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 1kr2_1_F DATA FIRST_RESID 6 DATA SEQUENCE KTEVVLLACG SFNPITNMHL RLFELAKDYM NGTGRYTVVK GIISPVGDAY DATA SEQUENCE KKKGLIPAYH RVIMAELATK NSKWVEVDTW ESLQKEWKET LKVLRHHQEK DATA SEQUENCE LEAXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXVPKVKLLC DATA SEQUENCE GADLLESFAV PNLWKSEDIT QIVANYGLIC VTRAGNDAQK FIYESDVLWK DATA SEQUENCE HRSNIHVVNE WIANDISSTK IRRALRRGQS IRYLVPDLVQ EYIEKHNLYS DATA SEQUENCE SESEDRNAGV ILAPLQRNTA 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.562 176.600 -0.063 0.000 0.988 6 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 6 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 7 T N 2.658 117.155 114.554 -0.095 0.000 2.888 7 T HA 0.058 4.408 4.350 -0.000 0.000 0.301 7 T C -0.050 174.720 174.700 0.116 0.000 1.001 7 T CA 0.077 62.185 62.100 0.013 0.000 1.147 7 T CB 0.491 69.382 68.868 0.037 0.000 0.931 7 T HN 0.302 nan 8.240 nan 0.000 0.541 8 E N 2.034 122.291 120.200 0.095 0.000 2.259 8 E HA 0.394 4.744 4.350 -0.000 0.000 0.281 8 E C -0.669 176.007 176.600 0.127 0.000 1.027 8 E CA -0.489 55.969 56.400 0.097 0.000 0.838 8 E CB 1.284 31.022 29.700 0.063 0.000 1.066 8 E HN 0.247 nan 8.360 nan 0.000 0.401 9 V N 3.365 123.352 119.914 0.122 0.000 2.680 9 V HA 0.290 4.410 4.120 -0.000 0.000 0.309 9 V C -0.283 175.882 176.094 0.118 0.000 1.052 9 V CA -0.839 61.526 62.300 0.109 0.000 0.908 9 V CB 2.160 34.014 31.823 0.051 0.000 1.001 9 V HN 0.391 nan 8.190 nan 0.000 0.431 10 V N 5.624 125.615 119.914 0.129 0.000 2.409 10 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 10 V C -0.237 175.954 176.094 0.162 0.000 1.020 10 V CA -0.472 61.923 62.300 0.158 0.000 0.848 10 V CB 1.663 33.568 31.823 0.136 0.000 0.990 10 V HN 0.619 nan 8.190 nan 0.000 0.430 11 L N 6.041 127.405 121.223 0.234 0.000 2.281 11 L HA 0.477 4.817 4.340 -0.000 0.000 0.285 11 L C -0.490 176.514 176.870 0.224 0.000 1.074 11 L CA -0.376 54.593 54.840 0.216 0.000 0.817 11 L CB 1.185 43.431 42.059 0.312 0.000 1.168 11 L HN 0.457 nan 8.230 nan 0.000 0.434 12 L N 4.429 125.716 121.223 0.106 0.000 2.305 12 L HA 0.741 5.081 4.340 -0.000 0.000 0.284 12 L C -0.300 176.612 176.870 0.070 0.000 1.013 12 L CA -0.117 54.757 54.840 0.057 0.000 0.819 12 L CB 1.494 43.529 42.059 -0.040 0.000 1.227 12 L HN 0.608 nan 8.230 nan 0.000 0.417 13 A N 5.034 127.950 122.820 0.161 0.000 2.291 13 A HA 0.677 4.997 4.320 -0.000 0.000 0.311 13 A C -0.361 177.399 177.584 0.294 0.000 1.224 13 A CA -0.512 51.645 52.037 0.200 0.000 0.821 13 A CB 0.455 19.625 19.000 0.283 0.000 1.172 13 A HN 0.813 nan 8.150 nan 0.000 0.494 14 C N 1.025 120.464 119.300 0.232 0.000 2.328 14 C HA 1.019 5.479 4.460 -0.000 0.000 0.378 14 C C 1.066 176.199 174.990 0.239 0.000 1.249 14 C CA 0.767 59.933 59.018 0.247 0.000 2.204 14 C CB 1.015 28.845 27.740 0.149 0.000 2.218 14 C HN 1.707 nan 8.230 nan 0.000 0.564 15 G N 0.196 109.090 108.800 0.155 0.000 2.351 15 G HA2 0.136 4.095 3.960 -0.000 0.000 0.353 15 G HA3 0.136 4.095 3.960 -0.000 0.000 0.353 15 G C 0.166 175.043 174.900 -0.039 0.000 1.358 15 G CA 0.099 45.128 45.100 -0.118 0.000 0.995 15 G HN 0.590 nan 8.290 nan 0.000 0.611 16 S N -0.782 114.840 115.700 -0.130 0.000 2.414 16 S HA 0.150 4.620 4.470 -0.000 0.000 0.227 16 S C 0.999 175.675 174.600 0.126 0.000 1.022 16 S CA 1.230 59.458 58.200 0.047 0.000 0.958 16 S CB -0.402 62.844 63.200 0.078 0.000 0.797 16 S HN 1.242 nan 8.310 nan 0.000 0.493 17 F N 1.711 121.611 119.950 -0.085 0.000 2.738 17 F HA -0.179 4.348 4.527 0.000 0.000 0.232 17 F C 0.394 176.180 175.800 -0.024 0.000 1.025 17 F CA 0.019 57.893 58.000 -0.209 0.000 0.895 17 F CB -1.921 36.934 39.000 -0.241 0.000 0.839 17 F HN 0.150 nan 8.300 nan 0.000 0.850 18 N N 1.854 120.619 118.700 0.107 0.000 2.914 18 N HA 0.321 5.061 4.740 -0.000 0.000 0.304 18 N C -2.602 172.944 175.510 0.059 0.000 1.727 18 N CA -1.971 51.188 53.050 0.181 0.000 0.986 18 N CB 0.941 39.531 38.487 0.172 0.000 1.297 18 N HN 0.123 nan 8.380 nan 0.000 0.490 19 P HA 0.297 nan 4.420 nan 0.000 0.286 19 P C -0.049 177.335 177.300 0.140 0.000 1.292 19 P CA -0.751 62.446 63.100 0.161 0.000 0.842 19 P CB 1.844 33.654 31.700 0.183 0.000 1.207 20 I N 0.813 121.472 120.570 0.149 0.000 2.692 20 I HA 0.151 4.321 4.170 -0.000 0.000 0.284 20 I C 0.305 176.582 176.117 0.267 0.000 1.159 20 I CA 0.589 61.987 61.300 0.163 0.000 1.423 20 I CB 0.707 38.771 38.000 0.107 0.000 1.380 20 I HN 0.507 nan 8.210 nan 0.000 0.580 21 T N 2.283 117.140 114.554 0.504 0.000 2.888 21 T HA 0.341 4.691 4.350 -0.000 0.000 0.288 21 T C 0.774 175.603 174.700 0.215 0.000 1.063 21 T CA -0.835 61.425 62.100 0.266 0.000 1.010 21 T CB 1.231 70.195 68.868 0.161 0.000 1.214 21 T HN 0.575 nan 8.240 nan 0.000 0.533 22 N N 0.084 118.857 118.700 0.122 0.000 2.272 22 N HA -0.084 4.655 4.740 -0.000 0.000 0.185 22 N C 1.624 177.192 175.510 0.096 0.000 1.014 22 N CA 0.875 53.988 53.050 0.105 0.000 0.870 22 N CB -0.514 38.024 38.487 0.084 0.000 0.975 22 N HN 0.579 nan 8.380 nan 0.000 0.433 23 M N 0.208 119.832 119.600 0.040 0.000 2.132 23 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 23 M C 1.237 177.534 176.300 -0.005 0.000 1.065 23 M CA 1.613 56.892 55.300 -0.034 0.000 1.122 23 M CB -0.615 31.897 32.600 -0.146 0.000 1.365 23 M HN 0.182 nan 8.290 nan 0.000 0.411 24 H N 0.309 119.454 119.070 0.126 0.000 2.353 24 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 24 H C 2.126 177.634 175.328 0.301 0.000 1.090 24 H CA 2.086 58.266 56.048 0.221 0.000 1.327 24 H CB -0.277 29.704 29.762 0.366 0.000 1.383 24 H HN 0.346 nan 8.280 nan 0.000 0.508 25 L N -0.102 121.337 121.223 0.360 0.000 2.083 25 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 25 L C 2.559 179.601 176.870 0.286 0.000 1.083 25 L CA 0.932 55.939 54.840 0.277 0.000 0.752 25 L CB -0.249 41.888 42.059 0.131 0.000 0.899 25 L HN 0.124 nan 8.230 nan 0.000 0.433 26 R N 0.526 121.148 120.500 0.202 0.000 2.127 26 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 26 R C 2.038 178.434 176.300 0.160 0.000 1.134 26 R CA 1.389 57.583 56.100 0.158 0.000 0.975 26 R CB -0.688 29.666 30.300 0.091 0.000 0.865 26 R HN 0.121 nan 8.270 nan 0.000 0.447 27 L N -0.611 120.694 121.223 0.137 0.000 2.042 27 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 27 L C 1.919 178.808 176.870 0.031 0.000 1.076 27 L CA 1.705 56.559 54.840 0.025 0.000 0.749 27 L CB -0.669 41.349 42.059 -0.068 0.000 0.893 27 L HN 0.139 nan 8.230 nan 0.000 0.432 28 F N -0.415 119.629 119.950 0.156 0.000 2.146 28 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 28 F C 2.492 178.568 175.800 0.461 0.000 1.096 28 F CA 1.069 59.236 58.000 0.280 0.000 1.275 28 F CB -0.428 38.601 39.000 0.048 0.000 1.008 28 F HN 0.087 nan 8.300 nan 0.000 0.480 29 E N 0.512 121.045 120.200 0.554 0.000 2.058 29 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 29 E C 2.467 179.220 176.600 0.255 0.000 0.997 29 E CA 1.099 57.758 56.400 0.431 0.000 0.801 29 E CB -0.857 29.026 29.700 0.306 0.000 0.746 29 E HN 0.410 nan 8.360 nan 0.000 0.450 30 L N 0.607 121.944 121.223 0.190 0.000 2.012 30 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 30 L C 2.599 179.545 176.870 0.127 0.000 1.073 30 L CA 1.383 56.297 54.840 0.124 0.000 0.748 30 L CB -0.533 41.561 42.059 0.059 0.000 0.891 30 L HN 0.086 nan 8.230 nan 0.000 0.431 31 A N -0.385 122.502 122.820 0.111 0.000 1.902 31 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 31 A C 2.381 180.041 177.584 0.127 0.000 1.181 31 A CA 1.918 54.013 52.037 0.096 0.000 0.623 31 A CB -0.457 18.562 19.000 0.032 0.000 0.818 31 A HN 0.313 nan 8.150 nan 0.000 0.443 32 K N -0.504 119.967 120.400 0.118 0.000 1.991 32 K HA -0.220 4.100 4.320 -0.000 0.000 0.212 32 K C 1.545 178.118 176.600 -0.045 0.000 1.049 32 K CA 1.816 58.064 56.287 -0.066 0.000 0.932 32 K CB -0.315 31.974 32.500 -0.352 0.000 0.717 32 K HN 0.350 nan 8.250 nan 0.000 0.441 33 D N -0.448 119.958 120.400 0.011 0.000 2.158 33 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 33 D C 1.668 177.988 176.300 0.034 0.000 0.995 33 D CA 1.143 55.154 54.000 0.018 0.000 0.846 33 D CB -0.282 40.555 40.800 0.063 0.000 0.941 33 D HN 0.339 nan 8.370 