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 1iyk_1_B DATA FIRST_RESID 60 DATA SEQUENCE EGPIDKLKTP EDVPNDPLPL ISDFEWSTLD IDDNLQLDEL YKLLYDNYVE DATA SEQUENCE DIDATFRFKY SHEFFQWALK PPGWRKDWHV GVRVKSTGKL VAFIAATPVT DATA SEQUENCE FKLNKSNKVI DSVEINFLCI HKKLRNKRLA PVLIKEITRR VNKQNIWQAL DATA SEQUENCE YTGGSILPTP LTTCRYQHRP INWSKLHDVG FSHLPPNQTK SSMVASYTLP DATA SEQUENCE NNPKLKGLRP MTGKDVSTVL SLLYKYQERF DIVQLFTEEE FKHWMLGHDE DATA SEQUENCE NSDSNVVKSY VVEDENGIIT DYFSYYLLPF TVLDNAQHDE LGIAYLFYYA DATA SEQUENCE SDSFEKPNYK KRLNELITDA LITSKKFGVD VFNCLTCQDN TYFLKDCKFG DATA SEQUENCE SGDGFLNYYL FNYRTFPMDG GIDKKTKEVV EDQTSGIGVV LL 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 60 E HA 0.000 nan 4.350 nan 0.000 0.291 60 E C 0.000 176.601 176.600 0.001 0.000 1.382 60 E CA 0.000 56.401 56.400 0.001 0.000 0.976 60 E CB 0.000 29.701 29.700 0.001 0.000 0.812 61 G N 2.565 111.366 108.800 0.001 0.000 2.343 61 G HA2 0.053 4.013 3.960 0.000 0.000 0.465 61 G HA3 0.053 4.013 3.960 0.000 0.000 0.465 61 G C -2.657 172.244 174.900 0.002 0.000 1.282 61 G CA -0.649 44.452 45.100 0.001 0.000 0.996 61 G HN 0.495 nan 8.290 nan 0.000 0.521 62 P HA 0.446 nan 4.420 nan 0.000 0.269 62 P C 0.868 178.170 177.300 0.002 0.000 1.209 62 P CA -0.111 62.990 63.100 0.002 0.000 0.776 62 P CB 0.392 32.093 31.700 0.002 0.000 0.876 63 I N -2.269 118.302 120.570 0.002 0.000 3.790 63 I HA 0.242 4.412 4.170 0.000 0.000 0.305 63 I C 0.317 176.436 176.117 0.002 0.000 1.253 63 I CA 0.278 61.579 61.300 0.002 0.000 1.355 63 I CB -0.640 37.361 38.000 0.002 0.000 1.137 63 I HN 0.013 nan 8.210 nan 0.000 0.435 64 D N 2.913 123.315 120.400 0.003 0.000 2.377 64 D HA 0.087 4.727 4.640 0.000 0.000 0.245 64 D C 0.195 176.497 176.300 0.003 0.000 1.196 64 D CA -0.270 53.732 54.000 0.003 0.000 0.962 64 D CB 0.732 41.534 40.800 0.004 0.000 1.127 64 D HN 0.107 nan 8.370 nan 0.000 0.471 65 K N 1.070 121.472 120.400 0.003 0.000 2.448 65 K HA 0.006 4.326 4.320 0.000 0.000 0.278 65 K C -0.433 176.169 176.600 0.003 0.000 1.009 65 K CA -0.511 55.778 56.287 0.003 0.000 0.995 65 K CB 0.397 32.899 32.500 0.003 0.000 0.917 65 K HN 0.171 nan 8.250 nan 0.000 0.481 66 L N 4.531 125.756 121.223 0.003 0.000 2.455 66 L HA 0.076 4.416 4.340 0.000 0.000 0.272 66 L C 0.216 177.088 176.870 0.003 0.000 1.174 66 L CA 1.149 55.990 54.840 0.003 0.000 0.869 66 L CB 0.387 42.448 42.059 0.003 0.000 1.130 66 L HN 0.641 nan 8.230 nan 0.000 0.474 67 K N 1.078 121.480 120.400 0.004 0.000 2.409 67 K HA 0.773 5.093 4.320 0.000 0.000 0.252 67 K C -0.724 175.879 176.600 0.004 0.000 1.036 67 K CA -0.869 55.421 56.287 0.004 0.000 0.871 67 K CB 2.161 34.663 32.500 0.005 0.000 1.374 67 K HN 0.627 nan 8.250 nan 0.000 0.459 68 T N -2.945 111.611 114.554 0.004 0.000 2.906 68 T HA 0.328 4.678 4.350 0.000 0.000 0.295 68 T C -2.391 172.312 174.700 0.005 0.000 1.075 68 T CA -2.043 60.059 62.100 0.004 0.000 1.005 68 T CB 1.719 70.590 68.868 0.004 0.000 1.136 68 T HN 0.141 nan 8.240 nan 0.000 0.498 69 P HA -0.095 nan 4.420 nan 0.000 0.220 69 P C 1.302 178.606 177.300 0.006 0.000 1.144 69 P CA 0.886 63.990 63.100 0.005 0.000 0.800 69 P CB 0.116 31.819 31.700 0.005 0.000 0.772 70 E N -0.356 119.847 120.200 0.006 0.000 2.204 70 E HA -0.138 4.212 4.350 0.000 0.000 0.194 70 E C 0.984 177.589 176.600 0.007 0.000 0.989 70 E CA 1.120 57.524 56.400 0.006 0.000 0.824 70 E CB -0.765 28.938 29.700 0.005 0.000 0.756 70 E HN 0.451 nan 8.360 nan 0.000 0.477 71 D N 0.117 120.521 120.400 0.007 0.000 2.363 71 D HA -0.009 4.631 4.640 0.000 0.000 0.226 71 D C -0.121 176.184 176.300 0.009 0.000 1.020 71 D CA 0.198 54.202 54.000 0.008 0.000 0.892 71 D CB 0.438 41.242 40.800 0.007 0.000 0.900 71 D HN -0.107 nan 8.370 nan 0.000 0.531 72 V N 1.830 121.750 119.914 0.009 0.000 2.394 72 V HA 0.269 4.389 4.120 0.000 0.000 0.282 72 V C -1.924 174.176 176.094 0.011 0.000 1.031 72 V CA -1.935 60.371 62.300 0.010 0.000 0.881 72 V CB 1.327 33.156 31.823 0.009 0.000 0.982 72 V HN -0.059 nan 8.190 nan 0.000 0.451 73 P HA 0.116 nan 4.420 nan 0.000 0.266 73 P C 0.443 177.751 177.300 0.014 0.000 1.193 73 P CA 0.065 63.173 63.100 0.015 0.000 0.770 73 P CB 0.449 32.159 31.700 0.017 0.000 0.836 74 N N 0.631 119.340 118.700 0.014 0.000 2.373 74 N HA 0.010 4.750 4.740 0.000 0.000 0.181 74 N C -0.326 175.193 175.510 0.015 0.000 1.082 74 N CA 0.606 53.664 53.050 0.013 0.000 0.885 74 N CB 0.191 38.686 38.487 0.012 0.000 0.977 74 N HN 0.458 nan 8.380 nan 0.000 0.462 75 D N 1.704 122.114 120.400 0.017 0.000 2.163 75 D HA 0.355 4.995 4.640 0.000 0.000 0.248 75 D C -2.129 174.182 176.300 0.019 0.000 1.035 75 D CA -1.319 52.692 54.000 0.019 0.000 0.872 75 D CB 1.282 42.096 40.800 0.022 0.000 1.183 75 D HN -0.079 nan 8.370 nan 0.000 0.445 76 P HA 0.112 nan 4.420 nan 0.000 0.268 76 P C 0.082 177.396 177.300 0.022 0.000 1.205 76 P CA -0.193 62.918 63.100 0.019 0.000 0.771 76 P CB 0.614 32.324 31.700 0.017 0.000 0.858 77 L N 4.256 125.492 121.223 0.022 0.000 2.492 77 L HA 0.140 4.480 4.340 0.000 0.000 0.280 77 L C -1.640 175.247 176.870 0.029 0.000 1.240 77 L CA -1.486 53.370 54.840 0.026 0.000 0.831 77 L CB -0.733 41.340 42.059 0.023 0.000 1.100 77 L HN 0.301 nan 8.230 nan 0.000 0.505 78 P HA 0.287 nan 4.420 nan 0.000 0.275 78 P C -0.587 176.732 177.300 0.032 0.000 1.227 78 P CA -0.318 62.806 63.100 0.040 0.000 0.781 78 P CB 0.699 32.432 31.700 0.054 0.000 0.906 79 L N 2.624 123.863 121.223 0.028 0.000 2.454 79 L HA 0.399 4.739 4.340 0.000 0.000 0.256 79 L C 1.048 177.928 176.870 0.018 0.000 1.136 79 L CA -1.118 53.734 54.840 0.019 0.000 0.804 79 L CB 0.272 42.341 42.059 0.016 0.000 1.181 79 L HN 0.371 nan 8.230 nan 0.000 0.469 80 I N -1.322 119.252 120.570 0.007 0.000 2.892 80 I HA 0.208 4.378 4.170 0.000 0.000 0.287 80 I C 0.233 176.344 176.117 -0.009 0.000 1.205 80 I CA 0.286 61.584 61.300 -0.004 0.000 1.409 80 I CB 0.793 38.783 38.000 -0.017 0.000 1.367 80 I HN 0.464 nan 8.210 nan 0.000 0.597 81 S N 1.953 117.640 115.700 -0.022 0.000 2.570 81 S HA 0.341 4.811 4.470 0.000 0.000 0.286 81 S C 0.155 174.674 174.600 -0.136 0.000 1.099 81 S CA -0.678 57.504 58.200 -0.030 0.000 0.913 81 S CB 1.836 65.057 63.200 0.035 0.000 1.085 81 S HN 0.738 nan 8.310 nan 0.000 0.480 82 D N 1.225 121.432 120.400 -0.321 0.000 2.347 82 D HA 0.230 4.870 4.640 0.000 0.000 0.213 82 D C -0.222 175.637 176.300 -0.736 0.000 0.985 82 D CA 0.787 54.434 54.000 -0.589 0.000 0.879 82 D CB -0.001 40.293 40.800 -0.844 0.000 0.919 82 D HN 0.416 nan 8.370 nan 0.000 0.526 83 F N 0.545 120.425 119.950 -0.117 0.000 2.557 83 F HA 0.434 4.961 4.527 -0.000 0.000 0.336 83 F C 0.573 176.259 175.800 -0.190 0.000 1.058 83 F CA -1.177 56.728 58.000 -0.158 0.000 0.988 83 F CB 1.241 40.111 39.000 -0.217 0.000 1.275 83 F HN -0.292 nan 8.300 nan 0.000 0.488 84 E N -0.445 119.758 120.200 0.005 0.000 2.390 84 E HA 0.355 4.705 4.350 0.000 0.000 0.277 84 E C -2.182 174.378 176.600 -0.067 0.000 0.939 84 E CA -1.074 55.288 56.400 -0.062 0.000 0.769 84 E CB 1.404 31.119 29.700 0.025 0.000 1.251 84 E HN 0.556 nan 8.360 nan 0.000 0.450 85 W N 1.347 122.692 121.300 0.074 0.000 2.218 85 W HA 0.405 5.064 4.660 -0.000 0.000 0.326 85 W C 0.389 176.945 176.519 0.062 0.000 1.276 85 W CA -0.186 57.194 57.345 0.059 0.000 1.210 85 W CB 1.526 31.011 29.460 0.040 0.000 1.143 85 W HN 0.379 nan 8.180 nan 0.000 0.563 86 S N 1.893 117.801 115.700 0.347 0.000 2.736 86 S HA 0.326 4.796 4.470 0.000 0.000 0.285 86 S C -0.637 174.099 174.600 0.227 0.000 1.163 86 S CA -0.670 57.666 58.200 0.228 0.000 1.025 86 S CB 0.622 63.924 63.200 0.171 0.000 1.030 86 S HN 0.301 nan 8.310 nan 0.000 0.486 87 T N 5.576 120.236 114.554 0.177 0.000 2.814 87 T HA 0.360 4.710 4.350 0.000 0.000 0.297 87 T C -0.056 174.754 174.700 0.185 0.000 0.956 87 T CA -0.026 62.174 62.100 0.168 0.000 1.123 87 T CB 0.068 68.994 68.868 0.098 0.000 0.902 87 T HN 0.451 nan 8.240 nan 0.000 0.528 88 L N 3.564 124.944 121.223 0.261 0.000 2.371 88 L HA 0.336 4.676 4.340 0.000 0.000 0.272 88 L C 0.679 177.692 176.870 0.238 0.000 1.124 88 L CA -0.028 54.949 54.840 0.228 0.000 0.816 88 L CB 0.666 42.865 42.059 0.233 0.000 1.129 88 L HN 0.531 nan 8.230 nan 0.000 0.448 89 D N 2.652 123.153 120.400 0.168 0.000 2.462 89 D HA 0.188 4.828 4.640 0.000 0.000 0.249 89 D C 0.946 177.333 176.300 0.145 0.000 1.117 89 D CA -0.380 53.730 54.000 0.183 0.000 0.900 89 D CB 0.679 41.553 40.800 0.122 0.000 1.039 89 D HN 0.473 nan 8.370 nan 0.000 0.516 90 I N -0.643 120.031 120.570 0.173 0.000 3.241 90 I HA 0.025 4.195 4.170 0.000 0.000 0.280 90 I C 0.501 176.648 176.117 0.049 0.000 1.320 90 I CA 0.439 61.762 61.300 0.039 0.000 1.413 90 I CB 0.165 38.125 38.000 -0.066 0.000 1.060 90 I HN -0.023 nan 8.210 nan 0.000 0.500 91 D N 1.273 121.742 120.400 0.116 0.000 2.349 91 D HA -0.025 4.615 4.640 0.000 0.000 0.215 91 D C 0.359 176.704 176.300 0.074 0.000 1.016 91 D CA 0.724 54.785 54.000 0.101 0.000 0.870 91 D CB -0.033 40.862 40.800 0.159 0.000 0.917 91 D HN 0.397 nan 8.370 nan 0.000 0.524 92 D N 0.469 120.909 120.400 0.068 0.000 2.347 92 D HA 0.039 4.679 4.640 0.000 0.000 0.235 92 D C 1.051 177.374 176.300 0.039 0.000 1.149 92 D CA -0.281 53.749 54.000 0.050 0.000 0.850 92 D CB 0.505 41.335 40.800 0.050 0.000 1.061 92 D HN -0.239 nan 8.370 nan 0.000 0.487 93 N N 3.692 122.413 118.700 0.035 0.000 2.184 93 N HA -0.157 4.583 4.740 0.000 0.000 0.190 93 N C 1.644 177.177 175.510 0.038 0.000 1.011 93 N CA 0.856 53.926 53.050 0.035 0.000 0.867 93 N CB 0.028 38.527 38.487 0.019 0.000 0.993 93 N HN 0.575 nan 8.380 nan 0.000 0.433 94 L N 0.815 122.056 121.223 0.031 0.000 2.109 94 L HA -0.105 4.235 4.340 0.000 0.000 0.207 94 L C 2.258 179.143 176.870 0.025 0.000 1.086 94 L CA 1.038 55.897 54.840 0.031 0.000 0.760 94 L CB -0.508 41.567 42.059 0.027 0.000 0.910 94 L HN 0.188 nan 8.230 nan 0.000 0.437 95 Q N -0.181 119.628 119.800 0.016 0.000 2.119 95 Q HA -0.198 4.142 4.340 0.000 0.000 0.201 95 Q C 2.231 178.193 176.000 -0.063 0.000 0.972 95 Q CA 1.041 56.838 55.803 -0.010 0.000 0.847 95 Q CB -0.115 28.628 28.738 0.009 0.000 0.903 95 Q HN 0.299 nan 8.270 nan 0.000 0.433 96 L N 1.195 122.394 121.223 -0.040 0.000 2.083 96 L HA -0.190 4.150 4.340 0.000 0.000 0.209 96 L C 1.644 178.483 176.870 -0.052 0.000 1.083 96 L CA 2.058 56.848 54.840 -0.083 0.000 0.752 96 L CB -0.455 41.617 42.059 0.022 0.000 0.899 96 L HN 0.115 nan 8.230 nan 0.000 0.433 97 D N -0.783 119.658 120.400 0.067 0.000 2.144 97 D HA -0.203 4.438 4.640 0.000 0.000 0.199 97 D C 2.003 178.352 176.300 0.081 0.000 0.984 97 D CA 1.351 55.441 54.000 0.151 0.000 0.834 97 D CB 0.047 40.947 40.800 0.166 0.000 0.955 97 D HN 0.527 nan 8.370 nan 0.000 0.465 98 E N -0.513 119.688 120.200 0.002 0.000 2.110 98 E HA -0.167 4.183 4.350 0.000 0.000 0.193 98 E C 2.032 178.557 176.600 -0.124 0.000 0.988 98 E CA 0.492 56.875 56.400 -0.028 0.000 0.804 98 E CB -0.092 29.589 29.700 -0.032 0.000 0.745 98 E HN 0.280 nan 8.360 nan 0.000 0.458 99 L N 0.355 121.413 121.223 -0.275 0.000 2.056 99 L HA -0.181 4.159 4.340 0.000 0.000 0.207 99 L C 2.285 178.906 176.870 -0.415 0.000 1.078 99 L CA 1.595 56.106 54.840 -0.549 0.000 0.749 99 L CB -0.613 40.856 42.059 -0.982 0.000 0.901 99 L HN 0.104 nan 8.230 nan 0.000 0.433 100 Y N 0.688 120.768 120.300 -0.367 0.000 2.097 100 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 100 Y C 2.367 178.263 175.900 -0.007 0.000 1.152 100 Y CA 2.240 60.259 58.100 -0.136 0.000 1.136 100 Y CB -0.236 37.991 38.460 -0.388 0.000 0.975 100 Y HN 0.175 nan 8.280 nan 0.000 0.498 101 K N -0.407 119.958 120.400 -0.059 0.000 2.148 101 K HA -0.143 4.177 4.320 0.000 0.000 0.204 101 K C 1.948 178.522 176.600 -0.043 0.000 1.050 101 K CA 1.270 57.517 56.287 -0.067 0.000 0.942 101 K CB -0.399 32.142 32.500 0.068 0.000 0.724 101 K HN 0.322 nan 8.250 nan 0.000 0.446 102 L N 1.080 122.267 121.223 -0.061 0.000 1.994 102 L HA -0.141 4.199 4.340 0.000 0.000 0.208 102 L C 1.847 178.691 176.870 -0.043 0.000 1.071 102 L CA 1.623 56.443 54.840 -0.034 0.000 0.745 102 L CB -0.378 41.649 42.059 -0.053 0.000 0.892 102 L HN -0.005 nan 8.230 nan 0.000 0.431 103 L N -1.579 119.594 121.223 -0.083 0.000 2.217 103 L HA -0.148 4.192 4.340 0.000 0.000 0.211 103 L C 2.304 179.196 176.870 0.036 0.000 1.107 103 L CA 1.388 56.219 54.840 -0.015 0.000 0.783 103 L CB -1.119 40.878 42.059 -0.103 0.000 0.919 103 L HN 0.390 nan 8.230 nan 0.000 0.442 104 Y N 0.434 120.607 120.300 -0.212 0.000 2.181 104 Y HA -0.265 4.285 4.550 0.000 0.000 0.288 104 Y C 2.168 178.022 175.900 -0.076 0.000 1.146 104 Y CA 1.855 59.825 58.100 -0.217 0.000 1.164 104 Y CB -0.014 38.160 38.460 -0.478 0.000 0.982 104 Y HN 0.217 nan 8.280 nan 0.000 0.515 105 D N -0.883 119.506 120.400 -0.019 0.000 2.305 105 D HA -0.028 4.612 4.640 0.000 0.000 0.206 105 D C 0.471 176.705 176.300 -0.110 0.000 0.974 105 D CA 0.830 54.783 54.000 -0.078 0.000 0.871 105 D CB -0.044 40.747 40.800 -0.014 0.000 0.947 105 D HN 0.494 nan 8.370 nan 0.000 0.516 106 N N -1.169 117.496 118.700 -0.058 0.000 2.194 106 N HA 0.076 4.816 4.740 0.000 0.000 0.231 106 N C -0.190 175.394 175.510 0.123 0.000 1.247 106 N CA -0.265 52.767 53.050 -0.030 0.000 0.884 106 N CB 0.846 39.270 38.487 -0.106 0.000 1.146 106 N HN 0.122 nan 8.380 nan 0.000 0.516 107 Y N 0.487 120.793 120.300 0.009 0.000 2.378 107 Y HA 0.355 4.904 4.550 0.000 0.000 0.351 107 Y C 0.725 176.700 175.900 0.125 0.000 1.351 107 Y CA -1.130 57.027 58.100 0.095 0.000 1.616 107 Y CB 0.623 39.193 38.460 0.184 0.000 1.622 107 Y HN -0.302 nan 8.280 nan 0.000 0.568 108 V N 2.886 122.534 119.914 -0.443 0.000 2.644 108 V HA -0.126 3.994 4.120 0.000 0.000 0.305 108 V C -0.389 175.797 176.094 0.152 0.000 1.053 108 V CA 0.789 62.987 62.300 -0.171 0.000 1.186 108 V CB -0.186 31.482 31.823 -0.259 0.000 0.895 