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 3ifa_1_C DATA FIRST_RESID 9 DATA SEQUENCE DMLTLTRYVM EKGRQAKGTG ELTQLLNSML TAIKAISSAV RKAGLAHLYG DATA SEQUENCE IAGSVXXXXX QVKKLDVLSN SLVINMLQSS YSTCVLVSEE NKDAIITAKE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LASIGTIFAI YRKTSXDEPS EKDALQCGRN DATA SEQUENCE IVAAGYALYG SATLVALSTG QGVDLFMLDP ALGEFVLVEK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKY FDAATTEYVQ KKKFPEDGSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANQ KSPKGKLRLL YECNPVAYII EQAGGLATTG TQPVLDVKPE DATA SEQUENCE AIHQRVPLIL GSPEDVQEYL TCVQKNQ 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.359 176.300 0.098 0.000 2.045 9 D CA 0.000 54.049 54.000 0.082 0.000 0.868 9 D CB 0.000 40.852 40.800 0.087 0.000 0.688 10 M N 0.795 120.484 119.600 0.148 0.000 2.394 10 M HA 0.217 4.697 4.480 -0.000 0.000 0.264 10 M C 2.194 178.589 176.300 0.158 0.000 1.073 10 M CA 0.811 56.204 55.300 0.156 0.000 1.111 10 M CB -0.389 32.339 32.600 0.213 0.000 1.401 10 M HN 0.594 nan 8.290 nan 0.000 0.448 11 L N -0.885 120.435 121.223 0.161 0.000 3.153 11 L HA -0.292 4.048 4.340 -0.000 0.000 0.369 11 L C 0.648 177.618 176.870 0.167 0.000 3.110 11 L CA 1.939 56.855 54.840 0.126 0.000 2.423 11 L CB -1.332 40.778 42.059 0.085 0.000 2.474 11 L HN 0.493 nan 8.230 nan 0.000 0.797 12 T N -1.712 112.944 114.554 0.170 0.000 2.928 12 T HA 0.424 4.773 4.350 -0.000 0.000 0.284 12 T C 0.806 175.621 174.700 0.192 0.000 1.008 12 T CA -0.159 62.044 62.100 0.172 0.000 1.057 12 T CB 1.864 70.798 68.868 0.110 0.000 1.018 12 T HN 0.348 nan 8.240 nan 0.000 0.493 13 L N 2.309 123.592 121.223 0.100 0.000 2.042 13 L HA -0.012 4.328 4.340 -0.000 0.000 0.210 13 L C 2.561 179.389 176.870 -0.070 0.000 1.076 13 L CA 2.151 56.864 54.840 -0.213 0.000 0.749 13 L CB -1.615 40.129 42.059 -0.526 0.000 0.893 13 L HN 0.983 nan 8.230 nan 0.000 0.432 14 T N -0.288 114.263 114.554 -0.004 0.000 2.684 14 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 14 T C 1.994 176.713 174.700 0.031 0.000 1.036 14 T CA 1.726 63.827 62.100 0.002 0.000 1.148 14 T CB -0.199 68.678 68.868 0.014 0.000 0.863 14 T HN 0.382 nan 8.240 nan 0.000 0.436 15 R N -0.557 119.985 120.500 0.070 0.000 2.090 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.228 15 R C 2.309 178.666 176.300 0.096 0.000 1.110 15 R CA 0.994 57.138 56.100 0.074 0.000 0.973 15 R CB -0.494 29.855 30.300 0.083 0.000 0.869 15 R HN 0.434 nan 8.270 nan 0.000 0.440 16 Y N 1.541 121.864 120.300 0.038 0.000 2.097 16 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 16 Y C 2.260 178.173 175.900 0.022 0.000 1.152 16 Y CA 1.536 59.676 58.100 0.067 0.000 1.136 16 Y CB -0.288 38.280 38.460 0.179 0.000 0.975 16 Y HN -0.253 nan 8.280 nan 0.000 0.498 17 V N 0.159 120.149 119.914 0.127 0.000 2.287 17 V HA -0.375 3.745 4.120 -0.000 0.000 0.248 17 V C 2.381 178.451 176.094 -0.040 0.000 1.053 17 V CA 2.197 64.508 62.300 0.019 0.000 1.027 17 V CB -0.776 31.030 31.823 -0.028 0.000 0.646 17 V HN 0.549 nan 8.190 nan 0.000 0.447 18 M N 0.479 120.062 119.600 -0.029 0.000 2.080 18 M HA -0.180 4.299 4.480 -0.000 0.000 0.260 18 M C 1.965 178.233 176.300 -0.054 0.000 1.068 18 M CA 2.147 57.427 55.300 -0.034 0.000 1.109 18 M CB -0.580 32.009 32.600 -0.018 0.000 1.342 18 M HN 0.282 nan 8.290 nan 0.000 0.405 19 E N -0.046 120.108 120.200 -0.076 0.000 2.106 19 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 19 E C 1.761 178.279 176.600 -0.136 0.000 0.984 19 E CA 1.297 57.636 56.400 -0.101 0.000 0.806 19 E CB -0.105 29.522 29.700 -0.121 0.000 0.750 19 E HN 0.363 nan 8.360 nan 0.000 0.458 20 K N -0.532 119.755 120.400 -0.189 0.000 2.211 20 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 20 K C 2.046 178.599 176.600 -0.079 0.000 1.050 20 K CA 1.046 57.237 56.287 -0.161 0.000 0.945 20 K CB -0.584 31.813 32.500 -0.173 0.000 0.732 20 K HN 0.269 nan 8.250 nan 0.000 0.451 21 G N 1.437 110.200 108.800 -0.062 0.000 2.408 21 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 21 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 21 G C 1.659 176.543 174.900 -0.027 0.000 1.150 21 G CA 0.258 45.337 45.100 -0.035 0.000 0.776 21 G HN 0.270 nan 8.290 nan 0.000 0.542 22 R N 0.013 120.492 120.500 -0.036 0.000 2.073 22 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 22 R C 2.766 179.050 176.300 -0.027 0.000 1.134 22 R CA 1.432 57.516 56.100 -0.028 0.000 0.952 22 R CB -0.420 29.862 30.300 -0.029 0.000 0.850 22 R HN 0.383 nan 8.270 nan 0.000 0.433 23 Q N 0.289 120.065 119.800 -0.040 0.000 2.096 23 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 23 Q C 2.084 178.072 176.000 -0.019 0.000 0.982 23 Q CA 1.691 57.474 55.803 -0.033 0.000 0.850 23 Q CB -0.152 28.557 28.738 -0.049 0.000 0.901 23 Q HN 0.398 nan 8.270 nan 0.000 0.422 24 A N 0.724 123.534 122.820 -0.016 0.000 2.168 24 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 24 A C 0.457 178.045 177.584 0.006 0.000 1.152 24 A CA 0.618 52.654 52.037 -0.001 0.000 0.716 24 A CB -0.141 18.861 19.000 0.004 0.000 0.794 24 A HN 0.352 nan 8.150 nan 0.000 0.465 25 K N -1.373 119.028 120.400 0.001 0.000 3.069 25 K HA -0.168 4.152 4.320 -0.000 0.000 0.267 25 K C 0.682 177.290 176.600 0.014 0.000 1.082 25 K CA 0.184 56.474 56.287 0.005 0.000 0.782 25 K CB -2.377 30.127 32.500 0.006 0.000 1.230 25 K HN 0.668 nan 8.250 nan 0.000 0.488 26 G N 0.663 109.473 108.800 0.017 0.000 2.699 26 G HA2 0.114 4.074 3.960 -0.000 0.000 0.246 26 G HA3 0.114 4.074 3.960 -0.000 0.000 0.246 26 G C 1.119 176.036 174.900 0.028 0.000 1.219 26 G CA 0.229 45.349 45.100 0.032 0.000 0.866 26 G HN 0.300 nan 8.290 nan 0.000 0.572 27 T N -3.055 111.524 114.554 0.041 0.000 3.129 27 T HA 0.350 4.700 4.350 -0.000 0.000 0.251 27 T C 1.744 176.462 174.700 0.030 0.000 1.117 27 T CA 0.916 63.036 62.100 0.033 0.000 1.034 27 T CB 0.192 69.083 68.868 0.040 0.000 0.968 27 T HN 2.092 nan 8.240 nan 0.000 0.526 28 G N 1.251 110.070 108.800 0.031 0.000 2.194 28 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.236 28 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.236 28 G C 0.619 175.540 174.900 0.035 0.000 0.987 28 G CA 0.493 45.605 45.100 0.020 0.000 0.635 28 G HN 0.572 nan 8.290 nan 0.000 0.520 29 E N -0.324 119.923 120.200 0.078 0.000 2.072 29 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 29 E C 2.435 179.086 176.600 0.085 0.000 0.985 29 E CA 1.364 57.841 56.400 0.128 0.000 0.801 29 E CB -0.121 29.708 29.700 0.214 0.000 0.750 29 E HN 0.515 nan 8.360 nan 0.000 0.452 30 L N 0.784 122.022 121.223 0.024 0.000 2.056 30 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 30 L C 2.252 179.034 176.870 -0.148 0.000 1.078 30 L CA 1.941 56.644 54.840 -0.229 0.000 0.749 30 L CB -0.772 41.122 42.059 -0.275 0.000 0.901 30 L HN 0.104 nan 8.230 nan 0.000 0.433 31 T N -0.573 113.938 114.554 -0.073 0.000 2.684 31 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 31 T C 1.840 176.501 174.700 -0.065 0.000 1.036 31 T CA 1.585 63.647 62.100 -0.063 0.000 1.148 31 T CB -0.175 68.670 68.868 -0.038 0.000 0.863 31 T HN 0.393 nan 8.240 nan 0.000 0.436 32 Q N 0.211 119.987 119.800 -0.040 0.000 2.124 32 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 32 Q C 2.416 178.382 176.000 -0.056 0.000 0.977 32 Q CA 0.905 56.689 55.803 -0.031 0.000 0.850 32 Q CB -0.653 28.089 28.738 0.007 0.000 0.901 32 Q HN 0.365 nan 8.270 nan 0.000 0.429 33 L N 0.671 121.848 121.223 -0.078 0.000 2.012 33 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 33 L C 2.184 178.950 176.870 -0.174 0.000 1.073 33 L CA 1.557 56.326 54.840 -0.119 0.000 0.748 33 L CB -0.833 41.121 42.059 -0.174 0.000 0.891 33 L HN 0.152 nan 8.230 nan 0.000 0.431 34 L N -0.679 120.435 121.223 -0.182 0.000 2.017 34 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 34 L C 2.353 179.107 176.870 -0.195 0.000 1.073 34 L CA 1.204 55.920 54.840 -0.207 0.000 0.745 34 L CB -0.804 41.160 42.059 -0.158 0.000 0.894 34 L HN 0.341 nan 8.230 nan 0.000 0.432 35 N N -0.235 118.383 118.700 -0.136 0.000 2.094 35 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 35 N C 2.019 177.461 175.510 -0.113 0.000 1.023 35 N CA 1.739 54.725 53.050 -0.106 0.000 0.857 35 N CB -0.360 38.086 38.487 -0.068 0.000 1.013 35 N HN 0.211 nan 8.380 nan 0.000 0.426 36 S N 0.726 116.354 115.700 -0.120 0.000 2.355 36 S HA -0.107 4.363 4.470 -0.000 0.000 0.222 36 S C 1.927 176.420 174.600 -0.178 0.000 1.031 36 S CA 0.994 59.122 58.200 -0.120 0.000 0.993 36 S CB -0.202 62.936 63.200 -0.102 0.000 0.859 36 S HN 0.263 nan 8.310 nan 0.000 0.453 37 M N 1.654 121.096 119.600 -0.265 0.000 2.108 37 M HA -0.010 4.470 4.480 -0.000 0.000 0.261 37 M C 1.687 177.806 176.300 -0.303 0.000 1.066 37 M CA 1.566 56.635 55.300 -0.385 0.000 1.107 37 M CB -0.590 31.612 32.600 -0.663 0.000 1.356 37 M HN 0.233 nan 8.290 nan 0.000 0.406 38 L N -1.498 119.575 121.223 -0.250 0.000 2.156 38 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 38 L C 2.159 179.021 176.870 -0.012 0.000 1.095 38 L CA 1.315 56.064 54.840 -0.153 0.000 0.770 38 L CB -1.108 40.841 42.059 -0.183 0.000 0.914 38 L HN 0.302 nan 8.230 nan 0.000 0.439 39 T N 0.051 114.580 114.554 -0.043 0.000 2.708 39 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 39 T C 2.083 176.772 174.700 -0.019 0.000 1.037 39 T CA 1.348 63.439 62.100 -0.014 0.000 1.146 39 T CB -0.233 68.615 68.868 -0.033 0.000 0.865 39 T HN 0.439 nan 8.240 nan 0.000 0.435 40 A N 1.228 124.009 122.820 -0.065 0.000 1.883 40 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 40 A C 2.290 179.869 177.584 -0.008 0.000 1.186 40 A CA 1.438 53.434 52.037 -0.069 0.000 0.624 40 A CB -0.882 18.032 19.000 -0.144 0.000 0.822 40 A HN 0.532 nan 8.150 nan 0.000 0.444 41 I N -0.594 119.995 120.570 0.033 0.000 2.226 41 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 41 I C 2.491 178.750 176.117 0.237 0.000 1.100 41 I CA 1.596 63.005 61.300 0.183 0.000 1.374 41 I CB -0.257 37.851 38.000 0.180 0.000 1.057 41 I HN 0.309 nan 8.210 nan 0.000 0.413 42 K N 0.731 121.246 120.400 0.191 0.000 2.057 42 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 42 K C 2.255 178.873 176.600 0.030 0.000 1.049 42 K CA 1.505 57.862 56.287 0.117 0.000 0.931 42 K CB -0.233 32.307 32.500 0.067 0.000 0.714 42 K HN 0.318 nan 8.250 nan 0.000 0.440 43 A N 1.469 124.294 122.820 0.008 0.000 1.898 43 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 43 A C 2.105 179.650 177.584 -0.065 0.000 1.181 43 A CA 1.133 53.152 52.037 -0.029 0.000 0.620 43 A CB -0.499 18.483 19.000 -0.031 0.000 0.819 43 A HN 0.153 nan 8.150 nan 0.000 0.442 44 I N -0.815 119.709 120.570 -0.077 0.000 2.179 44 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 44 I C 2.844 178.743 176.117 -0.363 0.000 1.088 44 I CA 1.543 62.728 61.300 -0.191 0.000 1.357 44 I CB -0.329 37.572 38.000 -0.165 0.000 1.051 44 I HN 0.398 nan 8.210 nan 0.000 0.409 45 S N -0.088 115.421 115.700 -0.318 0.000 2.365 45 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 45 S C 2.292 176.798 174.600 -0.155 0.000 1.039 45 S CA 2.174 60.207 58.200 -0.279 0.000 1.033 45 S CB -0.368 62.887 63.200 0.093 0.000 0.887 45 S HN 0.477 nan 8.310 nan 0.000 0.447 46 S N 0.532 116.174 115.700 -0.096 0.000 2.359 46 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 46 S C 2.072 176.630 174.600 -0.071 0.000 1.035 46 S CA 1.532 59.692 58.200 -0.065 