nan 0.000 0.456 34 Y N 0.672 120.961 120.300 -0.018 0.000 2.130 34 Y HA -0.180 4.370 4.550 0.000 0.000 0.287 34 Y C 2.265 178.137 175.900 -0.047 0.000 1.124 34 Y CA 1.400 59.489 58.100 -0.019 0.000 1.118 34 Y CB -0.188 38.259 38.460 -0.021 0.000 0.994 34 Y HN -0.197 nan 8.280 nan 0.000 0.497 35 M N 0.600 120.170 119.600 -0.051 0.000 2.065 35 M HA -0.247 4.233 4.480 -0.000 0.000 0.259 35 M C 1.781 178.005 176.300 -0.126 0.000 1.069 35 M CA 1.603 56.794 55.300 -0.182 0.000 1.110 35 M CB -1.534 30.971 32.600 -0.160 0.000 1.328 35 M HN 0.340 nan 8.290 nan 0.000 0.405 36 N N 0.422 119.066 118.700 -0.093 0.000 2.289 36 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 36 N C 1.732 177.185 175.510 -0.095 0.000 1.016 36 N CA 1.401 54.406 53.050 -0.074 0.000 0.872 36 N CB -0.634 37.796 38.487 -0.094 0.000 0.973 36 N HN 0.511 nan 8.380 nan 0.000 0.433 37 G N -0.498 108.214 108.800 -0.147 0.000 2.511 37 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 37 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 37 G C 1.508 176.307 174.900 -0.168 0.000 1.133 37 G CA 1.296 46.309 45.100 -0.145 0.000 0.792 37 G HN 0.480 nan 8.290 nan 0.000 0.539 38 T N -2.602 111.819 114.554 -0.222 0.000 3.035 38 T HA 0.287 4.637 4.350 -0.000 0.000 0.268 38 T C 2.188 176.836 174.700 -0.088 0.000 1.109 38 T CA 1.075 63.078 62.100 -0.162 0.000 1.119 38 T CB -0.148 68.641 68.868 -0.132 0.000 0.900 38 T HN 1.225 nan 8.240 nan 0.000 0.503 39 G N 1.864 110.620 108.800 -0.074 0.000 2.284 39 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.261 39 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.261 39 G C 1.155 176.000 174.900 -0.092 0.000 0.997 39 G CA 0.390 45.449 45.100 -0.068 0.000 0.621 39 G HN 0.561 nan 8.290 nan 0.000 0.534 40 R N -0.866 119.558 120.500 -0.126 0.000 2.297 40 R HA 0.321 4.661 4.340 -0.000 0.000 0.197 40 R C 0.154 176.152 176.300 -0.503 0.000 0.943 40 R CA 0.657 56.566 56.100 -0.318 0.000 1.038 40 R CB 0.162 30.210 30.300 -0.419 0.000 0.957 40 R HN 0.518 nan 8.270 nan 0.000 0.484 41 Y N -1.630 118.621 120.300 -0.083 0.000 2.638 41 Y HA 0.336 4.886 4.550 0.000 0.000 0.339 41 Y C -0.078 175.780 175.900 -0.070 0.000 1.084 41 Y CA -0.973 57.086 58.100 -0.069 0.000 1.068 41 Y CB 2.304 40.716 38.460 -0.081 0.000 1.294 41 Y HN -0.367 nan 8.280 nan 0.000 0.480 42 T N 1.590 116.232 114.554 0.146 0.000 3.066 42 T HA 0.342 4.692 4.350 -0.000 0.000 0.318 42 T C -1.344 173.378 174.700 0.036 0.000 0.979 42 T CA -0.589 61.538 62.100 0.045 0.000 1.025 42 T CB 0.595 69.474 68.868 0.019 0.000 1.002 42 T HN 0.342 nan 8.240 nan 0.000 0.453 43 V N 4.917 124.817 119.914 -0.023 0.000 2.439 43 V HA 0.113 4.233 4.120 -0.000 0.000 0.271 43 V C 1.603 177.681 176.094 -0.026 0.000 1.040 43 V CA 0.089 62.372 62.300 -0.029 0.000 1.002 43 V CB 0.790 32.536 31.823 -0.128 0.000 1.000 43 V HN 0.837 nan 8.190 nan 0.000 0.477 44 V N 1.739 121.694 119.914 0.069 0.000 3.263 44 V HA 0.424 4.544 4.120 -0.000 0.000 0.248 44 V C 0.602 176.810 176.094 0.190 0.000 1.145 44 V CA 0.677 63.033 62.300 0.092 0.000 1.107 44 V CB -0.038 31.833 31.823 0.081 0.000 0.797 44 V HN 0.742 nan 8.190 nan 0.000 0.467 45 K N -0.532 120.038 120.400 0.283 0.000 2.575 45 K HA 0.617 4.937 4.320 -0.000 0.000 0.279 45 K C -1.064 175.803 176.600 0.445 0.000 0.969 45 K CA -0.100 56.399 56.287 0.354 0.000 0.868 45 K CB 2.246 34.855 32.500 0.180 0.000 1.457 45 K HN 0.356 nan 8.250 nan 0.000 0.426 46 G N 2.492 111.434 108.800 0.237 0.000 2.590 46 G HA2 0.640 4.600 3.960 -0.000 0.000 0.310 46 G HA3 0.640 4.600 3.960 -0.000 0.000 0.310 46 G C -1.106 173.689 174.900 -0.175 0.000 1.347 46 G CA -0.558 44.572 45.100 0.049 0.000 0.963 46 G HN 0.415 nan 8.290 nan 0.000 0.494 47 I N 2.660 123.240 120.570 0.016 0.000 2.410 47 I HA 0.342 4.512 4.170 -0.000 0.000 0.286 47 I C -0.398 175.691 176.117 -0.046 0.000 1.009 47 I CA -0.625 60.613 61.300 -0.103 0.000 1.111 47 I CB 2.108 40.032 38.000 -0.127 0.000 1.262 47 I HN 0.232 nan 8.210 nan 0.000 0.443 48 I N 5.014 125.450 120.570 -0.222 0.000 2.315 48 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 48 I C 0.312 176.279 176.117 -0.250 0.000 1.006 48 I CA 0.033 61.178 61.300 -0.258 0.000 1.265 48 I CB 1.499 39.162 38.000 -0.562 0.000 1.387 48 I HN 0.485 nan 8.210 nan 0.000 0.475 49 S N 8.474 124.096 115.700 -0.129 0.000 2.532 49 S HA 0.477 4.947 4.470 -0.000 0.000 0.256 49 S C -2.541 172.087 174.600 0.047 0.000 1.298 49 S CA -1.585 56.597 58.200 -0.030 0.000 1.166 49 S CB 0.646 63.882 63.200 0.061 0.000 1.022 49 S HN 0.208 nan 8.310 nan 0.000 0.480 50 P HA 0.058 nan 4.420 nan 0.000 0.268 50 P C -0.049 177.310 177.300 0.099 0.000 1.204 50 P CA -0.189 62.983 63.100 0.119 0.000 0.768 50 P CB 0.710 32.422 31.700 0.020 0.000 0.842 51 V N 3.990 123.976 119.914 0.120 0.000 3.051 51 V HA 0.393 4.513 4.120 -0.000 0.000 0.306 51 V C 0.894 177.034 176.094 0.077 0.000 1.083 51 V CA 0.339 62.671 62.300 0.053 0.000 1.104 51 V CB 0.624 32.411 31.823 -0.060 0.000 1.027 51 V HN 0.713 nan 8.190 nan 0.000 0.483 52 G N 2.581 111.430 108.800 0.081 0.000 2.507 52 G HA2 0.196 4.156 3.960 -0.000 0.000 0.271 52 G HA3 0.196 4.156 3.960 -0.000 0.000 0.271 52 G C 0.411 175.401 174.900 0.150 0.000 1.189 52 G CA -0.147 44.997 45.100 0.074 0.000 0.859 52 G HN 0.812 nan 8.290 nan 0.000 0.542 53 D N 1.082 121.545 120.400 0.105 0.000 2.309 53 D HA -0.127 4.513 4.640 -0.000 0.000 0.212 53 D C 2.464 178.834 176.300 0.117 0.000 0.968 53 D CA 1.177 55.244 54.000 0.110 0.000 0.882 53 D CB -0.018 40.823 40.800 0.070 0.000 0.918 53 D HN 0.415 nan 8.370 nan 0.000 0.503 54 A N 0.184 123.084 122.820 0.134 0.000 2.172 54 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 54 A C 1.894 179.574 177.584 0.161 0.000 1.154 54 A CA 0.491 52.609 52.037 0.134 0.000 0.701 54 A CB -0.735 18.354 19.000 0.149 0.000 0.789 54 A HN 0.235 nan 8.150 nan 0.000 0.465 55 Y N 0.365 120.683 120.300 0.029 0.000 2.256 55 Y HA -0.170 4.380 4.550 0.000 0.000 0.288 55 Y C 0.750 176.521 175.900 -0.216 0.000 1.155 55 Y CA 1.774 59.751 58.100 -0.205 0.000 1.203 55 Y CB 0.139 38.540 38.460 -0.098 0.000 0.980 55 Y HN 0.377 nan 8.280 nan 0.000 0.530 56 K N 0.640 120.973 120.400 -0.112 0.000 3.129 56 K HA -0.266 4.054 4.320 -0.000 0.000 0.273 56 K C -0.053 176.378 176.600 -0.280 0.000 1.123 56 K CA 0.992 57.174 56.287 -0.175 0.000 0.800 56 K CB -1.811 30.584 32.500 -0.175 0.000 1.238 56 K HN 0.542 nan 8.250 nan 0.000 0.492 57 K N 2.048 122.256 120.400 -0.319 0.000 2.298 57 K HA 0.123 4.443 4.320 -0.000 0.000 0.280 57 K C 0.255 176.784 176.600 -0.118 0.000 1.032 57 K CA -0.337 55.767 56.287 -0.306 0.000 0.958 57 K CB 0.655 33.001 32.500 -0.258 0.000 0.978 57 K HN 0.101 nan 8.250 nan 0.000 0.472 58 K N 2.596 122.931 120.400 -0.108 0.000 2.511 58 K HA -0.093 4.227 4.320 -0.000 0.000 0.280 58 K C 0.652 177.249 176.600 -0.004 0.000 1.008 58 K CA 1.497 57.754 56.287 -0.051 0.000 1.050 58 K CB -0.079 32.390 32.500 -0.051 0.000 0.889 58 K HN 0.868 nan 8.250 nan 0.000 0.484 59 G N 2.906 111.720 108.800 0.023 0.000 2.179 59 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 59 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 59 G C -0.145 174.826 174.900 0.117 0.000 0.977 59 G CA 0.220 45.363 45.100 0.071 0.000 0.641 59 G HN 0.586 nan 8.290 nan 0.000 0.533 60 L N 2.635 123.913 121.223 0.093 0.000 2.500 60 L HA 0.555 4.895 4.340 -0.000 0.000 0.272 60 L C 1.141 178.087 176.870 0.126 0.000 1.149 60 L CA -0.473 54.446 54.840 0.131 0.000 0.897 60 L CB -0.006 42.125 42.059 0.120 0.000 1.178 60 L HN 0.414 nan 8.230 nan 0.000 0.473 61 I N 3.720 124.384 120.570 0.156 0.000 3.276 61 I HA 0.515 4.685 4.170 -0.000 0.000 0.306 61 I C -2.066 174.132 176.117 0.135 0.000 1.060 61 I CA -2.458 58.902 61.300 0.099 0.000 1.133 61 I CB 0.035 38.024 38.000 -0.018 0.000 1.473 61 I HN 0.456 nan 8.210 nan 0.000 0.649 62 P HA -0.029 nan 4.420 nan 0.000 0.262 62 P C 0.202 177.596 177.300 0.156 0.000 1.182 62 P CA 0.387 63.571 63.100 0.141 0.000 0.761 62 P CB 0.828 32.602 31.700 0.124 0.000 0.795 63 A N 3.704 126.590 122.820 0.111 0.000 1.986 63 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 63 A C 1.999 179.614 177.584 0.051 