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 3lga_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIREGDKVVL VDPRGKRYLI TVSKRDFHTD LGILKLEEII GRNFGEAIKS DATA SEQUENCE HKGHEFKILR PRIVDYLDKM KRGPQIVHPK DAALIVAYAG ISPGDFIVEA DATA SEQUENCE GVGSGALTLF LANIVGPEGR VVSYEIREDF AKLAWENIKW AGFDDRVTIK DATA SEQUENCE LKDIYEGIEE ENVDHVILDL PQPERVVEHA AKALKPGGFF VAYTPCSNQV DATA SEQUENCE MRLHEKLREF KDYFMKPRTI NVLVFDQEVK KECMRPRTTA LVHTGYITFA DATA SEQUENCE RRI 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 0.000 176.223 176.300 -0.129 0.000 1.140 1 M CA 0.000 55.246 55.300 -0.090 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 I N 2.284 122.725 120.570 -0.215 0.000 2.379 2 I HA 0.229 4.401 4.170 0.003 0.000 0.290 2 I C 0.469 176.514 176.117 -0.121 0.000 1.063 2 I CA -0.120 61.048 61.300 -0.220 0.000 1.351 2 I CB 0.278 38.068 38.000 -0.348 0.000 1.410 2 I HN 0.262 nan 8.210 nan 0.000 0.505 3 R N 4.716 125.170 120.500 -0.076 0.000 2.782 3 R HA 0.349 4.690 4.340 0.003 0.000 0.258 3 R C -0.221 176.053 176.300 -0.043 0.000 1.055 3 R CA -0.999 55.070 56.100 -0.051 0.000 1.065 3 R CB 0.827 31.106 30.300 -0.034 0.000 1.172 3 R HN 0.574 nan 8.270 nan 0.000 0.510 4 E N -0.178 120.001 120.200 -0.035 0.000 2.414 4 E HA 0.172 4.524 4.350 0.003 0.000 0.263 4 E C 0.465 177.053 176.600 -0.019 0.000 1.000 4 E CA 0.989 57.372 56.400 -0.028 0.000 0.914 4 E CB 0.203 29.888 29.700 -0.024 0.000 0.948 4 E HN 0.725 nan 8.360 nan 0.000 0.444 5 G N 3.754 112.544 108.800 -0.016 0.000 2.195 5 G HA2 -0.225 3.737 3.960 0.003 0.000 0.246 5 G HA3 -0.225 3.737 3.960 0.003 0.000 0.246 5 G C -0.218 174.679 174.900 -0.005 0.000 0.984 5 G CA 0.129 45.224 45.100 -0.008 0.000 0.633 5 G HN 0.659 nan 8.290 nan 0.000 0.525 6 D N 1.261 121.658 120.400 -0.006 0.000 2.372 6 D HA 0.447 5.088 4.640 0.003 0.000 0.243 6 D C 0.767 177.075 176.300 0.013 0.000 1.121 6 D CA 0.323 54.329 54.000 0.009 0.000 0.898 6 D CB 0.711 41.523 40.800 0.021 0.000 1.202 6 D HN 0.354 nan 8.370 nan 0.000 0.428 7 K N 0.478 120.888 120.400 0.017 0.000 2.118 7 K HA 0.593 4.915 4.320 0.003 0.000 0.267 7 K C -0.707 175.910 176.600 0.029 0.000 0.991 7 K CA -0.764 55.523 56.287 -0.000 0.000 0.916 7 K CB 1.825 34.300 32.500 -0.041 0.000 1.041 7 K HN 0.083 nan 8.250 nan 0.000 0.455 8 V N 2.218 122.135 119.914 0.006 0.000 2.971 8 V HA 0.243 4.365 4.120 0.003 0.000 0.309 8 V C -1.051 175.034 176.094 -0.015 0.000 1.130 8 V CA -0.937 61.400 62.300 0.061 0.000 0.964 8 V CB 2.557 34.430 31.823 0.083 0.000 1.029 8 V HN 0.442 nan 8.190 nan 0.000 0.427 9 V N 5.577 125.484 119.914 -0.010 0.000 2.394 9 V HA 0.492 4.614 4.120 0.003 0.000 0.282 9 V C -0.246 175.893 176.094 0.075 0.000 1.031 9 V CA -0.455 61.841 62.300 -0.007 0.000 0.881 9 V CB 1.462 33.243 31.823 -0.070 0.000 0.982 9 V HN 0.583 nan 8.190 nan 0.000 0.451 10 L N 5.498 126.806 121.223 0.141 0.000 2.282 10 L HA 0.580 4.922 4.340 0.003 0.000 0.288 10 L C -0.541 176.527 176.870 0.330 0.000 1.033 10 L CA -0.700 54.293 54.840 0.254 0.000 0.807 10 L CB 1.794 44.023 42.059 0.284 0.000 1.209 10 L HN 0.353 nan 8.230 nan 0.000 0.423 11 V N 1.906 121.958 119.914 0.230 0.000 2.347 11 V HA 0.191 4.313 4.120 0.003 0.000 0.280 11 V C -0.002 176.069 176.094 -0.038 0.000 1.021 11 V CA -0.830 61.538 62.300 0.113 0.000 0.847 11 V CB 1.328 33.173 31.823 0.036 0.000 0.990 11 V HN 0.618 nan 8.190 nan 0.000 0.444 12 D N 6.228 126.549 120.400 -0.131 0.000 2.474 12 D HA 0.045 4.687 4.640 0.003 0.000 0.232 12 D C -1.320 174.799 176.300 -0.302 0.000 1.177 12 D CA -1.041 52.696 54.000 -0.438 0.000 0.876 12 D CB 1.054 41.758 40.800 -0.161 0.000 1.208 12 D HN 0.283 nan 8.370 nan 0.000 0.464 13 P HA -0.088 nan 4.420 nan 0.000 0.218 13 P C 0.856 178.086 177.300 -0.116 0.000 1.148 13 P CA 1.235 64.234 63.100 -0.169 0.000 0.822 13 P CB 0.237 31.853 31.700 -0.141 0.000 0.784 14 R N -1.783 118.642 120.500 -0.125 0.000 2.307 14 R HA 0.167 4.509 4.340 0.003 0.000 0.199 14 R C 1.342 177.604 176.300 -0.063 0.000 1.000 14 R CA 0.768 56.821 56.100 -0.078 0.000 1.023 14 R CB -0.550 29.710 30.300 -0.068 0.000 0.908 14 R HN 0.188 nan 8.270 nan 0.000 0.473 15 G N 1.667 110.423 108.800 -0.073 0.000 2.141 15 G HA2 -0.345 3.616 3.960 0.003 0.000 0.242 15 G HA3 -0.345 3.616 3.960 0.003 0.000 0.242 15 G C 0.005 174.872 174.900 -0.054 0.000 0.982 15 G CA 0.168 45.235 45.100 -0.054 0.000 0.662 15 G HN 0.346 nan 8.290 nan 0.000 0.527 16 K N 0.545 120.908 120.400 -0.060 0.000 2.350 16 K HA 0.502 4.824 4.320 0.003 0.000 0.279 16 K C 0.657 177.196 176.600 -0.101 0.000 1.027 16 K CA -0.411 55.814 56.287 -0.104 0.000 0.969 16 K CB 0.311 32.739 32.500 -0.120 0.000 0.954 16 K HN 0.312 nan 8.250 nan 0.000 0.474 17 R N 2.825 123.216 120.500 -0.181 0.000 2.474 17 R HA 0.277 4.619 4.340 0.003 0.000 0.295 17 R C -1.218 174.919 176.300 -0.272 0.000 0.980 17 R CA -0.590 55.445 56.100 -0.109 0.000 0.934 17 R CB 0.991 31.245 30.300 -0.077 0.000 1.101 17 R HN 0.514 nan 8.270 nan 0.000 0.469 18 Y N 2.190 122.553 120.300 0.104 0.000 2.326 18 Y HA 0.295 4.846 4.550 0.002 0.000 0.329 18 Y C -0.323 175.579 175.900 0.003 0.000 0.973 18 Y CA -0.622 57.536 58.100 0.097 0.000 1.162 18 Y CB 1.499 40.047 38.460 0.147 0.000 1.147 18 Y HN 0.315 nan 8.280 nan 0.000 0.456 19 L N 5.397 126.704 121.223 0.139 0.000 2.260 19 L HA 0.551 4.892 4.340 0.003 0.000 0.289 19 L C -1.280 175.654 176.870 0.106 0.000 1.057 19 L CA -0.449 54.438 54.840 0.078 0.000 0.811 19 L CB 0.310 42.427 42.059 0.097 0.000 1.184 19 L HN 0.609 nan 8.230 nan 0.000 0.429 20 I N 2.892 123.462 120.570 0.001 0.000 2.730 20 I HA 0.345 4.517 4.170 0.003 0.000 0.298 20 I C -0.085 176.016 176.117 -0.025 0.000 1.089 20 I CA -0.096 61.157 61.300 -0.077 0.000 1.041 20 I CB 2.629 40.434 38.000 -0.326 0.000 1.235 20 I HN 0.382 nan 8.210 nan 0.000 0.423 21 T N 4.596 119.150 114.554 -0.000 0.000 2.806 21 T HA 0.404 4.755 4.350 0.003 0.000 0.290 21 T C -0.294 174.384 174.700 -0.037 0.000 0.966 21 T CA -0.389 61.715 62.100 0.006 0.000 1.060 21 T CB 0.863 69.757 68.868 0.043 0.000 0.927 21 T HN 0.243 nan 8.240 nan 0.000 0.485 22 V N 4.859 124.752 119.914 -0.035 0.000 2.439 22 V HA 0.419 4.541 4.120 0.003 0.000 0.271 22 V C 0.601 176.675 176.094 -0.034 0.000 1.040 22 V CA -0.031 62.240 62.300 -0.049 0.000 1.002 22 V CB 0.014 31.807 31.823 -0.049 0.000 1.000 22 V HN 1.113 nan 8.190 nan 0.000 0.477 23 S N 4.142 119.820 115.700 -0.035 0.000 2.720 23 S HA 0.577 5.048 4.470 0.003 0.000 0.287 23 S C -0.572 174.012 174.600 -0.025 0.000 1.168 23 S CA -1.142 57.045 58.200 -0.022 0.000 0.832 23 S CB 1.758 64.953 63.200 -0.008 0.000 1.166 23 S HN 0.509 nan 8.310 nan 0.000 0.493 24 K N 1.157 121.546 120.400 -0.018 0.000 2.758 24 K HA 0.343 4.665 4.320 0.003 0.000 0.250 24 K C -0.111 176.481 176.600 -0.013 0.000 1.268 24 K CA -0.338 55.938 56.287 -0.019 0.000 1.228 24 K CB 0.027 32.517 32.500 -0.016 0.000 1.715 24 K HN 0.252 nan 8.250 nan 0.000 0.334 25 R N 0.434 120.927 120.500 -0.011 0.000 2.939 25 R HA 0.337 4.678 4.340 0.003 0.000 0.254 25 R C -0.757 175.534 176.300 -0.015 0.000 1.123 25 R CA -0.955 55.145 56.100 -0.001 0.000 1.020 25 R CB 0.972 31.287 30.300 0.024 0.000 1.206 25 R HN 0.151 nan 8.270 nan 0.000 0.491 26 D N 0.619 121.001 120.400 -0.031 0.000 2.177 26 D HA 0.291 4.933 4.640 0.003 0.000 0.247 26 D C -1.111 175.123 176.300 -0.109 0.000 1.063 26 D CA -0.039 53.894 54.000 -0.113 0.000 0.867 26 D CB 0.799 41.482 40.800 -0.195 0.000 1.168 26 D HN 0.194 nan 8.370 nan 0.000 0.445 27 F N 2.868 122.629 119.950 -0.316 0.000 2.449 27 F HA 0.254 4.784 4.527 0.005 0.000 0.342 27 F C -0.186 175.395 175.800 -0.364 0.000 1.127 27 F CA -0.700 57.128 58.000 -0.287 0.000 0.975 27 F CB 0.826 39.676 39.000 -0.250 0.000 1.146 27 F HN 0.273 nan 8.300 nan 0.000 0.444 28 H N 4.692 123.353 119.070 -0.683 0.000 2.668 28 H HA 0.312 4.870 4.556 0.003 0.000 0.303 28 H C -0.423 174.503 175.328 -0.671 0.000 1.074 28 H CA -0.115 55.633 56.048 -0.499 0.000 1.406 28 H CB 1.349 30.928 29.762 -0.306 0.000 1.442 28 H HN 0.555 nan 8.280 nan 0.000 0.482 29 T N 2.132 116.502 114.554 -0.308 0.000 2.908 29 T HA -0.010 4.341 4.350 0.003 0.000 0.290 29 T C 1.309 175.983 174.700 -0.042 0.000 1.034 29 T CA -0.853 61.107 62.100 -0.234 0.000 1.010 29 T CB 2.292 71.035 68.868 -0.208 0.000 1.068 29 T HN 0.586 nan 8.240 nan 0.000 0.481 30 D N 0.840 121.259 120.400 0.031 0.000 2.585 30 D HA -0.189 4.452 4.640 0.003 0.000 0.190 30 D C 0.842 177.167 176.300 0.042 0.000 1.057 30 D CA 1.758 55.795 54.000 0.062 0.000 0.900 30 D CB 0.186 41.060 40.800 0.124 0.000 0.900 30 D HN 0.450 nan 8.370 nan 0.000 0.463 31 L N -0.393 120.872 121.223 0.070 0.000 3.017 31 L HA 0.388 4.730 