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 3n89_1_B DATA FIRST_RESID 89 DATA SEQUENCE HIHXXXXXXX XLPSNIPMIE INPTRVTLNM EFESQYYSLM TSDNGDHENV DATA SEQUENCE ASIMAETNTL IQLPXXXXXX TTPDPFAQQV TITGYFGDVD RARMLMRRNC DATA SEQUENCE HFTVFMALSK MKMPLHELQA HVRQNPIQNV EMSFVDXXXX XXXXTTYLRI DATA SEQUENCE TAREKNQHEL IEAAKRLNEI LFXXXXXXEN NFTLHFTLST YYVDQVLGSS DATA SEQUENCE STAQLMPVIE RETTTIISYP XXXXXXXXXG NIYEIKVVGN IDNVLKARRY DATA SEQUENCE IMDLLPISMC FNIKNTDMAE PXXXXXXNIH MIIDESGIIL KMTPSVYEPA DATA SEQUENCE XXXXXEVPLN CASLRSKEFN IKKLYTAYQK VLSKKFDFIA PQPNDYDNSI DATA SEQUENCE WHHSLPANFL KNFNMPC 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 89 H HA 0.000 nan 4.556 nan 0.000 0.296 89 H C 0.000 175.239 175.328 -0.148 0.000 0.993 89 H CA 0.000 55.909 56.048 -0.232 0.000 1.023 89 H CB 0.000 29.670 29.762 -0.153 0.000 1.292 90 I N 3.828 124.427 120.570 0.049 0.000 2.371 90 I HA 0.164 4.334 4.170 0.000 0.000 0.282 90 I C 1.097 177.306 176.117 0.153 0.000 1.031 90 I CA -0.054 61.261 61.300 0.026 0.000 1.180 90 I CB 0.217 38.212 38.000 -0.008 0.000 1.336 90 I HN 0.484 nan 8.210 nan 0.000 0.467 101 P HA 0.393 nan 4.420 nan 0.000 0.278 101 P C -0.868 176.466 177.300 0.055 0.000 1.258 101 P CA -0.403 62.719 63.100 0.036 0.000 0.811 101 P CB 2.253 33.966 31.700 0.020 0.000 1.063 102 S N 0.011 115.758 115.700 0.077 0.000 2.570 102 S HA 0.281 4.752 4.470 0.000 0.000 0.286 102 S C -0.361 174.328 174.600 0.149 0.000 1.143 102 S CA -0.650 57.621 58.200 0.118 0.000 0.921 102 S CB 0.090 63.383 63.200 0.155 0.000 1.108 102 S HN 0.494 nan 8.310 nan 0.000 0.456 103 N N 2.865 121.639 118.700 0.124 0.000 2.257 103 N HA 0.344 5.084 4.740 0.000 0.000 0.200 103 N C -0.167 175.457 175.510 0.189 0.000 1.163 103 N CA -0.191 52.921 53.050 0.105 0.000 0.891 103 N CB 0.300 38.810 38.487 0.038 0.000 1.067 103 N HN 0.544 nan 8.380 nan 0.000 0.497 104 I N 3.414 124.081 120.570 0.162 0.000 2.742 104 I HA 0.011 4.181 4.170 0.000 0.000 0.287 104 I C -2.102 174.114 176.117 0.164 0.000 1.186 104 I CA -1.280 60.094 61.300 0.124 0.000 1.417 104 I CB 0.149 38.189 38.000 0.066 0.000 1.377 104 I HN -0.214 nan 8.210 nan 0.000 0.556 105 P HA -0.091 nan 4.420 nan 0.000 0.249 105 P C -0.436 176.826 177.300 -0.063 0.000 1.140 105 P CA 0.798 63.968 63.100 0.118 0.000 0.803 105 P CB 0.112 31.859 31.700 0.078 0.000 0.745 106 M N 4.670 124.050 119.600 -0.367 0.000 2.725 106 M HA 0.094 4.574 4.480 0.000 0.000 0.322 106 M C 1.262 177.380 176.300 -0.305 0.000 1.393 106 M CA -0.422 54.591 55.300 -0.478 0.000 1.452 106 M CB 0.041 32.078 32.600 -0.939 0.000 1.242 106 M HN 0.292 nan 8.290 nan 0.000 0.487 107 I N -0.964 119.522 120.570 -0.140 0.000 2.700 107 I HA 0.013 4.183 4.170 0.000 0.000 0.261 107 I C 0.587 176.665 176.117 -0.064 0.000 1.219 107 I CA 1.251 62.507 61.300 -0.073 0.000 1.463 107 I CB -0.330 37.650 38.000 -0.034 0.000 1.092 107 I HN 0.626 nan 8.210 nan 0.000 0.452 108 E N 0.426 120.577 120.200 -0.081 0.000 2.380 108 E HA 0.528 4.878 4.350 0.000 0.000 0.281 108 E C -1.587 174.989 176.600 -0.041 0.000 0.999 108 E CA -0.710 55.664 56.400 -0.042 0.000 0.800 108 E CB 1.774 31.469 29.700 -0.008 0.000 1.228 108 E HN 0.228 nan 8.360 nan 0.000 0.436 109 I N 3.621 124.187 120.570 -0.008 0.000 2.595 109 I HA 0.250 4.420 4.170 0.000 0.000 0.276 109 I C -0.784 175.369 176.117 0.059 0.000 1.109 109 I CA -0.667 60.642 61.300 0.015 0.000 1.084 109 I CB 1.330 39.333 38.000 0.004 0.000 1.206 109 I HN 0.252 nan 8.210 nan 0.000 0.486 110 N N 7.246 125.987 118.700 0.068 0.000 2.446 110 N HA 0.411 5.151 4.740 0.000 0.000 0.265 110 N C -2.096 173.447 175.510 0.054 0.000 0.975 110 N CA -2.256 50.845 53.050 0.085 0.000 0.928 110 N CB 2.568 41.108 38.487 0.090 0.000 1.160 110 N HN 0.076 nan 8.380 nan 0.000 0.495 111 P HA -0.092 nan 4.420 nan 0.000 0.219 111 P C 0.981 178.110 177.300 -0.284 0.000 1.146 111 P CA 1.462 64.493 63.100 -0.116 0.000 0.808 111 P CB 0.174 31.649 31.700 -0.376 0.000 0.779 112 T N -4.231 110.167 114.554 -0.259 0.000 3.118 112 T HA 0.041 4.391 4.350 0.000 0.000 0.260 112 T C 0.944 175.582 174.700 -0.104 0.000 1.139 112 T CA 0.196 62.153 62.100 -0.239 0.000 1.085 112 T CB -0.413 68.421 68.868 -0.056 0.000 0.934 112 T HN -0.121 nan 8.240 nan 0.000 0.518 113 R N 2.596 123.088 120.500 -0.014 0.000 2.235 113 R HA 0.492 4.832 4.340 0.000 0.000 0.338 113 R C 0.171 176.486 176.300 0.025 0.000 1.087 113 R CA -0.344 55.776 56.100 0.033 0.000 0.948 113 R CB 0.511 30.849 30.300 0.064 0.000 1.099 113 R HN 0.466 nan 8.270 nan 0.000 0.483 114 V N -0.454 119.447 119.914 -0.022 0.000 3.234 114 V HA 0.763 4.883 4.120 0.000 0.000 0.317 114 V C -0.009 176.092 176.094 0.012 0.000 1.147 114 V CA -0.574 61.727 62.300 0.002 0.000 1.037 114 V CB 2.360 34.118 31.823 -0.108 0.000 1.148 114 V HN 0.523 nan 8.190 nan 0.000 0.455 115 T N 2.699 117.274 114.554 0.035 0.000 2.991 115 T HA 0.584 4.934 4.350 0.000 0.000 0.303 115 T C -1.286 173.429 174.700 0.025 0.000 1.015 115 T CA -0.138 61.973 62.100 0.018 0.000 1.007 115 T CB 1.244 70.125 68.868 0.021 0.000 1.034 115 T HN 0.854 nan 8.240 nan 0.000 0.446 116 L N 4.221 125.450 121.223 0.010 0.000 2.307 116 L HA 0.602 4.942 4.340 0.000 0.000 0.284 116 L C -0.680 176.220 176.870 0.049 0.000 1.023 116 L CA -0.449 54.410 54.840 0.031 0.000 0.810 116 L CB 1.041 43.111 42.059 0.018 0.000 1.231 116 L HN 0.494 nan 8.230 nan 0.000 0.423 117 N N 6.495 125.230 118.700 0.058 0.000 2.400 117 N HA 0.634 5.374 4.740 0.000 0.000 0.288 117 N C -0.943 174.610 175.510 0.072 0.000 1.024 117 N CA -0.250 52.844 53.050 0.073 0.000 0.894 117 N CB 1.938 40.472 38.487 0.078 0.000 1.173 117 N HN 0.616 nan 8.380 nan 0.000 0.487 118 M N 0.570 120.239 119.600 0.115 0.000 2.618 118 M HA 0.313 4.793 4.480 0.000 0.000 0.281 118 M C -0.945 175.401 176.300 0.078 0.000 1.267 118 M CA -0.859 54.470 55.300 0.048 0.000 0.845 118 M CB 2.521 35.160 32.600 0.064 0.000 1.732 118 M HN 0.088 nan 8.290 nan 0.000 0.461 119 E N 1.867 122.015 120.200 -0.086 0.000 2.092 119 E HA 0.470 4.820 4.350 0.000 0.000 0.271 119 E C -1.644 174.895 176.600 -0.103 0.000 0.919 119 E CA -0.023 56.382 56.400 0.007 0.000 0.760 119 E CB 1.033 30.727 29.700 -0.010 0.000 1.106 119 E HN 0.366 nan 8.360 nan 0.000 0.408 120 F N 1.177 121.262 119.950 0.226 0.000 2.449 120 F HA 0.205 4.732 4.527 0.000 0.000 0.342 120 F C 0.940 176.918 175.800 0.297 0.000 1.127 120 F CA -0.863 57.314 58.000 0.294 0.000 0.975 120 F CB 1.331 40.531 39.000 0.333 0.000 1.146 120 F HN 0.175 nan 8.300 nan 0.000 0.444 121 E N 1.282 121.675 120.200 0.321 0.000 2.465 121 E HA -0.008 4.342 4.350 0.000 0.000 0.260 121 E C 0.864 177.407 176.600 -0.096 0.000 0.980 121 E CA 0.291 56.722 56.400 0.051 0.000 0.927 121 E CB 0.637 30.361 29.700 0.041 0.000 0.934 121 E HN 0.740 nan 8.360 nan 0.000 0.459 122 S N 3.167 118.526 115.700 -0.569 0.000 2.402 122 S HA -0.273 4.197 4.470 0.000 0.000 0.229 122 S C 1.748 175.976 174.600 -0.621 0.000 1.021 122 S CA 1.123 58.574 58.200 -1.248 0.000 0.974 122 S CB -0.253 62.412 63.200 -0.892 0.000 0.800 122 S HN 0.696 nan 8.310 nan 0.000 0.484 123 Q N -0.122 119.396 119.800 -0.469 0.000 2.449 123 Q HA -0.147 4.193 4.340 0.000 0.000 0.214 123 Q C 0.649 176.383 176.000 -0.443 0.000 0.986 123 Q CA 1.316 56.843 55.803 -0.460 0.000 0.893 123 Q CB -0.680 27.719 28.738 -0.566 0.000 0.940 123 Q HN 0.757 nan 8.270 nan 0.000 0.477 124 Y N -1.608 118.727 120.300 0.057 0.000 2.481 124 Y HA 0.257 4.807 4.550 0.000 0.000 0.247 124 Y C 1.149 177.227 175.900 0.297 0.000 1.151 124 Y CA -1.097 57.111 58.100 0.179 0.000 1.238 124 Y CB -0.036 38.574 38.460 0.251 0.000 1.179 124 Y HN 0.101 nan 8.280 nan 0.000 0.524 125 Y N 0.306 120.696 120.300 0.150 0.000 2.128 125 Y HA -0.343 4.207 4.550 0.000 0.000 0.284 125 Y C 2.719 178.664 175.900 0.074 0.000 1.154 125 Y CA 1.094 59.251 58.100 0.096 0.000 1.149 125 Y CB -0.211 38.283 38.460 0.057 0.000 0.976 125 Y HN 0.241 nan 8.280 nan 0.000 0.505 126 S N 0.432 116.271 115.700 0.232 0.000 2.374 126 S HA -0.194 4.276 4.470 0.000 0.000 0.227 126 S C 1.741 176.410 174.600 0.114 0.000 1.037 126 S CA 1.241 59.519 58.200 0.129 0.000 1.024 126 S CB -0.775 62.475 63.200 0.083 0.000 0.861 126 S HN 0.306 nan 8.310 nan 0.000 0.456 127 L N 0.363 121.674 121.223 0.147 0.000 2.275 127 L HA 0.176 4.516 4.340 0.000 0.000 0.215 127 L C 2.459 179.458 176.870 0.215 0.000 1.119 127 L CA 1.330 56.253 54.840 0.138 0.000 0.790 127 L CB -1.246 40.860 42.059 0.079 0.000 0.919 127 L HN 0.457 nan 8.230 nan 0.000 0.443 128 M N -0.814 118.897 119.600 0.186 0.000 2.388 128 M HA -0.046 4.434 4.480 0.000 0.000 0.265 128 M C 0.968 177.273 176.300 0.008 0.000 1.088 128 M CA 1.011 56.363 55.300 0.085 0.000 1.134 128 M CB 0.061 32.677 32.600 0.027 0.000 1.384 128 M HN 0.273 nan 8.290 nan 0.000 0.447 129 T N -2.635 111.930 114.554 0.019 0.000 3.393 129 T HA 0.236 4.586 4.350 0.000 0.000 0.255 129 T C 1.075 175.784 174.700 0.016 0.000 1.008 129 T CA -0.037 62.058 62.100 -0.009 0.000 1.053 129 T CB -0.069 68.781 68.868 -0.030 0.000 1.120 129 T HN 0.258 nan 8.240 nan 0.000 0.538 130 S N 1.490 117.209 115.700 0.032 0.000 2.374 130 S HA -0.166 4.304 4.470 0.000 0.000 0.227 130 S C 0.896 175.509 174.600 0.022 0.000 1.037 130 S CA 1.267 59.488 58.200 0.035 0.000 1.024 130 S CB -0.629 62.601 63.200 0.050 0.000 0.861 130 S HN 0.586 nan 8.310 nan 0.000 0.456 131 D N 1.198 121.607 120.400 0.016 0.000 3.051 131 D HA -0.093 4.547 4.640 0.000 0.000 0.218 131 D C -0.219 176.091 176.300 0.015 0.000 1.129 131 D CA 1.009 55.017 54.000 0.013 0.000 0.868 131 D CB -1.891 38.916 40.800 0.011 0.000 1.100 131 D HN 0.745 nan 8.370 nan 0.000 0.429 132 N N -0.312 118.400 118.700 0.020 0.000 2.236 132 N HA 0.297 5.038 4.740 0.000 0.000 0.196 132 N C 1.659 177.182 175.510 0.022 0.000 1.114 132 N CA 0.784 53.846 53.050 0.020 0.000 0.859 132 N CB 0.946 39.446 38.487 0.022 0.000 0.982 132 N HN 0.406 nan 8.380 nan 0.000 0.493 133 G N 1.583 110.398 108.800 0.025 0.000 2.284 133 G HA2 -0.300 3.660 3.960 0.000 0.000 0.230 133 G HA3 -0.300 3.660 3.960 0.000 0.000 0.230 133 G C -0.291 174.638 174.900 0.048 0.000 1.021 133 G CA 0.147 45.267 45.100 0.032 0.000 0.619 133 G HN 0.637 nan 8.290 nan 0.000 0.510 134 D N 0.551 120.978 120.400 0.046 0.000 2.571 134 D HA 0.139 4.779 4.640 0.000 0.000 0.231 134 D C 0.800 177.151 176.300 0.085 0.000 1.133 134 D CA 0.397 54.434 54.000 0.062 0.000 0.862 134 D CB 0.149 40.978 40.800 0.049 0.000 1.179 134 D HN 0.387 nan 8.370 nan 0.000 0.474 135 H N 0.945 120.013 119.070 -0.004 0.000 2.568 135 H HA -0.049 4.507 4.556 0.000 0.000 0.281 135 H C 0.442 175.762 175.328 -0.014 0.000 1.028 135 H CA 1.049 57.092 56.048 -0.009 0.000 1.199 135 H CB 0.195 29.951 29.762 -0.009 0.000 