y C -2.320 173.545 175.900 -0.058 0.000 1.002 142 Y CA -2.082 55.971 58.100 -0.079 0.000 1.127 142 Y CB 0.871 39.308 38.460 -0.040 0.000 1.137 142 Y HN -0.069 nan 8.280 nan 0.000 0.652 143 P HA 0.173 nan 4.420 nan 0.000 0.271 143 P C -0.214 177.103 177.300 0.028 0.000 1.220 143 P CA 0.490 63.599 63.100 0.016 0.000 0.768 143 P CB 1.601 33.292 31.700 -0.016 0.000 0.848 144 I N 3.479 124.069 120.570 0.035 0.000 2.418 144 I HA 0.203 4.316 4.170 -0.094 0.000 0.287 144 I C 0.367 176.486 176.117 0.004 0.000 1.008 144 I CA -0.779 60.525 61.300 0.008 0.000 1.104 144 I CB 1.507 39.516 38.000 0.014 0.000 1.264 144 I HN 0.111 nan 8.210 nan 0.000 0.438 145 N N 7.029 125.701 118.700 -0.046 0.000 3.050 145 N HA 0.217 4.901 4.740 -0.094 0.000 0.289 145 N C -0.586 174.907 175.510 -0.029 0.000 1.209 145 N CA 0.198 53.239 53.050 -0.015 0.000 1.154 145 N CB 0.143 38.606 38.487 -0.040 0.000 1.444 145 N HN 0.637 nan 8.380 nan 0.000 0.529 146 E N -0.813 119.395 120.200 0.013 0.000 2.412 146 E HA 0.282 4.576 4.350 -0.094 0.000 0.279 146 E C -0.821 175.788 176.600 0.015 0.000 0.984 146 E CA -0.860 55.541 56.400 0.001 0.000 0.788 146 E CB 2.240 31.922 29.700 -0.029 0.000 1.277 146 E HN -0.102 nan 8.360 nan 0.000 0.455 147 V N 2.351 122.251 119.914 -0.023 0.000 2.446 147 V HA 0.134 4.197 4.120 -0.094 0.000 0.276 147 V C 0.382 176.455 176.094 -0.035 0.000 1.030 147 V CA 0.323 62.605 62.300 -0.030 0.000 1.033 147 V CB -0.148 31.624 31.823 -0.086 0.000 0.993 147 V HN 0.745 nan 8.190 nan 0.000 0.477 148 T N 3.283 117.841 114.554 0.006 0.000 2.940 148 T HA 0.788 5.081 4.350 -0.094 0.000 0.288 148 T C -0.714 174.000 174.700 0.024 0.000 1.045 148 T CA -0.857 61.256 62.100 0.022 0.000 1.018 148 T CB 2.145 71.048 68.868 0.057 0.000 1.151 148 T HN 0.425 nan 8.240 nan 0.000 0.529 149 L N 1.457 122.708 121.223 0.047 0.000 2.376 149 L HA 0.694 4.978 4.340 -0.094 0.000 0.275 149 L C -1.600 175.362 176.870 0.152 0.000 0.987 149 L CA -1.117 53.742 54.840 0.032 0.000 0.828 149 L CB 1.211 43.197 42.059 -0.122 0.000 1.249 149 L HN 0.790 nan 8.230 nan 0.000 0.409 150 F N 5.548 125.538 119.950 0.067 0.000 2.410 150 F HA 0.604 5.074 4.527 -0.094 0.000 0.349 150 F C -1.272 174.672 175.800 0.239 0.000 1.117 150 F CA -0.210 57.838 58.000 0.080 0.000 1.104 150 F CB 0.986 39.990 39.000 0.007 0.000 1.122 150 F HN 0.379 nan 8.300 nan 0.000 0.483 151 F N 5.610 125.303 119.950 -0.429 0.000 2.615 151 F HA 0.214 4.685 4.527 -0.093 0.000 0.312 151 F C 0.100 175.771 175.800 -0.215 0.000 1.119 151 F CA -1.000 56.954 58.000 -0.076 0.000 0.979 151 F CB 1.251 40.396 39.000 0.241 0.000 1.266 151 F HN 0.633 nan 8.300 nan 0.000 0.444 152 N N 4.857 123.448 118.700 -0.182 0.000 2.688 152 N HA -0.271 4.412 4.740 -0.094 0.000 0.258 152 N C -0.312 175.098 175.510 -0.168 0.000 1.016 152 N CA 1.094 54.107 53.050 -0.062 0.000 0.747 152 N CB -0.511 38.077 38.487 0.170 0.000 0.895 152 N HN 0.913 nan 8.380 nan 0.000 0.543 153 N N -1.764 116.762 118.700 -0.289 0.000 2.878 153 N HA -0.188 4.496 4.740 -0.094 0.000 0.247 153 N C -0.557 174.708 175.510 -0.408 0.000 1.021 153 N CA 1.419 54.356 53.050 -0.189 0.000 0.873 153 N CB -0.782 37.669 38.487 -0.059 0.000 1.128 153 N HN 0.667 nan 8.380 nan 0.000 0.571 154 R N -0.094 119.906 120.500 -0.834 0.000 2.686 154 R HA 0.603 4.887 4.340 -0.094 0.000 0.283 154 R C -0.766 174.879 176.300 -1.091 0.000 0.978 154 R CA -0.736 54.881 56.100 -0.805 0.000 0.897 154 R CB 1.931 31.774 30.300 -0.762 0.000 1.192 154 R HN 0.035 nan 8.270 nan 0.000 0.457 155 L N 3.054 123.888 121.223 -0.647 0.000 2.287 155 L HA 0.484 4.767 4.340 -0.094 0.000 0.287 155 L C -1.571 175.056 176.870 -0.405 0.000 1.022 155 L CA -0.256 54.391 54.840 -0.322 0.000 0.814 155 L CB 0.708 42.789 42.059 0.037 0.000 1.217 155 L HN 0.486 nan 8.230 nan 0.000 0.420 156 Y N 3.103 123.379 120.300 -0.041 0.000 2.487 156 Y HA 0.526 5.021 4.550 -0.093 0.000 0.337 156 Y C 0.175 176.046 175.900 -0.049 0.000 1.076 156 Y CA -0.820 57.252 58.100 -0.047 0.000 1.115 156 Y CB 1.116 39.540 38.460 -0.060 0.000 1.235 156 Y HN 0.497 nan 8.280 nan 0.000 0.468 157 R N 0.737 121.309 120.500 0.120 0.000 2.449 157 R HA 0.145 4.429 4.340 -0.094 0.000 0.296 157 R C 1.200 177.490 176.300 -0.017 0.000 1.047 157 R CA 0.630 56.744 56.100 0.023 0.000 1.018 157 R CB 0.300 30.598 30.300 -0.003 0.000 0.962 157 R HN 1.053 nan 8.270 nan 0.000 0.428 158 G N 3.587 112.348 108.800 -0.066 0.000 2.469 158 G HA2 -0.360 3.544 3.960 -0.094 0.000 0.219 158 G HA3 -0.360 3.544 3.960 -0.094 0.000 0.219 158 G C 0.881 175.680 174.900 -0.168 0.000 1.150 158 G CA 0.963 45.989 45.100 -0.123 0.000 0.763 158 G HN 0.840 nan 8.290 nan 0.000 0.561 159 N N -0.521 118.066 118.700 -0.189 0.000 2.370 159 N HA 0.080 4.764 4.740 -0.094 0.000 0.198 159 N C 1.428 176.865 175.510 -0.123 0.000 1.156 159 N CA -0.014 52.916 53.050 -0.199 0.000 0.839 159 N CB 0.176 38.461 38.487 -0.336 0.000 0.989 159 N HN 0.139 nan 8.380 nan 0.000 0.468 160 R N -0.218 120.220 120.500 -0.104 0.000 2.437 160 R HA 0.153 4.436 4.340 -0.094 0.000 0.257 160 R C 0.091 176.323 176.300 -0.114 0.000 0.927 160 R CA 0.223 56.274 56.100 -0.081 0.000 1.078 160 R CB 0.099 30.374 30.300 -0.041 0.000 1.161 160 R HN 0.447 nan 8.270 nan 0.000 0.529 161 T N -1.754 112.712 114.554 -0.146 0.000 2.918 161 T HA 0.497 4.791 4.350 -0.094 0.000 0.283 161 T C 0.162 174.772 174.700 -0.150 0.000 1.001 161 T CA -0.420 61.574 62.100 -0.176 0.000 1.041 161 T CB 2.568 71.317 68.868 -0.198 0.000 1.028 161 T HN -0.083 nan 8.240 nan 0.000 0.511 162 T N -0.053 114.437 114.554 -0.106 0.000 2.889 162 T HA 0.386 4.679 4.350 -0.094 0.000 0.315 162 T C -1.278 173.383 174.700 -0.065 0.000 1.291 162 T CA -0.872 61.171 62.100 -0.095 0.000 1.028 162 T CB 1.586 70.357 68.868 -0.161 0.000 1.235 162 T HN 0.825 nan 8.240 nan 0.000 0.491 163 K N 2.775 123.073 120.400 -0.170 0.000 2.294 163 K HA 0.527 4.790 4.320 -0.094 0.000 0.288 163 K C 0.809 177.155 176.600 -0.423 0.000 1.072 163 K CA 0.101 56.034 56.287 -0.590 0.000 0.960 163 K CB 0.066 32.226 32.500 -0.568 0.000 1.043 163 K HN 0.603 nan 8.250 nan 0.000 0.455 164 A N 4.612 127.135 122.820 -0.495 0.000 2.140 164 A HA 0.066 4.330 4.320 -0.094 0.000 0.209 164 A C -0.083 177.097 177.584 -0.675 0.000 1.181 164 A CA 0.306 51.998 52.037 -0.575 0.000 0.824 164 A CB 0.246 18.818 19.000 -0.714 0.000 0.879 164 A HN 0.711 nan 8.150 nan 0.000 0.480 165 H N -0.909 118.022 119.070 -0.231 0.000 2.917 165 H HA 0.466 4.966 