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 1yj8_1_A DATA FIRST_RESID 10 DATA SEQUENCE YRNLFDKLKD GPLKISILGS GNWASAISKV VGTNAKNNYL FENEVRMWIR DATA SEQUENCE DEFXXXERMV DIINNKHENT KYLKGVPLPH NIVAHSDLAS VINDADLLIF DATA SEQUENCE IVPCQYLESV LASIKEXXXI KIASHAKAIS LTKGFIVKKN QMKLCSNYIS DATA SEQUENCE DFLNIPCSAL SGANIAMDVA MENFSEATIG GNDKDSLVIW QRVFDLPYFK DATA SEQUENCE INCVNETIEV EICGALKNII TLACGFCDGL NLPTNSKSAI IRNGINEMIL DATA SEQUENCE FGKVFFQKFN ENILLESCGF ADIITSFLAG RNAKCSAEFI KSTPKKTWEE DATA SEQUENCE LENEILKGQK LQGTVTLKYV YHMIKEKNMT NEFPLFTVLH KISFENEDPS DATA SEQUENCE SLLKTFMNNK INQ 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 10 Y HA 0.000 nan 4.550 nan 0.000 0.201 10 Y C 0.000 175.915 175.900 0.025 0.000 1.272 10 Y CA 0.000 58.056 58.100 -0.073 0.000 1.940 10 Y CB 0.000 38.256 38.460 -0.340 0.000 1.050 11 R N 0.278 120.883 120.500 0.175 0.000 2.397 11 R HA 0.383 4.723 4.340 0.000 0.000 0.241 11 R C -0.477 175.912 176.300 0.148 0.000 0.914 11 R CA 0.276 56.462 56.100 0.143 0.000 1.071 11 R CB 0.304 30.657 30.300 0.090 0.000 1.116 11 R HN 0.626 nan 8.270 nan 0.000 0.524 12 N N -1.112 117.679 118.700 0.150 0.000 3.106 12 N HA 0.136 4.876 4.740 0.000 0.000 0.253 12 N C 0.083 175.642 175.510 0.082 0.000 1.506 12 N CA -0.935 52.197 53.050 0.136 0.000 0.876 12 N CB 0.421 38.990 38.487 0.138 0.000 1.452 12 N HN -0.145 nan 8.380 nan 0.000 0.542 13 L N -0.981 120.280 121.223 0.063 0.000 2.131 13 L HA 0.047 4.387 4.340 0.000 0.000 0.210 13 L C 1.290 178.060 176.870 -0.167 0.000 1.092 13 L CA 1.351 56.145 54.840 -0.077 0.000 0.759 13 L CB -0.473 41.505 42.059 -0.134 0.000 0.903 13 L HN 0.455 nan 8.230 nan 0.000 0.435 14 F N 0.309 120.216 119.950 -0.073 0.000 2.259 14 F HA -0.173 4.354 4.527 0.000 0.000 0.298 14 F C 2.229 177.988 175.800 -0.068 0.000 1.088 14 F CA 1.072 59.031 58.000 -0.069 0.000 1.358 14 F CB -0.227 38.751 39.000 -0.037 0.000 1.040 14 F HN 0.101 nan 8.300 nan 0.000 0.505 15 D N 0.136 120.609 120.400 0.122 0.000 2.104 15 D HA -0.195 4.445 4.640 0.000 0.000 0.194 15 D C 2.145 178.420 176.300 -0.042 0.000 0.994 15 D CA 1.236 55.304 54.000 0.113 0.000 0.830 15 D CB -0.260 40.656 40.800 0.193 0.000 0.959 15 D HN 0.054 nan 8.370 nan 0.000 0.452 16 K N 0.580 120.725 120.400 -0.425 0.000 2.155 16 K HA 0.040 4.360 4.320 0.000 0.000 0.203 16 K C 2.034 178.335 176.600 -0.498 0.000 1.052 16 K CA 0.541 56.245 56.287 -0.971 0.000 0.948 16 K CB -0.449 31.402 32.500 -1.083 0.000 0.728 16 K HN 0.107 nan 8.250 nan 0.000 0.448 17 L N 0.655 121.680 121.223 -0.329 0.000 2.275 17 L HA -0.100 4.240 4.340 0.000 0.000 0.215 17 L C 2.409 179.191 176.870 -0.147 0.000 1.119 17 L CA 1.046 55.726 54.840 -0.267 0.000 0.790 17 L CB -0.296 41.551 42.059 -0.352 0.000 0.919 17 L HN 0.248 nan 8.230 nan 0.000 0.443 18 K N 0.152 120.508 120.400 -0.073 0.000 2.057 18 K HA -0.214 4.106 4.320 0.000 0.000 0.207 18 K C 1.347 177.942 176.600 -0.008 0.000 1.049 18 K CA 1.878 58.166 56.287 0.001 0.000 0.931 18 K CB 0.083 32.617 32.500 0.057 0.000 0.714 18 K HN 0.232 nan 8.250 nan 0.000 0.440 19 D N -0.681 119.705 120.400 -0.022 0.000 2.289 19 D HA 0.109 4.749 4.640 0.000 0.000 0.207 19 D C 0.676 176.944 176.300 -0.054 0.000 0.966 19 D CA 0.984 54.985 54.000 0.001 0.000 0.868 19 D CB 0.878 41.730 40.800 0.088 0.000 0.943 19 D HN 0.448 nan 8.370 nan 0.000 0.514 20 G N -0.226 108.501 108.800 -0.122 0.000 2.324 20 G HA2 0.228 4.188 3.960 0.000 0.000 0.293 20 G HA3 0.228 4.188 3.960 0.000 0.000 0.293 20 G C -2.988 171.782 174.900 -0.218 0.000 1.297 20 G CA -0.983 44.026 45.100 -0.153 0.000 0.853 20 G HN -0.236 nan 8.290 nan 0.000 0.535 21 P HA 0.398 nan 4.420 nan 0.000 0.274 21 P C -0.003 177.199 177.300 -0.163 0.000 1.231 21 P CA -0.250 62.693 63.100 -0.261 0.000 0.790 21 P CB 0.910 32.442 31.700 -0.281 0.000 0.951 22 L N 2.042 123.198 121.223 -0.112 0.000 2.380 22 L HA 0.212 4.552 4.340 0.000 0.000 0.273 22 L C 1.036 177.905 176.870 -0.003 0.000 1.138 22 L CA -0.145 54.667 54.840 -0.047 0.000 0.832 22 L CB -0.096 41.969 42.059 0.010 0.000 1.124 22 L HN 0.251 nan 8.230 nan 0.000 0.454 23 K N 4.240 124.618 120.400 -0.037 0.000 2.262 23 K HA 0.488 4.808 4.320 0.000 0.000 0.282 23 K C -0.659 175.901 176.600 -0.067 0.000 1.066 23 K CA -0.106 56.156 56.287 -0.042 0.000 0.901 23 K CB 1.006 33.486 32.500 -0.034 0.000 1.089 23 K HN 0.399 nan 8.250 nan 0.000 0.476 24 I N 1.575 122.087 120.570 -0.097 0.000 2.385 24 I HA 0.198 4.368 4.170 0.000 0.000 0.294 24 I C -0.017 176.052 176.117 -0.081 0.000 0.988 24 I CA -0.307 60.917 61.300 -0.126 0.000 1.265 24 I CB 1.753 39.609 38.000 -0.239 0.000 1.388 24 I HN 0.454 nan 8.210 nan 0.000 0.480 25 S N 6.041 121.705 115.700 -0.060 0.000 2.547 25 S HA 0.632 5.102 4.470 0.000 0.000 0.281 25 S C -0.549 174.008 174.600 -0.072 0.000 1.118 25 S CA -0.521 57.642 58.200 -0.060 0.000 0.947 25 S CB 1.615 64.772 63.200 -0.072 0.000 1.053 25 S HN 0.330 nan 8.310 nan 0.000 0.482 26 I N 2.974 123.509 120.570 -0.058 0.000 2.412 26 I HA 0.430 4.600 4.170 0.000 0.000 0.296 26 I C -1.230 174.864 176.117 -0.038 0.000 0.987 26 I CA -0.808 60.453 61.300 -0.064 0.000 1.180 26 I CB 1.368 39.337 38.000 -0.052 0.000 1.340 26 I HN 0.285 nan 8.210 nan 0.000 0.455 27 L N 5.376 126.547 121.223 -0.086 0.000 2.319 27 L HA 0.858 5.198 4.340 0.000 0.000 0.281 27 L C 0.133 177.083 176.870 0.134 0.000 1.005 27 L CA -0.005 54.869 54.840 0.055 0.000 0.828 27 L CB 1.331 43.245 42.059 -0.240 0.000 1.227 27 L HN 0.819 nan 8.230 nan 0.000 0.415 28 G N 1.833 110.751 108.800 0.197 0.000 2.348 28 G HA2 0.375 4.335 3.960 0.000 0.000 0.606 28 G HA3 0.375 4.335 3.960 0.000 0.000 0.606 28 G C -1.351 173.472 174.900 -0.128 0.000 1.466 28 G CA -0.478 44.650 45.100 0.046 0.000 0.950 28 G HN 0.716 nan 8.290 nan 0.000 0.657 29 S N -0.419 115.148 115.700 -0.221 0.000 2.571 29 S HA 1.042 5.512 4.470 0.000 0.000 0.284 29 S C 0.159 174.440 174.600 -0.532 0.000 1.128 29 S CA 0.113 58.121 58.200 -0.320 0.000 0.970 29 S CB 1.998 64.997 63.200 -0.335 0.000 1.039 29 S HN 2.723 nan 8.310 nan 0.000 0.485 30 G N 2.025 110.452 108.800 -0.621 0.000 2.339 30 G HA2 0.238 4.198 3.960 0.000 0.000 0.302 30 G HA3 0.238 4.198 3.960 0.000 0.000 0.302 30 G C 0.051 174.827 174.900 -0.206 0.000 1.425 30 G CA -0.253 44.410 45.100 -0.728 0.000 0.899 30 G HN 0.690 nan 8.290 nan 0.000 0.619 31 N N -0.532 118.170 118.700 0.003 0.000 2.120 31 N HA -0.127 4.613 4.740 0.000 0.000 0.188 31 N C 1.819 177.426 175.510 0.162 0.000 1.024 31 N CA 2.172 55.304 53.050 0.138 0.000 0.852 31 N CB -0.392 38.201 38.487 0.177 0.000 1.003 31 N HN 0.777 nan 8.380 nan 0.000 0.424 32 W N 1.371 122.640 121.300 -0.052 0.000 2.381 32 W HA 0.040 4.700 4.660 0.000 0.000 0.301 32 W C 2.087 178.572 176.519 -0.057 0.000 1.205 32 W CA 1.501 58.813 57.345 -0.055 0.000 1.285 32 W CB -0.024 29.404 29.460 -0.053 0.000 1.133 32 W HN 0.207 nan 8.180 nan 0.000 0.521 33 A N 0.504 123.261 122.820 -0.105 0.000 1.908 33 A HA -0.216 4.104 4.320 0.000 0.000 0.218 33 A C 2.026 179.492 177.584 -0.198 0.000 1.181 33 A CA 2.276 54.185 52.037 -0.214 0.000 0.627 33 A CB -1.135 17.786 19.000 -0.131 0.000 0.818 33 A HN 0.302 nan 8.150 nan 0.000 0.445 34 S N -0.212 115.418 115.700 -0.117 0.000 2.368 34 S HA 0.004 4.474 4.470 0.000 0.000 0.224 34 S C 2.322 176.864 174.600 -0.096 0.000 1.029 34 S CA 1.096 59.252 58.200 -0.074 0.000 0.988 34 S CB -0.472 62.726 63.200 -0.003 0.000 0.838 34 S HN 0.801 nan 8.310 nan 0.000 0.462 35 A N 1.713 124.469 122.820 -0.107 0.000 1.933 35 A HA -0.053 4.267 4.320 0.000 0.000 0.218 35 A C 2.002 179.416 177.584 -0.283 0.000 1.175 35 A CA 1.098 53.057 52.037 -0.130 0.000 0.628 35 A CB -0.574 18.411 19.000 -0.025 0.000 0.814 35 A HN 0.409 nan 8.150 nan 0.000 0.444 36 I N 0.867 121.146 120.570 -0.485 0.000 2.315 36 I HA -0.178 3.992 4.170 0.000 0.000 0.248 36 I C 2.859 178.836 176.117 -0.233 0.000 1.117 36 I CA 1.888 62.890 61.300 -0.497 0.000 1.404 36 I CB -1.212 36.389 38.000 -0.665 0.000 1.071 36 I HN 0.557 nan 8.210 nan 0.000 0.419 37 S N 0.725 116.316 115.700 -0.182 0.000 2.400 37 S HA -0.262 4.208 4.470 0.000 0.000 0.232 37 S C 2.076 176.628 174.600 -0.080 0.000 1.025 37 S CA 1.335 59.470 58.200 -0.109 0.000 0.993 37 S CB -0.436 62.716 63.200 -0.079 0.000 0.808 37 S HN 0.413 nan 8.310 nan 0.000 0.478 38 K N 0.708 121.064 120.400 -0.072 0.000 2.026 38 K HA -0.048 4.272 4.320 0.000 0.000 0.208 38 K C 2.029 178.626 176.600 -0.005 0.000 1.048 38 K CA 1.624 57.896 56.287 -0.025 0.000 0.929 38 K CB -0.400 32.097 32.500 -0.004 0.000 0.713 38 K HN 0.352 nan 8.250 nan 0.000 0.439 39 V N 0.752 120.642 119.914 -0.041 0.000 2.261 39 V HA -0.236 3.884 4.120 0.000 0.000 0.246 39 V C 2.363 178.424 176.094 -0.056 0.000 1.047 39 V CA 1.622 63.898 62.300 -0.040 0.000 1.015 39 V CB -0.242 31.502 31.823 -0.132 0.000 0.642 39 V HN 0.152 nan 8.190 nan 0.000 0.446 40 V N 0.859 120.709 119.914 -0.107 0.000 2.343 40 V HA -0.172 3.948 4.120 0.000 0.000 0.247 40 V C 2.649 178.656 176.094 -0.144 0.000 1.051 40 V CA 2.178 64.359 62.300 -0.199 0.000 1.036 40 V CB -1.430 30.252 31.823 -0.235 0.000 0.654 40 V HN 0.623 nan 8.190 nan 0.000 0.451 41 G N -0.486 108.260 108.800 -0.090 0.000 2.422 41 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 41 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 41 G C 1.670 176.550 174.900 -0.033 0.000 1.146 41 G CA 1.572 46.637 45.100 -0.058 0.000 0.769 41 G HN 0.482 nan 8.290 nan 0.000 0.547 42 T N 1.465 116.009 114.554 -0.017 0.000 2.643 42 T HA -0.136 4.214 4.350 0.000 0.000 0.264 42 T C 2.359 177.074 174.700 0.024 0.000 1.045 42 T CA 1.268 63.375 62.100 0.012 0.000 1.155 42 T CB -0.278 68.618 68.868 0.047 0.000 0.863 42 T HN 0.197 nan 8.240 nan 0.000 0.420 43 N N 1.366 120.078 118.700 0.018 0.000 2.166 43 N HA 0.006 4.746 4.740 0.000 0.000 0.186 43 N C 2.130 177.727 175.510 0.145 0.000 1.019 43 N CA 1.213 54.308 53.050 0.075 0.000 0.856 43 N CB -0.539 37.981 38.487 0.055 0.000 0.993 43 N HN 0.415 nan 8.380 nan 0.000 0.426 44 A N 1.198 124.044 122.820 0.043 0.000 1.940 44 A HA -0.193 4.127 4.320 0.000 0.000 0.219 44 A C 2.239 179.877 177.584 0.091 0.000 1.176 44 A CA 1.653 53.737 52.037 0.077 0.000 0.631 44 A CB -0.403 18.570 19.000 -0.045 0.000 0.814 44 A HN 0.310 nan 8.150 nan 0.000 0.446 45 K N -0.663 119.765 120.400 0.047 0.000 2.007 45 K HA -0.111 4.209 4.320 0.000 0.000 0.206 45 K C 1.645 178.275 176.600 0.050 0.000 1.047 45 K CA 1.388 57.696 56.287 0.035 0.000 0.937 45 K CB -0.165 32.341 32.500 0.010 0.000 0.718 45 K HN 0.387 nan 8.250 nan 0.000 0.438 46 N N 1.110 119.845 118.700 0.058 0.000 2.309 46 N HA -0.124 4.616 4.740 0.000 0.000 0.182 46 N C 0.207 175.756 175.510 0.064 0.000 1.018 46 N CA 0.566 53.650 53.050 0.056 0.000 0.876 46 N CB -0.292 38.228 38.487 0.055 0.000 0.972 46 N HN 0.205 nan 8.380 nan 0.000 0.434 47 N N 0.123 118.875 118.700 0.085 0.000 2.438 47 N HA -0.028 4.712 4.740 0.000 0.000 0.282 47 N C 0.308 175.807 175.510 -0.018 0.000 1.037 47 N CA -0.254 52.810 53.050 0.023 0.000 0.942 47 N CB 1.058 39.545 38.487 0.000 0.000 1.136 47 N HN 0.049 nan 8.380 nan 0.000 0.481 48 Y N 4.194 124.402 120.300 -0.153 0.000 2.439 48 Y HA 0.035 4.585 4.550 0.000 0.000 0.292 48 Y C 1.627 177.391 175.900 -0.226 0.000 1.130 48 Y CA 1.260 59.273 58.100 -0.145 0.000 1.254 48 Y CB 0.172 38.562 38.460 -0.117 0.000 1.000 48 Y HN 0.606 nan 8.280 nan 0.000 0.554 49 L N -0.769 120.197 121.223 -0.428 0.000 2.201 49 L HA -0.088 4.252 4.340 0.000 0.000 0.212 49 L C -0.183 176.329 176.870 -0.596 0.000 1.105 49 L CA 0.292 54.745 54.840 -0.644 0.000 0.775 49 L CB -0.382 41.153 42.059 -0.874 0.000 0.913 49 L HN 0.027 nan 8.230 nan 0.000 0.440 50 F N -0.258 119.575 119.950 -0.195 0.000 2.450 50 F HA 0.331 4.858 4.527 0.000 0.000 0.332 50 F C 0.596 176.297 175.800 -0.164 0.000 1.093 50 F CA -1.874 56.020 58.000 -0.177 0.000 1.003 50 F CB 0.685 39.600 39.000 -0.142 0.000 1.151 50 F HN -0.198 nan 8.300 nan 0.000 0.474 51 E N 1.374 121.605 120.200 0.051 0.000 2.376 51 E HA 0.040 4.390 4.350 0.000 0.000 0.266 51 E C 0.666 177.274 176.600 0.013 0.000 1.009 51 E CA 0.042 56.435 56.400 -0.010 0.000 0.902 51 E CB 0.480 30.164 29.700 -0.028 0.000 0.972 51 E HN 0.544 nan 8.360 nan 0.000 0.439 52 N N 2.613 121.314 118.700 0.002 0.000 2.104 52 N HA -0.170 4.570 4.740 0.000 0.000 0.190 52 N C -0.130 175.380 175.510 0.001 0.000 1.024 52 N CA 0.914 53.969 53.050 0.008 0.000 0.853 52 N CB -0.018 38.473 38.487 0.006 0.000 1.008 52 N HN 0.569 