4.340 0.003 0.000 0.255 31 L C 0.976 177.897 176.870 0.086 0.000 1.247 31 L CA 0.026 54.898 54.840 0.053 0.000 1.038 31 L CB 0.727 42.773 42.059 -0.021 0.000 1.380 31 L HN 0.205 nan 8.230 nan 0.000 0.548 32 G N 0.441 109.226 108.800 -0.026 0.000 2.498 32 G HA2 -0.117 3.844 3.960 0.003 0.000 0.651 32 G HA3 -0.117 3.844 3.960 0.003 0.000 0.651 32 G C -0.861 173.935 174.900 -0.173 0.000 1.284 32 G CA -0.969 43.999 45.100 -0.220 0.000 0.950 32 G HN -0.011 nan 8.290 nan 0.000 0.511 33 I N 0.434 120.927 120.570 -0.128 0.000 2.353 33 I HA 0.519 4.690 4.170 0.003 0.000 0.293 33 I C 0.391 176.447 176.117 -0.101 0.000 0.992 33 I CA -0.599 60.671 61.300 -0.050 0.000 1.268 33 I CB 1.320 39.380 38.000 0.101 0.000 1.387 33 I HN 0.393 nan 8.210 nan 0.000 0.478 34 L N 6.621 127.738 121.223 -0.177 0.000 2.317 34 L HA 0.438 4.779 4.340 0.003 0.000 0.281 34 L C 0.018 176.829 176.870 -0.098 0.000 1.024 34 L CA -0.836 53.906 54.840 -0.162 0.000 0.810 34 L CB 1.080 42.975 42.059 -0.274 0.000 1.240 34 L HN 0.392 nan 8.230 nan 0.000 0.427 35 K N 4.700 125.056 120.400 -0.073 0.000 2.244 35 K HA 0.261 4.583 4.320 0.003 0.000 0.263 35 K C 0.846 177.410 176.600 -0.060 0.000 1.103 35 K CA -0.138 56.116 56.287 -0.055 0.000 0.966 35 K CB 0.987 33.465 32.500 -0.036 0.000 1.429 35 K HN 0.636 nan 8.250 nan 0.000 0.434 36 L N 1.701 122.886 121.223 -0.063 0.000 2.265 36 L HA -0.200 4.142 4.340 0.003 0.000 0.215 36 L C 2.290 179.123 176.870 -0.062 0.000 1.117 36 L CA 1.066 55.860 54.840 -0.076 0.000 0.782 36 L CB -0.235 41.774 42.059 -0.084 0.000 0.914 36 L HN 0.561 nan 8.230 nan 0.000 0.441 37 E N 0.839 121.011 120.200 -0.048 0.000 2.265 37 E HA -0.253 4.099 4.350 0.003 0.000 0.196 37 E C 1.361 177.934 176.600 -0.044 0.000 0.996 37 E CA 1.114 57.489 56.400 -0.042 0.000 0.832 37 E CB -0.272 29.409 29.700 -0.033 0.000 0.756 37 E HN 0.601 nan 8.360 nan 0.000 0.491 38 E N 0.657 120.830 120.200 -0.044 0.000 2.268 38 E HA -0.062 4.290 4.350 0.003 0.000 0.195 38 E C 2.132 178.702 176.600 -0.050 0.000 0.995 38 E CA 0.726 57.102 56.400 -0.041 0.000 0.836 38 E CB -0.171 29.509 29.700 -0.033 0.000 0.763 38 E HN 0.366 nan 8.360 nan 0.000 0.491 39 I N 1.223 121.757 120.570 -0.061 0.000 2.315 39 I HA -0.161 4.010 4.170 0.003 0.000 0.248 39 I C 1.060 177.122 176.117 -0.093 0.000 1.117 39 I CA 0.392 61.646 61.300 -0.077 0.000 1.404 39 I CB -0.129 37.822 38.000 -0.081 0.000 1.071 39 I HN 0.008 nan 8.210 nan 0.000 0.419 40 I N 1.622 122.145 120.570 -0.077 0.000 2.845 40 I HA -0.105 4.066 4.170 0.003 0.000 0.296 40 I C 1.584 177.654 176.117 -0.079 0.000 1.216 40 I CA 1.110 62.364 61.300 -0.076 0.000 1.438 40 I CB -0.073 37.894 38.000 -0.056 0.000 1.342 40 I HN 0.480 nan 8.210 nan 0.000 0.577 41 G N 4.861 113.607 108.800 -0.089 0.000 2.267 41 G HA2 -0.273 3.689 3.960 0.003 0.000 0.257 41 G HA3 -0.273 3.689 3.960 0.003 0.000 0.257 41 G C 0.624 175.464 174.900 -0.100 0.000 0.998 41 G CA -0.117 44.934 45.100 -0.082 0.000 0.620 41 G HN 0.613 nan 8.290 nan 0.000 0.529 42 R N 0.194 120.621 120.500 -0.121 0.000 2.652 42 R HA 0.488 4.830 4.340 0.003 0.000 0.271 42 R C -0.104 176.067 176.300 -0.215 0.000 1.129 42 R CA -0.292 55.727 56.100 -0.134 0.000 1.200 42 R CB 0.184 30.416 30.300 -0.113 0.000 1.146 42 R HN 0.243 nan 8.270 nan 0.000 0.581 43 N N 0.002 118.584 118.700 -0.196 0.000 2.292 43 N HA 0.269 5.011 4.740 0.003 0.000 0.303 43 N C -0.926 174.442 175.510 -0.237 0.000 1.140 43 N CA -0.570 52.329 53.050 -0.252 0.000 0.788 43 N CB 0.922 39.346 38.487 -0.105 0.000 1.361 43 N HN 0.191 nan 8.380 nan 0.000 0.489 44 F N 0.839 120.780 119.950 -0.014 0.000 2.608 44 F HA 0.209 4.736 4.527 0.001 0.000 0.380 44 F C 1.870 177.665 175.800 -0.009 0.000 1.083 44 F CA 1.109 59.100 58.000 -0.015 0.000 1.266 44 F CB -0.169 38.819 39.000 -0.021 0.000 1.076 44 F HN 0.764 nan 8.300 nan 0.000 0.574 45 G N 1.605 110.516 108.800 0.185 0.000 2.349 45 G HA2 -0.213 3.749 3.960 0.003 0.000 0.213 45 G HA3 -0.213 3.749 3.960 0.003 0.000 0.213 45 G C 0.391 175.329 174.900 0.063 0.000 1.044 45 G CA -0.146 45.013 45.100 0.098 0.000 0.633 45 G HN 0.551 nan 8.290 nan 0.000 0.506 46 E N 0.596 120.822 120.200 0.044 0.000 2.605 46 E HA 0.592 4.944 4.350 0.003 0.000 0.255 46 E C 0.491 177.115 176.600 0.040 0.000 1.369 46 E CA 0.217 56.632 56.400 0.024 0.000 1.017 46 E CB 0.734 30.430 29.700 -0.006 0.000 1.086 46 E HN 0.974 nan 8.360 nan 0.000 0.605 47 A N 0.272 123.114 122.820 0.037 0.000 2.566 47 A HA 0.625 4.947 4.320 0.003 0.000 0.292 47 A C -1.449 176.170 177.584 0.058 0.000 1.112 47 A CA -0.597 51.478 52.037 0.064 0.000 0.707 47 A CB 1.200 20.241 19.000 0.069 0.000 1.302 47 A HN 0.316 nan 8.150 nan 0.000 0.409 48 I N 0.480 121.107 120.570 0.095 0.000 2.785 48 I HA 0.486 4.658 4.170 0.003 0.000 0.302 48 I C -0.434 175.763 176.117 0.135 0.000 1.069 48 I CA -0.765 60.580 61.300 0.074 0.000 1.045 48 I CB 2.135 40.154 38.000 0.032 0.000 1.236 48 I HN 0.601 nan 8.210 nan 0.000 0.429 49 K N 2.300 122.756 120.400 0.093 0.000 2.207 49 K HA 0.470 4.792 4.320 0.003 0.000 0.255 49 K C -0.114 176.534 176.600 0.080 0.000 0.941 49 K CA -0.478 55.882 56.287 0.122 0.000 0.825 49 K CB 2.342 34.883 32.500 0.068 0.000 1.119 49 K HN 0.752 nan 8.250 nan 0.000 0.430 50 S N 0.932 116.704 115.700 0.121 0.000 2.624 50 S HA 0.030 4.502 4.470 0.003 0.000 0.263 50 S C 1.458 176.043 174.600 -0.025 0.000 1.287 50 S CA -0.258 57.940 58.200 -0.004 0.000 0.990 50 S CB 0.319 63.524 63.200 0.007 0.000 0.950 50 S HN 0.822 nan 8.310 nan 0.000 0.561 51 H N 0.471 119.550 119.070 0.015 0.000 2.489 51 H HA 0.043 4.600 4.556 0.003 0.000 0.293 51 H C 0.905 176.239 175.328 0.009 0.000 1.066 51 H CA 1.230 57.281 56.048 0.004 0.000 1.305 51 H CB -0.217 29.541 29.762 -0.006 0.000 1.386 51 H HN 0.633 nan 8.280 nan 0.000 0.551 52 K N 0.380 120.619 120.400 -0.269 0.000 2.458 52 K HA 0.104 4.425 4.320 0.003 0.000 0.194 52 K C 0.908 177.393 176.600 -0.191 0.000 1.024 52 K CA 0.336 56.544 56.287 -0.131 0.000 1.108 52 K CB 0.454 32.880 32.500 -0.123 0.000 0.846 52 K HN 0.581 nan 8.250 nan 0.000 0.518 53 G N 1.682 110.411 108.800 -0.118 0.000 2.148 53 G HA2 -0.236 3.726 3.960 0.003 0.000 0.254 53 G HA3 -0.236 3.726 3.960 0.003 0.000 0.254 53 G C -0.306 174.502 174.900 -0.154 0.000 0.981 53 G CA -0.143 44.883 45.100 -0.124 0.000 0.670 53 G HN 0.414 nan 8.290 nan 0.000 0.528 54 H N 0.680 119.785 119.070 0.058 0.000 2.646 54 H HA 0.380 4.937 4.556 0.002 0.000 0.325 54 H C 0.363 175.787 175.328 0.161 0.000 1.075 54 H CA -0.036 56.059 56.048 0.078 0.000 1.421 54 H CB 1.240 31.055 29.762 0.089 0.000 1.461 54 H HN 0.506 nan 8.280 nan 0.000 0.525 55 E N 3.447 123.755 120.200 0.180 0.000 2.229 55 E HA 0.188 4.540 4.350 0.003 0.000 0.283 55 E C -1.020 175.608 176.600 0.047 0.000 1.030 55 E CA -0.476 56.013 56.400 0.147 0.000 0.836 55 E CB 0.500 30.240 29.700 0.067 0.000 1.068 55 E HN 0.343 nan 8.360 nan 0.000 0.401 56 F N 3.931 123.913 119.950 0.054 0.000 2.427 56 F HA 0.327 4.855 4.527 0.002 0.000 0.348 56 F C 0.233 176.060 175.800 0.045 0.000 1.125 56 F CA -0.970 57.064 58.000 0.057 0.000 0.989 56 F CB 1.390 40.420 39.000 0.049 0.000 1.165 56 F HN 0.185 nan 8.300 nan 0.000 0.442 57 K N 4.229 124.718 120.400 0.148 0.000 2.185 57 K HA 0.537 4.859 4.320 0.003 0.000 0.271 57 K C -0.666 176.014 176.600 0.132 0.000 1.013 57 K CA -0.333 56.019 56.287 0.110 0.000 0.943 57 K CB 1.329 33.864 32.500 0.059 0.000 0.998 57 K HN 0.523 nan 8.250 nan 0.000 0.468 58 I N 4.073 124.716 120.570 0.122 0.000 2.330 58 I HA 0.265 4.437 4.170 0.003 0.000 0.289 58 I C -0.541 175.712 176.117 0.226 0.000 1.001 58 I CA -0.510 60.882 61.300 0.153 0.000 1.193 58 I CB 0.580 38.645 38.000 0.109 0.000 1.345 58 I HN 0.279 nan 8.210 nan 0.000 0.461 59 L N 5.560 126.896 121.223 0.188 0.000 2.341 59 L HA 0.568 4.910 4.340 0.003 0.000 0.267 59 L C 0.184 176.980 176.870 -0.123 0.000 1.009 59 L CA -0.942 53.936 54.840 0.063 0.000 0.819 59 L CB 2.070 44.104 42.059 -0.041 0.000 1.323 59 L HN 0.556 nan 8.230 nan 0.000 0.425 60 R N 2.061 122.117 120.500 -0.740 0.000 2.442 60 R HA 0.229 4.571 4.340 0.003 0.000 0.291 60 R C -2.328 173.705 176.300 -0.446 0.000 1.069 60 R CA -1.303 54.212 56.100 -0.974 0.000 1.022 60 R CB 0.700 30.232 30.300 -1.281 0.000 0.976 60 R HN 0.242 nan 8.270 nan 0.000 0.443 61 P HA 0.047 nan 4.420 nan 0.000 0.267 61 P C -0.802 176.295 177.300 -0.337 0.000 1.205 61 P CA 0.197 63.034 63.100 -0.439 0.000 0.765 61 P CB 0.639 31.953 31.700 -0.643 0.000 0.828 62 R N 2.215 122.531 120.500 -0.307 0.000 2.856 62 R HA 0.326 4.668 4.340 0.003 0.000 0.258 62 R C 1.224 177.478 176.300 -0.077 0.000 1.066 62 R CA -1.087 54.923 56.100 -0.150 0.000 1.045 62 R