4.556 -0.093 0.000 0.279 165 H C 0.988 176.195 175.328 -0.201 0.000 1.211 165 H CA 0.007 55.954 56.048 -0.169 0.000 1.534 165 H CB 0.988 30.677 29.762 -0.122 0.000 1.581 165 H HN 0.260 nan 8.280 nan 0.000 0.510 166 A N 1.825 124.592 122.820 -0.088 0.000 1.978 166 A HA -0.160 4.104 4.320 -0.094 0.000 0.220 166 A C 1.517 179.046 177.584 -0.093 0.000 1.170 166 A CA 1.637 53.609 52.037 -0.108 0.000 0.636 166 A CB 0.092 19.044 19.000 -0.080 0.000 0.810 166 A HN 0.533 nan 8.150 nan 0.000 0.448 167 D N -1.193 119.163 120.400 -0.075 0.000 2.407 167 D HA 0.156 4.739 4.640 -0.094 0.000 0.208 167 D C 0.897 177.094 176.300 -0.171 0.000 1.083 167 D CA 0.585 54.519 54.000 -0.109 0.000 0.844 167 D CB 0.328 41.077 40.800 -0.085 0.000 0.967 167 D HN 0.383 nan 8.370 nan 0.000 0.506 168 G N -0.234 108.496 108.800 -0.116 0.000 2.425 168 G HA2 0.280 4.184 3.960 -0.094 0.000 0.302 168 G HA3 0.280 4.184 3.960 -0.094 0.000 0.302 168 G C 0.238 175.098 174.900 -0.066 0.000 1.159 168 G CA -0.503 44.526 45.100 -0.119 0.000 0.865 168 G HN -0.133 nan 8.290 nan 0.000 0.515 169 F N 0.141 120.152 119.950 0.101 0.000 2.234 169 F HA -0.005 4.466 4.527 -0.093 0.000 0.299 169 F C 2.046 178.022 175.800 0.293 0.000 1.087 169 F CA 0.985 59.097 58.000 0.187 0.000 1.340 169 F CB 0.123 39.183 39.000 0.100 0.000 1.031 169 F HN 0.432 nan 8.300 nan 0.000 0.500 170 D N 0.215 120.821 120.400 0.344 0.000 3.032 170 D HA 0.137 4.720 4.640 -0.094 0.000 0.241 170 D C 1.449 177.903 176.300 0.257 0.000 1.196 170 D CA 0.407 54.591 54.000 0.306 0.000 0.927 170 D CB -0.193 40.698 40.800 0.152 0.000 1.129 170 D HN 0.207 nan 8.370 nan 0.000 0.458 171 A N 0.242 123.184 122.820 0.204 0.000 1.972 171 A HA -0.022 4.242 4.320 -0.094 0.000 0.219 171 A C 0.506 177.792 177.584 -0.497 0.000 1.169 171 A CA 0.520 52.424 52.037 -0.222 0.000 0.635 171 A CB -0.373 18.293 19.000 -0.556 0.000 0.810 171 A HN 0.332 nan 8.150 nan 0.000 0.446 172 F N -1.263 118.602 119.950 -0.142 0.000 2.450 172 F HA 0.652 5.122 4.527 -0.095 0.000 0.332 172 F C 0.454 176.052 175.800 -0.337 0.000 1.093 172 F CA -0.294 57.537 58.000 -0.282 0.000 1.003 172 F CB 1.716 40.500 39.000 -0.359 0.000 1.151 172 F HN 0.156 nan 8.300 nan 0.000 0.474 173 A N 1.126 123.786 122.820 -0.267 0.000 2.430 173 A HA 0.705 4.968 4.320 -0.094 0.000 0.300 173 A C -0.798 176.513 177.584 -0.456 0.000 1.124 173 A CA -0.666 51.161 52.037 -0.351 0.000 0.766 173 A CB 1.625 20.518 19.000 -0.177 0.000 1.328 173 A HN 0.570 nan 8.150 nan 0.000 0.424 174 S N 1.336 116.814 115.700 -0.369 0.000 2.130 174 S HA 0.461 4.874 4.470 -0.094 0.000 0.165 174 S C -1.810 172.748 174.600 -0.069 0.000 1.677 174 S CA -1.371 56.709 58.200 -0.201 0.000 1.227 174 S CB 0.393 63.555 63.200 -0.062 0.000 1.115 174 S HN 0.452 nan 8.310 nan 0.000 0.452 175 P HA -0.042 nan 4.420 nan 0.000 0.216 175 P C 0.517 177.807 177.300 -0.016 0.000 1.150 175 P CA 1.205 64.279 63.100 -0.043 0.000 0.837 175 P CB 0.091 31.757 31.700 -0.057 0.000 0.786 176 N N -1.076 117.614 118.700 -0.016 0.000 2.203 176 N HA 0.175 4.859 4.740 -0.094 0.000 0.207 176 N C -0.040 175.475 175.510 0.008 0.000 1.130 176 N CA 0.001 53.050 53.050 -0.003 0.000 0.861 176 N CB 0.789 39.272 38.487 -0.007 0.000 1.005 176 N HN 0.153 nan 8.380 nan 0.000 0.507 177 L N 0.826 122.059 121.223 0.017 0.000 2.526 177 L HA 0.480 4.763 4.340 -0.094 0.000 0.263 177 L C -2.667 174.241 176.870 0.063 0.000 0.943 177 L CA -1.543 53.316 54.840 0.033 0.000 0.859 177 L CB 2.365 44.441 42.059 0.028 0.000 1.313 177 L HN -0.204 nan 8.230 nan 0.000 0.406 178 P HA 0.221 nan 4.420 nan 0.000 0.270 178 P C -2.621 174.732 177.300 0.087 0.000 1.227 178 P CA -0.735 62.406 63.100 0.068 0.000 0.788 178 P CB -0.341 31.380 31.700 0.035 0.000 0.926 179 P HA 0.045 nan 4.420 nan 0.000 0.271 179 P C 0.515 177.790 177.300 -0.043 0.000 1.233 179 P CA 0.238 63.320 63.100 -0.029 0.000 0.789 179 P CB 0.627 32.188 31.700 -0.231 0.000 0.951 180 L N -0.228 120.956 121.223 -0.064 0.000 2.307 180 L HA 0.232 4.515 4.340 -0.094 0.000 0.211 180 L C 1.289 178.129 176.870 -0.049 0.000 1.099 180 L CA 0.748 55.566 54.840 -0.036 0.000 0.816 180 L CB -0.182 41.867 42.059 -0.017 0.000 0.952 180 L HN 0.302 nan 8.230 nan 0.000 0.455 181 L N -0.545 120.624 121.223 -0.091 0.000 2.506 181 L HA 0.471 4.755 4.340 -0.094 0.000 0.257 181 L C -1.638 175.157 176.870 -0.125 0.000 0.964 181 L CA -0.443 54.346 54.840 -0.085 0.000 0.836 181 L CB 2.816 44.849 42.059 -0.044 0.000 1.384 181 L HN -0.087 nan 8.230 nan 0.000 0.410 182 E N 2.626 122.763 120.200 -0.105 0.000 2.293 182 E HA 0.703 4.997 4.350 -0.094 0.000 0.270 182 E C -1.320 175.239 176.600 -0.069 0.000 0.879 182 E CA -0.933 55.406 56.400 -0.102 0.000 0.756 182 E CB 2.368 32.015 29.700 -0.089 0.000 1.208 182 E HN 0.664 nan 8.360 nan 0.000 0.428 183 A N 1.875 124.674 122.820 -0.035 0.000 2.287 183 A HA 0.788 5.051 4.320 -0.094 0.000 0.317 183 A C -0.066 177.495 177.584 -0.037 0.000 1.220 183 A CA -0.056 51.971 52.037 -0.017 0.000 0.835 183 A CB 1.230 20.278 19.000 0.080 0.000 1.180 183 A HN 0.667 nan 8.150 nan 0.000 0.500 184 G N 0.425 109.194 108.800 -0.052 0.000 3.259 184 G HA2 0.443 4.347 3.960 -0.094 0.000 0.178 184 G HA3 0.443 4.347 3.960 -0.094 0.000 0.178 184 G C 0.844 175.672 174.900 -0.120 0.000 1.129 184 G CA -0.274 44.786 45.100 -0.067 0.000 0.816 184 G HN 0.494 nan 8.290 nan 0.000 0.634 185 I N 0.546 121.021 120.570 -0.158 0.000 2.185 185 I HA -0.124 3.989 4.170 -0.094 0.000 0.246 185 I C 0.987 176.802 176.117 -0.503 0.000 1.088 185 I CA 1.265 62.372 61.300 -0.321 0.000 1.347 185 I CB -0.338 37.453 38.000 -0.349 0.000 1.041 185 I HN 0.258 nan 8.210 nan 0.000 0.415 186 H N -0.870 118.177 119.070 -0.039 0.000 2.737 186 H HA 0.497 4.996 4.556 -0.094 0.000 0.358 186 H C -0.354 174.928 175.328 -0.077 0.000 1.187 186 H CA -0.983 55.047 56.048 -0.029 0.000 1.221 186 H CB 1.492 31.252 29.762 -0.003 0.000 1.799 186 H HN -0.193 nan 8.280 nan 0.000 0.568 187 I N 2.013 122.586 120.570 0.005 0.000 2.336 187 I HA 0.299 4.413 4.170 -0.094 0.000 0.292 187 I C -0.189 175.769 176.117 -0.265 0.000 0.991 187 I CA -0.664 60.480 61.300 -0.259 0.000 1.227 187 I CB 0.848 38.415 38.000 -0.722 0.000 1.366 187 I HN 0.421 nan 8.210 nan 0.000 0.466 188 R N 5.951 126.341 120.500 -0.183 0.000 2.439 188 R HA 0.417 4.700 4.340 -0.094 0.000 0.310 188 R C -0.221 176.021 176.300 -0.097 0.000 0.955 188 R CA -0.832 55.208 56.100 -0.100 0.000 0.853 188 R CB 1.754 32.030 30.300 -0.040 0.000 1.171 188 R HN 0.514 nan 8.270 nan 0.000 0.449 189 R N 2.269 122.742 120.500 -0.046 0.000 2.442 189 R HA 0.174 4.458 4.340 -0.094 0.000 0.291 189 R C 0.073 176.367 176.300 -0.009 0.000 1.069 189 R CA -0.370 55.725 56.100 -0.008 0.000 1.022 189 R CB 0.526 30.857 30.300 0.051 0.000 0.976 189 R HN 0.190 nan 8.270 nan 0.000 0.443 190 L N 2.171 123.384 121.223 -0.016 0.000 2.454 190 L HA 0.123 4.407 4.340 -0.094 0.000 0.256 190 L C 1.112 177.980 176.870 -0.002 0.000 1.136 190 L CA 0.078 54.910 54.840 -0.012 0.000 0.804 190 L CB 0.554 42.602 42.059 -0.019 0.000 1.181 190 L HN 0.462 nan 8.230 nan 0.000 0.469 191 N N -0.230 118.470 118.700 0.001 0.000 2.652 191 N HA 0.026 4.710 4.740 -0.094 0.000 0.259 191 N C -0.823 174.690 175.510 0.005 0.000 1.240 191 N CA 0.026 53.079 53.050 0.004 0.000 0.951 191 N CB -0.298 38.192 38.487 0.005 0.000 1.281 191 N HN 0.562 nan 8.380 nan 0.000 0.507 192 T N 2.043 116.599 114.554 0.004 0.000 2.814 192 T HA 0.205 4.499 4.350 -0.094 0.000 0.297 192 T C -2.306 172.397 174.700 0.006 0.000 0.956 192 T CA -0.870 61.234 62.100 0.007 0.000 1.123 192 T CB 0.824 69.696 68.868 0.007 0.000 0.902 192 T HN 0.204 nan 8.240 nan 0.000 0.528 193 P HA 0.192 nan 4.420 nan 0.000 0.263 193 P C -2.297 175.007 177.300 0.007 0.000 1.195 193 P CA -1.012 62.093 63.100 0.009 0.000 0.762 193 P CB -0.446 31.261 31.700 0.012 0.000 0.799 194 P HA 0.113 nan 4.420 nan 0.000 0.268 194 P C -0.335 176.971 177.300 0.011 0.000 1.208 194 P CA -0.034 63.066 63.100 0.001 0.000 0.777 194 P CB 0.423 32.125 31.700 0.002 0.000 0.875 195 A N 4.007 126.831 122.820 0.006 0.000 2.386 195 A HA 0.417 4.681 4.320 -0.094 0.000 0.248 195 A C -1.957 175.662 177.584 0.057 0.000 1.082 195 A CA -1.156 50.892 52.037 0.019 0.000 0.789 195 A CB -1.135 17.866 19.000 0.000 0.000 1.025 195 A HN 0.454 nan 8.150 nan 0.000 0.490 196 P HA 0.103 nan 4.420 nan 0.000 0.263 196 P C -0.959 176.414 177.300 0.122 0.000 1.195 196 P CA 0.820 63.967 63.100 0.077 0.000 0.762 196 P CB 0.227 31.960 31.700 0.055 0.000 0.799 197 H N 1.491 120.570 119.070 0.014 0.000 2.924 197 H HA 0.547 5.046 4.556 -0.094 0.000 0.333 197 H C -0.200 175.142 175.328 0.024 0.000 0.979 197 H CA -0.450 55.607 56.048 0.016 0.000 1.326 197 H CB 0.894 30.666 29.762 0.017 0.000 1.600 197 H HN 0.484 nan 8.280 nan 0.000 0.520 198 G N 3.681 112.251 108.800 -0.383 0.000 2.415 198 G HA2 0.347 4.250 3.960 -0.094 0.000 0.269 198 G HA3 0.347 4.250 3.960 -0.094 0.000 0.269 198 G C -0.663 173.950 174.900 -0.478 0.000 1.209 198 G CA -0.625 44.291 45.100 -0.308 0.000 0.835 198 G HN 0.714 nan 8.290 nan 0.000 0.534 199 E N 0.122 120.176 120.200 -0.243 0.000 2.214 199 E HA 0.647 4.940 4.350 -0.094 0.000 0.274 199 E C 0.481 177.041 176.600 -0.067 0.000 0.977 199 E CA 0.074 56.389 56.400 -0.142 0.000 0.827 199 E CB 1.927 31.596 29.700 -0.052 0.000 1.130 199 E HN 0.910 nan 8.360 nan 0.000 0.394 200 G N 1.765 110.548 108.800 -0.028 0.000 2.315 200 G HA2 -0.130 3.773 3.960 -0.094 0.000 0.296 200 G HA3 -0.130 3.773 3.960 -0.094 0.000 0.296 200 G C -1.176 173.726 174.900 0.005 0.000 1.289 200 G CA -0.977 44.118 45.100 -0.008 0.000 0.996 200 G HN 0.567 nan 8.290 nan 0.000 0.487 201 E N -0.343 119.857 120.200 -0.001 0.000 2.376 201 E HA 0.383 4.677 4.350 -0.094 0.000 0.266 201 E C 0.572 177.138 176.600 -0.056 0.000 1.009 201 E CA -0.635 55.762 56.400 -0.005 0.000 0.902 201 E CB 0.718 30.412 29.700 -0.010 0.000 0.972 201 E HN 0.776 nan 8.360 nan 0.000 0.439 202 L N 5.746 126.904 121.223 -0.108 0.000 2.601 202 L HA 0.080 4.364 4.340 -0.094 0.000 0.277 202 L C -0.828 175.918 176.870 -0.207 0.000 1.219 202 L CA 1.051 55.741 54.840 -0.250 0.000 0.915 202 L CB 0.153 41.837 42.059 -0.625 0.000 1.160 202 L HN 0.496 nan 8.230 nan 0.000 0.494 203 I N 5.710 126.166 120.570 -0.191 0.000 2.404 203 I HA 0.349 4.463 4.170 -0.094 0.000 0.293 203 I C -0.794 175.150 176.117 -0.289 0.000 0.992 203 I CA -0.881 60.276 61.300 -0.238 0.000 1.149 203 I CB 1.791 39.650 38.000 -0.236 0.000 1.315 203 I HN 0.226 nan 8.210 nan 0.000 0.446 204 V N 5.469 125.208 119.914 -0.293 0.000 2.350 204 V HA 0.265 4.328 4.120 -0.094 0.000 0.285 204 V C -0.603 175.381 176.094 -0.183 0.000 1.014 204 V CA -0.678 61.510 62.300 -0.186 0.000 0.831 204 V CB 1.007 32.765 31.823 -0.109 0.000 1.000 204 V HN 0.604 nan 8.190 nan 0.000 0.433 205 H N 5.589 124.723 119.070 0.108 0.000 2.652 205 H HA 0.403 4.903 4.556 -0.094 0.000 0.298 205 H C -2.356 173.074 175.328 0.170 0.000 1.076 205 H CA -1.560 54.594 56.048 0.176 0.000 1.360 205 H CB 0.953 30.935 29.762 0.368 0.000 1.421 205 H HN 0.468 nan 8.280 nan 0.000 0.464 206 P HA 0.126 nan 4.420 nan 0.000 0.274 206 P C -0.213 177.204 177.300 0.195 0.000 1.237 206 P CA -0.374 62.828 63.100 0.171 0.000 0.793 206 P CB 0.961 32.727 31.700 0.111 0.000 0.977 207 I N -2.393 118.281 120.570 0.174 0.000 3.108 207 I HA 0.839 4.952 4.170 -0.094 0.000 0.312 207 I C -0.644 175.540 176.117 0.112 0.000 1.095 207 I CA -0.911 60.493 61.300 0.174 0.000 1.000 207 I CB 2.539 40.698 38.000 0.266 0.000 1.229 207 I HN 0.314 nan 8.210 nan 0.000 0.454 208 T N -0.278 114.338 114.554 0.104 0.000 2.896 208 T HA 0.619 4.912 4.350 -0.094 0.000 0.297 208 T C -2.965 171.783 174.700 0.081 0.000 1.108 208 T CA -1.989 60.151 62.100 0.065 0.000 1.004 208 T CB 1.422 70.314 68.868 0.040 0.000 1.159 208 T HN 0.462 nan 8.240 nan 0.000 0.499 209 P HA 0.220 nan 4.420 nan 0.000 0.265 209 P C -0.840 176.481 177.300 0.036 0.000 1.193 209 P CA -0.048 63.090 63.100 0.063 0.000 0.765 209 P CB 0.258 31.970 31.700 0.021 0.000 0.823 210 Q N 3.169 122.978 119.800 0.015 0.000 2.285 210 Q HA 0.330 4.614 4.340 -0.094 0.000 0.269 210 Q C -2.539 173.398 176.000 -0.105 0.000 1.030 210 Q CA -1.967 53.761 55.803 -0.125 0.000 0.788 210 Q CB 2.046 30.581 28.738 -0.339 0.000 1.266 210 Q HN 0.349 nan 8.270 nan 0.000 0.438 211 P HA 0.355 nan 4.420 nan 0.000 0.280 211 P C -0.575 176.697 177.300 -0.046 0.000 1.300 211 P CA 0.028 63.119 63.100 -0.014 0.000 0.785 211 P CB 0.512 32.219 31.700 0.011 0.000 0.874 212 I N 2.325 122.877 120.570 -0.031 0.000 2.533 212 I HA 0.502 4.615 4.170 -0.094 0.000 0.290 212 I C 0.656 176.730 176.117 -0.071 0.000 1.056 212 I CA -0.783 60.475 61.300 -0.070 0.000 1.057 212 I CB 2.608 40.570 38.000 -0.063 0.000 1.240 212 I HN 0.286 nan 8.210 nan 0.000 0.423 213 G N 4.457 113.101 108.800 -0.261 0.000 2.400 213 G HA2 0.645 4.549 3.960 -0.094 0.000 0.333 213 G HA3 0.645 4.549 3.960 -0.094 0.000 0.333 213 G C -1.054 173.620 174.900 -0.376 0.000 1.143 213 G CA -0.444 44.363 45.100 -0.488 0.000 0.914 213 G HN 0.325 nan 8.290 nan 0.000 0.480 214 V N 1.757 121.556 119.914 -0.191 0.000 2.350 214 V HA 0.364 4.428 4.120 -0.094 0.000 0.285 214 V C -0.251 175.842 176.094 -0.002 0.000 1.014 214 V CA -0.654 61.605 62.300 -0.068 0.000 0.831 214 V CB 1.353 33.198 31.823 0.037 0.000 1.000 214 V HN 0.521 nan 8.190 nan 0.000 0.433 215 V N 3.817 123.725 119.914 -0.010 0.000 2.398 215 V HA 0.443 4.506 4.120 -0.094 0.000 0.286 215 V C 0.410 176.571 176.094 0.112 0.000 1.026 215 V CA -0.289 62.077 62.300 0.110 0.000 0.868 215 V CB 1.928 33.820 31.823 0.116 0.000 0.982 215 V HN 0.877 nan 8.190 nan 0.000 0.443 216 T N 6.203 120.859 114.554 0.171 0.000 2.799 216 T HA 0.504 4.797 4.350 -0.094 0.000 0.286 216 T C -0.032 174.794 174.700 0.209 0.000 0.973 216 T CA -0.279 61.912 62.100 0.153 0.000 1.035 216 T CB 0.707 69.660 68.868 0.143 0.000 0.932 216 T HN 0.292 nan 8.240 nan 0.000 0.469 217 I N 5.150 125.718 120.570 -0.003 0.000 2.395 217 I HA 0.356 4.469 4.170 -0.094 0.000 0.289 217 I C -0.255 175.809 176.117 -0.088 0.000 1.023 217 I CA -0.567 60.594 61.300 -0.232 0.000 1.350 217 I CB -0.058 37.586 38.000 -0.593 0.000 1.409 217 I HN 0.722 nan 8.210 nan 0.000 0.507 218 Y N 4.690 124.940 120.300 -0.083 0.000 2.592 218 Y HA 0.626 5.116 4.550 -0.101 0.000 0.334 218 Y C -3.102 172.874 175.900 0.126 0.000 1.136 218 Y CA -3.215 54.961 58.100 0.127 0.000 1.042 218 Y CB 0.426 38.934 38.460 0.081 0.000 1.325 218 Y HN 0.302 nan 8.280 nan 0.000 0.457 219 P HA 0.270 nan 4.420 nan 0.000 0.263 219 P C 0.666 177.984 177.300 0.029 0.000 1.195 219 P CA 2.065 65.215 63.100 0.084 0.000 0.762 219 P CB 0.600 32.357 31.700 0.095 0.000 0.799 220 G N 3.115 111.859 108.800 -0.093 0.000 2.131 220 G HA2 -0.248 3.656 3.960 -0.094 0.000 0.223 220 G HA3 -0.248 3.656 3.960 -0.094 0.000 0.223 220 G C 0.141 174.925 174.900 -0.193 0.000 0.990 220 G CA -0.417 44.640 45.100 -0.072 0.000 0.671 220 G HN 0.612 nan 8.290 nan 0.000 0.521 221 I N 2.204 122.458 120.570 -0.527 0.000 2.588 221 I HA 0.482 4.595 4.170 -0.094 0.000 0.283 221 I C 0.957 176.954 176.117 -0.200 0.000 1.119 221 I CA 0.279 61.232 61.300 -0.579 0.000 1.419 221 I CB 0.840 38.307 38.000 -0.889 0.000 1.394 221 I HN 0.415 nan 8.210 nan 0.000 0.562 222 S N 5.624 121.320 115.700 -0.006 0.000 2.638 222 S HA 0.553 4.967 4.470 -0.094 0.000 0.298 222 S C 0.894 175.646 174.600 0.253 0.000 1.111 222 S CA -0.256 58.003 58.200 0.099 0.000 1.027 222 S CB 1.784 65.027 63.200 0.072 0.000 1.064 222 S HN 0.811 nan 8.310 nan 0.000 0.525 223 A N 1.117 124.080 122.820 0.238 0.000 2.024 223 A HA -0.129 4.135 4.320 -0.094 0.000 0.220 223 A C 1.653 179.269 177.584 0.052 0.000 1.164 223 A CA 1.837 53.967 52.037 0.156 0.000 0.643 223 A CB -1.099 17.955 19.000 0.089 0.000 0.806 223 A HN 0.886 nan 8.150 nan 0.000 0.451 224 D N -0.033 120.402 120.400 0.058 0.000 2.158 224 D HA -0.140 4.444 4.640 -0.094 0.000 0.197 224 D C 2.060 178.365 176.300 0.008 0.000 0.995 224 D CA 1.584 55.596 54.000 0.021 0.000 0.846 224 D CB -0.505 40.307 40.800 0.020 0.000 0.941 224 D HN 0.301 nan 8.370 nan 0.000 0.456 225 V N 0.784 120.735 119.914 0.061 0.000 2.255 225 V HA -0.231 3.833 4.120 -0.094 0.000 0.247 225 V C 2.727 178.889 176.094 0.114 0.000 1.051 225 V CA 1.267 63.614 62.300 0.077 0.000 1.018 225 V CB -0.746 31.206 31.823 0.215 0.000 0.641 225 V HN 0.064 nan 8.190 nan 0.000 0.445 226 V N -0.105 119.853 119.914 0.074 0.000 2.407 226 V HA -0.231 3.832 4.120 -0.094 0.000 0.248 226 V C 2.592 178.703 176.094 0.029 0.000 1.055 226 V CA 2.150 64.468 62.300 0.031 0.000 1.049 226 V CB -0.871 30.772 31.823 -0.301 0.000 0.662 226 V HN 0.460 nan 8.190 nan 0.000 0.455 227 R N 0.296 120.781 120.500 -0.024 0.000 2.081 227 R HA -0.175 4.109 4.340 -0.094 0.000 0.235 227 R C 2.264 178.547 176.300 -0.028 0.000 1.131 227 R CA 1.723 57.807 56.100 -0.026 0.000 0.960 227 R CB -0.275 30.007 30.300 -0.030 0.000 0.856 227 R HN 0.515 nan 8.270 nan 0.000 0.436 228 N N 0.257 118.911 118.700 -0.076 0.000 2.069 228 N HA -0.172 4.512 4.740 -0.094 0.000 0.191 228 N C 1.592 177.002 175.510 -0.167 0.000 1.031 228 N CA 1.393 54.340 53.050 -0.171 0.000 0.852 228 N CB -0.504 37.799 38.487 -0.307 0.000 1.018 228 N HN 0.142 nan 8.380 nan 0.000 0.423 229 F N 0.973 120.909 119.950 -0.024 0.000 2.269 229 F HA 0.004 4.530 4.527 -0.002 0.000 0.301 229 F C 1.901 177.681 175.800 -0.033 0.000 1.082 229 F CA 0.416 58.401 58.000 -0.025 0.000 1.360 229 F CB -0.252 38.732 39.000 -0.028 0.000 1.041 229 F HN 0.042 nan 8.300 nan 0.000 0.512 230 L N 0.127 121.424 121.223 0.123 0.000 2.711 230 L HA -0.046 4.238 4.340 -0.094 0.000 0.242 230 L C 2.349 179.232 176.870 0.021 0.000 1.153 230 L CA 0.702 55.572 54.840 0.051 0.000 0.898 230 L CB -1.653 40.416 42.059 0.017 0.000 1.044 230 L HN 0.199 nan 8.230 nan 0.000 0.437 231 R N 0.454 120.963 120.500 0.015 0.000 2.094 231 R HA 0.053 4.336 4.340 -0.094 0.000 0.214 231 R C 1.841 178.144 176.300 0.005 0.000 1.174 231 R CA 1.877 57.976 56.100 -0.003 0.000 0.919 231 R CB -0.908 29.379 30.300 -0.021 0.000 0.795 231 R HN 0.383 nan 8.270 nan 0.000 0.465 232 Q N -0.609 119.197 119.800 0.010 0.000 2.040 232 Q HA 0.263 4.547 4.340 -0.094 0.000 0.212 232 Q C -1.527 174.485 176.000 0.022 0.000 0.766 232 Q CA 0.246 56.055 55.803 0.011 0.000 0.967 232 Q CB 0.349 29.088 28.738 0.002 0.000 1.202 232 Q HN 0.667 nan 8.270 nan 0.000 0.446 233 P HA 0.548 nan 4.420 nan 0.000 0.263 233 P C -0.881 176.468 177.300 0.083 0.000 1.821 233 P CA -0.233 62.900 63.100 0.055 0.000 1.186 233 P CB 0.538 32.274 31.700 0.060 0.000 1.623 234 V N 0.605 120.556 119.914 0.062 0.000 2.752 234 V HA 0.233 4.297 4.120 -0.094 0.000 0.302 234 V C 0.661 176.750 176.094 -0.009 0.000 1.133 234 V CA -0.417 61.909 62.300 0.043 0.000 0.919 234 V CB 2.715 34.595 31.823 0.094 0.000 1.026 234 V HN -0.107 nan 8.190 nan 0.000 0.429 235 K N 2.307 122.681 120.400 -0.043 0.000 2.367 235 K HA 0.682 4.946 4.320 -0.094 0.000 0.195 235 K C 0.278 176.829 176.600 -0.081 0.000 1.060 235 K CA 0.718 56.969 56.287 -0.061 0.000 1.022 235 K CB 1.402 33.858 32.500 -0.074 0.000 0.894 235 K HN 0.786 nan 8.250 nan 0.000 0.540 236 A N 0.866 123.627 122.820 -0.099 0.000 2.604 236 A HA 0.617 4.881 4.320 -0.094 0.000 0.295 236 A C -2.214 175.275 177.584 -0.159 0.000 1.067 236 A CA -0.684 51.284 52.037 -0.114 0.000 0.683 236 A CB 1.377 20.311 