nan 8.380 nan 0.000 0.424 53 E N 0.895 121.095 120.200 0.001 0.000 2.299 53 E HA 0.125 4.475 4.350 0.000 0.000 0.272 53 E C -1.072 175.525 176.600 -0.005 0.000 1.043 53 E CA -0.155 56.249 56.400 0.007 0.000 0.895 53 E CB 0.529 30.242 29.700 0.021 0.000 1.011 53 E HN -0.145 nan 8.360 nan 0.000 0.432 54 V N 6.597 126.506 119.914 -0.008 0.000 2.328 54 V HA 0.284 4.404 4.120 0.000 0.000 0.278 54 V C 0.163 176.264 176.094 0.012 0.000 1.021 54 V CA -0.589 61.696 62.300 -0.025 0.000 0.838 54 V CB 1.082 32.871 31.823 -0.056 0.000 0.999 54 V HN 0.676 nan 8.190 nan 0.000 0.447 55 R N 4.388 124.900 120.500 0.020 0.000 2.438 55 R HA 0.570 4.910 4.340 0.000 0.000 0.287 55 R C -0.322 176.017 176.300 0.064 0.000 1.077 55 R CA -0.165 55.980 56.100 0.076 0.000 1.034 55 R CB 0.994 31.305 30.300 0.020 0.000 0.993 55 R HN 0.668 nan 8.270 nan 0.000 0.459 56 M N 3.501 123.172 119.600 0.118 0.000 2.197 56 M HA 0.214 4.694 4.480 0.000 0.000 0.301 56 M C -1.670 174.712 176.300 0.136 0.000 0.987 56 M CA -0.769 54.578 55.300 0.079 0.000 0.921 56 M CB 1.301 33.911 32.600 0.016 0.000 1.569 56 M HN 0.676 nan 8.290 nan 0.000 0.431 57 W N 8.613 129.888 121.300 -0.041 0.000 2.335 57 W HA 0.589 5.250 4.660 0.000 0.000 0.306 57 W C -1.208 175.276 176.519 -0.058 0.000 1.216 57 W CA -0.551 56.771 57.345 -0.038 0.000 1.237 57 W CB 0.453 29.869 29.460 -0.074 0.000 1.243 57 W HN 0.584 nan 8.180 nan 0.000 0.493 58 I N 3.650 123.724 120.570 -0.827 0.000 2.740 58 I HA 0.585 4.755 4.170 0.000 0.000 0.303 58 I C 0.093 175.463 176.117 -1.245 0.000 1.044 58 I CA -1.483 59.285 61.300 -0.885 0.000 1.064 58 I CB 1.753 39.493 38.000 -0.434 0.000 1.249 58 I HN 0.308 nan 8.210 nan 0.000 0.433 59 R N 1.702 121.601 120.500 -1.002 0.000 2.734 59 R HA 0.055 4.396 4.340 0.000 0.000 0.266 59 R C -0.652 175.378 176.300 -0.451 0.000 1.044 59 R CA -0.162 55.517 56.100 -0.701 0.000 1.128 59 R CB 0.312 30.335 30.300 -0.462 0.000 1.010 59 R HN 0.649 nan 8.270 nan 0.000 0.461 60 D N 1.893 122.096 120.400 -0.328 0.000 2.608 60 D HA 0.040 4.680 4.640 0.000 0.000 0.224 60 D C -0.308 175.756 176.300 -0.392 0.000 1.123 60 D CA 0.288 54.091 54.000 -0.329 0.000 1.030 60 D CB 0.169 40.845 40.800 -0.207 0.000 1.093 60 D HN 0.282 nan 8.370 nan 0.000 0.497 61 E N 0.343 120.301 120.200 -0.403 0.000 2.446 61 E HA 0.540 4.890 4.350 0.000 0.000 0.251 61 E C -0.390 175.834 176.600 -0.627 0.000 1.087 61 E CA -0.755 55.465 56.400 -0.302 0.000 0.937 61 E CB 1.069 30.727 29.700 -0.070 0.000 1.254 61 E HN 0.149 nan 8.360 nan 0.000 0.479 67 R N 4.020 124.622 120.500 0.170 0.000 2.357 67 R HA 0.277 4.617 4.340 0.000 0.000 0.296 67 R C 0.909 177.103 176.300 -0.176 0.000 1.052 67 R CA -0.392 55.648 56.100 -0.100 0.000 0.988 67 R CB 0.837 31.055 30.300 -0.138 0.000 1.025 67 R HN 0.804 nan 8.270 nan 0.000 0.469 68 M N 3.936 123.368 119.600 -0.281 0.000 2.108 68 M HA -0.161 4.319 4.480 0.000 0.000 0.261 68 M C 1.604 177.802 176.300 -0.170 0.000 1.066 68 M CA 1.777 56.965 55.300 -0.187 0.000 1.107 68 M CB -0.160 32.322 32.600 -0.196 0.000 1.356 68 M HN 0.518 nan 8.290 nan 0.000 0.406 69 V N 0.606 120.396 119.914 -0.207 0.000 2.332 69 V HA -0.312 3.808 4.120 0.000 0.000 0.248 69 V C 1.916 177.916 176.094 -0.156 0.000 1.055 69 V CA 2.215 64.405 62.300 -0.182 0.000 1.038 69 V CB -1.025 30.685 31.823 -0.189 0.000 0.651 69 V HN 0.469 nan 8.190 nan 0.000 0.450 70 D N -0.258 120.058 120.400 -0.141 0.000 2.149 70 D HA -0.063 4.577 4.640 0.000 0.000 0.201 70 D C 2.126 178.346 176.300 -0.134 0.000 0.972 70 D CA 1.139 55.064 54.000 -0.126 0.000 0.835 70 D CB -0.008 40.736 40.800 -0.092 0.000 0.966 70 D HN 0.411 nan 8.370 nan 0.000 0.476 71 I N 1.055 121.555 120.570 -0.116 0.000 2.142 71 I HA -0.251 3.919 4.170 0.000 0.000 0.240 71 I C 2.514 178.551 176.117 -0.134 0.000 1.078 71 I CA 0.922 62.157 61.300 -0.109 0.000 1.343 71 I CB -0.183 37.773 38.000 -0.075 0.000 1.046 71 I HN -0.085 nan 8.210 nan 0.000 0.405 72 I N 0.761 121.264 120.570 -0.111 0.000 2.179 72 I HA -0.297 3.873 4.170 0.000 0.000 0.242 72 I C 2.190 178.231 176.117 -0.127 0.000 1.088 72 I CA 1.341 62.593 61.300 -0.079 0.000 1.357 72 I CB -0.487 37.482 38.000 -0.052 0.000 1.051 72 I HN 0.291 nan 8.210 nan 0.000 0.409 73 N N 0.756 119.357 118.700 -0.165 0.000 2.244 73 N HA -0.123 4.617 4.740 0.000 0.000 0.183 73 N C 1.450 176.692 175.510 -0.447 0.000 1.016 73 N CA 1.136 54.073 53.050 -0.189 0.000 0.866 73 N CB -0.332 38.062 38.487 -0.155 0.000 0.980 73 N HN 0.442 nan 8.380 nan 0.000 0.430 74 N N 0.131 118.562 118.700 -0.448 0.000 2.420 74 N HA -0.038 4.702 4.740 0.000 0.000 0.185 74 N C 1.490 176.642 175.510 -0.596 0.000 1.033 74 N CA 0.607 53.375 53.050 -0.470 0.000 0.879 74 N CB -0.102 38.241 38.487 -0.241 0.000 1.071 74 N HN 0.064 nan 8.380 nan 0.000 0.437 75 K N 0.949 121.112 120.400 -0.394 0.000 2.400 75 K HA 0.025 4.345 4.320 0.000 0.000 0.194 75 K C -0.606 175.905 176.600 -0.148 0.000 1.033 75 K CA 0.416 56.565 56.287 -0.231 0.000 1.021 75 K CB -0.547 31.884 32.500 -0.114 0.000 0.808 75 K HN 0.272 nan 8.250 nan 0.000 0.505 76 H N -0.055 118.977 119.070 -0.063 0.000 2.677 76 H HA -0.201 4.355 4.556 0.000 0.000 0.321 76 H C -0.859 174.490 175.328 0.034 0.000 1.171 76 H CA 1.095 57.141 56.048 -0.005 0.000 1.139 76 H CB -1.135 28.642 29.762 0.024 0.000 1.515 76 H HN 0.446 nan 8.280 nan 0.000 0.423 77 E N 0.654 120.900 120.200 0.077 0.000 2.381 77 E HA 0.145 4.495 4.350 0.000 0.000 0.286 77 E C -1.260 175.355 176.600 0.025 0.000 0.960 77 E CA -0.889 55.544 56.400 0.054 0.000 0.793 77 E CB 1.214 30.939 29.700 0.042 0.000 1.225 77 E HN 0.268 nan 8.360 nan 0.000 0.420 78 N N 3.248 121.968 118.700 0.034 0.000 2.719 78 N HA 0.035 4.775 4.740 0.000 0.000 0.243 78 N C 0.623 176.152 175.510 0.031 0.000 1.104 78 N CA 0.408 53.483 53.050 0.042 0.000 0.981 78 N CB 0.853 39.387 38.487 0.079 0.000 1.290 78 N HN 0.628 nan 8.380 nan 0.000 0.513 79 T N -0.098 114.457 114.554 0.000 0.000 3.007 79 T HA -0.103 4.247 4.350 0.000 0.000 0.270 79 T C 1.595 176.264 174.700 -0.051 0.000 1.107 79 T CA 0.942 63.031 62.100 -0.018 0.000 1.118 79 T CB 0.335 69.188 68.868 -0.025 0.000 0.889 79 T HN 0.403 nan 8.240 nan 0.000 0.506 80 K N -0.290 120.059 120.400 -0.084 0.000 2.063 80 K HA 0.089 4.409 4.320 0.000 0.000 0.204 80 K C 1.541 177.972 176.600 -0.282 0.000 1.039 80 K CA 0.614 56.754 56.287 -0.244 0.000 0.957 80 K CB 0.011 32.266 32.500 -0.409 0.000 0.764 80 K HN 0.376 nan 8.250 nan 0.000 0.447 81 Y N -0.644 119.652 120.300 -0.006 0.000 2.503 81 Y HA 0.216 4.766 4.550 0.000 0.000 0.277 81 Y C 0.491 176.399 175.900 0.012 0.000 1.102 81 Y CA -0.050 58.053 58.100 0.006 0.000 1.261 81 Y CB 0.734 39.196 38.460 0.004 0.000 1.096 81 Y HN 0.007 nan 8.280 nan 0.000 0.546 82 L N 1.298 122.610 121.223 0.148 0.000 2.783 82 L HA 0.366 4.706 4.340 0.000 0.000 0.265 82 L C -0.398 176.502 176.870 0.050 0.000 1.398 82 L CA -0.700 54.194 54.840 0.090 0.000 0.802 82 L CB -0.082 42.026 42.059 0.080 0.000 1.126 82 L HN -0.230 nan 8.230 nan 0.000 0.529 83 K N 0.879 121.298 120.400 0.032 0.000 2.451 83 K HA 0.492 4.812 4.320 0.000 0.000 0.280 83 K C 1.267 177.875 176.600 0.014 0.000 1.020 83 K CA 1.305 57.600 56.287 0.012 0.000 1.008 83 K CB 0.413 32.911 32.500 -0.004 0.000 0.917 83 K HN 0.506 nan 8.250 nan 0.000 0.478 84 G N 1.987 110.794 108.800 0.013 0.000 2.258 84 G HA2 -0.231 3.730 3.960 0.000 0.000 0.233 84 G HA3 -0.231 3.730 3.960 0.000 0.000 0.233 84 G C -0.366 174.543 174.900 0.014 0.000 1.006 84 G CA 0.033 45.140 45.100 0.011 0.000 0.620 84 G HN 0.596 nan 8.290 nan 0.000 0.511 85 V N 3.343 123.268 119.914 0.017 0.000 2.368 85 V HA 0.449 4.569 4.120 0.000 0.000 0.266 85 V C -1.754 174.356 176.094 0.026 0.000 1.045 85 V CA -1.405 60.903 62.300 0.013 0.000 0.899 85 V CB 1.249 33.078 31.823 0.009 0.000 1.006 85 V HN 0.171 nan 8.190 nan 0.000 0.470 86 P HA 0.229 nan 4.420 nan 0.000 0.271 86 P C -0.450 176.878 177.300 0.047 0.000 1.226 86 P CA 0.028 63.162 63.100 0.057 0.000 0.765 86 P CB 0.474 32.203 31.700 0.048 0.000 0.835 87 L N 5.863 127.137 121.223 0.085 0.000 2.379 87 L HA 0.431 4.771 4.340 0.000 0.000 0.269 87 L C -1.986 174.917 176.870 0.055 0.000 1.084 87 L CA -2.463 52.414 54.840 0.063 0.000 0.802 87 L CB 0.521 42.626 42.059 0.077 0.000 1.175 87 L HN 0.162 nan 8.230 nan 0.000 0.448 88 P HA 0.020 nan 4.420 nan 0.000 0.268 88 P C -0.045 177.231 177.300 -0.039 0.000 1.205 88 P CA -0.082 62.966 63.100 -0.086 0.000 0.771 88 P CB 0.366 32.028 31.700 -0.063 0.000 0.858 89 H N 1.806 120.705 119.070 -0.285 0.000 2.521 89 H HA -0.077 4.479 4.556 0.000 0.000 0.286 89 H C 1.521 176.714 175.328 -0.226 0.000 1.034 89 H CA 1.032 56.758 56.048 -0.536 0.000 1.278 89 H CB -0.599 28.780 29.762 -0.638 0.000 1.386 89 H HN 0.505 nan 8.280 nan 0.000 0.567 90 N N 1.019 119.711 118.700 -0.012 0.000 2.550 90 N HA -0.088 4.652 4.740 0.000 0.000 0.186 90 N C 0.359 175.877 175.510 0.014 0.000 1.110 90 N CA 0.207 53.259 53.050 0.004 0.000 0.912 90 N CB 0.108 38.590 38.487 -0.008 0.000 0.968 90 N HN 0.114 nan 8.380 nan 0.000 0.448 91 I N 1.890 122.472 120.570 0.020 0.000 2.588 91 I HA 0.087 4.257 4.170 0.000 0.000 0.283 91 I C 0.038 176.189 176.117 0.057 0.000 1.119 91 I CA -0.579 60.740 61.300 0.031 0.000 1.419 91 I CB 1.019 39.036 38.000 0.030 0.000 1.394 91 I HN -0.200 nan 8.210 nan 0.000 0.562 92 V N 5.985 125.932 119.914 0.055 0.000 2.482 92 V HA 0.545 4.665 4.120 0.000 0.000 0.295 92 V C 0.358 176.469 176.094 0.030 0.000 1.026 92 V CA -0.879 61.445 62.300 0.039 0.000 0.856 92 V CB 1.552 33.425 31.823 0.084 0.000 1.001 92 V HN 0.895 nan 8.190 nan 0.000 0.424 93 A N 4.639 127.411 122.820 -0.080 0.000 2.340 93 A HA 0.755 5.075 4.320 0.000 0.000 0.268 93 A C -0.262 177.163 177.584 -0.265 0.000 1.100 93 A CA -0.149 51.829 52.037 -0.099 0.000 0.803 93 A CB 0.337 19.263 19.000 -0.123 0.000 1.043 93 A HN 0.902 nan 8.150 nan 0.000 0.488 94 H N 0.788 119.837 119.070 -0.034 0.000 2.930 94 H HA 0.244 4.800 4.556 0.000 0.000 0.371 94 H C 0.500 175.812 175.328 -0.027 0.000 1.169 94 H CA 0.183 56.233 56.048 0.002 0.000 1.157 94 H CB 2.274 32.078 29.762 0.070 0.000 1.789 94 H HN 0.778 nan 8.280 nan 0.000 0.547 95 S N 0.408 116.164 115.700 0.094 0.000 2.501 95 S HA -0.050 4.420 4.470 0.000 0.000 0.220 95 S C 0.443 175.205 174.600 0.270 0.000 0.997 95 S CA -0.024 58.184 58.200 0.013 0.000 0.919 95 S CB 0.045 63.227 63.200 -0.030 0.000 0.778 95 S HN 0.679 nan 8.310 nan 0.000 0.523 96 D N 0.851 121.461 120.400 0.349 0.000 2.256 96 D HA 0.334 4.974 4.640 0.000 0.000 0.246 96 D C 0.961 177.405 176.300 0.240 0.000 1.042 96 D CA -0.785 53.406 54.000 0.317 0.000 0.841 96 D CB 1.497 42.388 40.800 0.151 0.000 1.223 96 D HN 0.114 nan 8.370 nan 0.000 0.470 97 L N 1.724 122.902 121.223 -0.074 0.000 2.042 97 L HA -0.208 4.132 4.340 0.000 0.000 0.210 97 L C 2.685 179.454 176.870 -0.169 0.000 1.076 97 L CA 1.920 56.535 54.840 -0.375 0.000 0.749 97 L CB -0.531 41.211 42.059 -0.529 0.000 0.893 97 L HN 0.634 nan 8.230 nan 0.000 0.432 98 A N -0.578 122.184 122.820 -0.097 0.000 1.908 98 A HA -0.217 4.103 4.320 0.000 0.000 0.218 98 A C 2.393 179.921 177.584 -0.093 0.000 1.181 98 A CA 2.209 54.200 52.037 -0.077 0.000 0.627 98 A CB -0.671 18.304 19.000 -0.042 0.000 0.818 98 A HN 0.418 nan 8.150 nan 0.000 0.445 99 S N -1.026 114.613 115.700 -0.102 0.000 2.603 99 S HA 0.069 4.539 4.470 0.000 0.000 0.229 99 S C 1.345 175.725 174.600 -0.367 0.000 0.972 99 S CA 1.058 59.118 58.200 -0.233 0.000 0.935 99 S CB 0.057 63.099 63.200 -0.264 0.000 0.769 99 S HN 0.365 nan 8.310 nan 0.000 0.536 100 V N 0.112 119.902 119.914 -0.206 0.000 3.013 100 V HA 0.245 4.365 4.120 0.000 0.000 0.238 100 V C 1.650 177.671 176.094 -0.122 0.000 1.161 100 V CA 0.372 62.580 62.300 -0.153 0.000 1.170 100 V CB -0.139 31.669 31.823 -0.026 0.000 0.917 100 V HN 0.383 nan 8.190 nan 0.000 0.478 101 I N 0.120 120.615 120.570 -0.125 0.000 2.584 101 I HA 0.030 4.200 4.170 0.000 0.000 0.255 101 I C 0.571 176.643 176.117 -0.076 0.000 1.145 101 I CA 0.346 61.581 61.300 -0.108 0.000 1.462 101 I CB -0.108 37.819 38.000 -0.122 0.000 1.102 101 I HN 0.306 nan 8.210 nan 0.000 0.433 102 N N 2.215 120.871 118.700 -0.073 0.000 2.492 102 N HA -0.039 4.701 4.740 0.000 0.000 0.262 102 N C 0.056 175.544 175.510 -0.036 0.000 1.202 102 N CA 0.646 53.668 53.050 -0.047 0.000 0.926 102 N CB 0.345 38.807 38.487 -0.042 0.000 1.078 102 N HN 0.159 nan 8.380 nan 0.000 0.454 103 D N -1.770 118.624 120.400 -0.010 0.000 3.059 103 D HA -0.192 4.448 4.640 0.000 0.000 0.220 103 D C -0.461 175.838 176.300 -0.002 0.000 1.169 103 D CA 0.798 54.807 54.000 0.014 0.000 0.902 103 D CB -1.061 39.747 40.800 0.014 0.000 1.116 103 D HN 0.624 nan 8.370 nan 0.000 0.417 104 A N 0.601 123.403 122.820 -0.031 0.000 2.320 104 A HA 0.334 4.655 4.320 0.000 0.000 0.287 104 A C 1.038 178.593 177.584 -0.049 0.000 1.181 104 A CA -0.317 51.696 52.037 -0.040 0.000 0.831 104 A CB 0.777 19.745 19.000 -0.053 0.000 1.102 104 A HN -0.060 nan 8.150 nan 0.000 0.513 105 D N 1.557 121.939 120.400 -0.030 0.000 2.240 105 D HA 0.090 4.730 4.640 0.000 0.000 0.206 105 D C 0.032 176.298 176.300 -0.056 0.000 0.963 105 D CA 1.170 55.153 54.000 -0.027 0.000 0.863 105 D CB 0.229 41.041 40.800 0.020 0.000 0.973 105 D HN 0.482 nan 8.370 nan 0.000 0.501 106 L N 1.509 122.705 121.223 -0.045 0.000 2.372 106 L HA 0.388 4.728 4.340 0.000 0.000 0.274 106 L C -0.799 176.183 176.870 0.186 0.000 0.988 106 L CA -0.401 54.454 54.840 0.026 0.000 0.833 106 L CB 2.384 44.317 42.059 -0.210 0.000 1.236 106 L HN -0.282 nan 8.230 nan 0.000 0.410 107 L N 5.222 126.640 121.223 0.325 0.000 2.276 107 L HA 0.520 4.860 4.340 0.000 0.000 0.286 107 L C -0.353 176.616 176.870 0.166 0.000 1.024 107 L CA -0.373 54.553 54.840 0.144 0.000 0.826 107 L CB 1.625 43.751 42.059 0.111 0.000 1.211 107 L HN 0.514 nan 8.230 nan 0.000 0.422 108 I N 3.448 124.023 120.570 0.009 0.000 2.297 108 I HA 0.215 4.385 4.170 0.000 0.000 0.291 108 I C -0.562 175.500 176.117 -0.092 0.000 1.033 108 I CA -0.207 61.096 61.300 0.005 0.000 1.253 108 I CB 0.562 38.599 38.000 0.061 0.000 1.396 108 I HN 0.373 nan 8.210 nan 0.000 0.476 109 F N 7.104 127.050 119.950 -0.008 0.000 2.375 109 F HA 0.372 4.900 4.527 0.000 0.000 0.362 109 F C 0.752 176.563 175.800 0.019 0.000 1.129 109 F CA -0.236 57.772 58.000 0.013 0.000 1.154 109 F CB 0.559 39.562 39.000 0.004 0.000 1.205 109 F HN 0.343 nan 8.300 nan 0.000 0.513 110 I N 4.460 125.113 120.570 0.139 0.000 3.064 110 I HA 0.221 4.391 4.170 0.000 0.000 0.340 110 I C -0.834 175.367 176.117 0.140 0.000 1.405 110 I CA -0.198 61.173 61.300 0.118 0.000 0.912 110 I CB 0.147 38.154 38.000 0.011 0.000 1.993 110 I HN 0.110 nan 8.210 nan 0.000 0.547 111 V N 3.095 123.126 119.914 0.196 0.000 2.435 111 V HA 0.385 4.505 4.120 0.000 0.000 0.290 111 V C -2.114 174.067 176.094 0.144 0.000 1.030 111 V CA -1.810 60.617 62.300 0.211 0.000 0.881 111 V CB 1.724 33.720 31.823 0.288 0.000 0.983 111 V HN 0.203 nan 8.190 nan 0.000 0.445 112 P HA 0.078 nan 4.420 nan 0.000 0.268 112 P C 0.905 178.163 177.300 -0.070 0.000 1.204 112 P CA -0.250 62.849 63.100 -0.002 0.000 0.768 112 P CB 0.279 31.949 31.700 -0.049 0.000 0.842 113 C N 1.342 120.550 119.300 -0.152 0.000 2.422 113 C HA -0.106 4.354 4.460 0.000 0.000 0.286 113 C C 1.988 176.813 174.990 -0.275 0.000 1.412 113 C CA 0.177 59.066 59.018 -0.214 0.000 1.786 113 C CB -1.876 25.683 27.740 -0.302 0.000 1.835 113 C HN 0.517 nan 8.230 nan 0.000 0.533 114 Q N -0.122 119.466 119.800 -0.354 0.000 2.364 114 Q HA -0.061 4.279 4.340 0.000 0.000 0.209 114 Q C 1.070 176.795 176.000 -0.459 0.000 0.977 114 Q CA 1.493 57.013 55.803 -0.472 0.000 0.885 114 Q CB -0.260 28.080 28.738 -0.663 0.000 0.941 114 Q HN 0.905 nan 8.270 nan 0.000 0.464 115 Y N -2.419 117.852 120.300 -0.049 0.000 2.563 115 Y HA 0.207 4.757 4.550 0.000 0.000 0.250 115 Y C 1.086 176.977 175.900 -0.016 0.000 1.126 115 Y CA -0.918 57.177 58.100 -0.008 0.000 1.231 115 Y CB 0.110 38.598 38.460 0.047 0.000 1.288 115 Y HN 0.028 nan 8.280 nan 0.000 0.537 116 L N 0.795 122.055 121.223 0.061 0.000 2.083 116 L HA -0.131 4.209 4.340 0.000 0.000 0.209 116 L C 2.011 178.853 176.870 -0.047 0.000 1.083 116 L CA 1.999 56.851 54.840 0.020 0.000 0.752 116 L CB -0.303 41.730 42.059 -0.043 0.000 0.899 116 L HN 0.162 nan 8.230 nan 0.000 0.433 117 E N -0.884 119.267 120.200 -0.082 0.000 2.077 117 E HA -0.182 4.168 4.350 0.000 0.000 0.193 117 E C 2.088 178.617 176.600 -0.119 0.000 0.989 117 E CA 1.512 57.842 56.400 -0.117 0.000 0.800 117 E CB -0.106 29.552 29.700 -0.070 0.000 0.746 117 E HN 0.577 nan 8.360 nan 0.000 0.452 118 S N 0.791 116.479 115.700 -0.019 0.000 2.356 118 S HA -0.141 4.329 4.470 0.000 0.000 0.223 118 S C 2.302 176.882 174.600 -0.034 0.000 1.032 118 S CA 1.112 59.317 58.200 0.008 0.000 1.005 118 S CB -0.419 62.822 63.200 0.068 0.000 0.867 118 S HN 0.041 nan 8.310 nan 0.000 0.449 119 V N 2.415 122.307 119.914 -0.036 0.000 2.261 119 V HA -0.149 3.971 4.120 0.000 0.000 0.246 119 V C 2.305 178.323 176.094 -0.126 0.000 1.047 119 V CA 1.568 63.804 62.300 -0.105 0.000 1.015 119 V CB -0.854 30.928 31.823 -0.069 0.000 0.642 119 V HN 0.405 nan 8.190 nan 0.000 0.446 120 L N 0.057 121.174 121.223 -0.178 0.000 2.042 120 L HA -0.191 4.149 4.340 0.000 0.000 0.210 120 L C 2.731 179.488 176.870 -0.187 0.000 1.076 120 L CA 1.603 56.263 54.840 -0.300 0.000 0.749 120 L CB -0.825 40.781 42.059 -0.756 0.000 0.893 120 L HN 0.383 nan 8.230 nan 0.000 0.432 121 A N -0.458 122.248 122.820 -0.191 0.000 1.902 121 A HA -0.189 4.131 4.320 0.000 0.000 0.217 121 A C 2.492 180.141 177.584 0.107 0.000 1.181 121 A CA 2.077 54.202 52.037 0.148 0.000 0.623 121 A CB -0.583 18.491 19.000 0.124 0.000 0.818 121 A HN 0.408 nan 8.150 nan 0.000 0.443 122 S N -0.041 115.667 115.700 0.013 0.000 2.382 122 S HA -0.096 4.374 4.470 0.000 0.000 0.228 122 S C 1.756 176.343 174.600 -0.021 0.000 1.027 122 S CA 1.428 59.620 58.200 -0.014 0.000 0.991 122 S CB -0.493 62.666 63.200 -0.068 0.000 0.823 122 S HN 0.546 nan 8.310 nan 0.000 0.469 123 I N 1.472 122.026 120.570 -0.026 0.000 2.226 123 I HA -0.166 4.004 4.170 0.000 0.000 0.245 123 I C 2.392 178.533 176.117 0.040 0.000 1.100 123 I CA 1.134 62.426 61.300 -0.013 0.000 1.374 123 I CB -0.203 37.801 38.000 0.007 0.000 1.057 123 I HN 0.201 nan 8.210 nan 0.000 0.413 124 K N 1.173 121.638 120.400 0.108 0.000 2.515 124 K HA -0.067 4.253 4.320 0.000 0.000 0.196 124 K C 0.458 177.086 176.600 0.046 0.000 1.038 124 K CA 0.668 57.015 56.287 0.099 0.000 0.967 124 K CB 0.192 32.799 32.500 0.179 0.000 0.780 124 K HN 0.386 nan 8.250 nan 0.000 0.483 130 K N 7.283 127.672 120.400 -0.019 0.000 2.463 130 K HA 0.636 4.956 4.320 0.000 0.000 0.255 130 K C -1.194 175.398 176.600 -0.014 0.000 0.942 130 K CA -0.609 55.672 56.287 -0.010 0.000 0.814 130 K CB 1.874 34.372 32.500 -0.003 0.000 1.122 130 K HN 0.547 nan 8.250 nan 0.000 0.425 131 I N 3.678 124.243 120.570 -0.009 0.000 2.416 131 I HA 0.119 4.289 4.170 0.000 0.000 0.288 131 I C 0.592 176.688 176.117 -0.035 0.000 1.051 131 I CA -0.268 61.021 61.300 -0.017 0.000 1.375 131 I CB 1.433 39.438 38.000 0.009 0.000 1.407 131 I HN 0.707 nan 8.210 nan 0.000 0.516 132 A N 4.612 127.380 122.820 -0.086 0.000 2.498 132 A HA 0.135 4.455 4.320 0.000 0.000 0.239 132 A C 1.369 178.861 177.584 -0.153 0.000 1.068 132 A CA 0.240 52.197 52.037 -0.133 0.000 0.766 132 A CB 0.288 19.093 19.000 -0.325 0.000 1.003 132 A HN 0.904 nan 8.150 nan 0.000 0.497 133 S N 1.262 116.948 115.700 -0.024 0.000 2.402 133 S HA -0.207 4.263 4.470 0.000 0.000 0.229 133 S C 1.510 176.133 174.600 0.038 0.000 1.021 133 S CA 1.470 59.686 58.200 0.027 0.000 0.974 133 S CB -0.693 62.556 63.200 0.082 0.000 0.800 133 S HN 0.967 nan 8.310 nan 0.000 0.484 134 H N 1.483 120.606 119.070 0.088 0.000 2.551 134 H HA 0.484 5.040 4.556 0.000 0.000 0.266 134 H C 0.805 176.161 175.328 0.047 0.000 0.977 134 H CA 0.314 56.408 56.048 0.077 0.000 1.163 134 H CB -0.763 29.061 29.762 0.102 0.000 1.381 134 H HN 0.514 nan 8.280 nan 0.000 0.581 135 A N 2.269 124.858 122.820 -0.385 0.000 2.498 135 A HA 0.233 4.553 4.320 0.000 0.000 0.239 135 A C 0.124 177.711 177.584 0.004 0.000 1.068 135 A CA -0.142 51.763 52.037 -0.220 0.000 0.766 135 A CB 0.432 19.317 19.000 -0.192 0.000 1.003 135 A HN 0.289 nan 8.150 nan 0.000 0.497 136 K N 0.519 120.962 120.400 0.072 0.000 2.207 136 K HA 0.731 5.051 4.320 0.000 0.000 0.255 136 K C -0.289 176.592 176.600 0.468 0.000 0.941 136 K CA -0.244 56.177 56.287 0.224 0.000 0.825 136 K CB 2.073 34.654 32.500 0.134 0.000 1.119 136 K HN 0.813 nan 8.250 nan 0.000 0.430 137 A N 2.356 125.482 122.820 0.510 0.000 2.350 137 A HA 0.867 5.187 4.320 0.000 0.000 0.318 137 A C -1.038 176.702 177.584 0.261 0.000 1.132 137 A CA -0.810 51.514 52.037 0.478 0.000 0.811 137 A CB 1.121 20.326 19.000 0.342 0.000 1.313 137 A HN 0.757 nan 8.150 nan 0.000 0.454 138 I N 0.032 120.589 120.570 -0.022 0.000 2.692 138 I HA 0.484 4.654 4.170 0.000 0.000 0.293 138 I C -0.587 175.483 176.117 -0.078 0.000 1.200 138 I CA -0.155 60.936 61.300 -0.348 0.000 1.036 138 I CB 2.136 39.435 38.000 -1.168 0.000 1.258 138 I HN 0.583 nan 8.210 nan 0.000 0.421 139 S N 5.901 121.553 115.700 -0.079 0.000 2.442 139 S HA 0.526 4.997 4.470 0.000 0.000 0.297 139 S C 0.030 174.620 174.600 -0.016 0.000 1.131 139 S CA -0.410 57.793 58.200 0.005 0.000 1.092 139 S CB 1.207 64.396 63.200 -0.019 0.000 0.998 139 S HN 0.616 nan 8.310 nan 0.000 0.478 140 L N 4.309 125.564 121.223 0.053 0.000 2.766 140 L HA 0.276 4.616 4.340 0.000 0.000 0.242 140 L C 0.874 177.863 176.870 0.198 0.000 1.136 140 L CA 0.294 55.201 54.840 0.111 0.000 0.933 140 L CB 0.449 42.574 42.059 0.108 0.000 1.241 140 L HN 0.792 nan 8.230 nan 0.000 0.522 141 T N -2.415 112.210 114.554 0.120 0.000 2.744 141 T HA 0.428 4.778 4.350 0.000 0.000 0.291 141 T C 0.122 174.828 174.700 0.010 0.000 0.957 141 T CA -0.751 61.397 62.100 0.081 0.000 1.002 141 T CB 1.077 69.981 68.868 0.061 0.000 0.919 141 T HN -0.159 nan 8.240 nan 0.000 0.468 142 K N 2.405 122.787 120.400 -0.030 0.000 2.349 142 K HA 0.622 4.942 4.320 0.000 0.000 0.288 142 K C 0.892 177.459 176.600 -0.055 0.000 1.058 142 K CA 0.774 57.031 56.287 -0.050 0.000 0.953 142 K CB 0.579 33.024 32.500 -0.091 0.000 0.997 142 K HN 1.041 nan 8.250 nan 0.000 0.477 143 G N 1.702 110.491 108.800 -0.018 0.000 2.403 143 G HA2 0.286 4.246 3.960 0.000 0.000 0.223 143 G HA3 0.286 4.246 3.960 0.000 0.000 0.223 143 G C -1.727 173.235 174.900 0.104 0.000 1.287 143 G CA -0.438 44.650 45.100 -0.021 0.000 0.982 143 G HN 0.545 nan 8.290 nan 0.000 0.471 144 F N -1.781 118.091 119.950 -0.130 0.000 2.817 144 F HA 0.849 5.376 4.527 0.000 0.000 0.317 144 F C -1.544 174.125 175.800 -0.218 0.000 1.168 144 F CA -1.618 56.297 58.000 -0.142 0.000 0.911 144 F CB 0.996 39.928 39.000 -0.114 0.000 1.337 144 F HN 0.551 nan 8.300 nan 0.000 0.464 145 I N 2.657 123.185 120.570 -0.071 0.000 2.509 145 I HA 0.472 4.642 4.170 0.000 0.000 0.293 145 I C -0.662 175.374 176.117 -0.135 0.000 1.020 145 I CA -1.048 60.073 61.300 -0.298 0.000 1.088 145 I CB 1.827 39.467 38.000 -0.600 0.000 1.267 145 I HN 0.524 nan 8.210 nan 0.000 0.430 146 V N 6.093 125.863 119.914 -0.238 0.000 2.406 146 V HA 0.350 4.470 4.120 0.000 0.000 0.272 146 V C 0.048 176.057 176.094 -0.142 0.000 1.043 146 V CA -0.516 61.653 62.300 -0.218 0.000 0.915 146 V CB 1.246 32.819 31.823 -0.417 0.000 0.988 146 V HN 0.572 nan 8.190 nan 0.000 0.466 147 K N 3.625 123.988 120.400 -0.060 0.000 2.604 147 K HA 0.509 4.829 4.320 0.000 0.000 0.247 147 K C -0.315 176.300 176.600 0.025 0.000 0.956 147 K CA -0.683 55.606 56.287 0.003 0.000 0.896 147 K CB 0.776 33.316 32.500 0.066 0.000 1.131 147 K HN 0.555 nan 8.250 nan 0.000 0.440 148 K N 3.169 123.585 120.400 0.026 0.000 3.239 148 K HA -0.239 4.081 4.320 0.000 0.000 0.270 148 K C -0.462 176.164 176.600 0.043 0.000 1.049 148 K CA 0.619 56.928 56.287 0.036 0.000 0.769 148 K CB -1.311 31.215 32.500 0.043 0.000 1.305 148 K HN 0.859 nan 8.250 nan 0.000 0.469 149 N N -1.043 117.675 118.700 0.029 0.000 2.732 149 N HA -0.203 4.537 4.740 0.000 0.000 0.250 149 N C -0.611 174.946 175.510 0.078 0.000 1.097 149 N CA 1.517 54.578 53.050 0.018 0.000 0.812 149 N CB -0.429 37.988 38.487 -0.117 0.000 1.148 149 N HN 0.514 nan 8.380 nan 0.000 0.572 150 Q N -0.148 119.682 119.800 0.051 0.000 2.301 150 Q HA 0.441 4.781 4.340 0.000 0.000 0.267 150 Q C 0.321 176.323 176.000 0.003 0.000 1.035 150 Q CA -0.442 55.386 55.803 0.040 0.000 0.856 150 Q CB 1.680 30.434 28.738 0.027 0.000 1.337 150 Q HN 0.343 nan 8.270 nan 0.000 0.450 151 M N 2.021 121.624 119.600 0.005 0.000 2.084 151 M HA 0.239 4.719 4.480 0.000 0.000 0.351 151 M C -0.985 175.429 176.300 0.190 0.000 1.240 151 M CA -0.250 55.063 55.300 0.022 0.000 1.083 151 M CB 0.341 32.920 32.600 -0.035 0.000 1.593 151 M HN 0.141 nan 8.290 nan 0.000 0.463 152 K N 5.043 125.549 120.400 0.177 0.000 2.274 152 K HA 0.545 4.865 4.320 0.000 0.000 0.262 152 