108 V HN 0.629 nan 8.190 nan 0.000 0.490 109 E N 2.802 123.029 120.200 0.046 0.000 2.339 109 E HA 0.379 4.729 4.350 0.000 0.000 0.262 109 E C -0.759 175.829 176.600 -0.020 0.000 0.934 109 E CA -0.900 55.478 56.400 -0.035 0.000 0.802 109 E CB 1.446 31.097 29.700 -0.082 0.000 1.275 109 E HN 0.853 nan 8.360 nan 0.000 0.427 110 D N 0.601 120.944 120.400 -0.096 0.000 2.414 110 D HA -0.032 4.608 4.640 0.000 0.000 0.251 110 D C 1.044 177.334 176.300 -0.016 0.000 1.252 110 D CA -0.386 53.598 54.000 -0.028 0.000 0.999 110 D CB 1.081 41.868 40.800 -0.022 0.000 1.093 110 D HN 0.345 nan 8.370 nan 0.000 0.515 111 I N -0.035 120.542 120.570 0.013 0.000 2.361 111 I HA -0.226 3.944 4.170 0.000 0.000 0.251 111 I C 0.941 177.047 176.117 -0.019 0.000 1.133 111 I CA 1.501 62.808 61.300 0.012 0.000 1.413 111 I CB -0.416 37.608 38.000 0.039 0.000 1.073 111 I HN 0.240 nan 8.210 nan 0.000 0.424 112 D N 1.472 121.847 120.400 -0.042 0.000 2.342 112 D HA 0.317 4.957 4.640 0.000 0.000 0.221 112 D C 1.012 177.241 176.300 -0.120 0.000 1.101 112 D CA 0.803 54.761 54.000 -0.070 0.000 0.837 112 D CB -0.057 40.702 40.800 -0.069 0.000 0.938 112 D HN 0.347 nan 8.370 nan 0.000 0.508 113 A N 0.833 123.577 122.820 -0.126 0.000 2.560 113 A HA -0.210 4.110 4.320 0.000 0.000 0.299 113 A C 1.516 178.945 177.584 -0.259 0.000 1.484 113 A CA 1.442 53.381 52.037 -0.164 0.000 0.749 113 A CB -2.284 16.645 19.000 -0.120 0.000 1.072 113 A HN 0.343 nan 8.150 nan 0.000 0.426 114 T N -3.685 110.629 114.554 -0.401 0.000 2.955 114 T HA 0.584 4.934 4.350 0.000 0.000 0.251 114 T C 0.281 174.386 174.700 -0.990 0.000 1.002 114 T CA 0.751 62.431 62.100 -0.699 0.000 0.970 114 T CB 0.189 68.521 68.868 -0.894 0.000 1.091 114 T HN 0.647 nan 8.240 nan 0.000 0.495 115 F N 0.578 120.281 119.950 -0.411 0.000 2.603 115 F HA 0.758 5.285 4.527 -0.000 0.000 0.317 115 F C -0.003 175.377 175.800 -0.699 0.000 1.066 115 F CA -1.441 56.158 58.000 -0.668 0.000 0.941 115 F CB 2.051 40.305 39.000 -1.244 0.000 1.291 115 F HN -0.146 nan 8.300 nan 0.000 0.472 116 R N 1.250 121.504 120.500 -0.411 0.000 2.604 116 R HA 0.478 4.818 4.340 0.000 0.000 0.281 116 R C -1.655 174.680 176.300 0.059 0.000 1.020 116 R CA -0.774 55.212 56.100 -0.189 0.000 0.899 116 R CB 1.365 31.585 30.300 -0.133 0.000 1.205 116 R HN 0.564 nan 8.270 nan 0.000 0.450 117 F N 2.668 122.787 119.950 0.281 0.000 2.607 117 F HA 0.032 4.559 4.527 0.000 0.000 0.374 117 F C 1.012 176.943 175.800 0.219 0.000 1.104 117 F CA 0.954 59.182 58.000 0.380 0.000 1.296 117 F CB 0.569 39.838 39.000 0.449 0.000 1.085 117 F HN 0.242 nan 8.300 nan 0.000 0.584 118 K N 4.969 125.524 120.400 0.257 0.000 2.530 118 K HA 0.248 4.568 4.320 0.000 0.000 0.230 118 K C -1.721 174.904 176.600 0.041 0.000 1.002 118 K CA -0.515 55.894 56.287 0.203 0.000 1.014 118 K CB 0.269 32.911 32.500 0.238 0.000 1.286 118 K HN 0.506 nan 8.250 nan 0.000 0.480 119 Y N 1.751 122.034 120.300 -0.029 0.000 2.404 119 Y HA 0.068 4.618 4.550 0.000 0.000 0.344 119 Y C 1.040 176.814 175.900 -0.211 0.000 0.995 119 Y CA 0.014 57.880 58.100 -0.391 0.000 1.201 119 Y CB 1.081 39.046 38.460 -0.825 0.000 1.151 119 Y HN 0.488 nan 8.280 nan 0.000 0.517 120 S N 1.033 116.769 115.700 0.061 0.000 2.655 120 S HA 0.111 4.581 4.470 0.000 0.000 0.265 120 S C 0.725 175.398 174.600 0.122 0.000 1.240 120 S CA -0.514 57.801 58.200 0.192 0.000 0.986 120 S CB 0.626 63.946 63.200 0.200 0.000 0.985 120 S HN 0.752 nan 8.310 nan 0.000 0.562 121 H N 0.758 119.876 119.070 0.080 0.000 2.319 121 H HA -0.029 4.528 4.556 0.000 0.000 0.299 121 H C 1.985 177.408 175.328 0.157 0.000 1.092 121 H CA 2.274 58.414 56.048 0.153 0.000 1.302 121 H CB -0.471 29.272 29.762 -0.031 0.000 1.373 121 H HN 0.762 nan 8.280 nan 0.000 0.497 122 E N -0.141 120.197 120.200 0.231 0.000 2.153 122 E HA -0.130 4.220 4.350 0.000 0.000 0.194 122 E C 1.761 178.469 176.600 0.181 0.000 0.988 122 E CA 0.848 57.339 56.400 0.150 0.000 0.811 122 E CB -0.317 29.427 29.700 0.073 0.000 0.746 122 E HN 0.418 nan 8.360 nan 0.000 0.466 123 F N -0.085 119.905 119.950 0.066 0.000 2.113 123 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 123 F C 1.669 177.561 175.800 0.154 0.000 1.103 123 F CA 1.348 59.422 58.000 0.124 0.000 1.248 123 F CB -0.099 38.916 39.000 0.026 0.000 0.999 123 F HN -0.034 nan 8.300 nan 0.000 0.475 124 F N 0.507 120.669 119.950 0.353 0.000 2.095 124 F HA -0.298 4.229 4.527 0.000 0.000 0.298 124 F C 2.525 178.321 175.800 -0.007 0.000 1.104 124 F CA 1.543 59.581 58.000 0.064 0.000 1.232 124 F CB -0.758 38.152 39.000 -0.150 0.000 0.987 124 F HN -0.004 nan 8.300 nan 0.000 0.475 125 Q N -1.210 118.710 119.800 0.200 0.000 2.170 125 Q HA -0.256 4.084 4.340 0.000 0.000 0.203 125 Q C 1.885 177.910 176.000 0.042 0.000 0.976 125 Q CA 1.768 57.597 55.803 0.043 0.000 0.858 125 Q CB -0.401 28.368 28.738 0.051 0.000 0.907 125 Q HN 0.610 nan 8.270 nan 0.000 0.433 126 W N 0.769 122.008 121.300 -0.102 0.000 2.463 126 W HA 0.012 4.673 4.660 0.000 0.000 0.316 126 W C 2.280 178.773 176.519 -0.042 0.000 1.170 126 W CA 1.473 58.715 57.345 -0.170 0.000 1.355 126 W CB -0.693 28.576 29.460 -0.319 0.000 1.159 126 W HN 0.016 nan 8.180 nan 0.000 0.487 127 A N 0.295 123.070 122.820 -0.075 0.000 1.978 127 A HA -0.118 4.203 4.320 0.000 0.000 0.220 127 A C 1.964 179.635 177.584 0.145 0.000 1.170 127 A CA 1.813 53.834 52.037 -0.026 0.000 0.636 127 A CB -0.911 18.292 19.000 0.337 0.000 0.810 127 A HN 0.402 nan 8.150 nan 0.000 0.448 128 L N -1.974 119.292 121.223 0.073 0.000 2.640 128 L HA 0.168 4.508 4.340 0.000 0.000 0.230 128 L C 0.526 177.288 176.870 -0.181 0.000 1.123 128 L CA 0.264 55.135 54.840 0.052 0.000 0.900 128 L CB 0.197 42.193 42.059 -0.103 0.000 1.146 128 L HN 0.182 nan 8.230 nan 0.000 0.484 129 K N 0.656 120.800 120.400 -0.426 0.000 3.084 129 K HA 0.249 4.569 4.320 0.000 0.000 0.210 129 K C -2.441 173.703 176.600 -0.760 0.000 1.137 129 K CA -1.316 54.405 56.287 -0.942 0.000 1.010 129 K CB 0.764 32.580 32.500 -1.141 0.000 0.806 129 K HN -0.005 nan 8.250 nan 0.000 0.460 130 P HA 0.115 nan 4.420 nan 0.000 0.274 130 P C -2.640 174.461 177.300 -0.332 0.000 1.246 130 P CA -1.344 61.110 63.100 -1.076 0.000 0.795 130 P CB -0.038 31.262 31.700 -0.668 0.000 1.006 131 P HA -0.067 nan 4.420 nan 0.000 0.262 131 P C 0.906 178.249 177.300 0.073 0.000 1.182 131 P CA 1.314 64.409 63.100 -0.008 0.000 0.761 131 P CB -0.313 31.385 31.700 -0.003 0.000 0.795 132 G N 2.206 111.044 108.800 0.064 0.000 2.175 132 G HA2 -0.168 3.792 3.960 0.000 0.000 0.244 132 G HA3 -0.168 3.792 3.960 0.000 0.000 0.244 132 G C 0.090 174.978 174.900 -0.020 0.000 0.982 132 G CA -0.095 45.000 45.100 -0.008 0.000 0.641 132 G HN 0.695 nan 8.290 nan 0.000 0.527 133 W N 1.196 122.441 121.300 -0.092 0.000 2.148 133 W HA 0.672 5.332 4.660 -0.000 0.000 0.347 133 W C -0.034 176.349 176.519 -0.227 0.000 1.288 133 W CA -0.406 56.895 57.345 -0.074 0.000 1.252 133 W CB 0.194 29.647 29.460 -0.012 0.000 1.156 133 W HN 0.225 nan 8.180 nan 0.000 0.580 134 R N 2.621 122.942 120.500 -0.297 0.000 2.599 134 R HA 0.211 4.552 4.340 0.000 0.000 0.295 134 R C 1.065 177.055 176.300 -0.516 0.000 0.963 134 R CA -0.934 54.748 56.100 -0.696 0.000 0.883 134 R CB 2.686 32.304 30.300 -1.136 0.000 1.171 134 R HN 0.458 nan 8.270 nan 0.000 0.450 135 K N 1.230 121.296 120.400 -0.557 0.000 2.057 135 K HA -0.145 4.175 4.320 0.000 0.000 0.206 135 K C 1.170 177.656 176.600 -0.190 0.000 1.050 135 K CA 1.737 57.869 56.287 -0.259 0.000 0.935 135 K CB 0.079 32.477 32.500 -0.171 0.000 0.715 135 K HN 0.668 nan 8.250 nan 0.000 0.439 136 D N -0.353 119.911 120.400 -0.228 0.000 2.392 136 D HA -0.179 4.461 4.640 0.000 0.000 0.228 136 D C 0.749 177.086 176.300 0.061 0.000 1.003 136 D CA 0.527 54.465 54.000 -0.103 0.000 0.917 136 D CB -0.101 40.609 40.800 -0.150 0.000 0.890 136 D HN 0.227 nan 8.370 nan 0.000 0.532 137 W N 1.030 122.216 121.300 -0.190 0.000 3.278 137 W HA 0.196 4.856 4.660 0.000 0.000 0.308 137 W C 0.185 176.716 176.519 0.020 0.000 1.253 137 W CA -0.624 56.648 57.345 -0.123 0.000 1.759 137 W CB -0.798 28.606 29.460 -0.094 0.000 1.093 137 W HN 0.197 nan 8.180 nan 0.000 0.648 138 H N -0.117 119.090 119.070 0.229 0.000 2.680 138 H HA 0.324 4.880 4.556 -0.000 0.000 0.260 138 H C -0.376 175.008 175.328 0.095 0.000 1.328 138 H CA -0.599 55.562 56.048 0.188 0.000 1.269 138 H CB 0.921 30.922 29.762 0.399 0.000 1.446 138 H HN -0.458 nan 8.280 nan 0.000 0.527 139 V N 3.075 122.929 119.914 -0.099 0.000 2.368 139 V HA 0.317 4.437 4.120 0.000 0.000 0.266 139 V C 0.935 177.066 176.094 0.061 0.000 1.045 139 V CA -0.501 61.786 62.300 -0.023 0.000 0.899 139 V CB 0.983 32.751 31.823 -0.092 0.000 1.006 139 V HN 0.796 nan 8.190 nan 0.000 0.470 140 G N 3.397 112.385 108.800 0.313 0.000 2.471 140 G HA2 0.688 4.648 3.960 0.000 0.000 0.332 140 G HA3 0.688 4.648 3.960 0.000 0.000 0.332 140 G C -1.244 173.837 174.900 0.303 0.000 1.176 140 G CA -0.622 44.702 45.100 0.373 0.000 0.949 140 G HN 0.530 nan 8.290 nan 0.000 0.488 141 V N 0.703 120.729 119.914 0.188 0.000 2.577 141 V HA 0.553 4.673 4.120 0.000 0.000 0.303 141 V C -0.160 175.980 176.094 0.077 0.000 1.042 141 V CA -0.763 61.568 62.300 0.052 0.000 0.872 141 V CB 1.706 33.450 31.823 -0.131 0.000 0.998 141 V HN 0.804 nan 8.190 nan 0.000 0.423 142 R N 2.422 122.975 120.500 0.089 0.000 2.873 142 R HA 0.777 5.117 4.340 0.000 0.000 0.264 142 R C -1.288 175.098 176.300 0.143 0.000 1.026 142 R CA -0.925 55.239 56.100 0.107 0.000 1.002 142 R CB 2.501 32.850 30.300 0.082 0.000 1.174 142 R HN 0.468 nan 8.270 nan 0.000 0.488 143 V N 2.883 122.860 119.914 0.105 0.000 2.406 143 V HA 0.060 4.180 4.120 0.000 0.000 0.272 143 V C 1.191 177.257 176.094 -0.047 0.000 1.043 143 V CA -0.113 62.192 62.300 0.008 0.000 0.915 143 V CB 1.217 33.026 31.823 -0.025 0.000 0.988 143 V HN 0.728 nan 8.190 nan 0.000 0.466 144 K N 2.608 122.946 120.400 -0.102 0.000 2.034 144 K HA -0.218 4.102 4.320 0.000 0.000 0.214 144 K C 2.276 178.839 176.600 -0.061 0.000 1.051 144 K CA 2.032 58.274 56.287 -0.074 0.000 0.931 144 K CB -0.230 32.210 32.500 -0.100 0.000 0.715 144 K HN 0.855 nan 8.250 nan 0.000 0.446 145 S N 0.236 115.885 115.700 -0.085 0.000 2.368 145 S HA -0.163 4.307 4.470 0.000 0.000 0.225 145 S C 2.178 176.754 174.600 -0.041 0.000 1.030 145 S CA 1.863 60.025 58.200 -0.063 0.000 0.999 145 S CB -0.754 62.400 63.200 -0.077 0.000 0.844 145 S HN 0.492 nan 8.310 nan 0.000 0.459 146 T N -3.241 111.290 114.554 -0.038 0.000 3.040 146 T HA 0.506 4.856 4.350 0.000 0.000 0.252 146 T C 1.710 176.407 174.700 -0.005 0.000 1.064 146 T CA 0.762 62.850 62.100 -0.020 0.000 1.110 146 T CB -0.310 68.546 68.868 -0.021 0.000 0.921 146 T HN 1.301 nan 8.240 nan 0.000 0.480 147 G N 1.681 110.481 108.800 -0.000 0.000 2.141 147 G HA2 -0.225 3.735 3.960 0.000 0.000 0.242 147 G HA3 -0.225 3.735 3.960 0.000 0.000 0.242 147 G C -0.076 174.841 174.900 0.029 0.000 0.982 147 G CA 0.024 45.134 45.100 0.017 0.000 0.662 147 G HN 0.653 nan 8.290 nan 0.000 0.527 148 K N -0.104 120.311 120.400 0.026 0.000 2.298 148 K HA 0.458 4.778 4.320 0.000 0.000 0.280 148 K C 0.282 176.915 176.600 0.056 0.000 1.032 148 K CA -0.786 55.522 56.287 0.035 0.000 0.958 148 K CB 1.422 33.934 32.500 0.021 0.000 0.978 148 K HN 0.165 nan 8.250 nan 0.000 0.472 149 L N 4.960 126.220 121.223 0.061 0.000 2.418 149 L HA -0.005 4.335 4.340 0.000 0.000 0.274 149 L C 0.489 177.417 176.870 0.097 0.000 1.135 149 L CA 0.407 55.293 54.840 0.076 0.000 0.870 149 L CB 0.886 42.974 42.059 0.048 0.000 1.154 149 L HN 0.571 nan 8.230 nan 0.000 0.462 150 V N 2.083 122.060 119.914 0.105 0.000 3.502 150 V HA 0.790 4.910 4.120 0.000 0.000 0.288 150 V C 0.416 176.579 176.094 0.116 0.000 1.461 150 V CA 0.437 62.811 62.300 0.124 0.000 1.029 150 V CB -0.449 31.425 31.823 0.084 0.000 0.843 150 V HN 0.878 nan 8.190 nan 0.000 0.438 151 A N -0.067 122.818 122.820 0.109 0.000 2.606 151 A HA 0.884 5.204 4.320 0.000 0.000 0.293 151 A C -1.722 176.006 177.584 0.240 0.000 1.082 151 A CA -0.508 51.602 52.037 0.121 0.000 0.685 151 A CB 2.542 21.550 19.000 0.013 0.000 1.284 151 A HN 0.692 nan 8.150 nan 0.000 0.408 152 F N -0.005 119.967 119.950 0.037 0.000 2.693 152 F HA 0.812 5.339 4.527 0.000 0.000 0.309 152 F C -1.526 174.310 175.800 0.060 0.000 1.129 152 F CA -0.627 57.397 58.000 0.040 0.000 0.948 152 F CB 1.461 40.442 39.000 -0.031 0.000 1.315 152 F HN 0.781 nan 8.300 nan 0.000 0.447 153 I N 2.724 122.762 120.570 -0.887 0.000 2.828 153 I HA 0.787 4.957 4.170 0.000 0.000 0.295 153 I C -1.987 173.642 176.117 -0.813 0.000 1.459 153 I CA -0.480 60.492 61.300 -0.548 0.000 1.015 153 I CB 1.978 39.817 38.000 -0.267 0.000 1.345 153 I HN 0.926 nan 8.210 nan 0.000 0.449 154 A N 4.761 127.380 122.820 -0.335 0.000 2.539 154 A HA 0.981 5.301 4.320 0.000 0.000 0.296 154 A C -1.599 175.976 177.584 -0.016 0.000 1.073 154 A CA -0.240 51.748 52.037 -0.083 0.000 0.700 154 A CB 1.847 20.981 19.000 0.224 0.000 1.296 154 A HN 1.055 nan 8.150 nan 0.000 0.405 155 A N 0.635 123.479 122.820 0.040 0.000 2.371 155 A HA 0.865 5.185 4.320 0.000 0.000 0.311 155 A C -0.357 177.320 177.584 0.154 0.000 1.068 155 A CA -0.437 51.517 52.037 -0.139 0.000 0.744 155 A CB 1.349 19.940 19.000 -0.681 0.000 1.239 155 A HN 0.916 nan 8.150 nan 0.000 0.435 156 T N 4.147 118.787 114.554 0.143 0.000 2.876 156 T HA 0.672 5.022 4.350 0.000 0.000 0.289 156 T C -2.909 171.963 174.700 0.287 0.000 1.014 156 T CA -1.051 61.257 62.100 0.346 0.000 0.986 156 T CB 1.957 71.034 68.868 0.349 0.000 1.021 156 T HN 0.550 nan 8.240 nan 0.000 0.458 157 P HA 0.432 nan 4.420 nan 0.000 0.271 157 P C -1.012 176.452 177.300 0.274 0.000 1.218 157 P CA -0.316 62.992 63.100 0.347 0.000 0.780 157 P CB 1.143 33.070 31.700 0.379 0.000 0.901 158 V N 1.894 121.928 119.914 0.199 0.000 