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 1z4n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKAVLFDLD GVITDTAEYH FRAWKALAEE IGINGVDRQF NEQLKGVSRE DATA SEQUENCE DSLQKILDLA DKKVSAEEFK ELAKRKNDNY VKMIQDVSPA DVYPGIXXXX DATA SEQUENCE XXXXXXXXKI ALASASKNGP FLLERMNLTG YFDAIADPAE VAASKPAPDI DATA SEQUENCE FIAAAHAVGV APSESIGLED SQAGIQAIKD SGALPIGVGR PEDLGDDIVI DATA SEQUENCE VPDTSHYTLE FLKEVW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.397 176.300 0.161 0.000 1.140 1 M CA 0.000 55.432 55.300 0.220 0.000 0.988 1 M CB 0.000 32.707 32.600 0.179 0.000 1.302 2 F N 0.414 120.344 119.950 -0.034 0.000 2.399 2 F HA 0.573 5.099 4.527 -0.001 0.000 0.342 2 F C 0.707 176.503 175.800 -0.006 0.000 1.106 2 F CA -0.084 57.895 58.000 -0.035 0.000 1.196 2 F CB 0.970 39.926 39.000 -0.073 0.000 1.163 2 F HN 0.361 nan 8.300 nan 0.000 0.547 3 K N 2.492 122.918 120.400 0.044 0.000 2.374 3 K HA 0.562 4.882 4.320 -0.001 0.000 0.202 3 K C -0.597 176.017 176.600 0.022 0.000 1.040 3 K CA -0.068 56.192 56.287 -0.044 0.000 1.085 3 K CB 0.924 33.419 32.500 -0.009 0.000 0.873 3 K HN 0.787 nan 8.250 nan 0.000 0.539 4 A N 0.600 123.519 122.820 0.164 0.000 2.594 4 A HA 0.522 4.842 4.320 -0.001 0.000 0.296 4 A C -1.423 176.337 177.584 0.293 0.000 1.061 4 A CA -0.660 51.485 52.037 0.180 0.000 0.689 4 A CB 1.504 20.576 19.000 0.119 0.000 1.280 4 A HN -0.077 nan 8.150 nan 0.000 0.406 5 V N 2.051 122.118 119.914 0.256 0.000 2.407 5 V HA 0.452 4.571 4.120 -0.001 0.000 0.291 5 V C -0.469 175.821 176.094 0.326 0.000 1.018 5 V CA -0.313 62.158 62.300 0.285 0.000 0.842 5 V CB 1.164 33.224 31.823 0.396 0.000 0.996 5 V HN 0.695 nan 8.190 nan 0.000 0.426 6 L N 5.190 126.591 121.223 0.297 0.000 2.259 6 L HA 0.524 4.863 4.340 -0.001 0.000 0.288 6 L C -0.662 176.470 176.870 0.436 0.000 1.051 6 L CA -0.030 55.030 54.840 0.366 0.000 0.824 6 L CB 0.250 42.560 42.059 0.418 0.000 1.206 6 L HN 0.417 nan 8.230 nan 0.000 0.429 7 F N 1.396 121.452 119.950 0.177 0.000 2.385 7 F HA 0.278 4.804 4.527 -0.001 0.000 0.336 7 F C 0.630 176.526 175.800 0.159 0.000 1.100 7 F CA -0.444 57.670 58.000 0.190 0.000 1.116 7 F CB 1.213 40.362 39.000 0.247 0.000 1.166 7 F HN 0.410 nan 8.300 nan 0.000 0.511 8 D N 1.758 122.339 120.400 0.302 0.000 2.268 8 D HA 0.223 4.863 4.640 -0.001 0.000 0.249 8 D C 0.685 177.109 176.300 0.208 0.000 1.008 8 D CA -0.427 53.687 54.000 0.190 0.000 0.939 8 D CB 1.233 42.150 40.800 0.195 0.000 1.170 8 D HN 0.287 nan 8.370 nan 0.000 0.468 9 L N 1.597 122.897 121.223 0.127 0.000 2.013 9 L HA 0.107 4.447 4.340 -0.001 0.000 0.204 9 L C 0.201 177.126 176.870 0.092 0.000 1.081 9 L CA 1.402 56.310 54.840 0.114 0.000 0.751 9 L CB -1.299 40.801 42.059 0.069 0.000 0.901 9 L HN 0.610 nan 8.230 nan 0.000 0.440 10 D N -0.337 120.115 120.400 0.086 0.000 2.487 10 D HA 0.299 4.939 4.640 -0.001 0.000 0.243 10 D C 1.256 177.581 176.300 0.041 0.000 1.154 10 D CA 1.266 55.305 54.000 0.065 0.000 0.876 10 D CB 0.327 41.188 40.800 0.101 0.000 1.161 10 D HN 0.594 nan 8.370 nan 0.000 0.478 11 G N 1.888 110.660 108.800 -0.046 0.000 2.196 11 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.268 11 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.268 11 G C 0.921 175.893 174.900 0.120 0.000 0.975 11 G CA 0.660 45.777 45.100 0.028 0.000 0.648 11 G HN 0.492 nan 8.290 nan 0.000 0.538 12 V N -0.280 119.680 119.914 0.076 0.000 2.950 12 V HA 0.307 4.427 4.120 -0.001 0.000 0.231 12 V C 2.466 178.702 176.094 0.235 0.000 1.205 12 V CA 1.283 63.717 62.300 0.223 0.000 1.239 12 V CB -0.224 31.708 31.823 0.181 0.000 1.050 12 V HN 0.304 nan 8.190 nan 0.000 0.498 13 I N -0.543 120.122 120.570 0.159 0.000 2.385 13 I HA 0.084 4.253 4.170 -0.001 0.000 0.244 13 I C 1.123 177.189 176.117 -0.086 0.000 1.089 13 I CA 1.473 62.881 61.300 0.180 0.000 1.410 13 I CB 0.352 38.505 38.000 0.255 0.000 1.117 13 I HN 0.361 nan 8.210 nan 0.000 0.429 14 T N -1.032 113.335 114.554 -0.311 0.000 2.769 14 T HA 0.154 4.504 4.350 -0.001 0.000 0.306 14 T C -1.901 172.500 174.700 -0.497 0.000 1.400 14 T CA -0.669 61.129 62.100 -0.504 0.000 1.007 14 T CB 1.743 70.552 68.868 -0.098 0.000 1.392 14 T HN 0.005 nan 8.240 nan 0.000 0.500 15 D N 0.956 121.157 120.400 -0.332 0.000 2.339 15 D HA 0.385 5.024 4.640 -0.001 0.000 0.241 15 D C 1.300 177.683 176.300 0.138 0.000 1.183 15 D CA 0.130 54.101 54.000 -0.049 0.000 0.859 15 D CB 1.148 42.014 40.800 0.111 0.000 1.067 15 D HN 0.581 nan 8.370 nan 0.000 0.484 16 T N 0.450 115.123 114.554 0.199 0.000 2.969 16 T HA 0.235 4.584 4.350 -0.001 0.000 0.250 16 T C 1.870 176.819 174.700 0.415 0.000 1.021 16 T CA 0.381 62.708 62.100 0.378 0.000 1.003 16 T CB 0.068 69.164 68.868 0.380 0.000 1.040 16 T HN 0.210 nan 8.240 nan 0.000 0.492 17 A N 2.062 125.063 122.820 0.301 0.000 1.948 17 A HA -0.137 4.182 4.320 -0.001 0.000 0.220 17 A C 2.276 180.040 177.584 0.300 0.000 1.177 17 A CA 2.161 54.371 52.037 0.287 0.000 0.636 17 A CB -0.855 18.244 19.000 0.165 0.000 0.815 17 A HN 0.539 nan 8.150 nan 0.000 0.449 18 E N -0.879 119.431 120.200 0.184 0.000 2.077 18 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 18 E C 1.636 178.337 176.600 0.169 0.000 0.989 18 E CA 1.635 58.116 56.400 0.134 0.000 0.800 18 E CB -0.473 29.179 29.700 -0.081 0.000 0.746 18 E HN 0.705 nan 8.360 nan 0.000 0.452 19 Y N -0.434 119.998 120.300 0.220 0.000 2.263 19 Y HA -0.115 4.435 4.550 -0.001 0.000 0.292 19 Y C 2.549 178.573 175.900 0.207 0.000 1.130 19 Y CA 1.568 59.773 58.100 0.176 0.000 1.179 19 Y CB -0.453 38.093 38.460 0.144 0.000 0.998 19 Y HN 0.258 nan 8.280 nan 0.000 0.532 20 H N -1.497 117.804 119.070 0.386 0.000 2.357 20 H HA -0.173 4.383 4.556 -0.001 0.000 0.301 20 H C 2.110 177.598 175.328 0.266 0.000 1.082 20 H CA 1.631 57.758 56.048 0.133 0.000 1.342 20 H CB -0.701 29.104 29.762 0.072 0.000 1.389 20 H HN 0.372 nan 8.280 nan 0.000 0.511 21 F N 2.145 122.298 119.950 0.338 0.000 2.102 21 F HA -0.148 4.379 4.527 -0.001 0.000 0.298 21 F C 2.467 178.410 175.800 0.239 0.000 1.105 21 F CA 1.266 59.440 58.000 0.289 0.000 1.239 21 F CB -0.255 38.858 39.000 0.189 0.000 0.991 21 F HN -0.112 nan 8.300 nan 0.000 0.474 22 R N 0.186 120.601 120.500 -0.141 0.000 2.096 22 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 22 R C 2.442 178.666 176.300 -0.128 0.000 1.127 22 R CA 1.295 57.246 56.100 -0.248 0.000 0.968 22 R CB -0.819 29.457 30.300 -0.040 0.000 0.861 22 R HN 0.417 nan 8.270 nan 0.000 0.440 23 A N -0.123 122.678 122.820 -0.031 0.000 1.929 23 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 23 A C 1.735 179.265 177.584 -0.090 0.000 1.176 23 A CA 0.642 52.628 52.037 -0.085 0.000 0.628 23 A CB -0.657 18.272 19.000 -0.117 0.000 0.816 23 A HN 0.429 nan 8.150 nan 0.000 0.444 24 W N 0.055 121.366 121.300 0.020 0.000 2.418 24 W HA -0.047 4.613 4.660 -0.001 0.000 0.292 24 W C 2.380 178.888 176.519 -0.018 0.000 1.213 24 W CA 1.270 58.630 57.345 0.025 0.000 1.283 24 W CB 0.121 29.636 29.460 0.092 0.000 1.119 24 W HN 0.247 nan 8.180 nan 0.000 0.542 25 K N 0.588 121.052 120.400 0.106 0.000 2.057 25 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 25 K C 2.149 