K C -1.159 175.568 176.600 0.212 0.000 0.961 152 K CA -0.276 56.143 56.287 0.220 0.000 0.833 152 K CB 1.385 33.980 32.500 0.157 0.000 1.102 152 K HN 0.698 nan 8.250 nan 0.000 0.436 153 L N 2.743 124.107 121.223 0.235 0.000 2.417 153 L HA 0.096 4.436 4.340 0.000 0.000 0.268 153 L C 1.188 178.128 176.870 0.115 0.000 1.158 153 L CA -0.679 54.239 54.840 0.130 0.000 0.819 153 L CB 0.785 42.874 42.059 0.049 0.000 1.112 153 L HN 0.795 nan 8.230 nan 0.000 0.458 154 C N 0.215 119.553 119.300 0.064 0.000 2.432 154 C HA -0.184 4.276 4.460 0.000 0.000 0.277 154 C C 3.047 178.062 174.990 0.041 0.000 1.249 154 C CA 1.361 60.405 59.018 0.044 0.000 1.725 154 C CB -0.775 26.963 27.740 -0.003 0.000 2.028 154 C HN 1.090 nan 8.230 nan 0.000 0.477 155 S N 2.080 117.789 115.700 0.015 0.000 2.370 155 S HA -0.207 4.263 4.470 0.000 0.000 0.226 155 S C 1.539 176.153 174.600 0.023 0.000 1.033 155 S CA 2.090 60.286 58.200 -0.006 0.000 1.011 155 S CB -0.696 62.499 63.200 -0.007 0.000 0.852 155 S HN 0.624 nan 8.310 nan 0.000 0.457 156 N N 0.769 119.511 118.700 0.070 0.000 2.120 156 N HA -0.076 4.664 4.740 0.000 0.000 0.188 156 N C 1.483 177.058 175.510 0.108 0.000 1.024 156 N CA 1.671 54.778 53.050 0.094 0.000 0.852 156 N CB -0.920 37.650 38.487 0.139 0.000 1.003 156 N HN 0.648 nan 8.380 nan 0.000 0.424 157 Y N 1.391 121.701 120.300 0.017 0.000 2.163 157 Y HA -0.018 4.532 4.550 0.000 0.000 0.288 157 Y C 2.154 178.053 175.900 -0.002 0.000 1.136 157 Y CA 1.196 59.310 58.100 0.024 0.000 1.147 157 Y CB -0.334 38.128 38.460 0.004 0.000 0.987 157 Y HN -0.038 nan 8.280 nan 0.000 0.509 158 I N -1.138 119.413 120.570 -0.032 0.000 2.163 158 I HA -0.348 3.822 4.170 0.000 0.000 0.243 158 I C 2.736 178.763 176.117 -0.151 0.000 1.085 158 I CA 1.809 62.977 61.300 -0.220 0.000 1.347 158 I CB -0.647 37.101 38.000 -0.421 0.000 1.044 158 I HN 0.162 nan 8.210 nan 0.000 0.408 159 S N 0.091 115.742 115.700 -0.081 0.000 2.423 159 S HA -0.177 4.293 4.470 0.000 0.000 0.231 159 S C 1.560 176.138 174.600 -0.037 0.000 1.014 159 S CA 1.582 59.761 58.200 -0.034 0.000 0.965 159 S CB -0.232 62.970 63.200 0.004 0.000 0.785 159 S HN 0.384 nan 8.310 nan 0.000 0.495 160 D N -0.232 120.129 120.400 -0.065 0.000 2.201 160 D HA 0.081 4.721 4.640 0.000 0.000 0.209 160 D C 1.444 177.664 176.300 -0.132 0.000 0.961 160 D CA 0.531 54.479 54.000 -0.086 0.000 0.861 160 D CB -0.474 40.277 40.800 -0.081 0.000 0.997 160 D HN 0.409 nan 8.370 nan 0.000 0.486 161 F N 1.362 121.099 119.950 -0.355 0.000 2.084 161 F HA 0.020 4.547 4.527 0.000 0.000 0.296 161 F C 1.040 176.721 175.800 -0.198 0.000 1.111 161 F CA 0.939 58.726 58.000 -0.355 0.000 1.224 161 F CB -0.074 38.596 39.000 -0.550 0.000 0.991 161 F HN -0.200 nan 8.300 nan 0.000 0.471 162 L N -0.200 121.090 121.223 0.112 0.000 2.490 162 L HA 0.117 4.457 4.340 0.000 0.000 0.245 162 L C 0.684 177.549 176.870 -0.009 0.000 1.185 162 L CA -0.259 54.612 54.840 0.051 0.000 0.813 162 L CB 0.031 42.126 42.059 0.060 0.000 1.233 162 L HN 0.015 nan 8.230 nan 0.000 0.489 163 N N 1.039 119.738 118.700 -0.002 0.000 2.598 163 N HA 0.314 5.054 4.740 0.000 0.000 0.309 163 N C -1.187 174.332 175.510 0.016 0.000 1.645 163 N CA -0.082 52.964 53.050 -0.007 0.000 0.936 163 N CB 0.455 38.932 38.487 -0.017 0.000 1.323 163 N HN 0.438 nan 8.380 nan 0.000 0.497 164 I N -2.526 118.061 120.570 0.028 0.000 2.785 164 I HA 0.666 4.836 4.170 0.000 0.000 0.302 164 I C -2.778 173.379 176.117 0.068 0.000 1.069 164 I CA -2.747 58.586 61.300 0.054 0.000 1.045 164 I CB 1.672 39.716 38.000 0.074 0.000 1.236 164 I HN -0.173 nan 8.210 nan 0.000 0.429 165 P HA 0.048 nan 4.420 nan 0.000 0.266 165 P C -0.966 176.419 177.300 0.142 0.000 1.195 165 P CA -0.171 62.996 63.100 0.112 0.000 0.768 165 P CB 0.426 32.207 31.700 0.135 0.000 0.838 166 C N 3.821 123.185 119.300 0.107 0.000 2.381 166 C HA 0.495 4.955 4.460 0.000 0.000 0.328 166 C C 0.400 175.427 174.990 0.063 0.000 1.190 166 C CA 0.017 59.087 59.018 0.086 0.000 1.369 166 C CB -0.309 27.435 27.740 0.006 0.000 2.029 166 C HN 0.589 nan 8.230 nan 0.000 0.448 167 S N 2.677 118.406 115.700 0.048 0.000 2.686 167 S HA 0.845 5.315 4.470 0.000 0.000 0.270 167 S C -0.049 174.482 174.600 -0.114 0.000 1.194 167 S CA -0.376 57.810 58.200 -0.025 0.000 0.990 167 S CB 1.270 64.442 63.200 -0.046 0.000 1.029 167 S HN 1.181 nan 8.310 nan 0.000 0.560 168 A N 0.859 123.612 122.820 -0.111 0.000 2.398 168 A HA 0.726 5.046 4.320 0.000 0.000 0.301 168 A C -1.345 176.160 177.584 -0.131 0.000 1.041 168 A CA -0.526 51.447 52.037 -0.108 0.000 0.711 168 A CB 0.808 19.773 19.000 -0.059 0.000 1.240 168 A HN 0.717 nan 8.150 nan 0.000 0.420 169 L N 2.037 123.170 121.223 -0.150 0.000 2.333 169 L HA 0.808 5.148 4.340 0.000 0.000 0.280 169 L C -0.312 176.520 176.870 -0.064 0.000 1.004 169 L CA -0.079 54.664 54.840 -0.161 0.000 0.820 169 L CB 1.736 43.596 42.059 -0.332 0.000 1.247 169 L HN 0.736 nan 8.230 nan 0.000 0.416 170 S N 2.607 118.273 115.700 -0.057 0.000 2.541 170 S HA 0.957 5.427 4.470 0.000 0.000 0.271 170 S C -0.729 173.837 174.600 -0.056 0.000 1.133 170 S CA 0.046 58.221 58.200 -0.040 0.000 0.876 170 S CB 1.887 65.057 63.200 -0.049 0.000 1.105 170 S HN 0.984 nan 8.310 nan 0.000 0.470 171 G N 0.714 109.473 108.800 -0.069 0.000 2.559 171 G HA2 0.611 4.571 3.960 0.000 0.000 0.291 171 G HA3 0.611 4.571 3.960 0.000 0.000 0.291 171 G C -0.873 173.955 174.900 -0.120 0.000 1.424 171 G CA -0.083 44.966 45.100 -0.084 0.000 0.786 171 G HN 1.168 nan 8.290 nan 0.000 0.485 172 A N 0.335 123.080 122.820 -0.125 0.000 3.030 172 A HA 0.462 4.782 4.320 0.000 0.000 0.273 172 A C 0.302 177.806 177.584 -0.134 0.000 1.841 172 A CA -0.055 51.890 52.037 -0.154 0.000 1.479 172 A CB -1.298 17.601 19.000 -0.170 0.000 1.048 172 A HN 0.507 nan 8.150 nan 0.000 0.612 173 N N 0.606 119.197 118.700 -0.180 0.000 2.314 173 N HA 0.622 5.362 4.740 0.000 0.000 0.294 173 N C -1.259 174.061 175.510 -0.316 0.000 1.029 173 N CA -0.437 52.497 53.050 -0.192 0.000 0.845 173 N CB 2.163 40.475 38.487 -0.292 0.000 1.321 173 N HN 0.411 nan 8.380 nan 0.000 0.481 174 I N 2.079 122.549 120.570 -0.166 0.000 2.410 174 I HA 0.270 4.440 4.170 0.000 0.000 0.286 174 I C 1.212 177.326 176.117 -0.005 0.000 1.009 174 I CA -0.415 60.804 61.300 -0.136 0.000 1.111 174 I CB 1.776 39.726 38.000 -0.083 0.000 1.262 174 I HN 0.707 nan 8.210 nan 0.000 0.443 175 A N 5.846 128.692 122.820 0.042 0.000 1.909 175 A HA -0.288 4.032 4.320 0.000 0.000 0.221 175 A C 2.084 179.779 177.584 0.186 0.000 1.223 175 A CA 2.328 54.543 52.037 0.296 0.000 0.658 175 A CB -0.396 18.772 19.000 0.279 0.000 0.831 175 A HN 0.790 nan 8.150 nan 0.000 0.462 176 M N -0.465 119.193 119.600 0.097 0.000 2.200 176 M HA -0.059 4.421 4.480 0.000 0.000 0.265 176 M C 1.208 177.535 176.300 0.046 0.000 1.066 176 M CA 1.940 57.276 55.300 0.061 0.000 1.127 176 M CB -0.716 31.907 32.600 0.039 0.000 1.379 176 M HN 0.401 nan 8.290 nan 0.000 0.420 177 D N -0.662 119.767 120.400 0.048 0.000 2.123 177 D HA -0.149 4.491 4.640 0.000 0.000 0.196 177 D C 2.131 178.475 176.300 0.073 0.000 0.992 177 D CA 1.517 55.544 54.000 0.046 0.000 0.833 177 D CB -0.469 40.353 40.800 0.037 0.000 0.954 177 D HN 0.252 nan 8.370 nan 0.000 0.455 178 V N 1.246 121.240 119.914 0.132 0.000 2.307 178 V HA -0.197 3.923 4.120 0.000 0.000 0.245 178 V C 2.519 178.653 176.094 0.067 0.000 1.045 178 V CA 1.723 64.132 62.300 0.182 0.000 1.024 178 V CB -0.855 31.093 31.823 0.207 0.000 0.651 178 V HN 0.192 nan 8.190 nan 0.000 0.449 179 A N -0.616 122.228 122.820 0.040 0.000 1.940 179 A HA -0.204 4.116 4.320 0.000 0.000 0.219 179 A C 2.012 179.537 177.584 -0.098 0.000 1.176 179 A CA 1.824 53.850 52.037 -0.019 0.000 0.631 179 A CB -0.429 18.580 19.000 0.015 0.000 0.814 179 A HN 0.427 nan 8.150 nan 0.000 0.446 180 M N -0.458 119.090 119.600 -0.087 0.000 2.568 180 M HA 0.094 4.574 4.480 0.000 0.000 0.226 180 M C 0.028 176.206 176.300 -0.204 0.000 1.148 180 M CA 0.226 55.460 55.300 -0.111 0.000 1.007 180 M CB -1.270 31.302 32.600 -0.048 0.000 1.651 180 M HN 0.573 nan 8.290 nan 0.000 0.488 181 E N -0.418 119.534 120.200 -0.415 0.000 2.637 181 E HA -0.231 4.119 4.350 0.000 0.000 0.265 181 E C -0.479 176.000 176.600 -0.201 0.000 1.073 181 E CA 0.244 56.185 56.400 -0.765 0.000 0.778 181 E CB -2.223 27.036 29.700 -0.736 0.000 1.362 181 E HN 0.614 nan 8.360 nan 0.000 0.413 182 N N 0.482 119.172 118.700 -0.016 0.000 2.530 182 N HA 0.262 5.002 4.740 0.000 0.000 0.277 182 N C -0.236 175.440 175.510 0.277 0.000 1.168 182 N CA -0.553 52.572 53.050 0.124 0.000 0.979 182 N CB 0.354 38.892 38.487 0.085 0.000 1.141 182 N HN 0.097 nan 8.380 nan 0.000 0.459 183 F N 2.089 122.131 119.950 0.155 0.000 2.571 183 F HA 0.069 4.596 4.527 0.000 0.000 0.390 183 F C -0.288 175.620 175.800 0.179 0.000 1.043 183 F CA 0.043 58.152 58.000 0.182 0.000 1.164 183 F CB -0.474 38.597 39.000 0.119 0.000 1.049 183 F HN 0.254 nan 8.300 nan 0.000 0.552 184 S N 4.558 120.161 115.700 -0.161 0.000 2.632 184 S HA 0.613 5.083 4.470 0.000 0.000 0.289 184 S C -1.048 173.354 174.600 -0.330 0.000 1.115 184 S CA -1.000 57.044 58.200 -0.259 0.000 0.889 184 S CB 2.180 65.501 63.200 0.202 0.000 1.116 184 S HN 0.662 nan 8.310 nan 0.000 0.486 185 E N -0.090 119.912 120.200 -0.331 0.000 2.359 185 E HA 0.822 5.173 4.350 0.000 0.000 0.266 185 E C -0.953 175.448 176.600 -0.332 0.000 0.920 185 E CA -1.093 55.119 56.400 -0.313 0.000 0.788 185 E CB 2.148 31.709 29.700 -0.233 0.000 1.279 185 E HN 0.672 nan 8.360 nan 0.000 0.438 186 A N 0.638 123.203 122.820 -0.425 0.000 2.587 186 A HA 0.672 4.992 4.320 0.000 0.000 0.293 186 A C -1.154 176.295 177.584 -0.224 0.000 1.087 186 A CA -0.681 51.155 52.037 -0.334 0.000 0.692 186 A CB 2.016 20.713 19.000 -0.505 0.000 1.291 186 A HN 0.408 nan 8.150 nan 0.000 0.407 187 T N 1.757 116.226 114.554 -0.143 0.000 2.786 187 T HA 0.546 4.896 4.350 0.000 0.000 0.283 187 T C -0.428 174.220 174.700 -0.087 0.000 0.992 187 T CA 0.052 62.097 62.100 -0.091 0.000 0.954 187 T CB 0.364 69.196 68.868 -0.060 0.000 0.934 187 T HN 0.420 nan 8.240 nan 0.000 0.440 188 I N 2.895 123.431 120.570 -0.056 0.000 2.321 188 I HA 0.477 4.647 4.170 0.000 0.000 0.291 188 I C 0.928 177.042 176.117 -0.005 0.000 0.998 188 I CA -0.582 60.696 61.300 -0.037 0.000 1.227 188 I CB 1.252 39.268 38.000 0.027 0.000 1.368 188 I HN 0.670 nan 8.210 nan 0.000 0.466 189 G N 3.815 112.602 108.800 -0.022 0.000 2.371 189 G HA2 0.722 4.682 3.960 0.000 0.000 0.326 189 G HA3 0.722 4.682 3.960 0.000 0.000 0.326 189 G C -0.484 174.429 174.900 0.022 0.000 1.127 189 G CA -0.639 44.458 45.100 -0.006 0.000 0.885 189 G HN 0.824 nan 8.290 nan 0.000 0.477 190 G N 0.686 109.516 108.800 0.050 0.000 2.750 190 G HA2 0.309 4.269 3.960 0.000 0.000 0.298 190 G HA3 0.309 4.269 3.960 0.000 0.000 0.298 190 G C 0.101 175.051 174.900 0.082 0.000 1.412 190 G CA -0.657 44.495 45.100 0.087 0.000 1.078 190 G HN 0.410 nan 8.290 nan 0.000 0.573 191 N N 0.444 119.191 118.700 0.078 0.000 2.457 191 N HA -0.027 4.713 4.740 0.000 0.000 0.180 191 N C -0.331 175.227 175.510 0.080 0.000 1.050 191 N CA 0.477 53.567 53.050 0.067 0.000 0.906 191 N CB 0.680 39.202 38.487 0.058 0.000 0.968 191 N HN 0.527 nan 8.380 nan 0.000 0.445 192 D N 0.773 121.237 120.400 0.107 0.000 2.373 192 D HA 0.139 4.779 4.640 0.000 0.000 0.227 192 D C 0.813 177.185 176.300 0.121 0.000 1.091 192 D CA -0.321 53.746 54.000 0.112 0.000 0.840 192 D CB 1.495 42.375 40.800 0.133 0.000 1.060 192 D HN -0.260 nan 8.370 nan 0.000 0.502 193 K N 2.196 122.653 120.400 0.096 0.000 2.148 193 K HA -0.054 4.267 4.320 0.000 0.000 0.204 193 K C 1.008 177.672 176.600 0.107 0.000 1.050 193 K CA 1.155 57.499 56.287 0.094 0.000 0.942 193 K CB 0.237 32.779 32.500 0.070 0.000 0.724 193 K HN 0.410 nan 8.250 nan 0.000 0.446 194 D N -0.665 119.799 120.400 0.107 0.000 2.269 194 D HA -0.056 4.584 4.640 0.000 0.000 0.208 194 D C 1.522 177.876 176.300 0.090 0.000 0.963 194 D CA 0.762 54.837 54.000 0.125 0.000 0.864 194 D CB 0.246 41.130 40.800 0.140 0.000 0.936 194 D HN 0.129 nan 8.370 nan 0.000 0.505 195 S N 0.645 116.400 115.700 0.092 0.000 2.371 195 S HA -0.012 4.458 4.470 0.000 0.000 0.224 195 S C 2.252 176.922 174.600 0.117 0.000 1.029 195 S CA 0.287 58.514 58.200 0.044 0.000 0.978 195 S CB -0.031 63.303 63.200 0.224 0.000 0.833 195 S HN 0.223 nan 8.310 nan 0.000 0.466 196 L N 1.815 123.174 121.223 0.227 0.000 2.042 196 L HA -0.130 4.210 4.340 0.000 0.000 0.210 196 L C 2.612 179.606 176.870 0.206 0.000 