CB 0.402 30.625 30.300 -0.128 0.000 1.178 62 R HN 0.325 nan 8.270 nan 0.000 0.499 63 I N 2.025 122.620 120.570 0.042 0.000 2.248 63 I HA -0.266 3.906 4.170 0.003 0.000 0.248 63 I C 2.100 178.254 176.117 0.062 0.000 1.107 63 I CA 1.591 62.964 61.300 0.123 0.000 1.373 63 I CB -0.247 37.784 38.000 0.053 0.000 1.055 63 I HN 0.556 nan 8.210 nan 0.000 0.418 64 V N -1.785 118.122 119.914 -0.012 0.000 2.490 64 V HA -0.217 3.904 4.120 0.003 0.000 0.250 64 V C 2.007 178.085 176.094 -0.028 0.000 1.061 64 V CA 2.153 64.450 62.300 -0.005 0.000 1.064 64 V CB -1.117 30.694 31.823 -0.019 0.000 0.670 64 V HN 0.364 nan 8.190 nan 0.000 0.461 65 D N -0.403 119.919 120.400 -0.129 0.000 2.123 65 D HA -0.102 4.540 4.640 0.003 0.000 0.200 65 D C 2.119 178.310 176.300 -0.181 0.000 0.976 65 D CA 1.853 55.729 54.000 -0.206 0.000 0.831 65 D CB -0.336 40.242 40.800 -0.369 0.000 0.974 65 D HN 0.619 nan 8.370 nan 0.000 0.469 66 Y N 1.332 121.570 120.300 -0.103 0.000 2.128 66 Y HA -0.145 4.405 4.550 -0.000 0.000 0.284 66 Y C 2.633 178.638 175.900 0.174 0.000 1.154 66 Y CA 0.557 58.596 58.100 -0.101 0.000 1.149 66 Y CB -0.363 37.921 38.460 -0.293 0.000 0.976 66 Y HN -0.101 nan 8.280 nan 0.000 0.505 67 L N -0.387 120.993 121.223 0.261 0.000 2.046 67 L HA -0.246 4.096 4.340 0.003 0.000 0.208 67 L C 1.858 178.822 176.870 0.156 0.000 1.077 67 L CA 1.295 56.263 54.840 0.213 0.000 0.747 67 L CB -0.459 41.710 42.059 0.184 0.000 0.896 67 L HN 0.209 nan 8.230 nan 0.000 0.432 68 D N -0.232 120.237 120.400 0.115 0.000 2.144 68 D HA -0.113 4.529 4.640 0.003 0.000 0.200 68 D C 1.853 178.205 176.300 0.088 0.000 0.978 68 D CA 1.058 55.100 54.000 0.071 0.000 0.833 68 D CB 0.041 40.859 40.800 0.029 0.000 0.961 68 D HN 0.134 nan 8.370 nan 0.000 0.470 69 K N -0.225 120.280 120.400 0.175 0.000 2.358 69 K HA 0.173 4.495 4.320 0.003 0.000 0.197 69 K C 0.850 177.537 176.600 0.146 0.000 1.025 69 K CA -0.340 56.060 56.287 0.188 0.000 1.104 69 K CB 0.346 33.002 32.500 0.261 0.000 0.855 69 K HN 0.223 nan 8.250 nan 0.000 0.531 70 M N 1.692 121.413 119.600 0.201 0.000 2.246 70 M HA -0.066 4.416 4.480 0.003 0.000 0.327 70 M C 0.298 176.523 176.300 -0.125 0.000 1.090 70 M CA 0.608 55.932 55.300 0.040 0.000 1.087 70 M CB 0.400 33.093 32.600 0.155 0.000 1.587 70 M HN -0.123 nan 8.290 nan 0.000 0.444 71 K N 4.296 124.553 120.400 -0.239 0.000 2.339 71 K HA 0.206 4.528 4.320 0.003 0.000 0.286 71 K C -0.883 175.654 176.600 -0.106 0.000 1.050 71 K CA -0.117 56.068 56.287 -0.171 0.000 0.956 71 K CB 0.603 32.978 32.500 -0.207 0.000 0.990 71 K HN 0.644 nan 8.250 nan 0.000 0.475 72 R N 1.782 122.227 120.500 -0.091 0.000 2.771 72 R HA 0.525 4.867 4.340 0.003 0.000 0.274 72 R C -0.065 176.170 176.300 -0.108 0.000 0.987 72 R CA -1.198 54.841 56.100 -0.102 0.000 0.908 72 R CB 1.220 31.458 30.300 -0.104 0.000 1.213 72 R HN 0.563 nan 8.270 nan 0.000 0.468 73 G N 0.734 109.435 108.800 -0.164 0.000 2.563 73 G HA2 0.292 4.254 3.960 0.003 0.000 0.283 73 G HA3 0.292 4.254 3.960 0.003 0.000 0.283 73 G C -1.331 173.486 174.900 -0.139 0.000 1.309 73 G CA -1.261 43.735 45.100 -0.173 0.000 1.022 73 G HN 0.590 nan 8.290 nan 0.000 0.501 74 P HA 0.022 nan 4.420 nan 0.000 0.229 74 P C 0.167 177.428 177.300 -0.066 0.000 1.160 74 P CA 0.813 63.877 63.100 -0.060 0.000 0.777 74 P CB 0.493 32.182 31.700 -0.019 0.000 0.814 75 Q N 0.748 120.481 119.800 -0.111 0.000 2.456 75 Q HA 0.443 4.785 4.340 0.003 0.000 0.252 75 Q C -0.143 175.763 176.000 -0.156 0.000 1.042 75 Q CA -0.313 55.438 55.803 -0.088 0.000 0.766 75 Q CB 0.800 29.514 28.738 -0.040 0.000 1.196 75 Q HN 0.251 nan 8.270 nan 0.000 0.504 76 I N -2.199 118.257 120.570 -0.191 0.000 2.910 76 I HA 0.709 4.880 4.170 0.003 0.000 0.310 76 I C -0.512 175.405 176.117 -0.332 0.000 1.043 76 I CA -1.501 59.635 61.300 -0.273 0.000 1.053 76 I CB 1.520 39.333 38.000 -0.313 0.000 1.242 76 I HN 0.007 nan 8.210 nan 0.000 0.452 77 V N 3.868 123.542 119.914 -0.400 0.000 2.432 77 V HA 0.209 4.331 4.120 0.003 0.000 0.271 77 V C 0.292 176.178 176.094 -0.347 0.000 1.046 77 V CA -0.214 61.781 62.300 -0.509 0.000 0.945 77 V CB -0.056 31.389 31.823 -0.630 0.000 0.992 77 V HN 0.615 nan 8.190 nan 0.000 0.471 78 H N 6.260 125.160 119.070 -0.284 0.000 2.707 78 H HA 0.104 4.662 4.556 0.003 0.000 0.359 78 H C -1.514 173.665 175.328 -0.249 0.000 1.113 78 H CA -1.454 54.475 56.048 -0.198 0.000 1.422 78 H CB 1.185 30.859 29.762 -0.146 0.000 1.443 78 H HN 0.407 nan 8.280 nan 0.000 0.591 79 P HA -0.228 nan 4.420 nan 0.000 0.217 79 P C 1.465 178.633 177.300 -0.219 0.000 1.148 79 P CA 2.043 65.035 63.100 -0.180 0.000 0.834 79 P CB 0.158 31.887 31.700 0.047 0.000 0.783 80 K N -1.020 119.310 120.400 -0.117 0.000 2.147 80 K HA -0.146 4.176 4.320 0.003 0.000 0.205 80 K C 1.268 177.761 176.600 -0.179 0.000 1.049 80 K CA 1.669 57.878 56.287 -0.130 0.000 0.936 80 K CB -0.605 31.824 32.500 -0.119 0.000 0.722 80 K HN 0.072 nan 8.250 nan 0.000 0.446 81 D N 1.338 121.623 120.400 -0.192 0.000 2.149 81 D HA 0.017 4.658 4.640 0.003 0.000 0.206 81 D C 2.145 178.279 176.300 -0.276 0.000 0.967 81 D CA 1.350 55.246 54.000 -0.174 0.000 0.848 81 D CB -0.267 40.475 40.800 -0.096 0.000 0.998 81 D HN 0.332 nan 8.370 nan 0.000 0.474 82 A N 1.570 124.109 122.820 -0.467 0.000 1.917 82 A HA -0.192 4.130 4.320 0.003 0.000 0.219 82 A C 2.326 179.516 177.584 -0.658 0.000 1.182 82 A CA 2.588 54.184 52.037 -0.736 0.000 0.633 82 A CB -0.780 17.377 19.000 -1.404 0.000 0.819 82 A HN 0.249 nan 8.150 nan 0.000 0.448 83 A N -0.706 121.787 122.820 -0.544 0.000 1.883 83 A HA -0.056 4.266 4.320 0.003 0.000 0.217 83 A C 2.058 179.571 177.584 -0.119 0.000 1.186 83 A CA 1.676 53.627 52.037 -0.143 0.000 0.624 83 A CB -0.465 18.508 19.000 -0.045 0.000 0.822 83 A HN 0.407 nan 8.150 nan 0.000 0.444 84 L N -0.394 120.717 121.223 -0.187 0.000 2.156 84 L HA -0.067 4.274 4.340 0.003 0.000 0.208 84 L C 2.440 179.256 176.870 -0.090 0.000 1.095 84 L CA 1.308 55.993 54.840 -0.259 0.000 0.770 84 L CB -1.147 40.713 42.059 -0.331 0.000 0.914 84 L HN 0.418 nan 8.230 nan 0.000 0.439 85 I N -1.003 119.565 120.570 -0.004 0.000 2.127 85 I HA -0.305 3.867 4.170 0.003 0.000 0.241 85 I C 2.517 178.665 176.117 0.051 0.000 1.075 85 I CA 1.015 62.379 61.300 0.106 0.000 1.334 85 I CB -0.348 37.598 38.000 -0.089 0.000 1.040 85 I HN -0.004 nan 8.210 nan 0.000 0.405 86 V N 0.946 120.854 119.914 -0.010 0.000 2.295 86 V HA -0.316 3.805 4.120 0.003 0.000 0.246 86 V C 2.666 178.754 176.094 -0.011 0.000 1.049 86 V CA 2.111 64.414 62.300 0.005 0.000 1.024 86 V CB -0.955 30.952 31.823 0.139 0.000 0.648 86 V HN 0.512 nan 8.190 nan 0.000 0.447 87 A N -1.066 121.757 122.820 0.006 0.000 1.855 87 A HA -0.196 4.126 4.320 0.003 0.000 0.215 87 A C 2.089 179.736 177.584 0.104 0.000 1.191 87 A CA 1.859 53.929 52.037 0.056 0.000 0.613 87 A CB -0.686 18.349 19.000 0.059 0.000 0.829 87 A HN 0.547 nan 8.150 nan 0.000 0.442 88 Y N -0.814 119.302 120.300 -0.308 0.000 2.475 88 Y HA 0.277 4.828 4.550 0.002 0.000 0.289 88 Y C 2.609 178.026 175.900 -0.804 0.000 1.121 88 Y CA -0.089 57.642 58.100 -0.615 0.000 1.257 88 Y CB -0.722 37.074 38.460 -1.108 0.000 1.026 88 Y HN 0.333 nan 8.280 nan 0.000 0.555 89 A N -0.727 121.806 122.820 -0.478 0.000 2.238 89 A HA 0.412 4.733 4.320 0.003 0.000 0.210 89 A C 1.878 179.202 177.584 -0.433 0.000 1.179 89 A CA 0.653 52.134 52.037 -0.928 0.000 0.827 89 A CB -0.842 17.894 19.000 -0.440 0.000 0.856 89 A HN 0.455 nan 8.150 nan 0.000 0.488 90 G N 0.017 108.700 108.800 -0.195 0.000 2.272 90 G HA2 -0.225 3.737 3.960 0.003 0.000 0.280 90 G HA3 -0.225 3.737 3.960 0.003 0.000 0.280 90 G C 0.007 174.931 174.900 0.040 0.000 1.067 90 G CA 0.260 45.355 45.100 -0.008 0.000 0.902 90 G HN 0.496 nan 8.290 nan 0.000 0.500 91 I N 0.966 121.485 120.570 -0.085 0.000 2.556 91 I HA 0.305 4.477 4.170 0.003 0.000 0.284 91 I C 0.687 176.827 176.117 0.040 0.000 1.114 91 I CA 0.498 61.748 61.300 -0.085 0.000 1.418 91 I CB 0.916 38.792 38.000 -0.206 0.000 1.394 91 I HN 0.192 nan 8.210 nan 0.000 0.552 92 S N 6.458 122.221 115.700 0.104 0.000 2.595 92 S HA 0.463 4.935 4.470 0.003 0.000 0.281 92 S C -2.543 172.099 174.600 0.070 0.000 1.117 92 S CA -1.300 56.950 58.200 0.083 0.000 0.873 92 S CB 2.052 65.317 63.200 0.108 0.000 1.108 92 S HN 0.317 nan 8.310 nan 0.000 0.477 93 P HA 0.188 nan 4.420 nan 0.000 0.261 93 P C 0.906 178.234 177.300 0.046 0.000 1.173 93 P CA 1.385 64.501 63.100 0.027 0.000 0.760 93 P CB 0.094 31.803 31.700 0.015 0.000 0.783 94 G N 1.812 110.638 108.800 0.043 0.000 2.195 94 G HA2 -0.194 3.767 3.960 0.003 0.000 0.246 94 G HA3 -0.194 3.767 3.960 0.003 0.000 0.246 94 G C 0.096 175.050 174.900 0.090 0.000 0.984 94 G CA -0.286 