178.744 176.600 -0.008 0.000 1.049 25 K CA 1.560 57.834 56.287 -0.020 0.000 0.931 25 K CB -0.330 31.981 32.500 -0.316 0.000 0.714 25 K HN 0.077 nan 8.250 nan 0.000 0.440 26 A N 1.668 124.468 122.820 -0.033 0.000 1.898 26 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 26 A C 2.059 179.648 177.584 0.009 0.000 1.181 26 A CA 1.050 53.073 52.037 -0.023 0.000 0.620 26 A CB -0.591 18.384 19.000 -0.041 0.000 0.819 26 A HN 0.398 nan 8.150 nan 0.000 0.442 27 L N -0.402 120.846 121.223 0.041 0.000 2.056 27 L HA -0.116 4.224 4.340 -0.001 0.000 0.207 27 L C 2.694 179.613 176.870 0.081 0.000 1.078 27 L CA 2.240 57.119 54.840 0.064 0.000 0.749 27 L CB -1.217 40.909 42.059 0.111 0.000 0.901 27 L HN 0.408 nan 8.230 nan 0.000 0.433 28 A N -0.217 122.669 122.820 0.110 0.000 1.902 28 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 28 A C 2.043 179.646 177.584 0.031 0.000 1.181 28 A CA 1.679 53.760 52.037 0.074 0.000 0.623 28 A CB -0.514 18.535 19.000 0.081 0.000 0.818 28 A HN 0.595 nan 8.150 nan 0.000 0.443 29 E N -0.448 119.767 120.200 0.024 0.000 2.204 29 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 29 E C 1.876 178.480 176.600 0.007 0.000 0.989 29 E CA 1.052 57.457 56.400 0.009 0.000 0.824 29 E CB -0.120 29.582 29.700 0.003 0.000 0.756 29 E HN 0.738 nan 8.360 nan 0.000 0.477 30 E N 0.569 120.775 120.200 0.010 0.000 2.150 30 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 30 E C 1.876 178.481 176.600 0.008 0.000 0.985 30 E CA 0.852 57.256 56.400 0.007 0.000 0.814 30 E CB -0.047 29.656 29.700 0.006 0.000 0.752 30 E HN 0.412 nan 8.360 nan 0.000 0.466 31 I N -3.588 116.990 120.570 0.013 0.000 3.891 31 I HA 0.416 4.586 4.170 -0.001 0.000 0.331 31 I C 0.935 177.055 176.117 0.005 0.000 1.406 31 I CA 0.178 61.485 61.300 0.011 0.000 1.139 31 I CB 0.249 38.259 38.000 0.017 0.000 1.056 31 I HN 0.059 nan 8.210 nan 0.000 0.399 32 G N 2.345 111.146 108.800 0.002 0.000 2.143 32 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.248 32 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.248 32 G C -0.012 174.880 174.900 -0.014 0.000 0.991 32 G CA 0.195 45.292 45.100 -0.005 0.000 0.689 32 G HN 0.532 nan 8.290 nan 0.000 0.522 33 I N 0.466 121.026 120.570 -0.017 0.000 2.306 33 I HA 0.270 4.439 4.170 -0.001 0.000 0.288 33 I C 0.838 176.933 176.117 -0.036 0.000 1.036 33 I CA -0.508 60.768 61.300 -0.040 0.000 1.221 33 I CB 1.050 39.019 38.000 -0.053 0.000 1.385 33 I HN 0.109 nan 8.210 nan 0.000 0.472 34 N N 3.680 122.355 118.700 -0.042 0.000 2.236 34 N HA 0.060 4.799 4.740 -0.001 0.000 0.196 34 N C 1.761 177.250 175.510 -0.034 0.000 1.114 34 N CA -0.058 52.977 53.050 -0.024 0.000 0.859 34 N CB 0.630 39.109 38.487 -0.013 0.000 0.982 34 N HN 0.793 nan 8.380 nan 0.000 0.493 35 G N 0.198 108.939 108.800 -0.099 0.000 2.920 35 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.208 35 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.208 35 G C 0.411 175.222 174.900 -0.148 0.000 1.159 35 G CA -0.007 45.002 45.100 -0.152 0.000 0.784 35 G HN 0.073 nan 8.290 nan 0.000 0.535 36 V N 3.091 122.982 119.914 -0.037 0.000 2.287 36 V HA 0.202 4.322 4.120 -0.001 0.000 0.246 36 V C -0.218 176.108 176.094 0.387 0.000 1.165 36 V CA -0.530 61.903 62.300 0.221 0.000 1.088 36 V CB -0.415 31.564 31.823 0.260 0.000 1.242 36 V HN 0.448 nan 8.190 nan 0.000 0.497 37 D N 3.264 123.902 120.400 0.396 0.000 2.592 37 D HA 0.361 5.000 4.640 -0.001 0.000 0.259 37 D C 1.065 177.503 176.300 0.231 0.000 1.144 37 D CA -1.036 53.192 54.000 0.380 0.000 1.080 37 D CB 0.887 41.811 40.800 0.205 0.000 1.225 37 D HN -0.010 nan 8.370 nan 0.000 0.619 38 R N -0.975 119.504 120.500 -0.035 0.000 2.120 38 R HA -0.158 4.181 4.340 -0.001 0.000 0.234 38 R C 2.021 178.219 176.300 -0.170 0.000 1.123 38 R CA 1.387 57.273 56.100 -0.357 0.000 0.975 38 R CB -0.193 29.930 30.300 -0.293 0.000 0.866 38 R HN 0.605 nan 8.270 nan 0.000 0.446 39 Q N -0.116 119.668 119.800 -0.027 0.000 2.079 39 Q HA -0.165 4.174 4.340 -0.001 0.000 0.200 39 Q C 1.737 177.761 176.000 0.040 0.000 0.974 39 Q CA 1.307 57.113 55.803 0.005 0.000 0.840 39 Q CB -0.052 28.712 28.738 0.043 0.000 0.898 39 Q HN 0.264 nan 8.270 nan 0.000 0.430 40 F N 1.323 121.259 119.950 -0.022 0.000 2.259 40 F HA -0.059 4.468 4.527 -0.001 0.000 0.298 40 F C 1.852 177.641 175.800 -0.018 0.000 1.088 40 F CA 1.208 59.204 58.000 -0.007 0.000 1.358 40 F CB -0.327 38.689 39.000 0.027 0.000 1.040 40 F HN 0.156 nan 8.300 nan 0.000 0.505 41 N N 0.761 119.391 118.700 -0.115 0.000 2.443 41 N HA -0.186 4.554 4.740 -0.001 0.000 0.184 41 N C 1.416 176.787 175.510 -0.233 0.000 1.037 41 N CA 1.074 54.020 53.050 -0.175 0.000 0.896 41 N CB -0.095 38.276 38.487 -0.193 0.000 0.959 41 N HN 0.539 nan 8.380 nan 0.000 0.442 42 E N 0.142 120.207 120.200 -0.224 0.000 2.204 42 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 42 E C 1.500 177.974 176.600 -0.209 0.000 0.989 42 E CA 0.722 57.017 56.400 -0.175 0.000 0.824 42 E CB 0.027 29.650 29.700 -0.128 0.000 0.756 42 E HN 0.536 nan 8.360 nan 0.000 0.477 43 Q N -0.092 119.503 119.800 -0.341 0.000 2.389 43 Q HA 0.053 4.392 4.340 -0.001 0.000 0.204 43 Q C 1.795 177.579 176.000 -0.360 0.000 0.944 43 Q CA 0.424 56.008 55.803 -0.364 0.000 0.908 43 Q CB 0.354 28.784 28.738 -0.513 0.000 1.002 43 Q HN 0.288 nan 8.270 nan 0.000 0.493 44 L N 0.020 121.018 121.223 -0.376 0.000 2.585 44 L HA 0.141 4.481 4.340 -0.001 0.000 0.226 44 L C 0.540 177.316 176.870 -0.157 0.000 1.113 44 L CA -0.226 54.441 54.840 -0.288 0.000 0.876 44 L CB 0.200 42.079 42.059 -0.300 0.000 1.072 44 L HN -0.090 nan 8.230 nan 0.000 0.468 45 K N 1.541 121.866 120.400 -0.124 0.000 2.402 45 K HA 0.153 4.473 4.320 -0.001 0.000 0.279 45 K C 1.140 177.713 176.600 -0.044 0.000 1.082 45 K CA 0.974 57.224 56.287 -0.061 0.000 1.080 45 K CB -0.189 32.278 32.500 -0.056 0.000 0.899 45 K HN 0.257 nan 8.250 nan 0.000 0.469 46 G N 2.221 111.002 108.800 -0.031 0.000 2.189 46 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.267 46 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.267 46 G C 0.053 174.932 174.900 -0.035 0.000 0.975 46 G CA 0.274 45.364 45.100 -0.018 0.000 0.644 46 G HN 0.520 nan 8.290 nan 0.000 0.537 47 V N 1.792 121.668 119.914 -0.064 0.000 2.732 47 V HA 0.559 4.678 4.120 -0.001 0.000 0.297 47 V C 1.451 177.511 176.094 -0.058 0.000 1.060 47 V CA 0.033 62.294 62.300 -0.065 0.000 1.038 47 V CB 1.521 33.282 31.823 -0.104 0.000 1.003 47 V HN 0.985 nan 8.190 nan 0.000 0.481 48 S N 4.786 120.470 115.700 -0.028 0.000 2.572 48 S HA 0.073 4.543 4.470 -0.001 0.000 0.267 48 S C 1.230 175.861 174.600 0.051 0.000 1.361 48 S CA 0.179 58.383 58.200 0.006 0.000 1.009 48 S CB 0.435 63.649 63.200 0.023 0.000 0.888 48 S HN 0.724 nan 8.310 nan 0.000 0.553 49 R N 0.675 121.248 120.500 0.122 0.000 2.083 49 R HA -0.152 4.187 4.340 -0.001 0.000 0.237 49 R C 1.943 178.389 176.300 0.243 0.000 1.137 49 R CA 2.128 58.398 56.100 0.284 0.000 0.951 49 R CB -0.508 29.929 30.300 0.228 0.000 0.851 49 R HN 0.827 nan 8.270 nan 0.000 0.434 50 E N 0.402 120.727 120.200 0.209 0.000 2.072 50 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 