0.000 1.018 46 S CB -0.770 62.401 63.200 -0.048 0.000 0.876 46 S HN 0.691 nan 8.310 nan 0.000 0.448 47 A N 0.704 123.469 122.820 -0.092 0.000 1.898 47 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 47 A C 2.346 179.878 177.584 -0.087 0.000 1.181 47 A CA 1.670 53.661 52.037 -0.076 0.000 0.620 47 A CB -1.036 17.918 19.000 -0.077 0.000 0.819 47 A HN 0.449 nan 8.150 nan 0.000 0.442 48 V N -0.066 119.754 119.914 -0.156 0.000 2.332 48 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 48 V C 2.559 178.612 176.094 -0.068 0.000 1.055 48 V CA 2.317 64.531 62.300 -0.143 0.000 1.038 48 V CB -0.780 30.869 31.823 -0.289 0.000 0.651 48 V HN 0.465 nan 8.190 nan 0.000 0.450 49 R N 0.099 120.563 120.500 -0.061 0.000 2.316 49 R HA 0.030 4.370 4.340 -0.000 0.000 0.202 49 R C 0.797 177.087 176.300 -0.016 0.000 1.029 49 R CA 0.227 56.313 56.100 -0.024 0.000 1.018 49 R CB -0.182 30.108 30.300 -0.017 0.000 0.888 49 R HN 0.362 nan 8.270 nan 0.000 0.471 50 K N -2.125 118.265 120.400 -0.017 0.000 3.365 50 K HA -0.141 4.179 4.320 -0.000 0.000 0.291 50 K C -0.465 176.143 176.600 0.013 0.000 1.295 50 K CA 0.824 57.113 56.287 0.004 0.000 0.851 50 K CB -2.599 29.905 32.500 0.008 0.000 1.406 50 K HN 0.318 nan 8.250 nan 0.000 0.506 51 A N 0.514 123.336 122.820 0.005 0.000 2.584 51 A HA 0.380 4.700 4.320 -0.000 0.000 0.239 51 A C 1.637 179.247 177.584 0.043 0.000 1.043 51 A CA 1.711 53.758 52.037 0.017 0.000 0.756 51 A CB -0.231 18.770 19.000 0.002 0.000 0.963 51 A HN 1.336 nan 8.150 nan 0.000 0.511 52 G N 1.253 110.101 108.800 0.081 0.000 2.179 52 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 52 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 52 G C 0.776 175.774 174.900 0.163 0.000 0.977 52 G CA 0.670 45.863 45.100 0.154 0.000 0.641 52 G HN 1.516 nan 8.290 nan 0.000 0.533 53 L N 0.814 122.105 121.223 0.113 0.000 2.081 53 L HA 0.239 4.579 4.340 -0.000 0.000 0.212 53 L C 2.975 179.954 176.870 0.182 0.000 1.080 53 L CA 3.100 58.028 54.840 0.148 0.000 0.754 53 L CB -0.512 41.597 42.059 0.085 0.000 0.893 53 L HN 0.688 nan 8.230 nan 0.000 0.433 54 A N -1.654 121.210 122.820 0.073 0.000 1.972 54 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 54 A C 2.134 179.696 177.584 -0.038 0.000 1.169 54 A CA 1.672 53.705 52.037 -0.006 0.000 0.635 54 A CB -0.888 18.044 19.000 -0.114 0.000 0.810 54 A HN 0.667 nan 8.150 nan 0.000 0.446 55 H N -1.060 118.056 119.070 0.076 0.000 2.389 55 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 55 H C 1.860 177.214 175.328 0.043 0.000 1.081 55 H CA 1.446 57.524 56.048 0.049 0.000 1.345 55 H CB -0.167 29.611 29.762 0.027 0.000 1.393 55 H HN 0.313 nan 8.280 nan 0.000 0.520 56 L N 0.004 121.327 121.223 0.166 0.000 2.131 56 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 56 L C 1.295 178.105 176.870 -0.100 0.000 1.092 56 L CA 1.465 56.325 54.840 0.033 0.000 0.759 56 L CB -1.001 41.080 42.059 0.038 0.000 0.903 56 L HN 0.267 nan 8.230 nan 0.000 0.435 57 Y N -0.965 119.336 120.300 0.003 0.000 2.571 57 Y HA 0.399 4.949 4.550 -0.000 0.000 0.275 57 Y C 1.555 177.443 175.900 -0.020 0.000 1.179 57 Y CA 0.316 58.410 58.100 -0.010 0.000 1.242 57 Y CB 0.172 38.622 38.460 -0.017 0.000 1.126 57 Y HN 0.248 nan 8.280 nan 0.000 0.524 58 G N 0.496 109.331 108.800 0.059 0.000 2.130 58 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.216 58 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.216 58 G C 1.026 175.930 174.900 0.007 0.000 0.999 58 G CA 0.370 45.486 45.100 0.027 0.000 0.686 58 G HN 0.531 nan 8.290 nan 0.000 0.515 59 I N 0.056 120.603 120.570 -0.037 0.000 2.264 59 I HA 0.036 4.205 4.170 -0.000 0.000 0.248 59 I C 2.333 178.415 176.117 -0.058 0.000 1.111 59 I CA 2.111 63.357 61.300 -0.089 0.000 1.382 59 I CB 0.026 37.895 38.000 -0.218 0.000 1.060 59 I HN 0.434 nan 8.210 nan 0.000 0.418 60 A N -0.114 122.694 122.820 -0.020 0.000 2.462 60 A HA 0.434 4.754 4.320 -0.000 0.000 0.261 60 A C 1.338 178.940 177.584 0.031 0.000 1.323 60 A CA 0.427 52.483 52.037 0.033 0.000 0.913 60 A CB -0.428 18.637 19.000 0.108 0.000 1.028 60 A HN 0.677 nan 8.150 nan 0.000 0.511 61 G N -0.985 107.826 108.800 0.018 0.000 2.141 61 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.242 61 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.242 61 G C 0.240 175.149 174.900 0.015 0.000 0.982 61 G CA 0.449 45.558 45.100 0.015 0.000 0.662 61 G HN 1.525 nan 8.290 nan 0.000 0.527 62 S N -0.560 115.153 115.700 0.021 0.000 2.733 62 S HA 0.724 5.194 4.470 -0.000 0.000 0.307 62 S C -0.060 174.539 174.600 -0.002 0.000 1.127 62 S CA 0.253 58.460 58.200 0.012 0.000 1.097 62 S CB 1.560 64.771 63.200 0.020 0.000 1.003 62 S HN 1.646 nan 8.310 nan 0.000 0.477 70 V N 1.852 121.778 119.914 0.021 0.000 2.591 70 V HA -0.050 4.070 4.120 -0.000 0.000 0.249 70 V C 1.637 177.742 176.094 0.018 0.000 1.053 70 V CA 2.419 64.733 62.300 0.022 0.000 1.068 70 V CB -0.096 31.743 31.823 0.028 0.000 0.689 70 V HN 0.765 nan 8.190 nan 0.000 0.462 71 K N 0.777 121.186 120.400 0.014 0.000 2.155 71 K HA -0.176 4.144 4.320 -0.000 0.000 0.203 71 K C 2.207 178.812 176.600 0.008 0.000 1.052 71 K CA 1.716 58.010 56.287 0.011 0.000 0.948 71 K CB -0.215 32.290 32.500 0.008 0.000 0.728 71 K HN 0.519 nan 8.250 nan 0.000 0.448 72 K N 0.575 120.978 120.400 0.006 0.000 2.155 72 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 72 K C 1.861 178.462 176.600 0.002 0.000 1.052 72 K CA 0.897 57.185 56.287 0.002 0.000 0.948 72 K CB -0.267 32.233 32.500 -0.001 0.000 0.728 72 K HN 0.160 nan 8.250 nan 0.000 0.448 73 L N 1.357 122.582 121.223 0.004 0.000 2.056 73 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 73 L C 1.320 178.193 176.870 0.005 0.000 1.078 73 L CA 1.833 56.672 54.840 -0.001 0.000 0.749 73 L CB -0.705 41.353 42.059 -0.002 0.000 0.901 73 L HN 0.242 nan 8.230 nan 0.000 0.433 74 D N -0.895 119.514 120.400 0.016 0.000 2.116 74 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 74 D C 2.317 178.633 176.300 0.027 0.000 0.998 74 D CA 1.692 55.708 54.000 0.027 0.000 0.836 74 D CB -0.235 40.579 40.800 0.023 0.000 0.951 74 D HN 0.226 nan 8.370 nan 0.000 0.449 75 V N 0.876 120.800 119.914 0.017 0.000 2.307 75 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 75 V C 2.467 178.570 176.094 0.015 0.000 1.045 75 V CA 0.992 63.302 62.300 0.016 0.000 1.024 75 V CB -0.398 31.429 31.823 0.008 0.000 0.651 75 V HN 0.120 nan 8.190 nan 0.000 0.449 76 L N 0.267 121.493 121.223 0.005 0.000 2.017 76 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 76 L C 2.534 179.402 176.870 -0.003 0.000 1.073 76 L CA 2.367 57.205 54.840 -0.004 0.000 0.745 76 L CB -0.707 41.344 42.059 -0.013 0.000 0.894 76 L HN 0.318 nan 8.230 nan 0.000 0.432 77 S N -0.244 115.458 115.700 0.003 0.000 2.368 77 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 77 S C 1.817 176.436 174.600 0.033 0.000 1.030 77 S CA 1.394 59.599 58.200 0.008 0.000 0.999 77 S CB -0.738 62.476 63.200 0.023 0.000 0.844 77 S HN 0.585 nan 8.310 nan 0.000 0.459 78 N N 1.545 120.288 118.700 0.071 0.000 2.069 78 N HA -0.074 4.666 4.740 -0.000 0.000 0.191 78 N C 1.689 177.246 175.510 0.078 0.000 1.031 78 N CA 1.705 54.834 53.050 0.132 0.000 0.852 78 N CB -0.399 38.160 38.487 0.119 0.000 1.018 78 N HN 0.239 nan 8.380 nan 0.000 0.423 79 S N 0.048 115.769 115.700 0.035 0.000 2.368 79 S HA -0.031 4.439 4.470 -0.000 0.000 0.225 79 S C 1.950 176.538 174.600 -0.020 0.000 1.030 79 S CA 0.743 58.950 58.200 0.011 0.000 0.999 79 S CB -0.309 62.893 63.200 0.003 0.000 0.844 79 S HN 0.299 nan 8.310 nan 0.000 0.459 80 L N 0.912 122.115 121.223 -0.034 0.000 2.012 80 L HA -0.123 4.216 4.340 -0.000 0.000 0.210 80 L C 2.375 179.179 176.870 -0.108 0.000 1.073 80 L CA 1.033 55.837 54.840 -0.060 0.000 0.748 80 L CB -0.741 41.284 42.059 -0.057 0.000 0.891 80 L HN 0.198 nan 8.230 nan 0.000 0.431 81 V N -0.006 119.812 119.914 -0.160 0.000 2.270 81 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 81 V C 2.301 178.214 176.094 -0.301 0.000 1.043 81 V CA 1.895 63.987 62.300 -0.347 0.000 1.014 81 V CB -0.311 31.105 31.823 -0.678 0.000 0.645 81 V HN 0.288 nan 8.190 nan 0.000 0.447 82 I N 0.507 120.991 120.570 -0.143 0.000 2.163 82 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 82 I C 2.255 178.345 176.117 -0.045 0.000 1.085 82 I CA 2.183 63.468 61.300 -0.024 0.000 1.347 82 I CB -0.563 37.485 38.000 0.080 0.000 1.044 82 I HN 0.376 nan 8.210 nan 0.000 0.408 83 N N 0.007 118.680 118.700 -0.045 0.000 2.120 83 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 83 N C 1.815 177.293 175.510 -0.053 0.000 1.024 83 N CA 1.277 54.303 53.050 -0.040 0.000 0.852 83 N CB -0.104 38.365 38.487 -0.029 0.000 1.003 83 N HN 0.161 nan 8.380 nan 0.000 0.424 84 M N 0.273 119.826 119.600 -0.078 0.000 2.117 84 M HA -0.039 4.441 4.480 -0.000 0.000 0.262 84 M C 1.935 178.185 176.300 -0.084 0.000 1.065 84 M CA 1.241 56.492 55.300 -0.080 0.000 1.114 84 M CB -1.021 31.515 32.600 -0.107 0.000 1.361 84 M HN 0.207 nan 8.290 nan 0.000 0.408 85 L N -0.580 120.574 121.223 -0.116 0.000 2.027 85 L HA -0.237 4.103 4.340 -0.000 0.000 0.206 85 L C 2.566 179.407 176.870 -0.048 0.000 1.074 85 L CA 1.227 56.011 54.840 -0.094 0.000 0.745 85 L CB -0.662 41.327 42.059 -0.117 0.000 0.898 85 L HN 0.387 nan 8.230 nan 0.000 0.433 86 Q N -0.176 119.594 119.800 -0.050 0.000 2.084 86 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 86 Q C 2.305 178.237 176.000 -0.112 0.000 0.978 86 Q CA 1.892 57.653 55.803 -0.071 0.000 0.844 86 Q CB -0.191 28.509 28.738 -0.064 0.000 0.898 86 Q HN 0.573 nan 8.270 nan 0.000 0.426 87 S N 0.281 115.947 115.700 -0.056 0.000 2.547 87 S HA -0.087 4.382 4.470 -0.000 0.000 0.235 87 S C 1.876 176.563 174.600 0.146 0.000 0.980 87 S CA 0.954 59.164 58.200 0.016 0.000 0.941 87 S CB -0.245 62.983 63.200 0.046 0.000 0.763 87 S HN 0.374 nan 8.310 nan 0.000 0.532 88 S N 0.263 116.015 115.700 0.086 0.000 2.481 88 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 88 S C 0.699 175.473 174.600 0.290 0.000 0.996 88 S CA 0.324 58.606 58.200 0.137 0.000 0.942 88 S CB -1.177 62.051 63.200 0.047 0.000 0.768 88 S HN 0.649 nan 8.310 nan 0.000 0.520 89 Y N 0.431 120.737 120.300 0.011 0.000 4.490 89 Y HA -0.249 4.301 4.550 -0.000 0.000 0.233 89 Y C 1.307 177.234 175.900 0.044 0.000 1.101 89 Y CA 0.561 58.674 58.100 0.022 0.000 2.010 89 Y CB -2.254 36.215 38.460 0.015 0.000 1.622 89 Y HN 0.373 nan 8.280 nan 0.000 0.675 90 S N -1.344 114.445 115.700 0.148 0.000 2.559 90 S HA 0.113 4.583 4.470 -0.000 0.000 0.226 90 S C 0.746 175.462 174.600 0.195 0.000 1.000 90 S CA 0.444 58.757 58.200 0.187 0.000 0.948 90 S CB 0.601 63.912 63.200 0.185 0.000 0.870 90 S HN 0.499 nan 8.310 nan 0.000 0.497 91 T N -1.169 113.447 114.554 0.104 0.000 2.912 91 T HA 0.494 4.844 4.350 -0.000 0.000 0.288 91 T C 0.873 175.600 174.700 0.046 0.000 1.030 91 T CA -0.538 61.621 62.100 0.099 0.000 1.020 91 T CB 1.526 70.439 68.868 0.075 0.000 1.056 91 T HN 0.239 nan 8.240 nan 0.000 0.480 92 C N 0.514 119.845 119.300 0.052 0.000 3.294 92 C HA 0.669 5.129 4.460 -0.000 0.000 0.441 92 C C -0.046 174.961 174.990 0.028 0.000 1.364 92 C CA -0.371 58.660 59.018 0.022 0.000 2.059 92 C CB -0.683 27.062 27.740 0.007 0.000 2.925 92 C HN 0.680 nan 8.230 nan 0.000 0.633 93 V N 2.154 122.101 119.914 0.054 0.000 2.733 93 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 93 