1.076 196 L CA 1.325 56.324 54.840 0.266 0.000 0.749 196 L CB -1.053 41.119 42.059 0.189 0.000 0.893 196 L HN 0.331 nan 8.230 nan 0.000 0.432 197 V N -2.416 117.581 119.914 0.139 0.000 2.392 197 V HA -0.256 3.864 4.120 0.000 0.000 0.249 197 V C 2.305 178.460 176.094 0.102 0.000 1.059 197 V CA 1.521 63.892 62.300 0.117 0.000 1.051 197 V CB -0.620 31.272 31.823 0.115 0.000 0.658 197 V HN 0.256 nan 8.190 nan 0.000 0.455 198 I N -0.722 119.869 120.570 0.035 0.000 2.277 198 I HA -0.025 4.145 4.170 0.000 0.000 0.243 198 I C 2.554 178.722 176.117 0.085 0.000 1.094 198 I CA 1.161 62.456 61.300 -0.009 0.000 1.393 198 I CB -1.500 36.373 38.000 -0.213 0.000 1.078 198 I HN 0.403 nan 8.210 nan 0.000 0.417 199 W N 1.436 122.824 121.300 0.146 0.000 2.325 199 W HA -0.252 4.408 4.660 0.000 0.000 0.299 199 W C 2.766 179.431 176.519 0.243 0.000 1.215 199 W CA 0.841 58.294 57.345 0.179 0.000 1.244 199 W CB -0.393 29.208 29.460 0.236 0.000 1.140 199 W HN 0.260 nan 8.180 nan 0.000 0.523 200 Q N 0.349 120.401 119.800 0.420 0.000 2.135 200 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 200 Q C 2.279 178.438 176.000 0.266 0.000 0.981 200 Q CA 1.252 57.239 55.803 0.306 0.000 0.856 200 Q CB -0.041 28.819 28.738 0.203 0.000 0.902 200 Q HN 0.176 nan 8.270 nan 0.000 0.425 201 R N -0.517 120.135 120.500 0.253 0.000 2.119 201 R HA -0.029 4.311 4.340 0.000 0.000 0.222 201 R C 2.230 178.700 176.300 0.284 0.000 1.088 201 R CA 0.668 56.929 56.100 0.268 0.000 0.984 201 R CB -0.613 29.850 30.300 0.273 0.000 0.884 201 R HN 0.189 nan 8.270 nan 0.000 0.447 202 V N 0.553 120.525 119.914 0.096 0.000 2.407 202 V HA -0.207 3.913 4.120 0.000 0.000 0.248 202 V C 1.701 177.568 176.094 -0.377 0.000 1.055 202 V CA 1.745 63.791 62.300 -0.424 0.000 1.049 202 V CB -0.419 30.992 31.823 -0.686 0.000 0.662 202 V HN 0.092 nan 8.190 nan 0.000 0.455 203 F N -0.885 119.155 119.950 0.150 0.000 2.602 203 F HA 0.277 4.804 4.527 0.000 0.000 0.284 203 F C 1.048 176.973 175.800 0.208 0.000 1.111 203 F CA -0.760 57.360 58.000 0.199 0.000 1.405 203 F CB -0.058 39.094 39.000 0.254 0.000 1.121 203 F HN 0.077 nan 8.300 nan 0.000 0.603 204 D N 1.414 121.984 120.400 0.284 0.000 2.401 204 D HA 0.335 4.975 4.640 0.000 0.000 0.254 204 D C -0.531 175.834 176.300 0.110 0.000 1.192 204 D CA 0.639 54.737 54.000 0.163 0.000 0.885 204 D CB 0.473 41.343 40.800 0.117 0.000 1.147 204 D HN 0.002 nan 8.370 nan 0.000 0.478 205 L N 4.298 125.552 121.223 0.052 0.000 2.341 205 L HA 0.379 4.719 4.340 0.000 0.000 0.254 205 L C -1.667 175.187 176.870 -0.026 0.000 1.040 205 L CA -2.127 52.674 54.840 -0.064 0.000 0.837 205 L CB 2.051 43.897 42.059 -0.356 0.000 1.425 205 L HN 0.285 nan 8.230 nan 0.000 0.414 206 P HA -0.184 nan 4.420 nan 0.000 0.218 206 P C 0.681 178.128 177.300 0.245 0.000 1.148 206 P CA 1.464 64.638 63.100 0.125 0.000 0.822 206 P CB -0.033 31.755 31.700 0.146 0.000 0.784 207 Y N -4.491 115.965 120.300 0.260 0.000 2.461 207 Y HA 0.474 5.024 4.550 0.000 0.000 0.277 207 Y C 0.284 176.434 175.900 0.417 0.000 1.182 207 Y CA -0.777 57.522 58.100 0.332 0.000 1.276 207 Y CB -0.440 38.159 38.460 0.232 0.000 1.087 207 Y HN -0.213 nan 8.280 nan 0.000 0.519 208 F N 2.321 122.240 119.950 -0.053 0.000 2.971 208 F HA 0.452 4.979 4.527 0.000 0.000 0.373 208 F C -1.146 174.669 175.800 0.026 0.000 1.288 208 F CA -1.623 56.357 58.000 -0.033 0.000 1.204 208 F CB 0.436 39.341 39.000 -0.158 0.000 1.852 208 F HN -0.279 nan 8.300 nan 0.000 0.624 209 K N 4.713 125.075 120.400 -0.064 0.000 2.249 209 K HA 0.466 4.786 4.320 0.000 0.000 0.280 209 K C -0.322 176.164 176.600 -0.191 0.000 1.033 209 K CA -0.379 55.885 56.287 -0.038 0.000 0.946 209 K CB 1.497 34.085 32.500 0.145 0.000 1.005 209 K HN 0.369 nan 8.250 nan 0.000 0.469 210 I N 3.197 123.700 120.570 -0.112 0.000 2.362 210 I HA 0.230 4.400 4.170 0.000 0.000 0.289 210 I C -0.174 175.925 176.117 -0.030 0.000 0.994 210 I CA -0.876 60.356 61.300 -0.113 0.000 1.158 210 I CB 1.316 39.298 38.000 -0.031 0.000 1.315 210 I HN 0.343 nan 8.210 nan 0.000 0.451 211 N N 4.490 123.167 118.700 -0.039 0.000 2.417 211 N HA 0.483 5.223 4.740 0.000 0.000 0.300 211 N C -0.876 174.639 175.510 0.008 0.000 1.102 211 N CA -0.245 52.804 53.050 -0.002 0.000 0.886 211 N CB 1.870 40.355 38.487 -0.002 0.000 1.203 211 N HN 0.498 nan 8.380 nan 0.000 0.496 212 C N 0.929 120.247 119.300 0.030 0.000 2.435 212 C HA 0.804 5.264 4.460 0.000 0.000 0.333 212 C C 0.151 175.158 174.990 0.028 0.000 1.202 212 C CA -0.666 58.377 59.018 0.042 0.000 1.830 212 C CB 0.615 28.399 27.740 0.073 0.000 2.326 212 C HN 0.536 nan 8.230 nan 0.000 0.507 213 V N 1.249 121.177 119.914 0.023 0.000 3.078 213 V HA 0.596 4.716 4.120 0.000 0.000 0.311 213 V C -0.109 175.997 176.094 0.019 0.000 1.138 213 V CA -0.544 61.762 62.300 0.010 0.000 1.007 213 V CB 1.984 33.798 31.823 -0.015 0.000 1.045 213 V HN 0.785 nan 8.190 nan 0.000 0.432 214 N N 0.900 119.608 118.700 0.014 0.000 2.322 214 N HA 0.173 4.913 4.740 0.000 0.000 0.194 214 N C -0.117 175.403 175.510 0.016 0.000 1.126 214 N CA 0.360 53.425 53.050 0.025 0.000 0.845 214 N CB 0.698 39.200 38.487 0.025 0.000 0.976 214 N HN 0.895 nan 8.380 nan 0.000 0.475 215 E N -0.586 119.612 120.200 -0.004 0.000 2.340 215 E HA 0.255 4.605 4.350 0.000 0.000 0.273 215 E C 0.541 177.124 176.600 -0.028 0.000 0.891 215 E CA -0.544 55.847 56.400 -0.014 0.000 0.757 215 E CB 1.136 30.815 29.700 -0.036 0.000 1.231 215 E HN 0.022 nan 8.360 nan 0.000 0.439 216 T N 0.588 115.131 114.554 -0.018 0.000 3.040 216 T HA 0.142 4.492 4.350 0.000 0.000 0.252 216 T C 1.867 176.536 174.700 -0.052 0.000 1.064 216 T CA 0.439 62.523 62.100 -0.027 0.000 1.110 216 T CB -0.234 68.631 68.868 -0.005 0.000 0.921 216 T HN 0.460 nan 8.240 nan 0.000 0.480 217 I N 1.794 122.332 120.570 -0.053 0.000 2.091 217 I HA -0.236 3.934 4.170 0.000 0.000 0.239 217 I C 2.722 178.764 176.117 -0.125 0.000 1.061 217 I CA 1.885 63.137 61.300 -0.081 0.000 1.317 217 I CB -0.296 37.690 38.000 -0.024 0.000 1.031 217 I HN 0.238 nan 8.210 nan 0.000 0.401 218 E N 0.189 120.255 120.200 -0.222 0.000 2.047 218 E HA -0.156 4.194 4.350 0.000 0.000 0.191 218 E C 2.213 178.741 176.600 -0.119 0.000 0.987 218 E CA 1.149 57.317 56.400 -0.387 0.000 0.799 218 E CB -0.374 28.855 29.700 -0.784 0.000 0.752 218 E HN 0.242 nan 8.360 nan 0.000 0.449 219 V N 1.359 121.210 119.914 -0.105 0.000 2.282 219 V HA -0.320 3.800 4.120 0.000 0.000 0.249 219 V C 1.973 178.054 176.094 -0.022 0.000 1.057 219 V CA 2.227 64.498 62.300 -0.049 0.000 1.032 219 V CB -0.458 31.332 31.823 -0.055 0.000 0.645 219 V HN 0.293 nan 8.190 nan 0.000 0.447 220 E N -0.667 119.513 120.200 -0.034 0.000 2.170 220 E HA -0.038 4.312 4.350 0.000 0.000 0.191 220 E C 2.202 178.793 176.600 -0.015 0.000 0.981 220 E CA 0.787 57.170 56.400 -0.028 0.000 0.830 220 E CB -0.069 29.605 29.700 -0.042 0.000 0.775 220 E HN 0.548 nan 8.360 nan 0.000 0.470 221 I N 0.813 121.380 120.570 -0.004 0.000 2.226 221 I HA -0.321 3.849 4.170 0.000 0.000 0.245 221 I C 2.328 178.513 176.117 0.112 0.000 1.100 221 I CA 0.660 61.994 61.300 0.058 0.000 1.374 221 I CB -0.184 37.934 38.000 0.197 0.000 1.057 221 I HN 0.256 nan 8.210 nan 0.000 0.413 222 C N 0.635 120.027 119.300 0.152 0.000 2.413 222 C HA -0.149 4.311 4.460 0.000 0.000 0.277 222 C C 2.972 177.989 174.990 0.045 0.000 1.228 222 C CA 1.245 60.339 59.018 0.125 0.000 1.731 222 C CB -1.773 26.043 27.740 0.127 0.000 2.042 222 C HN 0.667 nan 8.230 nan 0.000 0.468 223 G N -0.052 108.757 108.800 0.016 0.000 2.450 223 G HA2 -0.017 3.944 3.960 0.000 0.000 0.220 223 G HA3 -0.017 3.944 3.960 0.000 0.000 0.220 223 G C 1.766 176.659 174.900 -0.012 0.000 1.130 223 G CA 1.204 46.292 45.100 -0.019 0.000 0.760 223 G HN 0.650 nan 8.290 nan 0.000 0.557 224 A N 0.271 123.099 122.820 0.014 0.000 1.835 224 A HA 0.286 4.606 4.320 0.000 0.000 0.213 224 A C 2.174 179.748 177.584 -0.017 0.000 1.210 224 A CA 1.018 53.080 52.037 0.042 0.000 0.605 224 A CB -0.390 18.659 19.000 0.082 0.000 0.860 224 A HN 0.246 nan 8.150 nan 0.000 0.447 225 L N 0.718 121.910 121.223 -0.052 0.000 2.478 225 L HA -0.045 4.295 4.340 0.000 0.000 0.223 225 L C 2.317 179.148 176.870 -0.065 0.000 1.140 225 L CA 1.605 56.371 54.840 -0.123 0.000 0.842 225 L CB -0.404 41.573 42.059 -0.137 0.000 0.953 225 L HN 0.607 nan 8.230 nan 0.000 0.452 226 K N -0.766 119.624 120.400 -0.017 0.000 2.211 226 K HA -0.201 4.119 4.320 0.000 0.000 0.204 226 K C 1.461 178.045 176.600 -0.026 0.000 1.047 226 K CA 2.054 58.342 56.287 0.000 0.000 0.935 226 K CB -0.627 31.871 32.500 -0.003 0.000 0.728 226 K HN 0.377 nan 8.250 nan 0.000 0.452 227 N N 1.007 119.670 118.700 -0.062 0.000 2.244 227 N HA -0.031 4.709 4.740 0.000 0.000 0.183 227 N C 1.724 177.156 175.510 -0.131 0.000 1.016 227 N CA 1.205 54.203 53.050 -0.086 0.000 0.866 227 N CB -0.157 38.276 38.487 -0.091 0.000 0.980 227 N HN 0.158 nan 8.380 nan 0.000 0.430 228 I N 0.759 121.230 120.570 -0.164 0.000 2.252 228 I HA -0.219 3.951 4.170 0.000 0.000 0.245 228 I C 1.865 177.915 176.117 -0.111 0.000 1.102 228 I CA 1.086 62.259 61.300 -0.212 0.000 1.385 228 I CB -0.196 37.581 38.000 -0.371 0.000 1.064 228 I HN 0.138 nan 8.210 nan 0.000 0.414 229 I N 0.287 120.842 120.570 -0.025 0.000 2.315 229 I HA -0.244 3.926 4.170 0.000 0.000 0.248 229 I C 2.476 178.580 176.117 -0.022 0.000 1.117 229 I CA 1.401 62.713 61.300 0.019 0.000 1.404 229 I CB -0.491 37.553 38.000 0.074 0.000 1.071 229 I HN 0.222 nan 8.210 nan 0.000 0.419 230 T N 1.261 115.809 114.554 -0.010 0.000 2.746 230 T HA -0.181 4.169 4.350 0.000 0.000 0.267 230 T C 1.950 176.614 174.700 -0.060 0.000 1.039 230 T CA 1.218 63.327 62.100 0.014 0.000 1.142 230 T CB -0.343 68.538 68.868 0.021 0.000 0.866 230 T HN 0.318 nan 8.240 nan 0.000 0.444 231 L N 0.823 121.953 121.223 -0.155 0.000 2.046 231 L HA -0.072 4.268 4.340 0.000 0.000 0.208 231 L C 2.678 179.278 176.870 -0.449 0.000 1.077 231 L CA 1.620 56.277 54.840 -0.305 0.000 0.747 231 L CB -0.532 41.264 42.059 -0.440 0.000 0.896 231 L HN 0.259 nan 8.230 nan 0.000 0.432 232 A N -0.984 121.644 122.820 -0.321 0.000 1.902 232 A HA -0.227 4.093 4.320 0.000 0.000 0.217 232 A C 2.339 179.878 177.584 -0.074 0.000 1.181 232 A CA 1.690 53.605 52.037 -0.204 0.000 0.623 232 A CB -1.410 17.551 19.000 -0.065 0.000 0.818 232 A HN 0.661 nan 8.150 nan 0.000 0.443 233 C N -0.964 118.269 119.300 -0.112 0.000 2.413 233 C HA -0.023 4.437 4.460 0.000 0.000 0.276 233 C C 3.016 177.999 174.990 -0.011 0.000 1.248 233 C CA 0.662 59.592 59.018 -0.147 0.000 1.742 233 C CB -1.647 25.916 27.740 -0.294 0.000 2.017 233 C HN 0.708 nan 8.230 nan 0.000 0.481 234 G N -0.013 108.817 108.800 0.050 0.000 2.446 234 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 234 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 234 G C 1.310 176.387 174.900 0.296 0.000 1.168 234 G CA 0.792 45.989 45.100 0.162 0.000 0.771 234 G HN 0.356 nan 8.290 nan 0.000 0.551 235 F N 1.045 121.035 119.950 0.065 0.000 2.154 235 F HA -0.110 4.417 4.527 0.000 0.000 0.301 235 F C 3.015 178.834 175.800 0.032 0.000 1.087 235 F CA 0.133 58.173 58.000 0.066 0.000 1.274 235 F CB -1.166 37.883 39.000 0.081 0.000 1.009 235 F HN 0.176 nan 8.300 nan 0.000 0.485 236 C N -0.115 119.305 119.300 0.200 0.000 2.453 236 C HA -0.160 4.300 4.460 0.000 0.000 0.277 236 C C 2.538 177.563 174.990 0.058 0.000 1.262 236 C CA 0.803 59.873 59.018 0.087 0.000 1.718 236 C CB -0.940 26.808 27.740 0.014 0.000 2.031 236 C HN 0.407 nan 8.230 nan 0.000 0.480 237 D N 0.752 121.189 120.400 0.062 0.000 2.104 237 D HA -0.083 4.557 4.640 0.000 0.000 0.194 237 D C 2.320 178.650 176.300 0.049 0.000 0.994 237 D CA 1.917 55.949 54.000 0.053 0.000 0.830 237 D CB -0.935 39.905 40.800 0.066 0.000 0.959 237 D HN 0.561 nan 8.370 nan 0.000 0.452 238 G N 0.709 109.550 108.800 0.068 0.000 2.442 238 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 238 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 238 G C 1.637 176.534 174.900 -0.005 0.000 1.141 238 G CA 0.223 45.341 45.100 0.029 0.000 0.763 238 G HN 0.269 nan 8.290 nan 0.000 0.554 239 L N -0.054 121.172 121.223 0.005 0.000 2.599 239 L HA 0.155 4.496 4.340 0.000 0.000 0.230 239 L C 0.946 177.814 176.870 -0.002 0.000 1.141 239 L CA -0.111 54.722 54.840 -0.011 0.000 0.877 239 L CB -0.206 41.852 42.059 -0.001 0.000 1.009 239 L HN 0.179 nan 8.230 nan 0.000 0.447 240 N N 0.736 119.440 118.700 0.007 0.000 2.747 240 N HA -0.169 4.571 4.740 0.000 0.000 0.249 240 N C -0.222 