50 E C 1.648 178.397 176.600 0.248 0.000 0.985 50 E CA 1.461 58.052 56.400 0.319 0.000 0.801 50 E CB -0.123 29.757 29.700 0.300 0.000 0.750 50 E HN 0.365 nan 8.360 nan 0.000 0.452 51 D N -0.420 120.039 120.400 0.097 0.000 2.183 51 D HA -0.014 4.625 4.640 -0.001 0.000 0.203 51 D C 1.793 178.045 176.300 -0.080 0.000 0.969 51 D CA 0.702 54.718 54.000 0.026 0.000 0.842 51 D CB -0.099 40.699 40.800 -0.004 0.000 0.957 51 D HN 0.005 nan 8.370 nan 0.000 0.484 52 S N 0.581 116.162 115.700 -0.198 0.000 2.368 52 S HA -0.098 4.372 4.470 -0.001 0.000 0.224 52 S C 1.810 175.984 174.600 -0.710 0.000 1.029 52 S CA 0.286 58.175 58.200 -0.518 0.000 0.988 52 S CB -0.090 62.660 63.200 -0.751 0.000 0.838 52 S HN 0.158 nan 8.310 nan 0.000 0.462 53 L N 1.795 122.638 121.223 -0.633 0.000 2.093 53 L HA 0.005 4.345 4.340 -0.001 0.000 0.208 53 L C 2.235 179.018 176.870 -0.146 0.000 1.085 53 L CA 1.710 56.252 54.840 -0.496 0.000 0.755 53 L CB -0.766 41.013 42.059 -0.467 0.000 0.904 53 L HN 0.139 nan 8.230 nan 0.000 0.435 54 Q N -0.010 119.831 119.800 0.069 0.000 2.119 54 Q HA -0.187 4.152 4.340 -0.001 0.000 0.201 54 Q C 2.172 178.214 176.000 0.071 0.000 0.972 54 Q CA 1.757 57.669 55.803 0.182 0.000 0.847 54 Q CB -0.098 28.760 28.738 0.200 0.000 0.903 54 Q HN 0.484 nan 8.270 nan 0.000 0.433 55 K N -0.509 119.900 120.400 0.014 0.000 2.211 55 K HA -0.032 4.288 4.320 -0.001 0.000 0.203 55 K C 1.925 178.644 176.600 0.198 0.000 1.050 55 K CA 1.086 57.423 56.287 0.083 0.000 0.945 55 K CB -0.021 32.485 32.500 0.010 0.000 0.732 55 K HN 0.273 nan 8.250 nan 0.000 0.451 56 I N 0.814 121.429 120.570 0.076 0.000 2.286 56 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 56 I C 1.989 178.093 176.117 -0.023 0.000 1.104 56 I CA 0.975 62.296 61.300 0.035 0.000 1.397 56 I CB -0.086 37.889 38.000 -0.041 0.000 1.072 56 I HN 0.082 nan 8.210 nan 0.000 0.417 57 L N 0.204 121.432 121.223 0.009 0.000 2.093 57 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 57 L C 1.943 178.824 176.870 0.018 0.000 1.085 57 L CA 1.097 55.952 54.840 0.026 0.000 0.755 57 L CB -0.647 41.462 42.059 0.084 0.000 0.904 57 L HN 0.233 nan 8.230 nan 0.000 0.435 58 D N -0.005 120.414 120.400 0.033 0.000 2.264 58 D HA -0.146 4.494 4.640 -0.001 0.000 0.208 58 D C 2.076 178.375 176.300 -0.002 0.000 0.966 58 D CA 0.818 54.834 54.000 0.028 0.000 0.864 58 D CB 0.006 40.836 40.800 0.050 0.000 0.933 58 D HN 0.146 nan 8.370 nan 0.000 0.499 59 L N 0.528 121.724 121.223 -0.046 0.000 2.083 59 L HA -0.029 4.310 4.340 -0.001 0.000 0.209 59 L C 1.731 178.533 176.870 -0.114 0.000 1.083 59 L CA 1.500 56.256 54.840 -0.140 0.000 0.752 59 L CB -0.233 41.582 42.059 -0.406 0.000 0.899 59 L HN -0.036 nan 8.230 nan 0.000 0.433 60 A N -2.230 120.538 122.820 -0.086 0.000 2.430 60 A HA 0.175 4.495 4.320 -0.001 0.000 0.243 60 A C 0.419 177.986 177.584 -0.028 0.000 1.254 60 A CA 0.260 52.261 52.037 -0.059 0.000 0.914 60 A CB -0.211 18.754 19.000 -0.059 0.000 0.998 60 A HN 0.505 nan 8.150 nan 0.000 0.515 61 D N -0.430 119.960 120.400 -0.017 0.000 2.772 61 D HA -0.163 4.477 4.640 -0.001 0.000 0.233 61 D C 0.061 176.365 176.300 0.006 0.000 1.143 61 D CA 1.164 55.163 54.000 -0.002 0.000 0.700 61 D CB -0.746 40.052 40.800 -0.004 0.000 1.076 61 D HN 0.567 nan 8.370 nan 0.000 0.430 62 K N 1.374 121.781 120.400 0.011 0.000 2.322 62 K HA 0.170 4.490 4.320 -0.001 0.000 0.283 62 K C 0.031 176.654 176.600 0.039 0.000 1.042 62 K CA -0.180 56.120 56.287 0.021 0.000 0.958 62 K CB 0.858 33.371 32.500 0.020 0.000 0.984 62 K HN -0.026 nan 8.250 nan 0.000 0.473 63 K N 4.468 124.889 120.400 0.036 0.000 2.265 63 K HA 0.336 4.655 4.320 -0.001 0.000 0.267 63 K C -1.157 175.476 176.600 0.054 0.000 0.994 63 K CA -0.788 55.525 56.287 0.042 0.000 0.860 63 K CB 0.833 33.349 32.500 0.027 0.000 1.099 63 K HN 0.463 nan 8.250 nan 0.000 0.448 64 V N 0.299 120.261 119.914 0.079 0.000 3.040 64 V HA 0.578 4.697 4.120 -0.001 0.000 0.312 64 V C -0.134 176.017 176.094 0.095 0.000 1.115 64 V CA -1.031 61.326 62.300 0.095 0.000 0.998 64 V CB 1.394 33.298 31.823 0.134 0.000 1.042 64 V HN 0.826 nan 8.190 nan 0.000 0.433 65 S N 1.851 117.603 115.700 0.085 0.000 2.624 65 S HA 0.652 5.121 4.470 -0.001 0.000 0.263 65 S C 1.353 176.014 174.600 0.100 0.000 1.287 65 S CA 0.078 58.318 58.200 0.068 0.000 0.990 65 S CB 1.339 64.569 63.200 0.051 0.000 0.950 65 S HN 1.985 nan 8.310 nan 0.000 0.561 66 A N 0.319 123.172 122.820 0.055 0.000 1.972 66 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 66 A C 2.136 179.790 177.584 0.117 0.000 1.169 66 A CA 1.569 53.637 52.037 0.052 0.000 0.635 66 A CB -1.060 17.935 19.000 -0.009 0.000 0.810 66 A HN 0.997 nan 8.150 nan 0.000 0.446 67 E N -0.075 120.177 120.200 0.087 0.000 2.072 67 E HA -0.209 4.141 4.350 -0.001 0.000 0.191 67 E C 1.859 178.521 176.600 0.103 0.000 0.985 67 E CA 1.308 57.757 56.400 0.082 0.000 0.801 67 E CB -0.124 29.607 29.700 0.052 0.000 0.750 67 E HN 0.752 nan 8.360 nan 0.000 0.452 68 E N -0.317 119.948 120.200 0.109 0.000 2.150 68 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 68 E C 1.824 178.508 176.600 0.139 0.000 0.985 68 E CA 0.782 57.244 56.400 0.103 0.000 0.814 68 E CB -0.178 29.575 29.700 0.088 0.000 0.752 68 E HN 0.273 nan 8.360 nan 0.000 0.466 69 F N 2.100 122.072 119.950 0.037 0.000 2.102 69 F HA -0.209 4.318 4.527 0.000 0.000 0.298 69 F C 2.049 177.885 175.800 0.061 0.000 1.105 69 F CA 1.326 59.357 58.000 0.051 0.000 1.239 69 F CB 0.203 39.227 39.000 0.041 0.000 0.991 69 F HN -0.200 nan 8.300 nan 0.000 0.474 70 K N 0.641 121.225 120.400 0.307 0.000 2.097 70 K HA -0.167 4.153 4.320 -0.001 0.000 0.206 70 K C 1.946 178.592 176.600 0.076 0.000 1.049 70 K CA 1.641 58.042 56.287 0.190 0.000 0.933 70 K CB -0.630 31.966 32.500 0.160 0.000 0.717 70 K HN 0.470 nan 8.250 nan 0.000 0.442 71 E N 0.499 120.735 120.200 0.060 0.000 2.106 71 E HA -0.059 4.290 4.350 -0.001 0.000 0.192 71 E C 2.095 178.693 176.600 -0.004 0.000 0.984 71 E CA 0.548 56.962 56.400 0.025 0.000 0.806 71 E CB -0.006 29.711 29.700 0.028 0.000 0.750 71 E HN 0.167 nan 8.360 nan 0.000 0.458 72 L N 0.246 121.456 121.223 -0.020 0.000 2.109 72 L HA -0.071 4.268 4.340 -0.001 0.000 0.207 72 L C 2.510 179.349 176.870 -0.052 0.000 1.086 72 L CA 0.771 55.586 54.840 -0.040 0.000 0.760 72 L CB -0.306 41.718 42.059 -0.058 0.000 0.910 72 L HN 0.129 nan 8.230 nan 0.000 0.437 73 A N -0.091 122.680 122.820 -0.081 0.000 1.930 73 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 73 A C 2.377 179.926 177.584 -0.058 0.000 1.175 73 A CA 1.599 53.612 52.037 -0.040 0.000 0.627 73 A CB -0.314 18.674 19.000 -0.020 0.000 0.815 73 A HN 0.281 nan 8.150 nan 0.000 0.443 74 K N -0.554 119.825 120.400 -0.035 0.000 2.103 74 K HA -0.084 4.236 4.320 -0.001 0.000 0.204 74 K C 2.335 178.899 176.600 -0.061 0.000 1.052 74 K CA 1.051 57.316 56.287 -0.036 0.000 0.945 74 K CB -0.165 32.327 32.500 -0.013 0.000 0.722 74 K HN 0.413 nan 8.250 nan 0.000 0.443 75 R N 0.911 121.375 120.500 -0.061 0.000 2.081 75 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 75 R C 2.348 178.584 176.300 -0.105 0.000 1.131 75 R CA 