3.098 158 V HA 0.404 4.524 4.120 0.000 0.000 0.294 158 V C -1.290 174.871 176.094 0.112 0.000 1.351 158 V CA -0.306 62.089 62.300 0.159 0.000 0.999 158 V CB 2.628 34.535 31.823 0.141 0.000 1.104 158 V HN 0.569 nan 8.190 nan 0.000 0.438 159 T N 6.625 121.202 114.554 0.038 0.000 2.809 159 T HA 0.724 5.074 4.350 0.000 0.000 0.284 159 T C -0.830 173.859 174.700 -0.018 0.000 0.992 159 T CA -0.099 61.978 62.100 -0.038 0.000 0.957 159 T CB 0.754 69.586 68.868 -0.060 0.000 0.942 159 T HN 0.742 nan 8.240 nan 0.000 0.439 160 F N 0.705 120.595 119.950 -0.099 0.000 2.598 160 F HA 0.885 5.412 4.527 -0.000 0.000 0.327 160 F C -0.525 175.210 175.800 -0.109 0.000 1.057 160 F CA -1.416 56.518 58.000 -0.110 0.000 0.957 160 F CB 1.640 40.587 39.000 -0.089 0.000 1.278 160 F HN 0.352 nan 8.300 nan 0.000 0.484 161 K N 2.400 122.884 120.400 0.140 0.000 2.427 161 K HA 0.593 4.913 4.320 0.000 0.000 0.252 161 K C -2.056 174.618 176.600 0.122 0.000 0.931 161 K CA -0.737 55.561 56.287 0.018 0.000 0.793 161 K CB 2.002 34.469 32.500 -0.055 0.000 1.211 161 K HN 0.936 nan 8.250 nan 0.000 0.426 162 L N 4.981 126.249 121.223 0.075 0.000 2.264 162 L HA 0.249 4.589 4.340 0.000 0.000 0.287 162 L C 1.007 177.907 176.870 0.050 0.000 1.039 162 L CA -0.727 54.165 54.840 0.087 0.000 0.829 162 L CB 0.965 43.077 42.059 0.087 0.000 1.211 162 L HN 0.701 nan 8.230 nan 0.000 0.427 163 N N 1.893 120.621 118.700 0.047 0.000 2.166 163 N HA -0.145 4.595 4.740 0.000 0.000 0.186 163 N C 1.467 176.999 175.510 0.036 0.000 1.019 163 N CA 1.108 54.171 53.050 0.022 0.000 0.856 163 N CB 0.171 38.663 38.487 0.008 0.000 0.993 163 N HN 0.473 nan 8.380 nan 0.000 0.426 164 K N 0.804 121.247 120.400 0.073 0.000 2.057 164 K HA 0.041 4.361 4.320 0.000 0.000 0.207 164 K C 1.744 178.405 176.600 0.101 0.000 1.049 164 K CA 0.899 57.247 56.287 0.102 0.000 0.931 164 K CB -0.302 32.309 32.500 0.185 0.000 0.714 164 K HN 0.101 nan 8.250 nan 0.000 0.440 165 S N 0.590 116.348 115.700 0.097 0.000 2.556 165 S HA -0.014 4.456 4.470 0.000 0.000 0.216 165 S C 0.320 174.945 174.600 0.042 0.000 0.970 165 S CA -0.094 58.155 58.200 0.082 0.000 0.912 165 S CB -0.110 63.143 63.200 0.088 0.000 0.790 165 S HN 0.381 nan 8.310 nan 0.000 0.504 166 N N 1.413 120.127 118.700 0.023 0.000 2.721 166 N HA -0.196 4.544 4.740 0.000 0.000 0.249 166 N C -0.684 174.814 175.510 -0.020 0.000 1.072 166 N CA 0.566 53.612 53.050 -0.007 0.000 0.710 166 N CB -0.908 37.574 38.487 -0.008 0.000 0.993 166 N HN 0.199 nan 8.380 nan 0.000 0.547 167 K N 0.063 120.452 120.400 -0.018 0.000 2.240 167 K HA 0.563 4.883 4.320 0.000 0.000 0.271 167 K C -1.014 175.512 176.600 -0.124 0.000 1.018 167 K CA -0.701 55.559 56.287 -0.046 0.000 0.874 167 K CB 1.257 33.757 32.500 -0.001 0.000 1.098 167 K HN 0.024 nan 8.250 nan 0.000 0.458 168 V N 6.380 126.201 119.914 -0.155 0.000 2.427 168 V HA 0.528 4.648 4.120 0.000 0.000 0.286 168 V C -0.135 175.762 176.094 -0.328 0.000 1.034 168 V CA -0.703 61.457 62.300 -0.234 0.000 0.893 168 V CB 1.168 32.891 31.823 -0.166 0.000 0.982 168 V HN 0.666 nan 8.190 nan 0.000 0.452 169 I N 3.387 123.607 120.570 -0.584 0.000 2.499 169 I HA 0.389 4.559 4.170 0.000 0.000 0.288 169 I C -0.773 175.030 176.117 -0.524 0.000 1.048 169 I CA -0.570 60.349 61.300 -0.637 0.000 1.062 169 I CB 2.098 39.469 38.000 -1.048 0.000 1.238 169 I HN 0.464 nan 8.210 nan 0.000 0.426 170 D N 5.316 125.575 120.400 -0.234 0.000 2.295 170 D HA 0.412 5.052 4.640 0.000 0.000 0.248 170 D C -0.013 176.262 176.300 -0.042 0.000 1.154 170 D CA 0.393 54.333 54.000 -0.100 0.000 0.857 170 D CB 1.675 42.461 40.800 -0.023 0.000 1.117 170 D HN 0.718 nan 8.370 nan 0.000 0.468 171 S N 0.712 116.430 115.700 0.030 0.000 3.287 171 S HA 0.691 5.161 4.470 0.000 0.000 0.324 171 S C -0.595 174.048 174.600 0.072 0.000 1.205 171 S CA -0.602 57.646 58.200 0.080 0.000 1.020 171 S CB 1.064 64.386 63.200 0.202 0.000 1.398 171 S HN 0.271 nan 8.310 nan 0.000 0.679 172 V N -1.851 118.081 119.914 0.030 0.000 3.130 172 V HA 0.782 4.902 4.120 0.000 0.000 0.310 172 V C -1.469 174.625 176.094 0.000 0.000 1.158 172 V CA -0.883 61.388 62.300 -0.048 0.000 1.029 172 V CB 1.556 33.175 31.823 -0.340 0.000 1.057 172 V HN 0.972 nan 8.190 nan 0.000 0.436 173 E N 2.224 122.427 120.200 0.004 0.000 2.166 173 E HA 0.560 4.910 4.350 0.000 0.000 0.275 173 E C -1.249 175.327 176.600 -0.040 0.000 0.941 173 E CA -0.820 55.590 56.400 0.017 0.000 0.784 173 E CB 2.198 31.918 29.700 0.032 0.000 1.115 173 E HN 0.526 nan 8.360 nan 0.000 0.399 174 I N 2.931 123.469 120.570 -0.053 0.000 2.353 174 I HA 0.350 4.520 4.170 0.000 0.000 0.293 174 I C 0.067 176.114 176.117 -0.118 0.000 0.992 174 I CA -0.363 60.852 61.300 -0.141 0.000 1.268 174 I CB 0.831 38.662 38.000 -0.281 0.000 1.387 174 I HN 0.531 nan 8.210 nan 0.000 0.478 175 N N 3.946 122.567 118.700 -0.132 0.000 2.825 175 N HA 0.459 5.199 4.740 0.000 0.000 0.253 175 N C -0.549 174.894 175.510 -0.111 0.000 1.426 175 N CA -0.418 52.477 53.050 -0.259 0.000 0.851 175 N CB 1.147 39.314 38.487 -0.533 0.000 1.470 175 N HN 0.344 nan 8.380 nan 0.000 0.517 176 F N -1.544 118.434 119.950 0.046 0.000 3.074 176 F HA -0.206 4.321 4.527 0.000 0.000 0.289 176 F C 0.051 175.943 175.800 0.154 0.000 0.863 176 F CA -0.152 57.864 58.000 0.027 0.000 1.121 176 F CB -1.747 37.273 39.000 0.034 0.000 1.169 176 F HN 0.364 nan 8.300 nan 0.000 0.570 177 L N 1.558 122.936 121.223 0.259 0.000 2.500 177 L HA 0.444 4.784 4.340 0.000 0.000 0.272 177 L C 0.040 177.086 176.870 0.293 0.000 1.149 177 L CA -0.337 54.602 54.840 0.164 0.000 0.897 177 L CB 0.667 42.746 42.059 0.034 0.000 1.178 177 L HN 0.411 nan 8.230 nan 0.000 0.473 178 C N 6.751 126.205 119.300 0.258 0.000 2.811 178 C HA 0.626 5.086 4.460 0.000 0.000 0.352 178 C C -0.650 174.441 174.990 0.169 0.000 1.098 178 C CA -0.896 58.282 59.018 0.267 0.000 1.295 178 C CB 0.473 28.428 27.740 0.359 0.000 1.758 178 C HN 0.834 nan 8.230 nan 0.000 0.488 179 I N 4.266 124.908 120.570 0.121 0.000 2.509 179 I HA 0.328 4.498 4.170 0.000 0.000 0.293 179 I C 0.099 176.283 176.117 0.112 0.000 1.020 179 I CA -0.546 60.807 61.300 0.089 0.000 1.088 179 I CB 1.703 39.724 38.000 0.035 0.000 1.267 179 I HN 0.782 nan 8.210 nan 0.000 0.430 180 H N 5.088 124.179 119.070 0.035 0.000 3.001 180 H HA 0.000 4.556 4.556 -0.000 0.000 0.334 180 H C 0.939 176.285 175.328 0.029 0.000 1.034 180 H CA 0.634 56.706 56.048 0.039 0.000 1.420 180 H CB 0.918 30.704 29.762 0.039 0.000 1.405 180 H HN 0.475 nan 8.280 nan 0.000 0.593 181 K N 3.013 123.423 120.400 0.015 0.000 2.173 181 K HA -0.202 4.118 4.320 0.000 0.000 0.207 181 K C 1.527 178.238 176.600 0.184 0.000 1.046 181 K CA 1.719 58.053 56.287 0.078 0.000 0.929 181 K CB 0.075 32.566 32.500 -0.016 0.000 0.720 181 K HN 0.601 nan 8.250 nan 0.000 0.453 182 K N 0.074 120.707 120.400 0.387 0.000 2.486 182 K HA -0.034 4.286 4.320 0.000 0.000 0.194 182 K C 0.381 177.044 176.600 0.106 0.000 1.033 182 K CA 0.509 56.910 56.287 0.190 0.000 1.004 182 K CB 0.297 32.864 32.500 0.112 0.000 0.798 182 K HN 0.001 nan 8.250 nan 0.000 0.495 183 L N 0.646 121.938 121.223 0.116 0.000 3.168 183 L HA 0.141 4.481 4.340 0.000 0.000 0.277 183 L C 0.050 176.934 176.870 0.023 0.000 1.245 183 L CA -0.025 54.848 54.840 0.055 0.000 1.035 183 L CB 0.259 42.334 42.059 0.027 0.000 1.399 183 L HN -0.096 nan 8.230 nan 0.000 0.580 184 R N 0.225 120.749 120.500 0.039 0.000 2.637 184 R HA 0.236 4.576 4.340 0.000 0.000 0.269 184 R C 0.264 176.569 176.300 0.008 0.000 1.089 184 R CA -0.311 55.800 56.100 0.017 0.000 1.177 184 R CB -0.066 30.248 30.300 0.024 0.000 1.091 184 R HN 0.216 nan 8.270 nan 0.000 0.540 185 N N -0.320 118.379 118.700 -0.001 0.000 2.741 185 N HA -0.192 4.548 4.740 0.000 0.000 0.250 185 N C -0.400 175.108 175.510 -0.003 0.000 1.115 185 N CA 0.866 53.916 53.050 -0.001 0.000 0.724 185 N CB -0.534 37.957 38.487 0.007 0.000 1.090 185 N HN 0.481 nan 8.380 nan 0.000 0.558 186 K N 0.501 120.890 120.400 -0.017 0.000 2.414 186 K HA 0.221 4.541 4.320 0.000 0.000 0.204 186 K C -0.001 176.578 176.600 -0.035 0.000 1.026 186 K CA -0.434 55.840 56.287 -0.020 0.000 1.108 186 K CB 0.525 33.007 32.500 -0.030 0.000 0.855 186 K HN 0.131 nan 8.250 nan 0.000 0.517 187 R N 0.292 120.773 120.500 -0.032 0.000 3.525 187 R HA -0.186 4.154 4.340 0.000 0.000 0.276 187 R C 0.698 176.966 176.300 -0.054 0.000 1.116 187 R CA 0.285 56.367 56.100 -0.031 0.000 0.745 187 R CB -2.300 27.991 30.300 -0.015 0.000 1.185 187 R HN 0.243 nan 8.270 nan 0.000 0.454 188 L N -0.242 120.928 121.223 -0.087 0.000 2.249 188 L HA 0.184 4.524 4.340 0.000 0.000 0.207 188 L C 2.334 179.155 176.870 -0.082 0.000 1.090 188 L CA 2.087 56.846 54.840 -0.134 0.000 0.802 188 L CB -0.329 41.593 42.059 -0.228 0.000 0.947 188 L HN 0.315 nan 8.230 nan 0.000 0.453 189 A N 0.461 123.247 122.820 -0.056 0.000 1.908 189 A HA -0.126 4.194 4.320 0.000 0.000 0.218 189 A C -0.037 177.528 177.584 -0.033 0.000 1.181 189 A CA 1.967 53.980 52.037 -0.040 0.000 0.627 189 A CB -1.936 17.043 19.000 -0.036 0.000 0.818 189 A HN 0.389 nan 8.150 nan 0.000 0.445 190 P HA -0.092 nan 4.420 nan 0.000 0.217 190 P C 1.540 178.845 177.300 0.008 0.000 1.150 190 P CA 1.239 64.330 63.100 -0.015 0.000 0.832 190 P CB -0.069 31.628 31.700 -0.005 0.000 0.787 191 V N -0.771 119.163 119.914 0.032 0.000 2.358 191 V HA -0.198 3.922 4.120 0.000 0.000 0.246 191 V C 2.388 178.601 176.094 0.198 0.000 1.047 191 V CA 1.483 63.851 62.300 0.114 0.000 1.035 191 V CB -1.199 30.688 31.823 0.106 0.000 0.658 191 V HN 0.074 nan 8.190 nan 0.000 0.452 192 L N -0.569 120.744 121.223 0.150 0.000 2.017 192 L HA -0.195 4.145 4.340 0.000 0.000 0.208 192 L C 2.387 179.248 176.870 -0.015 0.000 1.073 192 L CA 1.775 56.706 54.840 0.151 0.000 0.745 192 L CB -0.479 41.614 42.059 0.057 0.000 0.894 192 L HN 0.257 nan 8.230 nan 0.000 0.432 193 I N -0.360 120.167 120.570 -0.071 0.000 2.226 193 I HA -0.303 3.867 4.170 0.000 0.000 0.245 193 I C 2.485 178.494 176.117 -0.179 0.000 1.100 193 I CA 1.440 62.639 61.300 -0.169 0.000 1.374 193 I CB -0.226 37.669 38.000 -0.174 0.000 1.057 193 I HN 0.202 nan 8.210 nan 0.000 0.413 194 K N 0.230 120.574 120.400 -0.094 0.000 2.155 194 K HA -0.211 4.109 4.320 0.000 0.000 0.203 194 K C 2.032 178.560 176.600 -0.119 0.000 1.052 194 K CA 1.188 57.427 56.287 -0.080 0.000 0.948 194 K CB -0.052 32.443 32.500 -0.008 0.000 0.728 194 K HN 0.112 nan 8.250 nan 0.000 0.448 195 E N 1.349 121.468 120.200 -0.135 0.000 2.106 195 E HA -0.159 4.191 4.350 0.000 0.000 0.192 195 E C 1.689 178.103 176.600 -0.309 0.000 0.984 195 E CA 0.823 57.047 56.400 -0.293 0.000 0.806 195 E CB -0.091 29.251 29.700 -0.597 0.000 0.750 195 E HN 0.167 nan 8.360 nan 0.000 0.458 196 I N 0.118 120.521 120.570 -0.279 0.000 2.439 196 I HA -0.143 4.027 4.170 0.000 0.000 0.251 196 I C 1.868 177.785 176.117 -0.334 0.000 1.139 196 I CA 1.356 62.472 61.300 -0.306 0.000 1.438 196 I CB -0.518 37.290 38.000 -0.320 0.000 1.085 196 I HN 0.072 nan 8.210 nan 0.000 0.427 197 T N 0.838 115.203 114.554 -0.314 0.000 2.746 197 T HA -0.222 4.128 4.350 0.000 0.000 0.267 197 T C 2.063 176.626 174.700 -0.227 0.000 1.039 197 T CA 1.729 63.644 62.100 -0.309 0.000 1.142 197 T CB -0.309 68.397 68.868 -0.270 0.000 0.866 197 T HN 0.364 nan 8.240 nan 0.000 0.444 198 R N 0.824 121.218 120.500 -0.177 0.000 2.073 198 R HA -0.049 4.291 4.340 0.000 0.000 0.234 198 R C 2.527 178.743 176.300 -0.141 0.000 1.134 198 R CA 1.435 57.455 56.100 -0.133 0.000 0.952 198 R CB -0.089 30.138 30.300 -0.123 0.000 0.850 198 R HN 0.271 nan 8.270 nan 0.000 0.433 199 R N -0.405 120.007 120.500 -0.145 0.000 2.152 199 R HA -0.057 4.283 4.340 0.000 0.000 0.232 199 R C 2.183 178.537 176.300 0.090 0.000 1.117 199 R CA 1.182 57.266 56.100 -0.026 0.000 0.981 199 R CB -0.019 30.289 30.300 0.012 0.000 0.870 199 R HN 0.121 nan 8.270 nan 0.000 0.451 200 V N 0.859 120.677 119.914 -0.161 0.000 2.446 200 V HA -0.160 3.960 4.120 0.000 0.000 0.244 200 V C 1.552 177.474 176.094 -0.287 0.000 1.039 200 V CA 1.607 63.755 62.300 -0.254 0.000 1.045 200 V CB -0.458 31.035 31.823 -0.551 0.000 0.681 200 V HN 0.394 nan 8.190 nan 0.000 0.459 201 N N 0.005 118.453 118.700 -0.420 0.000 2.149 201 N HA -0.195 4.545 4.740 0.000 0.000 0.188 201 N C 1.773 176.962 175.510 -0.535 0.000 1.019 201 N CA 0.824 53.400 53.050 -0.790 0.000 0.857 201 N CB -0.094 38.060 38.487 -0.555 0.000 0.997 201 N HN 0.242 nan 8.380 nan 0.000 0.426 202 K N 0.880 121.151 120.400 -0.216 0.000 2.360 202 K HA -0.050 4.270 4.320 0.000 0.000 0.201 202 K C 0.953 177.512 176.600 -0.069 0.000 1.046 202 K CA 0.899 57.131 56.287 -0.091 0.000 0.945 202 K CB 0.111 32.584 32.500 -0.045 0.000 0.750 202 K HN 0.281 nan 8.250 nan 0.000 0.464 203 Q N 0.268 120.029 119.800 -0.065 0.000 2.222 203 Q HA 0.023 4.363 4.340 0.000 0.000 0.206 203 Q C -0.271 175.694 176.000 -0.058 0.000 0.877 203 Q CA -0.181 55.616 55.803 -0.009 0.000 0.958 203 Q CB -0.221 28.613 28.738 0.161 0.000 1.075 203 Q HN 0.203 nan 8.270 nan 0.000 0.483 204 N N 0.602 119.199 118.700 -0.172 0.000 2.735 204 N HA -0.195 4.545 4.740 0.000 0.000 0.248 204 N C -1.316 174.027 175.510 -0.279 0.000 1.083 204 N CA 0.367 53.349 53.050 -0.114 0.000 0.703 204 N CB -1.146 37.433 38.487 0.154 0.000 1.005 204 N HN 0.321 nan 8.380 nan 0.000 0.550 205 I N -0.244 119.953 120.570 -0.621 0.000 2.389 205 I HA 0.259 4.429 4.170 0.000 0.000 0.288 205 I C 0.165 175.864 176.117 -0.697 0.000 0.999 205 I CA -0.627 60.432 61.300 -0.400 0.000 1.129 205 I CB 0.897 38.796 38.000 -0.169 0.000 1.288 205 I HN 0.176 nan 8.210 nan 0.000 0.444 206 W N 3.472 124.830 121.300 0.097 0.000 2.870 206 W HA 0.310 4.970 4.660 0.001 0.000 0.358 206 W C 0.266 176.920 176.519 0.225 0.000 1.043 206 W CA -0.202 57.228 57.345 0.143 0.000 1.692 206 W CB 0.366 29.900 29.460 