175.293 175.510 0.008 0.000 1.107 240 N CA 0.566 53.620 53.050 0.007 0.000 0.707 240 N CB -1.061 37.425 38.487 -0.001 0.000 1.054 240 N HN 0.275 nan 8.380 nan 0.000 0.555 241 L N 1.205 122.435 121.223 0.012 0.000 2.397 241 L HA 0.347 4.687 4.340 0.000 0.000 0.271 241 L C -1.210 175.662 176.870 0.005 0.000 1.148 241 L CA -1.221 53.624 54.840 0.009 0.000 0.825 241 L CB 0.128 42.195 42.059 0.013 0.000 1.117 241 L HN -0.030 nan 8.230 nan 0.000 0.456 242 P HA 0.110 nan 4.420 nan 0.000 0.272 242 P C 0.413 177.711 177.300 -0.004 0.000 1.240 242 P CA -0.401 62.701 63.100 0.002 0.000 0.791 242 P CB 0.579 32.281 31.700 0.003 0.000 0.978 243 T N -0.055 114.500 114.554 0.001 0.000 2.746 243 T HA -0.146 4.204 4.350 0.000 0.000 0.267 243 T C 1.568 176.261 174.700 -0.013 0.000 1.039 243 T CA 1.677 63.776 62.100 -0.002 0.000 1.142 243 T CB -0.737 68.142 68.868 0.018 0.000 0.866 243 T HN 0.422 nan 8.240 nan 0.000 0.444 244 N N 1.287 119.982 118.700 -0.009 0.000 2.049 244 N HA -0.120 4.620 4.740 0.000 0.000 0.198 244 N C 2.087 177.576 175.510 -0.036 0.000 1.030 244 N CA 1.770 54.810 53.050 -0.017 0.000 0.870 244 N CB -0.562 37.919 38.487 -0.011 0.000 1.045 244 N HN 0.309 nan 8.380 nan 0.000 0.434 245 S N -0.036 115.644 115.700 -0.033 0.000 2.371 245 S HA -0.041 4.429 4.470 0.000 0.000 0.224 245 S C 1.754 176.312 174.600 -0.069 0.000 1.029 245 S CA 0.672 58.845 58.200 -0.045 0.000 0.978 245 S CB -0.044 63.146 63.200 -0.017 0.000 0.833 245 S HN 0.355 nan 8.310 nan 0.000 0.466 246 K N 1.447 121.808 120.400 -0.064 0.000 2.057 246 K HA -0.038 4.282 4.320 0.000 0.000 0.206 246 K C 2.102 178.624 176.600 -0.131 0.000 1.050 246 K CA 1.373 57.598 56.287 -0.102 0.000 0.935 246 K CB -0.211 32.218 32.500 -0.119 0.000 0.715 246 K HN 0.238 nan 8.250 nan 0.000 0.439 247 S N 0.770 116.414 115.700 -0.093 0.000 2.382 247 S HA -0.127 4.343 4.470 0.000 0.000 0.228 247 S C 2.024 176.569 174.600 -0.091 0.000 1.027 247 S CA 1.123 59.282 58.200 -0.068 0.000 0.991 247 S CB -0.203 62.984 63.200 -0.021 0.000 0.823 247 S HN 0.498 nan 8.310 nan 0.000 0.469 248 A N 2.112 124.860 122.820 -0.120 0.000 1.877 248 A HA -0.061 4.259 4.320 0.000 0.000 0.216 248 A C 2.026 179.446 177.584 -0.273 0.000 1.186 248 A CA 1.175 53.100 52.037 -0.187 0.000 0.620 248 A CB -0.639 18.237 19.000 -0.206 0.000 0.822 248 A HN 0.398 nan 8.150 nan 0.000 0.443 249 I N 0.019 120.437 120.570 -0.255 0.000 2.226 249 I HA -0.244 3.926 4.170 0.000 0.000 0.245 249 I C 2.451 178.480 176.117 -0.148 0.000 1.100 249 I CA 1.393 62.550 61.300 -0.239 0.000 1.374 249 I CB -1.214 36.719 38.000 -0.111 0.000 1.057 249 I HN 0.316 nan 8.210 nan 0.000 0.413 250 I N 0.340 120.836 120.570 -0.124 0.000 2.163 250 I HA -0.324 3.846 4.170 0.000 0.000 0.243 250 I C 2.866 178.965 176.117 -0.028 0.000 1.085 250 I CA 1.311 62.569 61.300 -0.069 0.000 1.347 250 I CB -0.470 37.487 38.000 -0.073 0.000 1.044 250 I HN 0.203 nan 8.210 nan 0.000 0.408 251 R N 1.195 121.663 120.500 -0.054 0.000 2.096 251 R HA -0.210 4.130 4.340 0.000 0.000 0.240 251 R C 2.128 178.384 176.300 -0.074 0.000 1.139 251 R CA 2.013 58.085 56.100 -0.048 0.000 0.952 251 R CB -0.299 29.956 30.300 -0.074 0.000 0.854 251 R HN 0.452 nan 8.270 nan 0.000 0.436 252 N N -0.511 118.107 118.700 -0.137 0.000 2.120 252 N HA -0.123 4.617 4.740 0.000 0.000 0.188 252 N C 1.780 177.227 175.510 -0.106 0.000 1.024 252 N CA 1.397 54.367 53.050 -0.134 0.000 0.852 252 N CB -0.311 38.043 38.487 -0.222 0.000 1.003 252 N HN 0.412 nan 8.380 nan 0.000 0.424 253 G N 1.675 110.444 108.800 -0.053 0.000 2.440 253 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 253 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 253 G C 1.658 176.585 174.900 0.046 0.000 1.154 253 G CA 0.372 45.488 45.100 0.027 0.000 0.767 253 G HN 0.217 nan 8.290 nan 0.000 0.552 254 I N 0.960 121.549 120.570 0.032 0.000 2.202 254 I HA -0.154 4.016 4.170 0.000 0.000 0.242 254 I C 2.462 178.564 176.117 -0.025 0.000 1.091 254 I CA 0.847 62.172 61.300 0.042 0.000 1.368 254 I CB -0.177 37.865 38.000 0.070 0.000 1.058 254 I HN 0.061 nan 8.210 nan 0.000 0.410 255 N N 0.708 119.371 118.700 -0.061 0.000 2.188 255 N HA -0.164 4.576 4.740 0.000 0.000 0.184 255 N C 1.689 177.115 175.510 -0.141 0.000 1.018 255 N CA 1.200 54.192 53.050 -0.096 0.000 0.858 255 N CB -0.233 38.198 38.487 -0.093 0.000 0.989 255 N HN 0.461 nan 8.380 nan 0.000 0.426 256 E N 0.363 120.438 120.200 -0.208 0.000 2.208 256 E HA -0.052 4.298 4.350 0.000 0.000 0.193 256 E C 1.870 178.533 176.600 0.105 0.000 0.988 256 E CA 0.286 56.514 56.400 -0.287 0.000 0.828 256 E CB -0.009 29.174 29.700 -0.861 0.000 0.763 256 E HN 0.301 nan 8.360 nan 0.000 0.478 257 M N 0.626 120.316 119.600 0.150 0.000 2.117 257 M HA -0.175 4.305 4.480 0.000 0.000 0.262 257 M C 2.113 178.366 176.300 -0.078 0.000 1.065 257 M CA 1.466 56.904 55.300 0.231 0.000 1.114 257 M CB -0.045 32.626 32.600 0.119 0.000 1.361 257 M HN 0.112 nan 8.290 nan 0.000 0.408 258 I N 0.170 120.536 120.570 -0.340 0.000 2.179 258 I HA -0.324 3.846 4.170 0.000 0.000 0.242 258 I C 2.297 178.287 176.117 -0.211 0.000 1.088 258 I CA 0.870 61.750 61.300 -0.701 0.000 1.357 258 I CB -0.446 37.334 38.000 -0.367 0.000 1.051 258 I HN 0.318 nan 8.210 nan 0.000 0.409 259 L N 0.333 121.556 121.223 0.001 0.000 2.046 259 L HA -0.228 4.112 4.340 0.000 0.000 0.208 259 L C 2.300 179.433 176.870 0.439 0.000 1.077 259 L CA 1.738 56.648 54.840 0.118 0.000 0.747 259 L CB -0.829 41.159 42.059 -0.117 0.000 0.896 259 L HN 0.176 nan 8.230 nan 0.000 0.432 260 F N 0.284 120.568 119.950 0.556 0.000 2.126 260 F HA -0.122 4.405 4.527 0.000 0.000 0.299 260 F C 2.138 178.284 175.800 0.577 0.000 1.096 260 F CA 1.789 60.189 58.000 0.667 0.000 1.255 260 F CB -0.891 38.403 39.000 0.490 0.000 0.997 260 F HN 0.137 nan 8.300 nan 0.000 0.479 261 G N 0.064 109.101 108.800 0.396 0.000 2.421 261 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 261 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 261 G C 1.751 176.873 174.900 0.370 0.000 1.171 261 G CA 0.834 46.183 45.100 0.415 0.000 0.775 261 G HN 0.338 nan 8.290 nan 0.000 0.543 262 K N -0.094 120.478 120.400 0.286 0.000 2.009 262 K HA -0.044 4.277 4.320 0.000 0.000 0.210 262 K C 2.617 179.271 176.600 0.089 0.000 1.049 262 K CA 1.281 57.684 56.287 0.194 0.000 0.929 262 K CB -0.414 32.173 32.500 0.145 0.000 0.714 262 K HN 0.206 nan 8.250 nan 0.000 0.440 263 V N 0.516 120.457 119.914 0.045 0.000 2.244 263 V HA -0.213 3.907 4.120 0.000 0.000 0.244 263 V C 1.946 177.810 176.094 -0.382 0.000 1.042 263 V CA 1.822 63.999 62.300 -0.206 0.000 1.006 263 V CB -0.429 31.211 31.823 -0.304 0.000 0.641 263 V HN 0.180 nan 8.190 nan 0.000 0.446 264 F N -1.904 117.922 119.950 -0.206 0.000 2.619 264 F HA 0.234 4.762 4.527 0.000 0.000 0.293 264 F C 1.416 176.855 175.800 -0.602 0.000 1.119 264 F CA 0.579 58.306 58.000 -0.454 0.000 1.445 264 F CB 0.025 38.554 39.000 -0.784 0.000 1.119 264 F HN 0.083 nan 8.300 nan 0.000 0.573 265 F N -0.182 119.763 119.950 -0.008 0.000 2.764 265 F HA 0.216 4.743 4.527 0.000 0.000 0.310 265 F C 0.667 176.487 175.800 0.033 0.000 1.124 265 F CA -0.578 57.437 58.000 0.024 0.000 1.252 265 F CB -0.014 39.020 39.000 0.055 0.000 1.010 265 F HN -0.191 nan 8.300 nan 0.000 0.518 266 Q N -0.054 119.811 119.800 0.107 0.000 2.217 266 Q HA -0.268 4.072 4.340 0.000 0.000 0.170 266 Q C -0.162 175.898 176.000 0.099 0.000 0.597 266 Q CA 1.780 57.623 55.803 0.066 0.000 1.426 266 Q CB -1.822 26.943 28.738 0.046 0.000 1.504 266 Q HN 0.702 nan 8.270 nan 0.000 0.860 267 K N -1.889 118.610 120.400 0.165 0.000 2.578 267 K HA 0.699 5.019 4.320 0.000 0.000 0.269 267 K C -1.395 175.360 176.600 0.257 0.000 0.941 267 K CA -0.884 55.499 56.287 0.159 0.000 0.847 267 K CB 1.465 34.022 32.500 0.094 0.000 1.397 267 K HN -0.065 nan 8.250 nan 0.000 0.422 268 F N 2.092 122.088 119.950 0.076 0.000 2.915 268 F HA 0.278 4.805 4.527 0.000 0.000 0.350 268 F C -1.265 174.570 175.800 0.058 0.000 1.248 268 F CA -0.605 57.440 58.000 0.075 0.000 1.084 268 F CB 1.613 40.674 39.000 0.102 0.000 1.391 268 F HN 0.767 nan 8.300 nan 0.000 0.548 269 N N 3.856 122.451 118.700 -0.176 0.000 2.416 269 N HA 0.060 4.800 4.740 0.000 0.000 0.265 269 N C 0.845 176.350 175.510 -0.010 0.000 1.195 269 N CA 0.439 53.442 53.050 -0.077 0.000 0.943 269 N CB 0.965 39.376 38.487 -0.127 0.000 1.115 269 N HN 0.643 nan 8.380 nan 0.000 0.481 270 E N 2.253 122.561 120.200 0.181 0.000 2.204 270 E HA -0.107 4.243 4.350 0.000 0.000 0.194 270 E C 0.925 177.611 176.600 0.143 0.000 0.989 270 E CA 0.828 57.380 56.400 0.253 0.000 0.824 270 E CB 0.018 29.826 29.700 0.180 0.000 0.756 270 E HN 0.575 nan 8.360 nan 0.000 0.477 271 N N 0.452 119.192 118.700 0.066 0.000 2.348 271 N HA -0.134 4.606 4.740 0.000 0.000 0.185 271 N C 1.223 176.753 175.510 0.033 0.000 1.019 271 N CA 0.713 53.786 53.050 0.040 0.000 0.880 271 N CB -0.068 38.430 38.487 0.018 0.000 0.965 271 N HN 0.197 nan 8.380 nan 0.000 0.437 272 I N 0.542 121.112 120.570 0.001 0.000 2.567 272 I HA -0.149 4.021 4.170 0.000 0.000 0.257 272 I C 1.904 178.065 176.117 0.074 0.000 1.184 272 I CA 0.551 61.842 61.300 -0.017 0.000 1.451 272 I CB -0.919 36.988 38.000 -0.156 0.000 1.089 272 I HN 0.154 nan 8.210 nan 0.000 0.441 273 L N 0.051 121.364 121.223 0.150 0.000 2.265 273 L HA -0.152 4.188 4.340 0.000 0.000 0.215 273 L C 2.309 179.282 176.870 0.171 0.000 1.117 273 L CA 0.870 55.827 54.840 0.195 0.000 0.782 273 L CB -0.319 41.868 42.059 0.214 0.000 0.914 273 L HN 0.212 nan 8.230 nan 0.000 0.441 274 L N -1.182 120.106 121.223 0.107 0.000 2.478 274 L HA -0.029 4.312 4.340 0.000 0.000 0.223 274 L C 0.989 177.914 176.870 0.091 0.000 1.140 274 L CA 0.014 54.908 54.840 0.089 0.000 0.842 274 L CB -0.227 41.860 42.059 0.047 0.000 0.953 274 L HN 0.142 nan 8.230 nan 0.000 0.452 275 E N -0.709 119.536 120.200 0.075 0.000 2.312 275 E HA 0.066 4.416 4.350 0.000 0.000 0.259 275 E C 1.109 177.736 176.600 0.045 0.000 1.122 275 E CA 0.125 56.551 56.400 0.045 0.000 0.922 275 E CB 1.455 31.164 29.700 0.015 0.000 1.109 275 E HN -0.134 nan 8.360 nan 0.000 0.442 276 S N 0.178 115.878 115.700 0.001 0.000 2.399 276 S HA -0.171 4.299 4.470 0.000 0.000 0.231 276 S C 1.979 176.553 174.600 -0.043 0.000 1.022 276 S CA 1.524 59.704 58.200 -0.034 0.000 0.983 276 S CB -0.519 62.631 63.200 -0.083 0.000 0.803 276 S HN 0.723 nan 8.310 nan 0.000 0.480 277 C N 0.415 119.697 119.300 -0.031 0.000 2.456 277 C HA 0.434 4.894 4.460 0.000 0.000 0.279 277 C C 2.062 177.059 174.990 0.011 0.000 1.427 277 C CA -0.264 58.737 59.018 -0.028 0.000 1.778 277 C CB -1.820 25.904 27.740 -0.027 0.000 1.842 277 C HN 0.528 nan 8.230 nan 0.000 0.531 278 G N -0.083 108.749 108.800 0.053 0.000 3.348 278 G HA2 0.256 4.216 3.960 0.000 0.000 0.180 278 G HA3 0.256 4.216 3.960 0.000 0.000 0.180 278 G C 0.792 175.764 174.900 0.120 0.000 1.915 278 G CA 0.356 45.529 45.100 0.122 0.000 0.937 278 G HN 0.302 nan 8.290 nan 0.000 0.564 279 F N 2.346 122.327 119.950 0.051 0.000 2.087 279 F HA -0.152 4.375 4.527 0.000 0.000 0.299 279 F C 2.716 178.527 175.800 0.019 0.000 1.100 279 F CA 2.061 60.089 58.000 0.047 0.000 1.226 279 F CB -0.526 38.502 39.000 0.047 0.000 0.983 279 F HN 0.228 nan 8.300 nan 0.000 0.479 280 A N -0.316 122.324 122.820 -0.300 0.000 1.877 280 A HA -0.245 4.075 4.320 0.000 0.000 0.216 280 A C 2.020 179.394 177.584 -0.350 0.000 1.186 280 A CA 2.018 53.813 52.037 -0.404 0.000 0.620 280 A CB -1.268 17.645 19.000 -0.146 0.000 0.822 280 A HN 0.495 nan 8.150 nan 0.000 0.443 281 D N -0.350 119.922 120.400 -0.213 0.000 2.219 281 D HA -0.062 4.578 4.640 0.000 0.000 0.205 281 D C 1.707 177.899 176.300 -0.181 0.000 0.970 281 D CA 0.850 54.741 54.000 -0.182 0.000 0.851 281 D CB -0.217 40.510 40.800 -0.122 0.000 0.943 281 D HN 0.508 nan 8.370 nan 0.000 0.488 282 I N 0.873 121.343 120.570 -0.165 0.000 2.202 282 I HA -0.219 3.951 4.170 0.000 0.000 0.242 282 I C 2.486 178.514 176.117 -0.148 0.000 1.091 282 I CA 0.916 62.170 61.300 -0.076 0.000 1.368 282 I CB -0.347 37.669 38.000 0.027 0.000 1.058 282 I HN 0.119 nan 8.210 nan 0.000 0.410 283 I N -1.828 118.498 120.570 -0.406 0.000 2.439 283 I HA -0.163 4.007 4.170 0.000 0.000 0.251 283 I C 2.314 177.970 176.117 -0.769 0.000 1.139 283 I CA 1.396 62.261 61.300 -0.725 0.000 1.438 283 I CB -0.964 36.644 38.000 -0.654 0.000 1.085 283 I HN 0.041 nan 8.210 nan 0.000 0.427 284 T N 0.852 115.123 114.554 -0.471 0.000 2.788 284 T HA -0.094 4.256 4.350 0.000 0.000 0.268 