1.443 57.503 56.100 -0.067 0.000 0.960 75 R CB -0.068 30.204 30.300 -0.047 0.000 0.856 75 R HN 0.019 nan 8.270 nan 0.000 0.436 76 K N 0.695 120.995 120.400 -0.167 0.000 2.025 76 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 76 K C 1.655 178.105 176.600 -0.250 0.000 1.049 76 K CA 1.919 58.027 56.287 -0.298 0.000 0.933 76 K CB -0.395 31.717 32.500 -0.647 0.000 0.714 76 K HN 0.097 nan 8.250 nan 0.000 0.438 77 N N 1.425 120.004 118.700 -0.200 0.000 2.104 77 N HA -0.157 4.582 4.740 -0.001 0.000 0.190 77 N C 1.300 176.785 175.510 -0.043 0.000 1.024 77 N CA 1.880 54.880 53.050 -0.083 0.000 0.853 77 N CB -0.181 38.274 38.487 -0.054 0.000 1.008 77 N HN 0.182 nan 8.380 nan 0.000 0.424 78 D N -0.486 119.869 120.400 -0.074 0.000 2.144 78 D HA -0.151 4.489 4.640 -0.001 0.000 0.199 78 D C 1.532 177.778 176.300 -0.090 0.000 0.984 78 D CA 0.690 54.641 54.000 -0.082 0.000 0.834 78 D CB -0.568 40.188 40.800 -0.073 0.000 0.955 78 D HN 0.498 nan 8.370 nan 0.000 0.465 79 N N -0.774 117.876 118.700 -0.084 0.000 2.142 79 N HA -0.202 4.538 4.740 -0.001 0.000 0.186 79 N C 1.960 177.416 175.510 -0.090 0.000 1.023 79 N CA 0.484 53.485 53.050 -0.083 0.000 0.852 79 N CB -0.032 38.407 38.487 -0.079 0.000 0.998 79 N HN 0.098 nan 8.380 nan 0.000 0.424 80 Y N 1.743 121.928 120.300 -0.192 0.000 2.163 80 Y HA -0.115 4.435 4.550 -0.000 0.000 0.288 80 Y C 2.187 177.964 175.900 -0.204 0.000 1.136 80 Y CA 1.147 59.116 58.100 -0.220 0.000 1.147 80 Y CB -0.544 37.758 38.460 -0.263 0.000 0.987 80 Y HN -0.136 nan 8.280 nan 0.000 0.509 81 V N 0.822 120.555 119.914 -0.302 0.000 2.469 81 V HA -0.315 3.805 4.120 -0.001 0.000 0.251 81 V C 2.322 178.235 176.094 -0.302 0.000 1.064 81 V CA 2.252 64.353 62.300 -0.331 0.000 1.066 81 V CB -0.601 31.086 31.823 -0.226 0.000 0.667 81 V HN 0.337 nan 8.190 nan 0.000 0.461 82 K N -0.658 119.597 120.400 -0.242 0.000 2.057 82 K HA -0.088 4.232 4.320 -0.001 0.000 0.206 82 K C 2.192 178.652 176.600 -0.232 0.000 1.050 82 K CA 1.494 57.669 56.287 -0.187 0.000 0.935 82 K CB -0.207 32.213 32.500 -0.133 0.000 0.715 82 K HN 0.392 nan 8.250 nan 0.000 0.439 83 M N 0.571 119.977 119.600 -0.324 0.000 2.213 83 M HA -0.117 4.362 4.480 -0.001 0.000 0.263 83 M C 1.923 177.828 176.300 -0.659 0.000 1.062 83 M CA 1.413 56.470 55.300 -0.406 0.000 1.105 83 M CB -0.257 32.117 32.600 -0.376 0.000 1.385 83 M HN 0.202 nan 8.290 nan 0.000 0.417 84 I N -2.804 117.334 120.570 -0.718 0.000 3.812 84 I HA 0.025 4.195 4.170 -0.001 0.000 0.320 84 I C 1.639 177.586 176.117 -0.284 0.000 1.276 84 I CA -0.033 60.886 61.300 -0.636 0.000 1.164 84 I CB -0.280 37.305 38.000 -0.692 0.000 1.009 84 I HN 0.101 nan 8.210 nan 0.000 0.431 85 Q N 1.575 121.271 119.800 -0.172 0.000 2.170 85 Q HA -0.157 4.183 4.340 -0.001 0.000 0.203 85 Q C 0.977 176.926 176.000 -0.084 0.000 0.976 85 Q CA 1.473 57.254 55.803 -0.038 0.000 0.858 85 Q CB -0.271 28.454 28.738 -0.020 0.000 0.907 85 Q HN 0.610 nan 8.270 nan 0.000 0.433 86 D N -0.183 120.148 120.400 -0.115 0.000 2.340 86 D HA 0.028 4.668 4.640 -0.001 0.000 0.220 86 D C -0.162 176.090 176.300 -0.080 0.000 1.039 86 D CA 0.008 53.960 54.000 -0.081 0.000 0.866 86 D CB 0.406 41.176 40.800 -0.050 0.000 0.913 86 D HN -0.062 nan 8.370 nan 0.000 0.523 87 V N 1.844 121.680 119.914 -0.128 0.000 2.485 87 V HA 0.087 4.207 4.120 -0.001 0.000 0.287 87 V C 0.850 176.889 176.094 -0.091 0.000 1.022 87 V CA 0.011 62.253 62.300 -0.097 0.000 1.067 87 V CB 0.595 32.337 31.823 -0.135 0.000 0.967 87 V HN 0.146 nan 8.190 nan 0.000 0.479 88 S N 5.434 121.111 115.700 -0.039 0.000 2.726 88 S HA 0.597 5.067 4.470 -0.001 0.000 0.308 88 S C -2.216 172.380 174.600 -0.007 0.000 1.115 88 S CA -1.724 56.457 58.200 -0.031 0.000 0.965 88 S CB 1.942 65.134 63.200 -0.014 0.000 1.145 88 S HN 0.393 nan 8.310 nan 0.000 0.532 89 P HA 0.104 nan 4.420 nan 0.000 0.228 89 P C 1.030 178.352 177.300 0.036 0.000 1.151 89 P CA 1.152 64.261 63.100 0.016 0.000 0.770 89 P CB -0.187 31.518 31.700 0.007 0.000 0.786 90 A N -0.621 122.220 122.820 0.036 0.000 2.119 90 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 90 A C 1.755 179.386 177.584 0.078 0.000 1.152 90 A CA 1.153 53.220 52.037 0.049 0.000 0.708 90 A CB -0.657 18.365 19.000 0.038 0.000 0.805 90 A HN 0.075 nan 8.150 nan 0.000 0.460 91 D N -0.202 120.249 120.400 0.085 0.000 2.348 91 D HA 0.070 4.709 4.640 -0.001 0.000 0.211 91 D C 0.221 176.622 176.300 0.167 0.000 0.998 91 D CA 0.282 54.357 54.000 0.125 0.000 0.873 91 D CB 0.155 41.019 40.800 0.106 0.000 0.925 91 D HN 0.157 nan 8.370 nan 0.000 0.524 92 V N 2.817 122.815 119.914 0.141 0.000 2.529 92 V HA -0.137 3.983 4.120 -0.001 0.000 0.292 92 V C 0.422 176.684 176.094 0.279 0.000 1.028 92 V CA -0.263 62.140 62.300 0.173 0.000 1.074 92 V CB -0.385 31.518 31.823 0.134 0.000 0.958 92 V HN 0.066 nan 8.190 nan 0.000 0.481 93 Y N 5.879 126.247 120.300 0.114 0.000 2.702 93 Y HA 0.129 4.679 4.550 -0.000 0.000 0.336 93 Y C -1.398 174.560 175.900 0.096 0.000 1.235 93 Y CA -2.355 55.804 58.100 0.099 0.000 1.492 93 Y CB -0.361 38.168 38.460 0.115 0.000 1.308 93 Y HN 0.519 nan 8.280 nan 0.000 0.589 94 P HA 0.105 nan 4.420 nan 0.000 0.267 94 P C 0.776 178.152 177.300 0.127 0.000 1.201 94 P CA 1.826 64.982 63.100 0.092 0.000 0.775 94 P CB 0.536 32.243 31.700 0.012 0.000 0.854 95 G N 1.455 110.324 108.800 0.116 0.000 2.458 95 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.237 95 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.237 95 G C 0.360 175.383 174.900 0.205 0.000 1.113 95 G CA 0.475 45.661 45.100 0.144 0.000 0.655 95 G HN 0.715 nan 8.290 nan 0.000 0.513 110 I N 0.915 121.397 120.570 -0.147 0.000 2.512 110 I HA 0.644 4.814 4.170 -0.001 0.000 0.287 110 I C -1.883 174.105 176.117 -0.214 0.000 1.069 110 I CA -0.385 60.735 61.300 -0.301 0.000 1.056 110 I CB 1.849 39.418 38.000 -0.719 0.000 1.229 110 I HN 0.120 nan 8.210 nan 0.000 0.429 111 A N 6.378 129.185 122.820 -0.022 0.000 2.498 111 A HA 0.812 5.132 4.320 -0.001 0.000 0.298 111 A C -2.085 175.689 177.584 0.317 0.000 1.075 111 A CA -0.619 51.522 52.037 0.174 0.000 0.714 111 A CB 1.472 20.536 19.000 0.107 0.000 1.299 111 A HN 0.764 nan 8.150 nan 0.000 0.407 112 L N 1.413 122.788 121.223 0.253 0.000 2.295 112 L HA 0.728 5.068 4.340 -0.001 0.000 0.285 112 L C 0.439 177.286 176.870 -0.039 0.000 1.035 112 L CA 0.300 55.203 54.840 0.106 0.000 0.806 112 L CB 1.609 43.544 42.059 -0.207 0.000 1.214 112 L HN 0.939 nan 8.230 nan 0.000 0.426 113 A N 3.370 126.116 122.820 -0.124 0.000 3.214 113 A HA 0.507 4.826 4.320 -0.001 0.000 0.304 113 A C -0.128 177.244 177.584 -0.354 0.000 0.969 113 A CA -0.265 51.532 52.037 -0.400 0.000 0.986 113 A CB 0.048 18.460 19.000 -0.979 0.000 1.073 113 A HN 0.583 nan 8.150 nan 0.000 0.487 114 S N -0.011 115.588 115.700 -0.169 0.000 2.525 114 S HA 0.572 5.042 4.470 -0.001 0.000 0.290 114 S C 1.140 175.690 174.600 -0.084 0.000 1.152 114 S CA 0.193 58.337 58.200 -0.094 0.000 1.072 114 S CB 1.346 64.524 63.200 -0.037 0.000 1.027 114 S HN 1.081 nan 8.310 nan 0.000 0.500 115 A N 3.264 126.049 122.820 -0.059 0.000 2.235 115 A HA 0.252 4.572 4.320 -0.001 0.000 