1.352 135 H HN 0.590 nan 8.280 nan 0.000 0.605 136 E N -0.104 120.049 120.200 -0.079 0.000 2.501 136 E HA 0.032 4.382 4.350 0.000 0.000 0.200 136 E C 0.212 176.744 176.600 -0.113 0.000 1.016 136 E CA -0.320 56.002 56.400 -0.130 0.000 0.921 136 E CB 0.236 29.894 29.700 -0.071 0.000 1.034 136 E HN 0.537 nan 8.360 nan 0.000 0.468 137 N N -0.272 118.374 118.700 -0.091 0.000 2.448 137 N HA 0.035 4.775 4.740 0.000 0.000 0.274 137 N C 1.180 176.627 175.510 -0.105 0.000 1.239 137 N CA -0.391 52.618 53.050 -0.069 0.000 0.982 137 N CB 1.087 39.556 38.487 -0.030 0.000 1.199 137 N HN -0.260 nan 8.380 nan 0.000 0.576 138 V N 0.152 120.005 119.914 -0.103 0.000 2.407 138 V HA -0.219 3.901 4.120 0.000 0.000 0.248 138 V C 2.561 178.593 176.094 -0.104 0.000 1.055 138 V CA 2.443 64.666 62.300 -0.128 0.000 1.049 138 V CB -1.386 30.347 31.823 -0.150 0.000 0.662 138 V HN 0.855 nan 8.190 nan 0.000 0.455 139 A N -0.453 122.321 122.820 -0.077 0.000 1.898 139 A HA -0.182 4.138 4.320 0.000 0.000 0.216 139 A C 2.481 180.032 177.584 -0.054 0.000 1.181 139 A CA 2.111 54.115 52.037 -0.055 0.000 0.620 139 A CB -0.640 18.340 19.000 -0.034 0.000 0.819 139 A HN 0.511 nan 8.150 nan 0.000 0.442 140 S N -0.007 115.650 115.700 -0.072 0.000 2.382 140 S HA -0.101 4.369 4.470 0.000 0.000 0.228 140 S C 1.764 176.277 174.600 -0.145 0.000 1.027 140 S CA 1.472 59.615 58.200 -0.094 0.000 0.991 140 S CB -0.493 62.600 63.200 -0.178 0.000 0.823 140 S HN 0.561 nan 8.310 nan 0.000 0.469 141 I N 1.143 121.616 120.570 -0.162 0.000 2.315 141 I HA -0.200 3.970 4.170 0.000 0.000 0.248 141 I C 2.419 178.489 176.117 -0.078 0.000 1.117 141 I CA 1.094 62.311 61.300 -0.138 0.000 1.404 141 I CB -0.401 37.519 38.000 -0.134 0.000 1.071 141 I HN 0.286 nan 8.210 nan 0.000 0.419 142 M N 0.596 120.155 119.600 -0.068 0.000 2.065 142 M HA -0.217 4.263 4.480 0.000 0.000 0.259 142 M C 2.668 178.956 176.300 -0.021 0.000 1.071 142 M CA 2.249 57.523 55.300 -0.044 0.000 1.109 142 M CB -0.523 32.051 32.600 -0.044 0.000 1.313 142 M HN 0.329 nan 8.290 nan 0.000 0.408 143 A N -0.384 122.429 122.820 -0.013 0.000 1.883 143 A HA -0.191 4.129 4.320 0.000 0.000 0.217 143 A C 1.999 179.599 177.584 0.026 0.000 1.186 143 A CA 1.627 53.670 52.037 0.011 0.000 0.624 143 A CB -0.729 18.287 19.000 0.027 0.000 0.822 143 A HN 0.444 nan 8.150 nan 0.000 0.444 144 E N -0.525 119.695 120.200 0.033 0.000 2.516 144 E HA -0.053 4.298 4.350 0.000 0.000 0.199 144 E C 0.400 177.016 176.600 0.026 0.000 1.069 144 E CA 1.147 57.581 56.400 0.056 0.000 0.876 144 E CB -0.083 29.658 29.700 0.068 0.000 0.843 144 E HN 0.584 nan 8.360 nan 0.000 0.530 145 T N -0.588 113.972 114.554 0.010 0.000 3.080 145 T HA 0.052 4.402 4.350 0.000 0.000 0.280 145 T C -0.045 174.665 174.700 0.016 0.000 0.926 145 T CA -0.486 61.620 62.100 0.011 0.000 0.883 145 T CB 0.286 69.150 68.868 -0.006 0.000 1.194 145 T HN 0.017 nan 8.240 nan 0.000 0.541 146 N N 2.471 121.177 118.700 0.011 0.000 2.614 146 N HA -0.130 4.610 4.740 0.000 0.000 0.276 146 N C -0.690 174.831 175.510 0.017 0.000 1.119 146 N CA 1.248 54.306 53.050 0.013 0.000 0.742 146 N CB -0.714 37.783 38.487 0.016 0.000 0.900 146 N HN 0.496 nan 8.380 nan 0.000 0.549 147 T N 0.112 114.668 114.554 0.003 0.000 2.802 147 T HA 0.529 4.879 4.350 0.000 0.000 0.311 147 T C -1.654 173.036 174.700 -0.017 0.000 1.405 147 T CA -0.685 61.413 62.100 -0.002 0.000 1.016 147 T CB 1.165 70.027 68.868 -0.010 0.000 1.352 147 T HN 0.171 nan 8.240 nan 0.000 0.498 148 L N 3.882 125.093 121.223 -0.020 0.000 2.295 148 L HA 0.706 5.046 4.340 0.000 0.000 0.281 148 L C -1.204 175.640 176.870 -0.044 0.000 1.018 148 L CA -0.335 54.486 54.840 -0.030 0.000 0.841 148 L CB 0.353 42.398 42.059 -0.023 0.000 1.218 148 L HN 0.596 nan 8.230 nan 0.000 0.424 149 I N 4.925 125.458 120.570 -0.061 0.000 2.354 149 I HA 0.413 4.583 4.170 0.000 0.000 0.292 149 I C -0.346 175.712 176.117 -0.099 0.000 0.989 149 I CA -0.395 60.854 61.300 -0.085 0.000 1.188 149 I CB 1.395 39.325 38.000 -0.116 0.000 1.342 149 I HN 0.577 nan 8.210 nan 0.000 0.457 150 Q N 6.399 126.140 119.800 -0.097 0.000 2.375 150 Q HA 0.665 5.005 4.340 0.000 0.000 0.271 150 Q C -1.288 174.633 176.000 -0.132 0.000 1.074 150 Q CA -0.864 54.877 55.803 -0.103 0.000 0.808 150 Q CB 3.294 31.989 28.738 -0.071 0.000 1.327 150 Q HN 0.521 nan 8.270 nan 0.000 0.441 151 L N 2.325 123.445 121.223 -0.172 0.000 2.334 151 L HA 0.613 4.953 4.340 0.000 0.000 0.272 151 L C -1.753 175.077 176.870 -0.066 0.000 1.020 151 L CA -1.951 52.743 54.840 -0.243 0.000 0.812 151 L CB 0.694 42.421 42.059 -0.555 0.000 1.264 151 L HN 0.497 nan 8.230 nan 0.000 0.439 160 T N 3.697 118.253 114.554 0.004 0.000 2.829 160 T HA 0.629 4.980 4.350 0.000 0.000 0.280 160 T C -2.726 171.993 174.700 0.032 0.000 0.999 160 T CA -1.042 61.065 62.100 0.011 0.000 0.983 160 T CB 1.790 70.678 68.868 0.032 0.000 0.968 160 T HN -0.009 nan 8.240 nan 0.000 0.446 161 P HA 0.147 nan 4.420 nan 0.000 0.267 161 P C -0.608 176.726 177.300 0.057 0.000 1.200 161 P CA -0.365 62.769 63.100 0.056 0.000 0.772 161 P CB 0.363 32.093 31.700 0.051 0.000 0.855 162 D N 3.032 123.421 120.400 -0.020 0.000 2.344 162 D HA 0.046 4.686 4.640 0.000 0.000 0.253 162 D C -1.329 174.798 176.300 -0.288 0.000 1.255 162 D CA -2.105 51.825 54.000 -0.117 0.000 0.894 162 D CB 0.350 41.132 40.800 -0.029 0.000 1.067 162 D HN 0.188 nan 8.370 nan 0.000 0.492 163 P HA -0.077 nan 4.420 nan 0.000 0.236 163 P C -0.048 176.791 177.300 -0.768 0.000 1.172 163 P CA 0.535 62.890 63.100 -1.242 0.000 0.759 163 P CB -0.007 30.427 31.700 -2.109 0.000 0.843 164 F N -1.272 118.613 119.950 -0.108 0.000 2.791 164 F HA 0.464 4.991 4.527 0.000 0.000 0.316 164 F C 1.958 177.792 175.800 0.057 0.000 1.134 164 F CA -0.936 57.070 58.000 0.010 0.000 1.222 164 F CB -0.785 38.213 39.000 -0.003 0.000 1.034 164 F HN -0.133 nan 8.300 nan 0.000 0.516 165 A N -0.249 122.673 122.820 0.170 0.000 2.019 165 A HA -0.106 4.214 4.320 0.000 0.000 0.219 165 A C 1.543 179.239 177.584 0.186 0.000 1.164 165 A CA 1.474 53.596 52.037 0.143 0.000 0.644 165 A CB -0.216 18.831 19.000 0.079 0.000 0.805 165 A HN 0.476 nan 8.150 nan 0.000 0.449 166 Q N -1.378 118.564 119.800 0.238 0.000 2.088 166 Q HA 0.179 4.519 4.340 0.000 0.000 0.270 166 Q C -0.465 175.750 176.000 0.358 0.000 0.854 166 Q CA -0.148 55.833 55.803 0.297 0.000 1.104 166 Q CB 0.587 29.436 28.738 0.185 0.000 1.251 166 Q HN 0.693 nan 8.270 nan 0.000 0.436 167 Q N 1.516 121.517 119.800 0.335 0.000 2.360 167 Q HA 0.350 4.690 4.340 0.000 0.000 0.254 167 Q C -0.995 175.140 176.000 0.224 0.000 0.975 167 Q CA -0.290 55.691 55.803 0.298 0.000 0.912 167 Q CB 1.142 30.094 28.738 0.357 0.000 1.212 167 Q HN 0.035 nan 8.270 nan 0.000 0.452 168 V N 4.089 124.160 119.914 0.262 0.000 2.407 168 V HA 0.351 4.471 4.120 0.000 0.000 0.278 168 V C 0.360 176.524 176.094 0.117 0.000 1.037 168 V CA -0.537 61.858 62.300 0.159 0.000 0.900 168 V CB 1.247 33.186 31.823 0.193 0.000 0.983 168 V HN 0.923 nan 8.190 nan 0.000 0.459 169 T N 3.079 117.649 114.554 0.027 0.000 2.902 169 T HA 0.797 5.147 4.350 0.000 0.000 0.283 169 T C -0.625 174.071 174.700 -0.006 0.000 1.009 169 T CA -0.601 61.504 62.100 0.009 0.000 1.051 169 T CB 1.436 70.284 68.868 -0.032 0.000 0.999 169 T HN 0.390 nan 8.240 nan 0.000 0.474 170 I N 2.470 123.040 120.570 0.000 0.000 2.476 170 I HA 0.280 4.450 4.170 0.000 0.000 0.281 170 I C -0.195 175.908 176.117 -0.023 0.000 1.040 170 I CA -0.689 60.601 61.300 -0.017 0.000 1.094 170 I CB 1.934 39.928 38.000 -0.009 0.000 1.219 170 I HN 0.696 nan 8.210 nan 0.000 0.450 171 T N 3.868 118.408 114.554 -0.023 0.000 2.902 171 T HA 0.869 5.219 4.350 0.000 0.000 0.283 171 T C 0.335 175.031 174.700 -0.006 0.000 1.009 171 T CA -0.364 61.728 62.100 -0.014 0.000 1.051 171 T CB 2.082 70.945 68.868 -0.009 0.000 0.999 171 T HN 0.971 nan 8.240 nan 0.000 0.474 172 G N 0.816 109.620 108.800 0.006 0.000 2.320 172 G HA2 0.134 4.095 3.960 0.000 0.000 0.274 172 G HA3 0.134 4.095 3.960 0.000 0.000 0.274 172 G C -1.646 173.293 174.900 0.064 0.000 1.324 172 G CA -1.111 44.015 45.100 0.042 0.000 0.957 172 G HN 0.672 nan 8.290 nan 0.000 0.481 173 Y N 1.225 121.524 120.300 -0.003 0.000 2.632 173 Y HA 0.403 4.953 4.550 0.000 0.000 0.329 173 Y C 1.603 177.514 175.900 0.018 0.000 1.174 173 Y CA 0.529 58.644 58.100 0.025 0.000 1.469 173 Y CB 0.384 38.867 38.460 0.039 0.000 1.242 173 Y HN 0.697 nan 8.280 nan 0.000 0.540 174 F N 5.044 124.555 119.950 -0.732 0.000 2.045 174 F HA -0.287 4.240 4.527 0.000 0.000 0.297 174 F C 2.094 177.612 175.800 -0.471 0.000 1.114 174 F CA 2.585 60.205 58.000 -0.633 0.000 1.207 174 F CB -0.785 37.778 39.000 -0.728 0.000 0.964 174 F HN 0.686 nan 8.300 nan 0.000 0.486 175 G N -0.239 108.273 108.800 -0.480 0.000 2.513 175 G HA2 -0.330 3.630 3.960 0.000 0.000 0.219 175 G HA3 -0.330 3.630 3.960 0.000 0.000 0.219 175 G C 1.409 176.299 174.900 -0.017 0.000 1.160 175 G CA 1.268 46.346 45.100 -0.036 0.000 0.767 175 G HN 0.436 nan 8.290 nan 0.000 0.571 176 D N 0.126 120.597 120.400 0.120 0.000 2.097 176 D HA -0.072 4.568 4.640 0.000 0.000 0.197 176 D C 2.848 179.104 176.300 -0.074 0.000 0.984 176 D CA 0.923 54.959 54.000 0.059 0.000 0.826 176 D CB -0.553 40.319 40.800 0.118 0.000 0.973 176 D HN 0.191 nan 8.370 nan 0.000 0.460 177 V N 1.575 121.394 119.914 -0.158 0.000 2.317 177 V HA -0.293 3.828 4.120 0.000 0.000 0.251 177 V C 2.197 178.150 176.094 -0.235 0.000 1.065 177 V CA 2.079 64.259 62.300 -0.201 0.000 1.049 177 V CB -0.574 31.089 31.823 -0.267 0.000 0.651 177 V HN 0.110 nan 8.190 nan 0.000 0.450 178 D N -0.150 120.008 120.400 -0.403 0.000 2.123 178 D HA -0.234 4.406 4.640 0.000 0.000 0.196 178 D C 2.305 178.553 176.300 -0.087 0.000 0.992 178 D CA 1.750 55.590 54.000 -0.267 0.000 0.833 178 D CB -0.181 40.399 40.800 -0.367 0.000 0.954 178 D HN 0.378 nan 8.370 nan 0.000 0.455 179 R N 0.076 120.529 120.500 -0.079 0.000 2.080 179 R HA -0.153 4.187 4.340 0.000 0.000 0.236 179 R C 2.211 178.500 176.300 -0.019 0.000 1.137 179 R CA 1.818 57.902 56.100 -0.027 0.000 0.943 179 R CB -0.545 29.748 30.300 -0.012 0.000 0.846 179 R HN 0.163 nan 8.270 nan 0.000 0.431 180 A N 1.368 124.170 122.820 -0.031 0.000 1.917 180 A HA -0.249 4.071 4.320 0.000 0.000 0.219 180 A C 2.252 179.844 177.584 0.013 0.000 1.182 180 A CA 1.717 53.740 52.037 -0.023 0.000 0.633 180 A CB -0.785 18.194 19.000 -0.036 0.000 0.819 180 A HN 0.524 nan 8.150 nan 0.000 0.448 181 R N -0.801 119.717 120.500 0.030 0.000 2.103 181 R HA -0.220 4.120 4.340 0.000 0.000 0.234 181 R C 2.342 178.706 176.300 0.108 0.000 1.132 181 R CA 2.207 58.366 56.100 0.099 0.000 0.925 181 R CB -0.484 29.870 30.300 0.089 0.000 0.842 181 R HN 0.606 nan 8.270 nan 0.000 0.430 182 M N 0.780 120.418 