284 T C 2.088 176.611 174.700 -0.295 0.000 1.044 284 T CA 1.851 63.742 62.100 -0.347 0.000 1.139 284 T CB -0.208 68.508 68.868 -0.253 0.000 0.867 284 T HN 0.425 nan 8.240 nan 0.000 0.454 285 S N 1.377 116.931 115.700 -0.243 0.000 2.406 285 S HA 0.011 4.481 4.470 0.000 0.000 0.228 285 S C 1.670 176.243 174.600 -0.046 0.000 1.020 285 S CA 0.883 59.007 58.200 -0.127 0.000 0.965 285 S CB -0.289 62.867 63.200 -0.072 0.000 0.798 285 S HN 0.762 nan 8.310 nan 0.000 0.488 286 F N 0.645 120.554 119.950 -0.068 0.000 2.619 286 F HA 0.405 4.932 4.527 0.000 0.000 0.293 286 F C 1.167 176.948 175.800 -0.031 0.000 1.119 286 F CA 0.236 58.211 58.000 -0.042 0.000 1.445 286 F CB -0.564 38.417 39.000 -0.032 0.000 1.119 286 F HN -0.009 nan 8.300 nan 0.000 0.573 287 L N 0.717 121.693 121.223 -0.412 0.000 2.612 287 L HA 0.504 4.844 4.340 0.000 0.000 0.230 287 L C 0.655 177.454 176.870 -0.119 0.000 1.140 287 L CA 0.159 54.853 54.840 -0.243 0.000 0.896 287 L CB -0.646 41.172 42.059 -0.400 0.000 1.065 287 L HN 0.349 nan 8.230 nan 0.000 0.447 288 A N -1.269 121.496 122.820 -0.091 0.000 2.588 288 A HA 0.786 5.106 4.320 0.000 0.000 0.290 288 A C 0.105 177.671 177.584 -0.031 0.000 1.136 288 A CA -0.005 51.996 52.037 -0.061 0.000 0.681 288 A CB 0.711 19.656 19.000 -0.092 0.000 1.282 288 A HN 0.198 nan 8.150 nan 0.000 0.421 289 G N -0.284 108.501 108.800 -0.024 0.000 2.642 289 G HA2 -0.086 3.874 3.960 0.000 0.000 0.231 289 G HA3 -0.086 3.874 3.960 0.000 0.000 0.231 289 G C -0.010 174.898 174.900 0.013 0.000 1.338 289 G CA 0.219 45.313 45.100 -0.010 0.000 0.883 289 G HN 1.013 nan 8.290 nan 0.000 0.570 290 R N 0.281 120.795 120.500 0.023 0.000 2.508 290 R HA 0.164 4.504 4.340 0.000 0.000 0.300 290 R C 1.766 178.101 176.300 0.058 0.000 0.970 290 R CA 0.584 56.709 56.100 0.041 0.000 1.102 290 R CB -0.251 30.074 30.300 0.041 0.000 1.246 290 R HN 0.610 nan 8.270 nan 0.000 0.539 291 N N 0.842 119.570 118.700 0.047 0.000 2.300 291 N HA -0.040 4.700 4.740 0.000 0.000 0.179 291 N C 1.733 177.289 175.510 0.077 0.000 1.016 291 N CA 0.922 54.002 53.050 0.051 0.000 0.876 291 N CB 0.124 38.617 38.487 0.011 0.000 0.979 291 N HN 0.075 nan 8.380 nan 0.000 0.432 292 A N 1.722 124.592 122.820 0.083 0.000 1.897 292 A HA -0.116 4.204 4.320 0.000 0.000 0.215 292 A C 2.052 179.713 177.584 0.128 0.000 1.181 292 A CA 1.095 53.195 52.037 0.106 0.000 0.620 292 A CB -0.419 18.658 19.000 0.128 0.000 0.821 292 A HN 0.145 nan 8.150 nan 0.000 0.443 293 K N -0.504 119.961 120.400 0.109 0.000 2.103 293 K HA -0.215 4.105 4.320 0.000 0.000 0.207 293 K C 2.105 178.781 176.600 0.127 0.000 1.048 293 K CA 1.640 57.989 56.287 0.103 0.000 0.930 293 K CB -0.468 32.078 32.500 0.077 0.000 0.716 293 K HN 0.539 nan 8.250 nan 0.000 0.444 294 C N 0.373 119.764 119.300 0.151 0.000 2.453 294 C HA -0.024 4.437 4.460 0.000 0.000 0.277 294 C C 2.706 177.880 174.990 0.307 0.000 1.262 294 C CA 1.427 60.568 59.018 0.204 0.000 1.718 294 C CB -0.846 27.023 27.740 0.216 0.000 2.031 294 C HN 0.525 nan 8.230 nan 0.000 0.480 295 S N 0.643 116.566 115.700 0.371 0.000 2.402 295 S HA -0.019 4.451 4.470 0.000 0.000 0.229 295 S C 2.122 177.020 174.600 0.496 0.000 1.021 295 S CA 1.184 59.717 58.200 0.554 0.000 0.974 295 S CB -0.438 62.986 63.200 0.373 0.000 0.800 295 S HN 0.806 nan 8.310 nan 0.000 0.484 296 A N 1.465 124.467 122.820 0.303 0.000 1.877 296 A HA -0.116 4.204 4.320 0.000 0.000 0.216 296 A C 2.053 179.699 177.584 0.103 0.000 1.186 296 A CA 1.694 53.852 52.037 0.201 0.000 0.620 296 A CB -0.572 18.509 19.000 0.134 0.000 0.822 296 A HN 0.391 nan 8.150 nan 0.000 0.443 297 E N -1.029 119.224 120.200 0.088 0.000 2.150 297 E HA -0.098 4.252 4.350 0.000 0.000 0.193 297 E C 1.543 178.102 176.600 -0.067 0.000 0.985 297 E CA 0.889 57.294 56.400 0.009 0.000 0.814 297 E CB -0.415 29.298 29.700 0.023 0.000 0.752 297 E HN 0.598 nan 8.360 nan 0.000 0.466 298 F N 0.253 120.070 119.950 -0.221 0.000 2.102 298 F HA -0.139 4.388 4.527 0.000 0.000 0.298 298 F C 2.074 177.620 175.800 -0.423 0.000 1.105 298 F CA 1.519 59.236 58.000 -0.470 0.000 1.239 298 F CB -0.208 38.216 39.000 -0.960 0.000 0.991 298 F HN 0.086 nan 8.300 nan 0.000 0.474 299 I N -0.063 120.361 120.570 -0.243 0.000 2.546 299 I HA -0.228 3.943 4.170 0.000 0.000 0.255 299 I C 2.098 178.005 176.117 -0.350 0.000 1.163 299 I CA 1.157 62.200 61.300 -0.427 0.000 1.457 299 I CB -0.300 37.393 38.000 -0.510 0.000 1.092 299 I HN 0.100 nan 8.210 nan 0.000 0.434 300 K N 0.047 120.301 120.400 -0.243 0.000 2.057 300 K HA -0.076 4.244 4.320 0.000 0.000 0.206 300 K C 2.007 178.463 176.600 -0.241 0.000 1.050 300 K CA 1.653 57.824 56.287 -0.193 0.000 0.935 300 K CB -0.020 32.408 32.500 -0.120 0.000 0.715 300 K HN 0.227 nan 8.250 nan 0.000 0.439 301 S N 0.091 115.600 115.700 -0.317 0.000 2.489 301 S HA -0.088 4.382 4.470 0.000 0.000 0.228 301 S C 1.020 175.369 174.600 -0.418 0.000 0.995 301 S CA 1.070 59.068 58.200 -0.336 0.000 0.934 301 S CB -0.356 62.636 63.200 -0.348 0.000 0.771 301 S HN 0.595 nan 8.310 nan 0.000 0.522 302 T N 0.124 114.340 114.554 -0.563 0.000 13.942 302 T HA -0.223 4.127 4.350 0.000 0.000 0.419 302 T C -1.925 172.418 174.700 -0.594 0.000 1.441 302 T CA 1.380 63.160 62.100 -0.532 0.000 2.339 302 T CB -2.823 65.860 68.868 -0.308 0.000 2.771 302 T HN 0.419 nan 8.240 nan 0.000 0.378 303 P HA 0.419 nan 4.420 nan 0.000 0.275 303 P C 0.911 178.067 177.300 -0.241 0.000 1.310 303 P CA 0.350 63.276 63.100 -0.289 0.000 0.904 303 P CB 0.015 31.619 31.700 -0.161 0.000 1.381 304 K N 0.397 120.647 120.400 -0.250 0.000 2.209 304 K HA -0.013 4.307 4.320 0.000 0.000 0.204 304 K C 0.634 177.132 176.600 -0.169 0.000 1.048 304 K CA 1.016 57.196 56.287 -0.178 0.000 0.940 304 K CB -0.026 32.377 32.500 -0.163 0.000 0.729 304 K HN 0.216 nan 8.250 nan 0.000 0.451 305 K N 0.854 121.109 120.400 -0.242 0.000 2.378 305 K HA 0.161 4.481 4.320 0.000 0.000 0.252 305 K C -0.484 176.009 176.600 -0.178 0.000 0.931 305 K CA -0.574 55.605 56.287 -0.180 0.000 0.794 305 K CB 2.185 34.580 32.500 -0.175 0.000 1.181 305 K HN -0.019 nan 8.250 nan 0.000 0.425 306 T N -2.153 112.380 114.554 -0.034 0.000 2.847 306 T HA 0.166 4.516 4.350 0.000 0.000 0.279 306 T C 0.902 175.684 174.700 0.136 0.000 0.984 306 T CA -0.512 61.639 62.100 0.084 0.000 0.988 306 T CB 0.561 69.507 68.868 0.129 0.000 1.040 306 T HN 0.662 nan 8.240 nan 0.000 0.528 307 W N 0.100 121.549 121.300 0.248 0.000 2.358 307 W HA 0.003 4.663 4.660 0.000 0.000 0.303 307 W C 2.702 179.280 176.519 0.098 0.000 1.208 307 W CA 1.119 58.550 57.345 0.143 0.000 1.274 307 W CB -0.162 29.307 29.460 0.016 0.000 1.138 307 W HN 0.918 nan 8.180 nan 0.000 0.515 308 E N 0.766 121.153 120.200 0.313 0.000 2.085 308 E HA -0.311 4.039 4.350 0.000 0.000 0.194 308 E C 2.009 178.692 176.600 0.139 0.000 0.994 308 E CA 1.688 58.202 56.400 0.190 0.000 0.801 308 E CB -0.228 29.558 29.700 0.144 0.000 0.743 308 E HN 0.394 nan 8.360 nan 0.000 0.453 309 E N 0.103 120.374 120.200 0.118 0.000 2.077 309 E HA -0.188 4.162 4.350 0.000 0.000 0.193 309 E C 2.219 178.865 176.600 0.077 0.000 0.989 309 E CA 0.948 57.392 56.400 0.074 0.000 0.800 309 E CB -0.013 29.712 29.700 0.041 0.000 0.746 309 E HN 0.312 nan 8.360 nan 0.000 0.452 310 L N 0.441 121.727 121.223 0.105 0.000 2.240 310 L HA -0.080 4.260 4.340 0.000 0.000 0.211 310 L C 2.289 179.240 176.870 0.134 0.000 1.106 310 L CA 0.761 55.666 54.840 0.108 0.000 0.793 310 L CB -0.182 41.950 42.059 0.121 0.000 0.927 310 L HN 0.111 nan 8.230 nan 0.000 0.446 311 E N 0.141 120.437 120.200 0.160 0.000 2.051 311 E HA -0.185 4.166 4.350 0.000 0.000 0.192 311 E C 1.889 178.542 176.600 0.088 0.000 0.991 311 E CA 1.140 57.619 56.400 0.131 0.000 0.799 311 E CB 0.002 29.781 29.700 0.130 0.000 0.748 311 E HN 0.462 nan 8.360 nan 0.000 0.449 312 N N 0.585 119.332 118.700 0.077 0.000 2.039 312 N HA -0.191 4.549 4.740 0.000 0.000 0.193 312 N C 2.080 177.619 175.510 0.049 0.000 1.044 312 N CA 1.831 54.914 53.050 0.056 0.000 0.847 312 N CB -0.749 37.767 38.487 0.049 0.000 1.030 312 N HN 0.341 nan 8.380 nan 0.000 0.422 313 E N 1.354 121.583 120.200 0.049 0.000 2.118 313 E HA -0.108 4.242 4.350 0.000 0.000 0.195 313 E C 1.915 178.539 176.600 0.041 0.000 0.992 313 E CA 1.255 57.678 56.400 0.038 0.000 0.804 313 E CB -0.352 29.367 29.700 0.032 0.000 0.741 313 E HN 0.213 nan 8.360 nan 0.000 0.458 314 I N -0.957 119.646 120.570 0.055 0.000 3.136 314 I HA 0.144 4.314 4.170 0.000 0.000 0.262 314 I C 2.179 178.329 176.117 0.054 0.000 1.132 314 I CA 0.447 61.781 61.300 0.057 0.000 1.450 314 I CB -0.418 37.627 38.000 0.076 0.000 1.315 314 I HN 0.203 nan 8.210 nan 0.000 0.460 315 L N 1.537 122.797 121.223 0.061 0.000 2.653 315 L HA 0.167 4.507 4.340 0.000 0.000 0.232 315 L C 1.160 178.057 176.870 0.045 0.000 1.169 315 L CA 0.226 55.098 54.840 0.052 0.000 0.951 315 L CB -0.856 41.237 42.059 0.057 0.000 1.181 315 L HN 0.391 nan 8.230 nan 0.000 0.460 316 K N 0.239 120.664 120.400 0.041 0.000 3.071 316 K HA -0.153 4.167 4.320 0.000 0.000 0.265 316 K C 1.117 177.740 176.600 0.038 0.000 1.060 316 K CA 1.297 57.605 56.287 0.035 0.000 0.767 316 K CB -2.712 29.806 32.500 0.030 0.000 1.241 316 K HN 0.883 nan 8.250 nan 0.000 0.486 317 G N -2.155 106.671 108.800 0.044 0.000 2.213 317 G HA2 -0.203 3.757 3.960 0.000 0.000 0.236 317 G HA3 -0.203 3.757 3.960 0.000 0.000 0.236 317 G C 0.116 175.043 174.900 0.045 0.000 0.991 317 G CA 0.381 45.508 45.100 0.045 0.000 0.629 317 G HN 1.213 nan 8.290 nan 0.000 0.517 318 Q N 0.930 120.756 119.800 0.044 0.000 2.327 318 Q HA 0.352 4.692 4.340 0.000 0.000 0.254 318 Q C 0.379 176.394 176.000 0.026 0.000 0.952 318 Q CA 0.026 55.849 55.803 0.033 0.000 0.884 318 Q CB 0.921 29.677 28.738 0.031 0.000 1.224 318 Q HN 0.260 nan 8.270 nan 0.000 0.422 319 K N 1.675 122.075 120.400 0.001 0.000 2.326 319 K HA 0.151 4.471 4.320 0.000 0.000 0.275 319 K C -0.095 176.486 176.600 -0.032 0.000 1.018 319 K CA -0.642 55.637 56.287 -0.013 0.000 0.962 319 K CB 0.506 32.979 32.500 -0.046 0.000 0.953 319 K HN 0.369 nan 8.250 nan 0.000 0.475 320 L N 3.508 124.709 121.223 -0.038 0.000 2.315 320 L HA 0.020 4.360 4.340 0.000 0.000 0.283 320 L C 1.418 178.210 176.870 -0.130 0.000 1.089 320 L CA 0.410 55.204 54.840 -0.077 0.000 0.833 320 L CB 0.956 42.958 42.059 -0.096 0.000 1.170 320 L HN 0.550 nan 8.230 nan 0.000 0.442 321 Q N 3.645 123.378 119.800 -0.113 0.000 2.170 321 Q HA -0.063 4.277 4.340 0.000 0.000 0.203 321 Q C 1.723 177.653 176.000 -0.117 0.000 0.976 321 Q CA 1.991 57.726 55.803 -0.113 0.000 0.858 321 Q CB -0.140 28.537 28.738 -0.100 0.000 0.907 321 Q HN 0.925 nan 8.270 nan 0.000 0.433 322 G N -0.674 108.028 108.800 -0.164 0.000 2.421 322 G HA2 -0.293 3.667 3.960 0.000 0.000 0.216 322 G HA3 -0.293 3.667 3.960 0.000 0.000 0.216 322 G C 1.501 176.238 174.900 -0.272 0.000 1.171 322 G CA 1.475 46.449 45.100 -0.211 0.000 0.775 322 G HN 0.573 nan 8.290 nan 0.000 0.543 323 T N -0.295 114.017 114.554 -0.402 0.000 2.746 323 T HA -0.116 4.234 4.350 0.000 0.000 0.267 323 T C 2.308 176.952 174.700 -0.094 0.000 1.039 323 T CA 1.520 63.367 62.100 -0.421 0.000 1.142 323 T CB -0.568 67.829 68.868 -0.785 0.000 0.866 323 T HN 0.029 nan 8.240 nan 0.000 0.444 324 V N 2.166 122.027 119.914 -0.089 0.000 2.270 324 V HA -0.176 3.944 4.120 0.000 0.000 0.245 324 V C 3.085 179.306 176.094 0.213 0.000 1.043 324 V CA 2.307 64.635 62.300 0.047 0.000 1.014 324 V CB -1.478 30.374 31.823 0.049 0.000 0.645 324 V HN 0.577 nan 8.190 nan 0.000 0.447 325 T N 0.848 115.509 114.554 0.180 0.000 2.720 325 T HA -0.233 4.118 4.350 0.000 0.000 0.268 325 T C 1.911 176.537 174.700 -0.123 0.000 1.037 325 T CA 1.923 64.103 62.100 0.134 0.000 1.144 325 T CB -0.428 68.460 68.868 0.034 0.000 0.864 325 T HN 0.294 nan 8.240 nan 0.000 0.444 326 L N 1.428 122.572 121.223 -0.133 0.000 2.046 326 L HA 0.008 4.348 4.340 0.000 0.000 0.208 326 L C 2.360 179.242 176.870 0.020 0.000 1.077 326 L CA 1.831 56.587 54.840 -0.139 0.000 0.747 326 L CB -0.603 41.418 42.059 -0.062 0.000 0.896 326 L HN 0.101 nan 8.230 nan 0.000 0.432 327 K N -1.578 118.829 120.400 0.012 0.000 2.032 327 K HA -0.243 4.077 4.320 0.000 0.000 0.209 327 K C 2.134 178.593 176.600 -0.234 0.000 1.048 327 K CA 2.184 58.377 56.287 -0.156 0.000 0.927 327 K CB -0.366 31.806 32.500 -0.548 0.000 0.712 327 K HN 0.389 nan 8.250 nan 0.000 0.441 328 Y N 0.005 120.238 120.300 -0.111 0.000 2.337 328 Y HA -0.113 4.437 4.550 0.000 0.000 0.293 328 Y C 2.203 177.957 175.900 -0.243 0.000 