0.123 0.000 1.100 206 W HN 0.317 nan 8.180 nan 0.000 0.557 207 Q N 0.777 120.773 119.800 0.327 0.000 2.399 207 Q HA 0.820 5.160 4.340 0.000 0.000 0.276 207 Q C -0.635 175.535 176.000 0.283 0.000 1.098 207 Q CA -0.627 55.399 55.803 0.373 0.000 0.827 207 Q CB 2.370 31.319 28.738 0.351 0.000 1.386 207 Q HN -0.012 nan 8.270 nan 0.000 0.443 208 A N 1.048 124.068 122.820 0.333 0.000 2.547 208 A HA 0.737 5.057 4.320 0.000 0.000 0.297 208 A C -2.050 175.691 177.584 0.261 0.000 1.056 208 A CA -0.534 51.633 52.037 0.217 0.000 0.688 208 A CB 1.181 20.219 19.000 0.063 0.000 1.282 208 A HN 0.540 nan 8.150 nan 0.000 0.400 209 L N 2.487 123.807 121.223 0.162 0.000 2.329 209 L HA 0.944 5.284 4.340 0.000 0.000 0.279 209 L C -0.921 176.072 176.870 0.206 0.000 1.014 209 L CA -0.325 54.553 54.840 0.064 0.000 0.814 209 L CB 1.263 43.238 42.059 -0.141 0.000 1.257 209 L HN 0.956 nan 8.230 nan 0.000 0.424 210 Y N 0.588 120.907 120.300 0.032 0.000 2.713 210 Y HA 0.809 5.359 4.550 -0.000 0.000 0.335 210 Y C -0.900 175.041 175.900 0.069 0.000 1.222 210 Y CA -0.582 57.528 58.100 0.017 0.000 1.061 210 Y CB 0.987 39.441 38.460 -0.011 0.000 1.314 210 Y HN 0.709 nan 8.280 nan 0.000 0.453 211 T N -0.975 113.651 114.554 0.120 0.000 2.907 211 T HA 0.978 5.328 4.350 0.000 0.000 0.290 211 T C -0.171 174.626 174.700 0.163 0.000 1.066 211 T CA -0.366 61.712 62.100 -0.036 0.000 1.012 211 T CB 1.677 70.360 68.868 -0.308 0.000 1.184 211 T HN 1.879 nan 8.240 nan 0.000 0.522 212 G N -0.941 107.955 108.800 0.160 0.000 2.342 212 G HA2 0.592 4.552 3.960 0.000 0.000 0.297 212 G HA3 0.592 4.552 3.960 0.000 0.000 0.297 212 G C -0.176 174.845 174.900 0.203 0.000 1.313 212 G CA -0.334 44.883 45.100 0.194 0.000 0.830 212 G HN 0.985 nan 8.290 nan 0.000 0.506 213 G N -0.823 108.079 108.800 0.170 0.000 2.611 213 G HA2 0.471 4.431 3.960 0.000 0.000 0.273 213 G HA3 0.471 4.431 3.960 0.000 0.000 0.273 213 G C 1.063 176.079 174.900 0.195 0.000 1.305 213 G CA 0.793 45.994 45.100 0.168 0.000 1.010 213 G HN 1.671 nan 8.290 nan 0.000 0.509 214 S N -0.339 115.452 115.700 0.150 0.000 3.122 214 S HA 0.134 4.604 4.470 0.000 0.000 0.249 214 S C 1.294 175.968 174.600 0.123 0.000 1.334 214 S CA -0.093 58.190 58.200 0.138 0.000 1.251 214 S CB -0.867 62.369 63.200 0.061 0.000 1.034 214 S HN 0.537 nan 8.310 nan 0.000 0.478 215 I N -1.906 118.743 120.570 0.132 0.000 2.726 215 I HA 0.215 4.385 4.170 0.000 0.000 0.243 215 I C 0.476 176.630 176.117 0.061 0.000 1.082 215 I CA -0.495 60.850 61.300 0.074 0.000 1.447 215 I CB -0.544 37.482 38.000 0.043 0.000 1.250 215 I HN 0.207 nan 8.210 nan 0.000 0.453 216 L N 2.762 123.988 121.223 0.004 0.000 2.492 216 L HA 0.191 4.531 4.340 0.000 0.000 0.280 216 L C -2.043 174.892 176.870 0.108 0.000 1.240 216 L CA -0.932 53.860 54.840 -0.079 0.000 0.831 216 L CB -1.312 40.425 42.059 -0.537 0.000 1.100 216 L HN 0.182 nan 8.230 nan 0.000 0.505 217 P HA 0.111 nan 4.420 nan 0.000 0.282 217 P C -0.527 176.898 177.300 0.208 0.000 1.249 217 P CA -0.133 63.049 63.100 0.137 0.000 0.806 217 P CB 0.743 32.489 31.700 0.078 0.000 0.984 218 T N 0.286 114.932 114.554 0.154 0.000 2.348 218 T HA -0.098 4.252 4.350 0.000 0.000 0.523 218 T C -1.988 172.791 174.700 0.131 0.000 0.831 218 T CA -0.625 61.542 62.100 0.113 0.000 2.766 218 T CB -2.039 66.874 68.868 0.075 0.000 1.696 218 T HN 0.485 nan 8.240 nan 0.000 0.448 219 P HA 0.406 nan 4.420 nan 0.000 0.279 219 P C 1.187 178.373 177.300 -0.190 0.000 1.276 219 P CA -0.983 61.922 63.100 -0.324 0.000 0.801 219 P CB 0.936 32.267 31.700 -0.615 0.000 1.127 220 L N -0.630 120.451 121.223 -0.237 0.000 2.056 220 L HA 0.038 4.378 4.340 0.000 0.000 0.207 220 L C 1.292 178.094 176.870 -0.113 0.000 1.078 220 L CA 2.273 57.035 54.840 -0.130 0.000 0.749 220 L CB -0.539 41.434 42.059 -0.143 0.000 0.901 220 L HN 0.699 nan 8.230 nan 0.000 0.433 221 T N -3.392 111.085 114.554 -0.129 0.000 2.636 221 T HA 0.262 4.612 4.350 0.000 0.000 0.298 221 T C -1.255 173.435 174.700 -0.018 0.000 1.849 221 T CA -0.420 61.632 62.100 -0.080 0.000 0.963 221 T CB 0.705 69.515 68.868 -0.097 0.000 1.907 221 T HN -0.093 nan 8.240 nan 0.000 0.496 222 T N 1.504 116.070 114.554 0.019 0.000 2.824 222 T HA 0.685 5.035 4.350 0.000 0.000 0.282 222 T C -0.686 174.104 174.700 0.150 0.000 0.993 222 T CA -0.400 61.757 62.100 0.096 0.000 0.967 222 T CB 0.740 69.634 68.868 0.043 0.000 0.960 222 T HN 0.806 nan 8.240 nan 0.000 0.441 223 C N 2.102 121.539 119.300 0.227 0.000 2.667 223 C HA 0.765 5.225 4.460 0.000 0.000 0.323 223 C C 0.295 175.369 174.990 0.140 0.000 1.214 223 C CA -1.007 58.103 59.018 0.154 0.000 1.721 223 C CB 1.665 29.487 27.740 0.136 0.000 2.275 223 C HN 0.926 nan 8.230 nan 0.000 0.491 224 R N 0.288 120.793 120.500 0.007 0.000 2.664 224 R HA 0.531 4.871 4.340 0.000 0.000 0.286 224 R C -1.489 174.656 176.300 -0.258 0.000 0.967 224 R CA -0.363 55.617 56.100 -0.200 0.000 0.933 224 R CB 0.801 30.948 30.300 -0.255 0.000 1.146 224 R HN 0.746 nan 8.270 nan 0.000 0.468 225 Y N 1.538 121.707 120.300 -0.218 0.000 2.326 225 Y HA 0.125 4.675 4.550 -0.000 0.000 0.333 225 Y C 0.334 176.031 175.900 -0.338 0.000 1.240 225 Y CA 0.515 58.489 58.100 -0.210 0.000 1.365 225 Y CB 1.011 39.381 38.460 -0.151 0.000 1.289 225 Y HN 0.314 nan 8.280 nan 0.000 0.548 226 Q N 2.611 122.269 119.800 -0.236 0.000 2.397 226 Q HA 0.390 4.730 4.340 0.000 0.000 0.275 226 Q C -1.314 174.520 176.000 -0.278 0.000 1.090 226 Q CA -0.781 54.928 55.803 -0.157 0.000 0.809 226 Q CB 2.540 31.314 28.738 0.061 0.000 1.362 226 Q HN 0.721 nan 8.270 nan 0.000 0.431 227 H N 1.148 120.372 119.070 0.257 0.000 2.679 227 H HA 0.455 5.011 4.556 0.000 0.000 0.360 227 H C -0.587 174.679 175.328 -0.103 0.000 1.105 227 H CA -0.655 55.460 56.048 0.110 0.000 1.196 227 H CB 2.343 32.193 29.762 0.146 0.000 1.636 227 H HN 0.189 nan 8.280 nan 0.000 0.531 228 R N 3.108 123.449 120.500 -0.265 0.000 2.371 228 R HA 0.320 4.660 4.340 0.000 0.000 0.312 228 R C -3.032 173.011 176.300 -0.429 0.000 0.980 228 R CA -2.185 53.563 56.100 -0.587 0.000 0.867 228 R CB 1.026 30.568 30.300 -1.263 0.000 1.163 228 R HN 0.397 nan 8.270 nan 0.000 0.492 229 P HA 0.065 nan 4.420 nan 0.000 0.268 229 P C 0.524 177.600 177.300 -0.373 0.000 1.204 229 P CA -0.120 62.690 63.100 -0.483 0.000 0.768 229 P CB 0.816 32.109 31.700 -0.678 0.000 0.842 230 I N 1.348 121.772 120.570 -0.243 0.000 3.136 230 I HA 0.097 4.267 4.170 0.000 0.000 0.262 230 I C 0.717 176.783 176.117 -0.084 0.000 1.132 230 I CA 1.199 62.406 61.300 -0.156 0.000 1.450 230 I CB -0.638 37.274 38.000 -0.148 0.000 1.315 230 I HN 0.325 nan 8.210 nan 0.000 0.460 231 N N 0.579 119.216 118.700 -0.106 0.000 2.898 231 N HA 0.016 4.756 4.740 0.000 0.000 0.245 231 N C 0.498 175.988 175.510 -0.033 0.000 1.185 231 N CA -0.494 52.524 53.050 -0.054 0.000 0.879 231 N CB 0.211 38.634 38.487 -0.107 0.000 1.157 231 N HN 0.175 nan 8.380 nan 0.000 0.503 232 W N 3.140 124.381 121.300 -0.099 0.000 2.338 232 W HA -0.173 4.487 4.660 0.000 0.000 0.304 232 W C 1.724 178.247 176.519 0.007 0.000 1.212 232 W CA 1.491 58.804 57.345 -0.054 0.000 1.264 232 W CB -0.087 29.408 29.460 0.059 0.000 1.142 232 W HN 0.355 nan 8.180 nan 0.000 0.512 233 S N 0.080 115.891 115.700 0.185 0.000 2.374 233 S HA -0.308 4.162 4.470 0.000 0.000 0.227 233 S C 1.804 176.344 174.600 -0.100 0.000 1.037 233 S CA 1.892 60.130 58.200 0.064 0.000 1.024 233 S CB -0.566 62.713 63.200 0.131 0.000 0.861 233 S HN 0.354 nan 8.310 nan 0.000 0.456 234 K N 0.910 121.228 120.400 -0.135 0.000 2.097 234 K HA 0.037 4.357 4.320 0.000 0.000 0.205 234 K C 1.952 178.408 176.600 -0.240 0.000 1.050 234 K CA 0.818 56.985 56.287 -0.200 0.000 0.938 234 K CB -0.183 32.127 32.500 -0.316 0.000 0.718 234 K HN 0.297 nan 8.250 nan 0.000 0.442 235 L N 0.032 121.045 121.223 -0.350 0.000 2.083 235 L HA -0.205 4.135 4.340 0.000 0.000 0.209 235 L C 2.774 179.427 176.870 -0.362 0.000 1.083 235 L CA 1.234 55.855 54.840 -0.364 0.000 0.752 235 L CB -0.761 41.032 42.059 -0.442 0.000 0.899 235 L HN 0.423 nan 8.230 nan 0.000 0.433 236 H N 0.520 119.164 119.070 -0.709 0.000 2.357 236 H HA -0.159 4.397 4.556 0.000 0.000 0.301 236 H C 1.619 176.778 175.328 -0.282 0.000 1.082 236 H CA 1.672 57.324 56.048 -0.659 0.000 1.342 236 H CB 0.236 29.381 29.762 -1.029 0.000 1.389 236 H HN 0.324 nan 8.280 nan 0.000 0.511 237 D N 0.569 120.899 120.400 -0.116 0.000 2.123 237 D HA -0.138 4.502 4.640 0.000 0.000 0.196 237 D C 2.103 178.378 176.300 -0.042 0.000 0.992 237 D CA 1.729 55.715 54.000 -0.023 0.000 0.833 237 D CB -0.195 40.680 40.800 0.125 0.000 0.954 237 D HN 0.443 nan 8.370 nan 0.000 0.455 238 V N -2.983 116.937 119.914 0.009 0.000 3.623 238 V HA 0.420 4.540 4.120 0.000 0.000 0.271 238 V C 1.419 177.539 176.094 0.044 0.000 1.248 238 V CA 0.677 63.021 62.300 0.074 0.000 1.156 238 V CB -0.149 31.815 31.823 0.235 0.000 0.870 238 V HN 0.247 nan 8.190 nan 0.000 0.453 239 G N -0.191 108.553 108.800 -0.093 0.000 2.143 239 G HA2 -0.370 3.590 3.960 0.000 0.000 0.249 239 G HA3 -0.370 3.590 3.960 0.000 0.000 0.249 239 G C 0.344 175.194 174.900 -0.083 0.000 0.981 239 G CA 0.530 45.529 45.100 -0.168 0.000 0.665 239 G HN 0.610 nan 8.290 nan 0.000 0.528 240 F N 2.208 122.095 119.950 -0.106 0.000 2.146 240 F HA 0.242 4.770 4.527 0.000 0.000 0.298 240 F C 1.665 177.274 175.800 -0.319 0.000 1.096 240 F CA 2.068 59.966 58.000 -0.170 0.000 1.275 240 F CB 0.129 38.927 39.000 -0.336 0.000 1.008 240 F HN 0.531 nan 8.300 nan 0.000 0.480 241 S N -1.504 114.036 115.700 -0.267 0.000 2.599 241 S HA 0.555 5.025 4.470 0.000 0.000 0.287 241 S C -1.420 172.944 174.600 -0.392 0.000 1.105 241 S CA -0.775 57.268 58.200 -0.263 0.000 0.899 241 S CB 1.829 65.047 63.200 0.030 0.000 1.100 241 S HN 0.222 nan 8.310 nan 0.000 0.482 242 H N 0.126 119.292 119.070 0.160 0.000 2.573 242 H HA 0.605 5.161 4.556 0.000 0.000 0.351 242 H C -0.656 174.947 175.328 0.459 0.000 1.163 242 H CA -0.830 55.355 56.048 0.229 0.000 1.205 242 H CB 1.032 30.867 29.762 0.122 0.000 1.605 242 H HN 0.561 nan 8.280 nan 0.000 0.525 243 L N 3.928 125.543 121.223 0.652 0.000 2.369 243 L HA 0.310 4.650 4.340 0.000 0.000 0.279 243 L C -2.307 174.744 176.870 0.302 0.000 1.108 243 L CA -1.425 53.736 54.840 0.534 0.000 0.852 243 L CB -0.080 42.247 42.059 0.446 0.000 1.169 243 L HN 0.514 nan 8.230 nan 0.000 0.452 244 P HA 0.264 nan 4.420 nan 0.000 0.272 244 P C -2.550 174.798 177.300 0.081 0.000 1.230 244 P CA -0.876 62.300 63.100 0.126 0.000 0.788 244 P CB -0.101 31.647 31.700 0.080 0.000 0.949 245 P HA 0.017 nan 4.420 nan 0.000 0.271 245 P C -0.168 177.143 177.300 0.019 0.000 1.233 245 P CA 0.118 63.243 63.100 0.041 0.000 0.789 245 P CB 0.023 31.742 31.700 0.032 0.000 0.951 246 N N -0.164 118.543 118.700 0.011 0.000 2.699 246 N HA -0.251 4.489 4.740 0.000 0.000 0.256 246 N C -1.020 174.476 175.510 -0.022 0.000 0.993 246 N CA 0.954 54.001 53.050 -0.005 0.000 0.759 246 N CB -1.513 36.969 38.487 -0.008 0.000 0.906 246 N HN 0.453 nan 8.380 nan 0.000 0.541 247 Q N -0.484 119.301 119.800 -0.025 0.000 2.391 247 Q HA 0.465 4.806 4.340 0.000 0.000 0.279 247 Q C -0.289 175.675 176.000 -0.060 0.000 1.028 247 Q CA -0.313 55.453 55.803 -0.062 0.000 0.836 247 Q CB 2.133 30.824 28.738 -0.079 0.000 1.414 247 Q HN 0.539 nan 8.270 nan 0.000 0.397 248 T N -2.496 112.000 114.554 -0.097 0.000 2.940 248 T HA 0.489 4.839 4.350 0.000 0.000 0.288 248 T C 0.829 175.442 174.700 -0.144 0.000 1.033 248 T CA -0.713 61.338 62.100 -0.082 0.000 1.033 248 T CB 1.610 70.442 68.868 -0.061 0.000 1.079 248 T HN 0.463 nan 8.240 nan 0.000 0.496 249 K N 0.538 120.887 120.400 -0.087 0.000 2.152 249 K HA -0.110 4.210 4.320 0.000 0.000 0.206 249 K C 2.452 178.991 176.600 -0.102 0.000 1.048 249 K CA 1.380 57.629 56.287 -0.062 0.000 0.933 249 K CB -0.313 32.222 32.500 0.058 0.000 0.721 249 K HN 0.590 nan 8.250 nan 0.000 0.447 250 S N 0.688 116.340 115.700 -0.081 0.000 2.368 250 S HA -0.133 4.337 4.470 0.000 0.000 0.224 250 S C 2.031 176.553 174.600 -0.130 0.000 1.029 250 S CA 1.751 59.906 58.200 -0.074 0.000 0.988 250 S CB -0.198 62.971 63.200 -0.051 0.000 0.838 250 S HN 0.440 nan 8.310 nan 0.000 0.462 251 S N 0.797 116.396 115.700 -0.168 0.000 2.428 251 S HA 0.006 4.476 4.470 0.000 0.000 0.230 251 S C 1.931 176.342 174.600 -0.315 0.000 1.014 251 S CA 0.800 58.879 58.200 -0.202 0.000 0.957 251 S CB -0.392 62.701 63.200 -0.177 0.000 0.784 251 S HN 0.366 nan 8.310 nan 0.000 0.499 252 M N 1.567 120.892 119.600 -0.458 0.000 2.123 252 M HA 0.082 4.562 4.480 0.000 0.000 0.263 252 M C 2.339 178.348 176.300 -0.485 0.000 1.069 252 M CA 0.888 55.742 55.300 -0.743 0.000 1.133 252 M CB -1.618 30.022 32.600 -1.599 0.000 1.356 252 M HN 0.256 nan 8.290 nan 0.000 0.415 253 V N 0.797 120.553 119.914 -0.264 0.000 2.233 253 V HA -0.272 3.848 4.120 0.000 0.000 0.247 253 V C 2.702 178.765 176.094 -0.053 0.000 1.050 253 V CA 2.097 64.386 62.300 -0.019 0.000 1.010 253 V CB -1.544 30.302 31.823 0.039 0.000 0.637 253 V HN 0.503 nan 8.190 nan 0.000 0.444 254 A N -0.867 121.890 122.820 -0.105 0.000 1.986 254 A HA -0.268 4.052 4.320 0.000 0.000 0.220 254 A C 2.514 180.009 177.584 -0.148 0.000 1.171 254 A CA 2.333 54.308 52.037 -0.103 0.000 0.640 254 A CB -0.780 18.157 19.000 -0.106 0.000 0.811 254 A HN 0.487 nan 8.150 nan 0.000 0.451 255 S N -2.373 113.172 115.700 -0.259 0.000 2.447 255 S HA -0.064 4.406 4.470 0.000 0.000 0.233 255 S C 1.400 175.756 174.600 -0.407 0.000 1.006 255 S CA 1.014 58.983 58.200 -0.386 0.000 0.957 255 S CB -0.359 62.489 63.200 -0.587 0.000 0.773 255 S HN 0.705 nan 8.310 nan 0.000 0.507 256 Y N 1.450 121.676 120.300 -0.123 0.000 2.467 256 Y HA 0.189 4.739 4.550 0.000 0.000 0.250 256 Y C 1.216 177.069 175.900 -0.079 0.000 1.155 256 Y CA -0.218 57.826 58.100 -0.093 0.000 1.249 256 Y CB 0.203 38.626 