119.600 0.062 0.000 2.163 182 M HA -0.256 4.224 4.480 0.000 0.000 0.258 182 M C 2.205 178.526 176.300 0.035 0.000 1.071 182 M CA 1.958 57.282 55.300 0.040 0.000 1.093 182 M CB -0.304 32.304 32.600 0.013 0.000 1.285 182 M HN 0.336 nan 8.290 nan 0.000 0.420 183 L N -0.065 121.165 121.223 0.012 0.000 2.013 183 L HA -0.314 4.026 4.340 0.000 0.000 0.212 183 L C 2.802 179.671 176.870 -0.002 0.000 1.073 183 L CA 1.485 56.318 54.840 -0.012 0.000 0.753 183 L CB -0.868 41.167 42.059 -0.041 0.000 0.890 183 L HN 0.502 nan 8.230 nan 0.000 0.432 184 M N -0.838 118.774 119.600 0.020 0.000 2.106 184 M HA -0.207 4.273 4.480 0.000 0.000 0.259 184 M C 2.440 178.847 176.300 0.179 0.000 1.068 184 M CA 1.740 57.055 55.300 0.024 0.000 1.100 184 M CB -1.146 31.472 32.600 0.031 0.000 1.351 184 M HN 0.215 nan 8.290 nan 0.000 0.404 185 R N -0.262 120.386 120.500 0.247 0.000 2.062 185 R HA 0.005 4.345 4.340 0.000 0.000 0.229 185 R C 2.193 178.562 176.300 0.116 0.000 1.128 185 R CA 0.937 57.182 56.100 0.242 0.000 0.960 185 R CB -0.663 29.734 30.300 0.161 0.000 0.855 185 R HN 0.412 nan 8.270 nan 0.000 0.432 186 R N 0.679 121.212 120.500 0.054 0.000 2.096 186 R HA -0.089 4.252 4.340 0.000 0.000 0.240 186 R C 1.879 178.170 176.300 -0.014 0.000 1.139 186 R CA 1.513 57.620 56.100 0.010 0.000 0.952 186 R CB -0.595 29.700 30.300 -0.008 0.000 0.854 186 R HN 0.481 nan 8.270 nan 0.000 0.436 187 N N -0.086 118.592 118.700 -0.037 0.000 2.354 187 N HA -0.071 4.669 4.740 0.000 0.000 0.179 187 N C 0.849 176.253 175.510 -0.176 0.000 1.021 187 N CA -0.064 52.919 53.050 -0.111 0.000 0.887 187 N CB 0.035 38.451 38.487 -0.118 0.000 0.974 187 N HN 0.112 nan 8.380 nan 0.000 0.437 188 C N 2.334 121.602 119.300 -0.054 0.000 2.611 188 C HA -0.006 4.455 4.460 0.000 0.000 0.416 188 C C 0.630 175.547 174.990 -0.122 0.000 1.366 188 C CA -0.371 58.631 59.018 -0.027 0.000 1.761 188 C CB -1.056 26.805 27.740 0.202 0.000 2.619 188 C HN 0.370 nan 8.230 nan 0.000 0.606 189 H N 3.401 122.412 119.070 -0.098 0.000 2.544 189 H HA 0.594 5.150 4.556 0.000 0.000 0.365 189 H C -0.231 174.751 175.328 -0.576 0.000 1.268 189 H CA 0.750 56.644 56.048 -0.256 0.000 1.400 189 H CB 0.664 30.303 29.762 -0.204 0.000 1.538 189 H HN 0.681 nan 8.280 nan 0.000 0.597 190 F N -1.937 117.774 119.950 -0.398 0.000 2.650 190 F HA 0.492 5.019 4.527 0.000 0.000 0.310 190 F C -1.338 174.437 175.800 -0.041 0.000 1.112 190 F CA -0.818 56.935 58.000 -0.412 0.000 0.986 190 F CB 0.943 39.847 39.000 -0.160 0.000 1.285 190 F HN 0.338 nan 8.300 nan 0.000 0.440 191 T N 2.806 117.512 114.554 0.253 0.000 2.945 191 T HA 0.773 5.123 4.350 0.000 0.000 0.286 191 T C -1.319 173.477 174.700 0.159 0.000 1.025 191 T CA -0.746 61.401 62.100 0.078 0.000 1.039 191 T CB 2.005 70.959 68.868 0.143 0.000 1.068 191 T HN 0.680 nan 8.240 nan 0.000 0.497 192 V N 2.257 122.129 119.914 -0.069 0.000 2.851 192 V HA 0.546 4.666 4.120 0.000 0.000 0.307 192 V C -1.666 174.396 176.094 -0.055 0.000 1.129 192 V CA -0.850 61.501 62.300 0.084 0.000 0.932 192 V CB 1.744 33.639 31.823 0.121 0.000 1.024 192 V HN 0.799 nan 8.190 nan 0.000 0.426 193 F N 5.017 125.077 119.950 0.184 0.000 2.436 193 F HA 0.665 5.192 4.527 0.000 0.000 0.340 193 F C 0.236 176.200 175.800 0.274 0.000 1.113 193 F CA -0.480 57.624 58.000 0.174 0.000 1.022 193 F CB 1.853 40.843 39.000 -0.016 0.000 1.128 193 F HN 0.348 nan 8.300 nan 0.000 0.466 194 M N 3.180 123.011 119.600 0.385 0.000 2.268 194 M HA 0.745 5.225 4.480 0.000 0.000 0.344 194 M C -0.737 175.687 176.300 0.206 0.000 1.106 194 M CA -0.596 54.748 55.300 0.074 0.000 1.010 194 M CB 1.284 33.880 32.600 -0.007 0.000 1.649 194 M HN 0.721 nan 8.290 nan 0.000 0.443 195 A N 4.289 127.156 122.820 0.078 0.000 2.440 195 A HA 0.452 4.772 4.320 0.000 0.000 0.251 195 A C -0.249 177.328 177.584 -0.012 0.000 1.089 195 A CA -0.377 51.677 52.037 0.027 0.000 0.779 195 A CB 0.181 19.195 19.000 0.024 0.000 1.022 195 A HN 0.878 nan 8.150 nan 0.000 0.492 196 L N 2.630 123.798 121.223 -0.092 0.000 2.965 196 L HA 0.178 4.518 4.340 0.000 0.000 0.254 196 L C 1.727 178.580 176.870 -0.028 0.000 1.220 196 L CA 0.831 55.660 54.840 -0.018 0.000 1.023 196 L CB -0.223 41.838 42.059 0.003 0.000 1.355 196 L HN 0.730 nan 8.230 nan 0.000 0.545 197 S N -0.189 115.496 115.700 -0.025 0.000 2.326 197 S HA -0.103 4.367 4.470 0.000 0.000 0.211 197 S C 1.783 176.408 174.600 0.041 0.000 1.031 197 S CA 1.000 59.192 58.200 -0.013 0.000 0.985 197 S CB -0.011 63.176 63.200 -0.023 0.000 0.961 197 S HN 0.385 nan 8.310 nan 0.000 0.436 198 K N 1.659 122.127 120.400 0.115 0.000 2.228 198 K HA -0.143 4.177 4.320 0.000 0.000 0.205 198 K C 1.057 177.762 176.600 0.175 0.000 1.045 198 K CA 0.782 57.187 56.287 0.195 0.000 0.931 198 K CB -0.761 31.928 32.500 0.316 0.000 0.727 198 K HN 0.578 nan 8.250 nan 0.000 0.458 199 M N 0.870 120.510 119.600 0.068 0.000 2.235 199 M HA -0.102 4.378 4.480 0.000 0.000 0.336 199 M C 0.157 176.379 176.300 -0.129 0.000 1.146 199 M CA 1.141 56.319 55.300 -0.202 0.000 1.018 199 M CB 0.546 33.004 32.600 -0.237 0.000 1.694 199 M HN -0.127 nan 8.290 nan 0.000 0.451 200 K N 3.118 123.417 120.400 -0.169 0.000 2.335 200 K HA 0.242 4.562 4.320 0.000 0.000 0.195 200 K C 0.423 176.947 176.600 -0.127 0.000 1.058 200 K CA 0.434 56.655 56.287 -0.111 0.000 0.988 200 K CB 0.143 32.591 32.500 -0.086 0.000 0.880 200 K HN 0.859 nan 8.250 nan 0.000 0.513 201 M N 2.547 122.046 119.600 -0.169 0.000 2.185 201 M HA 0.288 4.768 4.480 0.000 0.000 0.357 201 M C -2.417 173.749 176.300 -0.224 0.000 1.260 201 M CA -2.107 53.086 55.300 -0.179 0.000 1.124 201 M CB 0.102 32.590 32.600 -0.187 0.000 1.600 201 M HN -0.270 nan 8.290 nan 0.000 0.467 202 P HA -0.117 nan 4.420 nan 0.000 0.263 202 P C 0.561 177.557 177.300 -0.506 0.000 1.175 202 P CA -0.140 62.707 63.100 -0.422 0.000 0.761 202 P CB 0.611 31.941 31.700 -0.617 0.000 0.794 203 L N 4.896 125.918 121.223 -0.334 0.000 2.010 203 L HA -0.278 4.062 4.340 0.000 0.000 0.219 203 L C 2.621 179.292 176.870 -0.332 0.000 1.077 203 L CA 2.717 57.387 54.840 -0.283 0.000 0.773 203 L CB -1.827 40.107 42.059 -0.207 0.000 0.892 203 L HN 0.626 nan 8.230 nan 0.000 0.436 204 H N -1.500 117.475 119.070 -0.159 0.000 2.426 204 H HA -0.189 4.367 4.556 0.000 0.000 0.298 204 H C 1.981 177.247 175.328 -0.103 0.000 1.107 204 H CA 1.836 57.798 56.048 -0.144 0.000 1.298 204 H CB -0.807 28.898 29.762 -0.095 0.000 1.377 204 H HN 0.685 nan 8.280 nan 0.000 0.519 205 E N 0.073 120.079 120.200 -0.323 0.000 2.216 205 E HA -0.044 4.306 4.350 0.000 0.000 0.192 205 E C 2.095 178.673 176.600 -0.036 0.000 0.988 205 E CA 0.496 56.853 56.400 -0.071 0.000 0.834 205 E CB 0.004 29.580 29.700 -0.206 0.000 0.772 205 E HN 0.595 nan 8.360 nan 0.000 0.479 206 L N 0.385 121.550 121.223 -0.097 0.000 2.068 206 L HA -0.147 4.193 4.340 0.000 0.000 0.204 206 L C 2.278 179.236 176.870 0.147 0.000 1.076 206 L CA 1.052 55.911 54.840 0.031 0.000 0.753 206 L CB -0.092 41.984 42.059 0.029 0.000 0.910 206 L HN 0.179 nan 8.230 nan 0.000 0.439 207 Q N -0.135 119.611 119.800 -0.090 0.000 2.084 207 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 207 Q C 2.281 178.347 176.000 0.109 0.000 0.978 207 Q CA 1.640 57.407 55.803 -0.061 0.000 0.844 207 Q CB -0.335 28.154 28.738 -0.416 0.000 0.898 207 Q HN 0.667 nan 8.270 nan 0.000 0.426 208 A N 0.773 123.638 122.820 0.074 0.000 1.908 208 A HA -0.280 4.040 4.320 0.000 0.000 0.218 208 A C 1.823 179.476 177.584 0.115 0.000 1.181 208 A CA 2.017 54.108 52.037 0.090 0.000 0.627 208 A CB -0.836 18.223 19.000 0.098 0.000 0.818 208 A HN 0.474 nan 8.150 nan 0.000 0.445 209 H N -0.011 119.094 119.070 0.059 0.000 2.321 209 H HA -0.103 4.453 4.556 0.000 0.000 0.300 209 H C 2.087 177.457 175.328 0.071 0.000 1.087 209 H CA 2.584 58.666 56.048 0.056 0.000 1.319 209 H CB -0.297 29.493 29.762 0.048 0.000 1.379 209 H HN 0.310 nan 8.280 nan 0.000 0.501 210 V N -0.237 119.721 119.914 0.073 0.000 2.407 210 V HA -0.151 3.969 4.120 0.000 0.000 0.248 210 V C 2.315 178.396 176.094 -0.023 0.000 1.055 210 V CA 1.940 64.245 62.300 0.008 0.000 1.049 210 V CB -0.416 31.489 31.823 0.137 0.000 0.662 210 V HN 0.184 nan 8.190 nan 0.000 0.455 211 R N 0.604 121.122 120.500 0.029 0.000 2.115 211 R HA 0.023 4.364 4.340 0.000 0.000 0.230 211 R C 2.383 178.670 176.300 -0.023 0.000 1.111 211 R CA 1.682 57.792 56.100 0.017 0.000 0.976 211 R CB -0.733 29.593 30.300 0.043 0.000 0.870 211 R HN 0.748 nan 8.270 nan 0.000 0.445 212 Q N -0.420 119.348 119.800 -0.054 0.000 2.444 212 Q HA 0.083 4.423 4.340 0.000 0.000 0.206 212 Q C -0.469 175.467 176.000 -0.107 0.000 0.948 212 Q CA 0.451 56.215 55.803 -0.064 0.000 0.946 212 Q CB 0.258 28.966 28.738 -0.049 0.000 1.027 212 Q HN 0.273 nan 8.270 nan 0.000 0.513 213 N N 0.709 119.323 118.700 -0.142 0.000 2.651 213 N HA 0.131 4.871 4.740 0.000 0.000 0.277 213 N C -2.755 172.702 175.510 -0.087 0.000 1.787 213 N CA -0.780 52.187 53.050 -0.138 0.000 0.818 213 N CB 0.940 39.278 38.487 -0.248 0.000 1.316 213 N HN 0.064 nan 8.380 nan 0.000 0.503 214 P HA 0.226 nan 4.420 nan 0.000 0.272 214 P C -0.527 176.757 177.300 -0.027 0.000 1.230 214 P CA -0.049 63.031 63.100 -0.033 0.000 0.788 214 P CB 1.509 33.197 31.700 -0.021 0.000 0.949 215 I N 1.865 122.421 120.570 -0.024 0.000 2.476 215 I HA 0.142 4.313 4.170 0.000 0.000 0.281 215 I C 1.795 177.903 176.117 -0.014 0.000 1.040 215 I CA -0.535 60.755 61.300 -0.017 0.000 1.094 215 I CB 1.503 39.491 38.000 -0.020 0.000 1.219 215 I HN 0.327 nan 8.210 nan 0.000 0.450 216 Q N 3.285 123.081 119.800 -0.006 0.000 2.165 216 Q HA -0.272 4.068 4.340 0.000 0.000 0.215 216 Q C 0.842 176.843 176.000 0.000 0.000 1.010 216 Q CA 2.178 57.981 55.803 -0.001 0.000 0.896 216 Q CB -0.222 28.519 28.738 0.005 0.000 0.956 216 Q HN 0.690 nan 8.270 nan 0.000 0.413 217 N N -0.663 118.036 118.700 -0.000 0.000 2.322 217 N HA 0.082 4.822 4.740 0.000 0.000 0.194 217 N C -0.977 174.520 175.510 -0.022 0.000 1.126 217 N CA -0.319 52.731 53.050 0.000 0.000 0.845 217 N CB 0.931 39.421 38.487 0.006 0.000 0.976 217 N HN -0.105 nan 8.380 nan 0.000 0.475 218 V N 1.212 121.106 119.914 -0.035 0.000 2.516 218 V HA 0.120 4.241 4.120 0.000 0.000 0.271 218 V C -0.392 175.659 176.094 -0.071 0.000 0.992 218 V CA -0.797 61.464 62.300 -0.065 0.000 0.857 218 V CB 1.551 33.337 31.823 -0.061 0.000 1.047 218 V HN 0.142 nan 8.190 nan 0.000 0.455 219 E N 5.022 125.169 120.200 -0.087 0.000 2.338 219 E HA 0.536 4.886 4.350 0.000 0.000 0.272 219 E C -0.812 175.717 176.600 -0.118 0.000 1.029 219 E CA -0.369 55.978 56.400 -0.088 0.000 0.872 219 E CB 0.907 30.552 29.700 -0.091 0.000 1.015 219 E HN 0.596 nan 8.360 nan 0.000 0.417 220 M N 2.673 122.206 119.600 -0.112 0.000 2.259 220 M HA 0.336 4.816 4.480 0.000 