0.208 115 A C 1.126 178.694 177.584 -0.027 0.000 1.172 115 A CA 0.191 52.201 52.037 -0.044 0.000 0.786 115 A CB -0.399 18.579 19.000 -0.038 0.000 0.804 115 A HN 0.702 nan 8.150 nan 0.000 0.479 116 S N -0.156 115.536 115.700 -0.015 0.000 2.499 116 S HA 0.249 4.719 4.470 -0.001 0.000 0.275 116 S C 0.886 175.509 174.600 0.038 0.000 1.257 116 S CA -0.494 57.719 58.200 0.022 0.000 1.050 116 S CB 0.518 63.769 63.200 0.085 0.000 0.937 116 S HN 0.449 nan 8.310 nan 0.000 0.490 117 K N 3.410 123.841 120.400 0.051 0.000 2.486 117 K HA 0.093 4.412 4.320 -0.001 0.000 0.194 117 K C 0.657 177.302 176.600 0.075 0.000 1.033 117 K CA 0.317 56.633 56.287 0.048 0.000 1.004 117 K CB 0.030 32.556 32.500 0.043 0.000 0.798 117 K HN 0.520 nan 8.250 nan 0.000 0.495 118 N N 0.452 119.232 118.700 0.133 0.000 2.270 118 N HA 0.005 4.745 4.740 -0.001 0.000 0.198 118 N C 1.409 177.036 175.510 0.195 0.000 1.117 118 N CA 0.151 53.326 53.050 0.208 0.000 0.845 118 N CB 0.801 39.501 38.487 0.354 0.000 0.980 118 N HN 0.227 nan 8.380 nan 0.000 0.486 119 G N 2.646 111.506 108.800 0.100 0.000 2.459 119 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.217 119 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.217 119 G C -0.728 174.154 174.900 -0.030 0.000 1.183 119 G CA 0.668 45.779 45.100 0.019 0.000 0.776 119 G HN 0.295 nan 8.290 nan 0.000 0.552 120 P HA -0.084 nan 4.420 nan 0.000 0.217 120 P C 1.555 178.873 177.300 0.031 0.000 1.150 120 P CA 0.602 63.684 63.100 -0.030 0.000 0.832 120 P CB -0.106 31.597 31.700 0.004 0.000 0.787 121 F N -0.056 119.865 119.950 -0.047 0.000 2.146 121 F HA -0.112 4.414 4.527 -0.000 0.000 0.298 121 F C 1.899 177.672 175.800 -0.045 0.000 1.096 121 F CA 1.321 59.296 58.000 -0.041 0.000 1.275 121 F CB -0.936 38.042 39.000 -0.036 0.000 1.008 121 F HN -0.251 nan 8.300 nan 0.000 0.480 122 L N -0.315 120.832 121.223 -0.127 0.000 2.141 122 L HA -0.209 4.131 4.340 -0.001 0.000 0.209 122 L C 2.296 179.053 176.870 -0.187 0.000 1.094 122 L CA 0.989 55.709 54.840 -0.201 0.000 0.763 122 L CB -0.505 41.538 42.059 -0.026 0.000 0.908 122 L HN 0.207 nan 8.230 nan 0.000 0.437 123 L N -1.067 120.067 121.223 -0.149 0.000 2.240 123 L HA -0.133 4.207 4.340 -0.001 0.000 0.211 123 L C 2.385 179.201 176.870 -0.089 0.000 1.106 123 L CA 0.500 55.275 54.840 -0.109 0.000 0.793 123 L CB -0.272 41.669 42.059 -0.197 0.000 0.927 123 L HN 0.187 nan 8.230 nan 0.000 0.446 124 E N 0.210 120.323 120.200 -0.144 0.000 2.152 124 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 124 E C 2.292 178.779 176.600 -0.189 0.000 0.983 124 E CA 0.805 57.129 56.400 -0.127 0.000 0.818 124 E CB 0.175 29.814 29.700 -0.102 0.000 0.758 124 E HN 0.092 nan 8.360 nan 0.000 0.467 125 R N -0.504 119.800 120.500 -0.327 0.000 2.115 125 R HA 0.078 4.417 4.340 -0.001 0.000 0.226 125 R C 1.645 177.846 176.300 -0.165 0.000 1.100 125 R CA 0.966 56.871 56.100 -0.324 0.000 0.980 125 R CB -0.176 29.827 30.300 -0.495 0.000 0.875 125 R HN 0.353 nan 8.270 nan 0.000 0.445 126 M N -0.150 119.382 119.600 -0.113 0.000 2.431 126 M HA 0.103 4.583 4.480 -0.001 0.000 0.237 126 M C -0.537 175.762 176.300 -0.001 0.000 1.130 126 M CA 0.029 55.307 55.300 -0.036 0.000 1.002 126 M CB -0.027 32.573 32.600 0.000 0.000 1.524 126 M HN 0.103 nan 8.290 nan 0.000 0.482 127 N N 1.079 119.772 118.700 -0.012 0.000 2.735 127 N HA -0.170 4.570 4.740 -0.001 0.000 0.248 127 N C -0.616 174.935 175.510 0.068 0.000 1.083 127 N CA 0.240 53.299 53.050 0.015 0.000 0.703 127 N CB -1.183 37.305 38.487 0.003 0.000 1.005 127 N HN 0.381 nan 8.380 nan 0.000 0.550 128 L N -0.324 120.974 121.223 0.126 0.000 3.168 128 L HA 0.247 4.586 4.340 -0.001 0.000 0.277 128 L C 0.789 177.870 176.870 0.352 0.000 1.308 128 L CA -0.175 54.848 54.840 0.305 0.000 0.976 128 L CB 0.220 42.529 42.059 0.417 0.000 1.383 128 L HN 0.200 nan 8.230 nan 0.000 0.572 129 T N -4.107 110.564 114.554 0.196 0.000 3.069 129 T HA 0.117 4.467 4.350 -0.001 0.000 0.252 129 T C 1.609 176.401 174.700 0.153 0.000 1.053 129 T CA 0.513 62.698 62.100 0.142 0.000 0.964 129 T CB 0.898 69.796 68.868 0.049 0.000 1.005 129 T HN 0.390 nan 8.240 nan 0.000 0.532 130 G N 0.828 109.733 108.800 0.175 0.000 2.762 130 G HA2 0.070 4.030 3.960 -0.001 0.000 0.209 130 G HA3 0.070 4.030 3.960 -0.001 0.000 0.209 130 G C 0.923 175.913 174.900 0.149 0.000 1.134 130 G CA -0.259 44.919 45.100 0.129 0.000 0.781 130 G HN 0.631 nan 8.290 nan 0.000 0.528 131 Y N -0.212 120.101 120.300 0.022 0.000 2.470 131 Y HA 0.624 5.174 4.550 -0.000 0.000 0.284 131 Y C -0.706 175.034 175.900 -0.266 0.000 1.188 131 Y CA -1.578 56.452 58.100 -0.117 0.000 1.269 131 Y CB -0.140 38.219 38.460 -0.168 0.000 1.094 131 Y HN -0.083 nan 8.280 nan 0.000 0.518 132 F N 1.572 121.367 119.950 -0.257 0.000 2.403 132 F HA 0.298 4.825 4.527 -0.000 0.000 0.355 132 F C 0.856 176.559 175.800 -0.163 0.000 1.119 132 F CA -0.930 56.881 58.000 -0.315 0.000 1.007 132 F CB 1.104 39.940 39.000 -0.274 0.000 1.194 132 F HN 0.091 nan 8.300 nan 0.000 0.443 133 D N 2.648 123.027 120.400 -0.035 0.000 2.269 133 D HA 0.096 4.736 4.640 -0.001 0.000 0.208 133 D C 0.415 176.729 176.300 0.023 0.000 0.963 133 D CA 0.803 54.796 54.000 -0.012 0.000 0.864 133 D CB 0.487 41.260 40.800 -0.045 0.000 0.936 133 D HN 0.437 nan 8.370 nan 0.000 0.505 134 A N 0.213 123.071 122.820 0.063 0.000 2.582 134 A HA 0.557 4.876 4.320 -0.001 0.000 0.297 134 A C -1.498 176.126 177.584 0.067 0.000 1.059 134 A CA -0.609 51.459 52.037 0.050 0.000 0.705 134 A CB 1.070 20.085 19.000 0.026 0.000 1.279 134 A HN 0.013 nan 8.150 nan 0.000 0.404 135 I N 1.849 122.424 120.570 0.007 0.000 2.410 135 I HA 0.538 4.708 4.170 -0.001 0.000 0.286 135 I C 0.682 176.780 176.117 -0.032 0.000 1.009 135 I CA -0.534 60.738 61.300 -0.048 0.000 1.111 135 I CB 1.978 39.909 38.000 -0.115 0.000 1.262 135 I HN 0.832 nan 8.210 nan 0.000 0.443 136 A N 4.242 127.040 122.820 -0.037 0.000 2.451 136 A HA 0.165 4.484 4.320 -0.001 0.000 0.266 136 A C -0.182 177.378 177.584 -0.041 0.000 1.119 136 A CA -0.151 51.866 52.037 -0.033 0.000 0.786 136 A CB 0.021 18.988 19.000 -0.056 0.000 1.061 136 A HN 0.730 nan 8.150 nan 0.000 0.503 137 D N 3.941 124.329 120.400 -0.021 0.000 2.336 137 D HA 0.242 4.881 4.640 -0.001 0.000 0.249 137 D C -1.079 175.212 176.300 -0.015 0.000 1.213 137 D CA -1.696 52.295 54.000 -0.015 0.000 0.870 137 D CB 0.973 41.771 40.800 -0.002 0.000 1.076 137 D HN 0.274 nan 8.370 nan 0.000 0.483 138 P HA -0.045 nan 4.420 nan 0.000 0.233 138 P C 0.804 178.106 177.300 0.002 0.000 1.167 138 P CA 0.317 63.410 63.100 -0.012 0.000 0.770 138 P CB 0.261 31.954 31.700 -0.013 0.000 0.837 139 A N 0.370 123.195 122.820 0.008 0.000 2.119 139 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 139 A C 2.095 179.685 177.584 0.010 0.000 1.153 139 A CA 1.033 53.078 52.037 0.014 0.000 0.692 139 A CB -0.525 18.485 19.000 0.016 0.000 0.799 139 A HN 0.042 nan 8.150 nan 0.000 0.458 140 E N -0.253 119.950 120.200 0.005 0.000 2.340 140 E HA 0.046 4.396 4.350 -0.001 0.000 0.194 140 E C 0.681 177.281 176.600 -0.000 0.000 0.996 140 E CA 0.663 57.065 56.400 0.003 0.000 0.869 140 E CB 0.107 