0.000 1.171 63 A CA 1.598 53.684 52.037 0.081 0.000 0.640 63 A CB -1.853 17.175 19.000 0.047 0.000 0.811 63 A HN 0.666 nan 8.150 nan 0.000 0.451 64 Y N -0.011 120.253 120.300 -0.060 0.000 2.114 64 Y HA -0.349 4.201 4.550 -0.000 0.000 0.282 64 Y C 2.356 178.194 175.900 -0.103 0.000 1.165 64 Y CA 2.571 60.595 58.100 -0.126 0.000 1.148 64 Y CB -0.452 37.869 38.460 -0.232 0.000 0.972 64 Y HN 0.583 nan 8.280 nan 0.000 0.504 65 H N -1.064 118.130 119.070 0.206 0.000 2.363 65 H HA -0.027 4.529 4.556 -0.000 0.000 0.301 65 H C 2.338 177.671 175.328 0.008 0.000 1.074 65 H CA 1.356 57.502 56.048 0.163 0.000 1.354 65 H CB -0.002 29.898 29.762 0.229 0.000 1.397 65 H HN 0.217 nan 8.280 nan 0.000 0.516 66 R N 0.097 120.695 120.500 0.164 0.000 2.096 66 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 66 R C 2.274 178.549 176.300 -0.041 0.000 1.127 66 R CA 1.207 57.365 56.100 0.096 0.000 0.968 66 R CB -0.263 30.123 30.300 0.144 0.000 0.861 66 R HN 0.145 nan 8.270 nan 0.000 0.440 67 V N 1.444 121.295 119.914 -0.105 0.000 2.295 67 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 67 V C 2.308 178.248 176.094 -0.256 0.000 1.049 67 V CA 1.485 63.668 62.300 -0.195 0.000 1.024 67 V CB -0.381 31.304 31.823 -0.230 0.000 0.648 67 V HN 0.240 nan 8.190 nan 0.000 0.447 68 I N -0.454 119.921 120.570 -0.326 0.000 2.208 68 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 68 I C 2.423 178.320 176.117 -0.367 0.000 1.097 68 I CA 2.005 63.077 61.300 -0.380 0.000 1.363 68 I CB -0.977 36.752 38.000 -0.452 0.000 1.051 68 I HN 0.331 nan 8.210 nan 0.000 0.413 69 M N 0.096 119.510 119.600 -0.310 0.000 2.132 69 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 69 M C 2.462 178.658 176.300 -0.174 0.000 1.065 69 M CA 1.777 56.937 55.300 -0.233 0.000 1.122 69 M CB -0.434 32.123 32.600 -0.072 0.000 1.365 69 M HN 0.220 nan 8.290 nan 0.000 0.411 70 A N 0.578 123.285 122.820 -0.189 0.000 1.908 70 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 70 A C 1.934 179.377 177.584 -0.235 0.000 1.181 70 A CA 1.772 53.664 52.037 -0.242 0.000 0.627 70 A CB -0.679 18.116 19.000 -0.342 0.000 0.818 70 A HN 0.546 nan 8.150 nan 0.000 0.445 71 E N -0.204 119.861 120.200 -0.226 0.000 2.106 71 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 71 E C 1.957 178.456 176.600 -0.169 0.000 0.984 71 E CA 1.060 57.341 56.400 -0.199 0.000 0.806 71 E CB -0.296 29.290 29.700 -0.191 0.000 0.750 71 E HN 0.641 nan 8.360 nan 0.000 0.458 72 L N 0.678 121.799 121.223 -0.170 0.000 2.056 72 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 72 L C 2.625 179.434 176.870 -0.101 0.000 1.078 72 L CA 0.923 55.688 54.840 -0.124 0.000 0.749 72 L CB -0.486 41.496 42.059 -0.129 0.000 0.901 72 L HN 0.125 nan 8.230 nan 0.000 0.433 73 A N 0.034 122.787 122.820 -0.111 0.000 1.972 73 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 73 A C 2.250 179.763 177.584 -0.118 0.000 1.169 73 A CA 2.215 54.199 52.037 -0.089 0.000 0.635 73 A CB -0.786 18.166 19.000 -0.080 0.000 0.810 73 A HN 0.519 nan 8.150 nan 0.000 0.446 74 T N -3.451 111.002 114.554 -0.169 0.000 3.069 74 T HA 0.183 4.533 4.350 -0.000 0.000 0.252 74 T C 1.471 176.077 174.700 -0.157 0.000 1.053 74 T CA 0.621 62.597 62.100 -0.206 0.000 0.964 74 T CB 0.118 68.806 68.868 -0.300 0.000 1.005 74 T HN 0.460 nan 8.240 nan 0.000 0.532 75 K N 2.175 122.505 120.400 -0.117 0.000 2.089 75 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 75 K C 0.964 177.524 176.600 -0.066 0.000 1.048 75 K CA 1.945 58.180 56.287 -0.085 0.000 0.926 75 K CB -0.304 32.158 32.500 -0.063 0.000 0.714 75 K HN 0.495 nan 8.250 nan 0.000 0.448 76 N N 0.160 118.827 118.700 -0.056 0.000 2.276 76 N HA -0.007 4.733 4.740 -0.000 0.000 0.212 76 N C -0.853 174.636 175.510 -0.035 0.000 1.127 76 N CA -0.356 52.675 53.050 -0.031 0.000 0.834 76 N CB 0.938 39.419 38.487 -0.011 0.000 1.014 76 N HN -0.039 nan 8.380 nan 0.000 0.491 77 S N 0.607 116.257 115.700 -0.083 0.000 2.438 77 S HA 0.189 4.659 4.470 -0.000 0.000 0.293 77 S C 1.003 175.561 174.600 -0.070 0.000 1.141 77 S CA -0.785 57.349 58.200 -0.109 0.000 1.080 77 S CB 0.641 63.674 63.200 -0.278 0.000 0.978 77 S HN 0.072 nan 8.310 nan 0.000 0.479 78 K N 4.557 124.982 120.400 0.042 0.000 2.026 78 K HA -0.016 4.304 4.320 -0.000 0.000 0.208 78 K C 1.582 178.273 176.600 0.151 0.000 1.048 78 K CA 1.502 57.854 56.287 0.109 0.000 0.929 78 K CB -0.288 32.321 32.500 0.180 0.000 0.713 78 K HN 0.878 nan 8.250 nan 0.000 0.439 79 W N 0.052 121.329 121.300 -0.040 0.000 2.998 79 W HA 0.431 5.091 4.660 -0.000 0.000 0.336 79 W C -0.744 175.724 176.519 -0.086 0.000 1.112 79 W CA -0.418 56.903 57.345 -0.041 0.000 1.682 79 W CB -0.088 29.367 29.460 -0.008 0.000 1.065 79 W HN -0.273 nan 8.180 nan 0.000 0.570 80 V N 3.587 123.037 119.914 -0.773 0.000 2.483 80 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 80 V C -0.006 175.769 176.094 -0.532 0.000 1.035 80 V CA -0.515 61.238 62.300 -0.913 0.000 0.896 80 V CB 1.429 32.429 31.823 -1.371 0.000 0.986 80 V HN 0.149 nan 8.190 nan 0.000 0.447 81 E N 3.141 123.080 120.200 -0.435 0.000 2.433 81 E HA 0.763 5.113 4.350 -0.000 0.000 0.273 81 E C -1.905 174.523 176.600 -0.288 0.000 0.950 81 E CA -0.896 55.331 56.400 -0.289 0.000 0.796 81 E CB 2.416 32.017 29.700 -0.166 0.000 1.330 81 E HN 0.265 nan 8.360 nan 0.000 0.455 82 V N 0.900 120.681 119.914 -0.222 0.000 2.483 82 V HA 0.303 4.423 4.120 -0.000 0.000 0.295 82 V C -0.824 175.208 176.094 -0.104 0.000 1.035 82 V CA -0.510 61.666 62.300 -0.205 0.000 0.896 82 V CB 1.380 33.071 31.823 -0.221 0.000 0.986 82 V HN 0.817 nan 8.190 nan 0.000 0.447 83 D N 1.935 122.303 120.400 -0.052 0.000 2.440 83 D HA 0.321 4.961 4.640 -0.000 0.000 0.239 83 D C 0.998 177.343 176.300 0.075 0.000 1.084 83 D CA -0.162 53.880 54.000 0.070 0.000 0.843 83 D CB 1.794 42.728 40.800 0.223 0.000 1.097 83 D HN 0.651 nan 8.370 nan 0.000 0.531 84 T N 0.888 115.476 114.554 0.057 0.000 3.148 84 T HA -0.033 4.317 4.350 -0.000 0.000 0.253 84 T C 1.433 176.164 174.700 0.052 0.000 1.134 84 T CA -0.316 61.796 62.100 0.019 0.000 1.051 84 T CB -0.411 68.442 68.868 -0.026 0.000 0.959 84 T HN 0.613 nan 8.240 nan 0.000 0.525 85 W N 2.310 123.577 121.300 -0.055 0.000 2.332 85 W HA -0.108 4.552 4.660 -0.000 0.000 0.321 85 W C 2.182 178.608 176.519 -0.155 0.000 1.219 85 W CA 1.638 58.907 57.345 -0.128 0.000 1.277 85 W CB -0.313 28.995 29.460 -0.252 0.000 1.161 85 W HN 0.377 nan 8.180 nan 0.000 0.476 86 E N -0.063 120.105 120.200 -0.054 0.000 2.118 86 E HA -0.293 4.057 4.350 -0.000 0.000 0.195 86 E C 2.339 178.765 176.600 -0.291 0.000 0.992 86 E CA 2.137 58.368 56.400 -0.281 0.000 0.804 86 E CB -0.421 29.288 29.700 0.015 0.000 0.741 86 E HN 0.313 nan 8.360 nan 0.000 0.458 87 S N 0.330 115.938 115.700 -0.153 0.000 2.368 87 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 87 S C 1.913 176.423 174.600 -0.149 0.000 1.030 87 S CA 0.976 59.112 58.200 -0.106 0.000 0.999 87 S CB -0.453 62.710 63.200 -0.062 0.000 0.844 87 S HN 0.356 nan 8.310 nan 0.000 0.459 88 L N 1.021 122.115 121.223 -0.216 0.000 2.610 88 L HA 0.167 4.507 4.340 -0.000 0.000 0.232 88 L C 0.619 177.314 176.870 -0.291 0.000 1.149 88 L CA 0.067 54.782 54.840 -0.207 0.000 0.872 88 L CB -0.398 41.558 42.059 -0.172 0.000 0.992 88 L HN 0.274 nan 8.230 nan 0.000 0.447 89 Q N 0.910 120.466 119.800 -0.408 0.000 2.281 89 Q HA 0.036 4.376 4.340 -0.000 0.000 0.267 89 Q C 0.753 176.626 176.000 -0.210 0.000 1.053 89 Q CA 0.398 55.948 55.803 -0.422 0.000 0.905 89 Q CB 1.190 29.581 28.738 -0.577 0.000 1.195 89 Q HN 0.228 nan 8.270 nan 0.000 0.398 90 K N 1.133 121.440 120.400 -0.154 0.000 2.365 90 K HA -0.022 4.298 4.320 -0.000 0.000 0.199 90 K C 0.118 176.695 176.600 -0.038 0.000 1.045 90 K CA 0.662 56.904 56.287 -0.074 0.000 0.962 90 K CB 0.568 33.034 32.500 -0.057 0.000 0.759 90 K HN 0.352 nan 8.250 nan 0.000 0.469 91 E N -0.193 119.969 120.200 -0.064 0.000 2.176 91 E HA 0.052 4.402 4.350 -0.000 0.000 0.267 91 E C -1.489 175.106 176.600 -0.009 0.000 0.893 91 E CA -0.853 55.544 56.400 -0.006 0.000 0.761 91 E CB 0.868 30.555 29.700 -0.021 0.000 1.133 91 E HN 0.054 nan 8.360 nan 0.000 0.409 92 W N 4.210 125.481 121.300 -0.049 0.000 