19.000 -0.111 0.000 1.281 236 A HN 0.032 nan 8.150 nan 0.000 0.407 237 L N 1.393 122.518 121.223 -0.163 0.000 2.409 237 L HA 0.692 4.975 4.340 -0.094 0.000 0.272 237 L C -1.160 175.620 176.870 -0.151 0.000 0.980 237 L CA -0.196 54.507 54.840 -0.229 0.000 0.826 237 L CB 1.564 43.483 42.059 -0.234 0.000 1.268 237 L HN 0.633 nan 8.230 nan 0.000 0.407 238 I N 5.376 125.861 120.570 -0.143 0.000 2.336 238 I HA 0.369 4.482 4.170 -0.094 0.000 0.292 238 I C -0.681 175.399 176.117 -0.061 0.000 0.991 238 I CA -0.521 60.734 61.300 -0.075 0.000 1.227 238 I CB 1.224 39.202 38.000 -0.037 0.000 1.366 238 I HN 0.358 nan 8.210 nan 0.000 0.466 239 L N 7.033 128.236 121.223 -0.034 0.000 2.287 239 L HA 0.493 4.777 4.340 -0.094 0.000 0.287 239 L C 0.034 176.895 176.870 -0.014 0.000 1.022 239 L CA -0.664 54.170 54.840 -0.009 0.000 0.814 239 L CB 0.957 43.022 42.059 0.009 0.000 1.217 239 L HN 0.517 nan 8.230 nan 0.000 0.420 240 R N 2.373 122.867 120.500 -0.011 0.000 2.391 240 R HA 0.229 4.513 4.340 -0.094 0.000 0.310 240 R C 0.094 176.345 176.300 -0.082 0.000 1.174 240 R CA -0.232 55.855 56.100 -0.021 0.000 1.118 240 R CB 0.796 31.099 30.300 0.006 0.000 1.134 240 R HN 0.718 nan 8.270 nan 0.000 0.524 241 S N 1.643 117.281 115.700 -0.104 0.000 2.730 241 S HA 0.360 4.774 4.470 -0.094 0.000 0.284 241 S C -0.023 174.479 174.600 -0.163 0.000 1.153 241 S CA -0.812 57.249 58.200 -0.232 0.000 0.995 241 S CB 0.588 63.698 63.200 -0.150 0.000 1.058 241 S HN 0.398 nan 8.310 nan 0.000 0.552 242 Y N 0.924 121.226 120.300 0.005 0.000 2.397 242 Y HA 0.454 4.949 4.550 -0.091 0.000 0.335 242 Y C 1.945 177.846 175.900 0.001 0.000 1.213 242 Y CA 0.468 58.569 58.100 0.002 0.000 1.391 242 Y CB -0.247 38.209 38.460 -0.007 0.000 1.293 242 Y HN 1.250 nan 8.280 nan 0.000 0.557 243 G N 0.786 109.697 108.800 0.185 0.000 2.672 243 G HA2 -0.383 3.521 3.960 -0.094 0.000 0.324 243 G HA3 -0.383 3.521 3.960 -0.094 0.000 0.324 243 G C 0.646 175.587 174.900 0.068 0.000 1.286 243 G CA 0.878 46.037 45.100 0.099 0.000 1.004 243 G HN 1.291 nan 8.290 nan 0.000 0.548 244 V N -1.384 118.563 119.914 0.055 0.000 3.490 244 V HA 0.596 4.659 4.120 -0.094 0.000 0.315 244 V C 1.502 177.617 176.094 0.036 0.000 1.284 244 V CA 1.016 63.338 62.300 0.037 0.000 1.233 244 V CB -0.401 31.439 31.823 0.028 0.000 1.101 244 V HN 2.790 nan 8.190 nan 0.000 0.425 245 G N 0.356 109.182 108.800 0.045 0.000 2.189 245 G HA2 -0.170 3.734 3.960 -0.094 0.000 0.113 245 G HA3 -0.170 3.734 3.960 -0.094 0.000 0.113 245 G C -0.410 174.509 174.900 0.031 0.000 1.038 245 G CA -0.264 44.853 45.100 0.027 0.000 0.704 245 G HN 0.537 nan 8.290 nan 0.000 0.490 246 N N 0.572 119.312 118.700 0.067 0.000 2.498 246 N HA 0.752 5.436 4.740 -0.094 0.000 0.287 246 N C 0.172 175.713 175.510 0.052 0.000 1.097 246 N CA 0.578 53.681 53.050 0.088 0.000 0.973 246 N CB 2.021 40.593 38.487 0.141 0.000 1.153 246 N HN 0.787 nan 8.380 nan 0.000 0.472 247 A N 1.653 124.482 122.820 0.014 0.000 2.479 247 A HA 0.707 4.971 4.320 -0.094 0.000 0.296 247 A C -2.555 175.010 177.584 -0.032 0.000 1.121 247 A CA -1.325 50.657 52.037 -0.092 0.000 0.743 247 A CB 0.860 19.771 19.000 -0.148 0.000 1.323 247 A HN 0.444 nan 8.150 nan 0.000 0.415 248 P HA 0.113 nan 4.420 nan 0.000 0.268 248 P C -0.438 176.817 177.300 -0.074 0.000 1.208 248 P CA 0.269 63.321 63.100 -0.081 0.000 0.777 248 P CB 0.636 32.240 31.700 -0.160 0.000 0.875 249 Q N 0.764 120.550 119.800 -0.023 0.000 2.280 249 Q HA 0.041 4.324 4.340 -0.094 0.000 0.202 249 Q C 0.422 176.437 176.000 0.026 0.000 0.903 249 Q CA -0.121 55.688 55.803 0.011 0.000 0.948 249 Q CB -0.945 27.802 28.738 0.015 0.000 1.058 249 Q HN 0.382 nan 8.270 nan 0.000 0.493 250 N N 1.210 119.915 118.700 0.009 0.000 2.034 250 N HA -0.175 4.509 4.740 -0.094 0.000 0.293 250 N C 0.452 176.019 175.510 0.096 0.000 1.336 250 N CA 0.725 53.800 53.050 0.042 0.000 0.819 250 N CB 0.588 39.087 38.487 0.020 0.000 1.071 250 N HN 0.235 nan 8.380 nan 0.000 0.495 251 K N 3.346 123.785 120.400 0.066 0.000 2.097 251 K HA -0.121 4.143 4.320 -0.094 0.000 0.206 251 K C 1.734 178.375 176.600 0.068 0.000 1.049 251 K CA 1.528 57.852 56.287 0.060 0.000 0.933 251 K CB -0.095 32.427 32.500 0.036 0.000 0.717 251 K HN 0.685 nan 8.250 nan 0.000 0.442 252 A N 0.902 123.767 122.820 0.075 0.000 1.902 252 A HA -0.176 4.087 4.320 -0.094 0.000 0.217 252 A C 1.968 179.604 177.584 0.085 0.000 1.181 252 A CA 1.127 53.204 52.037 0.066 0.000 0.623 252 A CB -0.642 18.396 19.000 0.063 0.000 0.818 252 A HN 0.320 nan 8.150 nan 0.000 0.443 253 F N 0.455 120.398 119.950 -0.011 0.000 2.075 253 F HA -0.138 4.335 4.527 -0.090 0.000 0.297 253 F C 2.026 177.820 175.800 -0.010 0.000 1.113 253 F CA 1.825 59.817 58.000 -0.013 0.000 1.218 253 F CB -0.251 38.734 39.000 -0.026 0.000 0.984 253 F HN 0.133 nan 8.300 nan 0.000 0.472 254 L N -0.149 121.193 121.223 0.199 0.000 2.042 254 L HA -0.297 3.987 4.340 -0.094 0.000 0.210 254 L C 2.490 179.356 176.870 -0.007 0.000 1.076 254 L CA 1.675 56.569 54.840 0.091 0.000 0.749 254 L CB -0.810 41.309 42.059 0.100 0.000 0.893 254 L HN 0.282 nan 8.230 nan 0.000 0.432 255 Q N -0.703 119.094 119.800 -0.005 0.000 2.079 255 Q HA -0.191 4.093 4.340 -0.094 0.000 0.200 255 Q C 2.214 178.177 176.000 -0.060 0.000 0.974 255 Q CA 1.086 56.874 55.803 -0.024 0.000 0.840 255 Q CB 0.016 28.750 28.738 -0.008 0.000 0.898 255 Q HN 0.372 nan 8.270 nan 0.000 0.430 256 E N 0.742 120.882 120.200 -0.099 0.000 2.085 256 E HA -0.180 4.113 4.350 -0.094 0.000 0.194 256 E C 2.060 178.562 176.600 -0.164 0.000 0.994 256 E CA 0.976 57.292 56.400 -0.139 0.000 0.801 256 E CB -0.208 29.373 29.700 -0.198 0.000 0.743 256 E HN 0.390 nan 8.360 nan 0.000 0.453 257 L N 0.479 121.571 121.223 -0.218 0.000 2.046 257 L HA -0.224 4.060 4.340 -0.094 0.000 0.208 257 L C 2.711 179.524 176.870 -0.094 0.000 1.077 257 L CA 1.169 55.903 54.840 -0.176 0.000 0.747 257 L CB -0.384 41.572 42.059 -0.171 0.000 0.896 257 L HN 0.127 nan 8.230 nan 0.000 0.432 258 Q N 0.622 120.381 119.800 -0.068 0.000 2.084 258 Q HA -0.264 4.019 4.340 -0.094 0.000 0.202 258 Q C 2.026 178.001 176.000 -0.043 0.000 0.978 258 Q CA 1.837 57.614 55.803 -0.043 0.000 0.844 258 Q CB -0.131 28.590 28.738 -0.028 0.000 0.898 258 Q HN 0.434 nan 8.270 nan 0.000 0.426 259 E N -1.048 119.123 120.200 -0.048 0.000 2.153 259 E HA -0.192 4.101 4.350 -0.094 0.000 0.194 259 E C 1.642 178.217 176.600 -0.041 0.000 0.988 259 E CA 0.865 57.241 56.400 -0.040 0.000 0.811 259 E