44.843 45.100 0.050 0.000 0.633 94 G HN 0.487 nan 8.290 nan 0.000 0.525 95 D N -0.205 120.273 120.400 0.129 0.000 2.368 95 D HA 0.467 5.108 4.640 0.003 0.000 0.240 95 D C -0.066 176.393 176.300 0.265 0.000 1.169 95 D CA 0.103 54.225 54.000 0.203 0.000 0.906 95 D CB 0.498 41.467 40.800 0.283 0.000 1.187 95 D HN 0.051 nan 8.370 nan 0.000 0.435 96 F N 2.247 122.246 119.950 0.082 0.000 2.402 96 F HA 0.470 4.998 4.527 0.002 0.000 0.355 96 F C -0.823 175.039 175.800 0.104 0.000 1.123 96 F CA -1.314 56.729 58.000 0.071 0.000 1.021 96 F CB 0.135 39.163 39.000 0.047 0.000 1.160 96 F HN 0.148 nan 8.300 nan 0.000 0.451 97 I N 6.499 127.212 120.570 0.238 0.000 2.465 97 I HA 0.386 4.558 4.170 0.003 0.000 0.291 97 I C -0.968 175.143 176.117 -0.010 0.000 1.014 97 I CA -1.131 60.214 61.300 0.075 0.000 1.093 97 I CB 2.141 40.226 38.000 0.142 0.000 1.267 97 I HN 0.181 nan 8.210 nan 0.000 0.431 98 V N 5.233 125.100 119.914 -0.078 0.000 2.394 98 V HA 0.375 4.496 4.120 0.003 0.000 0.282 98 V C -0.224 175.882 176.094 0.020 0.000 1.031 98 V CA -0.380 61.917 62.300 -0.006 0.000 0.881 98 V CB 1.548 33.335 31.823 -0.060 0.000 0.982 98 V HN 0.854 nan 8.190 nan 0.000 0.451 99 E N 4.730 124.974 120.200 0.075 0.000 2.343 99 E HA 0.898 5.250 4.350 0.003 0.000 0.270 99 E C -0.952 175.687 176.600 0.064 0.000 0.895 99 E CA -0.693 55.727 56.400 0.033 0.000 0.767 99 E CB 2.362 32.077 29.700 0.024 0.000 1.248 99 E HN 0.875 nan 8.360 nan 0.000 0.440 100 A N 1.816 124.636 122.820 0.001 0.000 2.577 100 A HA 0.721 5.043 4.320 0.003 0.000 0.297 100 A C -0.312 177.261 177.584 -0.019 0.000 1.060 100 A CA -0.437 51.606 52.037 0.010 0.000 0.697 100 A CB 1.322 20.296 19.000 -0.042 0.000 1.281 100 A HN 0.876 nan 8.150 nan 0.000 0.402 101 G N -0.360 108.439 108.800 -0.002 0.000 2.476 101 G HA2 0.491 4.452 3.960 0.003 0.000 0.286 101 G HA3 0.491 4.452 3.960 0.003 0.000 0.286 101 G C 0.864 175.783 174.900 0.033 0.000 1.177 101 G CA 0.271 45.389 45.100 0.031 0.000 0.870 101 G HN 1.396 nan 8.290 nan 0.000 0.528 102 V N 1.809 121.759 119.914 0.060 0.000 2.407 102 V HA 0.147 4.268 4.120 0.003 0.000 0.248 102 V C 2.199 178.302 176.094 0.016 0.000 1.055 102 V CA 2.997 65.326 62.300 0.049 0.000 1.049 102 V CB -1.070 30.798 31.823 0.074 0.000 0.662 102 V HN 1.784 nan 8.190 nan 0.000 0.455 103 G N -0.174 108.639 108.800 0.022 0.000 2.583 103 G HA2 -0.364 3.598 3.960 0.003 0.000 0.292 103 G HA3 -0.364 3.598 3.960 0.003 0.000 0.292 103 G C 0.872 175.683 174.900 -0.148 0.000 1.203 103 G CA 0.530 45.556 45.100 -0.124 0.000 0.987 103 G HN 0.675 nan 8.290 nan 0.000 0.554 104 S N 1.243 116.826 115.700 -0.195 0.000 2.562 104 S HA 0.374 4.846 4.470 0.003 0.000 0.221 104 S C 1.965 176.550 174.600 -0.025 0.000 0.975 104 S CA 1.527 59.654 58.200 -0.122 0.000 0.918 104 S CB 0.225 63.331 63.200 -0.156 0.000 0.772 104 S HN 2.510 nan 8.310 nan 0.000 0.531 105 G N 0.796 109.589 108.800 -0.011 0.000 2.159 105 G HA2 -0.245 3.717 3.960 0.003 0.000 0.227 105 G HA3 -0.245 3.717 3.960 0.003 0.000 0.227 105 G C 0.857 175.788 174.900 0.052 0.000 0.986 105 G CA 0.330 45.459 45.100 0.048 0.000 0.651 105 G HN 0.603 nan 8.290 nan 0.000 0.523 106 A N -0.176 122.643 122.820 -0.003 0.000 1.855 106 A HA 0.302 4.624 4.320 0.003 0.000 0.215 106 A C 2.360 179.960 177.584 0.026 0.000 1.191 106 A CA 2.278 54.320 52.037 0.008 0.000 0.613 106 A CB -0.339 18.612 19.000 -0.082 0.000 0.829 106 A HN 1.286 nan 8.150 nan 0.000 0.442 107 L N 0.075 121.266 121.223 -0.053 0.000 2.046 107 L HA -0.112 4.230 4.340 0.003 0.000 0.208 107 L C 2.445 179.339 176.870 0.040 0.000 1.077 107 L CA 2.879 57.683 54.840 -0.060 0.000 0.747 107 L CB -1.222 40.746 42.059 -0.152 0.000 0.896 107 L HN 0.412 nan 8.230 nan 0.000 0.432 108 T N 0.128 114.703 114.554 0.036 0.000 2.684 108 T HA -0.216 4.136 4.350 0.003 0.000 0.267 108 T C 2.025 176.773 174.700 0.080 0.000 1.036 108 T CA 1.836 63.971 62.100 0.059 0.000 1.148 108 T CB -0.435 68.476 68.868 0.072 0.000 0.863 108 T HN 0.292 nan 8.240 nan 0.000 0.436 109 L N -0.358 120.954 121.223 0.147 0.000 2.012 109 L HA -0.108 4.234 4.340 0.003 0.000 0.210 109 L C 2.329 179.280 176.870 0.134 0.000 1.073 109 L CA 1.722 56.694 54.840 0.220 0.000 0.748 109 L CB -0.646 41.589 42.059 0.294 0.000 0.891 109 L HN 0.222 nan 8.230 nan 0.000 0.431 110 F N 0.677 120.634 119.950 0.012 0.000 2.069 110 F HA -0.279 4.253 4.527 0.008 0.000 0.298 110 F C 2.373 178.121 175.800 -0.086 0.000 1.113 110 F CA 1.645 59.630 58.000 -0.024 0.000 1.214 110 F CB -0.084 38.895 39.000 -0.035 0.000 0.978 110 F HN -0.100 nan 8.300 nan 0.000 0.474 111 L N -0.366 120.974 121.223 0.195 0.000 2.046 111 L HA -0.202 4.139 4.340 0.003 0.000 0.208 111 L C 2.774 179.573 176.870 -0.119 0.000 1.077 111 L CA 1.070 55.944 54.840 0.057 0.000 0.747 111 L CB -1.277 40.811 42.059 0.048 0.000 0.896 111 L HN 0.218 nan 8.230 nan 0.000 0.432 112 A N 0.199 122.876 122.820 -0.238 0.000 1.902 112 A HA -0.265 4.057 4.320 0.003 0.000 0.217 112 A C 2.194 179.323 177.584 -0.758 0.000 1.181 112 A CA 2.069 53.808 52.037 -0.497 0.000 0.623 112 A CB -0.856 17.739 19.000 -0.675 0.000 0.818 112 A HN 0.546 nan 8.150 nan 0.000 0.443 113 N N -0.003 118.220 118.700 -0.795 0.000 2.120 113 N HA -0.153 4.589 4.740 0.003 0.000 0.188 113 N C 1.641 176.976 175.510 -0.292 0.000 1.024 113 N CA 1.738 54.472 53.050 -0.526 0.000 0.852 113 N CB -0.155 38.188 38.487 -0.240 0.000 1.003 113 N HN 0.350 nan 8.380 nan 0.000 0.424 114 I N 1.718 122.137 120.570 -0.251 0.000 2.252 114 I HA -0.172 4.000 4.170 0.003 0.000 0.245 114 I C 2.502 178.564 176.117 -0.092 0.000 1.102 114 I CA 0.849 62.060 61.300 -0.148 0.000 1.385 114 I CB -1.354 36.592 38.000 -0.091 0.000 1.064 114 I HN 0.117 nan 8.210 nan 0.000 0.414 115 V N -0.803 119.052 119.914 -0.097 0.000 3.041 115 V HA 0.367 4.489 4.120 0.003 0.000 0.260 115 V C 1.179 177.243 176.094 -0.050 0.000 1.105 115 V CA 0.445 62.722 62.300 -0.037 0.000 1.125 115 V CB -1.263 30.565 31.823 0.010 0.000 0.730 115 V HN 0.530 nan 8.190 nan 0.000 0.479 116 G N 0.840 109.579 108.800 -0.101 0.000 2.828 116 G HA2 -0.163 3.799 3.960 0.003 0.000 0.463 116 G HA3 -0.163 3.799 3.960 0.003 0.000 0.463 116 G C -1.255 173.618 174.900 -0.045 0.000 1.394 116 G CA -0.088 44.973 45.100 -0.065 0.000 0.862 116 G HN 0.367 nan 8.290 nan 0.000 0.540 117 P HA 0.036 nan 4.420 nan 0.000 0.223 117 P C 0.985 178.285 177.300 -0.001 0.000 1.151 117 P CA 1.492 64.597 63.100 0.010 0.000 0.787 117 P CB 0.146 31.861 31.700 0.025 0.000 0.788 118 E N -0.381 119.816 120.200 -0.005 0.000 2.474 118 E HA 0.198 4.549 4.350 0.003 0.000 0.195 118 E C 1.306 177.899 176.600 -0.011 0.000 1.039 118 E CA -0.051 56.343 56.400 -0.010 0.000 0.881 118 E CB -0.472 29.224 29.700 -0.006 0.000 0.970 118 E HN 0.192 nan 8.360 nan 0.000 0.486 119 G N 0.149 108.947 108.800 -0.003 0.000 2.547 119 G HA2 0.473 4.435 3.960 0.003 0.000 0.291 119 G HA3 0.473 4.435 3.960 0.003 0.000 0.291 119 G C -0.212 174.698 174.900 0.016 0.000 1.211 119 G CA -0.533 44.580 45.100 0.021 0.000 0.950 119 G HN -0.108 nan 8.290 nan 0.000 0.504 120 R N -1.256 119.291 120.500 0.078 0.000 2.651 120 R HA 0.516 4.857 4.340 0.003 0.000 0.278 120 R C -1.564 174.868 176.300 0.219 0.000 1.010 120 R CA -0.654 55.504 56.100 0.096 0.000 0.896 120 R CB 2.052 32.345 30.300 -0.012 0.000 1.211 120 R HN 0.331 nan 8.270 nan 0.000 0.456 121 V N 2.169 122.177 119.914 0.156 0.000 2.487 121 V HA 0.453 4.575 4.120 0.003 0.000 0.298 121 V C -0.286 175.906 176.094 0.164 0.000 1.028 121 V CA -0.898 61.499 62.300 0.162 0.000 0.860 121 V CB 2.286 34.157 31.823 0.080 0.000 0.991 121 V HN 0.412 nan 8.190 nan 0.000 0.427 122 V N 3.571 123.601 119.914 0.194 0.000 2.357 122 V HA 0.475 4.597 4.120 0.003 0.000 0.284 122 V C 0.067 176.246 176.094 0.141 0.000 1.018 122 V CA -0.201 62.186 62.300 0.144 0.000 0.841 122 V CB 1.813 33.752 31.823 0.194 0.000 0.991 122 V HN 0.919 nan 8.190 nan 0.000 0.437 123 S N 4.783 120.530 115.700 0.078 0.000 2.456 123 S HA 0.639 5.111 4.470 0.003 0.000 0.316 123 S C -0.772 173.876 174.600 0.080 0.000 1.089 123 S CA -0.474 57.796 58.200 0.116 0.000 1.101 123 S CB 0.614 63.860 63.200 0.077 0.000 0.995 123 S HN 0.557 nan 8.310 nan 0.000 0.468 124 Y N 1.781 122.069 120.300 -0.019 0.000 2.299 124 Y HA 0.540 5.091 4.550 0.002 0.000 0.326 124 Y C 0.677 176.556 175.900 -0.034 0.000 1.164 124 Y CA -0.362 57.717 58.100 -0.036 0.000 1.234 124 Y CB 0.913 39.340 38.460 -0.055 0.000 1.219 124 Y HN 0.543 nan 8.280 nan 0.000 0.497 125 E N 2.455 122.712 120.200 0.096 0.000 2.352 125 E HA 0.292 4.644 4.350 0.003 0.000 0.280 125 E C -0.615 175.999 176.600 0.024 0.000 0.930 125 E CA -0.533 55.905 56.400 0.062 0.000 0.765 