29.810 29.700 0.005 0.000 0.835 140 E HN 0.489 nan 8.360 nan 0.000 0.493 141 V N -0.675 119.238 119.914 -0.002 0.000 2.406 141 V HA 0.527 4.647 4.120 -0.001 0.000 0.272 141 V C 0.999 177.093 176.094 0.000 0.000 1.043 141 V CA 0.026 62.324 62.300 -0.003 0.000 0.915 141 V CB 1.249 33.067 31.823 -0.009 0.000 0.988 141 V HN 0.006 nan 8.190 nan 0.000 0.466 142 A N 3.780 126.600 122.820 -0.001 0.000 2.167 142 A HA 0.692 5.012 4.320 -0.001 0.000 0.214 142 A C 1.238 178.823 177.584 0.001 0.000 1.151 142 A CA 0.845 52.882 52.037 -0.001 0.000 0.735 142 A CB -0.197 18.800 19.000 -0.005 0.000 0.802 142 A HN 1.769 nan 8.150 nan 0.000 0.467 143 A N -0.654 122.168 122.820 0.004 0.000 2.393 143 A HA 0.666 4.986 4.320 -0.001 0.000 0.306 143 A C 0.007 177.597 177.584 0.010 0.000 1.050 143 A CA -0.340 51.701 52.037 0.006 0.000 0.724 143 A CB 1.043 20.047 19.000 0.007 0.000 1.248 143 A HN 0.122 nan 8.150 nan 0.000 0.424 144 S N 0.723 116.427 115.700 0.007 0.000 2.645 144 S HA 0.315 4.785 4.470 -0.001 0.000 0.266 144 S C 0.217 174.829 174.600 0.021 0.000 1.258 144 S CA -0.534 57.670 58.200 0.007 0.000 0.990 144 S CB 0.558 63.754 63.200 -0.007 0.000 0.967 144 S HN 0.630 nan 8.310 nan 0.000 0.556 145 K N 2.673 123.093 120.400 0.034 0.000 2.436 145 K HA 0.070 4.389 4.320 -0.001 0.000 0.275 145 K C -1.455 175.157 176.600 0.020 0.000 0.999 145 K CA -1.020 55.303 56.287 0.058 0.000 0.980 145 K CB 0.099 32.654 32.500 0.091 0.000 0.919 145 K HN 0.389 nan 8.250 nan 0.000 0.484 146 P HA -0.117 nan 4.420 nan 0.000 0.236 146 P C -0.289 177.032 177.300 0.035 0.000 1.172 146 P CA 0.514 63.628 63.100 0.023 0.000 0.759 146 P CB 0.128 31.828 31.700 0.000 0.000 0.843 147 A N 2.502 125.346 122.820 0.040 0.000 2.477 147 A HA 0.237 4.557 4.320 -0.001 0.000 0.246 147 A C -0.805 176.830 177.584 0.084 0.000 1.078 147 A CA -1.124 50.940 52.037 0.044 0.000 0.770 147 A CB -0.188 18.831 19.000 0.031 0.000 1.011 147 A HN 0.075 nan 8.150 nan 0.000 0.494 148 P HA -0.125 nan 4.420 nan 0.000 0.226 148 P C 0.263 177.649 177.300 0.144 0.000 1.153 148 P CA 1.070 64.244 63.100 0.124 0.000 0.777 148 P CB 0.074 31.817 31.700 0.070 0.000 0.794 149 D N 0.565 121.016 120.400 0.084 0.000 2.248 149 D HA -0.232 4.407 4.640 -0.001 0.000 0.189 149 D C 1.805 178.129 176.300 0.040 0.000 1.011 149 D CA 1.290 55.320 54.000 0.051 0.000 0.868 149 D CB -1.007 39.809 40.800 0.026 0.000 0.931 149 D HN 0.177 nan 8.370 nan 0.000 0.449 150 I N -0.865 119.718 120.570 0.022 0.000 2.315 150 I HA -0.147 4.022 4.170 -0.001 0.000 0.248 150 I C 1.650 177.676 176.117 -0.151 0.000 1.117 150 I CA 1.116 62.363 61.300 -0.088 0.000 1.404 150 I CB -0.118 37.780 38.000 -0.169 0.000 1.071 150 I HN -0.044 nan 8.210 nan 0.000 0.419 151 F N -0.010 119.958 119.950 0.030 0.000 2.325 151 F HA -0.042 4.485 4.527 -0.001 0.000 0.299 151 F C 2.211 178.036 175.800 0.043 0.000 1.090 151 F CA 1.099 59.122 58.000 0.038 0.000 1.392 151 F CB -0.380 38.636 39.000 0.026 0.000 1.053 151 F HN 0.003 nan 8.300 nan 0.000 0.521 152 I N -0.500 120.179 120.570 0.181 0.000 2.286 152 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 152 I C 2.605 178.785 176.117 0.105 0.000 1.104 152 I CA 1.065 62.438 61.300 0.122 0.000 1.397 152 I CB -0.713 37.330 38.000 0.072 0.000 1.072 152 I HN 0.057 nan 8.210 nan 0.000 0.417 153 A N 0.808 123.670 122.820 0.068 0.000 1.969 153 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 153 A C 2.507 180.142 177.584 0.085 0.000 1.169 153 A CA 1.685 53.763 52.037 0.069 0.000 0.635 153 A CB -0.648 18.365 19.000 0.022 0.000 0.810 153 A HN 0.418 nan 8.150 nan 0.000 0.445 154 A N -0.320 122.529 122.820 0.048 0.000 1.929 154 A HA 0.282 4.602 4.320 -0.001 0.000 0.216 154 A C 2.422 180.062 177.584 0.092 0.000 1.176 154 A CA 1.689 53.753 52.037 0.045 0.000 0.628 154 A CB -0.760 18.235 19.000 -0.009 0.000 0.816 154 A HN 0.918 nan 8.150 nan 0.000 0.444 155 A N -1.085 121.811 122.820 0.126 0.000 1.897 155 A HA -0.093 4.227 4.320 -0.001 0.000 0.215 155 A C 2.000 179.657 177.584 0.121 0.000 1.181 155 A CA 1.845 53.959 52.037 0.127 0.000 0.620 155 A CB -0.773 18.311 19.000 0.140 0.000 0.821 155 A HN 0.712 nan 8.150 nan 0.000 0.443 156 H N -0.115 118.981 119.070 0.042 0.000 2.423 156 H HA 0.158 4.714 4.556 -0.000 0.000 0.297 156 H C 2.058 177.400 175.328 0.024 0.000 1.075 156 H CA 1.395 57.462 56.048 0.031 0.000 1.342 156 H CB -0.121 29.657 29.762 0.026 0.000 1.395 156 H HN 0.383 nan 8.280 nan 0.000 0.530 157 A N 0.196 123.041 122.820 0.042 0.000 1.933 157 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 157 A C 2.479 180.038 177.584 -0.042 0.000 1.175 157 A CA 1.887 53.919 52.037 -0.008 0.000 0.628 157 A CB -0.833 18.189 19.000 0.035 0.000 0.814 157 A HN 0.412 nan 8.150 nan 0.000 0.444 158 V N -3.988 115.914 119.914 -0.021 0.000 2.649 158 V HA 0.471 4.591 4.120 -0.001 0.000 0.248 158 V C 1.596 177.660 176.094 -0.049 0.000 1.054 158 V CA 1.079 63.364 62.300 -0.025 0.000 1.073 158 V CB -0.816 31.006 31.823 -0.002 0.000 0.699 158 V HN 1.437 nan 8.190 nan 0.000 0.463 159 G N -0.335 108.423 108.800 -0.070 0.000 2.148 159 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.157 159 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.157 159 G C -0.198 174.685 174.900 -0.029 0.000 1.012 159 G CA -0.125 44.926 45.100 -0.082 0.000 0.677 159 G HN 0.701 nan 8.290 nan 0.000 0.506 160 V N 0.293 120.210 119.914 0.005 0.000 2.919 160 V HA 0.909 5.028 4.120 -0.001 0.000 0.316 160 V C 0.807 176.940 176.094 0.066 0.000 1.077 160 V CA -0.442 61.880 62.300 0.036 0.000 0.977 160 V CB 1.814 33.666 31.823 0.048 0.000 1.039 160 V HN 1.102 nan 8.190 nan 0.000 0.441 161 A N 3.207 126.068 122.820 0.068 0.000 2.316 161 A HA 0.629 4.948 4.320 -0.001 0.000 0.284 161 A C -1.743 175.888 177.584 0.078 0.000 1.115 161 A CA -1.310 50.773 52.037 0.076 0.000 0.812 161 A CB 0.424 19.461 19.000 0.061 0.000 1.064 161 A HN 0.702 nan 8.150 nan 0.000 0.489 162 P HA -0.181 nan 4.420 nan 0.000 0.216 162 P C 1.657 178.987 177.300 0.051 0.000 1.150 162 P CA 2.113 65.258 63.100 0.076 0.000 0.837 162 P CB 0.077 31.821 31.700 0.072 0.000 0.786 163 S N -0.670 115.055 115.700 0.041 0.000 2.469 163 S HA -0.140 4.330 4.470 -0.001 0.000 0.238 163 S C 1.406 176.027 174.600 0.034 0.000 0.998 163 S CA 1.026 59.242 58.200 0.027 0.000 0.957 163 S CB -0.977 62.239 63.200 0.026 0.000 0.764 163 S HN 0.292 nan 8.310 nan 0.000 0.514 164 E N 0.898 121.131 120.200 0.055 0.000 2.451 164 E HA 0.293 4.643 4.350 -0.001 0.000 0.194 164 E C -0.434 176.234 176.600 0.113 0.000 1.027 164 E CA -0.268 56.179 56.400 0.079 0.000 0.914 164 E CB 0.622 30.367 29.700 0.075 0.000 1.054 164 E HN 0.373 nan 8.360 nan 0.000 0.461 165 S N 0.328 116.078 115.700 0.084 0.000 2.648 165 S HA 0.551 5.020 4.470 -0.001 0.000 0.305 165 S C -0.249 174.355 174.600 0.005 0.000 1.094 165 S CA -0.632 57.627 58.200 0.098 0.000 0.983 165 S CB 1.683 64.950 63.200 0.110 0.000 1.101 165 S HN 0.062 nan 8.310 nan 0.000 0.514 166 I N 1.037 121.595 120.570 -0.020 0.000 2.569 166 I HA 0.591 4.761 4.170 -0.001 0.000 0.296 166 I C 0.228 176.300 176.117 -0.075 0.000 1.028 166 I CA -0.558 60.647 61.300 -0.157 0.000 1.082 166 I CB 2.063 39.831 38.000 -0.387 0.000 1.264 166 I HN 0.733 nan 8.210 nan 0.000 0.429 167 G N 6.612 115.332 108.800 -0.133 0.000 2.530 167 G HA2 0.692 4.651 3.960 -0.001 0.000 0.316 167 G HA3 0.692 4.651 3.960 -0.001 0.000 0.316 167 G C -1.116 173.685 174.900 -0.164 0.000 1.298 167 G CA -0.461 44.575 45.100 -0.106 0.000 0.948 167 G HN 0.397 nan 8.290 nan 0.000 0.486 168 L N 2.158 123.290 121.223 -0.151 0.000 2.296 168 L HA 0.661 5.001 4.340 -0.001 0.000 0.286 168 L C -0.219 176.639 176.870 -0.020 0.000 1.023 168 L CA -0.725 53.984 54.840 -0.218 0.000 0.812 168 L CB 1.739 43.404 42.059 -0.657 0.000 1.223 168 L HN 0.357 nan 8.230 nan 0.000 0.421 169 E N 1.810 122.035 120.200 0.042 0.000 2.433 169 E HA 0.175 4.525 4.350 -0.001 0.000 0.278 169 E C -0.973 175.682 176.600 0.092 0.000 0.976 169 E CA -0.284 56.171 56.400 0.091 0.000 0.793 169 E CB 2.855 32.596 29.700 0.068 0.000 1.311 169 E HN 0.716 nan 8.360 nan 0.000 0.460 170 D N -1.099 119.355 120.400 0.089 0.000 2.500 170 D HA 0.020 4.659 4.640 -0.001 0.000 0.217 170 D C -0.058 176.267 176.300 0.042 0.000 1.159 170 D CA -0.043 53.999 54.000 0.070 0.000 0.828 170 D CB 0.370 41.228 40.800 0.098 0.000 1.039 170 D HN 0.175 nan 8.370 nan 0.000 0.512 171 S N -0.745 114.979 115.700 0.039 0.000 2.568 171 S HA 0.257 4.727 4.470 -0.001 0.000 0.302 171 S C 0.918 175.520 174.600 0.003 0.000 1.082 171 S CA -0.677 57.534 58.200 0.018 0.000 1.009 171 S CB 2.908 66.122 63.200 0.023 0.000 1.069 171 S HN -0.057 nan 8.310 nan 0.000 0.500 172 Q N 1.183 120.976 119.800 -0.012 0.000 2.084 172 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 172 Q C 2.132 178.120 176.000 -0.021 0.000 0.978 172 Q CA 1.885 57.675 55.803 -0.021 0.000 0.844 172 Q CB -0.722 28.001 28.738 -0.026 0.000 0.898 172 Q HN 0.970 nan 8.270 nan 0.000 0.426 173 A N 0.140 122.952 122.820 -0.014 0.000 1.933 173 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 173 A C 2.258 179.852 177.584 0.018 0.000 1.175 173 A CA 1.689 53.723 52.037 -0.005 0.000 0.628 173 A CB -0.987 18.008 19.000 -0.008 0.000 0.814 173 A HN 0.543 nan 8.150 nan 0.000 0.444 174 G N -0.248 108.575 108.800 0.037 0.000 2.403 174 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.216 174 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.216 174 G C 1.377 176.237 174.900 -0.066 0.000 1.154 174 G CA 0.958 46.107 45.100 0.082 0.000 0.784 174 G HN 0.347 nan 8.290 nan 0.000 0.538 175 I N 0.718 121.241 120.570 -0.077 0.000 2.226 175 I HA -0.131 4.038 4.170 -0.001 0.000 0.245 175 I C 2.675 178.705 176.117 -0.145 0.000 1.100 175 I CA 1.214 62.437 61.300 -0.130 0.000 1.374 175 I CB -0.885 37.070 38.000 -0.075 0.000 1.057 175 I HN 0.218 nan 8.210 nan 0.000 0.413 176 Q N 1.101 120.847 119.800 -0.089 0.000 2.167 176 Q HA -0.053 4.286 4.340 -0.001 0.000 0.202 176 Q C 2.197 178.149 176.000 -0.080 0.000 0.970 176 Q CA 1.889 57.650 55.803 -0.071 0.000 0.855 176 Q CB -0.237 28.478 28.738 -0.039 0.000 0.911 176 Q HN 0.460 nan 8.270 nan 0.000 0.438 177 A N -0.202 122.571 122.820 -0.078 0.000 1.930 177 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 177 A C 2.006 179.473 177.584 -0.196 0.000 1.175 177 A CA 1.274 53.294 52.037 -0.028 0.000 0.627 177 A CB -0.544 18.558 19.000 0.168 0.000 0.815 177 A HN 0.447 nan 8.150 nan 0.000 0.443 178 I N -0.656 119.609 120.570 -0.509 0.000 2.286 178 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 178 I C 2.424 178.380 176.117 -0.269 0.000 1.104 178 I CA 1.293 62.219 61.300 -0.624 0.000 1.397 178 I CB -0.305 37.268 38.000 -0.712 0.000 1.072 178 I HN 0.222 nan 8.210 nan 0.000 0.417 179 K N 0.832 121.114 120.400 -0.196 0.000 2.009 179 K HA -0.213 4.107 4.320 -0.001 0.000 0.210 179 K C 1.628 178.183 176.600 -0.075 0.000 1.049 179 K CA 1.881 58.098 56.287 -0.116 0.000 0.929 179 K CB -0.250 32.196 32.500 -0.090 0.000 0.714 179 K HN 0.246 nan 8.250 nan 0.000 0.440 180 D N -0.060 120.303 120.400 -0.060 0.000 2.310 180 D HA -0.090 4.550 4.640 -0.001 0.000 0.212 180 D C 1.911 178.206 176.300 -0.010 0.000 0.965 180 D CA 1.060 55.044 54.000 -0.027 0.000 0.879 180 D CB -0.014 40.778 40.800 -0.014 0.000 0.921 180 D HN 0.223 nan 8.370 nan 0.000 0.510 181 S N -1.074 114.619 115.700 -0.012 0.000 2.425 181 S HA 0.159 4.629 4.470 -0.001 0.000 0.225 181 S C 1.834 176.442 174.600 0.013 0.000 1.024 181 S CA 1.122 59.338 58.200 0.026 0.000 0.951 181 S CB 0.460 63.704 63.200 0.074 0.000 0.796 181 S HN 0.281 nan 8.310 nan 0.000 0.498 182 G N 0.533 109.323 108.800 -0.017 0.000 2.255 182 G HA2 0.057 4.016 3.960 -0.001 0.000 0.196 182 G HA3 0.057 4.016 3.960 -0.001 0.000 0.196 182 G C 0.212 175.096 174.900 -0.027 0.000 0.998 182 G CA -0.090 45.001 45.100 -0.015 0.000 0.656 182 G HN 1.141 nan 8.290 nan 0.000 0.490 183 A N 1.093 123.887 122.820 -0.042 0.000 2.304 183 A HA 0.711 5.031 4.320 -0.001 0.000 0.271 183 A C 0.498 178.017 177.584 -0.109 0.000 1.091 183 A CA -0.292 51.710 52.037 -0.059 0.000 0.812 183 A CB 0.631 19.605 19.000 -0.043 0.000 1.056 183 A HN 0.901 nan 8.150 nan 0.000 0.489 184 L N 3.115 124.264 121.223 -0.123 0.000 2.315 184 L HA 0.320 4.660 4.340 -0.001 0.000 0.283 184 L C -2.081 174.685 176.870 -0.173 0.000 1.089 184 L CA -1.447 53.303 54.840 -0.151 0.000 0.833 184 L CB 1.047 42.994 42.059 -0.186 0.000 1.170 184 L HN 0.435 nan 8.230 nan 0.000 0.442 185 P HA 0.292 nan 4.420 nan 0.000 0.293 185 P C -0.805 176.436 177.300 -0.099 0.000 1.313 185 P CA -0.293 62.713 63.100 -0.157 0.000 0.787 185 P CB 1.039 32.645 31.700 -0.156 0.000 0.910 186 I N 3.236 123.761 120.570 -0.075 0.000 2.464 186 I HA 0.340 4.510 4.170 -0.001 0.000 0.277 186 I C 1.020 177.209 176.117 0.119 0.000 1.040 186 I CA -0.516 60.809 61.300 0.041 0.000 1.153 186 I CB 1.662 39.697 38.000 0.058 0.000 1.274 186 I HN 0.317 nan 8.210 nan 0.000 0.469 187 G N 4.213 113.074 108.800 0.102 0.000 2.528 187 G HA2 0.507 4.467 3.960 -0.001 0.000 0.289 187 G HA3 0.507 4.467 3.960 -0.001 0.000 0.289 187 G C -0.959 173.993 174.900 0.087 0.000 1.192 187 G CA -0.386 44.772 45.100 0.097 0.000 0.921 187 G HN 0.326 nan 8.290 nan 0.000 0.512 188 V N 0.553 120.490 119.914 0.038 0.000 2.525 188 V HA 0.830 4.950 4.120 -0.001 0.000 0.299 188 V C 0.411 176.468 176.094 -0.061 0.000 1.034 188 V CA 1.146 63.394 62.300 -0.086 0.000 0.863 188 V CB 0.902 32.647 31.823 -0.130 0.000 0.999 188 V HN 1.966 nan 8.190 nan 0.000 0.423 189 G N 6.671 115.406 108.800 -0.108 0.000 2.384 189 G HA2 0.145 4.105 3.960 -0.001 0.000 0.113 189 G HA3 0.145 4.105 3.960 -0.001 0.000 0.113 189 G C -1.144 173.702 174.900 -0.089 0.000 1.224 189 G CA -0.674 44.376 45.100 -0.082 0.000 1.126 189 G HN 0.734 nan 8.290 nan 0.000 0.461 190 R N 0.817 121.281 120.500 -0.061 0.000 2.599 190 R HA 0.534 4.874 4.340 -0.001 0.000 0.295 190 R C -1.947 174.329 176.300 -0.039 0.000 0.963 190 R CA -1.825 54.242 56.100 -0.055 0.000 0.883 190 R CB 1.953 32.224 30.300 -0.050 0.000 1.171 190 R HN 0.143 nan 8.270 nan 0.000 0.450 191 P HA -0.137 nan 4.420 nan 0.000 0.220 191 P C 0.212 177.499 177.300 -0.022 0.000 1.144 191 P CA 1.208 64.294 63.100 -0.023 0.000 0.800 