V C -0.931 175.218 176.094 0.091 0.000 1.084 93 V CA -0.226 62.105 62.300 0.052 0.000 0.905 93 V CB 1.839 33.681 31.823 0.032 0.000 1.010 93 V HN 0.385 nan 8.190 nan 0.000 0.424 94 L N 4.303 125.579 121.223 0.088 0.000 2.362 94 L HA 0.775 5.115 4.340 -0.000 0.000 0.271 94 L C -0.916 175.969 176.870 0.025 0.000 1.002 94 L CA -0.977 53.943 54.840 0.133 0.000 0.818 94 L CB 2.310 44.513 42.059 0.239 0.000 1.298 94 L HN 0.354 nan 8.230 nan 0.000 0.420 95 V N 1.477 121.362 119.914 -0.049 0.000 2.487 95 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 95 V C -0.190 175.569 176.094 -0.559 0.000 1.028 95 V CA -0.329 61.859 62.300 -0.187 0.000 0.860 95 V CB 1.864 33.630 31.823 -0.096 0.000 0.991 95 V HN 0.809 nan 8.190 nan 0.000 0.427 96 S N 2.586 117.909 115.700 -0.628 0.000 2.503 96 S HA 0.330 4.800 4.470 -0.000 0.000 0.301 96 S C 0.887 175.070 174.600 -0.696 0.000 1.087 96 S CA -0.492 57.111 58.200 -0.995 0.000 1.042 96 S CB 1.789 64.576 63.200 -0.687 0.000 1.043 96 S HN 0.849 nan 8.310 nan 0.000 0.489 97 E N 2.144 121.741 120.200 -1.005 0.000 2.187 97 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 97 E C 0.728 177.146 176.600 -0.303 0.000 1.004 97 E CA 1.431 57.369 56.400 -0.769 0.000 0.813 97 E CB 0.107 29.503 29.700 -0.506 0.000 0.736 97 E HN 0.694 nan 8.360 nan 0.000 0.468 98 E N 0.186 120.244 120.200 -0.237 0.000 2.435 98 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 98 E C -0.124 176.418 176.600 -0.095 0.000 1.029 98 E CA 0.187 56.516 56.400 -0.119 0.000 0.865 98 E CB -0.058 29.612 29.700 -0.050 0.000 0.833 98 E HN 0.239 nan 8.360 nan 0.000 0.510 99 N N 0.377 119.023 118.700 -0.090 0.000 2.314 99 N HA 0.084 4.824 4.740 -0.000 0.000 0.294 99 N C 0.553 176.089 175.510 0.044 0.000 1.029 99 N CA -0.310 52.722 53.050 -0.029 0.000 0.845 99 N CB 2.175 40.649 38.487 -0.021 0.000 1.321 99 N HN -0.190 nan 8.380 nan 0.000 0.481 100 K N 0.992 121.406 120.400 0.023 0.000 2.063 100 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 100 K C -0.374 176.333 176.600 0.178 0.000 1.048 100 K CA 1.361 57.690 56.287 0.069 0.000 0.928 100 K CB 0.216 32.726 32.500 0.017 0.000 0.713 100 K HN 0.548 nan 8.250 nan 0.000 0.442 101 D N -0.507 119.950 120.400 0.094 0.000 2.340 101 D HA 0.288 4.928 4.640 -0.000 0.000 0.243 101 D C -0.969 175.346 176.300 0.025 0.000 0.988 101 D CA -0.291 53.742 54.000 0.056 0.000 0.959 101 D CB 1.725 42.542 40.800 0.028 0.000 1.226 101 D HN 0.289 nan 8.370 nan 0.000 0.509 102 A N 0.947 123.764 122.820 -0.005 0.000 2.445 102 A HA 0.347 4.667 4.320 -0.000 0.000 0.242 102 A C 0.118 177.701 177.584 -0.001 0.000 1.075 102 A CA -0.013 52.013 52.037 -0.019 0.000 0.777 102 A CB -0.106 18.878 19.000 -0.027 0.000 1.013 102 A HN 0.468 nan 8.150 nan 0.000 0.493 103 I N 3.052 123.627 120.570 0.008 0.000 2.312 103 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 103 I C -0.484 175.646 176.117 0.021 0.000 1.008 103 I CA -0.284 61.028 61.300 0.020 0.000 1.226 103 I CB 1.041 39.065 38.000 0.040 0.000 1.371 103 I HN 0.343 nan 8.210 nan 0.000 0.468 104 I N 5.234 125.809 120.570 0.010 0.000 2.331 104 I HA 0.196 4.366 4.170 -0.000 0.000 0.292 104 I C 0.657 176.772 176.117 -0.002 0.000 0.998 104 I CA -0.306 60.996 61.300 0.005 0.000 1.267 104 I CB 0.992 38.991 38.000 -0.002 0.000 1.386 104 I HN 0.516 nan 8.210 nan 0.000 0.476 105 T N 5.629 120.180 114.554 -0.005 0.000 2.916 105 T HA 0.274 4.623 4.350 -0.000 0.000 0.303 105 T C 0.765 175.441 174.700 -0.039 0.000 1.025 105 T CA -0.338 61.746 62.100 -0.027 0.000 1.142 105 T CB 0.572 69.419 68.868 -0.036 0.000 0.947 105 T HN 0.737 nan 8.240 nan 0.000 0.544 106 A N 2.912 125.700 122.820 -0.053 0.000 2.561 106 A HA 0.138 4.458 4.320 -0.000 0.000 0.234 106 A C 1.741 179.290 177.584 -0.059 0.000 1.055 106 A CA -0.277 51.730 52.037 -0.050 0.000 0.756 106 A CB 0.065 19.032 19.000 -0.055 0.000 0.986 106 A HN 0.853 nan 8.150 nan 0.000 0.505 107 K N 1.600 121.978 120.400 -0.036 0.000 2.074 107 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 107 K C 1.436 178.019 176.600 -0.027 0.000 1.048 107 K CA 2.679 58.950 56.287 -0.026 0.000 0.926 107 K CB -0.399 32.094 32.500 -0.011 0.000 0.713 107 K HN 0.826 nan 8.250 nan 0.000 0.444 108 E N 0.215 120.398 120.200 -0.028 0.000 2.171 108 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 108 E C 1.158 177.723 176.600 -0.059 0.000 0.997 108 E CA 1.617 58.015 56.400 -0.004 0.000 0.810 108 E CB -0.093 29.613 29.700 0.010 0.000 0.738 108 E HN 0.331 nan 8.360 nan 0.000 0.467 109 K N 0.156 120.419 120.400 -0.228 0.000 2.399 109 K HA 0.192 4.512 4.320 -0.000 0.000 0.204 109 K C 0.052 176.484 176.600 -0.281 0.000 1.023 109 K CA -0.333 55.606 56.287 -0.581 0.000 1.127 109 K CB 0.569 32.632 32.500 -0.728 0.000 0.856 109 K HN -0.090 nan 8.250 nan 0.000 0.514 110 R N 0.881 121.319 120.500 -0.103 0.000 2.442 110 R HA 0.134 4.474 4.340 -0.000 0.000 0.291 110 R C 0.152 176.457 176.300 0.008 0.000 1.069 110 R CA 0.095 56.170 56.100 -0.041 0.000 1.022 110 R CB 0.622 30.909 30.300 -0.023 0.000 0.976 110 R HN 0.240 nan 8.270 nan 0.000 0.443 111 G N 1.359 110.171 108.800 0.021 0.000 3.262 111 G HA2 0.116 4.076 3.960 -0.000 0.000 0.229 111 G HA3 0.116 4.076 3.960 -0.000 0.000 0.229 111 G C -0.331 174.564 174.900 -0.008 0.000 1.280 111 G CA -0.441 44.684 45.100 0.041 0.000 0.951 111 G HN 0.557 nan 8.290 nan 0.000 0.589 112 K N -1.362 118.993 120.400 -0.076 0.000 2.323 112 K HA 0.157 4.477 4.320 -0.000 0.000 0.197 112 K C -0.495 175.911 176.600 -0.324 0.000 1.043 112 K CA 0.206 56.333 56.287 -0.266 0.000 0.997 112 K CB 0.011 32.234 32.500 -0.463 0.000 0.807 112 K HN 0.376 nan 8.250 nan 0.000 0.497 113 Y N 0.282 120.608 120.300 0.044 0.000 2.387 113 Y HA 0.294 4.844 4.550 0.000 0.000 0.330 113 Y C -0.130 175.817 175.900 0.078 0.000 1.133 113 Y CA -0.920 57.218 58.100 0.062 0.000 1.152 113 Y CB 1.774 40.264 38.460 0.051 0.000 1.215 113 Y HN -0.349 nan 8.280 nan 0.000 0.466 114 V N 3.821 123.912 119.914 0.295 0.000 2.435 114 V HA 0.518 4.638 4.120 -0.000 0.000 0.290 114 V C -0.701 175.571 176.094 0.297 0.000 1.030 114 V CA -0.860 61.582 62.300 0.238 0.000 0.881 114 V CB 1.510 33.451 31.823 0.196 0.000 0.983 114 V HN 0.502 nan 8.190 nan 0.000 0.445 115 V N 3.478 123.551 119.914 0.264 0.000 2.487 115 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 115 V C -0.351 175.953 176.094 0.350 0.000 1.028 115 V CA -0.502 61.989 62.300 0.318 0.000 0.860 115 V CB 1.739 33.732 31.823 0.284 0.000 0.991 115 V HN 0.963 nan 8.190 nan 0.000 0.427 116 C N 6.362 125.879 119.300 0.361 0.000 2.303 116 C HA 0.883 5.343 4.460 -0.000 0.000 0.326 116 C C -0.267 174.948 174.990 0.376 0.000 1.285 116 C CA -0.801 58.383 59.018 0.277 0.000 1.675 116 C CB -0.454 27.468 27.740 0.303 0.000 2.289 116 C HN 0.851 nan 8.230 nan 0.000 0.512 117 F N 0.524 120.590 119.950 0.194 0.000 2.631 117 F HA 0.666 5.193 4.527 -0.000 0.000 0.308 117 F C -1.107 174.720 175.800 0.045 0.000 1.097 117 F CA -1.020 57.091 58.000 0.184 0.000 0.952 117 F CB 1.128 40.224 39.000 0.160 0.000 1.307 117 F HN 0.318 nan 8.300 nan 0.000 0.450 118 D N 3.766 124.345 120.400 0.299 0.000 2.453 118 D HA 0.381 5.021 4.640 -0.000 0.000 0.238 118 D C -1.979 174.518 176.300 0.328 0.000 1.088 118 D CA -2.515 51.588 54.000 0.173 0.000 0.854 118 D CB 2.275 43.219 40.800 0.239 0.000 1.076 118 D HN 0.313 nan 8.370 nan 0.000 0.533 119 P HA 0.008 nan 4.420 nan 0.000 0.222 119 P C 0.359 177.796 177.300 0.229 0.000 1.153 119 P CA 0.217 63.513 63.100 0.326 0.000 0.798 119 P CB 0.924 32.814 31.700 0.318 0.000 0.796 120 L N 0.316 121.652 121.223 0.188 0.000 2.440 120 L HA 0.370 4.710 4.340 -0.000 0.000 0.261 120 L C -1.011 175.944 176.870 0.142 0.000 1.382 120 L CA -0.695 54.247 54.840 0.170 0.000 0.871 120 L CB 0.503 42.627 42.059 0.109 0.000 1.052 120 L HN -0.271 nan 8.230 nan 0.000 0.509 121 D N 1.986 122.479 120.400 0.155 0.000 2.351 121 D HA 0.472 5.112 4.640 -0.000 0.000 0.251 121 D C 1.175 177.534 176.300 0.099 0.000 1.137 121 D CA 1.492 55.564 54.000 0.121 0.000 0.879 121 D CB 1.460 42.330 40.800 0.117 0.000 1.181 121 D HN 0.785 nan 8.370 nan 0.000 0.448 122 G N 2.630 111.481 108.800 0.084 0.000 2.175 122 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.244 122 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.244 122 G C 1.123 176.064 174.900 0.069 0.000 0.982 122 G CA 0.889 46.030 45.100 0.069 0.000 0.641 122 G HN 0.681 nan 8.290 nan 0.000 0.527 123 S N 0.849 116.593 115.700 0.073 0.000 2.469 123 S HA -0.063 4.407 4.470 -0.000 0.000 0.238 123 S C 2.526 177.157 174.600 0.051 0.000 0.998 123 S CA 1.908 60.145 58.200 0.061 0.000 0.957 123 S CB -0.530 62.703 63.200 0.056 0.000 0.764 123 S HN 1.691 nan 8.310 nan 0.000 0.514 124 S N 2.393 118.126 115.700 0.055 0.000 2.419 124 S HA -0.032 4.438 4.470 -0.000 0.000 0.233 124 S C 1.106 175.736 174.600 0.050 0.000 1.016 124 S CA 0.798 59.029 58.200 0.052 0.000 0.974 124 S CB -0.693 62.542 63.200 0.059 0.000 0.786 124 S HN 0.716 nan 8.310 nan 0.000 0.492 125 N N 0.779 119.510 118.700 0.051 0.000 2.458 125 N HA 0.303 5.043 4.740 -0.000 0.000 0.274 125 N C 0.205 175.740 175.510 0.042 0.000 1.242 125 N CA -0.206 52.872 53.050 0.046 0.000 0.904 125 N CB 0.401 38.917 38.487 0.047 0.000 1.206 125 N HN 0.235 nan 8.380 nan 0.000 0.510 126 I N 1.588 122.184 120.570 0.042 0.000 2.208 126 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 126 I C 1.380 177.518 176.117 0.034 0.000 1.097 126 I CA 1.608 62.931 61.300 0.038 0.000 1.363 126 I CB -0.373 37.648 38.000 0.034 0.000 1.051 126 I HN 0.130 nan 8.210 nan 0.000 0.413 127 D N -0.085 120.336 120.400 0.035 0.000 2.263 127 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 127 D C 1.953 178.270 176.300 0.029 0.000 0.971 127 D CA 1.124 55.144 54.000 0.033 0.000 0.867 127 D CB -0.212 40.608 40.800 0.035 0.000 0.929 127 D HN 0.531 nan 8.370 nan 0.000 0.492 128 C N -0.874 118.444 119.300 0.030 0.000 2.855 128 C HA 0.448 4.908 4.460 -0.000 0.000 0.279 128 C C 1.330 176.335 174.990 0.025 0.000 1.270 128 C CA -0.597 58.437 59.018 0.026 0.000 1.702 128 C CB -1.228 26.529 27.740 0.028 0.000 1.949 128 C HN 0.334 nan 8.230 nan 0.000 0.618 129 L N -0.186 121.053 121.223 0.027 0.000 4.040 129 L HA -0.223 4.117 4.340 -0.000 0.000 0.410 129 L C 1.148 178.036 176.870 0.030 0.000 1.187 129 L CA 0.305 55.161 54.840 0.028 0.000 0.956 129 L CB -2.451 39.621 42.059 0.021 0.000 2.022 129 L HN 0.678 nan 8.230 nan 0.000 0.897 130 A N -0.067 122.771 122.820 0.030 0.000 2.520 130 A HA 0.376 4.696 4.320 -0.000 0.000 0.235 130 A C 1.102 178.707 177.584 0.036 0.000 1.065 130 A CA 0.694 52.746 52.037 0.025 0.000 0.764 130 A CB 0.210 19.221 19.000 0.018 0.000 1.002 130 A HN 0.303 nan 8.150 nan 0.000 0.502 131 S N 0.756 116.472 115.700 0.026 0.000 2.563 131 S HA 0.298 4.768 4.470 -0.000 0.000 0.294 131 S C 0.434 175.059 174.600 0.042 0.000 1.279 131 S CA 0.699 58.919 58.200 0.034 0.000 1.069 131 S CB -0.472 62.727 63.200 -0.001 0.000 0.828 131 S HN 0.674 nan 8.310 nan 0.000 0.497 132 I N -0.562 120.070 120.570 0.104 0.000 3.294 132 I HA 1.049 5.219 4.170 -0.000 0.000 0.311 132 I C 0.184 176.404 176.117 0.171 0.000 1.111 132 I CA -1.186 60.194 61.300 0.132 0.000 0.976 132 I CB 1.945 40.042 38.000 0.162 0.000 1.260 132 I HN 0.655 nan 8.210 nan 0.000 0.474 133 G N 0.316 109.220 108.800 0.174 0.000 2.649 133 G