CB -0.172 29.504 29.700 -0.040 0.000 0.746 259 E HN 0.471 nan 8.360 nan 0.000 0.466 260 A N 0.494 123.281 122.820 -0.054 0.000 1.845 260 A HA -0.161 4.102 4.320 -0.094 0.000 0.215 260 A C 2.368 179.926 177.584 -0.045 0.000 1.195 260 A CA 1.852 53.858 52.037 -0.050 0.000 0.616 260 A CB -0.653 18.305 19.000 -0.069 0.000 0.832 260 A HN 0.279 nan 8.150 nan 0.000 0.443 261 S N 0.234 115.906 115.700 -0.047 0.000 2.399 261 S HA -0.132 4.282 4.470 -0.094 0.000 0.231 261 S C 1.508 176.089 174.600 -0.033 0.000 1.022 261 S CA 1.251 59.427 58.200 -0.040 0.000 0.983 261 S CB -0.435 62.743 63.200 -0.038 0.000 0.803 261 S HN 0.561 nan 8.310 nan 0.000 0.480 262 D N 1.455 121.837 120.400 -0.030 0.000 2.182 262 D HA -0.059 4.525 4.640 -0.094 0.000 0.201 262 D C 1.639 177.925 176.300 -0.024 0.000 0.986 262 D CA 0.942 54.928 54.000 -0.025 0.000 0.847 262 D CB -0.139 40.647 40.800 -0.023 0.000 0.942 262 D HN 0.349 nan 8.370 nan 0.000 0.467 263 R N -0.649 119.836 120.500 -0.025 0.000 2.335 263 R HA 0.264 4.547 4.340 -0.094 0.000 0.223 263 R C 1.105 177.389 176.300 -0.026 0.000 0.940 263 R CA 0.460 56.546 56.100 -0.023 0.000 1.086 263 R CB 0.429 30.716 30.300 -0.020 0.000 1.073 263 R HN 0.110 nan 8.270 nan 0.000 0.504 264 G N 1.296 110.078 108.800 -0.030 0.000 2.132 264 G HA2 -0.264 3.639 3.960 -0.094 0.000 0.234 264 G HA3 -0.264 3.639 3.960 -0.094 0.000 0.234 264 G C 0.147 175.022 174.900 -0.041 0.000 0.989 264 G CA -0.395 44.685 45.100 -0.034 0.000 0.676 264 G HN 0.256 nan 8.290 nan 0.000 0.522 265 I N 1.108 121.652 120.570 -0.042 0.000 2.441 265 I HA 0.259 4.373 4.170 -0.094 0.000 0.287 265 I C 0.906 176.988 176.117 -0.058 0.000 1.049 265 I CA -0.688 60.581 61.300 -0.052 0.000 1.381 265 I CB 1.473 39.444 38.000 -0.050 0.000 1.409 265 I HN -0.119 nan 8.210 nan 0.000 0.523 266 V N 7.958 127.832 119.914 -0.067 0.000 2.387 266 V HA 0.090 4.154 4.120 -0.094 0.000 0.260 266 V C 0.225 176.275 176.094 -0.073 0.000 1.054 266 V CA -0.356 61.904 62.300 -0.067 0.000 0.967 266 V CB 0.758 32.538 31.823 -0.072 0.000 1.036 266 V HN 0.378 nan 8.190 nan 0.000 0.481 267 V N 6.417 126.292 119.914 -0.065 0.000 2.350 267 V HA 0.435 4.498 4.120 -0.094 0.000 0.276 267 V C -0.007 176.056 176.094 -0.051 0.000 1.028 267 V CA -0.455 61.805 62.300 -0.067 0.000 0.860 267 V CB 1.588 33.372 31.823 -0.065 0.000 0.990 267 V HN 0.572 nan 8.190 nan 0.000 0.453 268 V N 4.080 123.964 119.914 -0.051 0.000 2.540 268 V HA 0.450 4.513 4.120 -0.094 0.000 0.302 268 V C -0.184 175.894 176.094 -0.027 0.000 1.035 268 V CA -0.764 61.514 62.300 -0.036 0.000 0.873 268 V CB 2.033 33.833 31.823 -0.039 0.000 0.992 268 V HN 0.857 nan 8.190 nan 0.000 0.428 269 N N 4.554 123.244 118.700 -0.016 0.000 2.422 269 N HA 0.600 5.284 4.740 -0.094 0.000 0.266 269 N C -1.002 174.503 175.510 -0.009 0.000 1.007 269 N CA -0.132 52.912 53.050 -0.010 0.000 0.941 269 N CB 0.730 39.216 38.487 -0.002 0.000 1.115 269 N HN 0.638 nan 8.380 nan 0.000 0.492 270 L N 0.519 121.735 121.223 -0.011 0.000 2.286 270 L HA 0.535 4.819 4.340 -0.094 0.000 0.265 270 L C 0.616 177.482 176.870 -0.007 0.000 1.012 270 L CA -1.075 53.760 54.840 -0.007 0.000 0.818 270 L CB 1.825 43.879 42.059 -0.008 0.000 1.337 270 L HN 0.352 nan 8.230 nan 0.000 0.438 271 T N -0.586 113.968 114.554 -0.000 0.000 2.845 271 T HA 0.127 4.420 4.350 -0.094 0.000 0.288 271 T C 0.785 175.489 174.700 0.006 0.000 0.980 271 T CA -0.460 61.645 62.100 0.008 0.000 1.071 271 T CB 1.122 70.001 68.868 0.018 0.000 0.941 271 T HN 0.735 nan 8.240 nan 0.000 0.487 272 Q N 2.505 122.313 119.800 0.014 0.000 2.364 272 Q HA 0.017 4.300 4.340 -0.094 0.000 0.207 272 Q C 0.598 176.612 176.000 0.023 0.000 0.970 272 Q CA 0.455 56.270 55.803 0.021 0.000 0.888 272 Q CB -0.469 28.291 28.738 0.037 0.000 0.951 272 Q HN 0.576 nan 8.270 nan 0.000 0.469 273 C N 1.465 120.782 119.300 0.028 0.000 2.676 273 C HA 0.055 4.458 4.460 -0.094 0.000 0.416 273 C C 1.817 176.804 174.990 -0.005 0.000 1.299 273 C CA -0.592 58.437 59.018 0.019 0.000 2.048 273 C CB 0.216 27.972 27.740 0.026 0.000 2.713 273 C HN 0.641 nan 8.230 nan 0.000 0.624 274 M N 3.134 122.724 119.600 -0.016 0.000 2.080 274 M HA -0.095 4.329 4.480 -0.094 0.000 0.260 274 M C 1.118 177.398 176.300 -0.034 0.000 1.068 274 M CA 1.903 57.180 55.300 -0.038 0.000 1.109 274 M CB -0.273 32.297 32.600 -0.049 0.000 1.342 274 M HN 0.902 nan 8.290 nan 0.000 0.405 275 S N -1.318 114.372 115.700 -0.018 0.000 2.634 275 S HA 0.875 5.289 4.470 -0.094 0.000 0.296 275 S C -0.080 174.519 174.600 -0.002 0.000 1.104 275 S CA -0.305 57.888 58.200 -0.013 0.000 0.920 275 S CB 1.635 64.830 63.200 -0.008 0.000 1.111 275 S HN 1.020 nan 8.310 nan 0.000 0.493 276 G N 0.313 109.113 108.800 -0.000 0.000 2.357 276 G HA2 0.262 4.166 3.960 -0.094 0.000 0.643 276 G HA3 0.262 4.166 3.960 -0.094 0.000 0.643 276 G C -1.766 173.137 174.900 0.006 0.000 1.358 276 G CA -0.890 44.213 45.100 0.006 0.000 0.986 276 G HN 0.821 nan 8.290 nan 0.000 0.620 277 K N 0.186 120.592 120.400 0.010 0.000 2.426 277 K HA 0.634 4.897 4.320 -0.094 0.000 0.254 277 K C 0.090 176.698 176.600 0.013 0.000 0.936 277 K CA -0.772 55.521 56.287 0.010 0.000 0.801 277 K CB 1.993 34.499 32.500 0.010 0.000 1.139 277 K HN 0.528 nan 8.250 nan 0.000 0.424 278 V N 4.335 124.256 119.914 0.011 0.000 2.599 278 V HA 0.005 4.068 4.120 -0.094 0.000 0.300 278 V C 0.218 176.320 176.094 0.013 0.000 1.034 278 V CA 0.366 62.673 62.300 0.013 0.000 1.115 278 V CB 0.578 32.406 31.823 0.009 0.000 0.934 278 V HN 0.876 nan 8.190 nan 0.000 0.485 279 N N 5.371 124.080 118.700 0.015 0.000 2.685 279 N HA 0.356 5.040 4.740 -0.094 0.000 0.252 279 N C -0.484 175.036 175.510 0.015 0.000 1.261 279 N CA -0.596 52.462 53.050 0.014 0.000 0.768 279 N CB 0.670 39.165 38.487 0.013 0.000 1.304 279 N HN 0.565 nan 8.380 nan 0.000 0.536 289 L N 0.216 121.459 121.223 0.034 0.000 2.046 289 L HA -0.115 4.168 4.340 -0.094 0.000 0.208 289 L C 2.962 179.843 176.870 0.017 0.000 1.077 289 L CA 1.997 56.858 54.840 0.034 0.000 0.747 289 L CB -0.570 41.512 42.059 0.039 0.000 0.896 289 L HN 0.936 nan 8.230 nan 0.000 0.432 290 A N -0.596 122.232 122.820 0.013 0.000 1.940 290 A HA -0.295 3.969 4.320 -0.094 0.000 0.219 290 A C 2.392 179.978 177.584 0.004 0.000 1.176 290 A CA 2.180 54.221 52.037 0.006 0.000 0.631 290 A CB -1.401 17.603 19.000 0.007 0.000 0.814 290 A HN 0.608 nan 8.150 nan 0.000 0.446 291 H N -1.844 117.230 119.070 0.007 0.000 2.421 291 H HA 0.283 4.783 4.556 -0.094 