2.417 92 W HA 0.029 4.689 4.660 0.000 0.000 0.332 92 W C -0.218 176.272 176.519 -0.048 0.000 1.413 92 W CA 0.162 57.484 57.345 -0.039 0.000 1.299 92 W CB 0.390 29.871 29.460 0.034 0.000 1.304 92 W HN 0.083 nan 8.180 nan 0.000 0.565 93 K N 5.012 124.777 120.400 -1.058 0.000 2.183 93 K HA 0.193 4.513 4.320 -0.000 0.000 0.274 93 K C -0.237 175.482 176.600 -1.468 0.000 1.009 93 K CA -0.504 55.210 56.287 -0.955 0.000 0.888 93 K CB 0.861 33.072 32.500 -0.482 0.000 1.078 93 K HN 0.416 nan 8.250 nan 0.000 0.459 94 E N 0.300 119.866 120.200 -1.057 0.000 2.418 94 E HA -0.014 4.336 4.350 -0.000 0.000 0.261 94 E C 0.757 177.150 176.600 -0.346 0.000 1.070 94 E CA 0.505 56.469 56.400 -0.727 0.000 0.931 94 E CB 0.357 29.902 29.700 -0.259 0.000 0.954 94 E HN 0.519 nan 8.360 nan 0.000 0.439 95 T N 1.658 116.143 114.554 -0.115 0.000 2.788 95 T HA -0.174 4.175 4.350 -0.000 0.000 0.268 95 T C 1.642 176.354 174.700 0.021 0.000 1.044 95 T CA 0.888 63.017 62.100 0.048 0.000 1.139 95 T CB -0.143 68.910 68.868 0.308 0.000 0.867 95 T HN 0.306 nan 8.240 nan 0.000 0.454 96 L N 1.557 122.801 121.223 0.035 0.000 2.013 96 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 96 L C 2.119 178.943 176.870 -0.076 0.000 1.073 96 L CA 1.863 56.678 54.840 -0.042 0.000 0.753 96 L CB -0.609 41.470 42.059 0.033 0.000 0.890 96 L HN 0.124 nan 8.230 nan 0.000 0.432 97 K N -1.214 119.162 120.400 -0.041 0.000 2.147 97 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 97 K C 1.889 178.523 176.600 0.058 0.000 1.049 97 K CA 1.404 57.694 56.287 0.004 0.000 0.936 97 K CB -0.262 32.233 32.500 -0.007 0.000 0.722 97 K HN 0.304 nan 8.250 nan 0.000 0.446 98 V N 1.612 121.563 119.914 0.062 0.000 2.548 98 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 98 V C 2.114 178.314 176.094 0.176 0.000 1.055 98 V CA 1.336 63.750 62.300 0.189 0.000 1.065 98 V CB -0.392 31.539 31.823 0.180 0.000 0.681 98 V HN 0.242 nan 8.190 nan 0.000 0.462 99 L N -0.585 120.621 121.223 -0.029 0.000 2.005 99 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 99 L C 2.811 179.634 176.870 -0.078 0.000 1.072 99 L CA 1.681 56.404 54.840 -0.196 0.000 0.744 99 L CB -0.567 41.014 42.059 -0.797 0.000 0.895 99 L HN 0.185 nan 8.230 nan 0.000 0.433 100 R N -0.907 119.551 120.500 -0.070 0.000 2.097 100 R HA -0.274 4.066 4.340 -0.000 0.000 0.236 100 R C 2.331 178.618 176.300 -0.022 0.000 1.135 100 R CA 2.089 58.238 56.100 0.082 0.000 0.934 100 R CB -0.847 29.498 30.300 0.074 0.000 0.846 100 R HN 0.385 nan 8.270 nan 0.000 0.431 101 H N 0.078 119.021 119.070 -0.213 0.000 2.325 101 H HA -0.197 4.359 4.556 -0.000 0.000 0.293 101 H C 1.948 176.971 175.328 -0.508 0.000 1.106 101 H CA 2.179 57.921 56.048 -0.511 0.000 1.247 101 H CB -0.093 29.076 29.762 -0.989 0.000 1.359 101 H HN 0.324 nan 8.280 nan 0.000 0.488 102 H N -1.125 117.861 119.070 -0.139 0.000 2.470 102 H HA -0.061 4.495 4.556 -0.000 0.000 0.289 102 H C 2.170 177.457 175.328 -0.068 0.000 1.033 102 H CA 1.218 57.205 56.048 -0.102 0.000 1.331 102 H CB 0.148 29.923 29.762 0.022 0.000 1.414 102 H HN 0.430 nan 8.280 nan 0.000 0.545 103 Q N 1.494 121.348 119.800 0.090 0.000 1.994 103 Q HA -0.106 4.234 4.340 -0.000 0.000 0.198 103 Q C 2.014 178.004 176.000 -0.017 0.000 0.976 103 Q CA 1.487 57.353 55.803 0.106 0.000 0.828 103 Q CB -0.001 28.874 28.738 0.229 0.000 0.894 103 Q HN 0.495 nan 8.270 nan 0.000 0.432 104 E N 0.179 120.329 120.200 -0.083 0.000 2.209 104 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 104 E C 1.809 178.287 176.600 -0.203 0.000 0.993 104 E CA 1.130 57.446 56.400 -0.140 0.000 0.819 104 E CB -0.172 29.424 29.700 -0.172 0.000 0.745 104 E HN 0.312 nan 8.360 nan 0.000 0.477 105 K N 1.227 121.445 120.400 -0.304 0.000 2.155 105 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 105 K C 2.037 178.552 176.600 -0.141 0.000 1.052 105 K CA 0.543 56.648 56.287 -0.303 0.000 0.948 105 K CB 0.074 32.302 32.500 -0.453 0.000 0.728 105 K HN 0.106 nan 8.250 nan 0.000 0.448 106 L N 1.082 122.259 121.223 -0.078 0.000 2.291 106 L HA -0.067 4.273 4.340 -0.000 0.000 0.214 106 L C 0.306 177.161 176.870 -0.026 0.000 1.120 106 L CA 0.865 55.691 54.840 -0.022 0.000 0.799 106 L CB -0.062 42.010 42.059 0.021 0.000 0.925 106 L HN 0.144 nan 8.230 nan 0.000 0.446 107 E N 0.600 120.773 120.200 -0.044 0.000 2.069 107 E HA 0.544 4.894 4.350 -0.000 0.000 0.254 107 E C -0.181 176.390 176.600 -0.049 0.000 1.088 107 E CA -0.166 56.212 56.400 -0.037 0.000 1.017 107 E CB 0.510 30.189 29.700 -0.035 0.000 1.226 107 E HN 0.321 nan 8.360 nan 0.000 0.458 149 P HA 0.237 nan 4.420 nan 0.000 0.267 149 P C -0.719 176.628 177.300 0.079 0.000 1.200 149 P CA -0.020 63.120 63.100 0.067 0.000 0.772 149 P CB 0.447 32.190 31.700 0.072 0.000 0.855 150 K N 1.152 121.611 120.400 0.098 0.000 2.211 150 K HA 0.383 4.703 4.320 -0.000 0.000 0.275 150 K C -0.630 176.053 176.600 0.139 0.000 1.024 150 K CA -0.921 55.432 56.287 0.110 0.000 0.887 150 K CB 1.714 34.281 32.500 0.113 0.000 1.084 150 K HN 0.182 nan 8.250 nan 0.000 0.463 151 V N 4.781 124.803 119.914 0.180 0.000 2.488 151 V HA 0.167 4.287 4.120 -0.000 0.000 0.277 151 V C -0.724 175.506 176.094 0.226 0.000 1.046 151 V CA -0.022 62.396 62.300 0.197 0.000 0.986 151 V CB 0.398 32.353 31.823 0.220 0.000 0.989 151 V HN 0.593 nan 8.190 nan 0.000 0.475 152 K N 5.877 126.368 120.400 0.152 0.000 2.316 152 K HA 0.445 4.765 4.320 -0.000 0.000 0.251 152 K C -0.970 175.683 176.600 0.087 0.000 0.934 152 K CA -0.958 55.410 56.287 0.135 0.000 0.802 152 K CB 2.369 34.921 32.500 0.086 0.000 1.171 152 K HN 0.602 nan 8.250 nan 0.000 0.426 153 L N 3.387 124.658 121.223 0.081 0.000 2.361 153 L HA 0.207 4.547 4.340 -0.000 0.000 0.278 153 L C -0.392 176.482 176.870 0.007 0.000 1.113 153 L CA 0.044 54.913 54.840 0.048 0.000 0.849 153 L CB 0.140 42.240 42.059 0.068 0.000 1.155 153 L HN 0.494 nan 8.230 nan 0.000 0.452 154 L N 6.367 127.567 121.223 -0.038 0.000 2.312 154 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 154 L C -0.369 176.440 176.870 -0.101 0.000 1.070 154 L CA -0.311 54.453 54.840 -0.127 0.000 0.805 154 L CB 0.881 42.750 42.059 -0.317 0.000 1.174 154 L HN 1.031 nan 8.230 nan 0.000 0.434 155 C N 1.825 121.057 119.300 -0.113 0.000 3.249 155 C HA 0.813 5.273 4.460 -0.000 0.000 0.350 155 C C 0.091 175.004 174.990 -0.129 0.000 1.431 155 C CA -0.344 58.615 59.018 -0.097 0.000 1.209 155 C CB 0.874 28.570 27.740 -0.072 0.000 1.546 155 C HN 0.899 nan 8.230 nan 0.000 0.450 156 G N -0.509 108.212 108.800 -0.132 0.000 2.552 156 G HA2 0.675 4.634 3.960 -0.000 0.000 0.324 156 G HA3 0.675 4.634 3.960 -0.000 0.000 0.324 156 G C 0.838 175.628 174.900 -0.183 0.000 1.217 156 G CA -0.101 44.907 45.100 -0.153 0.000 0.989 156 G HN 1.930 nan 8.290 nan 0.000 0.490 157 A N -0.384 122.323 122.820 -0.187 0.000 2.019 157 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 157 A C 1.906 179.329 177.584 -0.269 0.000 1.164 157 A CA 2.036 53.939 52.037 -0.223 0.000 0.644 157 A CB -0.417 18.470 19.000 -0.188 0.000 0.805 157 A HN 0.577 nan 8.150 nan 0.000 0.449 158 D N -0.071 120.203 120.400 -0.209 0.000 2.103 158 D HA -0.193 4.447 4.640 -0.000 0.000 0.190 158 D C 1.906 178.077 176.300 -0.215 0.000 0.997 158 D CA 1.509 55.395 54.000 -0.190 0.000 0.833 158 D CB -0.480 40.247 40.800 -0.121 0.000 0.961 158 D HN 0.432 nan 8.370 nan 0.000 0.447 159 L N 0.366 121.481 121.223 -0.180 0.000 2.013 159 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 159 L C 2.428 179.021 176.870 -0.462 0.000 1.073 159 L CA 0.976 55.723 54.840 -0.155 0.000 0.753 159 L CB -0.209 41.805 42.059 -0.076 0.000 0.890 159 L HN 0.042 nan 8.230 nan 0.000 0.432 160 L N -0.251 120.613 121.223 -0.597 0.000 2.017 160 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 160 L C 2.375 178.654 176.870 -0.986 0.000 1.073 160 L CA 1.875 56.155 54.840 -0.932 0.000 0.745 160 L CB -0.681 41.062 42.059 -0.526 0.000 0.894 160 L HN 0.314 nan 8.230 nan 0.000 0.432 161 E N -0.563 119.078 120.200 -0.932 0.000 2.204 161 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 161 E C 2.107 178.367 176.600 -0.566 0.000 0.989 161 E CA 1.204 56.827 56.400 -1.296 0.000 0.824 161 E CB -0.298 28.881 29.700 -0.868 