0.000 0.304 220 M C -1.147 175.036 176.300 -0.195 0.000 1.019 220 M CA -0.700 54.496 55.300 -0.173 0.000 0.922 220 M CB 2.203 34.705 32.600 -0.163 0.000 1.600 220 M HN 0.306 nan 8.290 nan 0.000 0.433 221 S N 2.130 117.677 115.700 -0.255 0.000 2.547 221 S HA 0.641 5.112 4.470 0.000 0.000 0.281 221 S C -1.033 173.420 174.600 -0.245 0.000 1.118 221 S CA -0.687 57.409 58.200 -0.173 0.000 0.947 221 S CB 1.249 64.416 63.200 -0.055 0.000 1.053 221 S HN 0.479 nan 8.310 nan 0.000 0.482 222 F N 1.952 121.944 119.950 0.070 0.000 2.404 222 F HA 0.407 4.934 4.527 0.000 0.000 0.359 222 F C 0.372 176.246 175.800 0.124 0.000 1.134 222 F CA -0.431 57.629 58.000 0.101 0.000 1.160 222 F CB 0.664 39.708 39.000 0.073 0.000 1.186 222 F HN 0.259 nan 8.300 nan 0.000 0.526 223 V N 5.125 125.212 119.914 0.289 0.000 2.483 223 V HA 0.424 4.544 4.120 0.000 0.000 0.295 223 V C -0.499 175.774 176.094 0.298 0.000 1.035 223 V CA -0.570 61.895 62.300 0.274 0.000 0.896 223 V CB 1.356 33.361 31.823 0.305 0.000 0.986 223 V HN 0.756 nan 8.190 nan 0.000 0.447 234 T N 2.984 117.441 114.554 -0.163 0.000 2.918 234 T HA 0.695 5.046 4.350 0.000 0.000 0.283 234 T C -1.083 173.500 174.700 -0.194 0.000 1.001 234 T CA -0.292 61.789 62.100 -0.032 0.000 1.041 234 T CB 0.556 69.467 68.868 0.072 0.000 1.028 234 T HN 0.559 nan 8.240 nan 0.000 0.511 235 Y N 0.469 120.897 120.300 0.213 0.000 2.524 235 Y HA 0.536 5.086 4.550 0.000 0.000 0.347 235 Y C -0.559 175.446 175.900 0.175 0.000 1.005 235 Y CA -1.182 57.053 58.100 0.226 0.000 1.025 235 Y CB 1.508 40.158 38.460 0.317 0.000 1.275 235 Y HN 0.387 nan 8.280 nan 0.000 0.460 236 L N 4.324 125.674 121.223 0.212 0.000 2.259 236 L HA 0.475 4.815 4.340 0.000 0.000 0.288 236 L C -0.134 176.676 176.870 -0.099 0.000 1.051 236 L CA -0.359 54.386 54.840 -0.159 0.000 0.824 236 L CB 0.337 42.251 42.059 -0.242 0.000 1.206 236 L HN 0.602 nan 8.230 nan 0.000 0.429 237 R N 6.058 126.437 120.500 -0.202 0.000 2.242 237 R HA 0.429 4.769 4.340 0.000 0.000 0.334 237 R C -0.940 175.155 176.300 -0.342 0.000 1.071 237 R CA -0.278 55.565 56.100 -0.429 0.000 0.922 237 R CB 0.195 30.208 30.300 -0.477 0.000 1.023 237 R HN 0.707 nan 8.270 nan 0.000 0.458 238 I N 3.183 123.569 120.570 -0.307 0.000 2.392 238 I HA 0.259 4.429 4.170 0.000 0.000 0.295 238 I C 0.193 176.138 176.117 -0.287 0.000 0.985 238 I CA -0.567 60.599 61.300 -0.224 0.000 1.221 238 I CB 2.008 39.934 38.000 -0.123 0.000 1.366 238 I HN 0.533 nan 8.210 nan 0.000 0.467 239 T N 4.522 118.908 114.554 -0.280 0.000 3.071 239 T HA 0.815 5.166 4.350 0.000 0.000 0.311 239 T C -1.117 173.390 174.700 -0.322 0.000 1.042 239 T CA -0.339 61.561 62.100 -0.333 0.000 1.028 239 T CB 1.378 70.112 68.868 -0.224 0.000 1.068 239 T HN 0.868 nan 8.240 nan 0.000 0.451 240 A N 4.143 126.656 122.820 -0.512 0.000 2.583 240 A HA 0.868 5.188 4.320 0.000 0.000 0.289 240 A C -0.701 176.735 177.584 -0.246 0.000 1.151 240 A CA -1.064 50.803 52.037 -0.283 0.000 0.695 240 A CB 1.367 20.203 19.000 -0.272 0.000 1.290 240 A HN 0.865 nan 8.150 nan 0.000 0.419 241 R N 0.287 120.728 120.500 -0.098 0.000 2.539 241 R HA 0.198 4.538 4.340 0.000 0.000 0.275 241 R C 1.036 177.383 176.300 0.078 0.000 1.077 241 R CA 0.027 56.034 56.100 -0.154 0.000 1.097 241 R CB 0.819 30.982 30.300 -0.229 0.000 1.018 241 R HN 0.989 nan 8.270 nan 0.000 0.483 242 E N 3.017 123.304 120.200 0.145 0.000 2.035 242 E HA -0.327 4.023 4.350 0.000 0.000 0.204 242 E C 1.340 178.009 176.600 0.115 0.000 1.025 242 E CA 2.398 58.914 56.400 0.193 0.000 0.835 242 E CB 0.076 29.824 29.700 0.080 0.000 0.764 242 E HN 0.578 nan 8.360 nan 0.000 0.457 243 K N -0.316 120.110 120.400 0.043 0.000 2.286 243 K HA -0.137 4.183 4.320 0.000 0.000 0.203 243 K C 0.992 177.620 176.600 0.046 0.000 1.045 243 K CA 1.556 57.858 56.287 0.025 0.000 0.935 243 K CB -0.155 32.345 32.500 -0.001 0.000 0.737 243 K HN 0.066 nan 8.250 nan 0.000 0.460 244 N N 1.377 120.116 118.700 0.066 0.000 2.276 244 N HA -0.030 4.710 4.740 0.000 0.000 0.212 244 N C 1.006 176.588 175.510 0.119 0.000 1.127 244 N CA 0.151 53.244 53.050 0.072 0.000 0.834 244 N CB 0.649 39.155 38.487 0.031 0.000 1.014 244 N HN 0.425 nan 8.380 nan 0.000 0.491 245 Q N 0.406 120.311 119.800 0.175 0.000 2.112 245 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 245 Q C 1.813 177.891 176.000 0.130 0.000 0.987 245 Q CA 1.443 57.377 55.803 0.219 0.000 0.858 245 Q CB -0.100 28.709 28.738 0.118 0.000 0.905 245 Q HN 0.490 nan 8.270 nan 0.000 0.420 246 H N 0.140 119.226 119.070 0.027 0.000 2.456 246 H HA -0.091 4.465 4.556 0.000 0.000 0.296 246 H C 1.364 176.696 175.328 0.007 0.000 1.079 246 H CA 1.583 57.634 56.048 0.005 0.000 1.322 246 H CB 0.333 30.092 29.762 -0.005 0.000 1.388 246 H HN 0.430 nan 8.280 nan 0.000 0.538 247 E N 0.276 120.505 120.200 0.048 0.000 2.107 247 E HA -0.105 4.245 4.350 0.000 0.000 0.191 247 E C 2.444 179.005 176.600 -0.066 0.000 0.982 247 E CA 0.557 56.950 56.400 -0.010 0.000 0.809 247 E CB 0.128 29.852 29.700 0.039 0.000 0.756 247 E HN 0.366 nan 8.360 nan 0.000 0.459 248 L N 1.099 122.298 121.223 -0.040 0.000 2.005 248 L HA -0.159 4.182 4.340 0.000 0.000 0.207 248 L C 2.252 179.067 176.870 -0.091 0.000 1.072 248 L CA 1.278 56.084 54.840 -0.057 0.000 0.744 248 L CB -0.136 41.911 42.059 -0.021 0.000 0.895 248 L HN 0.063 nan 8.230 nan 0.000 0.433 249 I N -0.192 120.314 120.570 -0.106 0.000 2.163 249 I HA -0.321 3.849 4.170 0.000 0.000 0.243 249 I C 2.533 178.557 176.117 -0.154 0.000 1.085 249 I CA 1.609 62.815 61.300 -0.155 0.000 1.347 249 I CB -0.454 37.455 38.000 -0.153 0.000 1.044 249 I HN 0.387 nan 8.210 nan 0.000 0.408 250 E N 1.390 121.457 120.200 -0.222 0.000 2.070 250 E HA -0.247 4.103 4.350 0.000 0.000 0.197 250 E C 2.135 178.690 176.600 -0.074 0.000 1.004 250 E CA 1.932 58.221 56.400 -0.185 0.000 0.805 250 E CB -0.232 29.308 29.700 -0.267 0.000 0.744 250 E HN 0.435 nan 8.360 nan 0.000 0.451 251 A N 0.674 123.457 122.820 -0.061 0.000 1.883 251 A HA -0.100 4.220 4.320 0.000 0.000 0.217 251 A C 2.434 180.038 177.584 0.032 0.000 1.186 251 A CA 2.264 54.295 52.037 -0.009 0.000 0.624 251 A CB -1.093 17.895 19.000 -0.020 0.000 0.822 251 A HN 0.406 nan 8.150 nan 0.000 0.444 252 A N -0.867 121.962 122.820 0.015 0.000 2.067 252 A HA -0.076 4.244 4.320 0.000 0.000 0.219 252 A C 2.053 179.739 177.584 0.169 0.000 1.158 252 A CA 1.633 53.735 52.037 0.109 0.000 0.661 252 A CB -0.298 18.649 19.000 -0.088 0.000 0.801 252 A HN 0.559 nan 8.150 nan 0.000 0.452 253 K N -0.727 119.717 120.400 0.074 0.000 2.186 253 K HA 0.018 4.339 4.320 0.000 0.000 0.202 253 K C 2.224 178.883 176.600 0.099 0.000 1.052 253 K CA 0.624 56.965 56.287 0.090 0.000 0.965 253 K CB -0.048 32.469 32.500 0.028 0.000 0.746 253 K HN 0.406 nan 8.250 nan 0.000 0.457 254 R N 0.968 121.516 120.500 0.079 0.000 2.070 254 R HA -0.073 4.267 4.340 0.000 0.000 0.232 254 R C 2.333 178.692 176.300 0.099 0.000 1.138 254 R CA 1.260 57.408 56.100 0.081 0.000 0.936 254 R CB -0.654 29.696 30.300 0.084 0.000 0.839 254 R HN 0.096 nan 8.270 nan 0.000 0.429 255 L N 1.220 122.517 121.223 0.123 0.000 2.089 255 L HA -0.292 4.049 4.340 0.000 0.000 0.213 255 L C 2.210 179.160 176.870 0.133 0.000 1.079 255 L CA 1.208 56.120 54.840 0.120 0.000 0.758 255 L CB -0.651 41.503 42.059 0.159 0.000 0.891 255 L HN 0.327 nan 8.230 nan 0.000 0.433 256 N N -0.188 118.641 118.700 0.216 0.000 2.058 256 N HA -0.232 4.508 4.740 0.000 0.000 0.191 256 N C 1.743 177.409 175.510 0.261 0.000 1.037 256 N CA 1.527 54.772 53.050 0.325 0.000 0.848 256 N CB -0.200 38.455 38.487 0.281 0.000 1.021 256 N HN 0.421 nan 8.380 nan 0.000 0.422 257 E N 0.693 120.985 120.200 0.153 0.000 2.035 257 E HA -0.210 4.140 4.350 0.000 0.000 0.204 257 E C 1.948 178.574 176.600 0.043 0.000 1.025 257 E CA 1.469 57.929 56.400 0.100 0.000 0.835 257 E CB -0.097 29.643 29.700 0.066 0.000 0.764 257 E HN 0.124 nan 8.360 nan 0.000 0.457 258 I N 0.966 121.532 120.570 -0.007 0.000 2.194 258 I HA -0.287 3.883 4.170 0.000 0.000 0.246 258 I C 2.277 178.286 176.117 -0.179 0.000 1.093 258 I CA 1.291 62.533 61.300 -0.096 0.000 1.355 258 I CB -0.311 37.594 38.000 -0.158 0.000 1.046 258 I HN 0.247 nan 8.210 nan 0.000 0.413 259 L N -1.783 119.295 121.223 -0.242 0.000 2.554 259 L HA 0.084 4.424 4.340 0.000 0.000 0.226 259 L C -0.098 176.157 176.870 -1.024 0.000 1.137 259 L CA 0.166 54.632 54.840 -0.622 0.000 0.863 259 L CB -0.108 41.504 42.059 -0.746 0.000 0.985 259 L HN 0.067 nan 8.230 nan 0.000 0.451 268 N N 2.239 120.923 118.700 -0.026 0.000 2.696 268 N HA -0.199 4.541 4.740 0.000 0.000 0.256 268 N C -0.397 175.093 175.510 -0.033 0.000 1.031 268 N CA 1.200 54.254 53.050 0.007 0.000 0.730 268 N CB -1.172 37.319 38.487 0.005 0.000 0.894 268 N HN 0.587 nan 8.380 nan 0.000 0.544 269 N N -0.828 117.808 118.700 -0.108 0.000 2.204 269 N HA 0.096 4.836 4.740 0.000 0.000 0.219 269 N C -0.743 174.547 175.510 -0.366 0.000 1.151 269 N CA 0.007 52.911 53.050 -0.243 0.000 0.867 269 N CB 0.339 38.593 38.487 -0.388 0.000 1.043 269 N HN 0.164 nan 8.380 nan 0.000 0.516 270 F N 0.844 120.843 119.950 0.082 0.000 2.520 270 F HA 0.498 5.025 4.527 0.000 0.000 0.322 270 F C 0.243 176.087 175.800 0.073 0.000 1.103 270 F CA -0.432 57.628 58.000 0.099 0.000 0.926 270 F CB 2.297 41.343 39.000 0.077 0.000 1.154 270 F HN -0.268 nan 8.300 nan 0.000 0.453 271 T N 4.330 119.055 114.554 0.286 0.000 2.893 271 T HA 0.647 4.997 4.350 0.000 0.000 0.293 271 T C -1.416 173.326 174.700 0.070 0.000 1.027 271 T CA -0.578 61.569 62.100 0.079 0.000 0.988 271 T CB 1.850 70.651 68.868 -0.111 0.000 1.043 271 T HN 0.555 nan 8.240 nan 0.000 0.461 272 L N 2.409 123.614 121.223 -0.030 0.000 2.381 272 L HA 0.618 4.959 4.340 0.000 0.000 0.268 272 L C -1.175 175.656 176.870 -0.066 0.000 0.997 272 L CA -0.713 54.164 54.840 0.061 0.000 0.818 272 L CB 1.624 43.777 42.059 0.157 0.000 1.310 272 L HN 0.794 nan 8.230 nan 0.000 0.416 273 H N 4.516 123.747 119.070 0.268 0.000 2.539 273 H HA 0.252 4.808 4.556 0.000 0.000 0.247 273 H C -1.025 174.436 175.328 0.221 0.000 1.363 273 H CA -0.450 55.703 56.048 0.176 0.000 1.371 273 H CB 0.544 30.346 29.762 0.067 0.000 1.438 273 H HN 0.452 nan 8.280 nan 0.000 0.523 274 F N 2.960 123.036 119.950 0.210 0.000 2.518 274 F HA 0.131 4.658 4.527 0.000 0.000 0.359 274 F C 0.562 176.448 175.800 0.143 0.000 1.118 274 F CA -0.309 57.801 58.000 0.183 0.000 1.287 274 F CB 0.818 39.906 39.000 0.145 0.000 1.132 274 F HN 0.285 nan 8.300 nan 0.000 0.587 275 T N 6.435 120.661 114.554 -0.547 0.000 2.809 275 T HA 0.557 4.907 4.350 0.000 0.000 0.296 275 T C -0.858 173.543 174.700 -0.498 0.000 1.015 275 T CA -0.816 61.076 62.100 -0.346 0.000 0.954 275 T CB 0.927 69.649 68.868 -0.244 0.000 0.950 275 T HN 0.627 nan 8.240 nan 