0.000 0.298 291 H C 2.167 177.496 175.328 0.001 0.000 1.087 291 H CA 1.837 57.888 56.048 0.004 0.000 1.330 291 H CB -0.574 29.192 29.762 0.008 0.000 1.388 291 H HN 0.770 nan 8.280 nan 0.000 0.526 292 A N -0.383 122.438 122.820 0.003 0.000 2.259 292 A HA 0.450 4.714 4.320 -0.094 0.000 0.208 292 A C 2.528 180.103 177.584 -0.015 0.000 1.201 292 A CA 0.974 53.008 52.037 -0.005 0.000 0.824 292 A CB -0.832 18.168 19.000 -0.000 0.000 0.838 292 A HN 1.827 nan 8.150 nan 0.000 0.485 293 G N -1.779 107.013 108.800 -0.013 0.000 2.194 293 G HA2 -0.213 3.690 3.960 -0.094 0.000 0.236 293 G HA3 -0.213 3.690 3.960 -0.094 0.000 0.236 293 G C 0.235 175.123 174.900 -0.020 0.000 0.987 293 G CA 0.013 45.102 45.100 -0.018 0.000 0.635 293 G HN 0.770 nan 8.290 nan 0.000 0.520 294 V N 2.831 122.735 119.914 -0.015 0.000 2.655 294 V HA 0.355 4.419 4.120 -0.094 0.000 0.300 294 V C 0.916 177.003 176.094 -0.013 0.000 1.044 294 V CA -0.212 62.079 62.300 -0.015 0.000 1.095 294 V CB 1.202 33.022 31.823 -0.004 0.000 0.952 294 V HN 0.258 nan 8.190 nan 0.000 0.485 295 I N 3.873 124.432 120.570 -0.018 0.000 2.359 295 I HA 0.388 4.502 4.170 -0.094 0.000 0.294 295 I C 0.920 177.030 176.117 -0.012 0.000 0.987 295 I CA -0.064 61.226 61.300 -0.016 0.000 1.225 295 I CB 1.097 39.083 38.000 -0.023 0.000 1.366 295 I HN 0.706 nan 8.210 nan 0.000 0.466 296 G N 3.714 112.510 108.800 -0.006 0.000 2.361 296 G HA2 0.361 4.264 3.960 -0.094 0.000 0.260 296 G HA3 0.361 4.264 3.960 -0.094 0.000 0.260 296 G C 0.747 175.645 174.900 -0.003 0.000 1.261 296 G CA -0.392 44.706 45.100 -0.002 0.000 0.897 296 G HN 0.891 nan 8.290 nan 0.000 0.499 297 G N 1.081 109.879 108.800 -0.003 0.000 3.383 297 G HA2 0.518 4.421 3.960 -0.094 0.000 0.251 297 G HA3 0.518 4.421 3.960 -0.094 0.000 0.251 297 G C 1.199 176.102 174.900 0.005 0.000 1.203 297 G CA 0.975 46.074 45.100 -0.002 0.000 0.852 297 G HN 1.648 nan 8.290 nan 0.000 0.531 298 A N 1.621 124.445 122.820 0.007 0.000 5.395 298 A HA -0.303 3.961 4.320 -0.094 0.000 0.324 298 A C 1.486 179.075 177.584 0.008 0.000 1.813 298 A CA 1.838 53.880 52.037 0.009 0.000 0.714 298 A CB -1.255 17.753 19.000 0.013 0.000 1.374 298 A HN 0.793 nan 8.150 nan 0.000 0.390 299 D N -0.299 120.107 120.400 0.009 0.000 2.491 299 D HA 0.397 4.980 4.640 -0.094 0.000 0.228 299 D C 0.456 176.756 176.300 0.000 0.000 1.183 299 D CA 0.006 54.009 54.000 0.004 0.000 0.827 299 D CB -0.555 40.248 40.800 0.004 0.000 0.989 299 D HN 0.574 nan 8.370 nan 0.000 0.494 300 M N 1.247 120.850 119.600 0.005 0.000 2.238 300 M HA 0.119 4.542 4.480 -0.094 0.000 0.347 300 M C 0.791 177.084 176.300 -0.012 0.000 1.173 300 M CA 0.019 55.323 55.300 0.007 0.000 1.147 300 M CB 1.042 33.655 32.600 0.021 0.000 1.547 300 M HN 0.026 nan 8.290 nan 0.000 0.455 301 T N -0.579 113.958 114.554 -0.029 0.000 2.813 301 T HA 0.184 4.478 4.350 -0.094 0.000 0.297 301 T C 1.181 175.851 174.700 -0.050 0.000 1.036 301 T CA -1.059 61.006 62.100 -0.058 0.000 1.044 301 T CB 0.843 69.649 68.868 -0.102 0.000 0.993 301 T HN 0.444 nan 8.240 nan 0.000 0.535 302 V N 1.569 121.447 119.914 -0.060 0.000 2.407 302 V HA -0.133 3.930 4.120 -0.094 0.000 0.248 302 V C 2.721 178.786 176.094 -0.048 0.000 1.055 302 V CA 2.088 64.374 62.300 -0.024 0.000 1.049 302 V CB -1.111 30.719 31.823 0.011 0.000 0.662 302 V HN 0.889 nan 8.190 nan 0.000 0.455 303 E N 0.681 120.753 120.200 -0.214 0.000 2.038 303 E HA -0.184 4.109 4.350 -0.094 0.000 0.195 303 E C 2.302 178.831 176.600 -0.119 0.000 1.000 303 E CA 1.631 57.811 56.400 -0.367 0.000 0.803 303 E CB -0.634 28.676 29.700 -0.650 0.000 0.750 303 E HN 0.577 nan 8.360 nan 0.000 0.448 304 A N 0.384 123.172 122.820 -0.052 0.000 1.877 304 A HA -0.214 4.049 4.320 -0.094 0.000 0.216 304 A C 2.395 180.042 177.584 0.105 0.000 1.186 304 A CA 2.152 54.260 52.037 0.119 0.000 0.620 304 A CB -1.111 17.959 19.000 0.117 0.000 0.822 304 A HN 0.273 nan 8.150 nan 0.000 0.443 305 T N 0.316 114.889 114.554 0.032 0.000 2.674 305 T HA -0.121 4.173 4.350 -0.094 0.000 0.265 305 T C 1.862 176.569 174.700 0.013 0.000 1.039 305 T CA 1.288 63.387 62.100 -0.001 0.000 1.150 305 T CB -0.399 68.469 68.868 0.001 0.000 0.864 305 T HN 0.325 nan 8.240 nan 0.000 0.427 306 L N 1.285 122.560 121.223 0.086 0.000 2.012 306 L HA -0.172 4.111 4.340 -0.094 0.000 0.210 306 L C 2.862 179.900 176.870 0.279 0.000 1.073 306 L CA 2.305 57.267 54.840 0.203 0.000 0.748 306 L CB -0.985 41.262 42.059 0.314 0.000 0.891 306 L HN 0.520 nan 8.230 nan 0.000 0.431 307 T N -3.383 111.255 114.554 0.141 0.000 2.857 307 T HA -0.234 4.060 4.350 -0.094 0.000 0.266 307 T C 1.867 176.560 174.700 -0.011 0.000 1.048 307 T CA 1.151 63.289 62.100 0.064 0.000 1.139 307 T CB -0.222 68.558 68.868 -0.148 0.000 0.874 307 T HN 0.229 nan 8.240 nan 0.000 0.455 308 K N 0.815 121.002 120.400 -0.355 0.000 2.097 308 K HA 0.046 4.310 4.320 -0.094 0.000 0.206 308 K C 2.291 178.730 176.600 -0.268 0.000 1.049 308 K CA 0.975 56.760 56.287 -0.837 0.000 0.933 308 K CB -0.383 31.565 32.500 -0.919 0.000 0.717 308 K HN 0.366 nan 8.250 nan 0.000 0.442 309 L N -0.233 120.923 121.223 -0.112 0.000 2.027 309 L HA -0.187 4.097 4.340 -0.094 0.000 0.206 309 L C 2.275 179.126 176.870 -0.032 0.000 1.074 309 L CA 1.481 56.278 54.840 -0.072 0.000 0.745 309 L CB -0.474 41.548 42.059 -0.062 0.000 0.898 309 L HN 0.310 nan 8.230 nan 0.000 0.433 310 H N -1.779 117.338 119.070 0.078 0.000 2.319 310 H HA -0.268 4.231 4.556 -0.094 0.000 0.299 310 H C 1.956 177.369 175.328 0.141 0.000 1.092 310 H CA 2.486 58.630 56.048 0.159 0.000 1.302 310 H CB -0.270 29.712 29.762 0.368 0.000 1.373 310 H HN 0.316 nan 8.280 nan 0.000 0.497 311 Y N 0.693 121.061 120.300 0.113 0.000 2.070 311 Y HA -0.276 4.218 4.550 -0.094 0.000 0.280 311 Y C 2.085 177.957 175.900 -0.047 0.000 1.148 311 Y CA 1.662 59.778 58.100 0.026 0.000 1.125 311 Y CB -0.318 38.107 38.460 -0.059 0.000 0.975 311 Y HN 0.078 nan 8.280 nan 0.000 0.492 312 L N -0.251 120.781 121.223 -0.318 0.000 2.072 312 L HA -0.192 4.092 4.340 -0.094 0.000 0.205 312 L C 2.418 179.133 176.870 -0.258 0.000 1.079 312 L CA 0.858 55.450 54.840 -0.415 0.000 0.752 312 L CB -0.495 41.412 42.059 -0.253 0.000 0.906 312 L HN 0.328 nan 8.230 nan 0.000 0.436 313 L N -0.939 120.185 121.223 -0.165 0.000 2.191 313 L HA -0.165 4.118 4.340 -0.094 0.000 0.212 313 L C 2.440 179.250 176.870 -0.101 0.000 1.103 313 L CA 0.799 55.564 54.840 -0.126 0.000 0.769 313 L CB -0.349 41.634 42.059 -0.126 0.000 0.908 313 L HN 0.176 