0.000 0.756 161 E HN 0.737 nan 8.360 nan 0.000 0.477 162 S N 0.555 116.082 115.700 -0.288 0.000 2.500 162 S HA -0.090 4.380 4.470 -0.000 0.000 0.239 162 S C 1.698 176.483 174.600 0.309 0.000 0.989 162 S CA 0.397 58.641 58.200 0.074 0.000 0.951 162 S CB -0.783 62.559 63.200 0.237 0.000 0.759 162 S HN 0.286 nan 8.310 nan 0.000 0.523 163 F N 1.308 121.218 119.950 -0.067 0.000 2.408 163 F HA 0.004 4.530 4.527 -0.000 0.000 0.300 163 F C 2.559 178.469 175.800 0.184 0.000 1.090 163 F CA 0.347 58.265 58.000 -0.136 0.000 1.427 163 F CB -0.108 38.815 39.000 -0.127 0.000 1.070 163 F HN 0.428 nan 8.300 nan 0.000 0.549 164 A N -0.245 122.838 122.820 0.438 0.000 2.308 164 A HA 0.191 4.511 4.320 -0.000 0.000 0.217 164 A C 0.662 178.395 177.584 0.249 0.000 1.216 164 A CA 0.010 52.260 52.037 0.355 0.000 0.864 164 A CB -0.380 18.875 19.000 0.426 0.000 0.902 164 A HN -0.010 nan 8.150 nan 0.000 0.499 165 V N 2.286 122.355 119.914 0.259 0.000 2.479 165 V HA 0.130 4.250 4.120 -0.000 0.000 0.281 165 V C -2.278 173.930 176.094 0.190 0.000 1.031 165 V CA -1.278 61.137 62.300 0.192 0.000 1.038 165 V CB 0.486 32.419 31.823 0.183 0.000 0.981 165 V HN 0.238 nan 8.190 nan 0.000 0.478 166 P HA 0.012 nan 4.420 nan 0.000 0.258 166 P C 0.486 177.841 177.300 0.092 0.000 1.172 166 P CA 0.626 63.788 63.100 0.103 0.000 0.762 166 P CB 0.035 31.775 31.700 0.067 0.000 0.764 167 N N 0.382 119.143 118.700 0.102 0.000 2.863 167 N HA -0.208 4.532 4.740 -0.000 0.000 0.245 167 N C 0.640 176.188 175.510 0.064 0.000 1.001 167 N CA 0.589 53.685 53.050 0.077 0.000 0.901 167 N CB -1.474 37.033 38.487 0.034 0.000 1.124 167 N HN 0.307 nan 8.380 nan 0.000 0.582 168 L N -1.320 119.973 121.223 0.116 0.000 2.240 168 L HA 0.152 4.492 4.340 -0.000 0.000 0.211 168 L C 0.120 176.894 176.870 -0.160 0.000 1.106 168 L CA 1.355 56.196 54.840 0.002 0.000 0.793 168 L CB 0.051 42.193 42.059 0.138 0.000 0.927 168 L HN 0.285 nan 8.230 nan 0.000 0.446 169 W N -0.114 121.256 121.300 0.116 0.000 2.883 169 W HA 0.439 5.099 4.660 -0.000 0.000 0.335 169 W C -0.245 176.299 176.519 0.041 0.000 1.083 169 W CA -0.938 56.461 57.345 0.089 0.000 1.233 169 W CB 0.885 30.364 29.460 0.031 0.000 1.412 169 W HN -0.383 nan 8.180 nan 0.000 0.490 170 K N 1.561 122.110 120.400 0.247 0.000 2.383 170 K HA 0.091 4.411 4.320 -0.000 0.000 0.286 170 K C 1.217 177.889 176.600 0.119 0.000 1.051 170 K CA 0.205 56.581 56.287 0.149 0.000 0.974 170 K CB 1.084 33.655 32.500 0.117 0.000 0.968 170 K HN 0.621 nan 8.250 nan 0.000 0.475 171 S N 2.685 118.431 115.700 0.077 0.000 2.402 171 S HA -0.230 4.240 4.470 -0.000 0.000 0.233 171 S C 1.214 175.809 174.600 -0.009 0.000 1.030 171 S CA 1.459 59.671 58.200 0.020 0.000 1.003 171 S CB -0.252 62.962 63.200 0.023 0.000 0.813 171 S HN 0.636 nan 8.310 nan 0.000 0.477 172 E N 1.666 121.877 120.200 0.018 0.000 2.274 172 E HA 0.000 4.350 4.350 -0.000 0.000 0.194 172 E C 1.431 178.036 176.600 0.008 0.000 0.996 172 E CA 1.004 57.410 56.400 0.011 0.000 0.840 172 E CB -0.382 29.334 29.700 0.027 0.000 0.772 172 E HN 0.483 nan 8.360 nan 0.000 0.491 173 D N 0.433 120.854 120.400 0.034 0.000 2.117 173 D HA -0.068 4.572 4.640 -0.000 0.000 0.198 173 D C 1.810 178.089 176.300 -0.035 0.000 0.982 173 D CA 0.759 54.797 54.000 0.064 0.000 0.828 173 D CB -0.084 40.825 40.800 0.181 0.000 0.967 173 D HN 0.158 nan 8.370 nan 0.000 0.464 174 I N 0.592 121.052 120.570 -0.183 0.000 2.113 174 I HA -0.287 3.883 4.170 -0.000 0.000 0.238 174 I C 2.275 178.230 176.117 -0.270 0.000 1.070 174 I CA 1.198 62.198 61.300 -0.499 0.000 1.332 174 I CB -0.548 37.039 38.000 -0.689 0.000 1.044 174 I HN 0.008 nan 8.210 nan 0.000 0.402 175 T N 0.293 114.745 114.554 -0.170 0.000 2.624 175 T HA -0.292 4.058 4.350 -0.000 0.000 0.268 175 T C 1.859 176.459 174.700 -0.167 0.000 1.041 175 T CA 1.643 63.651 62.100 -0.154 0.000 1.159 175 T CB -0.376 68.443 68.868 -0.081 0.000 0.863 175 T HN 0.415 nan 8.240 nan 0.000 0.434 176 Q N -0.099 119.660 119.800 -0.068 0.000 2.167 176 Q HA 0.021 4.361 4.340 -0.000 0.000 0.202 176 Q C 2.409 178.468 176.000 0.097 0.000 0.970 176 Q CA 0.966 56.772 55.803 0.006 0.000 0.855 176 Q CB -0.295 28.486 28.738 0.072 0.000 0.911 176 Q HN 0.554 nan 8.270 nan 0.000 0.438 177 I N 0.361 120.975 120.570 0.072 0.000 2.202 177 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 177 I C 2.427 178.622 176.117 0.129 0.000 1.091 177 I CA 1.110 62.501 61.300 0.151 0.000 1.368 177 I CB -0.449 37.590 38.000 0.066 0.000 1.058 177 I HN 0.135 nan 8.210 nan 0.000 0.410 178 V N -0.848 119.068 119.914 0.004 0.000 2.548 178 V HA -0.066 4.054 4.120 -0.000 0.000 0.249 178 V C 2.465 178.501 176.094 -0.097 0.000 1.055 178 V CA 1.478 63.772 62.300 -0.011 0.000 1.065 178 V CB -1.112 30.706 31.823 -0.009 0.000 0.681 178 V HN 0.304 nan 8.190 nan 0.000 0.462 179 A N 1.254 123.913 122.820 -0.269 0.000 1.874 179 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 179 A C 2.011 179.541 177.584 -0.091 0.000 1.189 179 A CA 1.683 53.540 52.037 -0.300 0.000 0.615 179 A CB -0.634 18.094 19.000 -0.454 0.000 0.830 179 A HN 0.602 nan 8.150 nan 0.000 0.443 180 N N -2.208 116.448 118.700 -0.073 0.000 2.373 180 N HA 0.113 4.853 4.740 -0.000 0.000 0.181 180 N C 0.640 175.915 175.510 -0.391 0.000 1.082 180 N CA 0.856 53.783 53.050 -0.204 0.000 0.885 180 N CB 0.048 38.386 38.487 -0.250 0.000 0.977 180 N HN 0.648 nan 8.380 nan 0.000 0.462 181 Y N -0.239 120.073 120.300 0.020 0.000 3.105 181 Y HA 0.479 5.029 4.550 -0.000 0.000 0.216 181 Y C 1.261 177.196 175.900 0.058 0.000 0.943 181 Y CA 0.357 58.485 58.100 0.046 0.000 1.535 181 Y CB 0.253 38.746 38.460 0.055 0.000 1.475 181 Y HN -0.012 nan 8.280 nan 0.000 0.435 182 G N 0.504 109.442 108.800 0.229 0.000 2.528 182 G HA2 0.113 4.073 3.960 -0.000 0.000 0.681 182 G HA3 0.113 4.073 3.960 -0.000 0.000 0.681 182 G C -1.865 173.114 174.900 0.132 0.000 1.340 182 G CA -1.032 44.157 45.100 0.150 0.000 0.855 182 G HN 0.162 nan 8.290 nan 0.000 0.649 183 L N 1.183 122.459 121.223 0.089 0.000 2.365 183 L HA 0.669 5.009 4.340 -0.000 0.000 0.273 183 L C 0.170 177.067 176.870 0.045 0.000 1.000 183 L CA -1.019 53.853 54.840 0.054 0.000 0.819 183 L CB 2.017 44.090 42.059 0.025 0.000 1.284 183 L HN 0.499 nan 8.230 nan 0.000 0.418 184 I N 2.835 123.410 120.570 0.009 0.000 2.405 184 I HA 0.202 4.372 4.170 -0.000 0.000 0.280 184 I C -0.558 175.504 176.117 -0.091 0.000 1.027 184 I CA -0.300 60.985 61.300 -0.026 0.000 1.161 184 I CB 1.655 39.629 38.000 -0.042 0.000 1.300 184 I HN 0.536 nan 8.210 nan 0.000 0.463 185 C N 8.127 127.356 119.300 -0.117 0.000 2.239 185 C HA 0.566 5.026 4.460 -0.000 0.000 0.323 185 C C 0.280 175.163 174.990 -0.178 0.000 1.205 185 C CA -0.263 58.668 59.018 -0.145 0.000 1.584 185 C CB 0.028 27.686 27.740 -0.138 0.000 2.201 185 C HN 0.541 nan 8.230 nan 0.000 0.475 186 V N 6.108 125.917 119.914 -0.175 0.000 2.607 186 V HA 0.743 4.863 4.120 -0.000 0.000 0.289 186 V C 0.563 176.547 176.094 -0.184 0.000 1.053 186 V CA 0.296 62.485 62.300 -0.185 0.000 0.996 186 V CB 1.692 33.421 31.823 -0.157 0.000 0.995 186 V HN 0.981 nan 8.190 nan 0.000 0.476 187 T N 3.429 117.857 114.554 -0.210 0.000 2.907 187 T HA 0.260 4.610 4.350 -0.000 0.000 0.344 187 T C 0.452 174.998 174.700 -0.257 0.000 1.675 187 T CA -0.561 61.415 62.100 -0.206 0.000 1.076 187 T CB 1.353 70.110 68.868 -0.184 0.000 1.483 187 T HN 0.786 nan 8.240 nan 0.000 0.487 188 R N 1.778 122.147 120.500 -0.218 0.000 2.173 188 R HA 0.389 4.729 4.340 -0.000 0.000 0.208 188 R C 0.633 176.808 176.300 -0.209 0.000 1.035 188 R CA 0.853 56.813 56.100 -0.235 0.000 1.004 188 R CB -0.253 29.957 30.300 -0.150 0.000 0.917 188 R HN 0.474 nan 8.270 nan 0.000 0.462 189 A N 1.431 124.156 122.820 -0.160 0.000 3.000 189 A HA 0.498 4.818 4.320 -0.000 0.000 0.315 189 A C 1.023 178.535 177.584 -0.121 0.000 1.434 189 A CA -0.174 51.794 52.037 -0.115 0.000 1.108 189 A CB 0.384 19.333 19.000 -0.084 0.000 1.171 189 A HN 0.428 nan 8.150 nan 0.000 0.524 190 G N 0.873 109.583 108.800 -0.149 0.000 2.418 190 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 190 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 190 G C 1.357 176.229 174.900 -0.047 0.000 1.158 190 