HA2 0.597 4.557 3.960 -0.000 0.000 0.290 133 G HA3 0.597 4.557 3.960 -0.000 0.000 0.290 133 G C -1.739 173.282 174.900 0.203 0.000 1.426 133 G CA -0.463 44.665 45.100 0.047 0.000 0.794 133 G HN 0.690 nan 8.290 nan 0.000 0.483 134 T N 0.574 115.219 114.554 0.152 0.000 2.861 134 T HA 0.653 5.003 4.350 -0.000 0.000 0.287 134 T C -0.482 174.380 174.700 0.270 0.000 1.003 134 T CA -0.175 62.084 62.100 0.264 0.000 0.977 134 T CB 1.149 70.212 68.868 0.326 0.000 0.996 134 T HN 0.438 nan 8.240 nan 0.000 0.448 135 I N 4.164 124.922 120.570 0.314 0.000 2.498 135 I HA 0.663 4.833 4.170 -0.000 0.000 0.290 135 I C -1.037 175.312 176.117 0.388 0.000 1.032 135 I CA -1.164 60.299 61.300 0.273 0.000 1.073 135 I CB 1.651 39.771 38.000 0.200 0.000 1.251 135 I HN 0.661 nan 8.210 nan 0.000 0.426 136 F N 3.802 123.857 119.950 0.176 0.000 2.601 136 F HA 0.954 5.481 4.527 -0.000 0.000 0.309 136 F C -1.018 174.835 175.800 0.089 0.000 1.089 136 F CA -0.967 57.138 58.000 0.174 0.000 0.940 136 F CB 1.671 40.744 39.000 0.121 0.000 1.273 136 F HN 0.436 nan 8.300 nan 0.000 0.450 137 A N 3.474 126.406 122.820 0.186 0.000 2.398 137 A HA 0.834 5.154 4.320 -0.000 0.000 0.301 137 A C -1.469 176.144 177.584 0.048 0.000 1.041 137 A CA -0.719 51.300 52.037 -0.031 0.000 0.711 137 A CB 1.143 20.095 19.000 -0.081 0.000 1.240 137 A HN 0.813 nan 8.150 nan 0.000 0.420 138 I N 1.894 122.373 120.570 -0.152 0.000 2.433 138 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 138 I C -1.179 174.763 176.117 -0.291 0.000 1.001 138 I CA -0.495 60.768 61.300 -0.061 0.000 1.119 138 I CB 1.646 39.614 38.000 -0.054 0.000 1.289 138 I HN 0.687 nan 8.210 nan 0.000 0.438 139 Y N 3.751 124.131 120.300 0.133 0.000 2.570 139 Y HA 0.554 5.104 4.550 0.000 0.000 0.345 139 Y C -0.001 176.039 175.900 0.233 0.000 1.014 139 Y CA -0.890 57.288 58.100 0.131 0.000 1.063 139 Y CB 1.750 40.252 38.460 0.070 0.000 1.272 139 Y HN 0.424 nan 8.280 nan 0.000 0.477 140 R N 2.212 122.898 120.500 0.310 0.000 2.349 140 R HA 0.257 4.597 4.340 -0.000 0.000 0.299 140 R C -0.448 175.883 176.300 0.051 0.000 1.027 140 R CA -0.736 55.413 56.100 0.081 0.000 0.958 140 R CB 0.755 31.063 30.300 0.014 0.000 1.047 140 R HN 0.628 nan 8.270 nan 0.000 0.468 141 K N 2.308 122.687 120.400 -0.034 0.000 2.322 141 K HA 0.034 4.354 4.320 -0.000 0.000 0.283 141 K C 0.108 176.689 176.600 -0.032 0.000 1.042 141 K CA 0.308 56.583 56.287 -0.019 0.000 0.958 141 K CB 1.010 33.489 32.500 -0.034 0.000 0.984 141 K HN 0.832 nan 8.250 nan 0.000 0.473 142 T N -1.182 113.363 114.554 -0.015 0.000 2.978 142 T HA -0.007 4.343 4.350 -0.000 0.000 0.248 142 T C 1.131 175.821 174.700 -0.017 0.000 1.018 142 T CA 0.292 62.384 62.100 -0.014 0.000 1.026 142 T CB -0.137 68.732 68.868 0.002 0.000 1.032 142 T HN 0.583 nan 8.240 nan 0.000 0.485 146 E N 1.832 122.025 120.200 -0.012 0.000 2.338 146 E HA 0.403 4.753 4.350 -0.000 0.000 0.272 146 E C -2.072 174.520 176.600 -0.013 0.000 1.029 146 E CA -1.295 55.099 56.400 -0.011 0.000 0.872 146 E CB 0.834 30.529 29.700 -0.010 0.000 1.015 146 E HN 0.085 nan 8.360 nan 0.000 0.417 147 P HA 0.049 nan 4.420 nan 0.000 0.268 147 P C -1.061 176.233 177.300 -0.011 0.000 1.204 147 P CA -0.068 63.025 63.100 -0.011 0.000 0.768 147 P CB 0.974 32.669 31.700 -0.008 0.000 0.842 148 S N 0.140 115.832 115.700 -0.014 0.000 2.672 148 S HA 0.202 4.672 4.470 -0.000 0.000 0.271 148 S C 0.984 175.570 174.600 -0.023 0.000 1.171 148 S CA -0.706 57.484 58.200 -0.016 0.000 0.817 148 S CB 1.345 64.535 63.200 -0.018 0.000 1.150 148 S HN 0.368 nan 8.310 nan 0.000 0.478 149 E N 0.640 120.824 120.200 -0.026 0.000 2.187 149 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 149 E C 1.209 177.778 176.600 -0.052 0.000 1.004 149 E CA 1.465 57.842 56.400 -0.039 0.000 0.813 149 E CB -0.056 29.622 29.700 -0.038 0.000 0.736 149 E HN 0.455 nan 8.360 nan 0.000 0.468 150 K N 0.814 121.187 120.400 -0.046 0.000 2.152 150 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 150 K C 1.486 178.045 176.600 -0.068 0.000 1.048 150 K CA 1.110 57.365 56.287 -0.054 0.000 0.933 150 K CB -0.339 32.136 32.500 -0.041 0.000 0.721 150 K HN 0.295 nan 8.250 nan 0.000 0.447 151 D N 0.679 121.044 120.400 -0.057 0.000 2.309 151 D HA -0.097 4.543 4.640 -0.000 0.000 0.212 151 D C 1.339 177.576 176.300 -0.105 0.000 0.968 151 D CA 0.845 54.808 54.000 -0.062 0.000 0.882 151 D CB 0.143 40.925 40.800 -0.030 0.000 0.918 151 D HN 0.190 nan 8.370 nan 0.000 0.503 152 A N 0.105 122.858 122.820 -0.112 0.000 2.275 152 A HA 0.128 4.448 4.320 -0.000 0.000 0.212 152 A C 1.540 178.979 177.584 -0.242 0.000 1.201 152 A CA -0.105 51.831 52.037 -0.168 0.000 0.843 152 A CB -0.097 18.847 19.000 -0.094 0.000 0.873 152 A HN 0.140 nan 8.150 nan 0.000 0.492 153 L N 0.815 121.922 121.223 -0.194 0.000 3.001 153 L HA 0.160 4.500 4.340 -0.000 0.000 0.234 153 L C -0.070 176.684 176.870 -0.194 0.000 1.321 153 L CA -0.143 54.595 54.840 -0.171 0.000 1.138 153 L CB -0.210 41.784 42.059 -0.109 0.000 1.503 153 L HN 0.433 nan 8.230 nan 0.000 0.487 154 Q N 0.307 119.911 119.800 -0.326 0.000 2.230 154 Q HA 0.272 4.611 4.340 -0.000 0.000 0.248 154 Q C 0.168 176.043 176.000 -0.207 0.000 0.915 154 Q CA -0.733 54.904 55.803 -0.276 0.000 0.900 154 Q CB 2.215 30.724 28.738 -0.380 0.000 1.229 154 Q HN 0.493 nan 8.270 nan 0.000 0.439 155 C N -0.182 119.084 119.300 -0.056 0.000 2.700 155 C HA 0.334 4.794 4.460 -0.000 0.000 0.397 155 C C 1.888 176.964 174.990 0.143 0.000 1.301 155 C CA -0.112 58.919 59.018 0.022 0.000 2.219 155 C CB -0.470 27.290 27.740 0.032 0.000 2.699 155 C HN 1.041 nan 8.230 nan 0.000 0.669 156 G N 1.148 110.044 108.800 0.161 0.000 2.470 156 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.220 156 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.220 156 G C 1.608 176.624 174.900 0.193 0.000 1.121 156 G CA 0.207 45.439 45.100 0.220 0.000 0.766 156 G HN 0.805 nan 8.290 nan 0.000 0.553 157 R N 0.472 121.069 120.500 0.162 0.000 2.241 157 R HA -0.024 4.316 4.340 -0.000 0.000 0.224 157 R C 1.408 177.797 176.300 0.147 0.000 1.101 157 R CA 0.804 56.991 56.100 0.146 0.000 0.995 157 R CB -0.740 29.624 30.300 0.106 0.000 0.870 157 R HN 0.513 nan 8.270 nan 0.000 0.463 158 N N 0.023 118.845 118.700 0.204 0.000 2.336 158 N HA 0.127 4.867 4.740 -0.000 0.000 0.189 158 N C -0.026 175.553 175.510 0.115 0.000 1.113 158 N CA -0.249 52.932 53.050 0.220 0.000 0.858 158 N CB 0.294 38.953 38.487 0.287 0.000 0.970 158 N HN 0.061 nan 8.380 nan 0.000 0.471 159 I N 0.941 121.419 120.570 -0.153 0.000 2.752 159 I HA -0.145 4.025 4.170 -0.000 0.000 0.289 159 I C 1.262 177.135 176.117 -0.407 0.000 1.197 159 I CA 0.040 60.937 61.300 -0.672 0.000 1.432 159 I CB 0.969 38.372 38.000 -0.995 0.000 1.359 159 I HN -0.020 nan 8.210 nan 0.000 0.571 160 V N 6.044 125.740 119.914 -0.364 0.000 2.685 160 V HA 0.229 4.349 4.120 -0.000 0.000 0.244 160 V C 0.672 176.661 176.094 -0.174 0.000 1.054 160 V CA 1.279 63.488 62.300 -0.151 0.000 1.076 160 V CB 0.235 32.050 31.823 -0.012 0.000 0.725 160 V HN 0.884 nan 8.190 nan 0.000 0.467 161 A N -1.056 121.586 122.820 -0.296 0.000 2.589 161 A HA 0.910 5.230 4.320 -0.000 0.000 0.296 161 A C -0.980 176.419 177.584 -0.308 0.000 1.062 161 A CA 0.168 52.091 52.037 -0.190 0.000 0.686 161 A CB 1.663 20.631 19.000 -0.053 0.000 1.282 161 A HN 0.725 nan 8.150 nan 0.000 0.404 162 A N -0.204 122.463 122.820 -0.254 0.000 2.610 162 A HA 1.036 5.356 4.320 -0.000 0.000 0.291 162 A C -0.156 177.115 177.584 -0.522 0.000 1.086 162 A CA 0.006 51.777 52.037 -0.443 0.000 0.677 162 A CB 1.132 19.892 19.000 -0.400 0.000 1.278 162 A HN 2.733 nan 8.150 nan 0.000 0.414 163 G N -1.310 106.860 108.800 -1.049 0.000 2.342 163 G HA2 0.692 4.652 3.960 -0.000 0.000 0.297 163 G HA3 0.692 4.652 3.960 -0.000 0.000 0.297 163 G C -1.664 172.820 174.900 -0.693 0.000 1.313 163 G CA 0.252 44.845 45.100 -0.846 0.000 0.830 163 G HN 2.162 nan 8.290 nan 0.000 0.506 164 Y N -2.051 118.098 120.300 -0.252 0.000 2.571 164 Y HA 0.875 5.425 4.550 -0.000 0.000 0.341 164 Y C -0.250 175.615 175.900 -0.057 0.000 1.076 164 Y CA -1.579 56.465 58.100 -0.093 0.000 1.029 164 Y CB 1.403 39.801 38.460 -0.104 0.000 1.308 164 Y HN 1.230 nan 8.280 nan 0.000 0.461 165 A N 2.812 125.714 122.820 0.136 0.000 2.330 165 A HA 0.728 5.048 4.320 -0.000 0.000 0.327 165 A C -1.908 175.481 177.584 -0.324 0.000 1.155 165 A CA -0.705 51.256 52.037 -0.126 0.000 0.803 165 A CB 1.259 20.139 19.000 -0.200 0.000 1.208 165 A HN 0.832 nan 8.150 nan 0.000 0.477 166 L N 2.881 123.902 121.223 -0.337 0.000 2.298 166 L HA 0.590 4.930 4.340 -0.000 0.000 0.284 166 L C -1.603 175.017 176.870 -0.416 0.000 1.013 166 L CA -0.471 54.152 54.840 -0.363 0.000 0.824 166 L CB 0.642 42.559 42.059 -0.238 0.000 1.221 166 L HN 0.564 nan 8.230 nan 0.000 0.418 167 Y N 5.250 125.573 120.300 0.038 0.000 2.751 167 Y HA 0.660 5.210 4.550 -0.000 0.000 0.333 167 Y C 0.925 176.833 175.900 0.014 0.000 1.122 167 Y CA -0.190 57.931 58.100 0.034 0.000 1.367 167 Y CB 0.410 38.894 38.460 0.039 0.000 1.242 167 Y HN 0.703 nan 8.280 nan 0.000 0.505 168 G N 0.381 109.226 108.800 0.076 0.000 3.175 168 G HA2 0.200 4.160 3.960 -0.000 0.000 0.153 168 G HA3 0.200 4.160 3.960 -0.000 0.000 0.153 168 G C 0.948 175.878 174.900 0.051 0.000 1.216 168 G CA -0.105 45.022 45.100 0.045 0.000 0.943 168 G HN 0.408 nan 8.290 nan 0.000 0.611 169 S N -0.554 115.168 115.700 0.035 0.000 2.400 169 S HA 0.273 4.743 4.470 -0.000 0.000 0.232 169 S C 1.066 175.687 174.600 0.034 0.000 1.025 169 S CA 1.347 59.567 58.200 0.034 0.000 0.993 169 S CB -0.354 62.864 63.200 0.030 0.000 0.808 169 S HN 1.319 nan 8.310 nan 0.000 0.478 170 A N 0.246 123.086 122.820 0.033 0.000 2.485 170 A HA 0.716 5.036 4.320 -0.000 0.000 0.292 170 A C -0.443 177.171 177.584 0.050 0.000 1.147 170 A CA -0.711 51.347 52.037 0.035 0.000 0.750 170 A CB 1.113 20.128 19.000 0.025 0.000 1.331 170 A HN 0.160 nan 8.150 nan 0.000 0.419 171 T N 1.317 115.913 114.554 0.070 0.000 2.744 171 T HA 0.530 4.880 4.350 -0.000 0.000 0.291 171 T C -0.543 174.248 174.700 0.152 0.000 0.957 171 T CA 0.108 62.279 62.100 0.118 0.000 1.002 171 T CB 0.169 69.155 68.868 0.197 0.000 0.919 171 T HN 0.604 nan 8.240 nan 0.000 0.468 172 L N 3.994 125.270 121.223 0.089 0.000 2.370 172 L HA 0.862 5.202 4.340 -0.000 0.000 0.266 172 L C -1.369 175.517 176.870 0.027 0.000 1.002 172 L CA -0.797 54.099 54.840 0.093 0.000 0.818 172 L CB 1.686 43.696 42.059 -0.082 0.000 1.325 172 L HN 0.355 nan 8.230 nan 0.000 0.418 173 V N 3.559 123.467 119.914 -0.010 0.000 2.495 173 V HA 0.784 4.904 4.120 -0.000 0.000 0.298 173 V C -0.001 175.997 176.094 -0.159 0.000 1.031 173 V CA -0.336 61.853 62.300 -0.186 0.000 0.871 173 V CB 1.640 33.170 31.823 -0.489 0.000 0.988 173 V HN 0.895 nan 8.190 nan 0.000 0.432 174 A N 5.197 127.762 122.820 -0.426 0.000 2.304 174 A HA 0.900 5.220 4.320 -0.000 0.000 0.323 174 A C -1.213 176.165 177.584 -0.343 0.000 1.195 174 A CA -0.438 51.319 52.037 -0.467 0.000 0.826 174 A CB 1.108 19.536 19.000 -0.954 0.000 1.184 174 A HN 0.768 nan 8.150 nan 0.000 0.496 175 L N 1.967 123.128 121.223 -0.104 0.000 2.436 175 L HA 0.769 5.109 4.340 -0.000 0.000 0.268 175 L C -0.392 176.505 176.870 0.044 0.000 0.974 175 L CA 0.155 54.989 54.840 -0.010 0.000 0.826 175 L CB 2.209 44.321 42.059 0.088 0.000 1.291 175 L HN 0.666 nan 8.230 nan 0.000 0.406 176 S N 1.030 