38.460 -0.061 0.000 1.146 256 Y HN 0.231 nan 8.280 nan 0.000 0.524 257 T N 0.357 114.942 114.554 0.052 0.000 2.932 257 T HA 0.364 4.714 4.350 0.000 0.000 0.312 257 T C -0.357 174.333 174.700 -0.016 0.000 1.071 257 T CA -0.026 62.081 62.100 0.012 0.000 1.128 257 T CB 1.058 69.919 68.868 -0.012 0.000 0.984 257 T HN 0.115 nan 8.240 nan 0.000 0.549 258 L N 2.133 123.336 121.223 -0.033 0.000 2.327 258 L HA 0.564 4.904 4.340 0.000 0.000 0.258 258 L C -2.245 174.592 176.870 -0.055 0.000 1.024 258 L CA -2.870 51.937 54.840 -0.054 0.000 0.825 258 L CB 2.123 44.133 42.059 -0.081 0.000 1.386 258 L HN 0.484 nan 8.230 nan 0.000 0.417 259 P HA 0.134 nan 4.420 nan 0.000 0.271 259 P C -0.419 176.847 177.300 -0.058 0.000 1.244 259 P CA -0.239 62.830 63.100 -0.052 0.000 0.793 259 P CB 0.499 32.168 31.700 -0.051 0.000 0.984 260 N N -0.038 118.632 118.700 -0.050 0.000 2.299 260 N HA 0.071 4.811 4.740 0.000 0.000 0.187 260 N C -0.419 175.059 175.510 -0.053 0.000 1.099 260 N CA 0.549 53.567 53.050 -0.054 0.000 0.867 260 N CB -0.082 38.378 38.487 -0.045 0.000 0.974 260 N HN 0.370 nan 8.380 nan 0.000 0.477 261 N N 0.624 119.296 118.700 -0.047 0.000 2.249 261 N HA 0.362 5.102 4.740 0.000 0.000 0.296 261 N C -2.805 172.680 175.510 -0.041 0.000 1.051 261 N CA -1.039 51.988 53.050 -0.039 0.000 0.815 261 N CB 2.395 40.867 38.487 -0.026 0.000 1.487 261 N HN -0.146 nan 8.380 nan 0.000 0.475 262 P HA 0.152 nan 4.420 nan 0.000 0.269 262 P C 0.411 177.698 177.300 -0.021 0.000 1.209 262 P CA -0.059 63.020 63.100 -0.036 0.000 0.776 262 P CB 1.237 32.922 31.700 -0.025 0.000 0.876 263 K N 1.405 121.791 120.400 -0.023 0.000 2.029 263 K HA 0.130 4.450 4.320 0.000 0.000 0.205 263 K C 0.398 176.999 176.600 0.003 0.000 1.042 263 K CA 0.558 56.837 56.287 -0.013 0.000 0.949 263 K CB -0.644 31.843 32.500 -0.021 0.000 0.740 263 K HN 0.328 nan 8.250 nan 0.000 0.442 264 L N 3.115 124.346 121.223 0.013 0.000 2.667 264 L HA -0.089 4.251 4.340 0.000 0.000 0.278 264 L C -0.032 176.857 176.870 0.033 0.000 1.217 264 L CA 0.090 54.949 54.840 0.030 0.000 0.935 264 L CB 0.019 42.109 42.059 0.053 0.000 1.193 264 L HN 0.117 nan 8.230 nan 0.000 0.493 265 K N 3.318 123.736 120.400 0.031 0.000 2.339 265 K HA 0.328 4.648 4.320 0.000 0.000 0.286 265 K C 0.995 177.618 176.600 0.038 0.000 1.050 265 K CA 0.495 56.800 56.287 0.030 0.000 0.956 265 K CB 1.092 33.607 32.500 0.025 0.000 0.990 265 K HN 0.877 nan 8.250 nan 0.000 0.475 266 G N 1.348 110.171 108.800 0.039 0.000 2.218 266 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 266 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 266 G C -0.171 174.760 174.900 0.053 0.000 0.994 266 G CA -0.235 44.891 45.100 0.043 0.000 0.637 266 G HN 0.475 nan 8.290 nan 0.000 0.505 267 L N 2.418 123.676 121.223 0.059 0.000 2.462 267 L HA 0.676 5.016 4.340 0.000 0.000 0.272 267 L C 0.729 177.658 176.870 0.098 0.000 1.166 267 L CA 0.347 55.231 54.840 0.073 0.000 0.880 267 L CB 0.156 42.254 42.059 0.066 0.000 1.142 267 L HN 0.575 nan 8.230 nan 0.000 0.473 268 R N 3.163 123.740 120.500 0.128 0.000 2.710 268 R HA 0.657 4.997 4.340 0.000 0.000 0.270 268 R C -2.912 173.469 176.300 0.135 0.000 1.021 268 R CA -2.022 54.159 56.100 0.135 0.000 0.889 268 R CB 0.398 30.737 30.300 0.064 0.000 1.243 268 R HN 0.249 nan 8.270 nan 0.000 0.464 269 P HA -0.008 nan 4.420 nan 0.000 0.269 269 P C -0.527 176.678 177.300 -0.159 0.000 1.209 269 P CA -0.247 62.724 63.100 -0.215 0.000 0.776 269 P CB 0.578 32.170 31.700 -0.180 0.000 0.876 270 M N 2.355 121.820 119.600 -0.225 0.000 2.241 270 M HA 0.264 4.744 4.480 0.000 0.000 0.335 270 M C 0.023 176.252 176.300 -0.118 0.000 1.122 270 M CA 0.511 55.733 55.300 -0.130 0.000 1.164 270 M CB 0.523 33.051 32.600 -0.120 0.000 1.459 270 M HN 0.446 nan 8.290 nan 0.000 0.461 271 T N 0.303 114.809 114.554 -0.079 0.000 2.907 271 T HA 0.530 4.880 4.350 0.000 0.000 0.290 271 T C 0.887 175.555 174.700 -0.053 0.000 1.066 271 T CA -0.436 61.625 62.100 -0.066 0.000 1.012 271 T CB 1.393 70.233 68.868 -0.046 0.000 1.184 271 T HN 0.744 nan 8.240 nan 0.000 0.522 272 G N 0.553 109.327 108.800 -0.044 0.000 2.485 272 G HA2 -0.200 3.760 3.960 0.000 0.000 0.221 272 G HA3 -0.200 3.760 3.960 0.000 0.000 0.221 272 G C 1.185 176.076 174.900 -0.015 0.000 1.115 272 G CA 0.962 46.045 45.100 -0.028 0.000 0.751 272 G HN 0.952 nan 8.290 nan 0.000 0.567 273 K N 0.008 120.397 120.400 -0.017 0.000 2.487 273 K HA 0.124 4.444 4.320 0.000 0.000 0.192 273 K C 0.751 177.343 176.600 -0.013 0.000 1.027 273 K CA 0.831 57.111 56.287 -0.011 0.000 1.054 273 K CB 0.288 32.782 32.500 -0.010 0.000 0.824 273 K HN 0.070 nan 8.250 nan 0.000 0.510 274 D N 1.286 121.674 120.400 -0.020 0.000 2.327 274 D HA -0.028 4.612 4.640 0.000 0.000 0.205 274 D C 1.952 178.240 176.300 -0.021 0.000 0.989 274 D CA 0.309 54.294 54.000 -0.025 0.000 0.873 274 D CB 0.086 40.864 40.800 -0.036 0.000 0.955 274 D HN -0.032 nan 8.370 nan 0.000 0.515 275 V N 1.459 121.376 119.914 0.005 0.000 2.226 275 V HA -0.352 3.768 4.120 0.000 0.000 0.254 275 V C 2.680 178.781 176.094 0.012 0.000 1.065 275 V CA 2.405 64.750 62.300 0.074 0.000 1.039 275 V CB -0.955 30.921 31.823 0.088 0.000 0.653 275 V HN 0.255 nan 8.190 nan 0.000 0.450 276 S N -0.955 114.733 115.700 -0.020 0.000 2.374 276 S HA -0.252 4.218 4.470 0.000 0.000 0.227 276 S C 1.968 176.505 174.600 -0.105 0.000 1.037 276 S CA 2.526 60.688 58.200 -0.063 0.000 1.024 276 S CB -0.480 62.703 63.200 -0.028 0.000 0.861 276 S HN 0.758 nan 8.310 nan 0.000 0.456 277 T N 1.377 115.884 114.554 -0.078 0.000 2.812 277 T HA 0.025 4.375 4.350 0.000 0.000 0.264 277 T C 1.860 176.482 174.700 -0.130 0.000 1.042 277 T CA 1.321 63.374 62.100 -0.079 0.000 1.140 277 T CB -0.400 68.442 68.868 -0.042 0.000 0.870 277 T HN 0.293 nan 8.240 nan 0.000 0.445 278 V N 1.598 121.418 119.914 -0.156 0.000 2.515 278 V HA -0.071 4.049 4.120 0.000 0.000 0.250 278 V C 2.366 178.193 176.094 -0.444 0.000 1.058 278 V CA 0.995 63.140 62.300 -0.259 0.000 1.064 278 V CB -0.663 30.989 31.823 -0.285 0.000 0.675 278 V HN 0.294 nan 8.190 nan 0.000 0.461 279 L N 0.181 121.046 121.223 -0.597 0.000 2.046 279 L HA -0.110 4.230 4.340 0.000 0.000 0.208 279 L C 2.528 178.945 176.870 -0.755 0.000 1.077 279 L CA 2.034 56.244 54.840 -1.049 0.000 0.747 279 L CB -0.700 40.743 42.059 -1.026 0.000 0.896 279 L HN 0.267 nan 8.230 nan 0.000 0.432 280 S N -0.551 114.917 115.700 -0.386 0.000 2.382 280 S HA -0.170 4.300 4.470 0.000 0.000 0.228 280 S C 1.801 176.360 174.600 -0.068 0.000 1.027 280 S CA 1.483 59.591 58.200 -0.153 0.000 0.991 280 S CB -0.540 62.626 63.200 -0.057 0.000 0.823 280 S HN 0.455 nan 8.310 nan 0.000 0.469 281 L N 1.626 122.797 121.223 -0.087 0.000 2.017 281 L HA -0.008 4.332 4.340 0.000 0.000 0.208 281 L C 2.089 178.996 176.870 0.061 0.000 1.073 281 L CA 1.502 56.355 54.840 0.023 0.000 0.745 281 L CB -0.786 41.289 42.059 0.026 0.000 0.894 281 L HN 0.275 nan 8.230 nan 0.000 0.432 282 L N -1.349 119.846 121.223 -0.045 0.000 2.012 282 L HA -0.244 4.096 4.340 0.000 0.000 0.210 282 L C 2.377 179.342 176.870 0.158 0.000 1.073 282 L CA 1.842 56.721 54.840 0.065 0.000 0.748 282 L CB -0.992 41.015 42.059 -0.087 0.000 0.891 282 L HN 0.304 nan 8.230 nan 0.000 0.431 283 Y N 0.442 120.726 120.300 -0.026 0.000 2.165 283 Y HA -0.284 4.266 4.550 0.000 0.000 0.286 283 Y C 2.739 178.620 175.900 -0.031 0.000 1.155 283 Y CA 1.642 59.726 58.100 -0.026 0.000 1.164 283 Y CB -0.953 37.479 38.460 -0.046 0.000 0.978 283 Y HN 0.341 nan 8.280 nan 0.000 0.513 284 K N -0.871 119.628 120.400 0.164 0.000 2.057 284 K HA -0.246 4.074 4.320 0.000 0.000 0.206 284 K C 2.181 178.717 176.600 -0.107 0.000 1.050 284 K CA 1.464 57.802 56.287 0.086 0.000 0.935 284 K CB -0.544 32.060 32.500 0.174 0.000 0.715 284 K HN 0.310 nan 8.250 nan 0.000 0.439 285 Y N 1.538 121.682 120.300 -0.259 0.000 2.263 285 Y HA -0.108 4.442 4.550 0.000 0.000 0.292 285 Y C 1.886 177.462 175.900 -0.539 0.000 1.130 285 Y CA 1.492 59.237 58.100 -0.592 0.000 1.179 285 Y CB 0.090 38.398 38.460 -0.254 0.000 0.998 285 Y HN 0.157 nan 8.280 nan 0.000 0.532 286 Q N -0.143 119.529 119.800 -0.213 0.000 2.437 286 Q HA -0.206 4.134 4.340 0.000 0.000 0.210 286 Q C 1.791 177.567 176.000 -0.373 0.000 0.972 286 Q CA 1.119 56.795 55.803 -0.212 0.000 0.903 286 Q CB -0.054 28.776 28.738 0.155 0.000 0.967 286 Q HN 0.435 nan 8.270 nan 0.000 0.486 287 E N 1.511 121.491 120.200 -0.367 0.000 2.187 287 E HA -0.240 4.110 4.350 0.000 0.000 0.199 287 E C 1.811 178.201 176.600 -0.350 0.000 1.004 287 E CA 1.453 57.683 56.400 -0.283 0.000 0.813 287 E CB -0.033 29.523 29.700 -0.239 0.000 0.736 287 E HN 0.359 nan 8.360 nan 0.000 0.468 288 R N -0.310 119.806 120.500 -0.639 0.000 2.235 288 R HA -0.041 4.299 4.340 0.000 0.000 0.213 288 R C 0.281 176.324 176.300 -0.429 0.000 1.059 288 R CA 0.377 56.118 56.100 -0.598 0.000 0.997 288 R CB -0.438 29.376 30.300 -0.809 0.000 0.884 288 R HN 0.118 nan 8.270 nan 0.000 0.462 289 F N 1.101 120.968 119.950 -0.138 0.000 2.380 289 F HA 0.190 4.717 4.527 -0.000 0.000 0.319 289 F C 1.133 176.904 175.800 -0.048 0.000 1.113 289 F CA -1.263 56.689 58.000 -0.080 0.000 1.056 289 F CB 0.814 39.772 39.000 -0.069 0.000 1.289 289 F HN -0.220 nan 8.300 nan 0.000 0.515 290 D N 0.350 120.858 120.400 0.180 0.000 2.216 290 D HA 0.104 4.744 4.640 0.000 0.000 0.208 290 D C -0.005 176.344 176.300 0.081 0.000 0.960 290 D CA 1.173 55.233 54.000 0.099 0.000 0.861 290 D CB 0.525 41.370 40.800 0.075 0.000 0.985 290 D HN 0.245 nan 8.370 nan 0.000 0.493 291 I N 1.454 122.060 120.570 0.060 0.000 2.439 291 I HA 0.268 4.438 4.170 0.000 0.000 0.285 291 I C -1.058 175.100 176.117 0.068 0.000 1.021 291 I CA -0.719 60.606 61.300 0.042 0.000 1.091 291 I CB 1.296 39.257 38.000 -0.065 0.000 1.242 291 I HN -0.256 nan 8.210 nan 0.000 0.439 292 V N 3.254 123.235 119.914 0.112 0.000 3.074 292 V HA 0.598 4.718 4.120 0.000 0.000 0.314 292 V C -0.811 175.334 176.094 0.085 0.000 1.117 292 V CA -0.763 61.610 62.300 0.123 0.000 1.014 292 V CB 1.694 33.605 31.823 0.147 0.000 1.057 292 V HN 0.848 nan 8.190 nan 0.000 0.438 293 Q N 1.085 120.890 119.800 0.008 0.000 2.230 293 Q HA 0.659 4.999 4.340 0.000 0.000 0.253 293 Q C -1.782 174.035 176.000 -0.306 0.000 0.919 293 Q CA -0.708 54.975 55.803 -0.201 0.000 0.908 293 Q CB 1.765 30.275 28.738 -0.380 0.000 1.245 293 Q HN 0.733 nan 8.270 nan 0.000 0.437 294 L N 3.623 124.639 121.223 -0.345 0.000 2.334 294 L HA 0.617 4.957 4.340 0.000 0.000 0.273 294 L C -1.217 175.524 176.870 -0.215 0.000 1.013 294 L CA -0.158 54.624 54.840 -0.097 0.000 0.816 294 L CB 1.529 43.545 42.059 -0.072 0.000 1.278 294 L HN 0.628 nan 8.230 nan 0.000 0.431 295 F N -1.087 119.016 119.950 0.255 0.000 2.599 295 F HA 0.681 5.209 4.527 0.000 0.000 0.311 295 F C 0.479 176.391 175.800 0.185 0.000 1.076 295 F CA -1.018 57.118 58.000 0.227 0.000 0.937 295 F CB 1.704 40.869 39.000 0.275 0.000 1.282 295 F HN 0.458 nan 8.300 nan 0.000 0.460 296 T N -2.910 111.873 114.554 0.381 0.000 2.902 296 T HA 0.310 4.660 4.350 0.000 0.000 0.280 296 T C 0.730 175.578 174.700 0.246 0.000 0.992 296 T CA -0.593 61.653 62.100 0.243 0.000 1.015 296 T CB 1.261 70.238 68.868 0.181 0.000 1.044 296 T HN 0.712 nan 8.240 nan 0.000 0.520 297 E N 0.031 120.326 120.200 0.159 0.000 2.160 297 E HA -0.185 4.165 4.350 0.000 0.000 0.195 297 E C 1.942 178.649 176.600 0.178 0.000 0.991 297 E CA 1.137 57.623 56.400 0.144 0.000 0.810 297 E CB 0.006 29.756 29.700 0.083 0.000 0.742 297 E HN 0.841 nan 8.360 nan 0.000 0.466 298 E N 0.832 121.128 120.200 0.159 0.000 2.152 298 E HA -0.210 4.140 4.350 0.000 0.000 0.192 298 E C 1.940 178.649 176.600 0.182 0.000 0.983 298 E CA 0.718 57.203 56.400 0.142 0.000 0.818 298 E CB 0.156 29.921 29.700 0.108 0.000 0.758 298 E HN 0.216 nan 8.360 nan 0.000 0.467 299 E N -0.531 119.823 120.200 0.257 0.000 2.072 299 E HA -0.164 4.186 4.350 0.000 0.000 0.190 299 E C 1.769 178.670 176.600 0.502 0.000 0.982 299 E CA 0.733 57.349 56.400 0.360 0.000 0.803 299 E CB -0.113 29.886 29.700 0.498 0.000 0.755 299 E HN 0.208 nan 8.360 nan 0.000 0.453 300 F N 1.914 122.005 119.950 0.235 0.000 2.186 300 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 300 F C 2.176 178.001 175.800 0.042 0.000 1.090 300 F CA 1.418 59.383 58.000 -0.057 0.000 1.307 300 F CB -0.108 38.702 39.000 -0.317 0.000 1.019 300 F HN -0.142 nan 8.300 nan 0.000 0.489 301 K N -0.768 119.699 120.400 0.111 0.000 2.032 301 K HA -0.308 4.012 4.320 0.000 0.000 0.209 301 K C 2.220 178.843 176.600 0.038 0.000 1.048 301 K CA 2.023 58.323 56.287 0.021 0.000 0.927 301 K CB -0.635 31.910 32.500 0.075 0.000 0.712 301 K HN 0.441 nan 8.250 nan 0.000 0.441 302 H N -1.009 118.053 119.070 -0.013 0.000 2.319 302 H HA -0.152 4.404 4.556 0.000 0.000 0.299 302 H C 1.680 177.046 175.328 0.063 0.000 1.092 302 H CA 2.580 58.585 56.048 -0.071 0.000 1.302 302 H CB -0.321 29.256 29.762 -0.308 0.000 1.373 302 H HN 0.327 nan 8.280 nan 0.000 0.497 303 W N -0.648 120.822 121.300 0.283 0.000 2.467 303 W HA -0.091 4.569 4.660 0.000 0.000 0.275 303 W C 1.898 178.642 176.519 0.375 0.000 1.239 303 W CA 0.083 57.672 57.345 0.406 0.000 1.266 303 W CB 0.184 29.901 29.460 0.429 0.000 1.112 303 W HN 0.266 nan 8.180 nan 0.000 0.576 304 M N -1.083 118.607 119.600 0.150 0.000 2.486 304 M HA 0.145 4.625 4.480 0.000 0.000 0.264 304 M C 1.491 177.766 176.300 -0.042 0.000 1.125 304 M CA 1.242 56.535 55.300 -0.012 0.000 1.144 304 M CB -0.744 31.602 32.600 -0.424 0.000 1.353 304 M HN 0.105 nan 8.290 nan 0.000 0.466 305 L N -1.525 119.660 121.223 -0.063 0.000 2.878 305 L HA 0.434 4.774 4.340 0.000 0.000 0.253 305 L C 0.981 177.768 176.870 -0.138 0.000 1.135 305 L CA 0.099 54.868 54.840 -0.119 0.000 0.943 305 L CB 0.321 42.317 42.059 -0.105 0.000 1.307 305 L HN 0.407 nan 8.230 