G CA 0.919 45.943 45.100 -0.127 0.000 0.771 190 G HN 0.663 nan 8.290 nan 0.000 0.545 191 N N 0.391 119.080 118.700 -0.019 0.000 2.381 191 N HA -0.107 4.633 4.740 -0.000 0.000 0.182 191 N C 1.693 177.223 175.510 0.033 0.000 1.025 191 N CA 0.970 54.031 53.050 0.018 0.000 0.888 191 N CB -0.058 38.442 38.487 0.022 0.000 0.965 191 N HN 0.173 nan 8.380 nan 0.000 0.438 192 D N 0.744 121.148 120.400 0.007 0.000 2.088 192 D HA -0.095 4.545 4.640 -0.000 0.000 0.191 192 D C 1.830 178.160 176.300 0.051 0.000 0.992 192 D CA 1.646 55.653 54.000 0.012 0.000 0.831 192 D CB -0.247 40.528 40.800 -0.042 0.000 0.973 192 D HN 0.272 nan 8.370 nan 0.000 0.447 193 A N 0.267 123.092 122.820 0.010 0.000 1.902 193 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 193 A C 2.137 179.793 177.584 0.121 0.000 1.181 193 A CA 1.489 53.550 52.037 0.039 0.000 0.623 193 A CB -0.542 18.434 19.000 -0.040 0.000 0.818 193 A HN 0.258 nan 8.150 nan 0.000 0.443 194 Q N -0.387 119.470 119.800 0.095 0.000 2.079 194 Q HA -0.183 4.156 4.340 -0.000 0.000 0.200 194 Q C 2.109 178.236 176.000 0.212 0.000 0.974 194 Q CA 1.802 57.688 55.803 0.137 0.000 0.840 194 Q CB -0.354 28.445 28.738 0.101 0.000 0.898 194 Q HN 0.801 nan 8.270 nan 0.000 0.430 195 K N 0.113 120.626 120.400 0.187 0.000 2.057 195 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 195 K C 1.982 178.751 176.600 0.282 0.000 1.049 195 K CA 0.934 57.360 56.287 0.231 0.000 0.931 195 K CB -0.247 32.351 32.500 0.164 0.000 0.714 195 K HN 0.027 nan 8.250 nan 0.000 0.440 196 F N 1.622 121.635 119.950 0.105 0.000 2.126 196 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 196 F C 1.730 177.593 175.800 0.106 0.000 1.096 196 F CA 1.457 59.502 58.000 0.075 0.000 1.255 196 F CB -0.096 38.912 39.000 0.014 0.000 0.997 196 F HN 0.006 nan 8.300 nan 0.000 0.479 197 I N -1.098 119.582 120.570 0.182 0.000 2.252 197 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 197 I C 2.303 178.558 176.117 0.231 0.000 1.102 197 I CA 1.566 62.958 61.300 0.152 0.000 1.385 197 I CB -0.757 37.359 38.000 0.193 0.000 1.064 197 I HN 0.228 nan 8.210 nan 0.000 0.414 198 Y N 1.868 122.294 120.300 0.210 0.000 2.274 198 Y HA -0.242 4.308 4.550 -0.000 0.000 0.290 198 Y C 2.238 178.118 175.900 -0.032 0.000 1.145 198 Y CA 1.639 59.850 58.100 0.185 0.000 1.203 198 Y CB -0.287 38.226 38.460 0.088 0.000 0.984 198 Y HN 0.164 nan 8.280 nan 0.000 0.533 199 E N -0.154 119.881 120.200 -0.274 0.000 2.358 199 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 199 E C 0.294 176.670 176.600 -0.374 0.000 1.010 199 E CA 0.570 56.718 56.400 -0.419 0.000 0.856 199 E CB 0.047 29.640 29.700 -0.177 0.000 0.795 199 E HN 0.226 nan 8.360 nan 0.000 0.504 200 S N 0.348 115.864 115.700 -0.307 0.000 2.438 200 S HA 0.085 4.555 4.470 -0.000 0.000 0.316 200 S C 0.156 174.701 174.600 -0.092 0.000 1.084 200 S CA -0.806 57.259 58.200 -0.224 0.000 1.107 200 S CB 1.160 64.201 63.200 -0.264 0.000 0.981 200 S HN -0.070 nan 8.310 nan 0.000 0.466 201 D N 3.602 123.946 120.400 -0.094 0.000 2.133 201 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 201 D C 1.947 178.293 176.300 0.077 0.000 0.997 201 D CA 1.534 55.523 54.000 -0.019 0.000 0.840 201 D CB -0.135 40.638 40.800 -0.045 0.000 0.947 201 D HN 0.467 nan 8.370 nan 0.000 0.452 202 V N 0.506 120.456 119.914 0.061 0.000 2.270 202 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 202 V C 2.586 178.801 176.094 0.201 0.000 1.043 202 V CA 1.214 63.594 62.300 0.133 0.000 1.014 202 V CB -0.648 31.225 31.823 0.083 0.000 0.645 202 V HN 0.226 nan 8.190 nan 0.000 0.447 203 L N -0.871 120.431 121.223 0.133 0.000 2.046 203 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 203 L C 2.503 179.452 176.870 0.131 0.000 1.077 203 L CA 2.091 57.018 54.840 0.145 0.000 0.747 203 L CB -0.677 41.449 42.059 0.112 0.000 0.896 203 L HN 0.570 nan 8.230 nan 0.000 0.432 204 W N 2.253 123.538 121.300 -0.024 0.000 2.335 204 W HA -0.286 4.374 4.660 -0.000 0.000 0.311 204 W C 2.478 178.962 176.519 -0.059 0.000 1.213 204 W CA 2.044 59.367 57.345 -0.036 0.000 1.274 204 W CB -0.159 29.257 29.460 -0.073 0.000 1.148 204 W HN 0.159 nan 8.180 nan 0.000 0.498 205 K N -0.528 119.900 120.400 0.048 0.000 2.152 205 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 205 K C 1.249 177.550 176.600 -0.498 0.000 1.048 205 K CA 1.606 57.769 56.287 -0.208 0.000 0.933 205 K CB -0.502 31.855 32.500 -0.238 0.000 0.721 205 K HN 0.188 nan 8.250 nan 0.000 0.447 206 H N -0.180 118.838 119.070 -0.086 0.000 2.469 206 H HA 0.084 4.640 4.556 -0.000 0.000 0.286 206 H C 1.158 176.392 175.328 -0.157 0.000 1.106 206 H CA 0.030 56.021 56.048 -0.095 0.000 1.055 206 H CB 0.448 30.187 29.762 -0.038 0.000 1.618 206 H HN 0.323 nan 8.280 nan 0.000 0.559 207 R N 1.024 121.385 120.500 -0.231 0.000 2.139 207 R HA -0.149 4.191 4.340 -0.000 0.000 0.243 207 R C 1.663 177.814 176.300 -0.248 0.000 1.145 207 R CA 1.889 57.814 56.100 -0.292 0.000 0.976 207 R CB -0.433 29.507 30.300 -0.599 0.000 0.866 207 R HN 0.161 nan 8.270 nan 0.000 0.449 208 S N -0.443 115.132 115.700 -0.208 0.000 2.474 208 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 208 S C 1.371 175.850 174.600 -0.202 0.000 0.997 208 S CA 1.096 59.198 58.200 -0.163 0.000 0.949 208 S CB -0.357 62.795 63.200 -0.080 0.000 0.766 208 S HN 0.593 nan 8.310 nan 0.000 0.517 209 N N 0.138 118.745 118.700 -0.156 0.000 2.203 209 N HA 0.330 5.070 4.740 -0.000 0.000 0.207 209 N C -0.805 174.581 175.510 -0.207 0.000 1.130 209 N CA -0.047 52.927 53.050 -0.126 0.000 0.861 209 N CB 0.352 38.856 38.487 0.028 0.000 1.005 209 N HN 0.400 nan 8.380 nan 0.000 0.507 210 I N 2.036 122.428 120.570 -0.298 0.000 2.428 210 I HA 0.174 4.344 4.170 -0.000 0.000 0.279 210 I C -0.595 175.358 176.117 -0.272 0.000 1.040 210 I CA -0.569 60.617 61.300 -0.190 0.000 1.171 210 I CB 0.644 38.596 38.000 -0.079 0.000 1.312 210 I HN 0.018 nan 8.210 nan 0.000 0.470 211 H N 5.673 124.720 119.070 -0.039 0.000 2.705 211 H HA 0.262 4.818 4.556 -0.000 0.000 0.291 211 H C -0.295 174.906 175.328 -0.212 0.000 1.085 211 H CA -0.425 55.573 56.048 -0.083 0.000 1.357 211 H CB 1.713 31.455 29.762 -0.034 0.000 1.419 211 H HN 0.186 nan 8.280 nan 0.000 0.462 212 V N 5.474 125.316 119.914 -0.120 0.000 2.385 212 V HA 0.046 4.166 4.120 -0.000 0.000 0.269 212 V C 0.417 176.312 176.094 -0.331 0.000 1.043 212 V CA -0.526 61.665 62.300 -0.181 0.000 0.906 212 V CB 1.150 32.911 31.823 -0.103 0.000 0.995 212 V HN 0.438 nan 8.190 nan 0.000 0.467 213 V N 6.123 125.803 119.914 -0.390 0.000 2.328 213 V HA 0.350 4.470 4.120 -0.000 0.000 0.278 213 V C 0.305 176.217 176.094 -0.304 0.000 1.021 213 V CA -0.932 61.094 62.300 -0.457 0.000 0.838 213 V CB 1.168 32.715 31.823 -0.460 0.000 0.999 213 V HN 0.817 nan 8.190 nan 0.000 0.447 214 N N 4.280 122.807 118.700 -0.287 0.000 2.508 214 N HA 0.277 5.017 4.740 -0.000 0.000 0.264 214 N C -0.144 175.047 175.510 -0.531 0.000 1.216 214 N CA -0.280 52.470 53.050 -0.501 0.000 0.943 214 N CB 1.519 39.557 38.487 -0.748 0.000 1.113 214 N HN 0.891 nan 8.380 nan 0.000 0.447 215 E N -0.353 119.483 120.200 -0.606 0.000 2.216 215 E HA 0.264 4.614 4.350 -0.000 0.000 0.260 215 E C -0.685 175.644 176.600 -0.452 0.000 0.880 215 E CA -0.808 55.368 56.400 -0.373 0.000 0.765 215 E CB 0.203 29.787 29.700 -0.195 0.000 1.174 215 E HN 0.532 nan 8.360 nan 0.000 0.417 216 W N 3.010 124.314 121.300 0.007 0.000 3.139 216 W HA 0.328 4.988 4.660 -0.000 0.000 0.260 216 W C 0.100 176.623 176.519 0.006 0.000 1.312 216 W CA -0.465 56.884 57.345 0.007 0.000 1.606 216 W CB 0.400 29.868 29.460 0.013 0.000 1.118 216 W HN 0.392 nan 8.180 nan 0.000 0.675 217 I N 2.164 122.823 120.570 0.149 0.000 2.276 217 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 217 I C 0.809 176.952 176.117 0.044 0.000 1.109 217 I CA -0.783 60.577 61.300 0.100 0.000 1.229 217 I CB 0.144 38.194 38.000 0.083 0.000 1.452 217 I HN -0.158 nan 8.210 nan 0.000 0.497 218 A N 5.263 128.109 122.820 0.044 0.000 2.899 218 A HA -0.026 4.294 4.320 -0.000 0.000 0.290 218 A C 0.097 177.681 177.584 0.001 0.000 1.768 218 A CA 0.511 52.555 52.037 0.011 0.000 1.304 218 A CB -0.907 18.107 19.000 0.023 0.000 0.990 218 A HN 