1.123 328 Y CA 0.506 58.507 58.100 -0.165 0.000 1.201 328 Y CB -0.145 38.191 38.460 -0.207 0.000 1.011 328 Y HN -0.153 nan 8.280 nan 0.000 0.545 329 V N -0.752 119.004 119.914 -0.262 0.000 2.295 329 V HA -0.333 3.787 4.120 0.000 0.000 0.246 329 V C 2.019 177.906 176.094 -0.344 0.000 1.049 329 V CA 2.108 64.088 62.300 -0.532 0.000 1.024 329 V CB -0.803 30.460 31.823 -0.934 0.000 0.648 329 V HN 0.450 nan 8.190 nan 0.000 0.447 330 Y N 0.685 120.780 120.300 -0.343 0.000 2.181 330 Y HA -0.300 4.250 4.550 0.000 0.000 0.288 330 Y C 2.620 178.358 175.900 -0.271 0.000 1.146 330 Y CA 2.231 60.142 58.100 -0.315 0.000 1.164 330 Y CB -0.565 37.618 38.460 -0.461 0.000 0.982 330 Y HN 0.528 nan 8.280 nan 0.000 0.515 331 H N -0.522 118.358 119.070 -0.317 0.000 2.319 331 H HA -0.211 4.345 4.556 0.000 0.000 0.299 331 H C 2.057 177.224 175.328 -0.270 0.000 1.092 331 H CA 2.635 58.503 56.048 -0.300 0.000 1.302 331 H CB -0.253 29.395 29.762 -0.190 0.000 1.373 331 H HN 0.371 nan 8.280 nan 0.000 0.497 332 M N -0.556 118.931 119.600 -0.188 0.000 2.175 332 M HA -0.090 4.390 4.480 0.000 0.000 0.264 332 M C 2.239 178.430 176.300 -0.182 0.000 1.063 332 M CA 1.419 56.568 55.300 -0.251 0.000 1.119 332 M CB -0.045 32.242 32.600 -0.522 0.000 1.377 332 M HN 0.319 nan 8.290 nan 0.000 0.415 333 I N -0.134 120.264 120.570 -0.287 0.000 2.202 333 I HA -0.295 3.875 4.170 0.000 0.000 0.242 333 I C 2.601 178.598 176.117 -0.199 0.000 1.091 333 I CA 1.304 62.528 61.300 -0.128 0.000 1.368 333 I CB -0.412 37.374 38.000 -0.357 0.000 1.058 333 I HN 0.259 nan 8.210 nan 0.000 0.410 334 K N 1.104 121.211 120.400 -0.488 0.000 2.057 334 K HA -0.235 4.085 4.320 0.000 0.000 0.207 334 K C 2.059 178.489 176.600 -0.285 0.000 1.049 334 K CA 1.923 57.924 56.287 -0.477 0.000 0.931 334 K CB -0.073 32.004 32.500 -0.705 0.000 0.714 334 K HN 0.490 nan 8.250 nan 0.000 0.440 335 E N 0.145 120.156 120.200 -0.314 0.000 2.204 335 E HA -0.162 4.188 4.350 0.000 0.000 0.194 335 E C 1.066 177.608 176.600 -0.095 0.000 0.989 335 E CA 0.937 57.206 56.400 -0.219 0.000 0.824 335 E CB 0.093 29.628 29.700 -0.275 0.000 0.756 335 E HN 0.023 nan 8.360 nan 0.000 0.477 336 K N 0.800 121.179 120.400 -0.035 0.000 2.444 336 K HA 0.071 4.391 4.320 0.000 0.000 0.193 336 K C -0.282 176.310 176.600 -0.014 0.000 1.024 336 K CA 0.261 56.541 56.287 -0.011 0.000 1.077 336 K CB -0.349 32.156 32.500 0.009 0.000 0.833 336 K HN 0.252 nan 8.250 nan 0.000 0.517 337 N N 0.718 119.400 118.700 -0.031 0.000 2.727 337 N HA -0.171 4.569 4.740 0.000 0.000 0.251 337 N C -0.107 175.422 175.510 0.032 0.000 1.040 337 N CA 0.512 53.552 53.050 -0.016 0.000 0.712 337 N CB -0.978 37.499 38.487 -0.017 0.000 0.912 337 N HN 0.204 nan 8.380 nan 0.000 0.545 338 M N -1.058 118.590 119.600 0.080 0.000 2.502 338 M HA 0.077 4.558 4.480 0.000 0.000 0.351 338 M C 1.707 178.178 176.300 0.286 0.000 1.118 338 M CA 0.141 55.556 55.300 0.192 0.000 0.952 338 M CB 0.206 32.993 32.600 0.312 0.000 1.424 338 M HN 0.357 nan 8.290 nan 0.000 0.529 339 T N -1.808 112.847 114.554 0.169 0.000 2.849 339 T HA -0.137 4.213 4.350 0.000 0.000 0.270 339 T C 1.422 176.246 174.700 0.207 0.000 1.066 339 T CA 1.736 63.962 62.100 0.210 0.000 1.130 339 T CB -0.402 68.553 68.868 0.146 0.000 0.864 339 T HN 0.267 nan 8.240 nan 0.000 0.481 340 N N 1.711 120.491 118.700 0.133 0.000 2.223 340 N HA -0.029 4.711 4.740 0.000 0.000 0.185 340 N C 1.683 177.221 175.510 0.046 0.000 1.016 340 N CA 1.137 54.231 53.050 0.074 0.000 0.863 340 N CB -0.289 38.223 38.487 0.041 0.000 0.983 340 N HN 0.568 nan 8.380 nan 0.000 0.429 341 E N -1.213 119.025 120.200 0.063 0.000 2.478 341 E HA 0.135 4.485 4.350 0.000 0.000 0.194 341 E C -0.417 175.987 176.600 -0.328 0.000 1.045 341 E CA 0.247 56.577 56.400 -0.117 0.000 0.868 341 E CB 0.095 29.704 29.700 -0.152 0.000 0.885 341 E HN 0.276 nan 8.360 nan 0.000 0.505 342 F N 0.474 120.451 119.950 0.045 0.000 2.530 342 F HA 0.274 4.801 4.527 0.000 0.000 0.318 342 F C -1.674 174.149 175.800 0.038 0.000 1.356 342 F CA -2.159 55.855 58.000 0.023 0.000 1.135 342 F CB 1.293 40.386 39.000 0.154 0.000 1.315 342 F HN -0.048 nan 8.300 nan 0.000 0.549 343 P HA -0.217 nan 4.420 nan 0.000 0.215 343 P C 2.007 179.325 177.300 0.030 0.000 1.153 343 P CA 1.124 64.224 63.100 0.000 0.000 0.853 343 P CB 0.647 32.240 31.700 -0.178 0.000 0.788 344 L N -0.937 120.348 121.223 0.103 0.000 1.988 344 L HA -0.077 4.263 4.340 0.000 0.000 0.207 344 L C 2.463 179.531 176.870 0.330 0.000 1.071 344 L CA 1.937 56.921 54.840 0.240 0.000 0.744 344 L CB -1.642 40.600 42.059 0.304 0.000 0.893 344 L HN -0.241 nan 8.230 nan 0.000 0.433 345 F N 0.077 120.155 119.950 0.213 0.000 2.154 345 F HA -0.203 4.324 4.527 0.000 0.000 0.301 345 F C 2.545 178.449 175.800 0.174 0.000 1.087 345 F CA 1.517 59.619 58.000 0.171 0.000 1.274 345 F CB -1.940 37.170 39.000 0.183 0.000 1.009 345 F HN 0.145 nan 8.300 nan 0.000 0.485 346 T N -0.376 114.428 114.554 0.416 0.000 2.701 346 T HA -0.143 4.207 4.350 0.000 0.000 0.263 346 T C 2.327 177.108 174.700 0.134 0.000 1.040 346 T CA 1.508 63.796 62.100 0.312 0.000 1.147 346 T CB -0.762 68.314 68.868 0.348 0.000 0.865 346 T HN 0.154 nan 8.240 nan 0.000 0.426 347 V N 1.275 121.273 119.914 0.140 0.000 2.515 347 V HA -0.037 4.083 4.120 0.000 0.000 0.250 347 V C 2.267 178.447 176.094 0.145 0.000 1.058 347 V CA 1.367 63.732 62.300 0.107 0.000 1.064 347 V CB -0.543 31.323 31.823 0.073 0.000 0.675 347 V HN 0.468 nan 8.190 nan 0.000 0.461 348 L N -0.374 120.960 121.223 0.186 0.000 2.083 348 L HA -0.190 4.150 4.340 0.000 0.000 0.209 348 L C 2.640 179.558 176.870 0.081 0.000 1.083 348 L CA 2.083 57.034 54.840 0.185 0.000 0.752 348 L CB -0.861 41.269 42.059 0.118 0.000 0.899 348 L HN 0.507 nan 8.230 nan 0.000 0.433 349 H N 0.541 119.563 119.070 -0.080 0.000 2.357 349 H HA -0.149 4.407 4.556 0.000 0.000 0.301 349 H C 2.182 177.448 175.328 -0.103 0.000 1.082 349 H CA 1.538 57.486 56.048 -0.167 0.000 1.342 349 H CB 0.424 29.802 29.762 -0.640 0.000 1.389 349 H HN 0.073 nan 8.280 nan 0.000 0.511 350 K N 0.721 121.119 120.400 -0.003 0.000 2.032 350 K HA -0.094 4.226 4.320 0.000 0.000 0.209 350 K C 2.450 179.065 176.600 0.024 0.000 1.048 350 K CA 1.367 57.672 56.287 0.030 0.000 0.927 350 K CB -0.435 32.099 32.500 0.056 0.000 0.712 350 K HN 0.311 nan 8.250 nan 0.000 0.441 351 I N -0.044 120.562 120.570 0.060 0.000 2.252 351 I HA -0.275 3.895 4.170 0.000 0.000 0.245 351 I C 1.943 178.139 176.117 0.133 0.000 1.102 351 I CA 1.136 62.493 61.300 0.094 0.000 1.385 351 I CB -0.150 37.937 38.000 0.145 0.000 1.064 351 I HN 0.055 nan 8.210 nan 0.000 0.414 352 S N 0.178 115.866 115.700 -0.021 0.000 2.371 352 S HA -0.032 4.439 4.470 0.000 0.000 0.224 352 S C 1.420 175.746 174.600 -0.457 0.000 1.029 352 S CA 1.410 59.407 58.200 -0.339 0.000 0.978 352 S CB -0.081 62.454 63.200 -1.109 0.000 0.833 352 S HN 0.341 nan 8.310 nan 0.000 0.466 353 F N 0.391 120.326 119.950 -0.026 0.000 2.789 353 F HA 0.359 4.886 4.527 0.000 0.000 0.320 353 F C 1.256 177.038 175.800 -0.030 0.000 1.079 353 F CA -0.403 57.549 58.000 -0.080 0.000 1.205 353 F CB 0.218 38.992 39.000 -0.377 0.000 1.046 353 F HN 0.070 nan 8.300 nan 0.000 0.586 354 E N 0.406 120.671 120.200 0.110 0.000 2.651 354 E HA 0.153 4.503 4.350 0.000 0.000 0.208 354 E C -0.300 176.344 176.600 0.074 0.000 0.997 354 E CA -0.141 56.320 56.400 0.103 0.000 1.020 354 E CB -0.096 29.669 29.700 0.108 0.000 1.052 354 E HN 0.147 nan 8.360 nan 0.000 0.465 355 N N 1.974 120.718 118.700 0.073 0.000 2.721 355 N HA -0.209 4.531 4.740 0.000 0.000 0.249 355 N C -0.219 175.297 175.510 0.010 0.000 1.072 355 N CA 1.006 54.077 53.050 0.034 0.000 0.710 355 N CB -0.890 37.611 38.487 0.023 0.000 0.993 355 N HN 0.414 nan 8.380 nan 0.000 0.547 356 E N 1.218 121.430 120.200 0.019 0.000 2.354 356 E HA 0.112 4.462 4.350 0.000 0.000 0.269 356 E C -0.236 176.351 176.600 -0.022 0.000 1.036 356 E CA -0.470 55.935 56.400 0.009 0.000 0.876 356 E CB 0.620 30.337 29.700 0.028 0.000 1.009 356 E HN 0.042 nan 8.360 nan 0.000 0.416 357 D N 4.535 124.917 120.400 -0.030 0.000 2.450 357 D HA -0.000 4.640 4.640 0.000 0.000 0.247 357 D C -1.644 174.622 176.300 -0.056 0.000 1.162 357 D CA -1.553 52.415 54.000 -0.054 0.000 0.879 357 D CB 1.220 41.995 40.800 -0.041 0.000 1.163 357 D HN 0.326 nan 8.370 nan 0.000 0.472 358 P HA -0.203 nan 4.420 nan 0.000 0.218 358 P C 1.409 178.681 177.300 -0.046 0.000 1.146 358 P CA 1.343 64.374 63.100 -0.114 0.000 0.820 358 P CB 0.067 31.658 31.700 -0.182 0.000 0.778 359 S N -1.862 113.815 115.700 -0.037 0.000 2.419 359 S HA -0.147 4.323 4.470 0.000 0.000 0.235 359 S C 1.971 176.577 174.600 0.010 0.000 1.019 359 S CA 1.564 59.758 58.200 -0.011 0.000 0.982 359 S CB -1.458 61.732 63.200 -0.017 0.000 0.789 359 S HN 0.073 nan 8.310 nan 0.000 0.490 360 S N 1.779 117.484 115.700 0.008 0.000 2.419 360 S HA 0.006 4.476 4.470 0.000 0.000 0.233 360 S C 1.610 176.232 174.600 0.036 0.000 1.016 360 S CA 1.027 59.237 58.200 0.016 0.000 0.974 360 S CB -0.632 62.577 63.200 0.014 0.000 0.786 360 S HN 0.483 nan 8.310 nan 0.000 0.492 361 L N 1.929 123.196 121.223 0.074 0.000 1.971 361 L HA -0.086 4.254 4.340 0.000 0.000 0.215 361 L C 1.956 178.933 176.870 0.179 0.000 1.072 361 L CA 1.840 56.767 54.840 0.145 0.000 0.758 361 L CB -0.658 41.511 42.059 0.182 0.000 0.889 361 L HN 0.296 nan 8.230 nan 0.000 0.433 362 L N -0.950 120.360 121.223 0.145 0.000 2.156 362 L HA -0.173 4.167 4.340 0.000 0.000 0.208 362 L C 2.559 179.502 176.870 0.122 0.000 1.095 362 L CA 1.103 56.042 54.840 0.165 0.000 0.770 362 L CB -0.561 41.559 42.059 0.102 0.000 0.914 362 L HN 0.305 nan 8.230 nan 0.000 0.439 363 K N -0.429 120.004 120.400 0.055 0.000 2.209 363 K HA -0.122 4.198 4.320 0.000 0.000 0.204 363 K C 1.971 178.551 176.600 -0.033 0.000 1.048 363 K CA 1.546 57.843 56.287 0.017 0.000 0.940 363 K CB -0.207 32.295 32.500 0.004 0.000 0.729 363 K HN 0.319 nan 8.250 nan 0.000 0.451 364 T N 0.630 115.121 114.554 -0.105 0.000 2.759 364 T HA -0.123 4.227 4.350 0.000 0.000 0.269 364 T C 1.347 175.777 174.700 -0.449 0.000 1.042 364 T CA 1.389 63.289 62.100 -0.333 0.000 1.140 364 T CB -0.145 68.385 68.868 -0.563 0.000 0.864 364 T HN 0.135 nan 8.240 nan 0.000 0.455 365 F N -0.145 119.815 119.950 0.018 0.000 2.694 365 F HA 0.445 4.972 4.527 0.000 0.000 0.292 365 F C 1.075 176.878 175.800 0.006 0.000 1.121 365 F CA -0.135 57.870 58.000 0.008 0.000 1.352 365 F CB -0.208 38.795 39.000 0.006 0.000 1.107 365 F HN -0.013 nan 8.300 nan 0.000 0.597 366 M N 2.654 122.351 119.600 0.162 0.000 2.725 366 M HA 0.198 4.678 4.480 0.000 0.000 0.322 366 M C -0.807 175.524 176.300 0.052 0.000 1.393 366 M CA -0.073 55.284 55.300 0.096 0.000 1.452 366 M CB -0.596 32.051 32.600 0.077 0.000 1.242 366 M HN 0.161 nan 8.290 nan 0.000 0.487 367 N N 0.307 119.036 118.700 0.048 0.000 2.972 367 N HA 0.297 5.037 4.740 0.000 0.000 0.262 367 N C -0.948 174.577 175.510 0.025 0.000 1.478 367 N CA -1.082 51.984 53.050 0.026 0.000 0.841 367 N CB 0.600 39.093 38.487 0.010 0.000 1.512 367 N HN 0.206 nan 8.380 nan 0.000 0.548 368 N N -1.441 117.269 118.700 0.016 0.000 2.276 368 N HA 0.116 4.856 4.740 0.000 0.000 0.212 368 N C -0.855 174.662 175.510 0.012 0.000 1.127 368 N CA -0.252 52.806 53.050 0.014 0.000 0.834 368 N CB 0.309 38.802 38.487 0.010 0.000 1.014 368 N HN 0.249 nan 8.380 nan 0.000 0.491 369 K N 1.125 121.533 120.400 0.013 0.000 2.416 369 K HA 0.172 4.492 4.320 0.000 0.000 0.283 369 K C -0.374 176.235 176.600 0.014 0.000 1.037 369 K CA 0.291 56.584 56.287 0.011 0.000 0.995 369 K CB 1.089 33.594 32.500 0.008 0.000 0.938 369 K HN 0.107 nan 8.250 nan 0.000 0.475 370 I N 3.381 123.956 120.570 0.009 0.000 2.339 370 I HA 0.046 4.216 4.170 0.000 0.000 0.290 370 I C 0.150 176.270 176.117 0.005 0.000 0.994 370 I CA -0.742 60.563 61.300 0.008 0.000 1.191 370 I CB 1.191 39.194 38.000 0.006 0.000 1.343 370 I HN 0.560 nan 8.210 nan 0.000 0.458 371 N N 5.528 124.232 118.700 0.007 0.000 2.530 371 N HA 0.184 4.924 4.740 0.000 0.000 0.273 371 N C -0.633 174.875 175.510 -0.002 0.000 1.173 371 N CA 0.108 53.160 53.050 0.002 0.000 0.967 371 N CB 1.015 39.504 38.487 0.004 0.000 1.109 371 N HN 0.503 nan 8.380 nan 0.000 0.453 372 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 372 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 372 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 372 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 372 Q HN 0.000 nan 8.270 nan 0.000 0.481