0.000 0.450 276 L N 2.812 123.961 121.223 -0.124 0.000 2.358 276 L HA 0.726 5.066 4.340 0.000 0.000 0.268 276 L C 0.116 177.073 176.870 0.145 0.000 1.032 276 L CA -0.245 54.641 54.840 0.076 0.000 0.805 276 L CB 2.020 44.292 42.059 0.355 0.000 1.253 276 L HN 0.728 nan 8.230 nan 0.000 0.452 277 S N 0.927 116.752 115.700 0.209 0.000 2.474 277 S HA 0.136 4.606 4.470 0.000 0.000 0.276 277 S C 1.169 175.868 174.600 0.165 0.000 1.227 277 S CA -0.192 58.124 58.200 0.194 0.000 1.050 277 S CB 0.960 64.319 63.200 0.264 0.000 0.939 277 S HN 0.843 nan 8.310 nan 0.000 0.490 278 T N 2.560 117.178 114.554 0.106 0.000 2.714 278 T HA -0.265 4.085 4.350 0.000 0.000 0.268 278 T C 1.377 176.022 174.700 -0.091 0.000 1.036 278 T CA 1.766 63.865 62.100 -0.002 0.000 1.148 278 T CB -0.609 68.270 68.868 0.017 0.000 0.856 278 T HN 0.706 nan 8.240 nan 0.000 0.462 279 Y N 0.955 121.108 120.300 -0.244 0.000 2.132 279 Y HA -0.282 4.268 4.550 0.000 0.000 0.280 279 Y C 1.623 177.256 175.900 -0.444 0.000 1.193 279 Y CA 1.431 59.270 58.100 -0.434 0.000 1.157 279 Y CB -0.473 37.547 38.460 -0.734 0.000 0.966 279 Y HN 0.392 nan 8.280 nan 0.000 0.511 280 Y N -2.036 118.308 120.300 0.074 0.000 2.461 280 Y HA 0.056 4.606 4.550 0.000 0.000 0.277 280 Y C 1.932 177.788 175.900 -0.074 0.000 1.182 280 Y CA -0.125 57.984 58.100 0.014 0.000 1.276 280 Y CB -0.173 38.332 38.460 0.075 0.000 1.087 280 Y HN -0.100 nan 8.280 nan 0.000 0.519 281 V N 1.041 120.911 119.914 -0.072 0.000 2.332 281 V HA -0.331 3.789 4.120 0.000 0.000 0.248 281 V C 1.870 177.878 176.094 -0.144 0.000 1.055 281 V CA 2.425 64.601 62.300 -0.208 0.000 1.038 281 V CB -0.550 30.963 31.823 -0.517 0.000 0.651 281 V HN 0.580 nan 8.190 nan 0.000 0.450 282 D N -1.118 119.197 120.400 -0.141 0.000 2.363 282 D HA -0.152 4.488 4.640 0.000 0.000 0.226 282 D C 1.836 178.099 176.300 -0.062 0.000 1.020 282 D CA 0.726 54.656 54.000 -0.116 0.000 0.892 282 D CB -0.090 40.610 40.800 -0.165 0.000 0.900 282 D HN 0.536 nan 8.370 nan 0.000 0.531 283 Q N -0.341 119.472 119.800 0.021 0.000 2.378 283 Q HA 0.127 4.467 4.340 0.000 0.000 0.229 283 Q C 1.210 177.319 176.000 0.182 0.000 0.882 283 Q CA 0.165 56.030 55.803 0.104 0.000 0.936 283 Q CB 0.717 29.532 28.738 0.130 0.000 1.092 283 Q HN 0.212 nan 8.270 nan 0.000 0.535 284 V N 0.365 120.325 119.914 0.076 0.000 2.627 284 V HA -0.053 4.067 4.120 0.000 0.000 0.239 284 V C 1.967 178.017 176.094 -0.073 0.000 1.077 284 V CA 0.569 62.849 62.300 -0.033 0.000 1.103 284 V CB 0.008 31.827 31.823 -0.006 0.000 0.802 284 V HN 0.300 nan 8.190 nan 0.000 0.482 285 L N -0.020 121.169 121.223 -0.057 0.000 2.162 285 L HA 0.377 4.718 4.340 0.000 0.000 0.205 285 L C 1.087 177.968 176.870 0.019 0.000 1.086 285 L CA 1.812 56.588 54.840 -0.106 0.000 0.778 285 L CB -1.226 40.700 42.059 -0.222 0.000 0.928 285 L HN 0.604 nan 8.230 nan 0.000 0.446 286 G N -0.395 108.457 108.800 0.088 0.000 2.440 286 G HA2 0.014 3.974 3.960 0.000 0.000 0.684 286 G HA3 0.014 3.974 3.960 0.000 0.000 0.684 286 G C -0.517 174.374 174.900 -0.015 0.000 1.309 286 G CA -0.249 44.929 45.100 0.130 0.000 0.931 286 G HN 0.369 nan 8.290 nan 0.000 0.612 287 S N -1.673 113.984 115.700 -0.071 0.000 2.811 287 S HA 0.802 5.272 4.470 0.000 0.000 0.311 287 S C 1.650 176.215 174.600 -0.059 0.000 1.152 287 S CA 0.727 58.876 58.200 -0.084 0.000 0.864 287 S CB 1.305 64.425 63.200 -0.134 0.000 1.226 287 S HN 2.371 nan 8.310 nan 0.000 0.541 288 S N 0.283 115.950 115.700 -0.055 0.000 2.500 288 S HA -0.081 4.389 4.470 0.000 0.000 0.239 288 S C 1.272 175.846 174.600 -0.043 0.000 0.989 288 S CA 1.034 59.212 58.200 -0.036 0.000 0.951 288 S CB -0.964 62.216 63.200 -0.034 0.000 0.759 288 S HN 1.235 nan 8.310 nan 0.000 0.523 289 S N 0.320 115.976 115.700 -0.073 0.000 2.602 289 S HA 0.375 4.845 4.470 0.000 0.000 0.240 289 S C 0.392 174.933 174.600 -0.098 0.000 0.992 289 S CA -0.048 58.106 58.200 -0.077 0.000 0.971 289 S CB -0.082 63.066 63.200 -0.087 0.000 0.855 289 S HN 0.728 nan 8.310 nan 0.000 0.481 290 T N -2.008 112.492 114.554 -0.090 0.000 2.778 290 T HA 0.835 5.185 4.350 0.000 0.000 0.293 290 T C -0.206 174.534 174.700 0.067 0.000 1.144 290 T CA -0.501 61.558 62.100 -0.069 0.000 1.010 290 T CB 1.048 69.726 68.868 -0.316 0.000 1.325 290 T HN 0.410 nan 8.240 nan 0.000 0.515 291 A N 0.282 123.219 122.820 0.195 0.000 2.313 291 A HA 0.574 4.894 4.320 0.000 0.000 0.261 291 A C 0.037 177.743 177.584 0.203 0.000 1.090 291 A CA -0.668 51.475 52.037 0.177 0.000 0.807 291 A CB -0.076 19.024 19.000 0.167 0.000 1.055 291 A HN 0.802 nan 8.150 nan 0.000 0.492 292 Q N 0.610 120.485 119.800 0.125 0.000 2.322 292 Q HA 0.345 4.685 4.340 0.000 0.000 0.256 292 Q C 0.298 176.330 176.000 0.054 0.000 0.960 292 Q CA -0.222 55.646 55.803 0.108 0.000 0.934 292 Q CB 1.191 30.000 28.738 0.118 0.000 1.200 292 Q HN 0.684 nan 8.270 nan 0.000 0.435 293 L N 1.526 122.731 121.223 -0.029 0.000 2.313 293 L HA -0.095 4.246 4.340 0.000 0.000 0.214 293 L C 1.714 178.584 176.870 -0.002 0.000 1.119 293 L CA 0.351 55.107 54.840 -0.141 0.000 0.809 293 L CB -0.183 41.571 42.059 -0.508 0.000 0.933 293 L HN 0.773 nan 8.230 nan 0.000 0.449 294 M N 0.052 119.665 119.600 0.022 0.000 2.077 294 M HA -0.073 4.407 4.480 0.000 0.000 0.261 294 M C -0.034 176.343 176.300 0.129 0.000 1.070 294 M CA 1.721 57.073 55.300 0.087 0.000 1.125 294 M CB -2.349 30.316 32.600 0.108 0.000 1.339 294 M HN -0.036 nan 8.290 nan 0.000 0.409 295 P HA -0.147 nan 4.420 nan 0.000 0.218 295 P C 1.957 179.305 177.300 0.081 0.000 1.154 295 P CA 1.332 64.496 63.100 0.106 0.000 0.872 295 P CB -0.177 31.581 31.700 0.096 0.000 0.790 296 V N -0.735 119.232 119.914 0.088 0.000 2.380 296 V HA -0.256 3.864 4.120 0.000 0.000 0.251 296 V C 2.301 178.404 176.094 0.015 0.000 1.063 296 V CA 1.668 64.004 62.300 0.060 0.000 1.055 296 V CB -1.029 30.873 31.823 0.131 0.000 0.657 296 V HN 0.113 nan 8.190 nan 0.000 0.455 297 I N -0.454 120.167 120.570 0.086 0.000 2.252 297 I HA -0.208 3.963 4.170 0.000 0.000 0.245 297 I C 2.527 178.685 176.117 0.068 0.000 1.102 297 I CA 1.456 62.802 61.300 0.076 0.000 1.385 297 I CB -0.413 37.692 38.000 0.175 0.000 1.064 297 I HN 0.379 nan 8.210 nan 0.000 0.414 298 E N 0.511 120.756 120.200 0.075 0.000 2.118 298 E HA -0.272 4.078 4.350 0.000 0.000 0.195 298 E C 2.272 178.894 176.600 0.036 0.000 0.992 298 E CA 1.192 57.629 56.400 0.062 0.000 0.804 298 E CB -0.071 29.670 29.700 0.069 0.000 0.741 298 E HN 0.281 nan 8.360 nan 0.000 0.458 299 R N 0.650 121.162 120.500 0.019 0.000 2.090 299 R HA -0.057 4.283 4.340 0.000 0.000 0.228 299 R C 2.043 178.334 176.300 -0.016 0.000 1.110 299 R CA 0.912 57.011 56.100 -0.000 0.000 0.973 299 R CB 0.110 30.404 30.300 -0.011 0.000 0.869 299 R HN 0.043 nan 8.270 nan 0.000 0.440 300 E N -0.892 119.287 120.200 -0.034 0.000 2.285 300 E HA -0.049 4.301 4.350 0.000 0.000 0.194 300 E C 1.075 177.692 176.600 0.028 0.000 0.997 300 E CA 1.599 57.972 56.400 -0.044 0.000 0.845 300 E CB 0.400 30.007 29.700 -0.156 0.000 0.782 300 E HN 0.489 nan 8.360 nan 0.000 0.491 301 T N -3.773 110.810 114.554 0.048 0.000 3.043 301 T HA 0.059 4.410 4.350 0.000 0.000 0.272 301 T C 0.462 175.179 174.700 0.028 0.000 0.990 301 T CA 0.277 62.406 62.100 0.048 0.000 0.897 301 T CB 0.197 69.102 68.868 0.062 0.000 1.111 301 T HN -0.101 nan 8.240 nan 0.000 0.529 302 T N 2.440 117.010 114.554 0.026 0.000 3.803 302 T HA -0.160 4.190 4.350 0.000 0.000 0.376 302 T C 0.203 174.921 174.700 0.030 0.000 0.761 302 T CA 1.062 63.176 62.100 0.023 0.000 1.962 302 T CB -2.685 66.192 68.868 0.015 0.000 1.780 302 T HN 1.046 nan 8.240 nan 0.000 0.771 303 T N -1.681 112.897 114.554 0.040 0.000 2.916 303 T HA 0.793 5.143 4.350 0.000 0.000 0.292 303 T C -0.199 174.534 174.700 0.054 0.000 1.064 303 T CA -1.241 60.887 62.100 0.047 0.000 1.011 303 T CB 2.064 70.963 68.868 0.051 0.000 1.152 303 T HN 0.301 nan 8.240 nan 0.000 0.510 304 I N 1.864 122.467 120.570 0.055 0.000 2.359 304 I HA 0.369 4.539 4.170 0.000 0.000 0.284 304 I C -0.575 175.588 176.117 0.077 0.000 1.018 304 I CA -0.796 60.538 61.300 0.056 0.000 1.173 304 I CB 0.917 38.941 38.000 0.039 0.000 1.326 304 I HN 0.514 nan 8.210 nan 0.000 0.462 305 I N 6.307 126.943 120.570 0.110 0.000 2.306 305 I HA 0.207 4.377 4.170 0.000 0.000 0.288 305 I C 0.375 176.614 176.117 0.203 0.000 1.036 305 I CA -0.054 61.350 61.300 0.174 0.000 1.221 305 I CB 0.986 39.115 38.000 0.216 0.000 1.385 305 I HN 0.552 nan 8.210 nan 0.000 0.472 306 S N 6.272 122.058 115.700 0.143 0.000 2.578 306 S HA 0.842 5.312 4.470 0.000 0.000 0.301 306 S C -0.875 173.787 174.600 0.102 0.000 1.091 306 S CA -0.569 57.614 58.200 -0.029 0.000 1.032 306 S CB 1.869 65.030 63.200 -0.065 0.000 1.064 306 S HN 0.522 nan 8.310 nan 0.000 0.508 307 Y N -1.755 118.562 120.300 0.029 0.000 2.624 307 Y HA 0.759 5.309 4.550 0.000 0.000 0.334 307 Y C -2.688 173.203 175.900 -0.016 0.000 1.155 307 Y CA -2.165 55.914 58.100 -0.036 0.000 1.046 307 Y CB -0.677 37.813 38.460 0.050 0.000 1.316 307 Y HN 0.649 nan 8.280 nan 0.000 0.457 319 N N -1.082 117.644 118.700 0.043 0.000 2.967 319 N HA -0.162 4.578 4.740 0.000 0.000 0.218 319 N C -0.583 174.958 175.510 0.051 0.000 0.870 319 N CA 1.371 54.445 53.050 0.040 0.000 1.030 319 N CB -0.470 38.033 38.487 0.026 0.000 1.027 319 N HN 0.274 nan 8.380 nan 0.000 0.603 320 I N 0.792 121.400 120.570 0.064 0.000 2.534 320 I HA 0.204 4.374 4.170 0.000 0.000 0.286 320 I C -1.002 175.190 176.117 0.126 0.000 1.094 320 I CA -0.438 60.900 61.300 0.062 0.000 1.055 320 I CB 1.168 39.166 38.000 -0.005 0.000 1.225 320 I HN 0.003 nan 8.210 nan 0.000 0.435 321 Y N 5.415 125.720 120.300 0.007 0.000 2.331 321 Y HA 0.386 4.936 4.550 0.000 0.000 0.338 321 Y C 0.272 176.197 175.900 0.042 0.000 0.992 321 Y CA -0.473 57.647 58.100 0.034 0.000 1.121 321 Y CB 1.298 39.791 38.460 0.055 0.000 1.184 321 Y HN 0.588 nan 8.280 nan 0.000 0.469 322 E N 6.663 126.690 120.200 -0.288 0.000 2.134 322 E HA 0.407 4.757 4.350 0.000 0.000 0.278 322 E C -1.320 175.186 176.600 -0.158 0.000 0.959 322 E CA -0.475 55.828 56.400 -0.161 0.000 0.783 322 E CB 0.679 30.293 29.700 -0.143 0.000 1.095 322 E HN 0.698 nan 8.360 nan 0.000 0.399 323 I N 5.171 125.793 120.570 0.087 0.000 2.328 323 I HA 0.229 4.400 4.170 0.000 0.000 0.287 323 I C 0.007 176.261 176.117 0.228 0.000 1.012 323 I CA -0.604 60.811 61.300 0.192 0.000 1.195 323 I CB 1.293 39.468 38.000 0.291 0.000 1.350 323 I HN 0.338 nan 8.210 nan 0.000 0.464 324 K N 6.565 127.084 120.400 0.199 0.000 2.211 324 K HA 0.631 4.951 4.320 0.000 0.000 0.275 324 K C -1.357 175.313 176.600 0.118 0.000 1.024 324 K CA -0.413 55.971 56.287 0.162 0.000 0.887 324 K CB 1.358 33.946 32.500 0.146 0.000 1.084 324 K HN 0.396 nan 8.250 nan 0.000 0.463 325 V