0.716 nan 8.150 nan 0.000 0.596 219 N N 1.592 120.283 118.700 -0.013 0.000 2.399 219 N HA 0.377 5.117 4.740 -0.000 0.000 0.284 219 N C -1.581 173.904 175.510 -0.041 0.000 1.025 219 N CA -0.596 52.444 53.050 -0.015 0.000 0.885 219 N CB 1.634 40.121 38.487 -0.000 0.000 1.339 219 N HN 0.535 nan 8.380 nan 0.000 0.487 220 D N 3.266 123.640 120.400 -0.044 0.000 2.552 220 D HA 0.160 4.800 4.640 -0.000 0.000 0.285 220 D C -0.387 175.876 176.300 -0.063 0.000 1.206 220 D CA -0.189 53.771 54.000 -0.067 0.000 0.826 220 D CB -0.008 40.753 40.800 -0.066 0.000 1.179 220 D HN 0.410 nan 8.370 nan 0.000 0.508 221 I N 2.008 122.540 120.570 -0.065 0.000 2.270 221 I HA -0.013 4.157 4.170 -0.000 0.000 0.300 221 I C 1.111 177.179 176.117 -0.081 0.000 1.186 221 I CA -0.170 61.100 61.300 -0.051 0.000 1.431 221 I CB -0.129 37.856 38.000 -0.025 0.000 1.485 221 I HN 0.189 nan 8.210 nan 0.000 0.650 222 S N 2.638 118.293 115.700 -0.076 0.000 2.585 222 S HA 0.171 4.641 4.470 -0.000 0.000 0.273 222 S C 1.245 175.816 174.600 -0.048 0.000 1.339 222 S CA -0.647 57.504 58.200 -0.081 0.000 1.028 222 S CB 1.635 64.793 63.200 -0.069 0.000 0.906 222 S HN 0.505 nan 8.310 nan 0.000 0.528 223 S N 2.118 117.807 115.700 -0.017 0.000 2.370 223 S HA -0.109 4.361 4.470 -0.000 0.000 0.226 223 S C 1.992 176.542 174.600 -0.083 0.000 1.033 223 S CA 1.763 59.952 58.200 -0.018 0.000 1.011 223 S CB -0.935 62.282 63.200 0.027 0.000 0.852 223 S HN 0.889 nan 8.310 nan 0.000 0.457 224 T N 2.285 116.803 114.554 -0.060 0.000 2.665 224 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 224 T C 1.708 176.367 174.700 -0.068 0.000 1.035 224 T CA 1.354 63.417 62.100 -0.062 0.000 1.151 224 T CB -0.267 68.576 68.868 -0.042 0.000 0.862 224 T HN 0.445 nan 8.240 nan 0.000 0.438 225 K N 0.237 120.602 120.400 -0.057 0.000 2.288 225 K HA 0.067 4.387 4.320 -0.000 0.000 0.201 225 K C 2.062 178.627 176.600 -0.059 0.000 1.048 225 K CA 0.581 56.838 56.287 -0.049 0.000 0.956 225 K CB -0.056 32.422 32.500 -0.037 0.000 0.746 225 K HN 0.277 nan 8.250 nan 0.000 0.461 226 I N 1.260 121.780 120.570 -0.083 0.000 2.286 226 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 226 I C 2.181 178.205 176.117 -0.154 0.000 1.104 226 I CA 1.280 62.521 61.300 -0.099 0.000 1.397 226 I CB -0.766 37.172 38.000 -0.104 0.000 1.072 226 I HN 0.163 nan 8.210 nan 0.000 0.417 227 R N 0.346 120.702 120.500 -0.239 0.000 2.083 227 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 227 R C 2.351 178.600 176.300 -0.085 0.000 1.137 227 R CA 1.550 57.494 56.100 -0.261 0.000 0.951 227 R CB -0.471 29.668 30.300 -0.270 0.000 0.851 227 R HN 0.262 nan 8.270 nan 0.000 0.434 228 R N 0.917 121.380 120.500 -0.062 0.000 2.080 228 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 228 R C 2.260 178.550 176.300 -0.017 0.000 1.137 228 R CA 1.857 57.941 56.100 -0.027 0.000 0.943 228 R CB -0.452 29.832 30.300 -0.026 0.000 0.846 228 R HN 0.256 nan 8.270 nan 0.000 0.431 229 A N 0.656 123.462 122.820 -0.024 0.000 1.917 229 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 229 A C 2.239 179.823 177.584 0.000 0.000 1.182 229 A CA 1.700 53.731 52.037 -0.011 0.000 0.633 229 A CB -0.674 18.319 19.000 -0.013 0.000 0.819 229 A HN 0.391 nan 8.150 nan 0.000 0.448 230 L N -1.371 119.853 121.223 0.001 0.000 2.056 230 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 230 L C 2.841 179.738 176.870 0.044 0.000 1.078 230 L CA 1.343 56.203 54.840 0.035 0.000 0.749 230 L CB -0.488 41.617 42.059 0.077 0.000 0.901 230 L HN 0.335 nan 8.230 nan 0.000 0.433 231 R N 0.175 120.701 120.500 0.043 0.000 2.117 231 R HA -0.154 4.186 4.340 -0.000 0.000 0.243 231 R C 1.984 178.298 176.300 0.024 0.000 1.143 231 R CA 1.294 57.418 56.100 0.041 0.000 0.968 231 R CB -0.242 30.079 30.300 0.035 0.000 0.863 231 R HN 0.383 nan 8.270 nan 0.000 0.444 232 R N -0.446 120.064 120.500 0.016 0.000 2.320 232 R HA 0.096 4.436 4.340 -0.000 0.000 0.211 232 R C 0.884 177.190 176.300 0.011 0.000 0.931 232 R CA 0.459 56.566 56.100 0.011 0.000 1.071 232 R CB 0.547 30.851 30.300 0.007 0.000 1.025 232 R HN 0.338 nan 8.270 nan 0.000 0.495 233 G N 1.613 110.422 108.800 0.014 0.000 2.203 233 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.263 233 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.263 233 G C -0.099 174.806 174.900 0.009 0.000 1.012 233 G CA 0.241 45.347 45.100 0.011 0.000 0.749 233 G HN 0.390 nan 8.290 nan 0.000 0.512 234 Q N -0.004 119.802 119.800 0.010 0.000 2.260 234 Q HA 0.566 4.906 4.340 -0.000 0.000 0.238 234 Q C 0.709 176.715 176.000 0.010 0.000 0.948 234 Q CA 0.086 55.896 55.803 0.010 0.000 0.895 234 Q CB 1.260 30.004 28.738 0.010 0.000 1.218 234 Q HN 0.322 nan 8.270 nan 0.000 0.470 235 S N 0.979 116.687 115.700 0.013 0.000 2.576 235 S HA 0.227 4.697 4.470 -0.000 0.000 0.276 235 S C 0.469 175.074 174.600 0.008 0.000 1.339 235 S CA -0.505 57.699 58.200 0.007 0.000 1.039 235 S CB 0.189 63.400 63.200 0.017 0.000 0.902 235 S HN 0.635 nan 8.310 nan 0.000 0.516 236 I N 0.668 121.232 120.570 -0.010 0.000 4.102 236 I HA 0.493 4.663 4.170 -0.000 0.000 0.325 236 I C 0.315 176.407 176.117 -0.042 0.000 1.471 236 I CA -0.846 60.450 61.300 -0.006 0.000 1.133 236 I CB 0.075 38.073 38.000 -0.003 0.000 1.184 236 I HN 0.396 nan 8.210 nan 0.000 0.451 237 R N 1.573 122.005 120.500 -0.114 0.000 2.585 237 R HA 0.004 4.344 4.340 -0.000 0.000 0.275 237 R C -0.266 175.854 176.300 -0.301 0.000 1.018 237 R CA 1.083 56.964 56.100 -0.365 0.000 1.072 237 R CB -0.348 29.624 30.300 -0.547 0.000 0.953 237 R HN 0.435 nan 8.270 nan 0.000 0.419 238 Y N 0.850 121.166 120.300 0.026 0.000 4.936 238 Y HA -0.312 4.238 4.550 -0.000 0.000 0.260 238 Y C 0.576 176.492 175.900 0.026 0.000 0.928 238 Y CA 0.713 58.828 58.100 0.025 0.000 1.869 238 Y CB -1.679 36.794 38.460 0.021 0.000 1.344 238 Y HN 0.517 nan 8.280 nan 0.000 0.521 239 L N -0.632 120.653 121.223 0.103 0.000 2.672 239 L HA 0.316 4.656 4.340 -0.000 0.000 0.236 239 L C 0.727 177.635 176.870 0.064 0.000 1.092 239 L CA 0.457 55.344 54.840 0.078 0.000 0.887 239 L CB 0.909 43.000 42.059 0.053 0.000 1.168 239 L HN 0.114 nan 8.230 nan 0.000 0.502 240 V N -4.804 115.139 119.914 0.048 0.000 3.130 240 V HA 0.659 4.779 4.120 -0.000 0.000 0.310 240 V C -2.841 173.273 176.094 0.033 0.000 1.158 240 V CA -2.455 59.877 62.300 0.054 0.000 1.029 240 V CB 1.611 33.466 31.823 0.054 0.000 1.057 240 V HN -0.188 nan 8.190 nan 0.000 0.436 241 P HA 0.252 nan 4.420 nan 0.000 0.269 241 P C -0.037 177.260 177.300 -0.005 0.000 1.215 241 P CA 0.089 63.201 63.100 0.020 0.000 0.780 241 P CB 0.484 32.193 31.700 0.016 0.000 0.898 242 D N 0.928 121.317 120.400 -0.018 0.000 2.133 242 D HA -0.176 4.464 4.640 -0.000 0.000 0.192 242 D C 1.809 178.103 176.300 -0.011 0.000 1.001 242 D CA 1.582 55.557 54.000 -0.041 0.000 0.844 242 D CB -0.487 40.297 40.800 -0.026 0.000 0.944 242 D HN 0.344 nan 8.370 nan 0.000 0.447 243 L N 0.146 121.373 121.223 0.007 0.000 2.131 243 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 243 L C 2.400 179.307 176.870 0.061 0.000 1.092 243 L CA 0.506 55.362 54.840 0.028 0.000 0.759 243 L CB -0.225 41.841 42.059 0.011 0.000 0.903 243 L HN -0.018 nan 8.230 nan 0.000 0.435 244 V N -0.876 119.065 119.914 0.045 0.000 2.591 244 V HA -0.189 3.931 4.120 -0.000 0.000 0.249 244 V C 2.397 178.563 176.094 0.120 0.000 1.053 244 V CA 1.227 63.576 62.300 0.082 0.000 1.068 244 V CB -0.452 31.403 31.823 0.053 0.000 0.689 244 V HN 0.470 nan 8.190 nan 0.000 0.462 245 Q N 0.995 120.828 119.800 0.055 0.000 2.020 245 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 245 Q C 2.162 178.180 176.000 0.030 0.000 0.982 245 Q CA 2.215 58.033 55.803 0.025 0.000 0.838 245 Q CB -0.124 28.585 28.738 -0.048 0.000 0.899 245 Q HN 0.733 nan 8.270 nan 0.000 0.423 246 E N -0.659 119.554 120.200 0.022 0.000 2.110 246 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 246 E C 1.835 178.440 176.600 0.008 0.000 0.988 246 E CA 1.334 57.735 56.400 0.001 0.000 0.804 246 E CB -0.292 29.410 29.700 0.004 0.000 0.745 246 E HN 0.404 nan 8.360 nan 0.000 0.458 247 Y N 1.000 121.277 120.300 -0.038 0.000 2.163 247 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 247 Y C 