nan 0.000 0.545 306 G N -0.126 108.611 108.800 -0.106 0.000 2.698 306 G HA2 -0.312 3.648 3.960 0.000 0.000 0.225 306 G HA3 -0.312 3.648 3.960 0.000 0.000 0.225 306 G C 0.293 175.190 174.900 -0.004 0.000 1.345 306 G CA 0.320 45.335 45.100 -0.142 0.000 0.871 306 G HN 0.307 nan 8.290 nan 0.000 0.540 307 H N 0.157 119.197 119.070 -0.051 0.000 2.352 307 H HA -0.035 4.521 4.556 0.000 0.000 0.299 307 H C 0.372 175.703 175.328 0.006 0.000 1.097 307 H CA 1.437 57.504 56.048 0.032 0.000 1.311 307 H CB 0.287 30.073 29.762 0.039 0.000 1.377 307 H HN 0.410 nan 8.280 nan 0.000 0.504 308 D N -0.195 120.173 120.400 -0.055 0.000 2.425 308 D HA -0.020 4.620 4.640 0.000 0.000 0.240 308 D C 0.624 176.873 176.300 -0.085 0.000 1.080 308 D CA -0.281 53.642 54.000 -0.129 0.000 0.836 308 D CB 1.376 42.082 40.800 -0.157 0.000 1.125 308 D HN 0.601 nan 8.370 nan 0.000 0.525 309 E N 2.475 122.633 120.200 -0.069 0.000 2.347 309 E HA -0.093 4.257 4.350 0.000 0.000 0.196 309 E C 0.317 176.874 176.600 -0.072 0.000 1.008 309 E CA 0.523 56.882 56.400 -0.067 0.000 0.852 309 E CB 0.196 29.868 29.700 -0.047 0.000 0.783 309 E HN 0.239 nan 8.360 nan 0.000 0.505 310 N N 0.957 119.616 118.700 -0.069 0.000 2.282 310 N HA 0.005 4.745 4.740 0.000 0.000 0.185 310 N C 0.473 175.946 175.510 -0.062 0.000 1.099 310 N CA 0.587 53.601 53.050 -0.060 0.000 0.878 310 N CB 0.864 39.321 38.487 -0.050 0.000 0.993 310 N HN 0.234 nan 8.380 nan 0.000 0.481 311 S N -0.198 115.458 115.700 -0.074 0.000 2.758 311 S HA 0.344 4.814 4.470 0.000 0.000 0.292 311 S C -0.434 174.117 174.600 -0.083 0.000 1.131 311 S CA -0.681 57.477 58.200 -0.070 0.000 0.997 311 S CB 1.757 64.914 63.200 -0.071 0.000 1.111 311 S HN -0.169 nan 8.310 nan 0.000 0.552 312 D N 1.647 122.003 120.400 -0.072 0.000 2.339 312 D HA 0.369 5.009 4.640 0.000 0.000 0.241 312 D C -0.574 175.653 176.300 -0.122 0.000 1.183 312 D CA 0.388 54.337 54.000 -0.085 0.000 0.859 312 D CB 1.182 41.955 40.800 -0.044 0.000 1.067 312 D HN 0.480 nan 8.370 nan 0.000 0.484 313 S N 2.742 118.331 115.700 -0.186 0.000 2.475 313 S HA 0.174 4.644 4.470 0.000 0.000 0.281 313 S C 0.770 175.200 174.600 -0.283 0.000 1.198 313 S CA -0.739 57.314 58.200 -0.246 0.000 1.063 313 S CB 0.351 63.351 63.200 -0.333 0.000 0.972 313 S HN 0.246 nan 8.310 nan 0.000 0.486 314 N N 3.864 122.425 118.700 -0.232 0.000 2.314 314 N HA 0.086 4.826 4.740 0.000 0.000 0.200 314 N C 0.722 176.092 175.510 -0.234 0.000 1.135 314 N CA 0.265 53.192 53.050 -0.206 0.000 0.835 314 N CB 0.611 39.040 38.487 -0.096 0.000 0.989 314 N HN 0.417 nan 8.380 nan 0.000 0.478 315 V N -0.788 118.900 119.914 -0.376 0.000 3.090 315 V HA 0.175 4.295 4.120 0.000 0.000 0.237 315 V C 0.504 176.246 176.094 -0.586 0.000 1.209 315 V CA 0.240 62.275 62.300 -0.442 0.000 1.209 315 V CB 1.095 32.535 31.823 -0.639 0.000 0.971 315 V HN -0.033 nan 8.190 nan 0.000 0.477 316 V N 1.663 121.112 119.914 -0.775 0.000 2.628 316 V HA 0.622 4.742 4.120 0.000 0.000 0.306 316 V C -1.226 174.595 176.094 -0.454 0.000 1.045 316 V CA -0.450 61.501 62.300 -0.581 0.000 0.905 316 V CB 1.853 33.294 31.823 -0.638 0.000 0.997 316 V HN 0.232 nan 8.190 nan 0.000 0.436 317 K N 4.007 124.147 120.400 -0.433 0.000 2.426 317 K HA 0.629 4.949 4.320 0.000 0.000 0.254 317 K C -1.129 175.244 176.600 -0.378 0.000 0.936 317 K CA -0.359 55.612 56.287 -0.526 0.000 0.801 317 K CB 1.995 34.060 32.500 -0.726 0.000 1.139 317 K HN 0.639 nan 8.250 nan 0.000 0.424 318 S N 1.939 117.381 115.700 -0.430 0.000 2.521 318 S HA 0.701 5.171 4.470 0.000 0.000 0.295 318 S C -1.373 172.893 174.600 -0.557 0.000 1.098 318 S CA -0.618 57.427 58.200 -0.258 0.000 0.999 318 S CB 0.793 63.940 63.200 -0.089 0.000 1.034 318 S HN 0.388 nan 8.310 nan 0.000 0.483 319 Y N 0.516 120.653 120.300 -0.272 0.000 2.553 319 Y HA 0.665 5.215 4.550 0.000 0.000 0.347 319 Y C -0.041 175.691 175.900 -0.280 0.000 1.019 319 Y CA -1.033 56.837 58.100 -0.384 0.000 1.032 319 Y CB 1.563 39.573 38.460 -0.751 0.000 1.284 319 Y HN 0.505 nan 8.280 nan 0.000 0.466 320 V N -0.939 118.981 119.914 0.009 0.000 3.074 320 V HA 0.926 5.046 4.120 0.000 0.000 0.314 320 V C -1.408 174.717 176.094 0.052 0.000 1.117 320 V CA -1.118 61.220 62.300 0.064 0.000 1.014 320 V CB 1.874 33.733 31.823 0.061 0.000 1.057 320 V HN 0.466 nan 8.190 nan 0.000 0.438 321 V N 2.710 122.671 119.914 0.078 0.000 2.443 321 V HA 0.538 4.658 4.120 0.000 0.000 0.293 321 V C -0.317 175.818 176.094 0.069 0.000 1.021 321 V CA -0.350 61.995 62.300 0.075 0.000 0.848 321 V CB 1.210 33.089 31.823 0.094 0.000 0.998 321 V HN 1.137 nan 8.190 nan 0.000 0.424 322 E N 2.394 122.627 120.200 0.054 0.000 2.195 322 E HA 0.605 4.955 4.350 0.000 0.000 0.271 322 E C -1.013 175.611 176.600 0.041 0.000 0.923 322 E CA -0.910 55.517 56.400 0.045 0.000 0.790 322 E CB 2.079 31.800 29.700 0.034 0.000 1.155 322 E HN 0.663 nan 8.360 nan 0.000 0.402 323 D N 2.285 122.708 120.400 0.039 0.000 2.376 323 D HA -0.058 4.582 4.640 0.000 0.000 0.268 323 D C 0.525 176.841 176.300 0.027 0.000 1.252 323 D CA -0.331 53.690 54.000 0.034 0.000 1.041 323 D CB 0.312 41.132 40.800 0.034 0.000 1.109 323 D HN 0.510 nan 8.370 nan 0.000 0.552 324 E N -1.028 119.186 120.200 0.024 0.000 2.204 324 E HA -0.109 4.241 4.350 0.000 0.000 0.195 324 E C 1.009 177.620 176.600 0.018 0.000 0.990 324 E CA 0.947 57.359 56.400 0.020 0.000 0.821 324 E CB -0.354 29.356 29.700 0.017 0.000 0.750 324 E HN 0.329 nan 8.360 nan 0.000 0.477 325 N N -0.114 118.597 118.700 0.018 0.000 2.322 325 N HA 0.064 4.804 4.740 0.000 0.000 0.194 325 N C 0.647 176.167 175.510 0.016 0.000 1.126 325 N CA 0.848 53.907 53.050 0.016 0.000 0.845 325 N CB 1.041 39.538 38.487 0.016 0.000 0.976 325 N HN 0.293 nan 8.380 nan 0.000 0.475 326 G N 1.220 110.031 108.800 0.019 0.000 2.147 326 G HA2 -0.266 3.695 3.960 0.000 0.000 0.244 326 G HA3 -0.266 3.695 3.960 0.000 0.000 0.244 326 G C -0.044 174.868 174.900 0.019 0.000 1.005 326 G CA -0.234 44.877 45.100 0.018 0.000 0.713 326 G HN 0.328 nan 8.290 nan 0.000 0.515 327 I N 1.075 121.659 120.570 0.024 0.000 2.315 327 I HA 0.358 4.528 4.170 0.000 0.000 0.291 327 I C 0.996 177.135 176.117 0.036 0.000 1.006 327 I CA -0.913 60.403 61.300 0.027 0.000 1.265 327 I CB 1.108 39.125 38.000 0.028 0.000 1.387 327 I HN -0.001 nan 8.210 nan 0.000 0.475 328 I N 6.019 126.610 120.570 0.035 0.000 2.533 328 I HA 0.004 4.174 4.170 0.000 0.000 0.284 328 I C 1.334 177.492 176.117 0.068 0.000 1.109 328 I CA 0.356 61.686 61.300 0.049 0.000 1.412 328 I CB 0.918 38.939 38.000 0.036 0.000 1.396 328 I HN 0.715 nan 8.210 nan 0.000 0.543 329 T N -0.226 114.380 114.554 0.087 0.000 2.959 329 T HA 0.289 4.639 4.350 0.000 0.000 0.254 329 T C 0.019 174.805 174.700 0.143 0.000 1.003 329 T CA -0.204 61.959 62.100 0.105 0.000 0.950 329 T CB 0.141 69.063 68.868 0.090 0.000 1.090 329 T HN 0.556 nan 8.240 nan 0.000 0.503 330 D N -0.142 120.353 120.400 0.158 0.000 2.602 330 D HA 0.628 5.268 4.640 0.000 0.000 0.236 330 D C -1.604 174.857 176.300 0.269 0.000 1.209 330 D CA -0.746 53.377 54.000 0.205 0.000 0.831 330 D CB 1.758 42.670 40.800 0.187 0.000 1.478 330 D HN 0.369 nan 8.370 nan 0.000 0.438 331 Y N 0.280 120.661 120.300 0.135 0.000 2.604 331 Y HA 0.651 5.201 4.550 -0.000 0.000 0.331 331 Y C -2.368 173.704 175.900 0.286 0.000 1.158 331 Y CA -1.325 56.834 58.100 0.098 0.000 1.056 331 Y CB 1.046 39.557 38.460 0.086 0.000 1.330 331 Y HN 0.479 nan 8.280 nan 0.000 0.457 332 F N 0.960 120.717 119.950 -0.323 0.000 2.686 332 F HA 0.914 5.441 4.527 0.000 0.000 0.311 332 F C -1.424 174.335 175.800 -0.067 0.000 1.128 332 F CA -0.572 57.234 58.000 -0.324 0.000 0.946 332 F CB 1.478 40.470 39.000 -0.014 0.000 1.336 332 F HN 0.874 nan 8.300 nan 0.000 0.457 333 S N 0.469 116.457 115.700 0.480 0.000 2.570 333 S HA 0.871 5.341 4.470 0.000 0.000 0.270 333 S C -1.853 173.141 174.600 0.656 0.000 1.149 333 S CA -0.687 57.804 58.200 0.486 0.000 0.837 333 S CB 2.108 65.561 63.200 0.421 0.000 1.124 333 S HN 1.737 nan 8.310 nan 0.000 0.465 334 Y N -1.441 119.150 120.300 0.484 0.000 2.624 334 Y HA 0.803 5.353 4.550 -0.000 0.000 0.334 334 Y C -1.366 174.646 175.900 0.186 0.000 1.155 334 Y CA -1.746 56.533 58.100 0.298 0.000 1.046 334 Y CB 0.297 38.885 38.460 0.213 0.000 1.316 334 Y HN 0.949 nan 8.280 nan 0.000 0.457 335 Y N 0.292 120.735 120.300 0.240 0.000 2.549 335 Y HA 0.858 5.408 4.550 0.000 0.000 0.339 335 Y C -1.539 174.478 175.900 0.194 0.000 1.053 335 Y CA -2.241 55.895 58.100 0.060 0.000 1.105 335 Y CB 1.426 39.870 38.460 -0.026 0.000 1.258 335 Y HN 0.655 nan 8.280 nan 0.000 0.478 336 L N 4.101 125.521 121.223 0.328 0.000 2.272 336 L HA 0.519 4.859 4.340 0.000 0.000 0.289 336 L C -1.162 175.924 176.870 0.361 0.000 1.032 336 L CA -0.795 54.196 54.840 0.251 0.000 0.810 336 L CB 1.533 43.665 42.059 0.122 0.000 1.205 336 L HN 0.644 nan 8.230 nan 0.000 0.422 337 L N 7.183 128.548 121.223 0.237 0.000 2.518 337 L HA 0.596 4.936 4.340 0.000 0.000 0.262 337 L C -2.557 174.286 176.870 -0.046 0.000 0.982 337 L CA -1.415 53.438 54.840 0.021 0.000 0.873 337 L CB 1.654 43.676 42.059 -0.060 0.000 1.198 337 L HN 0.202 nan 8.230 nan 0.000 0.427 338 P HA 0.278 nan 4.420 nan 0.000 0.277 338 P C -1.081 176.206 177.300 -0.022 0.000 1.271 338 P CA -0.255 62.799 63.100 -0.076 0.000 0.795 338 P CB 0.872 32.578 31.700 0.010 0.000 1.101 339 F N -0.816 119.047 119.950 -0.146 0.000 2.480 339 F HA 0.337 4.864 4.527 -0.000 0.000 0.329 339 F C 0.734 176.529 175.800 -0.008 0.000 1.091 339 F CA -0.825 57.088 58.000 -0.145 0.000 0.972 339 F CB 1.374 40.223 39.000 -0.253 0.000 1.150 339 F HN 0.059 nan 8.300 nan 0.000 0.467 340 T N 3.446 118.116 114.554 0.192 0.000 2.799 340 T HA 0.402 4.752 4.350 0.000 0.000 0.286 340 T C -0.428 174.332 174.700 0.100 0.000 0.973 340 T CA -0.419 61.750 62.100 0.115 0.000 1.035 340 T CB 0.992 69.832 68.868 -0.046 0.000 0.932 340 T HN 0.204 nan 8.240 nan 0.000 0.469 341 V N 6.317 126.308 119.914 0.128 0.000 2.408 341 V HA 0.148 4.268 4.120 0.000 0.000 0.267 341 V C 1.542 177.604 176.094 -0.054 0.000 1.047 341 V CA -0.122 62.222 62.300 0.072 0.000 0.937 341 V CB 0.441 32.341 31.823 0.128 0.000 0.999 341 V HN 0.853 nan 8.190 nan 0.000 0.472 342 L N 2.451 123.565 121.223 -0.181 0.000 2.017 342 L HA 0.031 4.371 4.340 0.000 0.000 0.208 342 L C 0.473 177.271 176.870 -0.120 0.000 1.073 342 L CA 1.365 56.107 54.840 -0.163 0.000 0.745 342 L CB -0.004 41.921 42.059 -0.223 0.000 0.894 342 L HN 0.623 nan 8.230 nan 0.000 0.432 343 D N 0.401 120.712 120.400 -0.148 0.000 2.363 343 D HA 0.267 4.907 4.640 0.000 0.000 0.258 343 D C -1.152 175.090 176.300 -0.097 0.000 1.259 343 D CA 0.033 53.969 54.000 -0.106 0.000 0.921 343 D CB 0.981 41.715 40.800 -0.110 0.000 1.201 343 D HN 0.066 nan 8.370 nan 0.000 0.524 344 N N 0.557 119.218 118.700 -0.065 0.000 2.371 344 N HA 0.256 4.996 4.740 0.000 0.000 0.280 344 N C 0.075 175.546 175.510 -0.065 0.000 1.084 344 N CA -0.389 52.622 53.050 -0.064 0.000 0.892 344 N CB 2.244 40.708 38.487 -0.040 0.000 1.653 344 N HN 0.150 nan 8.380 nan 0.000 0.480 345 A N 2.777 125.548 122.820 -0.082 0.000 2.016 345 A HA -0.062 4.258 4.320 0.000 0.000 0.217 345 A C 1.679 179.182 177.584 -0.135 0.000 1.162 345 A CA 1.284 53.270 52.037 -0.084 0.000 0.662 345 A CB -0.060 18.897 19.000 -0.071 0.000 0.812 345 A HN 0.801 nan 8.150 nan 0.000 0.450 346 Q N -0.897 118.757 119.800 -0.244 0.000 2.061 346 Q HA 0.046 4.386 4.340 0.000 0.000 0.195 346 Q C -0.035 175.617 176.000 -0.580 0.000 0.967 346 Q CA 0.785 56.291 55.803 -0.495 0.000 0.829 346 Q CB 0.050 28.318 28.738 -0.784 0.000 0.900 346 Q HN 0.739 nan 8.270 nan 0.000 0.450 347 H N -0.460 118.613 119.070 0.006 0.000 2.747 347 H HA 0.148 4.704 4.556 0.000 0.000 0.371 347 H C -0.583 174.763 175.328 0.030 0.000 1.161 347 H CA -0.490 55.568 56.048 0.017 0.000 1.167 347 H CB 1.687 31.457 29.762 0.013 0.000 1.732 347 H HN 0.249 nan 8.280 nan 0.000 0.544 348 D N -0.874 119.629 120.400 0.171 0.000 2.474 348 D HA 0.063 4.703 4.640 0.000 0.000 0.213 348 D C 0.319 176.713 176.300 0.156 0.000 1.120 348 D CA 0.013 54.095 54.000 0.137 0.000 0.836 348 D CB 1.451 42.325 40.800 0.123 0.000 1.019 348 D HN 0.523 nan 8.370 nan 0.000 0.507 349 E N -0.165 120.125 120.200 0.150 0.000 2.331 349 E HA 0.483 4.833 4.350 0.000 0.000 0.275 349 E C -1.967 174.663 176.600 0.051 0.000 0.895 349 E CA -1.077 55.395 56.400 0.121 0.000 0.753 349 E CB 1.943 31.712 29.700 0.113 0.000 1.216 349 E HN 0.004 nan 8.360 nan 0.000 0.434 350 L N 3.081 124.318 121.223 0.024 0.000 2.333 350 L HA 0.599 4.939 4.340 0.000 0.000 0.280 350 L C -0.181 176.598 176.870 -0.151 0.000 1.004 350 L CA -0.163 54.611 54.840 -0.109 0.000 0.820 350 L CB 1.669 43.635 42.059 -0.156 0.000 1.247 350 L HN 0.624 nan 8.230 nan 0.000 0.416 351 G N 6.346 115.038 108.800 -0.181 0.000 2.358 351 G HA2 0.528 4.488 3.960 0.000 0.000 0.273 351 G HA3 0.528 4.488 3.960 0.000 0.000 0.273 351 G C -0.562 174.185 174.900 -0.254 0.000 1.215 351 G CA -0.169 44.837 45.100 -0.156 0.000 0.910 351 G HN 0.567 nan 8.290 nan 0.000 0.467 352 I N 1.281 121.700 120.570 -0.251 0.000 2.647 352 I HA 0.606 4.776 4.170 0.000 0.000 0.295 352 I C 0.085 176.019 176.117 -0.306 0.000 1.078 352 I CA -1.015 60.057 61.300 -0.381 0.000 1.048 352 I CB 2.436 40.107 38.000 -0.548 0.000 1.239 352 I HN 0.569 nan 8.210 nan 0.000 0.421 353 A N 4.824 127.335 122.820 -0.513 0.000 2.374 353 A HA 0.855 5.175 4.320 0.000 0.000 0.317 353 A C -1.835 175.185 177.584 -0.942 0.000 1.094 353 A CA -0.367 51.335 52.037 -0.558 0.000 0.765 353 A CB 1.120 19.702 19.000 -0.697 0.000 1.268 353 A HN 0.568 nan 8.150 nan 0.000 0.438 354 Y N 0.792 120.609 120.300 -0.805 0.000 2.350 354 Y HA 0.472 5.022 4.550 0.000 0.000 0.338 354 Y C 0.003 175.556 175.900 -0.578 0.000 0.961 354 Y CA -0.802 56.831 58.100 -0.778 0.000 1.100 354 Y CB 1.841 39.709 38.460 -0.987 0.000 1.179 354 Y HN 0.664 nan 8.280 nan 0.000 0.454 355 L N 4.113 125.266 121.223 -0.116 0.000 2.490 355 L HA 0.054 4.394 4.340 0.000 0.000 0.274 355 L C -0.322 176.764 176.870 0.360 0.000 1.201 355 L CA 0.598 55.595 54.840 0.261 0.000 0.869 355 L CB -0.201 42.090 42.059 0.387 0.000 1.123 355 L HN 0.652 nan 8.230 nan 0.000 0.484 356 F N 4.540 124.660 119.950 0.285 0.000 2.418 356 F HA 0.386 4.913 4.527 -0.000 0.000 0.185 356 F C -0.180 175.676 175.800 0.092 0.000 1.209 356 F CA -0.647 57.477 58.000 0.207 0.000 1.116 356 F CB -0.223 39.007 39.000 0.383 0.000 1.557 356 F HN 0.340 nan 8.300 nan 0.000 0.524 357 Y N -0.222 120.252 120.300 0.290 0.000 2.387 357 Y HA 0.448 4.998 4.550 -0.000 0.000 0.330 357 Y C -0.962 174.999 175.900 0.102 0.000 1.133 357 Y CA -0.691 57.489 58.100 0.133 0.000 1.152 357 Y CB 1.310 39.798 38.460 0.048 0.000 1.215 357 Y HN 0.266 nan 8.280 nan 0.000 0.466 358 Y N -0.491 119.941 120.300 0.221 0.000 2.638 358 Y HA 0.916 5.466 4.550 0.000 0.000 0.335 358 Y C -1.596 174.306 175.900 0.003 0.000 1.155 358 Y CA -1.831 56.206 58.100 -0.105 0.000 1.046 358 Y CB 1.093 39.568 38.460 0.026 0.000 1.303 358 Y HN 0.696 nan 8.280 nan 0.000 0.460 359 A N 1.124 123.995 122.820 0.083 0.000 2.605 359 A HA 0.773 5.093 4.320 0.000 0.000 0.294 359 A C -1.539 175.988 177.584 -0.095 0.000 1.062 359 A CA -0.196 51.610 52.037 -0.385 0.000 0.682 359 A CB 1.537 20.518 19.000 -0.032 0.000 1.278 359 A HN 1.321 nan 8.150 nan 0.000 0.410 360 S N -0.038 115.546 115.700 -0.193 0.000 2.572 360 S HA 0.487 4.957 4.470 0.000 0.000 0.274 360 S C -0.226 174.594 174.600 0.367 0.000 1.150 360 S CA 0.120 58.428 58.200 0.179 0.000 0.944 360 S CB 1.307 64.681 63.200 0.290 0.000 1.071 360 S HN 0.944 nan 8.310 nan 0.000 0.479 361 D N 2.471 123.053 120.400 0.303 0.000 2.363 361 D HA -0.035 4.605 4.640 0.000 0.000 0.226 361 D C 1.263 177.632 176.300 0.116 0.000 1.020 361 D CA 0.649 54.827 54.000 0.297 0.000 0.892 361 D CB -0.247 40.652 40.800 0.165 0.000 0.900 361 D HN 0.363 nan 8.370 nan 0.000 0.531 362 S N -0.177 115.641 115.700 0.197 0.000 2.679 362 S HA 0.070 4.540 4.470 0.000 0.000 0.233 362 S C 1.264 175.919 174.600 0.092 0.000 0.951 362 S CA -0.795 57.474 58.200 0.115 0.000 0.973 362 S CB -1.581 61.743 63.200 0.207 0.000 0.778 362 S HN 0.361 nan 8.310 nan 0.000 0.477 363 F N 1.116 121.030 119.950 -0.059 0.000 2.451 363 F HA 0.323 4.850 4.527 0.000 0.000 0.299 363 F C 1.670 177.229 175.800 -0.401 0.000 1.101 363 F CA 0.416 58.048 58.000 -0.614 0.000 1.436 363 F CB -0.472 38.230 39.000 -0.496 0.000 1.074 363 F HN 0.267 nan 8.300 nan 0.000 0.553 364 E N 0.400 120.206 120.200 -0.657 0.000 2.476 364 E HA 0.073 4.423 4.350 0.000 0.000 0.199 364 E C 0.271 176.763 176.600 -0.179 0.000 1.021 364 E CA -0.153 56.011 56.400 -0.394 0.000 0.907 364 E CB 0.333 29.729 29.700 -0.506 0.000 0.974 364 E HN 0.251 nan 8.360 nan 0.000 0.489 365 K N 1.402 121.732 120.400 -0.117 0.000 2.098 365 K HA 0.150 4.470 4.320 0.000 0.000 0.257 365 K C -1.605 175.035 176.600 0.066 0.000 0.999 365 K CA -1.909 54.368 56.287 -0.016 0.000 0.924 365 K CB 0.467 32.971 32.500 0.007 0.000 1.028 365 K HN -0.150 nan 8.250 nan 0.000 0.466 366 P HA -0.123 nan 4.420 nan 0.000 0.223 366 P C 0.373 177.749 177.300 0.126 0.000 1.151 366 P CA 1.091 64.249 63.100 0.095 0.000 0.787 366 P CB 0.197 31.935 31.700 0.064 0.000 0.788 367 N N -0.673 118.099 118.700 0.119 0.000 2.370 367 N HA -0.123 4.617 4.740 0.000 0.000 0.198 367 N C 1.559 177.167 175.510 0.163 0.000 1.156 367 N CA -0.471 52.649 53.050 0.117 0.000 0.839 367 N CB -1.167 37.370 38.487 0.084 0.000 0.989 367 N HN 0.234 nan 8.380 nan 0.000 0.468 368 Y N 1.832 122.179 120.300 0.078 0.000 2.053 368 Y HA -0.324 4.226 4.550 0.000 0.000 0.277 368 Y C 2.544 178.509 175.900 0.108 0.000 1.159 368 Y CA 2.154 60.311 58.100 0.094 0.000 1.125 368 Y CB -0.056 38.458 38.460 0.089 0.000 0.969 368 Y HN 0.065 nan 8.280 nan 0.000 0.492 369 K N 0.657 120.987 120.400 -0.116 0.000 2.044 369 K HA -0.311 4.010 4.320 0.000 0.000 0.210 369 K C 2.338 178.905 176.600 -0.055 0.000 1.049 369 K CA 2.186 58.405 56.287 -0.114 0.000 0.927 369 K CB -0.316 32.273 32.500 0.149 0.000 0.713 369 K HN 0.322 nan 8.250 nan 0.000 0.443 370 K N 0.374 120.780 120.400 0.010 0.000 2.063 370 K HA -0.236 4.084 4.320 0.000 0.000 0.208 370 K C 2.278 178.878 176.600 -0.001 0.000 1.048 370 K CA 1.634 57.931 56.287 0.017 0.000 0.928 370 K CB -0.130 32.392 32.500 0.037 0.000 0.713 370 K HN -0.038 nan 8.250 nan 0.000 0.442 371 R N 0.816 121.322 120.500 0.009 0.000 2.081 371 R HA -0.101 4.239 4.340 0.000 0.000 0.235 371 R C 2.138 178.426 176.300 -0.020 0.000 1.131 371 R CA 1.245 57.360 56.100 0.025 0.000 0.960 371 R CB -0.806 29.552 30.300 0.097 0.000 0.856 371 R HN 0.284 nan 8.270 nan 0.000 0.436 372 L N 0.956 122.125 121.223 -0.090 0.000 2.131 372 L HA -0.076 4.264 4.340 0.000 0.000 0.210 372 L C 1.486 178.265 176.870 -0.151 0.000 1.092 372 L CA 1.775 56.539 54.840 -0.128 0.000 0.759 372 L CB -0.697 41.234 42.059 -0.213 0.000 0.903 372 L HN 0.282 nan 8.230 nan 0.000 0.435 373 N N -0.418 118.235 118.700 -0.078 0.000 2.216 373 N HA -0.153 4.587 4.740 0.000 0.000 0.183 373 N C 1.599 177.035 175.510 -0.123 0.000 1.017 373 N CA 1.316 54.325 53.050 -0.067 0.000 0.861 373 N CB 0.056 38.547 38.487 0.006 0.000 0.986 373 N HN 0.553 nan 8.380 nan 0.000 0.428 374 E N 0.615 120.763 120.200 -0.088 0.000 2.106 374 E HA -0.128 4.222 4.350 0.000 0.000 0.192 374 E C 1.896 178.425 176.600 -0.119 0.000 0.984 374 E CA 0.422 56.775 56.400 -0.080 0.000 0.806 374 E CB -0.018 29.665 29.700 -0.029 0.000 0.750 374 E HN 0.111 nan 8.360 nan 0.000 0.458 375 L N 1.248 122.392 121.223 -0.132 0.000 1.994 375 L HA -0.182 4.158 4.340 0.000 0.000 0.208 375 L C 2.110 178.717 176.870 -0.438 0.000 1.071 375 L CA 1.442 56.197 54.840 -0.141 0.000 0.745 375 L CB -0.280 41.733 42.059 -0.076 0.000 0.892 375 L HN 0.115 nan 8.230 nan 0.000 0.431 376 I N -0.925 119.286 120.570 -0.599 0.000 2.361 376 I HA -0.236 3.934 4.170 0.000 0.000 0.251 376 I C 2.339 178.074 176.117 -0.637 0.000 1.133 376 I CA 1.330 62.133 61.300 -0.829 0.000 1.413 376 I CB -1.901 35.422 38.000 -1.127 0.000 1.073 376 I HN 0.292 nan 8.210 nan 0.000 0.424 377 T N 0.708 115.017 114.554 -0.410 0.000 2.746 377 T HA -0.171 4.179 4.350 0.000 0.000 0.267 377 T C 1.536 176.047 174.700 -0.315 0.000 1.039 377 T CA 1.586 63.504 62.100 -0.303 0.000 1.142 377 T CB -0.186 68.575 68.868 -0.179 0.000 0.866 377 T HN 0.244 nan 8.240 nan 0.000 0.444 378 D N 0.928 121.161 120.400 -0.277 0.000 2.178 378 D HA 0.062 4.702 4.640 0.000 0.000 0.202 378 D C 2.267 178.391 176.300 -0.292 0.000 0.974 378 D CA 0.961 54.846 54.000 -0.191 0.000 0.841 378 D CB -0.398 40.387 40.800 -0.026 0.000 0.953 378 D HN 0.377 nan 8.370 nan 0.000 0.478 379 A N 0.514 122.938 122.820 -0.659 0.000 1.877 379 A HA -0.143 4.177 4.320 0.000 0.000 0.216 379 A C 2.334 179.526 177.584 -0.653 0.000 1.186 379 A CA 0.983 52.526 52.037 -0.823 0.000 0.620 379 A CB -0.855 17.331 19.000 -1.356 0.000 0.822 379 A HN 0.231 nan 8.150 nan 0.000 0.443 380 L N -0.620 120.122 121.223 -0.802 0.000 2.042 380 L HA -0.219 4.121 4.340 0.000 0.000 0.210 380 L C 2.480 179.130 176.870 -0.367 0.000 1.076 380 L CA 1.421 55.827 54.840 -0.723 0.000 0.749 380 L CB -0.531 41.165 42.059 -0.605 0.000 0.893 380 L HN 0.404 nan 8.230 nan 0.000 0.432 381 I N -0.500 119.905 120.570 -0.276 0.000 2.286 381 I HA -0.242 3.928 4.170 0.000 0.000 0.245 381 I C 2.710 178.755 176.117 -0.121 0.000 1.104 381 I CA 1.705 62.903 61.300 -0.170 0.000 1.397 381 I CB -0.628 37.288 38.000 -0.139 0.000 1.072 381 I HN 0.401 nan 8.210 nan 0.000 0.417 382 T N -1.548 112.951 114.554 -0.092 0.000 2.881 382 T HA -0.168 4.182 4.350 0.000 0.000 0.270 382 T C 1.950 176.722 174.700 0.121 0.000 1.068 382 T CA 1.364 63.467 62.100 0.005 0.000 1.131 382 T CB -0.692 68.168 68.868 -0.012 0.000 0.871 382 T HN 0.452 nan 8.240 nan 0.000 0.479 383 S N 1.598 117.384 115.700 0.144 0.000 2.474 383 S HA -0.007 4.463 4.470 0.000 0.000 0.235 383 S C 1.897 176.544 174.600 0.078 0.000 0.997 383 S CA 0.334 58.687 58.200 0.255 0.000 0.949 383 S CB -0.515 62.750 63.200 0.108 0.000 0.766 383 S HN 0.616 nan 8.310 nan 0.000 0.517 384 K N 0.755 121.121 120.400 -0.057 0.000 2.362 384 K HA 0.052 4.372 4.320 0.000 0.000 0.200 384 K C 1.824 178.331 176.600 -0.156 0.000 1.046 384 K CA 0.950 57.182 56.287 -0.090 0.000 0.952 384 K CB -0.108 32.333 32.500 -0.098 0.000 0.753 384 K HN 0.231 nan 8.250 nan 0.000 0.466 385 K N 0.470 120.672 120.400 -0.330 0.000 2.486 385 K HA 0.003 4.323 4.320 0.000 0.000 0.194 385 K C 0.313 176.534 176.600 -0.631 0.000 1.033 385 K CA 0.742 56.709 56.287 -0.534 0.000 1.004 385 K CB 0.129 32.182 32.500 -0.746 0.000 0.798 385 K HN 0.048 nan 8.250 nan 0.000 0.495 386 F N -1.132 118.865 119.950 0.079 0.000 2.735 386 F HA 0.300 4.827 4.527 0.000 0.000 0.304 386 F C 1.134 176.955 175.800 0.035 0.000 1.119 386 F CA -0.230 57.814 58.000 0.074 0.000 1.280 386 F CB 0.965 40.044 39.000 0.131 0.000 0.994 386 F HN 0.067 nan 8.300 nan 0.000 0.520 387 G N 0.923 109.780 108.800 0.095 0.000 2.153 387 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 387 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 387 G C 0.028 174.931 174.900 0.006 0.000 0.994 387 G CA 0.023 45.146 45.100 0.038 0.000 0.698 387 G HN 0.171 nan 8.290 nan 0.000 0.521 388 V N 0.987 120.914 119.914 0.022 0.000 2.521 388 V HA 0.200 4.320 4.120 0.000 0.000 0.286 388 V C 1.159 177.181 176.094 -0.121 0.000 1.034 388 V CA 0.524 62.797 62.300 -0.046 0.000 1.045 388 V CB 1.328 33.150 31.823 -0.001 0.000 0.974 388 V HN 0.309 nan 8.190 nan 0.000 0.480 389 D N 2.837 123.115 120.400 -0.204 0.000 2.301 389 D HA 0.121 4.761 4.640 0.000 0.000 0.206 389 D C 0.259 176.365 176.300 -0.324 0.000 0.979 389 D CA 0.905 54.748 54.000 -0.261 0.000 0.874 389 D CB 1.274 41.879 40.800 -0.326 0.000 0.968 389 D HN 0.361 nan 8.370 nan 0.000 0.510 390 V N 0.255 119.946 119.914 -0.371 0.000 2.891 390 V HA 0.387 4.507 4.120 0.000 0.000 0.304 390 V C -1.989 173.918 176.094 -0.310 0.000 1.171 390 V CA -0.953 61.117 62.300 -0.384 0.000 0.943 390 V CB 2.461 33.914 31.823 -0.616 0.000 1.037 390 V HN -0.108 nan 8.190 nan 0.000 0.427 391 F N 6.192 125.912 119.950 -0.384 0.000 2.404 391 F HA 0.656 5.183 4.527 0.000 0.000 0.354 391 F C 0.213 175.871 175.800 -0.237 0.000 1.122 391 F CA -0.164 57.625 58.000 -0.352 0.000 1.080 391 F CB 1.271 40.049 39.000 -0.370 0.000 1.131 391 F HN 0.626 nan 8.300 nan 0.000 0.471 392 N N 4.327 122.767 118.700 -0.434 0.000 2.459 392 N HA 0.698 5.438 4.740 0.000 0.000 0.288 392 N C -1.092 174.405 175.510 -0.023 0.000 1.186 392 N CA -0.390 52.525 53.050 -0.225 0.000 0.917 392 N CB 1.660 39.777 38.487 -0.617 0.000 1.219 392 N HN 0.760 nan 8.380 nan 0.000 0.525 393 C N -1.280 118.098 119.300 0.130 0.000 3.259 393 C HA 0.683 5.143 4.460 0.000 0.000 0.344 393 C C -1.506 173.510 174.990 0.043 0.000 1.401 393 C CA -0.997 58.114 59.018 0.154 0.000 1.219 393 C CB -0.087 27.782 27.740 0.214 0.000 1.521 393 C HN 0.608 nan 8.230 nan 0.000 0.455 394 L N 0.908 122.124 121.223 -0.013 0.000 2.271 394 L HA 0.684 5.024 4.340 0.000 0.000 0.265 394 L C 1.480 178.287 176.870 -0.106 0.000 1.013 394 L CA 0.060 54.819 54.840 -0.135 0.000 0.820 394 L CB 2.160 44.120 42.059 -0.164 0.000 1.352 394 L HN 0.948 nan 8.230 nan 0.000 0.443 395 T N -3.418 111.068 114.554 -0.113 0.000 3.380 395 T HA 0.086 4.437 4.350 0.000 0.000 0.250 395 T C 0.427 175.073 174.700 -0.090 0.000 1.082 395 T CA -0.582 61.452 62.100 -0.110 0.000 0.968 395 T CB -1.190 67.631 68.868 -0.079 0.000 1.027 395 T HN 0.569 nan 8.240 nan 0.000 0.575 396 C N -0.116 119.134 119.300 -0.085 0.000 2.517 396 C HA 0.674 5.134 4.460 0.000 0.000 0.357 396 C C 1.208 176.117 174.990 -0.135 0.000 1.485 396 C CA -0.887 58.049 59.018 -0.137 0.000 2.148 396 C CB 0.126 27.772 27.740 -0.156 0.000 2.019 396 C HN 0.751 nan 8.230 nan 0.000 0.576 397 Q N -0.447 119.137 119.800 -0.361 0.000 1.669 397 Q HA -0.271 4.069 4.340 0.000 0.000 0.383 397 Q C -0.174 175.844 176.000 0.031 0.000 0.879 397 Q CA 2.189 57.606 55.803 -0.644 0.000 0.787 397 Q CB -1.076 27.475 28.738 -0.312 0.000 3.896 397 Q HN 0.919 nan 8.270 nan 0.000 0.687 398 D N -0.347 120.310 120.400 0.429 0.000 2.559 398 D HA 0.197 4.837 4.640 0.000 0.000 0.234 398 D C 0.212 176.715 176.300 0.339 0.000 1.226 398 D CA -0.008 54.316 54.000 0.541 0.000 0.830 398 D CB -0.133 41.059 40.800 0.653 0.000 1.028 398 D HN 0.250 nan 8.370 nan 0.000 0.492 399 N N -0.387 118.359 118.700 0.077 0.000 2.289 399 N HA -0.130 4.611 4.740 0.000 0.000 0.184 399 N C 1.752 176.737 175.510 -0.876 0.000 1.016 399 N CA 1.121 53.814 53.050 -0.595 0.000 0.872 399 N CB -0.385 37.874 38.487 -0.380 0.000 0.973 399 N HN 0.306 nan 8.380 nan 0.000 0.433 400 T N -3.066 111.288 114.554 -0.334 0.000 3.113 400 T HA -0.049 4.301 4.350 0.000 0.000 0.263 400 T C 1.513 176.060 174.700 -0.255 0.000 1.143 400 T CA 0.517 62.439 62.100 -0.298 0.000 1.090 400 T CB -0.434 68.330 68.868 -0.172 0.000 0.922 400 T HN 0.171 nan 8.240 nan 0.000 0.521 401 Y N 1.138 121.273 120.300 -0.275 0.000 2.519 401 Y HA 0.207 4.757 4.550 -0.000 0.000 0.287 401 Y C 1.605 177.446 175.900 -0.099 0.000 1.128 401 Y CA 0.147 58.172 58.100 -0.125 0.000 1.282 401 Y CB -0.043 38.394 38.460 -0.039 0.000 1.027 401 Y HN 0.544 nan 8.280 nan 0.000 0.551 402 F N -4.357 115.598 119.950 0.009 0.000 2.767 402 F HA 0.300 4.827 4.527 0.000 0.000 0.323 402 F C 1.073 176.815 175.800 -0.097 0.000 1.091 402 F CA -0.446 57.511 58.000 -0.072 0.000 1.192 402 F CB -1.037 37.874 39.000 -0.149 0.000 1.056 402 F HN -0.199 nan 8.300 nan 0.000 0.571 403 L N 0.942 121.992 121.223 -0.289 