116.774 115.700 0.074 0.000 2.536 176 S HA 0.680 5.150 4.470 -0.000 0.000 0.287 176 S C 0.129 174.862 174.600 0.223 0.000 1.101 176 S CA 0.199 58.483 58.200 0.140 0.000 0.950 176 S CB 1.408 64.655 63.200 0.079 0.000 1.056 176 S HN 0.810 nan 8.310 nan 0.000 0.481 177 T N 0.325 114.985 114.554 0.178 0.000 3.228 177 T HA 0.522 4.872 4.350 -0.000 0.000 0.278 177 T C 1.160 175.961 174.700 0.169 0.000 1.014 177 T CA 0.340 62.532 62.100 0.153 0.000 0.904 177 T CB 0.121 69.041 68.868 0.088 0.000 1.110 177 T HN 1.609 nan 8.240 nan 0.000 0.541 178 G N 1.575 110.491 108.800 0.194 0.000 2.184 178 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.206 178 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.206 178 G C 0.127 175.048 174.900 0.035 0.000 0.995 178 G CA -0.243 44.934 45.100 0.128 0.000 0.651 178 G HN 0.551 nan 8.290 nan 0.000 0.511 179 Q N 0.373 120.195 119.800 0.036 0.000 2.354 179 Q HA 0.570 4.910 4.340 -0.000 0.000 0.372 179 Q C 0.869 176.874 176.000 0.008 0.000 0.923 179 Q CA 0.651 56.467 55.803 0.021 0.000 1.123 179 Q CB 0.792 29.552 28.738 0.036 0.000 1.298 179 Q HN 1.824 nan 8.270 nan 0.000 0.419 180 G N -1.031 107.748 108.800 -0.035 0.000 2.685 180 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.387 180 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.387 180 G C -1.109 173.765 174.900 -0.044 0.000 1.324 180 G CA -0.756 44.315 45.100 -0.048 0.000 0.878 180 G HN 0.193 nan 8.290 nan 0.000 0.527 181 V N 1.425 121.305 119.914 -0.057 0.000 2.459 181 V HA 0.613 4.733 4.120 -0.000 0.000 0.295 181 V C -0.661 175.385 176.094 -0.080 0.000 1.029 181 V CA -0.723 61.539 62.300 -0.063 0.000 0.874 181 V CB 1.826 33.599 31.823 -0.083 0.000 0.985 181 V HN 0.728 nan 8.190 nan 0.000 0.438 182 D N 4.201 124.549 120.400 -0.085 0.000 2.350 182 D HA 0.605 5.245 4.640 -0.000 0.000 0.245 182 D C -0.696 175.399 176.300 -0.342 0.000 1.036 182 D CA -0.266 53.574 54.000 -0.267 0.000 0.848 182 D CB 2.715 43.324 40.800 -0.318 0.000 1.307 182 D HN 0.288 nan 8.370 nan 0.000 0.469 183 L N 1.750 122.660 121.223 -0.521 0.000 2.322 183 L HA 0.530 4.870 4.340 -0.000 0.000 0.281 183 L C -0.753 175.738 176.870 -0.632 0.000 1.014 183 L CA -0.769 53.847 54.840 -0.374 0.000 0.815 183 L CB 0.774 42.731 42.059 -0.170 0.000 1.247 183 L HN 0.187 nan 8.230 nan 0.000 0.421 184 F N 2.567 122.455 119.950 -0.104 0.000 2.551 184 F HA 0.619 5.146 4.527 -0.000 0.000 0.316 184 F C -0.018 175.864 175.800 0.136 0.000 1.089 184 F CA -0.683 57.309 58.000 -0.013 0.000 0.915 184 F CB 2.279 41.246 39.000 -0.056 0.000 1.186 184 F HN 0.326 nan 8.300 nan 0.000 0.456 185 M N 3.273 123.082 119.600 0.349 0.000 2.311 185 M HA 0.523 5.003 4.480 -0.000 0.000 0.325 185 M C -1.492 174.919 176.300 0.184 0.000 1.061 185 M CA -0.947 54.507 55.300 0.257 0.000 0.957 185 M CB 1.528 34.191 32.600 0.104 0.000 1.646 185 M HN 0.560 nan 8.290 nan 0.000 0.434 186 L N 4.552 125.748 121.223 -0.045 0.000 2.418 186 L HA 0.249 4.589 4.340 -0.000 0.000 0.274 186 L C -0.677 176.067 176.870 -0.210 0.000 1.135 186 L CA 0.629 55.172 54.840 -0.495 0.000 0.870 186 L CB 0.165 41.803 42.059 -0.701 0.000 1.154 186 L HN 0.627 nan 8.230 nan 0.000 0.462 187 D N 7.383 127.675 120.400 -0.180 0.000 2.411 187 D HA 0.275 4.915 4.640 -0.000 0.000 0.225 187 D C -1.930 174.299 176.300 -0.120 0.000 1.156 187 D CA -2.132 51.807 54.000 -0.102 0.000 0.874 187 D CB 1.579 42.346 40.800 -0.055 0.000 1.034 187 D HN 0.363 nan 8.370 nan 0.000 0.502 188 P HA -0.007 nan 4.420 nan 0.000 0.223 188 P C 0.937 178.200 177.300 -0.062 0.000 1.151 188 P CA 0.561 63.608 63.100 -0.089 0.000 0.787 188 P CB 0.275 31.937 31.700 -0.063 0.000 0.788 189 A N -0.520 122.271 122.820 -0.048 0.000 1.968 189 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 189 A C 2.038 179.601 177.584 -0.034 0.000 1.169 189 A CA 1.154 53.171 52.037 -0.034 0.000 0.638 189 A CB -1.342 17.644 19.000 -0.024 0.000 0.812 189 A HN 0.191 nan 8.150 nan 0.000 0.446 190 L N -1.371 119.827 121.223 -0.041 0.000 2.249 190 L HA 0.331 4.671 4.340 -0.000 0.000 0.207 190 L C 1.495 178.338 176.870 -0.046 0.000 1.090 190 L CA 1.747 56.566 54.840 -0.035 0.000 0.802 190 L CB -0.237 41.805 42.059 -0.027 0.000 0.947 190 L HN 0.716 nan 8.230 nan 0.000 0.453 191 G N -0.101 108.653 108.800 -0.076 0.000 2.149 191 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.235 191 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.235 191 G C 0.042 174.879 174.900 -0.105 0.000 1.018 191 G CA 0.357 45.402 45.100 -0.093 0.000 0.728 191 G HN 0.422 nan 8.290 nan 0.000 0.508 192 E N -1.260 118.865 120.200 -0.125 0.000 2.383 192 E HA 0.559 4.909 4.350 -0.000 0.000 0.275 192 E C -0.864 175.660 176.600 -0.127 0.000 0.918 192 E CA -0.925 55.430 56.400 -0.074 0.000 0.764 192 E CB 1.405 31.109 29.700 0.008 0.000 1.252 192 E HN 0.036 nan 8.360 nan 0.000 0.449 193 F N 0.778 120.732 119.950 0.006 0.000 2.412 193 F HA 0.221 4.748 4.527 -0.000 0.000 0.348 193 F C 0.421 176.282 175.800 0.101 0.000 1.102 193 F CA -0.346 57.678 58.000 0.040 0.000 1.196 193 F CB 0.986 39.971 39.000 -0.025 0.000 1.144 193 F HN 0.015 nan 8.300 nan 0.000 0.541 194 V N 5.157 125.265 119.914 0.323 0.000 2.459 194 V HA 0.255 4.375 4.120 -0.000 0.000 0.295 194 V C -0.454 175.787 176.094 0.244 0.000 1.029 194 V CA -1.047 61.392 62.300 0.231 0.000 0.874 194 V CB 1.770 33.659 31.823 0.109 0.000 0.985 194 V HN 0.506 nan 8.190 nan 0.000 0.438 195 L N 6.504 127.827 121.223 0.167 0.000 2.477 195 L HA 0.204 4.544 4.340 -0.000 0.000 0.272 195 L C 0.887 177.636 176.870 -0.201 0.000 1.157 195 L CA 0.876 55.572 54.840 -0.240 0.000 0.889 195 L CB 1.189 43.064 42.059 -0.307 0.000 1.158 195 L HN 0.628 nan 8.230 nan 0.000 0.473 196 V N 0.855 120.604 119.914 -0.275 0.000 3.572 196 V HA 0.455 4.575 4.120 -0.000 0.000 0.260 196 V C 0.414 176.403 176.094 -0.175 0.000 1.324 196 V CA 0.072 62.277 62.300 -0.158 0.000 1.068 196 V CB -0.134 31.640 31.823 -0.080 0.000 0.837 196 V HN 0.815 nan 8.190 nan 0.000 0.450 197 E N 0.833 120.874 120.200 -0.266 0.000 2.291 197 E HA 0.409 4.759 4.350 -0.000 0.000 0.276 197 E C -1.312 175.121 176.600 -0.279 0.000 0.896 197 E CA -0.561 55.715 56.400 -0.207 0.000 0.774 197 E CB 2.181 31.797 29.700 -0.140 0.000 1.227 197 E HN 0.358 nan 8.360 nan 0.000 0.413 198 K N 3.173 123.452 120.400 -0.202 0.000 2.185 198 K HA 0.175 4.495 4.320 -0.000 0.000 0.269 198 K C -0.887 175.655 176.600 -0.097 0.000 0.987 198 K CA -0.246 55.938 56.287 -0.171 0.000 0.865 198 K CB 0.841 33.282 32.500 -0.097 0.000 1.090 198 K HN 0.613 nan 8.250 nan 0.000 0.450 199 D N 2.212 122.564 120.400 -0.079 0.000 2.705 199 D HA -0.173 4.467 4.640 -0.000 0.000 0.240 199 D C -0.868 175.399 176.300 -0.055 0.000 1.137 199 D CA 0.522 54.494 54.000 -0.047 0.000 0.677 199 D CB -0.704 40.084 40.800 -0.020 0.000 1.049 199 D HN 0.211 nan 8.370 nan 0.000 0.427 200 V N 1.042 120.913 119.914 -0.071 0.000 2.637 200 V HA 0.291 4.411 4.120 -0.000 0.000 0.296 200 V C 0.174 176.237 176.094 -0.051 0.000 1.046 200 V CA 0.206 62.468 62.300 -0.064 0.000 1.066 200 V CB 1.068 32.845 31.823 -0.076 0.000 0.968 200 V HN 0.138 nan 8.190 nan 0.000 0.483 201 K N 6.330 126.706 120.400 -0.040 0.000 2.270 201 K HA 0.501 4.820 4.320 -0.000 0.000 0.255 201 K C -0.418 176.167 176.600 -0.024 0.000 0.936 201 K CA -0.604 55.664 56.287 -0.030 0.000 0.809 201 K CB 2.237 34.724 32.500 -0.022 0.000 1.131 201 K HN 0.813 nan 8.250 nan 0.000 0.427 202 I N 1.892 122.451 120.570 -0.019 0.000 2.638 202 I HA 0.050 4.220 4.170 -0.000 0.000 0.286 202 I C 0.353 176.474 176.117 0.006 0.000 1.088 202 I CA -0.205 61.090 61.300 -0.008 0.000 1.397 202 I CB 0.634 38.633 38.000 -0.001 0.000 1.414 202 I HN 0.339 nan 8.210 nan 0.000 0.566 203 K N 5.706 126.115 120.400 0.016 0.000 2.380 203 K HA -0.036 4.284 4.320 -0.000 0.000 0.267 203 K C 0.886 177.505 176.600 0.031 0.000 0.990 203 K CA 0.037 56.336 56.287 0.021 0.000 0.946 203 K CB 0.681 33.197 32.500 0.026 0.000 0.937 203 K HN 0.530 nan 8.250 nan 0.000 0.491 204 K N 1.903 122.321 120.400 0.030 0.000 2.063 204 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 204 K C 0.121 176.757 176.600 0.060 0.000 1.048 204 K CA 1.624 57.935 56.287 0.039 0.000 0.928 204 K CB 0.203 32.724 32.500 0.034 0.000 0.713 204 K HN 0.358 nan 8.250 nan 0.000 0.442 205 K N -0.583 119.853 120.400 0.060 0.000 2.513 205 K HA 0.316 4.636 4.320 -0.000 0.000 0.251 205 K C -0.939 175.691 176.600 0.051 0.000 0.939 205 K CA -0.674 55.667 56.287 0.089 0.000 0.793 205 K CB 2.023 34.582 32.500 0.099 0.000 1.241 205 K HN 0.214 nan 8.250 nan 0.000 0.431 206 G N 1.614 110.447 108.800 0.056 0.000 2.938 206 G HA2 0.393 4.353 3.960 -0.000 0.000 0.258 206 G HA3 0.393 4.353 3.960 -0.000 0.000 0.258 206 G C -0.562 174.134 174.900 -0.340 0.000 1.356 206 G CA -0.509 44.558 45.100 -0.054 0.000 1.052 206 G HN 0.569 nan 8.290 nan 0.000 0.550 207 K N -0.613 119.509 120.400 -0.463 0.000 2.644 207 K HA 0.310 4.630 4.320 -0.000 0.000 0.198 207 K C -0.749 175.540 176.600 -0.519 0.000 1.113 207 K CA -0.113 55.618 56.287 -0.926 0.000 1.073 207 K CB 0.850 33.058 32.500 -0.488 0.000 0.811 207 K HN 0.129 nan 8.250 nan 0.000 0.508 208 I N 1.651 122.141 120.570 -0.134 0.000 2.533 208 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 208 I C -0.627 175.744 176.117 0.422 0.000 1.056 208 I CA -1.140 60.250 61.300 0.151 0.000 1.057 208 I CB 1.266 39.324 38.000 0.095 0.000 1.240 208 I HN 0.070 nan 8.210 nan 0.000 0.423 209 Y N 2.726 123.219 120.300 0.322 0.000 2.485 209 Y HA 0.771 5.321 4.550 -0.000 0.000 0.345 209 Y C -0.370 175.668 175.900 0.230 0.000 0.998 209 Y CA -1.078 57.200 58.100 0.298 0.000 1.059 209 Y CB 1.917 40.548 38.460 0.286 0.000 1.234 209 Y HN 0.468 nan 8.280 nan 0.000 0.461 210 S N 5.984 121.829 115.700 0.242 0.000 2.721 210 S HA 0.705 5.175 4.470 -0.000 0.000 0.264 210 S C -1.400 173.307 174.600 0.177 0.000 1.161 210 S CA -0.608 57.743 58.200 0.253 0.000 1.113 210 S CB -0.195 63.284 63.200 0.466 0.000 1.079 210 S HN 1.037 nan 8.310 nan 0.000 0.479 211 L N 2.202 123.391 121.223 -0.058 0.000 2.671 211 L HA 0.711 5.051 4.340 -0.000 0.000 0.259 211 L C -1.244 175.059 176.870 -0.946 0.000 1.021 211 L CA -1.097 53.453 54.840 -0.482 0.000 0.871 211 L CB 1.559 43.465 42.059 -0.255 0.000 1.472 211 L HN 0.429 nan 8.230 nan 0.000 0.410 212 N N 1.385 119.392 118.700 -1.154 0.000 2.448 212 N HA 0.119 4.859 4.740 -0.000 0.000 0.250 212 N C 0.250 175.574 175.510 -0.310 0.000 1.136 212 N CA 0.221 52.767 53.050 -0.840 0.000 0.953 212 N CB 0.631 38.714 38.487 -0.674 0.000 1.251 212 N HN 0.779 nan 8.380 nan 0.000 0.502 213 E N 1.522 121.610 120.200 -0.186 0.000 2.511 213 E HA -0.013 4.337 4.350 -0.000 0.000 0.196 213 E C 1.386 177.868 176.600 -0.196 0.000 1.066 213 E CA 0.039 56.425 56.400 -0.022 0.000 0.871 213 E CB 0.193 29.931 29.700 0.063 0.000 0.863 213 E HN 0.710 nan 8.360 nan 0.000 0.520 214 G N 0.418 109.033 108.800 -0.308 0.000 2.498 214 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 214 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 214 G C 0.748 175.412 174.900 -0.393 0.000 1.119 214 G CA 0.374 45.260 45.100 -0.357 0.000 0.766 214 G HN 0.239 nan 8.290 nan 0.000 0.552 215 Y N 0.597 120.723 120.300 -0.289 0.000 2.495 215 Y HA 0.489 5.039 4.550 0.000 0.000 0.293 215 Y C 2.354 177.644 175.900 -1.017 0.000 1.186 215 Y CA -0.951 56.931 58.100 -0.362 0.000 1.266 215 Y CB -0.363 38.055 38.460 -0.070 0.000 1.101 215 Y HN 0.211 nan 8.280 nan 0.000 0.517 216 A N 1.141 123.385 122.820 -0.960 0.000 1.948 216 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 216 A C 2.338 179.538 177.584 -0.640 0.000 1.177 216 A CA 2.058 53.436 52.037 -1.098 0.000 0.636 216 A CB -0.434 18.314 19.000 -0.419 0.000 0.815 216 A HN 0.562 nan 8.150 nan 0.000 0.449 217 K N -2.047 118.029 120.400 -0.539 0.000 2.439 217 K HA -0.095 4.225 4.320 -0.000 0.000 0.197 217 K C 0.887 177.282 176.600 -0.341 0.000 1.041 217 K CA 1.291 57.321 56.287 -0.428 0.000 0.970 217 K CB -0.316 31.888 32.500 -0.493 0.000 0.773 217 K HN 0.491 nan 8.250 nan 0.000 0.479 218 Y N 0.183 120.407 120.300 -0.125 0.000 2.462 218 Y HA 0.265 4.815 4.550 -0.000 0.000 0.261 218 Y C 0.266 176.235 175.900 0.114 0.000 1.146 218 Y CA -1.439 56.651 58.100 -0.017 0.000 1.283 218 Y CB -0.075 38.371 38.460 -0.024 0.000 1.090 218 Y HN -0.156 nan 8.280 nan 0.000 0.526 219 F N 2.169 122.208 119.950 0.148 0.000 2.506 219 F HA 0.121 4.648 4.527 -0.000 0.000 0.351 219 F C 0.896 176.745 175.800 0.081 0.000 1.136 219 F CA -1.502 56.562 58.000 0.107 0.000 1.298 219 F CB 0.010 39.058 39.000 0.080 0.000 1.145 219 F HN 0.124 nan 8.300 nan 0.000 0.593 220 D N 0.644 121.198 120.400 0.258 0.000 2.360 220 D HA 0.311 4.951 4.640 -0.000 0.000 0.242 220 D C 0.830 177.194 176.300 0.106 0.000 1.184 220 D CA -0.140 53.941 54.000 0.135 0.000 0.930 220 D CB 0.420 41.269 40.800 0.082 0.000 1.161 220 D HN 0.499 nan 8.370 nan 0.000 0.447 221 A N 1.131 123.986 122.820 0.059 0.000 2.024 221 A HA 0.000 4.320 4.320 -0.000 0.000 0.220 221 A C 2.149 179.728 177.584 -0.008 0.000 1.164 221 A CA 2.115 54.172 52.037 0.033 0.000 0.643 221 A CB -1.165 17.840 19.000 0.010 0.000 0.806 221 A HN 0.723 nan 8.150 nan 0.000 0.451 222 A N -0.980 121.809 122.820 -0.052 0.000 1.898 222 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 222 A C 2.296 179.797 177.584 -0.139 0.000 1.181 222 A CA 2.168 54.112 52.037 -0.155 0.000 0.620 222 A CB -1.105 17.727 19.000 -0.281 0.000 0.819 222 A HN 0.428 nan 8.150 nan 0.000 0.442 223 T N -0.327 114.185 114.554 -0.070 0.000 2.777 223 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 223 T C 2.010 176.689 174.700 -0.035 0.000 1.040 223 T CA 1.817 63.877 62.100 -0.065 0.000 1.141 223 T CB -0.543 68.089 68.868 -0.392 0.000 0.868 223 T HN 0.517 nan 8.240 nan 0.000 0.444 224 T N 1.696 116.282 114.554 0.052 0.000 2.684 224 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 224 T C 1.938 176.670 174.700 0.053 0.000 1.036 224 T CA 1.572 63.753 62.100 0.135 0.000 1.148 224 T CB -0.273 68.685 68.868 0.150 0.000 0.863 224 T HN 0.552 nan 8.240 nan 0.000 0.436 225 E N -0.423 119.788 120.200 0.018 0.000 2.077 225 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 225 E C 2.026 178.611 176.600 -0.025 0.000 0.989 225 E CA 0.953 57.344 56.400 -0.015 0.000 0.800 225 E CB -0.224 29.456 29.700 -0.033 0.000 0.746 225 E HN 0.619 nan 8.360 nan 0.000 0.452 226 Y N 0.538 120.768 120.300 -0.115 0.000 2.145 226 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 226 Y C 2.058 177.852 175.900 -0.176 0.000 1.145 226 Y CA 1.520 59.547 58.100 -0.122 0.000 1.148 226 Y CB -0.362 38.087 38.460 -0.019 0.000 0.981 226 Y HN -0.088 nan 8.280 nan 0.000 0.507 227 V N 0.480 120.316 119.914 -0.130 0.000 2.343 227 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 227 V C 2.350 178.279 176.094 -0.276 0.000 1.051 227 V CA 2.223 64.352 62.300 -0.286 0.000 1.036 227 V CB -0.806 30.992 31.823 -0.042 0.000 0.654 227 V HN 0.415 nan 8.190 nan 0.000 0.451 228 Q N 0.410 120.142 119.800 -0.113 0.000 2.135 228 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 228 Q C 2.115 178.083 176.000 -0.054 0.000 0.981 228 Q CA 1.925 57.721 55.803 -0.010 0.000 0.856 228 Q CB -0.252 28.480 28.738 -0.009 0.000 0.902 228 Q HN 0.562 nan 8.270 nan 0.000 0.425 229 K N -0.467 119.807 120.400 -0.210 0.000 2.097 229 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 229 K C 1.911 178.279 176.600 -0.387 0.000 1.049 229 K CA 1.147 57.277 56.287 -0.261 0.000 0.933 229 K CB 0.118 32.423 32.500 -0.325 0.000 0.717 229 K HN 0.026 nan 8.250 nan 0.000 0.442 230 K N 0.853 120.876 120.400 -0.628 0.000 2.148 230 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 230 K C 1.717 178.100 176.600 -0.363 0.000 1.050 230 K CA 1.365 57.229 56.287 -0.704 0.000 0.942 230 K CB 0.036 31.868 32.500 -1.113 0.000 0.724 230 K HN 0.149 nan 8.250 nan 0.000 0.446 231 K N -0.806 119.426 120.400 -0.280 0.000 2.211 231 K HA 0.069 4.389 4.320 -0.000 0.000 0.201 231 K C 0.157 176.499 176.600 -0.429 0.000 1.052 231 K CA 0.505 56.632 56.287 -0.267 0.000 0.973 231 K CB 0.236 32.617 32.500 -0.199 0.000 0.766 231 K HN -0.054 nan 8.250 nan 0.000 0.466 232 F N 1.647 121.531 119.950 -0.110 0.000 2.531 232 F HA 0.285 4.812 4.527 -0.000 0.000 0.333 232 F C -2.454 173.292 175.800 -0.090 0.000 1.292 232 F CA -2.756 55.198 58.000 -0.076 0.000 1.184 232 F CB 0.846 39.805 39.000 -0.069 0.000 1.426 232 F HN -0.225 nan 8.300 nan 0.000 0.559 233 P HA 0.038 nan 4.420 nan 0.000 0.268 233 P C 0.820 178.134 177.300 0.024 0.000 1.205 233 P CA 0.126 63.222 63.100 -0.007 0.000 0.771 233 P CB 1.139 32.838 31.700 -0.002 0.000 0.858 234 E N 2.211 122.414 120.200 0.004 0.000 2.110 234 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 234 E C 0.834 177.443 176.600 0.015 0.000 0.988 234 E CA 1.671 58.077 56.400 0.010 0.000 0.804 234 E CB -0.338 29.360 29.700 -0.003 0.000 0.745 234 E HN 0.491 nan 8.360 nan 0.000 0.458 235 D N -2.091 118.318 120.400 0.016 0.000 2.342 235 D HA 0.152 4.792 4.640 -0.000 0.000 0.221 235 D C 1.168 177.480 176.300 0.019 0.000 1.101 235 D CA 0.591 54.601 54.000 0.017 0.000 0.837 235 D CB 0.060 40.871 40.800 0.019 0.000 0.938 235 D HN 0.267 nan 8.370 nan 0.000 0.508 236 G N 0.579 109.392 108.800 0.022 0.000 2.199 236 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 236 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 236 G C 0.536 175.448 174.900 0.019 0.000 0.982 236 G CA 0.443 45.555 45.100 0.020 0.000 0.632 236 G HN 0.802 nan 8.290 nan 0.000 0.529 237 S N 0.433 116.149 115.700 0.026 0.000 2.576 237 S HA 0.631 5.101 4.470 -0.000 0.000 0.272 237 S C 0.868 175.487 174.600 0.033 0.000 1.352 237 S CA 0.482 58.702 58.200 0.033 0.000 1.021 237 S CB 1.517 64.749 63.200 0.054 0.000 0.887 237 S HN 1.966 nan 8.310 nan 0.000 0.542 238 A N 2.695 125.534 122.820 0.031 0.000 2.462 238 A HA 0.496 4.816 4.320 -0.000 0.000 0.243 238 A C -1.635 175.987 177.584 0.063 0.000 1.076 238 A CA -1.301 50.750 52.037 0.025 0.000 0.773 238 A CB -0.857 18.149 19.000 0.010 0.000 1.010 238 A HN 0.798 nan 8.150 nan 0.000 0.493 239 P HA 0.009 nan 4.420 nan 0.000 0.269 239 P C -0.675 176.751 177.300 0.210 0.000 1.215 239 P CA 0.312 63.456 63.100 0.073 0.000 0.780 239 P CB 0.240 31.921 31.700 -0.032 0.000 0.898 240 Y N -0.070 120.248 120.300 0.029 0.000 2.597 240 Y HA 0.154 4.704 4.550 -0.000 0.000 0.336 240 Y C 1.977 177.977 175.900 0.166 0.000 1.216 240 Y CA -0.581 57.592 58.100 0.122 0.000 1.463 240 Y CB 0.319 38.912 38.460 0.223 0.000 1.303 240 Y HN 0.432 nan 8.280 nan 0.000 0.576 241 G N 1.335 110.249 108.800 0.189 0.000 2.491 241 G HA2 0.414 4.374 3.960 -0.000 0.000 0.242 241 G HA3 0.414 4.374 3.960 -0.000 0.000 0.242 241 G C -0.855 174.053 174.900 0.013 0.000 1.266 241 G CA -0.394 44.758 45.100 0.085 0.000 0.844 241 G HN 0.780 nan 8.290 nan 0.000 0.571 242 A N 2.494 125.223 122.820 -0.152 0.000 2.317 242 A HA 0.866 5.186 4.320 -0.000 0.000 0.327 242 A C 0.074 177.549 177.584 -0.183 0.000 1.178 242 A CA -0.732 51.032 52.037 -0.454 0.000 0.817 242 A CB 1.086 19.766 19.000 -0.533 0.000 1.189 242 A HN 0.565 nan 8.150 nan 0.000 0.489 243 R N 0.740 121.162 120.500 -0.129 0.000 2.564 243 R HA 0.421 4.761 4.340 -0.000 0.000 0.284 243 R C -2.286 174.110 176.300 0.160 0.000 1.031 243 R CA -0.453 55.662 56.100 0.024 0.000 0.904 243 R CB 1.574 31.907 30.300 0.055 0.000 1.199 243 R HN 0.786 nan 8.270 nan 0.000 0.443 244 Y N 2.007 122.310 120.300 0.005 0.000 2.301 244 Y HA 0.143 4.693 4.550 -0.000 0.000 0.334 244 Y C 0.408 176.343 175.900 0.059 0.000 1.158 244 Y CA -0.416 57.720 58.100 0.061 0.000 1.266 244 Y CB 0.961 39.447 38.460 0.043 0.000 1.153 244 Y HN 0.332 nan 8.280 nan 0.000 0.453 245 V N 3.629 123.438 119.914 -0.174 0.000 2.427 245 V HA -0.031 4.089 4.120 -0.000 0.000 0.248 245 V C 1.804 177.742 176.094 -0.261 0.000 1.051 245 V CA 2.266 64.472 62.300 -0.158 0.000 1.048 245 V CB -0.857 30.894 31.823 -0.119 0.000 0.666 245 V HN 1.264 nan 8.190 nan 0.000 0.456 246 G N -0.059 108.367 108.800 -0.623 0.000 2.157 246 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 246 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 246 G C 0.361 175.164 174.900 -0.162 0.000 0.979 246 G CA 0.377 45.212 45.100 -0.441 0.000 0.650 246 G HN 0.662 nan 8.290 nan 0.000 0.529 247 S N -0.168 115.430 115.700 -0.170 0.000 2.640 247 S HA 0.626 5.096 4.470 -0.000 0.000 0.320 247 S C 1.349 175.864 174.600 -0.142 0.000 1.097 247 S CA 0.239 58.386 58.200 -0.089 0.000 1.092 247 S CB 0.907 64.069 63.200 -0.063 0.000 0.988 247 S HN 0.339 nan 8.310 nan 0.000 0.470 248 M N 4.596 124.141 119.600 -0.092 0.000 2.108 248 M HA -0.095 4.385 4.480 -0.000 0.000 0.261 248 M C 1.335 177.429 176.300 -0.344 0.000 1.066 248 M CA 2.066 57.262 55.300 -0.173 0.000 1.107 248 M CB -0.251 32.331 32.600 -0.032 0.000 1.356 248 M HN 0.665 nan 8.290 nan 0.000 0.406 249 V N 0.475 120.227 119.914 -0.270 0.000 2.343 249 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 249 V C 2.626 178.497 176.094 -0.371 0.000 1.051 249 V CA 1.807 63.865 62.300 -0.403 0.000 1.036 249 V CB -1.514 30.111 31.823 -0.329 0.000 0.654 249 V HN 0.615 nan 8.190 nan 0.000 0.451 250 A N -0.088 122.588 122.820 -0.241 0.000 1.877 250 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 250 A C 2.073 179.539 177.584 -0.196 0.000 1.186 250 A CA 2.073 54.010 52.037 -0.166 0.000 0.620 250 A CB -0.618 18.315 19.000 -0.111 0.000 0.822 250 A HN 0.534 nan 8.150 nan 0.000 0.443 251 D N -0.399 119.822 120.400 -0.299 0.000 2.117 251 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 251 D C 2.130 178.173 176.300 -0.427 0.000 0.982 251 D CA 1.440 55.237 54.000 -0.337 0.000 0.828 251 D CB -0.282 40.251 40.800 -0.445 0.000 0.967 251 D HN 0.213 nan 8.370 nan 0.000 0.464 252 V N 0.676 120.234 119.914 -0.593 0.000 2.358 252 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 252 V C 2.342 178.283 176.094 -0.255 0.000 1.047 252 V CA 1.673 63.696 62.300 -0.462 0.000 1.035 252 V CB -0.548 30.986 31.823 -0.482 0.000 0.658 252 V HN 0.219 nan 8.190 nan 0.000 0.452 253 H N 0.448 119.311 119.070 -0.345 0.000 2.353 253 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 253 H C 2.456 177.685 175.328 -0.165 0.000 1.090 253 H CA 2.223 58.160 56.048 -0.186 0.000 1.327 253 H CB -0.110 29.558 29.762 -0.155 0.000 1.383 253 H HN 0.221 nan 8.280 nan 0.000 0.508 254 R N -0.506 119.855 120.500 -0.232 0.000 2.091 254 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 254 R C 1.901 178.085 176.300 -0.194 0.000 1.136 254 R CA 1.972 57.913 56.100 -0.264 0.000 0.959 254 R CB -0.345 29.906 30.300 -0.082 0.000 0.856 254 R HN 0.389 nan 8.270 nan 0.000 0.437 255 T N 1.991 116.481 114.554 -0.107 0.000 