125 E CB 1.078 30.820 29.700 0.069 0.000 1.219 125 E HN 0.571 nan 8.360 nan 0.000 0.434 126 I N -0.536 120.040 120.570 0.009 0.000 4.070 126 I HA 0.463 4.634 4.170 0.003 0.000 0.328 126 I C 0.328 176.414 176.117 -0.052 0.000 1.298 126 I CA -0.388 60.898 61.300 -0.023 0.000 1.173 126 I CB 0.431 38.408 38.000 -0.037 0.000 1.051 126 I HN 0.051 nan 8.210 nan 0.000 0.409 127 R N 2.211 122.670 120.500 -0.067 0.000 2.229 127 R HA 0.232 4.574 4.340 0.003 0.000 0.332 127 R C 0.304 176.517 176.300 -0.145 0.000 0.989 127 R CA -0.349 55.634 56.100 -0.196 0.000 0.842 127 R CB 1.390 31.390 30.300 -0.501 0.000 1.119 127 R HN 0.181 nan 8.270 nan 0.000 0.456 128 E N 1.296 121.425 120.200 -0.118 0.000 2.204 128 E HA -0.204 4.147 4.350 0.003 0.000 0.194 128 E C 1.009 177.592 176.600 -0.028 0.000 0.989 128 E CA 1.194 57.560 56.400 -0.057 0.000 0.824 128 E CB -0.020 29.650 29.700 -0.049 0.000 0.756 128 E HN 0.606 nan 8.360 nan 0.000 0.477 129 D N 0.799 121.142 120.400 -0.094 0.000 2.144 129 D HA -0.195 4.446 4.640 0.003 0.000 0.200 129 D C 1.761 178.150 176.300 0.149 0.000 0.978 129 D CA 0.919 54.907 54.000 -0.020 0.000 0.833 129 D CB -0.813 39.935 40.800 -0.086 0.000 0.961 129 D HN 0.365 nan 8.370 nan 0.000 0.470 130 F N 1.360 121.324 119.950 0.023 0.000 2.206 130 F HA 0.042 4.571 4.527 0.003 0.000 0.298 130 F C 2.921 178.747 175.800 0.042 0.000 1.090 130 F CA 0.351 58.367 58.000 0.026 0.000 1.323 130 F CB -0.138 38.870 39.000 0.015 0.000 1.028 130 F HN 0.011 nan 8.300 nan 0.000 0.492 131 A N 0.657 123.601 122.820 0.207 0.000 1.908 131 A HA -0.298 4.024 4.320 0.003 0.000 0.218 131 A C 2.033 179.729 177.584 0.188 0.000 1.181 131 A CA 2.210 54.328 52.037 0.135 0.000 0.627 131 A CB -0.652 18.370 19.000 0.037 0.000 0.818 131 A HN 0.248 nan 8.150 nan 0.000 0.445 132 K N -0.296 120.222 120.400 0.197 0.000 2.057 132 K HA -0.084 4.238 4.320 0.003 0.000 0.206 132 K C 1.774 178.522 176.600 0.246 0.000 1.050 132 K CA 1.560 58.014 56.287 0.279 0.000 0.935 132 K CB -0.644 31.977 32.500 0.202 0.000 0.715 132 K HN 0.334 nan 8.250 nan 0.000 0.439 133 L N 0.492 121.827 121.223 0.186 0.000 2.012 133 L HA -0.044 4.297 4.340 0.003 0.000 0.210 133 L C 2.145 179.086 176.870 0.118 0.000 1.073 133 L CA 2.343 57.257 54.840 0.122 0.000 0.748 133 L CB -1.085 41.046 42.059 0.120 0.000 0.891 133 L HN 0.227 nan 8.230 nan 0.000 0.431 134 A N -1.236 121.678 122.820 0.157 0.000 1.902 134 A HA -0.269 4.053 4.320 0.003 0.000 0.217 134 A C 2.128 179.852 177.584 0.233 0.000 1.181 134 A CA 1.710 53.842 52.037 0.157 0.000 0.623 134 A CB -1.512 17.573 19.000 0.143 0.000 0.818 134 A HN 0.763 nan 8.150 nan 0.000 0.443 135 W N 1.283 122.615 121.300 0.053 0.000 2.355 135 W HA -0.142 4.519 4.660 0.002 0.000 0.309 135 W C 1.936 178.489 176.519 0.058 0.000 1.206 135 W CA 1.805 59.181 57.345 0.051 0.000 1.284 135 W CB -0.247 29.236 29.460 0.037 0.000 1.145 135 W HN 0.362 nan 8.180 nan 0.000 0.502 136 E N 0.253 120.451 120.200 -0.003 0.000 2.085 136 E HA -0.239 4.113 4.350 0.003 0.000 0.194 136 E C 1.799 178.381 176.600 -0.031 0.000 0.994 136 E CA 1.580 57.889 56.400 -0.153 0.000 0.801 136 E CB -0.968 28.660 29.700 -0.119 0.000 0.743 136 E HN 0.392 nan 8.360 nan 0.000 0.453 137 N N 0.941 119.669 118.700 0.046 0.000 2.120 137 N HA -0.152 4.590 4.740 0.003 0.000 0.188 137 N C 2.160 177.814 175.510 0.239 0.000 1.024 137 N CA 1.237 54.391 53.050 0.172 0.000 0.852 137 N CB -0.352 38.222 38.487 0.145 0.000 1.003 137 N HN 0.345 nan 8.380 nan 0.000 0.424 138 I N -0.023 120.648 120.570 0.167 0.000 2.353 138 I HA -0.117 4.055 4.170 0.003 0.000 0.248 138 I C 1.820 177.962 176.117 0.042 0.000 1.119 138 I CA 1.387 62.781 61.300 0.157 0.000 1.417 138 I CB -0.101 38.041 38.000 0.237 0.000 1.078 138 I HN -0.126 nan 8.210 nan 0.000 0.421 139 K N 0.058 120.450 120.400 -0.014 0.000 2.032 139 K HA -0.234 4.088 4.320 0.003 0.000 0.209 139 K C 1.895 178.452 176.600 -0.072 0.000 1.048 139 K CA 2.195 58.426 56.287 -0.093 0.000 0.927 139 K CB -0.643 31.703 32.500 -0.256 0.000 0.712 139 K HN 0.580 nan 8.250 nan 0.000 0.441 140 W N 1.583 122.751 121.300 -0.219 0.000 2.335 140 W HA -0.228 4.437 4.660 0.009 0.000 0.311 140 W C 1.944 178.245 176.519 -0.362 0.000 1.213 140 W CA 2.136 59.366 57.345 -0.193 0.000 1.274 140 W CB -0.352 29.045 29.460 -0.105 0.000 1.148 140 W HN 0.057 nan 8.180 nan 0.000 0.498 141 A N 0.008 122.444 122.820 -0.639 0.000 2.209 141 A HA 0.309 4.631 4.320 0.003 0.000 0.212 141 A C 1.778 178.483 177.584 -1.466 0.000 1.158 141 A CA 1.302 52.366 52.037 -1.623 0.000 0.742 141 A CB -1.227 17.031 19.000 -1.237 0.000 0.790 141 A HN 1.079 nan 8.150 nan 0.000 0.472 142 G N -2.081 106.243 108.800 -0.795 0.000 2.137 142 G HA2 -0.273 3.689 3.960 0.003 0.000 0.237 142 G HA3 -0.273 3.689 3.960 0.003 0.000 0.237 142 G C 0.278 174.960 174.900 -0.362 0.000 1.002 142 G CA 0.325 45.099 45.100 -0.543 0.000 0.702 142 G HN 0.578 nan 8.290 nan 0.000 0.515 143 F N -0.384 119.487 119.950 -0.132 0.000 2.654 143 F HA 0.234 4.760 4.527 -0.002 0.000 0.303 143 F C 1.825 177.624 175.800 -0.001 0.000 1.099 143 F CA -0.043 57.917 58.000 -0.066 0.000 1.270 143 F CB 0.563 39.525 39.000 -0.063 0.000 1.024 143 F HN 0.183 nan 8.300 nan 0.000 0.548 144 D N 1.411 121.907 120.400 0.160 0.000 2.221 144 D HA -0.221 4.421 4.640 0.003 0.000 0.204 144 D C 1.922 178.306 176.300 0.140 0.000 0.982 144 D CA 1.815 55.916 54.000 0.170 0.000 0.857 144 D CB -0.010 40.876 40.800 0.144 0.000 0.934 144 D HN 0.381 nan 8.370 nan 0.000 0.475 145 D N -0.069 120.397 120.400 0.112 0.000 2.218 145 D HA -0.220 4.421 4.640 0.003 0.000 0.204 145 D C 1.748 178.089 176.300 0.068 0.000 0.976 145 D CA 0.842 54.890 54.000 0.080 0.000 0.853 145 D CB -0.300 40.541 40.800 0.068 0.000 0.939 145 D HN 0.481 nan 8.370 nan 0.000 0.481 146 R N 0.204 120.754 120.500 0.083 0.000 2.446 146 R HA 0.303 4.644 4.340 0.003 0.000 0.254 146 R C -0.058 176.272 176.300 0.051 0.000 0.918 146 R CA -0.203 55.923 56.100 0.043 0.000 1.069 146 R CB 0.642 30.947 30.300 0.008 0.000 1.194 146 R HN -0.055 nan 8.270 nan 0.000 0.534 147 V N 1.636 121.601 119.914 0.086 0.000 2.513 147 V HA 0.419 4.541 4.120 0.003 0.000 0.299 147 V C -0.467 175.679 176.094 0.087 0.000 1.035 147 V CA -0.516 61.839 62.300 0.092 0.000 0.889 147 V CB 1.914 33.812 31.823 0.125 0.000 0.988 147 V HN 0.157 nan 8.190 nan 0.000 0.440 148 T N 5.537 120.124 114.554 0.055 0.000 2.824 148 T HA 0.629 4.981 4.350 0.003 0.000 0.282 148 T C -0.407 174.270 174.700 -0.038 0.000 0.993 148 T CA -0.207 61.894 62.100 0.000 0.000 0.967 148 T CB 1.227 70.082 68.868 -0.021 0.000 0.960 148 T HN 0.382 nan 8.240 nan 0.000 0.441 149 I N 3.312 123.826 120.570 -0.093 0.000 2.315 149 I HA 0.352 4.524 4.170 0.003 0.000 0.291 149 I C 0.311 176.304 176.117 -0.207 0.000 1.006 149 I CA -0.609 60.617 61.300 -0.124 0.000 1.265 149 I CB 1.011 38.956 38.000 -0.093 0.000 1.387 149 I HN 0.292 nan 8.210 nan 0.000 0.475 150 K N 6.059 126.307 120.400 -0.253 0.000 2.213 150 K HA 0.405 4.726 4.320 0.003 0.000 0.270 150 K C -0.805 175.668 176.600 -0.213 0.000 1.002 150 K CA -0.895 55.204 56.287 -0.314 0.000 0.868 150 K CB 2.066 34.207 32.500 -0.598 0.000 1.093 150 K HN 0.342 nan 8.250 nan 0.000 0.454 151 L N 4.404 125.531 121.223 -0.160 0.000 2.356 151 L HA 0.234 4.576 4.340 0.003 0.000 0.282 151 L C -0.752 176.077 176.870 -0.069 0.000 1.132 151 L CA 0.724 55.507 54.840 -0.096 0.000 0.923 151 L CB -0.513 41.492 42.059 -0.090 0.000 1.278 151 L HN 0.546 nan 8.230 nan 0.000 0.436 152 K N 2.059 122.444 120.400 -0.024 0.000 2.578 152 K HA 0.225 4.546 4.320 0.003 0.000 0.269 152 K C -1.753 174.921 176.600 0.124 0.000 0.941 152 K CA -0.728 55.584 56.287 0.041 0.000 0.847 152 K CB 1.328 33.849 32.500 0.036 0.000 1.397 152 K HN 0.283 nan 8.250 nan 0.000 0.422 153 D N 4.170 124.612 120.400 0.070 0.000 2.339 153 D HA 0.109 4.751 4.640 0.003 0.000 0.241 153 D C 0.733 177.012 176.300 -0.036 0.000 1.183 153 D CA -0.108 53.880 54.000 -0.019 0.000 0.859 153 D CB 1.005 41.790 40.800 -0.024 0.000 1.067 153 D HN 0.633 nan 8.370 nan 0.000 0.484 154 I N 4.141 124.608 120.570 -0.171 0.000 2.830 154 I HA -0.200 3.971 4.170 0.003 0.000 0.263 154 I C 1.067 177.142 176.117 -0.070 0.000 1.230 154 I CA 0.511 61.626 61.300 -0.308 0.000 1.480 154 I CB 0.072 37.763 38.000 -0.515 0.000 1.095 154 I HN 0.518 nan 8.210 nan 0.000 0.455 155 Y N 0.212 120.517 120.300 0.009 0.000 2.483 155 Y HA -0.163 4.389 4.550 0.003 0.000 0.291 155 Y C 2.130 178.114 175.900 0.141 0.000 1.143 155 Y CA -0.122 58.037 58.100 0.099 0.000 1.289 155 Y CB 0.043 38.544 38.460 0.069 0.000 0.983 155 Y HN 0.189 nan 8.280 nan 0.000 0.556 156 E N 0.050 120.335 120.200 0.142 0.000 