nan 8.230 nan 0.000 0.438 314 S N -1.358 114.289 115.700 -0.088 0.000 2.522 314 S HA -0.038 4.375 4.470 -0.094 0.000 0.227 314 S C 0.885 175.445 174.600 -0.066 0.000 0.986 314 S CA 0.453 58.629 58.200 -0.040 0.000 0.929 314 S CB -0.028 63.193 63.200 0.035 0.000 0.769 314 S HN 0.388 nan 8.310 nan 0.000 0.529 315 Q N 0.690 120.407 119.800 -0.139 0.000 2.171 315 Q HA 0.239 4.523 4.340 -0.094 0.000 0.217 315 Q C -0.370 175.575 176.000 -0.091 0.000 0.995 315 Q CA -0.333 55.392 55.803 -0.131 0.000 0.979 315 Q CB 0.626 29.221 28.738 -0.239 0.000 1.152 315 Q HN 0.244 nan 8.270 nan 0.000 0.525 316 E N 0.988 121.146 120.200 -0.069 0.000 2.452 316 E HA 0.136 4.430 4.350 -0.094 0.000 0.293 316 E C -0.913 175.651 176.600 -0.058 0.000 1.535 316 E CA 0.007 56.377 56.400 -0.050 0.000 1.816 316 E CB -0.165 29.517 29.700 -0.029 0.000 1.494 316 E HN 0.204 nan 8.360 nan 0.000 0.464 317 L N 1.823 123.000 121.223 -0.077 0.000 2.329 317 L HA 0.285 4.568 4.340 -0.094 0.000 0.279 317 L C 0.234 177.066 176.870 -0.064 0.000 1.014 317 L CA -1.349 53.445 54.840 -0.076 0.000 0.814 317 L CB 1.251 43.246 42.059 -0.106 0.000 1.257 317 L HN 0.186 nan 8.230 nan 0.000 0.424 318 D N 0.239 120.608 120.400 -0.051 0.000 2.360 318 D HA 0.034 4.618 4.640 -0.094 0.000 0.242 318 D C 0.856 177.127 176.300 -0.049 0.000 1.184 318 D CA -0.453 53.521 54.000 -0.044 0.000 0.930 318 D CB 0.758 41.537 40.800 -0.034 0.000 1.161 318 D HN 0.462 nan 8.370 nan 0.000 0.447 319 T N 0.212 114.740 114.554 -0.045 0.000 2.759 319 T HA -0.148 4.146 4.350 -0.094 0.000 0.269 319 T C 1.374 176.048 174.700 -0.044 0.000 1.042 319 T CA 1.217 63.289 62.100 -0.047 0.000 1.140 319 T CB -0.059 68.783 68.868 -0.042 0.000 0.864 319 T HN 0.464 nan 8.240 nan 0.000 0.455 320 E N 0.738 120.916 120.200 -0.037 0.000 2.152 320 E HA -0.048 4.245 4.350 -0.094 0.000 0.192 320 E C 2.403 178.983 176.600 -0.034 0.000 0.983 320 E CA 0.991 57.372 56.400 -0.032 0.000 0.818 320 E CB -0.396 29.288 29.700 -0.025 0.000 0.758 320 E HN 0.439 nan 8.360 nan 0.000 0.467 321 T N 1.641 116.172 114.554 -0.039 0.000 2.857 321 T HA -0.017 4.276 4.350 -0.094 0.000 0.266 321 T C 2.119 176.788 174.700 -0.051 0.000 1.048 321 T CA 0.543 62.618 62.100 -0.041 0.000 1.139 321 T CB -0.098 68.744 68.868 -0.044 0.000 0.874 321 T HN 0.086 nan 8.240 nan 0.000 0.455 322 I N 0.898 121.430 120.570 -0.064 0.000 2.163 322 I HA -0.208 3.906 4.170 -0.094 0.000 0.243 322 I C 2.778 178.858 176.117 -0.062 0.000 1.085 322 I CA 1.403 62.656 61.300 -0.077 0.000 1.347 322 I CB -0.375 37.572 38.000 -0.088 0.000 1.044 322 I HN 0.125 nan 8.210 nan 0.000 0.408 323 R N 0.661 121.130 120.500 -0.051 0.000 2.103 323 R HA -0.242 4.041 4.340 -0.094 0.000 0.242 323 R C 2.315 178.595 176.300 -0.032 0.000 1.142 323 R CA 1.601 57.676 56.100 -0.042 0.000 0.960 323 R CB -0.359 29.919 30.300 -0.036 0.000 0.858 323 R HN 0.193 nan 8.270 nan 0.000 0.439 324 K N 0.840 121.223 120.400 -0.029 0.000 2.025 324 K HA -0.053 4.211 4.320 -0.094 0.000 0.207 324 K C 1.916 178.506 176.600 -0.016 0.000 1.049 324 K CA 1.607 57.883 56.287 -0.019 0.000 0.933 324 K CB -0.308 32.182 32.500 -0.016 0.000 0.714 324 K HN 0.137 nan 8.250 nan 0.000 0.438 325 A N 0.406 123.213 122.820 -0.023 0.000 2.019 325 A HA -0.123 4.141 4.320 -0.094 0.000 0.219 325 A C 2.013 179.589 177.584 -0.015 0.000 1.164 325 A CA 1.531 53.559 52.037 -0.014 0.000 0.644 325 A CB -0.503 18.482 19.000 -0.026 0.000 0.805 325 A HN 0.307 nan 8.150 nan 0.000 0.449 326 M N 0.554 120.134 119.600 -0.033 0.000 2.213 326 M HA -0.107 4.316 4.480 -0.094 0.000 0.263 326 M C 2.195 178.487 176.300 -0.013 0.000 1.062 326 M CA 1.949 57.226 55.300 -0.038 0.000 1.105 326 M CB -1.284 31.286 32.600 -0.049 0.000 1.385 326 M HN 0.641 nan 8.290 nan 0.000 0.417 327 S N -1.264 114.432 115.700 -0.006 0.000 2.575 327 S HA 0.119 4.533 4.470 -0.094 0.000 0.215 327 S C 0.622 175.231 174.600 0.016 0.000 0.966 327 S CA -0.390 57.813 58.200 0.005 0.000 0.911 327 S CB 0.023 63.223 63.200 0.000 0.000 0.780 327 S HN 0.493 nan 8.310 nan 0.000 0.514 328 Q N 1.692 121.505 119.800 0.022 0.000 2.214 328 Q HA 0.382 4.666 4.340 -0.094 0.000 0.251 328 Q C -0.834 175.200 176.000 0.056 0.000 0.936 328 Q CA -0.722 55.102 55.803 0.034 0.000 0.894 328 Q CB 0.619 29.376 28.738 0.033 0.000 1.252 328 Q HN 0.238 nan 8.270 nan 0.000 0.448 329 N N 2.021 120.755 118.700 0.057 0.000 2.448 329 N HA 0.080 4.763 4.740 -0.094 0.000 0.250 329 N C -0.061 175.501 175.510 0.087 0.000 1.136 329 N CA 0.189 53.281 53.050 0.070 0.000 0.953 329 N CB 0.270 38.787 38.487 0.049 0.000 1.251 329 N HN 0.618 nan 8.380 nan 0.000 0.502 330 L N 1.962 123.268 121.223 0.138 0.000 2.202 330 L HA 0.179 4.463 4.340 -0.094 0.000 0.205 330 L C 1.162 178.091 176.870 0.099 0.000 1.083 330 L CA 0.531 55.464 54.840 0.155 0.000 0.790 330 L CB 0.040 42.259 42.059 0.268 0.000 0.942 330 L HN 0.400 nan 8.230 nan 0.000 0.452 331 R N -0.593 119.939 120.500 0.052 0.000 2.563 331 R HA 0.260 4.544 4.340 -0.094 0.000 0.443 331 R C 0.597 176.848 176.300 -0.082 0.000 0.956 331 R CA 0.650 56.705 56.100 -0.075 0.000 1.141 331 R CB 0.959 31.073 30.300 -0.310 0.000 1.553 331 R HN 0.277 nan 8.270 nan 0.000 0.577 332 G N 2.193 110.981 108.800 -0.019 0.000 2.141 332 G HA2 -0.296 3.607 3.960 -0.094 0.000 0.242 332 G HA3 -0.296 3.607 3.960 -0.094 0.000 0.242 332 G C 0.792 175.678 174.900 -0.023 0.000 0.982 332 G CA 0.530 45.619 45.100 -0.018 0.000 0.662 332 G HN 0.419 nan 8.290 nan 0.000 0.527 333 E N 0.075 120.269 120.200 -0.009 0.000 2.427 333 E HA 0.169 4.462 4.350 -0.094 0.000 0.196 333 E C 1.050 177.671 176.600 0.035 0.000 1.028 333 E CA 1.204 57.612 56.400 0.013 0.000 0.864 333 E CB -0.210 29.555 29.700 0.108 0.000 0.813 333 E HN 1.272 nan 8.360 nan 0.000 0.514 334 L N -2.769 118.477 121.223 0.038 0.000 2.479 334 L HA 0.629 4.913 4.340 -0.094 0.000 0.255 334 L C -0.809 176.076 176.870 0.025 0.000 1.026 334 L CA -0.983 53.875 54.840 0.031 0.000 0.842 334 L CB 1.970 44.052 42.059 0.039 0.000 1.444 334 L HN -0.301 nan 8.230 nan 0.000 0.409 335 T N 1.876 116.442 114.554 0.019 0.000 2.743 335 T HA 0.590 4.883 4.350 -0.094 0.000 0.292 335 T C -2.343 172.368 174.700 0.018 0.000 0.972 335 T CA -0.813 61.298 62.100 0.017 0.000 0.967 335 T CB 0.854 69.730 68.868 0.014 0.000 0.926 335 T HN 0.621 nan 8.240 nan 0.000 0.459 336 P HA 0.000 nan 4.420 nan 0.000 0.216 336 P CA 0.000 63.111 63.100 0.018 0.000 0.800 336 P CB 0.000 31.712 31.700 0.020 0.000 0.726