2.684 255 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 255 T C 1.705 176.370 174.700 -0.058 0.000 1.036 255 T CA 1.420 63.508 62.100 -0.020 0.000 1.148 255 T CB -0.306 68.577 68.868 0.025 0.000 0.863 255 T HN 0.185 nan 8.240 nan 0.000 0.436 256 L N 2.118 123.261 121.223 -0.133 0.000 1.989 256 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 256 L C 2.576 179.339 176.870 -0.178 0.000 1.071 256 L CA 1.794 56.554 54.840 -0.133 0.000 0.749 256 L CB -0.751 41.237 42.059 -0.119 0.000 0.890 256 L HN 0.298 nan 8.230 nan 0.000 0.431 257 V N -3.941 115.765 119.914 -0.347 0.000 2.649 257 V HA -0.103 4.017 4.120 -0.000 0.000 0.248 257 V C 1.918 177.930 176.094 -0.137 0.000 1.054 257 V CA 1.035 63.130 62.300 -0.340 0.000 1.073 257 V CB -0.997 30.490 31.823 -0.560 0.000 0.699 257 V HN 0.425 nan 8.190 nan 0.000 0.463 258 Y N 1.821 122.063 120.300 -0.098 0.000 2.462 258 Y HA 0.657 5.207 4.550 -0.000 0.000 0.253 258 Y C 1.526 177.399 175.900 -0.046 0.000 1.095 258 Y CA -0.223 57.840 58.100 -0.063 0.000 1.283 258 Y CB 0.018 38.445 38.460 -0.055 0.000 1.138 258 Y HN 0.567 nan 8.280 nan 0.000 0.522 259 G N -0.496 108.371 108.800 0.110 0.000 2.712 259 G HA2 0.379 4.339 3.960 -0.000 0.000 0.683 259 G HA3 0.379 4.339 3.960 -0.000 0.000 0.683 259 G C 0.131 175.092 174.900 0.101 0.000 1.320 259 G CA -0.353 44.794 45.100 0.078 0.000 0.847 259 G HN 1.114 nan 8.290 nan 0.000 0.553 260 G N -1.060 107.813 108.800 0.122 0.000 2.384 260 G HA2 0.412 4.372 3.960 -0.000 0.000 0.200 260 G HA3 0.412 4.372 3.960 -0.000 0.000 0.200 260 G C -0.524 174.513 174.900 0.227 0.000 1.205 260 G CA 0.161 45.381 45.100 0.199 0.000 1.116 260 G HN 2.204 nan 8.290 nan 0.000 0.547 261 I N -0.358 120.386 120.570 0.290 0.000 2.722 261 I HA 0.757 4.927 4.170 -0.000 0.000 0.295 261 I C -1.557 174.739 176.117 0.298 0.000 1.161 261 I CA -1.211 60.239 61.300 0.251 0.000 1.032 261 I CB 1.861 40.000 38.000 0.232 0.000 1.244 261 I HN 0.794 nan 8.210 nan 0.000 0.421 262 F N 8.074 128.066 119.950 0.070 0.000 2.529 262 F HA 0.777 5.304 4.527 -0.000 0.000 0.320 262 F C -2.016 173.791 175.800 0.013 0.000 1.118 262 F CA -0.606 57.442 58.000 0.079 0.000 0.915 262 F CB 1.450 40.497 39.000 0.079 0.000 1.161 262 F HN 0.169 nan 8.300 nan 0.000 0.445 263 L N 6.898 127.636 121.223 -0.808 0.000 2.455 263 L HA 0.406 4.746 4.340 -0.000 0.000 0.264 263 L C -1.538 174.931 176.870 -0.668 0.000 0.968 263 L CA -0.656 53.791 54.840 -0.656 0.000 0.827 263 L CB 2.000 43.754 42.059 -0.507 0.000 1.317 263 L HN 0.688 nan 8.230 nan 0.000 0.407 264 Y N 3.828 123.845 120.300 -0.473 0.000 2.535 264 Y HA 0.407 4.957 4.550 -0.000 0.000 0.351 264 Y C -2.418 173.405 175.900 -0.127 0.000 1.050 264 Y CA -1.866 56.114 58.100 -0.202 0.000 1.168 264 Y CB 1.341 39.757 38.460 -0.074 0.000 1.116 264 Y HN 0.426 nan 8.280 nan 0.000 0.654 265 P HA 0.173 nan 4.420 nan 0.000 0.274 265 P C -0.231 177.162 177.300 0.155 0.000 1.256 265 P CA -0.163 62.963 63.100 0.044 0.000 0.795 265 P CB 1.043 32.715 31.700 -0.047 0.000 1.038 266 A N 1.812 124.698 122.820 0.108 0.000 2.507 266 A HA 0.313 4.633 4.320 -0.000 0.000 0.235 266 A C 0.543 178.208 177.584 0.135 0.000 1.070 266 A CA 0.371 52.471 52.037 0.105 0.000 0.768 266 A CB -0.944 18.094 19.000 0.063 0.000 1.011 266 A HN 0.840 nan 8.150 nan 0.000 0.502 267 N N -0.738 118.037 118.700 0.124 0.000 2.972 267 N HA 0.203 4.942 4.740 -0.000 0.000 0.262 267 N C 0.237 175.785 175.510 0.063 0.000 1.478 267 N CA -0.505 52.641 53.050 0.161 0.000 0.841 267 N CB 0.514 39.151 38.487 0.251 0.000 1.512 267 N HN 0.504 nan 8.380 nan 0.000 0.548 268 Q N -0.557 119.293 119.800 0.084 0.000 2.133 268 Q HA -0.189 4.151 4.340 -0.000 0.000 0.208 268 Q C 0.779 176.685 176.000 -0.156 0.000 0.991 268 Q CA 1.895 57.698 55.803 0.000 0.000 0.867 268 Q CB -0.149 28.649 28.738 0.100 0.000 0.911 268 Q HN 0.539 nan 8.270 nan 0.000 0.417 269 K N -0.486 119.702 120.400 -0.353 0.000 2.243 269 K HA 0.067 4.387 4.320 -0.000 0.000 0.201 269 K C 0.124 176.594 176.600 -0.217 0.000 1.051 269 K CA 0.400 56.450 56.287 -0.395 0.000 0.970 269 K CB 0.644 32.732 32.500 -0.688 0.000 0.755 269 K HN -0.142 nan 8.250 nan 0.000 0.465 270 S N 1.425 117.035 115.700 -0.150 0.000 2.130 270 S HA 0.211 4.681 4.470 -0.000 0.000 0.165 270 S C -2.287 172.297 174.600 -0.027 0.000 1.677 270 S CA -1.100 57.054 58.200 -0.076 0.000 1.227 270 S CB 1.187 64.365 63.200 -0.038 0.000 1.115 270 S HN 0.108 nan 8.310 nan 0.000 0.452 271 P HA -0.054 nan 4.420 nan 0.000 0.222 271 P C 0.380 177.680 177.300 -0.001 0.000 1.147 271 P CA 0.934 64.029 63.100 -0.007 0.000 0.790 271 P CB 0.162 31.854 31.700 -0.014 0.000 0.780 272 K N -0.268 120.125 120.400 -0.013 0.000 2.440 272 K HA 0.389 4.709 4.320 -0.000 0.000 0.206 272 K C 0.793 177.380 176.600 -0.022 0.000 1.025 272 K CA 0.135 56.414 56.287 -0.014 0.000 1.135 272 K CB 0.462 32.949 32.500 -0.022 0.000 0.856 272 K HN 0.115 nan 8.250 nan 0.000 0.502 273 G N 2.095 110.888 108.800 -0.013 0.000 2.796 273 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.571 273 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.571 273 G C -0.002 174.815 174.900 -0.138 0.000 1.370 273 G CA 0.018 45.098 45.100 -0.033 0.000 0.856 273 G HN 0.259 nan 8.290 nan 0.000 0.538 274 K N -1.007 119.181 120.400 -0.353 0.000 2.306 274 K HA 0.352 4.672 4.320 -0.000 0.000 0.200 274 K C 1.298 177.700 176.600 -0.330 0.000 1.083 274 K CA -0.135 55.885 56.287 -0.444 0.000 0.959 274 K CB -0.008 31.978 32.500 -0.857 0.000 0.994 274 K HN 0.509 nan 8.250 nan 0.000 0.492 275 L N 3.037 124.054 121.223 -0.343 0.000 2.452 275 L HA 0.195 4.535 4.340 -0.000 0.000 0.267 275 L C 0.212 177.000 176.870 -0.137 0.000 1.188 275 L CA -0.753 53.983 54.840 -0.173 0.000 0.821 275 L CB 0.526 42.538 42.059 -0.079 0.000 1.102 275 L HN 0.141 nan 8.230 nan 0.000 0.470 276 R N 1.976 122.385 120.500 -0.153 0.000 2.221 276 R HA 0.124 4.464 4.340 -0.000 0.000 0.327 276 R C 0.731 176.823 176.300 -0.346 0.000 1.033 276 R CA -0.615 55.306 56.100 -0.298 0.000 0.887 276 R CB 1.014 31.006 30.300 -0.513 0.000 1.057 276 R HN 0.496 nan 8.270 nan 0.000 0.455 277 L N 3.694 124.756 121.223 -0.269 0.000 1.989 277 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 277 L C 1.556 178.300 176.870 -0.210 0.000 1.071 277 L CA 1.943 56.672 54.840 -0.184 0.000 0.749 277 L CB -0.467 41.517 42.059 -0.124 0.000 0.890 277 L HN 0.573 nan 8.230 nan 0.000 0.431 278 L N -1.379 119.643 121.223 -0.335 0.000 2.072 278 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 278 L C 1.762 178.612 176.870 -0.032 0.000 1.079 278 L CA 1.792 56.536 54.840 -0.160 0.000 0.752 278 L CB -0.672 41.328 42.059 -0.100 0.000 0.906 278 L HN 0.619 nan 8.230 nan 0.000 0.436 279 Y N -4.582 115.747 120.300 0.049 0.000 2.588 279 Y HA 0.465 5.015 4.550 -0.000 0.000 0.247 279 Y C 1.390 177.334 175.900 0.074 0.000 1.157 279 Y CA -0.628 57.514 58.100 0.070 0.000 1.215 279 Y CB -0.499 37.981 38.460 0.033 0.000 1.245 279 Y HN 0.079 nan 8.280 nan 0.000 0.534 280 E N -0.352 119.844 120.200 -0.007 0.000 3.100 280 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 280 E C 1.334 177.949 176.600 0.026 0.000 1.097 280 E CA 0.790 57.219 56.400 0.049 0.000 1.339 280 E CB -0.191 29.528 29.700 0.032 0.000 1.330 280 E HN 0.320 nan 8.360 nan 0.000 0.511 281 C N 1.732 121.023 119.300 -0.015 0.000 2.476 281 C HA 0.023 4.483 4.460 -0.000 0.000 0.278 281 C C 2.418 177.435 174.990 0.045 0.000 1.274 281 C CA 0.395 59.427 59.018 0.023 0.000 1.713 281 C CB -1.009 26.734 27.740 0.005 0.000 2.039 281 C HN 0.427 nan 8.230 nan 0.000 0.484 282 N N 1.313 120.035 118.700 0.037 0.000 2.069 282 N HA -0.091 4.649 4.740 -0.000 0.000 0.191 282 N C -0.682 174.881 175.510 0.089 0.000 1.031 282 N CA 1.725 54.822 53.050 0.077 0.000 0.852 282 N CB -1.615 36.933 38.487 0.102 0.000 1.018 282 N HN 0.365 nan 8.380 nan 0.000 0.423 283 P HA -0.103 nan 4.420 nan 0.000 0.215 283 P C 1.903 179.266 177.300 0.105 0.000 1.157 283 P CA 1.170 64.291 63.100 0.036 0.000 0.863 283 P CB -0.191 31.506 31.700 -0.005 0.000 0.787 284 V N -2.324 117.650 119.914 0.100 0.000 2.548 284 V HA -0.091 4.029 4.120 -0.000 0.000 0.249 284 V C 2.228 178.388 176.094 0.110 0.000 1.055 284 V CA 1.818 64.186 62.300 0.113 0.000 1.065 284 V CB -2.033 29.817 31.823 0.044 0.000 0.681 284 V HN 0.025 nan 8.190 nan 0.000 0.462 285 A N -0.482 122.403 122.820 0.109 0.000 1.933 285 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 285 A C 2.166 179.817 177.584 0.111 0.000 1.175 285 A CA 1.948 54.045 52.037 0.100 0.000 0.628 285 A CB -0.964 18.093 19.000 0.096 0.000 0.814 285 A HN 0.763 nan 8.150 nan 0.000 0.444 286 Y N 0.608 120.912 120.300 0.007 0.000 2.145 286 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 286 Y C 2.114 178.006 175.900 -0.014 0.000 1.145 286 Y CA 1.701 59.794 58.100 -0.012 0.000 1.148 286 Y CB -0.114 38.320 38.460 -0.044 0.000 0.981 286 Y HN 0.233 nan 8.280 nan 0.000 0.507 287 I N 0.117 120.725 120.570 0.064 0.000 2.179 287 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 287 I C 2.367 178.457 176.117 -0.046 0.000 1.088 287 I CA 1.344 62.633 61.300 -0.018 0.000 1.357 287 I CB -1.169 36.878 38.000 0.078 0.000 1.051 287 I HN 0.316 nan 8.210 nan 0.000 0.409 288 I N 0.705 121.280 120.570 0.008 0.000 2.226 288 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 288 I C 2.505 178.601 176.117 -0.034 0.000 1.100 288 I CA 1.408 62.710 61.300 0.003 0.000 1.374 288 I CB -1.031 36.990 38.000 0.036 0.000 1.057 288 I HN 0.348 nan 8.210 nan 0.000 0.413 289 E N 0.258 120.424 120.200 -0.056 0.000 2.077 289 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 289 E C 2.127 178.649 176.600 -0.130 0.000 0.989 289 E CA 0.860 57.215 56.400 -0.076 0.000 0.800 289 E CB -0.025 29.634 29.700 -0.069 0.000 0.746 289 E HN 0.496 nan 8.360 nan 0.000 0.452 290 Q N -0.345 119.317 119.800 -0.229 0.000 2.226 290 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 290 Q C 1.730 177.649 176.000 -0.134 0.000 0.975 290 Q CA 1.052 56.710 55.803 -0.242 0.000 0.866 290 Q CB -0.008 28.497 28.738 -0.388 0.000 0.915 290 Q HN 0.165 nan 8.270 nan 0.000 0.440 291 A N -0.545 122.215 122.820 -0.099 0.000 2.278 291 A HA 0.375 4.695 4.320 -0.000 0.000 0.212 291 A C 1.331 178.890 177.584 -0.042 0.000 1.213 291 A CA 0.829 52.829 52.037 -0.062 0.000 0.840 291 A CB -0.016 18.955 19.000 -0.048 0.000 0.866 291 A HN 0.395 nan 8.150 nan 0.000 0.489 292 G N -2.188 106.586 108.800 -0.043 0.000 2.159 292 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.227 292 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.227 292 G C 0.690 175.584 174.900 -0.010 0.000 0.986 292 G CA 0.224 45.309 45.100 -0.024 0.000 0.651 292 G HN 1.281 nan 8.290 nan 0.000 0.523 293 G N -1.016 107.779 108.800 -0.009 0.000 2.583 293 G HA2 0.772 4.732 3.960 -0.000 0.000 0.280 293 G HA3 0.772 4.732 3.960 -0.000 0.000 0.280 293 G C -0.361 174.546 174.900 0.011 0.000 1.376 293 G CA -0.921 44.185 45.100 0.009 0.000 1.043 293 G HN 0.691 nan 8.290 nan 0.000 0.538 294 L N -0.689 120.549 121.223 0.024 0.000 2.388 294 L HA 0.698 5.038 4.340 -0.000 0.000 0.264 294 L C -0.426 176.463 176.870 0.032 0.000 0.998 294 L CA -1.044 53.812 54.840 0.025 0.000 0.817 294 L CB 2.542 44.617 42.059 0.028 0.000 1.338 294 L HN 0.640 nan 8.230 nan 0.000 0.414 295 A N 1.238 124.078 122.820 0.033 0.000 2.499 295 A HA 0.644 