2.442 156 E HA 0.197 4.548 4.350 0.003 0.000 0.195 156 E C 0.919 177.384 176.600 -0.226 0.000 1.030 156 E CA 0.554 56.982 56.400 0.047 0.000 0.869 156 E CB 0.555 30.279 29.700 0.039 0.000 0.857 156 E HN 0.458 nan 8.360 nan 0.000 0.505 157 G N 0.284 108.771 108.800 -0.522 0.000 2.333 157 G HA2 0.119 4.080 3.960 0.003 0.000 0.330 157 G HA3 0.119 4.080 3.960 0.003 0.000 0.330 157 G C -1.342 173.295 174.900 -0.439 0.000 1.465 157 G CA -0.984 43.584 45.100 -0.888 0.000 0.996 157 G HN 0.002 nan 8.290 nan 0.000 0.655 158 I N 0.668 121.046 120.570 -0.319 0.000 2.389 158 I HA 0.319 4.491 4.170 0.003 0.000 0.288 158 I C 1.148 177.266 176.117 0.002 0.000 0.999 158 I CA -0.598 60.620 61.300 -0.137 0.000 1.129 158 I CB 1.968 39.901 38.000 -0.111 0.000 1.288 158 I HN 0.786 nan 8.210 nan 0.000 0.444 159 E N 3.819 124.089 120.200 0.117 0.000 2.107 159 E HA -0.080 4.272 4.350 0.003 0.000 0.191 159 E C 0.178 176.843 176.600 0.110 0.000 0.982 159 E CA 1.102 57.565 56.400 0.104 0.000 0.809 159 E CB 0.258 30.034 29.700 0.126 0.000 0.756 159 E HN 0.519 nan 8.360 nan 0.000 0.459 160 E N 0.969 121.252 120.200 0.138 0.000 2.415 160 E HA 0.151 4.503 4.350 0.003 0.000 0.262 160 E C -0.508 176.148 176.600 0.093 0.000 1.038 160 E CA 0.529 57.022 56.400 0.155 0.000 0.921 160 E CB 0.765 30.527 29.700 0.103 0.000 0.950 160 E HN 0.151 nan 8.360 nan 0.000 0.438 161 E N 1.136 121.430 120.200 0.157 0.000 2.277 161 E HA 0.326 4.678 4.350 0.003 0.000 0.266 161 E C -0.815 175.873 176.600 0.148 0.000 0.901 161 E CA -0.878 55.591 56.400 0.114 0.000 0.782 161 E CB 1.301 31.065 29.700 0.107 0.000 1.228 161 E HN 0.483 nan 8.360 nan 0.000 0.424 162 N N -0.305 118.446 118.700 0.084 0.000 2.727 162 N HA -0.196 4.545 4.740 0.003 0.000 0.249 162 N C -0.366 175.201 175.510 0.096 0.000 1.048 162 N CA 0.529 53.633 53.050 0.090 0.000 0.714 162 N CB -1.297 37.263 38.487 0.121 0.000 0.959 162 N HN 0.266 nan 8.380 nan 0.000 0.544 163 V N -2.528 117.348 119.914 -0.063 0.000 2.834 163 V HA 0.226 4.347 4.120 0.003 0.000 0.301 163 V C 1.107 177.116 176.094 -0.142 0.000 1.066 163 V CA -0.075 62.063 62.300 -0.269 0.000 1.052 163 V CB 1.575 33.012 31.823 -0.643 0.000 1.021 163 V HN 0.110 nan 8.190 nan 0.000 0.480 164 D N 1.332 121.645 120.400 -0.145 0.000 2.162 164 D HA 0.058 4.699 4.640 0.003 0.000 0.203 164 D C 0.213 176.156 176.300 -0.596 0.000 0.967 164 D CA 1.505 55.316 54.000 -0.315 0.000 0.840 164 D CB 0.070 40.708 40.800 -0.269 0.000 0.972 164 D HN 0.783 nan 8.370 nan 0.000 0.482 165 H N -0.881 118.231 119.070 0.070 0.000 2.974 165 H HA 0.352 4.909 4.556 0.002 0.000 0.366 165 H C -0.954 174.384 175.328 0.016 0.000 1.155 165 H CA -0.537 55.577 56.048 0.110 0.000 1.186 165 H CB 1.970 31.808 29.762 0.125 0.000 1.799 165 H HN -0.281 nan 8.280 nan 0.000 0.541 166 V N 4.531 124.528 119.914 0.138 0.000 2.384 166 V HA 0.382 4.503 4.120 0.003 0.000 0.287 166 V C 0.149 176.171 176.094 -0.120 0.000 1.020 166 V CA -0.439 61.867 62.300 0.010 0.000 0.850 166 V CB 1.408 33.261 31.823 0.051 0.000 0.987 166 V HN 0.514 nan 8.190 nan 0.000 0.436 167 I N 6.351 126.843 120.570 -0.130 0.000 2.447 167 I HA 0.504 4.676 4.170 0.003 0.000 0.287 167 I C -0.850 175.152 176.117 -0.191 0.000 1.023 167 I CA -0.314 60.875 61.300 -0.185 0.000 1.083 167 I CB 1.780 39.717 38.000 -0.104 0.000 1.245 167 I HN 0.347 nan 8.210 nan 0.000 0.434 168 L N 5.586 126.655 121.223 -0.255 0.000 2.365 168 L HA 0.562 4.903 4.340 0.003 0.000 0.273 168 L C -0.937 175.885 176.870 -0.079 0.000 1.000 168 L CA -0.517 54.223 54.840 -0.167 0.000 0.819 168 L CB 2.070 44.004 42.059 -0.208 0.000 1.284 168 L HN 0.478 nan 8.230 nan 0.000 0.418 169 D N 4.246 124.631 120.400 -0.025 0.000 2.405 169 D HA 0.501 5.143 4.640 0.003 0.000 0.264 169 D C -1.356 174.980 176.300 0.059 0.000 1.240 169 D CA 0.001 54.034 54.000 0.055 0.000 0.893 169 D CB 0.662 41.436 40.800 -0.043 0.000 1.198 169 D HN 0.300 nan 8.370 nan 0.000 0.514 170 L N 3.146 124.422 121.223 0.087 0.000 2.434 170 L HA 0.419 4.761 4.340 0.003 0.000 0.260 170 L C -1.585 175.371 176.870 0.144 0.000 0.983 170 L CA -2.111 52.791 54.840 0.104 0.000 0.820 170 L CB 2.696 44.834 42.059 0.131 0.000 1.361 170 L HN 0.032 nan 8.230 nan 0.000 0.410 171 P HA -0.097 nan 4.420 nan 0.000 0.218 171 P C -0.302 177.080 177.300 0.137 0.000 1.148 171 P CA 1.239 64.427 63.100 0.148 0.000 0.822 171 P CB 0.292 32.082 31.700 0.150 0.000 0.784 172 Q N -0.996 118.926 119.800 0.203 0.000 3.075 172 Q HA 0.169 4.511 4.340 0.003 0.000 0.318 172 Q C -1.900 174.150 176.000 0.083 0.000 0.907 172 Q CA -1.493 54.351 55.803 0.068 0.000 0.882 172 Q CB 1.003 29.666 28.738 -0.125 0.000 1.386 172 Q HN 0.234 nan 8.270 nan 0.000 0.408 173 P HA -0.243 nan 4.420 nan 0.000 0.221 173 P C 1.045 178.422 177.300 0.130 0.000 1.145 173 P CA 1.248 64.448 63.100 0.168 0.000 0.795 173 P CB 0.328 32.116 31.700 0.147 0.000 0.775 174 E N 1.474 121.679 120.200 0.009 0.000 2.204 174 E HA -0.195 4.156 4.350 0.003 0.000 0.195 174 E C 1.584 178.089 176.600 -0.159 0.000 0.990 174 E CA 1.008 57.354 56.400 -0.090 0.000 0.821 174 E CB -0.901 28.745 29.700 -0.090 0.000 0.750 174 E HN 0.308 nan 8.360 nan 0.000 0.477 175 R N 0.621 121.006 120.500 -0.191 0.000 2.323 175 R HA 0.086 4.428 4.340 0.003 0.000 0.198 175 R C 1.450 177.685 176.300 -0.108 0.000 0.988 175 R CA 0.506 56.444 56.100 -0.270 0.000 1.041 175 R CB 0.220 30.126 30.300 -0.657 0.000 0.926 175 R HN 0.073 nan 8.270 nan 0.000 0.476 176 V N -1.088 118.825 119.914 -0.001 0.000 3.605 176 V HA -0.004 4.118 4.120 0.003 0.000 0.284 176 V C 1.873 177.939 176.094 -0.047 0.000 1.386 176 V CA 0.255 62.616 62.300 0.102 0.000 1.053 176 V CB 0.884 32.861 31.823 0.258 0.000 0.857 176 V HN 0.000 nan 8.190 nan 0.000 0.436 177 V N 0.814 120.549 119.914 -0.298 0.000 2.287 177 V HA -0.328 3.794 4.120 0.003 0.000 0.248 177 V C 2.464 178.142 176.094 -0.694 0.000 1.053 177 V CA 2.783 64.677 62.300 -0.677 0.000 1.027 177 V CB -0.377 30.899 31.823 -0.913 0.000 0.646 177 V HN 0.679 nan 8.190 nan 0.000 0.447 178 E N -0.866 118.822 120.200 -0.853 0.000 2.051 178 E HA -0.253 4.099 4.350 0.003 0.000 0.192 178 E C 2.290 178.716 176.600 -0.290 0.000 0.991 178 E CA 1.433 57.411 56.400 -0.703 0.000 0.799 178 E CB -0.109 29.317 29.700 -0.458 0.000 0.748 178 E HN 0.712 nan 8.360 nan 0.000 0.449 179 H N -0.183 118.812 119.070 -0.126 0.000 2.352 179 H HA -0.111 4.446 4.556 0.003 0.000 0.299 179 H C 1.980 177.297 175.328 -0.018 0.000 1.097 179 H CA 1.424 57.442 56.048 -0.049 0.000 1.311 179 H CB -0.635 29.105 29.762 -0.036 0.000 1.377 179 H HN 0.331 nan 8.280 nan 0.000 0.504 180 A N 1.183 124.078 122.820 0.125 0.000 1.898 180 A HA -0.019 4.303 4.320 0.003 0.000 0.216 180 A C 2.730 180.406 177.584 0.154 0.000 1.181 180 A CA 1.630 53.781 52.037 0.190 0.000 0.620 180 A CB -0.846 18.406 19.000 0.419 0.000 0.819 180 A HN 0.433 nan 8.150 nan 0.000 0.442 181 A N -0.113 122.754 122.820 0.079 0.000 1.948 181 A HA -0.232 4.090 4.320 0.003 0.000 0.220 181 A C 2.144 179.732 177.584 0.006 0.000 1.177 181 A CA 2.169 54.176 52.037 -0.050 0.000 0.636 181 A CB -0.441 18.463 19.000 -0.161 0.000 0.815 181 A HN 0.572 nan 8.150 nan 0.000 0.449 182 K N -0.714 119.710 120.400 0.039 0.000 2.062 182 K HA 0.055 4.377 4.320 0.003 0.000 0.205 182 K C 2.122 178.750 176.600 0.046 0.000 1.051 182 K CA 1.009 57.332 56.287 0.060 0.000 0.941 182 K CB -0.264 32.285 32.500 0.081 0.000 0.719 182 K HN 0.357 nan 8.250 nan 0.000 0.440 183 A N 1.237 124.085 122.820 0.047 0.000 1.929 183 A HA 0.078 4.399 4.320 0.003 0.000 0.216 183 A C 0.956 178.542 177.584 0.003 0.000 1.176 183 A CA 0.394 52.446 52.037 0.024 0.000 0.628 183 A CB -0.294 18.712 19.000 0.010 0.000 0.816 183 A HN 0.239 nan 8.150 nan 0.000 0.444 184 L N 1.454 122.688 121.223 0.018 0.000 2.416 184 L HA 0.115 4.457 4.340 0.003 0.000 0.272 184 L C 0.749 177.609 176.870 -0.016 0.000 1.161 184 L CA -0.512 54.330 54.840 0.004 0.000 0.845 184 L CB 0.729 42.818 42.059 0.050 0.000 1.119 184 L HN 0.437 nan 8.230 nan 0.000 0.464 185 K N 3.307 123.693 120.400 -0.022 0.000 2.230 185 K HA 0.303 4.625 4.320 0.003 0.000 0.253 185 K C -2.509 174.064 176.600 -0.045 0.000 1.008 185 K CA -1.703 54.571 56.287 -0.021 0.000 0.910 185 K CB -0.203 32.295 32.500 -0.003 0.000 0.994 185 K HN 0.177 nan 8.250 nan 0.000 0.495 186 P HA -0.042 nan 4.420 nan 0.000 0.261 186 P C 0.531 177.792 177.300 -0.065 0.000 1.183 186 P CA 1.253 64.313 63.100 -0.066 0.000 0.761 186 P CB 0.422 32.092 31.700 -0.050 0.000 0.785 187 G N 2.094 110.835 108.800 -0.098 0.000 2.199 187 G HA2 -0.173 3.789 3.960 0.003 0.000 0.254 187 G HA3 -0.173 3.789 3.960 0.003 0.000 0.254 187 G C 0.632 175.443 174.900 -0.148 