N 5.049 125.004 119.914 0.069 0.000 2.656 325 V HA 0.472 4.592 4.120 0.000 0.000 0.307 325 V C -0.561 175.561 176.094 0.046 0.000 1.051 325 V CA -0.872 61.470 62.300 0.070 0.000 0.893 325 V CB 1.571 33.438 31.823 0.074 0.000 0.999 325 V HN 0.675 nan 8.190 nan 0.000 0.426 326 V N 1.464 121.414 119.914 0.059 0.000 3.078 326 V HA 1.154 5.274 4.120 0.000 0.000 0.311 326 V C -0.129 176.013 176.094 0.081 0.000 1.138 326 V CA 0.287 62.630 62.300 0.072 0.000 1.007 326 V CB 1.639 33.495 31.823 0.055 0.000 1.045 326 V HN 1.791 nan 8.190 nan 0.000 0.432 327 G N 2.112 110.980 108.800 0.113 0.000 2.357 327 G HA2 0.133 4.093 3.960 0.000 0.000 0.289 327 G HA3 0.133 4.093 3.960 0.000 0.000 0.289 327 G C -1.316 173.690 174.900 0.177 0.000 1.302 327 G CA -0.629 44.533 45.100 0.103 0.000 0.936 327 G HN 1.162 nan 8.290 nan 0.000 0.513 328 N N -0.389 118.394 118.700 0.139 0.000 2.329 328 N HA 0.165 4.905 4.740 0.000 0.000 0.237 328 N C 1.552 177.148 175.510 0.144 0.000 1.258 328 N CA 0.040 53.201 53.050 0.185 0.000 0.866 328 N CB 0.685 39.226 38.487 0.089 0.000 1.102 328 N HN 0.636 nan 8.380 nan 0.000 0.440 329 I N 1.102 121.718 120.570 0.075 0.000 2.163 329 I HA -0.288 3.882 4.170 0.000 0.000 0.243 329 I C 1.266 177.282 176.117 -0.168 0.000 1.085 329 I CA 1.757 62.883 61.300 -0.290 0.000 1.347 329 I CB -0.256 37.346 38.000 -0.663 0.000 1.044 329 I HN 0.471 nan 8.210 nan 0.000 0.408 330 D N 0.269 120.606 120.400 -0.105 0.000 2.144 330 D HA -0.168 4.472 4.640 0.000 0.000 0.199 330 D C 1.819 178.062 176.300 -0.094 0.000 0.984 330 D CA 1.516 55.458 54.000 -0.096 0.000 0.834 330 D CB -0.451 40.311 40.800 -0.063 0.000 0.955 330 D HN 0.510 nan 8.370 nan 0.000 0.465 331 N N 0.344 119.011 118.700 -0.055 0.000 2.080 331 N HA -0.104 4.636 4.740 0.000 0.000 0.189 331 N C 2.059 177.531 175.510 -0.063 0.000 1.036 331 N CA 0.660 53.683 53.050 -0.046 0.000 0.846 331 N CB -0.596 37.890 38.487 -0.002 0.000 1.015 331 N HN -0.022 nan 8.380 nan 0.000 0.423 332 V N 1.449 121.342 119.914 -0.035 0.000 2.282 332 V HA -0.209 3.911 4.120 0.000 0.000 0.249 332 V C 2.167 178.201 176.094 -0.099 0.000 1.057 332 V CA 1.467 63.750 62.300 -0.029 0.000 1.032 332 V CB -0.750 31.089 31.823 0.027 0.000 0.645 332 V HN 0.315 nan 8.190 nan 0.000 0.447 333 L N -0.708 120.425 121.223 -0.149 0.000 2.131 333 L HA -0.176 4.164 4.340 0.000 0.000 0.210 333 L C 2.548 179.243 176.870 -0.292 0.000 1.092 333 L CA 1.346 56.040 54.840 -0.244 0.000 0.759 333 L CB -0.523 41.378 42.059 -0.264 0.000 0.903 333 L HN 0.275 nan 8.230 nan 0.000 0.435 334 K N 0.427 120.658 120.400 -0.282 0.000 2.103 334 K HA -0.018 4.302 4.320 0.000 0.000 0.204 334 K C 2.121 178.400 176.600 -0.535 0.000 1.052 334 K CA 1.210 57.226 56.287 -0.450 0.000 0.945 334 K CB -0.293 31.979 32.500 -0.380 0.000 0.722 334 K HN 0.197 nan 8.250 nan 0.000 0.443 335 A N 0.868 123.533 122.820 -0.259 0.000 1.883 335 A HA -0.232 4.088 4.320 0.000 0.000 0.217 335 A C 2.167 179.658 177.584 -0.154 0.000 1.186 335 A CA 1.991 53.960 52.037 -0.114 0.000 0.624 335 A CB -0.615 18.369 19.000 -0.026 0.000 0.822 335 A HN 0.371 nan 8.150 nan 0.000 0.444 336 R N -1.058 119.324 120.500 -0.196 0.000 2.103 336 R HA -0.193 4.147 4.340 0.000 0.000 0.242 336 R C 2.438 178.590 176.300 -0.247 0.000 1.142 336 R CA 1.664 57.630 56.100 -0.224 0.000 0.960 336 R CB -0.274 29.902 30.300 -0.206 0.000 0.858 336 R HN 0.357 nan 8.270 nan 0.000 0.439 337 R N -0.041 120.287 120.500 -0.287 0.000 2.070 337 R HA -0.155 4.185 4.340 0.000 0.000 0.233 337 R C 2.055 178.316 176.300 -0.066 0.000 1.137 337 R CA 1.775 57.739 56.100 -0.227 0.000 0.945 337 R CB -0.889 29.199 30.300 -0.354 0.000 0.845 337 R HN 0.323 nan 8.270 nan 0.000 0.430 338 Y N 0.861 121.127 120.300 -0.056 0.000 2.128 338 Y HA -0.148 4.402 4.550 0.000 0.000 0.284 338 Y C 2.471 178.451 175.900 0.134 0.000 1.154 338 Y CA 0.773 58.901 58.100 0.047 0.000 1.149 338 Y CB -0.906 37.535 38.460 -0.033 0.000 0.976 338 Y HN 0.003 nan 8.280 nan 0.000 0.505 339 I N -0.465 120.163 120.570 0.096 0.000 2.118 339 I HA -0.399 3.771 4.170 0.000 0.000 0.241 339 I C 2.410 178.407 176.117 -0.200 0.000 1.070 339 I CA 1.777 63.000 61.300 -0.128 0.000 1.327 339 I CB -0.484 37.266 38.000 -0.416 0.000 1.034 339 I HN 0.211 nan 8.210 nan 0.000 0.405 340 M N 0.004 119.458 119.600 -0.243 0.000 2.267 340 M HA -0.228 4.253 4.480 0.000 0.000 0.263 340 M C 1.411 177.694 176.300 -0.028 0.000 1.063 340 M CA 1.468 56.688 55.300 -0.135 0.000 1.090 340 M CB -0.582 31.976 32.600 -0.071 0.000 1.392 340 M HN 0.213 nan 8.290 nan 0.000 0.422 341 D N 0.448 120.895 120.400 0.079 0.000 2.350 341 D HA -0.045 4.595 4.640 0.000 0.000 0.216 341 D C 1.788 178.144 176.300 0.093 0.000 0.968 341 D CA 0.991 55.075 54.000 0.140 0.000 0.894 341 D CB -0.072 40.947 40.800 0.366 0.000 0.909 341 D HN 0.407 nan 8.370 nan 0.000 0.520 342 L N 0.071 121.257 121.223 -0.061 0.000 2.529 342 L HA 0.120 4.460 4.340 0.000 0.000 0.223 342 L C 0.808 177.590 176.870 -0.146 0.000 1.113 342 L CA -0.113 54.613 54.840 -0.190 0.000 0.861 342 L CB 0.116 41.961 42.059 -0.355 0.000 1.012 342 L HN -0.107 nan 8.230 nan 0.000 0.461 343 L N 2.241 123.390 121.223 -0.124 0.000 2.514 343 L HA 0.055 4.395 4.340 0.000 0.000 0.280 343 L C -1.860 174.878 176.870 -0.220 0.000 1.223 343 L CA -1.230 53.520 54.840 -0.151 0.000 0.864 343 L CB -0.078 41.918 42.059 -0.105 0.000 1.118 343 L HN -0.133 nan 8.230 nan 0.000 0.494 344 P HA 0.349 nan 4.420 nan 0.000 0.281 344 P C -1.056 176.114 177.300 -0.217 0.000 1.249 344 P CA -0.270 62.662 63.100 -0.280 0.000 0.810 344 P CB 1.397 32.865 31.700 -0.385 0.000 1.008 345 I N -1.667 118.810 120.570 -0.155 0.000 2.994 345 I HA 0.767 4.937 4.170 0.000 0.000 0.306 345 I C -0.678 175.415 176.117 -0.040 0.000 1.195 345 I CA -1.002 60.241 61.300 -0.095 0.000 1.001 345 I CB 2.464 40.394 38.000 -0.117 0.000 1.244 345 I HN 0.406 nan 8.210 nan 0.000 0.437 346 S N 3.845 119.553 115.700 0.013 0.000 2.596 346 S HA 0.776 5.246 4.470 0.000 0.000 0.270 346 S C -0.967 173.680 174.600 0.079 0.000 1.155 346 S CA -0.821 57.410 58.200 0.051 0.000 0.827 346 S CB 2.154 65.395 63.200 0.068 0.000 1.130 346 S HN 0.969 nan 8.310 nan 0.000 0.467 347 M N 1.863 121.531 119.600 0.114 0.000 2.206 347 M HA 0.561 5.041 4.480 0.000 0.000 0.272 347 M C -1.901 174.532 176.300 0.222 0.000 1.012 347 M CA -0.243 55.145 55.300 0.146 0.000 0.986 347 M CB 0.946 33.633 32.600 0.145 0.000 1.740 347 M HN 0.941 nan 8.290 nan 0.000 0.472 348 C N 4.547 123.956 119.300 0.182 0.000 2.358 348 C HA 0.982 5.442 4.460 0.000 0.000 0.354 348 C C -0.750 174.425 174.990 0.309 0.000 1.183 348 C CA -0.431 58.667 59.018 0.133 0.000 2.150 348 C CB 0.816 28.577 27.740 0.035 0.000 2.361 348 C HN 0.889 nan 8.230 nan 0.000 0.535 349 F N -0.454 119.499 119.950 0.006 0.000 2.765 349 F HA 0.432 4.959 4.527 0.000 0.000 0.313 349 F C -1.366 174.437 175.800 0.005 0.000 1.136 349 F CA -1.060 56.941 58.000 0.000 0.000 0.952 349 F CB 0.417 39.420 39.000 0.005 0.000 1.268 349 F HN 0.384 nan 8.300 nan 0.000 0.441 350 N N 2.044 120.802 118.700 0.096 0.000 2.443 350 N HA 0.742 5.483 4.740 0.000 0.000 0.295 350 N C -1.457 174.119 175.510 0.110 0.000 1.076 350 N CA -0.443 52.616 53.050 0.014 0.000 0.919 350 N CB 2.594 41.090 38.487 0.016 0.000 1.176 350 N HN 0.914 nan 8.380 nan 0.000 0.487 351 I N 0.226 120.832 120.570 0.060 0.000 2.692 351 I HA 0.255 4.425 4.170 0.000 0.000 0.293 351 I C -0.883 175.272 176.117 0.062 0.000 1.200 351 I CA -0.750 60.611 61.300 0.102 0.000 1.036 351 I CB 1.774 39.870 38.000 0.159 0.000 1.258 351 I HN 0.188 nan 8.210 nan 0.000 0.421 352 K N 4.749 125.193 120.400 0.075 0.000 2.218 352 K HA 0.256 4.576 4.320 0.000 0.000 0.276 352 K C 0.559 177.192 176.600 0.054 0.000 1.022 352 K CA -0.360 55.962 56.287 0.059 0.000 0.946 352 K CB 0.792 33.329 32.500 0.062 0.000 1.000 352 K HN 0.544 nan 8.250 nan 0.000 0.468 353 N N 0.883 119.606 118.700 0.038 0.000 2.037 353 N HA -0.236 4.504 4.740 0.000 0.000 0.196 353 N C 1.655 177.185 175.510 0.033 0.000 1.034 353 N CA 2.353 55.419 53.050 0.027 0.000 0.861 353 N CB -0.472 38.026 38.487 0.019 0.000 1.039 353 N HN 0.780 nan 8.380 nan 0.000 0.427 354 T N -2.563 112.011 114.554 0.033 0.000 3.052 354 T HA -0.107 4.243 4.350 0.000 0.000 0.270 354 T C 0.609 175.332 174.700 0.037 0.000 1.147 354 T CA 1.384 63.500 62.100 0.027 0.000 1.089 354 T CB -0.213 68.667 68.868 0.020 0.000 0.875 354 T HN 0.071 nan 8.240 nan 0.000 0.541 355 D N -0.220 120.224 120.400 0.073 0.000 2.398 355 D HA 0.373 5.014 4.640 0.000 0.000 0.210 355 D C 0.316 176.711 176.300 0.159 0.000 1.094 355 D CA 0.019 54.105 54.000 0.142 0.000 0.839 355 D CB 0.207 41.142 40.800 0.225 0.000 0.963 355 D HN 0.474 nan 8.370 nan 0.000 0.506 356 M N -0.131 119.518 119.600 0.083 0.000 2.359 356 M HA 0.482 4.962 4.480 0.000 0.000 0.322 356 M C 1.158 177.480 176.300 0.037 0.000 1.166 356 M CA -0.548 54.783 55.300 0.053 0.000 1.067 356 M CB 1.850 34.466 32.600 0.027 0.000 1.523 356 M HN -0.079 nan 8.290 nan 0.000 0.467 357 A N 0.589 123.421 122.820 0.020 0.000 1.861 357 A HA 0.041 4.361 4.320 0.000 0.000 0.212 357 A C 0.598 178.185 177.584 0.006 0.000 1.199 357 A CA 0.994 53.040 52.037 0.014 0.000 0.613 357 A CB 0.138 19.143 19.000 0.008 0.000 0.846 357 A HN 0.740 nan 8.150 nan 0.000 0.446 358 E N 1.180 121.379 120.200 -0.002 0.000 2.969 358 E HA 0.366 4.716 4.350 0.000 0.000 0.213 358 E C -2.370 174.217 176.600 -0.023 0.000 1.107 358 E CA -1.690 54.704 56.400 -0.010 0.000 1.007 358 E CB -0.213 29.480 29.700 -0.011 0.000 1.326 358 E HN 0.389 nan 8.360 nan 0.000 0.432 367 I N 1.718 122.360 120.570 0.120 0.000 2.845 367 I HA -0.095 4.075 4.170 0.000 0.000 0.296 367 I C 0.691 176.883 176.117 0.125 0.000 1.216 367 I CA 0.731 62.096 61.300 0.108 0.000 1.438 367 I CB 0.205 38.245 38.000 0.067 0.000 1.342 367 I HN 0.307 nan 8.210 nan 0.000 0.577 368 H N 7.559 126.650 119.070 0.034 0.000 2.524 368 H HA 0.663 5.219 4.556 0.000 0.000 0.353 368 H C -0.976 174.325 175.328 -0.045 0.000 1.136 368 H CA -0.618 55.416 56.048 -0.022 0.000 1.193 368 H CB 1.890 31.647 29.762 -0.008 0.000 1.558 368 H HN 0.496 nan 8.280 nan 0.000 0.515 369 M N 4.382 123.942 119.600 -0.066 0.000 2.484 369 M HA 0.443 4.923 4.480 0.000 0.000 0.289 369 M C -1.209 175.122 176.300 0.052 0.000 1.206 369 M CA -0.567 54.753 55.300 0.033 0.000 0.892 369 M CB 3.065 35.655 32.600 -0.016 0.000 1.712 369 M HN 0.365 nan 8.290 nan 0.000 0.462 370 I N 2.440 123.096 120.570 0.143 0.000 2.722 370 I HA 0.540 4.710 4.170 0.000 0.000 0.295 370 I C -1.284 174.939 176.117 0.176 0.000 1.161 370 I CA -0.669 60.714 61.300 0.139 0.000 1.032 370 I CB 2.811 40.883 38.000 0.121 0.000 1.244 370 I HN 0.614 nan 8.210 nan 0.000 0.421 371 I N 3.826 