4.964 4.320 -0.000 0.000 0.280 295 A C -0.723 176.881 177.584 0.034 0.000 1.135 295 A CA -0.359 51.702 52.037 0.040 0.000 0.744 295 A CB 1.636 20.669 19.000 0.055 0.000 1.213 295 A HN 0.539 nan 8.150 nan 0.000 0.434 296 T N 0.287 114.854 114.554 0.021 0.000 2.924 296 T HA 0.534 4.884 4.350 -0.000 0.000 0.291 296 T C 1.383 176.093 174.700 0.016 0.000 1.045 296 T CA 0.475 62.589 62.100 0.023 0.000 1.015 296 T CB 1.384 70.270 68.868 0.030 0.000 1.103 296 T HN 1.088 nan 8.240 nan 0.000 0.496 297 T N 0.005 114.573 114.554 0.023 0.000 3.113 297 T HA 0.347 4.696 4.350 -0.000 0.000 0.256 297 T C 1.584 176.309 174.700 0.041 0.000 1.131 297 T CA 1.145 63.258 62.100 0.023 0.000 1.074 297 T CB -0.234 68.646 68.868 0.020 0.000 0.944 297 T HN 1.377 nan 8.240 nan 0.000 0.516 298 G N 0.878 109.715 108.800 0.061 0.000 2.339 298 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.209 298 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.209 298 G C 1.104 176.035 174.900 0.051 0.000 1.015 298 G CA 0.711 45.870 45.100 0.099 0.000 0.635 298 G HN 1.087 nan 8.290 nan 0.000 0.499 299 T N -1.967 112.607 114.554 0.035 0.000 2.975 299 T HA 0.524 4.874 4.350 -0.000 0.000 0.261 299 T C 0.519 175.231 174.700 0.020 0.000 0.984 299 T CA 1.230 63.343 62.100 0.021 0.000 0.911 299 T CB 0.472 69.349 68.868 0.015 0.000 1.127 299 T HN 1.472 nan 8.240 nan 0.000 0.514 300 Q N -0.162 119.651 119.800 0.023 0.000 2.633 300 Q HA 0.540 4.880 4.340 -0.000 0.000 0.289 300 Q C -3.520 172.495 176.000 0.026 0.000 0.940 300 Q CA -2.299 53.518 55.803 0.022 0.000 0.785 300 Q CB 0.825 29.574 28.738 0.019 0.000 1.467 300 Q HN -0.104 nan 8.270 nan 0.000 0.401 301 P HA 0.022 nan 4.420 nan 0.000 0.271 301 P C 0.684 178.006 177.300 0.036 0.000 1.216 301 P CA -0.216 62.904 63.100 0.033 0.000 0.776 301 P CB 0.889 32.610 31.700 0.036 0.000 0.881 302 V N 3.724 123.662 119.914 0.039 0.000 2.392 302 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 302 V C 2.128 178.253 176.094 0.051 0.000 1.059 302 V CA 1.867 64.191 62.300 0.040 0.000 1.051 302 V CB -1.056 30.795 31.823 0.046 0.000 0.658 302 V HN 0.566 nan 8.190 nan 0.000 0.455 303 L N -0.297 120.966 121.223 0.068 0.000 2.456 303 L HA -0.103 4.237 4.340 -0.000 0.000 0.224 303 L C 1.776 178.690 176.870 0.074 0.000 1.148 303 L CA 0.983 55.877 54.840 0.089 0.000 0.825 303 L CB -0.473 41.656 42.059 0.117 0.000 0.937 303 L HN 0.385 nan 8.230 nan 0.000 0.450 304 D N -0.694 119.737 120.400 0.052 0.000 2.350 304 D HA 0.055 4.695 4.640 -0.000 0.000 0.213 304 D C 0.673 176.990 176.300 0.027 0.000 1.031 304 D CA 0.249 54.273 54.000 0.040 0.000 0.861 304 D CB 0.597 41.417 40.800 0.034 0.000 0.926 304 D HN 0.037 nan 8.370 nan 0.000 0.520 305 V N 1.841 121.768 119.914 0.023 0.000 2.599 305 V HA -0.063 4.057 4.120 -0.000 0.000 0.300 305 V C 0.624 176.718 176.094 -0.000 0.000 1.034 305 V CA -0.117 62.188 62.300 0.008 0.000 1.115 305 V CB 0.796 32.620 31.823 0.002 0.000 0.934 305 V HN -0.083 nan 8.190 nan 0.000 0.485 306 K N 8.166 128.561 120.400 -0.008 0.000 2.267 306 K HA 0.407 4.727 4.320 -0.000 0.000 0.282 306 K C -2.609 173.971 176.600 -0.032 0.000 1.078 306 K CA -1.995 54.280 56.287 -0.019 0.000 0.903 306 K CB 0.865 33.356 32.500 -0.016 0.000 1.111 306 K HN 0.346 nan 8.250 nan 0.000 0.475 307 P HA 0.124 nan 4.420 nan 0.000 0.271 307 P C -0.460 176.806 177.300 -0.056 0.000 1.216 307 P CA -0.066 62.997 63.100 -0.061 0.000 0.771 307 P CB 1.029 32.675 31.700 -0.090 0.000 0.864 308 E N 1.022 121.193 120.200 -0.048 0.000 2.413 308 E HA 0.303 4.653 4.350 -0.000 0.000 0.203 308 E C 0.104 176.680 176.600 -0.041 0.000 0.957 308 E CA 0.015 56.391 56.400 -0.039 0.000 0.950 308 E CB 0.545 30.228 29.700 -0.028 0.000 0.957 308 E HN 0.497 nan 8.360 nan 0.000 0.497 309 A N 0.659 123.450 122.820 -0.049 0.000 2.520 309 A HA 0.338 4.658 4.320 -0.000 0.000 0.298 309 A C 0.478 178.012 177.584 -0.084 0.000 1.051 309 A CA -0.693 51.315 52.037 -0.048 0.000 0.690 309 A CB 0.530 19.522 19.000 -0.014 0.000 1.281 309 A HN 0.232 nan 8.150 nan 0.000 0.402 310 I N -1.357 119.134 120.570 -0.132 0.000 2.454 310 I HA -0.114 4.056 4.170 -0.000 0.000 0.254 310 I C 0.748 176.668 176.117 -0.327 0.000 1.156 310 I CA 1.348 62.499 61.300 -0.248 0.000 1.433 310 I CB -0.248 37.559 38.000 -0.322 0.000 1.082 310 I HN 0.621 nan 8.210 nan 0.000 0.432 311 H N 1.584 120.683 119.070 0.048 0.000 2.487 311 H HA 0.293 4.849 4.556 -0.000 0.000 0.290 311 H C 0.167 175.478 175.328 -0.027 0.000 1.081 311 H CA -0.361 55.722 56.048 0.059 0.000 1.116 311 H CB -0.179 29.642 29.762 0.098 0.000 1.560 311 H HN 0.540 nan 8.280 nan 0.000 0.548 312 Q N 1.898 121.697 119.800 -0.001 0.000 2.304 312 Q HA -0.002 4.338 4.340 -0.000 0.000 0.301 312 Q C -0.209 175.750 176.000 -0.068 0.000 1.063 312 Q CA 0.293 56.076 55.803 -0.034 0.000 0.947 312 Q CB 0.668 29.372 28.738 -0.057 0.000 1.201 312 Q HN 0.372 nan 8.270 nan 0.000 0.389 313 R N 1.751 122.218 120.500 -0.054 0.000 2.573 313 R HA 0.675 5.015 4.340 -0.000 0.000 0.272 313 R C -1.075 175.185 176.300 -0.066 0.000 1.009 313 R CA -0.784 55.270 56.100 -0.077 0.000 1.059 313 R CB 1.833 32.088 30.300 -0.074 0.000 1.112 313 R HN 0.445 nan 8.270 nan 0.000 0.517 314 V N 2.316 122.188 119.914 -0.070 0.000 2.971 314 V HA 0.418 4.538 4.120 -0.000 0.000 0.309 314 V C -2.522 173.552 176.094 -0.033 0.000 1.130 314 V CA -2.637 59.638 62.300 -0.042 0.000 0.964 314 V CB 2.648 34.450 31.823 -0.035 0.000 1.029 314 V HN 0.592 nan 8.190 nan 0.000 0.427 315 P HA 0.320 nan 4.420 nan 0.000 0.269 315 P C -1.366 175.942 177.300 0.013 0.000 1.209 315 P CA -0.059 63.052 63.100 0.017 0.000 0.776 315 P CB 0.578 32.295 31.700 0.029 0.000 0.876 316 L N 4.085 125.318 121.223 0.016 0.000 2.439 316 L HA 0.545 4.885 4.340 -0.000 0.000 0.270 316 L C -1.493 175.335 176.870 -0.071 0.000 0.972 316 L CA -0.381 54.469 54.840 0.017 0.000 0.836 316 L CB 1.229 43.346 42.059 0.097 0.000 1.255 316 L HN 0.157 nan 8.230 nan 0.000 0.404 317 I N 6.570 127.081 120.570 -0.099 0.000 2.478 317 I HA 0.665 4.835 4.170 -0.000 0.000 0.287 317 I C -1.116 174.958 176.117 -0.072 0.000 1.042 317 I CA -0.378 60.791 61.300 -0.219 0.000 1.067 317 I CB 1.871 39.596 38.000 -0.459 0.000 1.233 317 I HN 0.514 nan 8.210 nan 0.000 0.431 318 L N 4.101 125.331 121.223 0.012 0.000 2.469 318 L HA 1.161 5.501 4.340 -0.000 0.000 0.256 318 L C -0.099 176.830 176.870 0.100 0.000 1.006 318 L CA -0.272 54.613 54.840 0.076 0.000 0.832 318 L CB 1.642 43.778 42.059 0.128 0.000 1.421 318 L HN 0.805 nan 8.230 nan 0.000 0.410 319 G N -0.340 108.508 108.800 0.079 0.000 2.288 319 G HA2 0.168 4.128 3.960 -0.000 0.000 0.227 319 G HA3 0.168 4.128 3.960 -0.000 0.000 0.227 319 G C -1.107 173.835 174.900 0.071 0.000 1.339 319 G CA -0.349 44.803 45.100 0.087 0.000 1.057 319 G HN 0.842 nan 8.290 nan 0.000 0.470 320 S N 3.095 118.847 115.700 0.087 0.000 2.552 320 S HA 0.351 4.821 4.470 -0.000 0.000 0.289 320 S C -0.770 173.877 174.600 0.078 0.000 1.304 320 S CA 0.126 58.374 58.200 0.079 0.000 1.063 320 S CB 1.640 64.900 63.200 0.100 0.000 0.848 320 S HN 0.509 nan 8.310 nan 0.000 0.499 321 P HA -0.131 nan 4.420 nan 0.000 0.217 321 P C 1.143 178.483 177.300 0.067 0.000 1.151 321 P CA 0.935 64.067 63.100 0.054 0.000 0.828 321 P CB 0.243 31.966 31.700 0.039 0.000 0.788 322 E N -0.096 120.152 120.200 0.080 0.000 2.150 322 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 322 E C 1.602 178.280 176.600 0.131 0.000 0.985 322 E CA 0.960 57.417 56.400 0.094 0.000 0.814 322 E CB -0.228 29.529 29.700 0.095 0.000 0.752 322 E HN 0.121 nan 8.360 nan 0.000 0.466 323 D N -0.066 120.432 120.400 0.163 0.000 2.117 323 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 323 D C 2.067 178.450 176.300 0.138 0.000 0.982 323 D CA 1.034 55.169 54.000 0.224 0.000 0.828 323 D CB -0.037 40.939 40.800 0.294 0.000 0.967 323 D HN 0.133 nan 8.370 nan 0.000 0.464 324 V N 1.214 121.176 119.914 0.079 0.000 2.343 324 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 324 V C 2.648 178.781 176.094 0.065 0.000 1.051 324 V CA 1.588 63.908 62.300 0.034 0.000 1.036 324 V CB -0.613 31.225 31.823 0.024 0.000 0.654 324 V HN 0.189 nan 8.190 nan 0.000 0.451 325 Q N 0.069 119.910 119.800 0.069 0.000 2.061 325 Q HA -0.280 4.060 4.340 -0.000 0.000 0.204 325 Q C 2.298 178.337 176.000 0.066 0.000 0.984 325 Q CA 2.267 58.106 55.803 0.060 0.000 0.846 325 Q CB -0.134 28.637 28.738 0.056 0.000 0.902 325 Q HN 0.720 nan 8.270 nan 0.000 0.421 326 E N -0.734 119.531 120.200 0.108 0.000 2.110 326 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 326 E C 1.755 178.439 176.600 0.140 0.000 0.988 326 E CA 1.165 57.653 56.400 0.148 0.000 0.804 326 E CB -0.220 29.622 29.700 0.237 0.000 0.745 326 E HN 0.444 nan 8.360 nan 0.000 0.458 327 Y N 1.312 121.539 120.300 -0.122 0.000 2.145 327 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 327 Y C 1.981 177.788 175.900 -0.154 0.000 1.145 327 Y CA 1.399 59.283 58.100 -0.359 0.000 1.148 327 Y CB -0.159 37.919 38.460 -0.638 0.000 0.981 327 Y HN -0.060 nan 8.280 nan 0.000 0.507 328 L N -0.999 120.199 121.223 -0.042 0.000 2.131 328 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 328 L C 2.290 179.094 176.870 -0.110 0.000 1.092 328 L CA 1.658 56.455 54.840 -0.070 0.000 0.759 328 L CB -0.812 41.256 42.059 0.015 0.000 0.903 328 L HN 0.209 nan 8.230 nan 0.000 0.435 329 T N -1.172 113.338 114.554 -0.073 0.000 2.746 329 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 329 T C 2.027 176.665 174.700 -0.102 0.000 1.039 329 T CA 1.530 63.594 62.100 -0.059 0.000 1.142 329 T CB -0.356 68.501 68.868 -0.019 0.000 0.866 329 T HN 0.414 nan 8.240 nan 0.000 0.444 330 C N 1.034 120.240 119.300 -0.156 0.000 2.425 330 C HA -0.010 4.450 4.460 -0.000 0.000 0.277 330 C C 2.828 177.668 174.990 -0.251 0.000 1.280 330 C CA 0.098 58.997 59.018 -0.199 0.000 1.744 330 C CB -1.211 26.398 27.740 -0.217 0.000 1.989 330 C HN 0.365 nan 8.230 nan 0.000 0.491 331 V N 0.238 119.949 119.914 -0.339 0.000 2.343 331 V HA -0.258 3.861 4.120 -0.000 0.000 0.247 331 V C 2.480 178.499 176.094 -0.125 0.000 1.051 331 V CA 2.017 64.172 62.300 -0.243 0.000 1.036 331 V CB -0.727 30.969 31.823 -0.212 0.000 0.654 331 V HN 0.497 nan 8.190 nan 0.000 0.451 332 Q N -0.073 119.665 119.800 -0.102 0.000 2.079 332 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 332 Q C 2.195 178.162 176.000 -0.055 0.000 0.974 332 Q CA 1.255 57.021 55.803 -0.062 0.000 0.840 332 Q CB -0.262 28.449 28.738 -0.046 0.000 0.898 332 Q HN 0.494 nan 8.270 nan 0.000 0.430 333 K N 0.323 120.685 120.400 -0.063 0.000 2.589 333 K HA -0.072 4.248 4.320 -0.000 0.000 0.195 333 K C 0.251 176.821 176.600 -0.050 0.000 1.040 333 K CA 0.669 56.924 56.287 -0.053 0.000 0.950 333 K CB 0.089 32.556 32.500 -0.056 0.000 0.781 333 K HN 0.249 nan 8.250 nan 0.000 0.486 334 N N 0.112 118.779 118.700 -0.057 0.000 2.240 334 N HA 0.045 4.785 4.740 -0.000 0.000 0.240 334 N C -0.292 175.197 175.510 -0.034 0.000 1.277 334 N CA 0.038 53.062 53.050 -0.044 0.000 0.873 334 N CB 1.083 39.540 38.487 -0.049 0.000 1.222 334 N HN 0.198 nan 8.380 nan 0.000 0.507 335 Q N 0.000 119.780 119.800 -0.034 0.000 2.315 335 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 335 Q CA 0.000 55.788 55.803 -0.024 0.000 1.022 335 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 335 Q HN 0.000 nan 8.270 nan 0.000 0.481