0.000 0.982 187 G CA -0.176 44.855 45.100 -0.116 0.000 0.632 187 G HN 0.885 nan 8.290 nan 0.000 0.529 188 G N -0.475 108.261 108.800 -0.106 0.000 2.569 188 G HA2 0.510 4.471 3.960 0.003 0.000 0.249 188 G HA3 0.510 4.471 3.960 0.003 0.000 0.249 188 G C -0.407 174.478 174.900 -0.026 0.000 1.216 188 G CA -0.404 44.655 45.100 -0.068 0.000 0.845 188 G HN 0.288 nan 8.290 nan 0.000 0.568 189 F N -0.363 119.724 119.950 0.227 0.000 2.443 189 F HA 0.426 4.955 4.527 0.003 0.000 0.335 189 F C 0.023 176.046 175.800 0.372 0.000 1.104 189 F CA -0.607 57.627 58.000 0.389 0.000 1.013 189 F CB 1.921 41.221 39.000 0.500 0.000 1.136 189 F HN 0.399 nan 8.300 nan 0.000 0.470 190 F N 4.127 124.301 119.950 0.372 0.000 2.411 190 F HA 0.679 5.208 4.527 0.003 0.000 0.350 190 F C -1.019 174.851 175.800 0.117 0.000 1.114 190 F CA -0.621 57.482 58.000 0.172 0.000 1.135 190 F CB 0.638 39.608 39.000 -0.050 0.000 1.120 190 F HN 0.111 nan 8.300 nan 0.000 0.495 191 V N 5.147 124.785 119.914 -0.459 0.000 2.760 191 V HA 0.828 4.949 4.120 0.003 0.000 0.309 191 V C -0.754 174.947 176.094 -0.655 0.000 1.077 191 V CA -0.771 61.238 62.300 -0.484 0.000 0.910 191 V CB 1.396 32.990 31.823 -0.382 0.000 1.008 191 V HN 1.013 nan 8.190 nan 0.000 0.424 192 A N 3.663 126.192 122.820 -0.485 0.000 2.398 192 A HA 0.777 5.099 4.320 0.003 0.000 0.301 192 A C -1.644 175.862 177.584 -0.131 0.000 1.041 192 A CA -0.544 51.312 52.037 -0.301 0.000 0.711 192 A CB 1.259 20.141 19.000 -0.197 0.000 1.240 192 A HN 0.997 nan 8.150 nan 0.000 0.420 193 Y N 2.512 122.700 120.300 -0.187 0.000 2.326 193 Y HA 0.593 5.145 4.550 0.003 0.000 0.337 193 Y C 0.156 176.029 175.900 -0.044 0.000 1.023 193 Y CA 0.230 58.255 58.100 -0.125 0.000 1.143 193 Y CB 1.526 39.899 38.460 -0.145 0.000 1.183 193 Y HN 0.752 nan 8.280 nan 0.000 0.485 194 T N 4.749 119.046 114.554 -0.428 0.000 3.011 194 T HA 0.317 4.669 4.350 0.003 0.000 0.303 194 T C -2.619 171.919 174.700 -0.270 0.000 0.997 194 T CA -2.025 59.936 62.100 -0.232 0.000 1.007 194 T CB 1.929 70.787 68.868 -0.016 0.000 1.017 194 T HN 0.350 nan 8.240 nan 0.000 0.443 195 P HA 0.063 nan 4.420 nan 0.000 0.218 195 P C 0.103 177.526 177.300 0.205 0.000 1.148 195 P CA 0.369 63.430 63.100 -0.065 0.000 0.822 195 P CB 0.077 31.779 31.700 0.003 0.000 0.784 196 C N -0.588 118.818 119.300 0.177 0.000 2.391 196 C HA 0.276 4.738 4.460 0.003 0.000 0.339 196 C C 2.197 177.292 174.990 0.176 0.000 1.205 196 C CA -0.026 59.097 59.018 0.175 0.000 1.937 196 C CB 0.949 28.736 27.740 0.079 0.000 2.341 196 C HN 0.249 nan 8.230 nan 0.000 0.516 197 S N 1.878 117.641 115.700 0.105 0.000 2.447 197 S HA -0.151 4.320 4.470 0.003 0.000 0.233 197 S C 1.052 175.595 174.600 -0.095 0.000 1.006 197 S CA 1.560 59.681 58.200 -0.133 0.000 0.957 197 S CB -0.598 62.498 63.200 -0.174 0.000 0.773 197 S HN 0.835 nan 8.310 nan 0.000 0.507 198 N N 2.203 120.885 118.700 -0.030 0.000 2.166 198 N HA -0.056 4.686 4.740 0.003 0.000 0.186 198 N C 1.895 177.398 175.510 -0.013 0.000 1.019 198 N CA 1.465 54.502 53.050 -0.023 0.000 0.856 198 N CB -0.434 38.050 38.487 -0.005 0.000 0.993 198 N HN 0.575 nan 8.380 nan 0.000 0.426 199 Q N 0.127 119.931 119.800 0.006 0.000 2.084 199 Q HA -0.053 4.289 4.340 0.003 0.000 0.202 199 Q C 1.932 177.942 176.000 0.017 0.000 0.978 199 Q CA 1.130 56.944 55.803 0.019 0.000 0.844 199 Q CB -0.064 28.696 28.738 0.037 0.000 0.898 199 Q HN 0.211 nan 8.270 nan 0.000 0.426 200 V N 0.822 120.728 119.914 -0.014 0.000 2.295 200 V HA -0.310 3.811 4.120 0.003 0.000 0.246 200 V C 2.175 178.287 176.094 0.031 0.000 1.049 200 V CA 1.847 64.144 62.300 -0.005 0.000 1.024 200 V CB -0.516 31.193 31.823 -0.190 0.000 0.648 200 V HN 0.403 nan 8.190 nan 0.000 0.447 201 M N -0.705 118.870 119.600 -0.043 0.000 2.067 201 M HA -0.182 4.300 4.480 0.003 0.000 0.260 201 M C 2.475 178.788 176.300 0.022 0.000 1.069 201 M CA 1.969 57.251 55.300 -0.030 0.000 1.117 201 M CB -0.532 32.037 32.600 -0.052 0.000 1.334 201 M HN 0.152 nan 8.290 nan 0.000 0.407 202 R N 0.059 120.565 120.500 0.010 0.000 2.091 202 R HA -0.168 4.173 4.340 0.003 0.000 0.238 202 R C 2.192 178.500 176.300 0.013 0.000 1.136 202 R CA 1.291 57.395 56.100 0.007 0.000 0.959 202 R CB -0.709 29.588 30.300 -0.005 0.000 0.856 202 R HN 0.259 nan 8.270 nan 0.000 0.437 203 L N 0.342 121.584 121.223 0.032 0.000 2.017 203 L HA -0.171 4.171 4.340 0.003 0.000 0.208 203 L C 2.089 178.947 176.870 -0.019 0.000 1.073 203 L CA 1.888 56.732 54.840 0.006 0.000 0.745 203 L CB -0.655 41.429 42.059 0.042 0.000 0.894 203 L HN 0.225 nan 8.230 nan 0.000 0.432 204 H N -0.645 118.401 119.070 -0.041 0.000 2.387 204 H HA -0.182 4.376 4.556 0.003 0.000 0.299 204 H C 2.059 177.371 175.328 -0.027 0.000 1.090 204 H CA 1.646 57.673 56.048 -0.035 0.000 1.332 204 H CB 0.221 29.967 29.762 -0.027 0.000 1.386 204 H HN 0.579 nan 8.280 nan 0.000 0.516 205 E N 1.285 121.538 120.200 0.088 0.000 2.077 205 E HA -0.212 4.140 4.350 0.003 0.000 0.193 205 E C 2.237 178.855 176.600 0.030 0.000 0.989 205 E CA 1.289 57.717 56.400 0.046 0.000 0.800 205 E CB 0.136 29.852 29.700 0.026 0.000 0.746 205 E HN 0.076 nan 8.360 nan 0.000 0.452 206 K N 0.744 121.146 120.400 0.004 0.000 2.057 206 K HA -0.101 4.221 4.320 0.003 0.000 0.207 206 K C 2.096 178.718 176.600 0.036 0.000 1.049 206 K CA 1.307 57.600 56.287 0.011 0.000 0.931 206 K CB -0.388 32.066 32.500 -0.077 0.000 0.714 206 K HN 0.222 nan 8.250 nan 0.000 0.440 207 L N 0.181 121.347 121.223 -0.094 0.000 2.141 207 L HA -0.101 4.241 4.340 0.003 0.000 0.209 207 L C 2.464 179.361 176.870 0.046 0.000 1.094 207 L CA 1.109 55.871 54.840 -0.130 0.000 0.763 207 L CB -0.281 41.580 42.059 -0.330 0.000 0.908 207 L HN 0.157 nan 8.230 nan 0.000 0.437 208 R N -0.087 120.442 120.500 0.048 0.000 2.081 208 R HA -0.209 4.132 4.340 0.003 0.000 0.235 208 R C 2.179 178.522 176.300 0.072 0.000 1.131 208 R CA 1.548 57.690 56.100 0.070 0.000 0.960 208 R CB -0.355 29.979 30.300 0.058 0.000 0.856 208 R HN 0.406 nan 8.270 nan 0.000 0.436 209 E N 0.326 120.567 120.200 0.068 0.000 2.130 209 E HA -0.191 4.160 4.350 0.003 0.000 0.196 209 E C 0.425 176.966 176.600 -0.099 0.000 0.998 209 E CA 1.174 57.567 56.400 -0.011 0.000 0.806 209 E CB 0.030 29.733 29.700 0.005 0.000 0.738 209 E HN 0.231 nan 8.360 nan 0.000 0.459 210 F N 1.048 121.009 119.950 0.018 0.000 2.713 210 F HA 0.178 4.707 4.527 0.003 0.000 0.294 210 F C 1.482 177.451 175.800 0.282 0.000 1.152 210 F CA -0.016 58.051 58.000 0.112 0.000 1.385 210 F CB 0.277 39.284 39.000 0.010 0.000 0.981 210 F HN 0.018 nan 8.300 nan 0.000 0.514 211 K N -1.043 119.517 120.400 0.266 0.000 2.360 211 K HA -0.161 4.161 4.320 0.003 0.000 0.201 211 K C 0.499 177.210 176.600 0.185 0.000 1.046 211 K CA 1.674 58.089 56.287 0.214 0.000 0.945 211 K CB -0.124 32.445 32.500 0.115 0.000 0.750 211 K HN 0.076 nan 8.250 nan 0.000 0.464 212 D N -0.175 120.338 120.400 0.187 0.000 2.349 212 D HA -0.003 4.639 4.640 0.003 0.000 0.224 212 D C 0.446 176.648 176.300 -0.163 0.000 1.029 212 D CA 0.609 54.598 54.000 -0.019 0.000 0.879 212 D CB 0.098 40.809 40.800 -0.150 0.000 0.906 212 D HN 0.431 nan 8.370 nan 0.000 0.528 213 Y N -1.694 118.595 120.300 -0.017 0.000 2.430 213 Y HA 0.275 4.826 4.550 0.002 0.000 0.248 213 Y C 0.152 175.733 175.900 -0.530 0.000 1.108 213 Y CA -0.290 57.660 58.100 -0.250 0.000 1.264 213 Y CB 0.640 38.958 38.460 -0.235 0.000 1.172 213 Y HN -0.230 nan 8.280 nan 0.000 0.520 214 F N -0.510 119.522 119.950 0.137 0.000 2.599 214 F HA 0.467 4.995 4.527 0.002 0.000 0.311 214 F C -0.045 175.770 175.800 0.025 0.000 1.076 214 F CA -1.475 56.554 58.000 0.049 0.000 0.937 214 F CB 1.399 40.411 39.000 0.020 0.000 1.282 214 F HN -0.307 nan 8.300 nan 0.000 0.460 215 M N 1.064 120.782 119.600 0.198 0.000 2.103 215 M HA 0.172 4.654 4.480 0.003 0.000 0.291 215 M C 0.255 176.644 176.300 0.148 0.000 1.216 215 M CA -0.258 55.117 55.300 0.126 0.000 1.132 215 M CB 0.371 33.017 32.600 0.076 0.000 1.396 215 M HN 0.461 nan 8.290 nan 0.000 0.479 216 K N 2.012 122.480 120.400 0.114 0.000 2.453 216 K HA 0.083 4.404 4.320 0.003 0.000 0.280 216 K C -2.309 174.369 176.600 0.131 0.000 1.045 216 K CA -1.071 55.283 56.287 0.112 0.000 1.059 216 K CB 0.057 32.615 32.500 0.097 0.000 0.901 216 K HN 0.180 nan 8.250 nan 0.000 0.475 217 P HA 0.112 nan 4.420 nan 0.000 0.272 217 P C -1.273 176.158 177.300 0.218 0.000 1.230 217 P CA -0.244 62.916 63.100 0.100 0.000 0.788 217 P CB 0.681 32.281 31.700 -0.166 0.000 0.949 218 R N -0.189 120.489 120.500 0.297 0.000 2.575 218 R HA 0.651 4.993 4.340 0.003 0.000 0.293 218 R C -1.386 175.164 176.300 0.416 0.000 0.983 218 R CA -0.354 55.946 56.100 0.332 0.000 0.887 218 R CB 1.135 31.601 30.300 