124.498 120.570 0.170 0.000 2.418 371 I HA 0.272 4.442 4.170 0.000 0.000 0.287 371 I C -0.695 175.475 176.117 0.088 0.000 1.008 371 I CA -0.378 61.000 61.300 0.131 0.000 1.104 371 I CB 1.905 40.002 38.000 0.161 0.000 1.264 371 I HN 0.542 nan 8.210 nan 0.000 0.438 372 D N 3.772 124.210 120.400 0.063 0.000 2.423 372 D HA 0.134 4.774 4.640 0.000 0.000 0.255 372 D C 0.758 177.087 176.300 0.049 0.000 1.174 372 D CA -0.144 53.889 54.000 0.056 0.000 1.008 372 D CB 1.148 41.980 40.800 0.053 0.000 1.101 372 D HN 0.435 nan 8.370 nan 0.000 0.516 373 E N -0.832 119.397 120.200 0.050 0.000 2.515 373 E HA 0.017 4.368 4.350 0.000 0.000 0.201 373 E C 0.808 177.439 176.600 0.051 0.000 1.071 373 E CA 0.404 56.834 56.400 0.051 0.000 0.880 373 E CB 0.095 29.826 29.700 0.051 0.000 0.828 373 E HN 0.083 nan 8.360 nan 0.000 0.540 374 S N -0.812 114.914 115.700 0.043 0.000 2.554 374 S HA 0.249 4.719 4.470 0.000 0.000 0.226 374 S C 1.357 175.962 174.600 0.008 0.000 0.980 374 S CA 0.306 58.528 58.200 0.036 0.000 0.939 374 S CB 0.804 64.024 63.200 0.034 0.000 0.832 374 S HN 0.488 nan 8.310 nan 0.000 0.486 375 G N 1.743 110.544 108.800 0.002 0.000 2.184 375 G HA2 -0.214 3.746 3.960 0.000 0.000 0.264 375 G HA3 -0.214 3.746 3.960 0.000 0.000 0.264 375 G C 0.029 174.889 174.900 -0.066 0.000 0.975 375 G CA -0.164 44.915 45.100 -0.035 0.000 0.642 375 G HN 0.434 nan 8.290 nan 0.000 0.536 376 I N 1.303 121.851 120.570 -0.037 0.000 2.441 376 I HA 0.412 4.582 4.170 0.000 0.000 0.287 376 I C 0.884 177.000 176.117 -0.003 0.000 1.049 376 I CA -1.011 60.273 61.300 -0.027 0.000 1.381 376 I CB 0.957 38.963 38.000 0.010 0.000 1.409 376 I HN 0.033 nan 8.210 nan 0.000 0.523 377 I N 6.691 127.257 120.570 -0.007 0.000 2.362 377 I HA 0.248 4.418 4.170 0.000 0.000 0.289 377 I C -0.427 175.736 176.117 0.077 0.000 0.994 377 I CA -0.808 60.510 61.300 0.030 0.000 1.158 377 I CB 1.898 39.880 38.000 -0.031 0.000 1.315 377 I HN 0.307 nan 8.210 nan 0.000 0.451 378 L N 8.149 129.435 121.223 0.106 0.000 2.309 378 L HA 0.492 4.832 4.340 0.000 0.000 0.282 378 L C -0.527 176.402 176.870 0.100 0.000 1.036 378 L CA -0.063 54.838 54.840 0.101 0.000 0.806 378 L CB 1.084 43.204 42.059 0.101 0.000 1.220 378 L HN 0.505 nan 8.230 nan 0.000 0.429 379 K N 5.770 126.207 120.400 0.062 0.000 2.426 379 K HA 0.607 4.927 4.320 0.000 0.000 0.254 379 K C -1.649 174.955 176.600 0.006 0.000 0.936 379 K CA -0.528 55.794 56.287 0.057 0.000 0.801 379 K CB 1.230 33.768 32.500 0.064 0.000 1.139 379 K HN 0.687 nan 8.250 nan 0.000 0.424 380 M N 3.428 123.049 119.600 0.035 0.000 2.142 380 M HA 0.221 4.701 4.480 0.000 0.000 0.299 380 M C -0.976 175.344 176.300 0.033 0.000 0.960 380 M CA -0.686 54.617 55.300 0.004 0.000 0.920 380 M CB 2.078 34.681 32.600 0.004 0.000 1.541 380 M HN 0.489 nan 8.290 nan 0.000 0.429 381 T N 5.144 119.700 114.554 0.004 0.000 2.781 381 T HA 0.338 4.688 4.350 0.000 0.000 0.305 381 T C -2.368 172.342 174.700 0.016 0.000 1.001 381 T CA -1.227 60.885 62.100 0.020 0.000 0.950 381 T CB 0.431 69.306 68.868 0.012 0.000 0.955 381 T HN 0.393 nan 8.240 nan 0.000 0.471 382 P HA 0.102 nan 4.420 nan 0.000 0.261 382 P C -0.506 176.809 177.300 0.024 0.000 1.203 382 P CA -0.091 63.025 63.100 0.027 0.000 0.767 382 P CB 0.312 32.035 31.700 0.037 0.000 0.785 383 S N 2.575 118.289 115.700 0.023 0.000 2.599 383 S HA 0.768 5.238 4.470 0.000 0.000 0.294 383 S C -0.099 174.529 174.600 0.046 0.000 1.094 383 S CA -0.868 57.351 58.200 0.032 0.000 0.931 383 S CB 1.844 65.061 63.200 0.028 0.000 1.093 383 S HN 0.408 nan 8.310 nan 0.000 0.488 384 V N -0.646 119.304 119.914 0.059 0.000 2.789 384 V HA 0.698 4.818 4.120 0.000 0.000 0.311 384 V C -1.436 174.737 176.094 0.131 0.000 1.073 384 V CA -1.016 61.330 62.300 0.078 0.000 0.921 384 V CB 1.323 33.171 31.823 0.041 0.000 1.009 384 V HN 0.972 nan 8.190 nan 0.000 0.426 385 Y N 2.667 122.972 120.300 0.008 0.000 2.367 385 Y HA 0.615 5.165 4.550 0.000 0.000 0.342 385 Y C 0.091 175.995 175.900 0.007 0.000 0.979 385 Y CA -0.983 57.122 58.100 0.008 0.000 1.161 385 Y CB 1.237 39.704 38.460 0.011 0.000 1.155 385 Y HN 0.858 nan 8.280 nan 0.000 0.503 386 E N 8.835 128.816 120.200 -0.364 0.000 2.101 386 E HA 0.303 4.653 4.350 0.000 0.000 0.260 386 E C -2.606 173.668 176.600 -0.543 0.000 0.897 386 E CA -2.162 54.002 56.400 -0.393 0.000 0.744 386 E CB 1.048 30.654 29.700 -0.158 0.000 1.140 386 E HN 0.519 nan 8.360 nan 0.000 0.419 387 P HA -0.007 nan 4.420 nan 0.000 0.269 387 P C -0.897 176.291 177.300 -0.188 0.000 1.215 387 P CA 0.182 63.028 63.100 -0.423 0.000 0.780 387 P CB 0.837 32.356 31.700 -0.301 0.000 0.898 395 V N 6.496 126.454 119.914 0.073 0.000 2.326 395 V HA 0.562 4.682 4.120 0.000 0.000 0.281 395 V C -2.099 174.064 176.094 0.115 0.000 1.015 395 V CA -1.508 60.871 62.300 0.131 0.000 0.823 395 V CB 1.486 33.458 31.823 0.247 0.000 1.009 395 V HN 0.522 nan 8.190 nan 0.000 0.436 396 P HA 0.434 nan 4.420 nan 0.000 0.287 396 P C -0.806 176.525 177.300 0.052 0.000 1.294 396 P CA -0.115 63.018 63.100 0.055 0.000 0.776 396 P CB 1.617 33.338 31.700 0.035 0.000 0.889 397 L N 2.045 123.297 121.223 0.049 0.000 2.170 397 L HA 0.740 5.080 4.340 0.000 0.000 0.247 397 L C -0.921 175.959 176.870 0.017 0.000 1.078 397 L CA -1.052 53.809 54.840 0.035 0.000 0.936 397 L CB 1.916 43.998 42.059 0.038 0.000 1.528 397 L HN 0.109 nan 8.230 nan 0.000 0.455 398 N N -0.445 118.254 118.700 -0.002 0.000 2.260 398 N HA 0.377 5.118 4.740 0.000 0.000 0.293 398 N C -1.729 173.735 175.510 -0.078 0.000 1.058 398 N CA -0.365 52.666 53.050 -0.031 0.000 0.824 398 N CB 2.288 40.752 38.487 -0.038 0.000 1.551 398 N HN 0.622 nan 8.380 nan 0.000 0.475 399 C N 1.979 121.228 119.300 -0.084 0.000 2.227 399 C HA 0.624 5.084 4.460 0.000 0.000 0.333 399 C C 1.164 176.027 174.990 -0.212 0.000 1.145 399 C CA -0.635 58.304 59.018 -0.131 0.000 1.643 399 C CB -1.335 26.363 27.740 -0.069 0.000 2.185 399 C HN 0.652 nan 8.230 nan 0.000 0.497 400 A N 3.205 125.759 122.820 -0.443 0.000 2.264 400 A HA 0.847 5.167 4.320 0.000 0.000 0.304 400 A C 0.053 177.348 177.584 -0.482 0.000 1.100 400 A CA -0.259 51.441 52.037 -0.561 0.000 0.839 400 A CB 0.799 19.185 19.000 -1.024 0.000 1.121 400 A HN 0.800 nan 8.150 nan 0.000 0.496 401 S N 0.341 115.894 115.700 -0.244 0.000 2.605 401 S HA 0.470 4.940 4.470 0.000 0.000 0.279 401 S C -1.642 172.992 174.600 0.057 0.000 1.166 401 S CA -0.597 57.570 58.200 -0.055 0.000 0.975 401 S CB 0.346 63.539 63.200 -0.012 0.000 1.111 401 S HN 0.552 nan 8.310 nan 0.000 0.465 402 L N 4.626 125.937 121.223 0.146 0.000 2.289 402 L HA 0.656 4.997 4.340 0.000 0.000 0.285 402 L C 0.180 177.104 176.870 0.090 0.000 1.049 402 L CA -0.060 54.869 54.840 0.148 0.000 0.804 402 L CB 1.226 43.419 42.059 0.222 0.000 1.195 402 L HN 0.730 nan 8.230 nan 0.000 0.428 403 R N 1.569 122.098 120.500 0.049 0.000 2.807 403 R HA 0.852 5.192 4.340 0.000 0.000 0.276 403 R C -0.380 175.892 176.300 -0.047 0.000 0.979 403 R CA -0.451 55.653 56.100 0.007 0.000 0.928 403 R CB 2.301 32.610 30.300 0.014 0.000 1.191 403 R HN 0.709 nan 8.270 nan 0.000 0.471 404 S N 0.086 115.730 115.700 -0.093 0.000 2.862 404 S HA 0.318 4.788 4.470 0.000 0.000 0.287 404 S C -1.724 172.746 174.600 -0.216 0.000 1.239 404 S CA -0.801 57.302 58.200 -0.162 0.000 1.307 404 S CB 0.386 63.469 63.200 -0.194 0.000 1.317 404 S HN 0.441 nan 8.310 nan 0.000 0.423 405 K N 0.962 121.156 120.400 -0.344 0.000 2.259 405 K HA 0.470 4.791 4.320 0.000 0.000 0.249 405 K C 0.674 176.969 176.600 -0.509 0.000 0.942 405 K CA -0.873 55.191 56.287 -0.372 0.000 0.816 405 K CB 1.285 33.604 32.500 -0.302 0.000 1.155 405 K HN 0.493 nan 8.250 nan 0.000 0.428 406 E N 1.391 121.348 120.200 -0.404 0.000 2.095 406 E HA -0.265 4.085 4.350 0.000 0.000 0.212 406 E C 1.702 177.745 176.600 -0.930 0.000 1.044 406 E CA 2.256 58.316 56.400 -0.567 0.000 0.857 406 E CB -0.311 29.113 29.700 -0.461 0.000 0.764 406 E HN 0.700 nan 8.360 nan 0.000 0.462 407 F N 1.299 120.817 119.950 -0.720 0.000 2.307 407 F HA -0.110 4.417 4.527 0.000 0.000 0.301 407 F C 1.453 177.047 175.800 -0.344 0.000 1.076 407 F CA 1.282 58.934 58.000 -0.580 0.000 1.383 407 F CB -0.436 38.404 39.000 -0.267 0.000 1.055 407 F HN -0.132 nan 8.300 nan 0.000 0.526 408 N N 0.476 118.484 118.700 -1.153 0.000 2.279 408 N HA 0.058 4.798 4.740 0.000 0.000 0.226 408 N C 1.307 176.570 175.510 -0.411 0.000 1.126 408 N CA 0.001 52.588 53.050 -0.772 0.000 0.846 408 N CB -0.504 37.394 38.487 -0.982 0.000 1.050 408 N HN 0.353 nan 8.380 nan 0.000 0.502 409 I N 0.550 120.892 120.570 -0.380 0.000 2.423 409 I HA -0.228 3.943 4.170 0.000 0.000 0.254 409 I C 2.033 177.903 176.117 -0.413 0.000 1.151 409 I CA 1.366 62.440 61.300 -0.376 0.000 1.421 409 I CB -0.040 37.780 38.000 -0.300 0.000 1.079 409 I HN 0.125 nan 8.210 nan 0.000 0.431 410 K N 0.234 120.522 120.400 -0.186 0.000 1.985 410 K HA -0.200 4.120 4.320 0.000 0.000 0.210 410 K C 2.046 178.628 176.600 -0.030 0.000 1.047 410 K CA 1.339 57.575 56.287 -0.084 0.000 0.932 410 K CB -0.064 32.458 32.500 0.036 0.000 0.716 410 K HN 0.080 nan 8.250 nan 0.000 0.439 411 K N 1.041 121.427 120.400 -0.022 0.000 2.280 411 K HA -0.134 4.186 4.320 0.000 0.000 0.202 411 K C 2.037 178.663 176.600 0.044 0.000 1.047 411 K CA 0.740 57.039 56.287 0.019 0.000 0.942 411 K CB -0.282 32.219 32.500 0.001 0.000 0.739 411 K HN 0.292 nan 8.250 nan 0.000 0.457 412 L N -0.057 121.164 121.223 -0.004 0.000 2.217 412 L HA -0.145 4.195 4.340 0.000 0.000 0.211 412 L C 1.862 178.920 176.870 0.314 0.000 1.107 412 L CA 1.095 55.989 54.840 0.091 0.000 0.783 412 L CB -0.107 41.963 42.059 0.018 0.000 0.919 412 L HN 0.052 nan 8.230 nan 0.000 0.442 413 Y N -0.137 120.253 120.300 0.149 0.000 2.286 413 Y HA -0.134 4.416 4.550 0.000 0.000 0.293 413 Y C 3.024 179.043 175.900 0.197 0.000 1.124 413 Y CA 1.254 59.487 58.100 0.222 0.000 1.178 413 Y CB -1.395 37.241 38.460 0.293 0.000 1.010 413 Y HN 0.377 nan 8.280 nan 0.000 0.536 414 T N -2.086 112.646 114.554 0.298 0.000 2.904 414 T HA -0.047 4.303 4.350 0.000 0.000 0.267 414 T C 2.163 176.953 174.700 0.150 0.000 1.059 414 T CA 1.019 63.232 62.100 0.187 0.000 1.137 414 T CB -0.546 68.398 68.868 0.127 0.000 0.879 414 T HN 0.168 nan 8.240 nan 0.000 0.467 415 A N 0.602 123.519 122.820 0.162 0.000 1.902 415 A HA -0.016 4.304 4.320 0.000 0.000 0.217 415 A C 2.157 179.827 177.584 0.143 0.000 1.181 415 A CA 1.685 53.803 52.037 0.134 0.000 0.623 415 A CB -1.362 17.720 19.000 0.137 0.000 0.818 415 A HN 0.620 nan 8.150 nan 0.000 0.443 416 Y N 0.351 120.670 120.300 0.031 0.000 2.053 416 Y HA -0.315 4.235 4.550 0.000 0.000 0.277 416 Y C 2.584 178.387 175.900 -0.163 0.000 1.159 416 Y CA 2.418 60.450 58.100 -0.114 0.000 1.125 416 Y CB -0.880 37.414 38.460 -0.276 0.000 0.969 416 Y HN 0.501 nan 8.280 nan 0.000 0.492 417 Q N 0.322 120.059 119.800 -0.106 0.000 2.133 417 Q HA -0.289 4.051 4.340 0.000 0.000 0.208 417 Q C 2.074 178.001 176.000 -0.122 0.000 0.991 417 Q CA 2.521 58.265 55.803 -0.098 0.000 0.867 417 Q CB -0.164 28.648 28.738 0.124 0.000 0.911 417 Q HN 0.553 nan 8.270 nan 0.000 0.417 418 K N -0.658 119.712 120.400 -0.050 0.000 2.148 418 K HA -0.074 4.246 4.320 0.000 0.000 0.204 418 K C 1.954 178.521 176.600 -0.055 0.000 1.050 418 K CA 1.225 57.496 56.287 -0.026 0.000 0.942 418 K CB 0.131 32.641 32.500 0.016 0.000 0.724 418 K HN 0.090 nan 8.250 nan 0.000 0.446 419 V N 1.347 121.205 119.914 -0.093 0.000 2.809 419 V HA -0.103 4.017 4.120 0.000 0.000 0.256 419 V C 0.798 176.811 176.094 -0.135 0.000 1.080 419 V CA 0.780 63.037 62.300 -0.072 0.000 1.102 419 V CB -0.294 31.539 31.823 0.016 0.000 0.705 419 V HN 0.144 nan 8.190 nan 0.000 0.475 420 L N -0.072 120.984 121.223 -0.279 0.000 2.350 420 L HA 0.327 4.667 4.340 0.000 0.000 0.275 420 L C 0.819 177.684 176.870 -0.008 0.000 1.099 420 L CA 0.760 55.444 54.840 -0.259 0.000 0.808 420 L CB 1.265 42.952 42.059 -0.620 0.000 1.149 420 L HN 0.152 nan 8.230 nan 0.000 0.442 421 S N 2.352 118.147 115.700 0.159 0.000 2.647 421 S HA 0.084 4.554 4.470 0.000 0.000 0.251 421 S C 0.991 175.693 174.600 0.169 0.000 1.320 421 S CA 0.443 58.728 58.200 0.142 0.000 0.968 421 S CB 0.377 63.650 63.200 0.121 0.000 1.005 421 S HN 0.655 nan 8.310 nan 0.000 0.576 422 K N -0.439 120.002 120.400 0.068 0.000 2.374 422 K HA 0.237 4.557 4.320 0.000 0.000 0.202 422 K C 1.764 178.352 176.600 -0.019 0.000 1.040 422 K CA -0.175 56.147 56.287 0.059 0.000 1.085 422 K CB 0.224 32.743 32.500 0.032 0.000 0.873 422 K HN 0.439 nan 8.250 nan 0.000 0.539 423 K N 0.369 120.658 120.400 -0.185 0.000 2.074 423 K HA -0.159 4.161 4.320 0.000 0.000 0.209 423 K C 1.307 177.759 176.600 -0.247 0.000 1.048 423 K CA 1.688 57.791 56.287 -0.306 0.000 0.926 423 K CB -0.273 31.875 32.500 -0.587 0.000 0.713 423 K HN 0.035 nan 8.250 nan 0.000 0.444 424 F N 1.605 121.556 119.950 0.001 0.000 2.161 424 F HA -0.136 4.391 4.527 0.000 0.000 0.300 424 F C 0.164 176.009 175.800 0.075 0.000 1.089 424 F CA 0.877 58.894 58.000 0.028 0.000 1.282 424 F CB -0.675 38.310 39.000 -0.024 0.000 1.010 424 F HN 0.035 nan 8.300 nan 0.000 0.485 425 D N -0.428 120.110 120.400 0.230 0.000 3.082 425 D HA -0.249 4.391 4.640 0.000 0.000 0.234 425 D C -0.818 175.619 176.300 0.228 0.000 1.159 425 D CA 0.605 54.703 54.000 0.162 0.000 0.875 425 D CB -1.431 39.431 40.800 0.104 0.000 0.946 425 D HN 0.216 nan 8.370 nan 0.000 0.411 426 F N 1.100 121.071 119.950 0.035 0.000 2.493 426 F HA 0.547 5.074 4.527 0.000 0.000 0.329 426 F C -0.113 175.662 175.800 -0.041 0.000 1.126 426 F CA -0.950 57.037 58.000 -0.022 0.000 0.937 426 F CB 0.966 39.883 39.000 -0.138 0.000 1.146 426 F HN 0.046 nan 8.300 nan 0.000 0.442 427 I N 7.004 127.279 120.570 -0.492 0.000 2.621 427 I HA 0.356 4.526 4.170 0.000 0.000 0.276 427 I C 0.270 176.025 176.117 -0.604 0.000 1.118 427 I CA -0.742 60.350 61.300 -0.347 0.000 1.159 427 I CB 0.781 38.677 38.000 -0.174 0.000 1.357 427 I HN 0.760 nan 8.210 nan 0.000 0.513 428 A N 7.826 130.282 122.820 -0.608 0.000 2.609 428 A HA 0.154 4.475 4.320 0.000 0.000 0.232 428 A C -1.960 175.610 177.584 -0.022 0.000 1.041 428 A CA -0.347 51.501 52.037 -0.315 0.000 0.753 428 A CB -0.605 18.538 19.000 0.237 0.000 0.966 428 A HN 0.439 nan 8.150 nan 0.000 0.510 429 P HA 0.123 nan 4.420 nan 0.000 0.271 429 P C -0.878 176.606 177.300 0.306 0.000 1.244 429 P CA 0.081 63.291 63.100 0.184 0.000 0.793 429 P CB 0.511 32.333 31.700 0.203 0.000 0.984 430 Q N 0.110 120.024 119.800 0.189 0.000 3.300 430 Q HA 0.330 4.670 4.340 0.000 0.000 0.271 430 Q C -2.251 173.807 176.000 0.096 0.000 0.926 430 Q CA -1.506 54.387 55.803 0.149 0.000 0.788 430 Q CB 0.355 29.151 28.738 0.097 0.000 1.385 430 Q HN 0.391 nan 8.270 nan 0.000 0.424 431 P HA -0.072 nan 4.420 nan 0.000 0.268 431 P C 0.593 177.909 177.300 0.027 0.000 1.189 431 P CA 0.444 63.571 63.100 0.045 0.000 0.771 431 P CB 0.668 32.389 31.700 0.036 0.000 0.822 432 N N 0.209 118.901 118.700 -0.013 0.000 2.171 432 N HA -0.031 4.709 4.740 0.000 0.000 0.212 432 N C 0.373 175.844 175.510 -0.065 0.000 1.184 432 N CA 0.233 53.276 53.050 -0.013 0.000 0.888 432 N CB -0.371 38.107 38.487 -0.015 0.000 1.038 432 N HN 0.114 nan 8.380 nan 0.000 0.517 433 D N 0.785 121.077 120.400 -0.179 0.000 2.149 433 D HA -0.190 4.450 4.640 0.000 0.000 0.194 433 D C 0.428 176.496 176.300 -0.387 0.000 1.001 433 D CA 1.492 55.269 54.000 -0.371 0.000 0.849 433 D CB -0.367 40.047 40.800 -0.643 0.000 0.939 433 D HN 0.460 nan 8.370 nan 0.000 0.449 434 Y N 0.665 121.014 120.300 0.082 0.000 2.532 434 Y HA 0.140 4.690 4.550 0.000 0.000 0.283 434 Y C 1.163 177.223 175.900 0.266 0.000 1.181 434 Y CA -0.337 57.856 58.100 0.156 0.000 1.256 434 Y CB -0.032 38.532 38.460 0.173 0.000 1.112 434 Y HN -0.186 nan 8.280 nan 0.000 0.521 435 D N 0.424 120.957 120.400 0.221 0.000 2.263 435 D HA -0.157 4.483 4.640 0.000 0.000 0.208 435 D C 1.220 177.591 176.300 0.118 0.000 0.971 435 D CA 1.197 55.277 54.000 0.134 0.000 0.867 435 D CB -0.191 40.625 40.800 0.027 0.000 0.929 435 D HN 0.489 nan 8.370 nan 0.000 0.492 436 N N -0.435 118.353 118.700 0.146 0.000 2.279 436 N HA -0.026 4.714 4.740 0.000 0.000 0.226 436 N C -0.213 175.375 175.510 0.130 0.000 1.126 436 N CA -0.103 53.013 53.050 0.109 0.000 0.846 436 N CB 0.393 38.917 38.487 0.062 0.000 1.050 436 N HN -0.202 nan 8.380 nan 0.000 0.502 437 S N 1.252 117.076 115.700 0.206 0.000 2.528 437 S HA 0.193 4.663 4.470 0.000 0.000 0.277 437 S C 1.740 176.140 174.600 -0.332 0.000 1.297 437 S CA -0.834 57.342 58.200 -0.040 0.000 1.052 437 S CB 0.220 63.368 63.200 -0.086 0.000 0.917 437 S HN 0.358 nan 8.310 nan 0.000 0.492 438 I N 2.353 122.466 120.570 -0.762 0.000 2.454 438 I HA -0.090 4.080 4.170 0.000 0.000 0.254 438 I C 1.368 177.003 176.117 -0.805 0.000 1.156 438 I CA 1.066 61.861 61.300 -0.842 0.000 1.433 438 I CB -0.449 36.781 38.000 -1.282 0.000 1.082 438 I HN 0.687 nan 8.210 nan 0.000 0.432 439 W N 0.755 121.627 121.300 -0.713 0.000 2.538 439 W HA -0.088 4.572 4.660 0.000 0.000 0.254 439 W C 2.377 178.380 176.519 -0.859 0.000 1.249 439 W CA 0.060 56.824 57.345 -0.968 0.000 1.253 439 W CB -0.589 27.866 29.460 -1.674 0.000 1.130 439 W HN 0.242 nan 8.180 nan 0.000 0.618 440 H N -1.335 117.455 119.070 -0.466 0.000 2.491 440 H HA -0.083 4.473 4.556 0.000 0.000 0.290 440 H C 1.267 176.282 175.328 -0.521 0.000 1.050 440 H CA 1.374 57.196 56.048 -0.377 0.000 1.309 440 H CB 0.109 29.553 29.762 -0.529 0.000 1.392 440 H HN 0.357 nan 8.280 nan 0.000 0.554 441 H N -2.565 116.531 119.070 0.044 0.000 3.771 441 H HA 0.262 4.818 4.556 0.000 0.000 0.260 441 H C 1.161 176.484 175.328 -0.008 0.000 1.158 441 H CA 0.077 56.139 56.048 0.023 0.000 1.170 441 H CB 0.841 30.599 29.762 -0.005 0.000 1.539 441 H HN 0.051 nan 8.280 nan 0.000 0.634 442 S N 0.902 116.628 115.700 0.043 0.000 2.539 442 S HA 0.122 4.593 4.470 0.000 0.000 0.221 442 S C 0.521 175.224 174.600 0.172 0.000 0.987 442 S CA -0.280 57.951 58.200 0.052 0.000 0.929 442 S CB 0.565 63.699 63.200 -0.111 0.000 0.832 442 S HN 0.071 nan 8.310 nan 0.000 0.492 443 L N 3.708 125.025 121.223 0.158 0.000 2.290 443 L HA 0.465 4.805 4.340 0.000 0.000 0.284 443 L C -2.787 174.101 176.870 0.031 0.000 1.078 443 L CA -1.893 52.956 54.840 0.015 0.000 0.815 443 L CB 0.186 42.201 42.059 -0.073 0.000 1.162 443 L HN -0.147 nan 8.230 nan 0.000 0.435 444 P HA 0.138 nan 4.420 nan 0.000 0.268 444 P C 0.126 177.554 177.300 0.214 0.000 1.204 444 P CA 0.001 63.201 63.100 0.167 0.000 0.768 444 P CB 1.088 32.965 31.700 0.296 0.000 0.842 445 A N 3.480 126.386 122.820 0.143 0.000 2.084 445 A HA -0.254 4.066 4.320 0.000 0.000 0.221 445 A C 2.110 179.751 177.584 0.095 0.000 1.161 445 A CA 1.549 53.652 52.037 0.111 0.000 0.653 445 A CB -0.986 18.061 19.000 0.079 0.000 0.802 445 A HN 0.545 nan 8.150 nan 0.000 0.457 446 N N -0.528 118.230 118.700 0.098 0.000 2.149 446 N HA -0.130 4.610 4.740 0.000 0.000 0.188 446 N C 1.179 176.637 175.510 -0.087 0.000 1.019 446 N CA 1.328 54.361 53.050 -0.027 0.000 0.857 446 N CB -0.454 37.965 38.487 -0.114 0.000 0.997 446 N HN 0.554 nan 8.380 nan 0.000 0.426 447 F N 0.432 120.333 119.950 -0.082 0.000 2.546 447 F HA 0.026 4.554 4.527 0.000 0.000 0.298 447 F C 1.277 177.007 175.800 -0.117 0.000 1.120 447 F CA 0.366 58.300 58.000 -0.109 0.000 1.456 447 F CB 0.077 38.992 39.000 -0.140 0.000 1.088 447 F HN -0.045 nan 8.300 nan 0.000 0.572 448 L N 0.463 121.718 121.223 0.053 0.000 2.978 448 L HA 0.197 4.537 4.340 0.000 0.000 0.239 448 L C 0.076 176.850 176.870 -0.159 0.000 1.293 448 L CA 0.331 55.148 54.840 -0.037 0.000 1.085 448 L CB -0.288 41.773 42.059 0.003 0.000 1.432 448 L HN 0.006 nan 8.230 nan 0.000 0.512 449 K N 0.299 120.547 120.400 -0.253 0.000 3.307 449 K HA 0.193 4.513 4.320 0.000 0.000 0.188 449 K C -0.318 175.903 176.600 -0.631 0.000 1.063 449 K CA -0.216 55.742 56.287 -0.548 0.000 0.949 449 K CB 0.532 32.809 32.500 -0.370 0.000 0.707 449 K HN 0.118 nan 8.250 nan 0.000 0.441 450 N N 1.564 120.022 118.700 -0.404 0.000 3.178 450 N HA 0.033 4.773 4.740 0.000 0.000 0.300 450 N C 0.318 175.732 175.510 -0.160 0.000 1.242 450 N CA 0.261 53.181 53.050 -0.217 0.000 1.192 450 N CB 0.005 38.442 38.487 -0.083 0.000 1.463 450 N HN 0.157 nan 8.380 nan 0.000 0.539 451 F N 0.991 120.941 119.950 0.001 0.000 2.134 451 F HA -0.103 4.424 4.527 0.000 0.000 0.299 451 F C 1.150 176.961 175.800 0.017 0.000 1.097 451 F CA 0.710 58.713 58.000 0.005 0.000 1.264 451 F CB -0.449 38.544 39.000 -0.012 0.000 1.001 451 F HN 0.146 nan 8.300 nan 0.000 0.479 452 N N 0.730 119.547 118.700 0.196 0.000 3.210 452 N HA 0.104 4.844 4.740 0.000 0.000 0.314 452 N C -0.372 175.213 175.510 0.125 0.000 1.291 452 N CA 0.182 53.306 53.050 0.124 0.000 1.202 452 N CB -0.238 38.291 38.487 0.070 0.000 1.475 452 N HN 0.205 nan 8.380 nan 0.000 0.554 453 M N 1.418 121.103 119.600 0.142 0.000 2.321 453 M HA 0.475 4.956 4.480 0.000 0.000 0.315 453 M C -2.613 173.769 176.300 0.137 0.000 1.052 453 M CA -1.940 53.463 55.300 0.170 0.000 0.936 453 M CB 2.049 34.748 32.600 0.164 0.000 1.639 453 M HN 0.052 nan 8.290 nan 0.000 0.433 454 P HA 0.455 nan 4.420 nan 0.000 0.281 454 P C -1.401 176.022 177.300 0.205 0.000 1.249 454 P CA -0.407 62.730 63.100 0.063 0.000 0.810 454 P CB 1.414 33.018 31.700 -0.160 0.000 1.008 455 C N 0.000 119.476 119.300 0.294 0.000 2.653 455 C HA 0.000 4.460 4.460 0.000 0.000 0.325 455 C CA 0.000 59.205 59.018 0.311 0.000 1.963 455 C CB 0.000 27.830 27.740 0.150 0.000 2.134 455 C HN 0.000 nan 8.230 nan 0.000 0.568