1.910 177.788 175.900 -0.036 0.000 1.136 247 Y CA 1.457 59.542 58.100 -0.024 0.000 1.147 247 Y CB -0.032 38.470 38.460 0.071 0.000 0.987 247 Y HN -0.049 nan 8.280 nan 0.000 0.509 248 I N 0.126 120.790 120.570 0.158 0.000 2.226 248 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 248 I C 2.490 178.578 176.117 -0.048 0.000 1.100 248 I CA 1.906 63.256 61.300 0.083 0.000 1.374 248 I CB -0.469 37.644 38.000 0.188 0.000 1.057 248 I HN 0.346 nan 8.210 nan 0.000 0.413 249 E N 1.508 121.674 120.200 -0.057 0.000 2.031 249 E HA -0.297 4.053 4.350 -0.000 0.000 0.193 249 E C 2.253 178.756 176.600 -0.162 0.000 0.994 249 E CA 1.409 57.761 56.400 -0.080 0.000 0.800 249 E CB -0.009 29.654 29.700 -0.063 0.000 0.752 249 E HN 0.263 nan 8.360 nan 0.000 0.447 250 K N -0.486 119.748 120.400 -0.276 0.000 2.113 250 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 250 K C 1.275 177.579 176.600 -0.492 0.000 1.047 250 K CA 1.643 57.677 56.287 -0.422 0.000 0.928 250 K CB -0.027 32.111 32.500 -0.603 0.000 0.716 250 K HN 0.311 nan 8.250 nan 0.000 0.446 251 H N -0.079 118.840 119.070 -0.251 0.000 2.594 251 H HA 0.165 4.721 4.556 -0.000 0.000 0.279 251 H C -0.182 175.025 175.328 -0.202 0.000 1.042 251 H CA -0.155 55.739 56.048 -0.255 0.000 1.177 251 H CB 0.201 29.720 29.762 -0.405 0.000 1.524 251 H HN 0.233 nan 8.280 nan 0.000 0.537 252 N N 1.616 120.268 118.700 -0.080 0.000 2.699 252 N HA -0.193 4.547 4.740 -0.000 0.000 0.256 252 N C 1.179 176.632 175.510 -0.094 0.000 0.993 252 N CA 0.259 53.275 53.050 -0.056 0.000 0.759 252 N CB -1.054 37.410 38.487 -0.038 0.000 0.906 252 N HN 0.422 nan 8.380 nan 0.000 0.541 253 L N -1.216 119.911 121.223 -0.159 0.000 2.042 253 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 253 L C 0.640 177.224 176.870 -0.476 0.000 1.076 253 L CA 1.604 56.215 54.840 -0.382 0.000 0.749 253 L CB -0.220 41.523 42.059 -0.527 0.000 0.893 253 L HN 0.258 nan 8.230 nan 0.000 0.432 254 Y N -0.547 119.738 120.300 -0.024 0.000 2.360 254 Y HA 0.416 4.966 4.550 -0.000 0.000 0.337 254 Y C 0.439 176.336 175.900 -0.005 0.000 1.039 254 Y CA -0.501 57.596 58.100 -0.005 0.000 1.109 254 Y CB 1.715 40.179 38.460 0.007 0.000 1.201 254 Y HN -0.006 nan 8.280 nan 0.000 0.458 255 S N -0.893 114.898 115.700 0.152 0.000 2.661 255 S HA 0.287 4.757 4.470 -0.000 0.000 0.268 255 S C 0.100 174.742 174.600 0.071 0.000 1.162 255 S CA -0.662 57.587 58.200 0.082 0.000 0.817 255 S CB 1.022 64.242 63.200 0.034 0.000 1.141 255 S HN 0.413 nan 8.310 nan 0.000 0.477 256 S N 0.579 116.305 115.700 0.043 0.000 2.382 256 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 256 S C 1.589 176.206 174.600 0.029 0.000 1.027 256 S CA 1.595 59.815 58.200 0.032 0.000 0.991 256 S CB -0.579 62.633 63.200 0.020 0.000 0.823 256 S HN 0.737 nan 8.310 nan 0.000 0.469 257 E N 1.153 121.366 120.200 0.023 0.000 2.047 257 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 257 E C 2.283 178.896 176.600 0.021 0.000 0.987 257 E CA 1.366 57.774 56.400 0.015 0.000 0.799 257 E CB -0.124 29.579 29.700 0.005 0.000 0.752 257 E HN 0.617 nan 8.360 nan 0.000 0.449 258 S N 0.407 116.124 115.700 0.029 0.000 2.399 258 S HA -0.193 4.277 4.470 -0.000 0.000 0.231 258 S C 1.880 176.524 174.600 0.073 0.000 1.022 258 S CA 1.366 59.588 58.200 0.037 0.000 0.983 258 S CB -0.156 63.051 63.200 0.013 0.000 0.803 258 S HN 0.154 nan 8.310 nan 0.000 0.480 259 E N 1.633 121.881 120.200 0.081 0.000 2.204 259 E HA -0.065 4.284 4.350 -0.000 0.000 0.194 259 E C 1.260 177.883 176.600 0.037 0.000 0.989 259 E CA 1.105 57.548 56.400 0.071 0.000 0.824 259 E CB -0.419 29.316 29.700 0.058 0.000 0.756 259 E HN 0.543 nan 8.360 nan 0.000 0.477 260 D N -0.163 120.252 120.400 0.026 0.000 2.355 260 D HA -0.002 4.638 4.640 -0.000 0.000 0.218 260 D C -0.018 176.285 176.300 0.005 0.000 1.004 260 D CA 0.092 54.098 54.000 0.010 0.000 0.880 260 D CB 0.108 40.911 40.800 0.005 0.000 0.911 260 D HN 0.112 nan 8.370 nan 0.000 0.528 261 R N 1.385 121.893 120.500 0.013 0.000 2.585 261 R HA -0.024 4.316 4.340 -0.000 0.000 0.275 261 R C 0.767 177.063 176.300 -0.008 0.000 1.018 261 R CA 0.178 56.281 56.100 0.006 0.000 1.072 261 R CB 0.169 30.480 30.300 0.019 0.000 0.953 261 R HN 0.014 nan 8.270 nan 0.000 0.419 262 N N -1.278 117.411 118.700 -0.019 0.000 2.828 262 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 262 N C -0.667 174.816 175.510 -0.046 0.000 1.044 262 N CA 1.247 54.274 53.050 -0.039 0.000 0.851 262 N CB -1.365 37.088 38.487 -0.057 0.000 1.136 262 N HN 0.753 nan 8.380 nan 0.000 0.572 263 A N 0.157 122.958 122.820 -0.032 0.000 2.546 263 A HA 0.467 4.787 4.320 -0.000 0.000 0.243 263 A C 1.697 179.258 177.584 -0.038 0.000 1.063 263 A CA 1.286 53.304 52.037 -0.033 0.000 0.757 263 A CB -0.193 18.794 19.000 -0.022 0.000 0.991 263 A HN 1.286 nan 8.150 nan 0.000 0.503 264 G N 0.970 109.744 108.800 -0.043 0.000 2.205 264 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.261 264 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.261 264 G C 0.278 175.146 174.900 -0.053 0.000 0.980 264 G CA 0.276 45.350 45.100 -0.043 0.000 0.632 264 G HN 1.454 nan 8.290 nan 0.000 0.533 265 V N 2.026 121.901 119.914 -0.066 0.000 2.509 265 V HA 0.531 4.651 4.120 -0.000 0.000 0.284 265 V C 1.143 177.170 176.094 -0.111 0.000 1.047 265 V CA -0.638 61.614 62.300 -0.080 0.000 0.952 265 V CB 1.587 33.361 31.823 -0.082 0.000 0.988 265 V HN 0.325 nan 8.190 nan 0.000 0.469 266 I N 4.087 124.589 120.570 -0.114 0.000 2.575 266 I HA 0.129 4.299 4.170 -0.000 0.000 0.285 266 I C 0.115 176.101 176.117 -0.218 0.000 1.085 266 I CA -0.427 60.787 61.300 -0.143 0.000 1.403 266 I CB 0.892 38.824 38.000 -0.113 0.000 1.409 266 I HN 0.395 nan 8.210 nan 0.000 0.557 267 L N 5.981 127.033 121.223 -0.284 0.000 2.559 267 L HA 0.028 4.368 4.340 -0.000 0.000 0.274 267 L C 1.331 177.927 176.870 -0.458 0.000 1.205 267 L CA 0.775 55.335 54.840 -0.466 0.000 0.907 267 L CB 0.564 42.334 42.059 -0.482 0.000 1.153 267 L HN 0.837 nan 8.230 nan 0.000 0.490 268 A N 6.840 129.330 122.820 -0.550 0.000 1.894 268 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 268 A C -0.507 176.799 177.584 -0.464 0.000 1.237 268 A CA 2.375 54.142 52.037 -0.449 0.000 0.660 268 A CB -2.205 16.495 19.000 -0.500 0.000 0.835 268 A HN 0.835 nan 8.150 nan 0.000 0.461 269 P HA -0.165 nan 4.420 nan 0.000 0.215 269 P C 1.525 178.689 177.300 -0.227 0.000 1.157 269 P CA 1.197 63.986 63.100 -0.519 0.000 0.874 269 P CB -0.212 31.120 31.700 -0.614 0.000 0.790 270 L N -1.397 119.682 121.223 -0.240 0.000 2.083 270 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 270 L C 2.715 179.528 176.870 -0.096 0.000 1.083 270 L CA 1.428 56.185 54.840 -0.138 0.000 0.752 270 L CB -0.856 41.118 42.059 -0.143 0.000 0.899 270 L HN 0.016 nan 8.230 nan 0.000 0.433 271 Q N 0.723 120.454 119.800 -0.115 0.000 1.965 271 Q HA -0.218 4.122 4.340 -0.000 0.000 0.200 271 Q C 2.265 178.249 176.000 -0.026 0.000 0.981 271 Q CA 1.762 57.525 55.803 -0.067 0.000 0.834 271 Q CB -0.258 28.436 28.738 -0.074 0.000 0.900 271 Q HN 0.212 nan 8.270 nan 0.000 0.426 272 R N -0.330 120.166 120.500 -0.007 0.000 2.096 272 R HA -0.175 4.165 4.340 -0.000 0.000 0.240 272 R C 1.679 178.003 176.300 0.040 0.000 1.139 272 R CA 1.921 58.046 56.100 0.043 0.000 0.952 272 R CB -0.293 30.076 30.300 0.115 0.000 0.854 272 R HN 0.354 nan 8.270 nan 0.000 0.436 273 N N -0.647 118.072 118.700 0.032 0.000 2.270 273 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 273 N C 1.517 177.042 175.510 0.025 0.000 1.016 273 N CA 1.694 54.767 53.050 0.037 0.000 0.870 273 N CB -0.263 38.248 38.487 0.040 0.000 0.979 273 N HN 0.278 nan 8.380 nan 0.000 0.431 274 T N 0.523 115.082 114.554 0.009 0.000 2.896 274 T HA 0.156 4.506 4.350 -0.000 0.000 0.263 274 T C 1.064 175.769 174.700 0.009 0.000 1.050 274 T CA 0.775 62.880 62.100 0.007 0.000 1.140 274 T CB 0.047 68.911 68.868 -0.005 0.000 0.877 274 T HN 0.279 nan 8.240 nan 0.000 0.457 275 A N 0.000 122.825 122.820 0.008 0.000 2.254 275 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 275 A CA 0.000 52.043 52.037 0.010 0.000 0.836 275 A CB 0.000 19.003 19.000 0.005 0.000 0.831 275 A HN 0.000 nan 8.150 nan 0.000 0.486