191 P CB 0.496 32.185 31.700 -0.018 0.000 0.772 192 E N -1.096 119.090 120.200 -0.024 0.000 2.274 192 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 192 E C 1.298 177.884 176.600 -0.024 0.000 0.996 192 E CA 0.972 57.359 56.400 -0.022 0.000 0.840 192 E CB -0.452 29.235 29.700 -0.023 0.000 0.772 192 E HN 0.339 nan 8.360 nan 0.000 0.491 193 D N -0.690 119.694 120.400 -0.026 0.000 2.338 193 D HA 0.076 4.716 4.640 -0.001 0.000 0.224 193 D C 1.843 178.129 176.300 -0.024 0.000 0.967 193 D CA 0.444 54.428 54.000 -0.026 0.000 0.896 193 D CB 0.071 40.855 40.800 -0.027 0.000 1.028 193 D HN 0.132 nan 8.370 nan 0.000 0.493 194 L N -0.247 120.962 121.223 -0.023 0.000 2.084 194 L HA 0.312 4.651 4.340 -0.001 0.000 0.202 194 L C 1.158 178.014 176.870 -0.024 0.000 1.074 194 L CA 0.719 55.546 54.840 -0.021 0.000 0.757 194 L CB -0.064 41.984 42.059 -0.018 0.000 0.918 194 L HN 0.096 nan 8.230 nan 0.000 0.444 195 G N -1.576 107.211 108.800 -0.022 0.000 2.358 195 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.303 195 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.303 195 G C -0.796 174.093 174.900 -0.017 0.000 1.537 195 G CA -0.521 44.566 45.100 -0.022 0.000 0.928 195 G HN -0.115 nan 8.290 nan 0.000 0.656 196 D N -0.488 119.903 120.400 -0.016 0.000 2.324 196 D HA -0.026 4.613 4.640 -0.001 0.000 0.212 196 D C 1.804 178.098 176.300 -0.010 0.000 0.984 196 D CA 1.088 55.081 54.000 -0.012 0.000 0.885 196 D CB 0.382 41.176 40.800 -0.011 0.000 0.996 196 D HN 0.539 nan 8.370 nan 0.000 0.505 197 D N 1.418 121.809 120.400 -0.014 0.000 2.264 197 D HA -0.105 4.535 4.640 -0.001 0.000 0.208 197 D C 1.499 177.788 176.300 -0.019 0.000 0.966 197 D CA 0.366 54.356 54.000 -0.016 0.000 0.864 197 D CB -0.350 40.438 40.800 -0.020 0.000 0.933 197 D HN 0.366 nan 8.370 nan 0.000 0.499 198 I N -2.407 118.152 120.570 -0.019 0.000 3.210 198 I HA 0.376 4.546 4.170 -0.001 0.000 0.316 198 I C -0.071 176.047 176.117 0.002 0.000 1.067 198 I CA -1.508 59.780 61.300 -0.020 0.000 1.047 198 I CB 1.588 39.570 38.000 -0.030 0.000 1.352 198 I HN -0.263 nan 8.210 nan 0.000 0.565 199 V N 3.848 123.770 119.914 0.015 0.000 2.364 199 V HA 0.466 4.586 4.120 -0.001 0.000 0.272 199 V C -0.331 175.837 176.094 0.122 0.000 1.036 199 V CA -0.207 62.138 62.300 0.075 0.000 0.880 199 V CB 0.512 32.369 31.823 0.056 0.000 0.991 199 V HN 0.530 nan 8.190 nan 0.000 0.460 200 I N 6.992 127.620 120.570 0.098 0.000 2.493 200 I HA 0.566 4.736 4.170 -0.001 0.000 0.298 200 I C -0.153 175.951 176.117 -0.021 0.000 0.998 200 I CA -0.546 60.777 61.300 0.038 0.000 1.137 200 I CB 2.104 40.098 38.000 -0.010 0.000 1.310 200 I HN 0.514 nan 8.210 nan 0.000 0.445 201 V N 3.038 122.862 119.914 -0.150 0.000 2.555 201 V HA 0.553 4.673 4.120 -0.001 0.000 0.302 201 V C -2.420 173.438 176.094 -0.393 0.000 1.038 201 V CA -1.721 60.358 62.300 -0.369 0.000 0.887 201 V CB 1.503 32.972 31.823 -0.591 0.000 0.991 201 V HN 0.517 nan 8.190 nan 0.000 0.434 202 P HA -0.071 nan 4.420 nan 0.000 0.215 202 P C 0.012 177.094 177.300 -0.363 0.000 1.153 202 P CA 1.670 64.556 63.100 -0.357 0.000 0.853 202 P CB 0.110 31.601 31.700 -0.349 0.000 0.788 203 D N -3.905 116.193 120.400 -0.504 0.000 2.531 203 D HA 0.100 4.739 4.640 -0.001 0.000 0.244 203 D C 0.264 176.296 176.300 -0.447 0.000 1.090 203 D CA -0.396 53.372 54.000 -0.386 0.000 0.989 203 D CB 0.762 41.389 40.800 -0.288 0.000 1.433 203 D HN -0.099 nan 8.370 nan 0.000 0.492 204 T N -3.063 111.306 114.554 -0.308 0.000 3.163 204 T HA -0.068 4.282 4.350 -0.001 0.000 0.260 204 T C 1.482 176.117 174.700 -0.107 0.000 1.156 204 T CA 0.668 62.600 62.100 -0.281 0.000 1.072 204 T CB -0.142 68.772 68.868 0.076 0.000 0.937 204 T HN 0.316 nan 8.240 nan 0.000 0.528 205 S N 0.606 116.279 115.700 -0.046 0.000 2.496 205 S HA -0.023 4.447 4.470 -0.001 0.000 0.224 205 S C 1.175 175.838 174.600 0.105 0.000 0.996 205 S CA -0.013 58.232 58.200 0.074 0.000 0.927 205 S CB -0.419 62.828 63.200 0.079 0.000 0.774 205 S HN 0.691 nan 8.310 nan 0.000 0.524 206 H N -0.343 118.579 119.070 -0.247 0.000 2.536 206 H HA 0.253 4.808 4.556 -0.001 0.000 0.276 206 H C -0.431 174.759 175.328 -0.230 0.000 1.019 206 H CA -0.135 55.723 56.048 -0.316 0.000 1.159 206 H CB -0.554 28.894 29.762 -0.523 0.000 1.373 206 H HN 0.478 nan 8.280 nan 0.000 0.584 207 Y N 1.995 122.297 120.300 0.004 0.000 2.767 207 Y HA 0.075 4.625 4.550 -0.001 0.000 0.354 207 Y C 0.841 176.808 175.900 0.111 0.000 1.292 207 Y CA -0.829 57.304 58.100 0.056 0.000 1.749 207 Y CB -0.069 38.429 38.460 0.064 0.000 1.841 207 Y HN 0.128 nan 8.280 nan 0.000 0.454 208 T N -2.408 112.315 114.554 0.281 0.000 2.912 208 T HA 0.319 4.669 4.350 -0.001 0.000 0.280 208 T C 0.379 175.223 174.700 0.240 0.000 0.989 208 T CA -0.891 61.340 62.100 0.219 0.000 0.995 208 T CB 1.379 70.344 68.868 0.161 0.000 1.077 208 T HN 0.457 nan 8.240 nan 0.000 0.531 209 L N 1.104 122.445 121.223 0.196 0.000 2.888 209 L HA 0.293 4.632 4.340 -0.001 0.000 0.237 209 L C 1.278 178.262 176.870 0.189 0.000 1.288 209 L CA 0.336 55.298 54.840 0.203 0.000 1.110 209 L CB -0.266 41.901 42.059 0.180 0.000 1.441 209 L HN 0.851 nan 8.230 nan 0.000 0.474 210 E N -1.340 118.979 120.200 0.197 0.000 2.603 210 E HA -0.023 4.326 4.350 -0.001 0.000 0.218 210 E C 1.229 177.937 176.600 0.181 0.000 0.878 210 E CA 0.080 56.587 56.400 0.179 0.000 1.348 210 E CB 0.111 29.907 29.700 0.161 0.000 1.318 210 E HN 0.252 nan 8.360 nan 0.000 0.673 211 F N 0.837 120.830 119.950 0.072 0.000 2.317 211 F HA 0.330 4.857 4.527 -0.001 0.000 0.290 211 F C 0.713 176.503 175.800 -0.017 0.000 1.075 211 F CA 0.452 58.483 58.000 0.052 0.000 1.380 211 F CB 0.399 39.456 39.000 0.094 0.000 1.093 211 F HN -0.101 nan 8.300 nan 0.000 0.524 212 L N 3.206 124.451 121.223 0.035 0.000 2.544 212 L HA 0.043 4.382 4.340 -0.001 0.000 0.240 212 L C -0.491 176.125 176.870 -0.424 0.000 1.421 212 L CA 0.108 54.811 54.840 -0.229 0.000 1.206 212 L CB -1.088 40.834 42.059 -0.229 0.000 1.463 212 L HN -0.104 nan 8.230 nan 0.000 0.437 213 K N 1.494 121.621 120.400 -0.454 0.000 2.213 213 K HA 0.190 4.510 4.320 -0.001 0.000 0.270 213 K C 0.369 176.510 176.600 -0.765 0.000 1.002 213 K CA -0.564 55.365 56.287 -0.597 0.000 0.868 213 K CB 1.304 33.593 32.500 -0.351 0.000 1.093 213 K HN 0.090 nan 8.250 nan 0.000 0.454 214 E N 2.618 122.153 120.200 -1.109 0.000 2.413 214 E HA -0.083 4.267 4.350 -0.001 0.000 0.277 214 E C 0.361 176.544 176.600 -0.694 0.000 1.114 214 E CA 0.215 56.070 56.400 -0.909 0.000 1.111 214 E CB -0.458 28.771 29.700 -0.784 0.000 1.066 214 E HN 0.428 nan 8.360 nan 0.000 0.454 215 V N 1.529 121.217 119.914 -0.377 0.000 2.745 215 V HA -0.277 3.843 4.120 -0.001 0.000 0.150 215 V C 0.417 176.534 176.094 0.039 0.000 0.454 215 V CA 1.144 63.360 62.300 -0.141 0.000 1.212 215 V CB -0.774 31.004 31.823 -0.075 0.000 1.411 215 V HN 0.507 nan 8.190 nan 0.000 1.061 216 W N 0.000 121.270 121.300 -0.050 0.000 2.388 216 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 216 W CA 0.000 57.324 57.345 -0.036 0.000 1.226 216 W CB 0.000 29.445 29.460 -0.026 0.000 1.126 216 W HN 0.000 nan 8.180 nan 0.000 0.535