0.000 2.013 403 L HA -0.217 4.123 4.340 0.000 0.000 0.212 403 L C 2.831 179.791 176.870 0.149 0.000 1.073 403 L CA 2.046 56.814 54.840 -0.119 0.000 0.753 403 L CB -0.717 41.204 42.059 -0.229 0.000 0.890 403 L HN 0.244 nan 8.230 nan 0.000 0.432 404 K N 0.457 120.898 120.400 0.069 0.000 1.965 404 K HA -0.212 4.108 4.320 0.000 0.000 0.214 404 K C 1.722 178.392 176.600 0.117 0.000 1.046 404 K CA 2.166 58.505 56.287 0.086 0.000 0.944 404 K CB -0.205 32.315 32.500 0.034 0.000 0.726 404 K HN 0.196 nan 8.250 nan 0.000 0.441 405 D N 0.335 120.796 120.400 0.103 0.000 2.221 405 D HA -0.145 4.495 4.640 0.000 0.000 0.204 405 D C 1.683 178.054 176.300 0.119 0.000 0.982 405 D CA 0.858 54.913 54.000 0.091 0.000 0.857 405 D CB -0.299 40.545 40.800 0.073 0.000 0.934 405 D HN 0.261 nan 8.370 nan 0.000 0.475 406 C N 0.167 119.597 119.300 0.217 0.000 2.697 406 C HA 0.168 4.628 4.460 0.000 0.000 0.267 406 C C 0.729 175.866 174.990 0.244 0.000 1.278 406 C CA -0.532 58.636 59.018 0.250 0.000 1.708 406 C CB -0.966 27.031 27.740 0.428 0.000 1.860 406 C HN 0.343 nan 8.230 nan 0.000 0.589 407 K N -0.725 119.821 120.400 0.244 0.000 3.161 407 K HA -0.183 4.137 4.320 0.000 0.000 0.270 407 K C -0.621 176.110 176.600 0.219 0.000 1.115 407 K CA 0.273 56.690 56.287 0.216 0.000 0.789 407 K CB -1.769 30.850 32.500 0.197 0.000 1.256 407 K HN 0.416 nan 8.250 nan 0.000 0.492 408 F N 0.939 120.965 119.950 0.126 0.000 2.396 408 F HA 0.406 4.933 4.527 0.000 0.000 0.343 408 F C 1.504 177.368 175.800 0.107 0.000 1.104 408 F CA 0.262 58.329 58.000 0.113 0.000 1.161 408 F CB 1.337 40.397 39.000 0.100 0.000 1.146 408 F HN 0.099 nan 8.300 nan 0.000 0.522 409 G N 1.293 110.252 108.800 0.264 0.000 2.420 409 G HA2 0.435 4.395 3.960 0.000 0.000 0.331 409 G HA3 0.435 4.395 3.960 0.000 0.000 0.331 409 G C -0.998 174.014 174.900 0.187 0.000 1.168 409 G CA -0.689 44.540 45.100 0.216 0.000 0.936 409 G HN 0.560 nan 8.290 nan 0.000 0.479 410 S N -0.207 115.571 115.700 0.129 0.000 2.549 410 S HA 0.483 4.953 4.470 0.000 0.000 0.283 410 S C 0.972 175.636 174.600 0.106 0.000 1.320 410 S CA 0.068 58.310 58.200 0.069 0.000 1.058 410 S CB 1.167 64.389 63.200 0.036 0.000 0.882 410 S HN 0.902 nan 8.310 nan 0.000 0.498 411 G N 0.994 109.840 108.800 0.076 0.000 2.537 411 G HA2 0.373 4.333 3.960 0.000 0.000 0.297 411 G HA3 0.373 4.333 3.960 0.000 0.000 0.297 411 G C 0.117 175.016 174.900 -0.000 0.000 1.310 411 G CA -0.651 44.553 45.100 0.173 0.000 1.027 411 G HN 0.711 nan 8.290 nan 0.000 0.505 412 D N -1.504 118.907 120.400 0.017 0.000 2.340 412 D HA 0.200 4.840 4.640 0.000 0.000 0.217 412 D C 0.947 177.275 176.300 0.047 0.000 1.081 412 D CA -0.039 53.974 54.000 0.023 0.000 0.842 412 D CB 0.192 41.017 40.800 0.042 0.000 0.934 412 D HN 0.496 nan 8.370 nan 0.000 0.511 413 G N -0.652 108.155 108.800 0.011 0.000 2.420 413 G HA2 0.552 4.512 3.960 0.000 0.000 0.331 413 G HA3 0.552 4.512 3.960 0.000 0.000 0.331 413 G C -1.274 173.671 174.900 0.075 0.000 1.168 413 G CA -0.680 44.510 45.100 0.151 0.000 0.936 413 G HN 0.024 nan 8.290 nan 0.000 0.479 414 F N -0.519 119.625 119.950 0.324 0.000 2.631 414 F HA 0.744 5.271 4.527 0.000 0.000 0.328 414 F C -0.285 175.644 175.800 0.215 0.000 1.067 414 F CA -1.016 57.118 58.000 0.222 0.000 0.969 414 F CB 2.515 41.590 39.000 0.124 0.000 1.332 414 F HN 0.395 nan 8.300 nan 0.000 0.490 415 L N 1.480 122.858 121.223 0.260 0.000 2.436 415 L HA 0.481 4.821 4.340 0.000 0.000 0.268 415 L C -1.280 175.578 176.870 -0.021 0.000 0.974 415 L CA -0.317 54.564 54.840 0.069 0.000 0.826 415 L CB 1.953 43.921 42.059 -0.151 0.000 1.291 415 L HN 0.603 nan 8.230 nan 0.000 0.406 416 N N 3.188 121.831 118.700 -0.096 0.000 2.417 416 N HA 0.501 5.241 4.740 0.000 0.000 0.300 416 N C -1.736 173.491 175.510 -0.472 0.000 1.102 416 N CA -0.568 52.359 53.050 -0.206 0.000 0.886 416 N CB 1.376 39.753 38.487 -0.182 0.000 1.203 416 N HN 0.403 nan 8.380 nan 0.000 0.496 417 Y N 1.343 121.325 120.300 -0.529 0.000 2.377 417 Y HA 0.425 4.975 4.550 -0.000 0.000 0.339 417 Y C -0.761 174.685 175.900 -0.757 0.000 1.011 417 Y CA -0.525 57.298 58.100 -0.462 0.000 1.093 417 Y CB 0.893 39.179 38.460 -0.289 0.000 1.201 417 Y HN 0.412 nan 8.280 nan 0.000 0.455 418 Y N 1.770 121.861 120.300 -0.349 0.000 2.545 418 Y HA 0.659 5.209 4.550 -0.000 0.000 0.348 418 Y C -0.910 174.753 175.900 -0.395 0.000 1.002 418 Y CA -1.205 56.614 58.100 -0.469 0.000 1.039 418 Y CB 1.869 39.798 38.460 -0.884 0.000 1.271 418 Y HN 0.351 nan 8.280 nan 0.000 0.467 419 L N 2.884 124.112 121.223 0.008 0.000 2.349 419 L HA 0.404 4.744 4.340 0.000 0.000 0.278 419 L C -1.147 175.880 176.870 0.263 0.000 0.996 419 L CA -0.668 54.224 54.840 0.086 0.000 0.825 419 L CB 1.447 43.539 42.059 0.055 0.000 1.243 419 L HN 0.562 nan 8.230 nan 0.000 0.412 420 F N 4.276 124.363 119.950 0.229 0.000 2.384 420 F HA 0.238 4.765 4.527 0.000 0.000 0.338 420 F C 1.129 177.069 175.800 0.233 0.000 1.103 420 F CA -0.044 58.105 58.000 0.248 0.000 1.157 420 F CB 0.660 39.812 39.000 0.253 0.000 1.167 420 F HN 0.691 nan 8.300 nan 0.000 0.529 421 N N 3.959 122.395 118.700 -0.440 0.000 2.725 421 N HA -0.307 4.433 4.740 0.000 0.000 0.251 421 N C -1.990 173.594 175.510 0.123 0.000 1.031 421 N CA 1.326 54.255 53.050 -0.202 0.000 0.720 421 N CB -1.513 36.955 38.487 -0.033 0.000 0.930 421 N HN 0.698 nan 8.380 nan 0.000 0.543 422 Y N -0.977 119.300 120.300 -0.038 0.000 2.521 422 Y HA 0.446 4.997 4.550 0.001 0.000 0.326 422 Y C -0.544 175.340 175.900 -0.028 0.000 1.176 422 Y CA -0.985 57.118 58.100 0.006 0.000 1.079 422 Y CB 1.082 39.598 38.460 0.093 0.000 1.341 422 Y HN 0.215 nan 8.280 nan 0.000 0.456 423 R N 2.558 122.917 120.500 -0.234 0.000 2.750 423 R HA 0.842 5.182 4.340 0.000 0.000 0.281 423 R C -1.475 174.735 176.300 -0.151 0.000 0.972 423 R CA -0.271 55.752 56.100 -0.129 0.000 0.912 423 R CB 2.248 32.446 30.300 -0.171 0.000 1.187 423 R HN 0.761 nan 8.270 nan 0.000 0.464 424 T N 2.003 116.485 114.554 -0.120 0.000 2.739 424 T HA 0.425 4.775 4.350 0.000 0.000 0.303 424 T C -1.310 173.254 174.700 -0.226 0.000 1.389 424 T CA -0.657 61.264 62.100 -0.298 0.000 1.001 424 T CB 0.280 69.080 68.868 -0.113 0.000 1.436 424 T HN 0.258 nan 8.240 nan 0.000 0.500 425 F N 1.977 121.952 119.950 0.041 0.000 2.545 425 F HA 0.394 4.921 4.527 -0.000 0.000 0.348 425 F C -1.577 174.229 175.800 0.009 0.000 1.163 425 F CA -1.607 56.405 58.000 0.020 0.000 1.331 425 F CB -0.908 38.103 39.000 0.018 0.000 1.138 425 F HN 0.341 nan 8.300 nan 0.000 0.602 426 P HA 0.231 nan 4.420 nan 0.000 0.271 426 P C -0.700 176.643 177.300 0.072 0.000 1.233 426 P CA -0.098 63.053 63.100 0.086 0.000 0.789 426 P CB 0.535 32.272 31.700 0.062 0.000 0.951 427 M N 0.285 119.895 119.600 0.017 0.000 2.644 427 M HA 0.303 4.783 4.480 0.000 0.000 0.304 427 M C -0.505 175.783 176.300 -0.020 0.000 1.215 427 M CA -0.786 54.513 55.300 -0.001 0.000 0.871 427 M CB 2.027 34.601 32.600 -0.043 0.000 1.740 427 M HN 0.205 nan 8.290 nan 0.000 0.464 428 D N 0.466 120.858 120.400 -0.013 0.000 2.312 428 D HA 0.319 4.959 4.640 0.000 0.000 0.252 428 D C 0.832 177.107 176.300 -0.041 0.000 1.150 428 D CA 0.360 54.352 54.000 -0.013 0.000 0.870 428 D CB 1.120 41.925 40.800 0.009 0.000 1.153 428 D HN 0.732 nan 8.370 nan 0.000 0.457 429 G N 2.179 110.959 108.800 -0.034 0.000 3.141 429 G HA2 0.344 4.304 3.960 0.000 0.000 0.218 429 G HA3 0.344 4.304 3.960 0.000 0.000 0.218 429 G C 1.120 176.006 174.900 -0.024 0.000 1.170 429 G CA 0.070 45.144 45.100 -0.043 0.000 0.769 429 G HN 0.935 nan 8.290 nan 0.000 0.546 430 G N -0.117 108.673 108.800 -0.017 0.000 2.179 430 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 430 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 430 G C 0.423 175.318 174.900 -0.008 0.000 0.977 430 G CA 0.617 45.705 45.100 -0.020 0.000 0.641 430 G HN 1.167 nan 8.290 nan 0.000 0.533 431 I N -3.155 117.427 120.570 0.020 0.000 3.170 431 I HA 0.711 4.881 4.170 0.000 0.000 0.312 431 I C -0.641 175.497 176.117 0.035 0.000 1.085 431 I CA -1.440 59.887 61.300 0.045 0.000 0.999 431 I CB 1.861 39.931 38.000 0.116 0.000 1.233 431 I HN -0.052 nan 8.210 nan 0.000 0.467 432 D N 2.173 122.597 120.400 0.040 0.000 2.316 432 D HA 0.137 4.777 4.640 0.000 0.000 0.245 432 D C 0.499 176.813 176.300 0.023 0.000 1.171 432 D CA -0.177 53.838 54.000 0.025 0.000 0.856 432 D CB 1.467 42.281 40.800 0.024 0.000 1.090 432 D HN 0.568 nan 8.370 nan 0.000 0.476 433 K N 2.597 123.003 120.400 0.010 0.000 2.362 433 K HA -0.166 4.154 4.320 0.000 0.000 0.202 433 K C 1.634 178.227 176.600 -0.011 0.000 1.045 433 K CA 0.825 57.110 56.287 -0.003 0.000 0.936 433 K CB 0.384 32.880 32.500 -0.006 0.000 0.747 433 K HN 0.234 nan 8.250 nan 0.000 0.467 434 K N 0.285 120.684 120.400 -0.001 0.000 2.172 434 K HA -0.014 4.306 4.320 0.000 0.000 0.203 434 K C 1.968 178.570 176.600 0.003 0.000 1.040 434 K CA 1.637 57.923 56.287 -0.003 0.000 0.974 434 K CB 0.051 32.552 32.500 0.001 0.000 0.857 434 K HN 0.168 nan 8.250 nan 0.000 0.464 435 T N -1.127 113.438 114.554 0.018 0.000 3.100 435 T HA 0.130 4.480 4.350 0.000 0.000 0.253 435 T C 0.322 175.060 174.700 0.062 0.000 1.118 435 T CA 0.221 62.342 62.100 0.034 0.000 1.058 435 T CB 0.076 68.966 68.868 0.035 0.000 0.953 435 T HN 0.137 nan 8.240 nan 0.000 0.515 436 K N -0.000 120.439 120.400 0.065 0.000 3.130 436 K HA -0.150 4.170 4.320 0.000 0.000 0.282 436 K C -0.067 176.655 176.600 0.204 0.000 1.145 436 K CA 0.937 57.311 56.287 0.146 0.000 0.831 436 K CB -1.754 30.833 32.500 0.145 0.000 1.226 436 K HN 0.562 nan 8.250 nan 0.000 0.478 437 E N -0.694 119.576 120.200 0.117 0.000 2.250 437 E HA 0.409 4.759 4.350 0.000 0.000 0.265 437 E C -0.463 176.174 176.600 0.061 0.000 1.033 437 E CA -0.753 55.701 56.400 0.090 0.000 0.888 437 E CB 1.078 30.814 29.700 0.060 0.000 1.151 437 E HN 0.030 nan 8.360 nan 0.000 0.412 438 V N 2.498 122.433 119.914 0.036 0.000 2.637 438 V HA 0.135 4.255 4.120 0.000 0.000 0.296 438 V C -0.225 175.860 176.094 -0.014 0.000 1.046 438 V CA -0.346 61.955 62.300 0.002 0.000 1.066 438 V CB 0.728 32.540 31.823 -0.019 0.000 0.968 438 V HN 0.483 nan 8.190 nan 0.000 0.483 439 V N 2.207 122.103 119.914 -0.031 0.000 2.328 439 V HA 0.531 4.651 4.120 0.000 0.000 0.278 439 V C 0.068 176.109 176.094 -0.088 0.000 1.021 439 V CA -0.861 61.412 62.300 -0.045 0.000 0.838 439 V CB 0.666 32.469 31.823 -0.033 0.000 0.999 439 V HN 0.888 nan 8.190 nan 0.000 0.447 440 E N 2.754 122.892 120.200 -0.103 0.000 2.418 440 E HA 0.093 4.443 4.350 0.000 0.000 0.261 440 E C -0.106 176.333 176.600 -0.269 0.000 1.070 440 E CA 0.241 56.544 56.400 -0.163 0.000 0.931 440 E CB 0.153 29.777 29.700 -0.127 0.000 0.954 440 E HN 0.884 nan 8.360 nan 0.000 0.439 441 D N 1.323 121.438 120.400 -0.474 0.000 2.701 441 D HA -0.196 4.444 4.640 0.000 0.000 0.235 441 D C -0.597 175.272 176.300 -0.719 0.000 1.155 441 D CA 1.057 54.409 54.000 -1.080 0.000 0.649 441 D CB -1.059 39.245 40.800 -0.826 0.000 1.050 441 D HN 0.270 nan 8.370 nan 0.000 0.425 442 Q N -0.141 119.481 119.800 -0.296 0.000 2.322 442 Q HA 0.442 4.782 4.340 0.000 0.000 0.265 442 Q C -0.772 175.338 176.000 0.183 0.000 0.985 442 Q CA -0.381 55.406 55.803 -0.027 0.000 0.849 442 Q CB 1.239 29.958 28.738 -0.032 0.000 1.274 442 Q HN -0.002 nan 8.270 nan 0.000 0.449 443 T N 2.912 117.632 114.554 0.277 0.000 2.737 443 T HA 0.230 4.580 4.350 0.000 0.000 0.296 443 T C -0.147 174.684 174.700 0.218 0.000 0.922 443 T CA -0.018 62.286 62.100 0.339 0.000 1.079 443 T CB 0.451 69.493 68.868 0.291 0.000 0.892 443 T HN 0.594 nan 8.240 nan 0.000 0.514 444 S N 2.474 118.280 115.700 0.177 0.000 2.601 444 S HA 0.433 4.903 4.470 0.000 0.000 0.271 444 S C 1.709 176.346 174.600 0.062 0.000 1.305 444 S CA -0.389 57.840 58.200 0.047 0.000 1.022 444 S CB 0.853 64.016 63.200 -0.061 0.000 0.940 444 S HN 0.810 nan 8.310 nan 0.000 0.525 445 G N 2.839 111.639 108.800 -0.000 0.000 2.484 445 G HA2 0.067 4.028 3.960 0.000 0.000 0.218 445 G HA3 0.067 4.028 3.960 0.000 0.000 0.218 445 G C 0.501 175.352 174.900 -0.082 0.000 1.130 445 G CA 0.092 45.200 45.100 0.014 0.000 0.784 445 G HN 0.659 nan 8.290 nan 0.000 0.543 446 I N 2.287 122.713 120.570 -0.240 0.000 2.406 446 I HA 0.203 4.373 4.170 0.000 0.000 0.293 446 I C 1.246 177.109 176.117 -0.424 0.000 1.101 446 I CA -0.117 60.961 61.300 -0.371 0.000 1.334 446 I CB 0.511 38.145 38.000 -0.610 0.000 1.421 446 I HN 0.028 nan 8.210 nan 0.000 0.513 447 G N 5.816 114.455 108.800 -0.269 0.000 3.690 447 G HA2 0.403 4.363 3.960 0.000 0.000 0.283 447 G HA3 0.403 4.363 3.960 0.000 0.000 0.283 447 G C 0.054 175.002 174.900 0.081 0.000 1.057 447 G CA 0.060 45.006 45.100 -0.256 0.000 0.821 447 G HN 0.364 nan 8.290 nan 0.000 0.526 448 V N 0.357 120.302 119.914 0.052 0.000 2.823 448 V HA 0.610 4.730 4.120 0.000 0.000 0.312 448 V C -0.655 175.532 176.094 0.155 0.000 1.072 448 V CA -0.789 61.646 62.300 0.225 0.000 0.937 448 V CB 2.317 34.212 31.823 0.121 0.000 1.013 448 V HN -0.083 nan 8.190 nan 0.000 0.430 449 V N 4.967 124.964 119.914 0.140 0.000 2.531 449 V HA 0.540 4.660 4.120 0.000 0.000 0.301 449 V C -0.568 175.645 176.094 0.199 0.000 1.034 449 V CA -0.474 61.904 62.300 0.129 0.000 0.865 449 V CB 1.617 33.463 31.823 0.038 0.000 0.995 449 V HN 0.618 nan 8.190 nan 0.000 0.424 450 L N 4.372 125.686 121.223 0.152 0.000 2.358 450 L HA 0.602 4.942 4.340 0.000 0.000 0.268 450 L C 0.114 176.972 176.870 -0.021 0.000 1.032 450 L CA -0.080 54.783 54.840 0.039 0.000 0.805 450 L CB 1.196 43.253 42.059 -0.003 0.000 1.253 450 L HN 0.427 nan 8.230 nan 0.000 0.452 451 L N 0.000 121.138 121.223 -0.142 0.000 2.949 451 L HA 0.000 4.340 4.340 0.000 0.000 0.249 451 L CA 0.000 54.728 54.840 -0.187 0.000 0.813 451 L CB 0.000 41.992 42.059 -0.111 0.000 0.961 451 L HN 0.000 nan 8.230 nan 0.000 0.502