0.276 0.000 1.184 218 R HN 0.325 nan 8.270 nan 0.000 0.445 219 T N 6.032 120.796 114.554 0.351 0.000 2.812 219 T HA 0.521 4.872 4.350 0.003 0.000 0.282 219 T C -0.277 174.593 174.700 0.283 0.000 0.990 219 T CA -0.607 61.685 62.100 0.320 0.000 0.960 219 T CB 0.688 69.703 68.868 0.245 0.000 0.948 219 T HN 0.616 nan 8.240 nan 0.000 0.438 220 I N 1.024 121.787 120.570 0.322 0.000 3.108 220 I HA 0.795 4.967 4.170 0.003 0.000 0.312 220 I C -1.237 175.029 176.117 0.248 0.000 1.095 220 I CA -1.157 60.307 61.300 0.273 0.000 1.000 220 I CB 2.590 40.753 38.000 0.272 0.000 1.229 220 I HN 0.537 nan 8.210 nan 0.000 0.454 221 N N 2.469 121.270 118.700 0.169 0.000 2.264 221 N HA 0.492 5.233 4.740 0.003 0.000 0.288 221 N C -1.744 173.755 175.510 -0.018 0.000 1.094 221 N CA -0.633 52.438 53.050 0.036 0.000 0.817 221 N CB 2.762 41.221 38.487 -0.048 0.000 1.604 221 N HN 0.659 nan 8.380 nan 0.000 0.473 222 V N 1.230 121.088 119.914 -0.094 0.000 2.555 222 V HA 0.648 4.769 4.120 0.003 0.000 0.302 222 V C -1.414 174.570 176.094 -0.183 0.000 1.038 222 V CA -0.619 61.610 62.300 -0.119 0.000 0.887 222 V CB 1.251 32.995 31.823 -0.132 0.000 0.991 222 V HN 0.607 nan 8.190 nan 0.000 0.434 223 L N 6.389 127.476 121.223 -0.226 0.000 2.362 223 L HA 0.663 5.005 4.340 0.003 0.000 0.275 223 L C -0.497 176.047 176.870 -0.542 0.000 0.998 223 L CA -0.251 54.346 54.840 -0.405 0.000 0.820 223 L CB 2.215 43.984 42.059 -0.484 0.000 1.270 223 L HN 0.516 nan 8.230 nan 0.000 0.415 224 V N 3.833 123.426 119.914 -0.536 0.000 2.409 224 V HA 0.441 4.563 4.120 0.003 0.000 0.291 224 V C -0.449 175.342 176.094 -0.505 0.000 1.020 224 V CA -0.565 61.479 62.300 -0.426 0.000 0.848 224 V CB 1.178 32.878 31.823 -0.205 0.000 0.990 224 V HN 0.393 nan 8.190 nan 0.000 0.430 225 F N 2.186 122.128 119.950 -0.014 0.000 2.404 225 F HA 0.406 4.935 4.527 0.003 0.000 0.345 225 F C 0.633 176.428 175.800 -0.008 0.000 1.110 225 F CA -0.488 57.505 58.000 -0.011 0.000 1.130 225 F CB 0.933 39.929 39.000 -0.007 0.000 1.129 225 F HN 0.453 nan 8.300 nan 0.000 0.500 226 D N 2.353 122.853 120.400 0.166 0.000 2.304 226 D HA 0.178 4.820 4.640 0.003 0.000 0.250 226 D C -0.439 175.919 176.300 0.096 0.000 1.107 226 D CA -0.201 53.858 54.000 0.099 0.000 0.885 226 D CB 0.750 41.586 40.800 0.059 0.000 1.192 226 D HN 0.300 nan 8.370 nan 0.000 0.436 227 Q N 1.622 121.461 119.800 0.065 0.000 2.245 227 Q HA 0.247 4.589 4.340 0.003 0.000 0.256 227 Q C -0.572 175.444 176.000 0.028 0.000 0.942 227 Q CA -0.374 55.455 55.803 0.043 0.000 0.896 227 Q CB 1.828 30.587 28.738 0.036 0.000 1.272 227 Q HN 0.513 nan 8.270 nan 0.000 0.442 228 E N 1.765 121.976 120.200 0.018 0.000 2.134 228 E HA 0.388 4.740 4.350 0.003 0.000 0.278 228 E C -1.259 175.345 176.600 0.007 0.000 0.959 228 E CA -0.513 55.894 56.400 0.012 0.000 0.783 228 E CB 0.989 30.694 29.700 0.009 0.000 1.095 228 E HN 0.251 nan 8.360 nan 0.000 0.399 229 V N 5.931 125.849 119.914 0.007 0.000 2.357 229 V HA 0.344 4.466 4.120 0.003 0.000 0.281 229 V C -0.277 175.818 176.094 0.003 0.000 1.015 229 V CA -0.778 61.525 62.300 0.005 0.000 0.827 229 V CB 1.054 32.881 31.823 0.006 0.000 1.018 229 V HN 0.610 nan 8.190 nan 0.000 0.432 230 K N 2.284 122.685 120.400 0.001 0.000 2.306 230 K HA 0.507 4.829 4.320 0.003 0.000 0.236 230 K C 0.850 177.450 176.600 0.000 0.000 1.013 230 K CA -0.974 55.313 56.287 0.001 0.000 0.857 230 K CB 2.386 34.886 32.500 0.000 0.000 1.214 230 K HN 0.353 nan 8.250 nan 0.000 0.449 231 K N 0.996 121.396 120.400 -0.000 0.000 2.074 231 K HA -0.203 4.119 4.320 0.003 0.000 0.209 231 K C 0.809 177.408 176.600 -0.001 0.000 1.048 231 K CA 1.768 58.055 56.287 -0.000 0.000 0.926 231 K CB 0.261 32.761 32.500 -0.000 0.000 0.713 231 K HN 0.414 nan 8.250 nan 0.000 0.444 232 E N -1.021 119.178 120.200 -0.001 0.000 2.476 232 E HA 0.050 4.402 4.350 0.003 0.000 0.199 232 E C -0.450 176.148 176.600 -0.002 0.000 1.021 232 E CA 0.072 56.471 56.400 -0.002 0.000 0.907 232 E CB 0.650 30.349 29.700 -0.001 0.000 0.974 232 E HN 0.198 nan 8.360 nan 0.000 0.489 233 C N 1.334 120.633 119.300 -0.002 0.000 2.705 233 C HA 0.558 5.019 4.460 0.003 0.000 0.369 233 C C -0.828 174.161 174.990 -0.003 0.000 1.069 233 C CA -0.769 58.247 59.018 -0.003 0.000 1.260 233 C CB -0.152 27.585 27.740 -0.004 0.000 1.764 233 C HN 0.250 nan 8.230 nan 0.000 0.469 234 M N 7.628 127.226 119.600 -0.004 0.000 2.268 234 M HA 0.748 5.229 4.480 0.003 0.000 0.344 234 M C -0.446 175.849 176.300 -0.008 0.000 1.106 234 M CA -0.012 55.286 55.300 -0.004 0.000 1.010 234 M CB 0.749 33.348 32.600 -0.002 0.000 1.649 234 M HN 0.893 nan 8.290 nan 0.000 0.443 235 R N 3.541 124.036 120.500 -0.008 0.000 2.690 235 R HA 0.672 5.014 4.340 0.003 0.000 0.269 235 R C -3.363 172.928 176.300 -0.014 0.000 1.037 235 R CA -1.741 54.349 56.100 -0.017 0.000 0.877 235 R CB 0.394 30.683 30.300 -0.019 0.000 1.255 235 R HN 0.303 nan 8.270 nan 0.000 0.467 236 P HA 0.053 nan 4.420 nan 0.000 0.269 236 P C -0.589 176.712 177.300 0.001 0.000 1.215 236 P CA -0.261 62.829 63.100 -0.017 0.000 0.780 236 P CB 0.495 32.142 31.700 -0.087 0.000 0.898 237 R N 1.003 121.523 120.500 0.032 0.000 2.679 237 R HA 0.048 4.389 4.340 0.003 0.000 0.268 237 R C 1.371 177.689 176.300 0.029 0.000 1.044 237 R CA 0.436 56.555 56.100 0.032 0.000 1.105 237 R CB -0.125 30.204 30.300 0.047 0.000 0.989 237 R HN 0.501 nan 8.270 nan 0.000 0.447 238 T N 0.771 115.337 114.554 0.019 0.000 2.788 238 T HA -0.089 4.263 4.350 0.003 0.000 0.268 238 T C 0.634 175.349 174.700 0.026 0.000 1.044 238 T CA 1.364 63.471 62.100 0.012 0.000 1.139 238 T CB 0.134 69.007 68.868 0.008 0.000 0.867 238 T HN 0.540 nan 8.240 nan 0.000 0.454 239 T N 1.119 115.696 114.554 0.038 0.000 2.887 239 T HA 0.747 5.099 4.350 0.003 0.000 0.288 239 T C -0.812 173.928 174.700 0.067 0.000 1.021 239 T CA -0.693 61.434 62.100 0.045 0.000 1.000 239 T CB 1.954 70.839 68.868 0.029 0.000 1.034 239 T HN 0.255 nan 8.240 nan 0.000 0.467 240 A N 1.904 124.770 122.820 0.077 0.000 2.556 240 A HA 0.753 5.075 4.320 0.003 0.000 0.294 240 A C -1.065 176.527 177.584 0.013 0.000 1.091 240 A CA -0.757 51.322 52.037 0.069 0.000 0.704 240 A CB 1.180 20.281 19.000 0.168 0.000 1.300 240 A HN 0.838 nan 8.150 nan 0.000 0.406 241 L N 2.589 123.785 121.223 -0.045 0.000 2.456 241 L HA 0.221 4.562 4.340 0.003 0.000 0.277 241 L C 0.029 176.827 176.870 -0.121 0.000 1.124 241 L CA 0.125 54.906 54.840 -0.100 0.000 0.880 241 L CB 0.959 42.916 42.059 -0.171 0.000 1.192 241 L HN 0.584 nan 8.230 nan 0.000 0.463 242 V N 4.809 124.681 119.914 -0.068 0.000 3.635 242 V HA 0.151 4.272 4.120 0.003 0.000 0.266 242 V C 0.230 176.310 176.094 -0.023 0.000 1.316 242 V CA 0.084 62.358 62.300 -0.043 0.000 1.060 242 V CB 0.014 31.857 31.823 0.032 0.000 0.820 242 V HN 0.710 nan 8.190 nan 0.000 0.447 243 H N -0.758 118.217 119.070 -0.158 0.000 2.947 243 H HA 0.328 4.886 4.556 0.003 0.000 0.354 243 H C 0.231 175.439 175.328 -0.201 0.000 1.085 243 H CA 0.683 56.610 56.048 -0.202 0.000 1.253 243 H CB 2.556 32.202 29.762 -0.192 0.000 1.757 243 H HN 0.229 nan 8.280 nan 0.000 0.523 244 T N 1.370 115.454 114.554 -0.784 0.000 3.311 244 T HA 0.417 4.769 4.350 0.003 0.000 0.239 244 T C 0.845 175.076 174.700 -0.782 0.000 0.976 244 T CA 0.313 62.106 62.100 -0.512 0.000 1.283 244 T CB 0.741 69.463 68.868 -0.242 0.000 1.113 244 T HN 0.591 nan 8.240 nan 0.000 0.392 245 G N -0.450 107.812 108.800 -0.897 0.000 2.677 245 G HA2 0.584 4.546 3.960 0.003 0.000 0.291 245 G HA3 0.584 4.546 3.960 0.003 0.000 0.291 245 G C -1.869 172.550 174.900 -0.803 0.000 1.435 245 G CA -1.058 43.400 45.100 -1.069 0.000 0.826 245 G HN 0.332 nan 8.290 nan 0.000 0.491 246 Y N -0.638 119.462 120.300 -0.333 0.000 2.300 246 Y HA 0.604 5.156 4.550 0.003 0.000 0.328 246 Y C 0.805 176.588 175.900 -0.194 0.000 1.270 246 Y CA -0.101 57.909 58.100 -0.150 0.000 1.352 246 Y CB 1.305 39.738 38.460 -0.045 0.000 1.286 246 Y HN 0.211 nan 8.280 nan 0.000 0.536 247 I N 1.660 122.281 120.570 0.085 0.000 2.447 247 I HA 0.307 4.479 4.170 0.003 0.000 0.287 247 I C -0.802 175.288 176.117 -0.045 0.000 1.023 247 I CA -0.516 60.752 61.300 -0.053 0.000 1.083 247 I CB 1.848 39.798 38.000 -0.083 0.000 1.245 247 I HN 0.534 nan 8.210 nan 0.000 0.434 248 T N 5.770 120.225 114.554 -0.166 0.000 2.797 248 T HA 0.625 4.976 4.350 0.003 0.000 0.279 248 T C -0.688 173.873 174.700 -0.231 0.000 0.991 248 T CA -0.341 61.739 62.100 -0.035 0.000 0.979 248 T CB 0.777 69.677 68.868 0.054 0.000 0.943 248 T HN 0.112 nan 8.240 nan 0.000 0.444 249 F N 1.496 121.556 119.950 0.182 0.000 2.495 249 F HA 0.725 5.253 4.527 0.002 0.000 0.327 249 F C 0.244 176.210 175.800 0.277 0.000 1.103 249 F CA -1.022 57.143 58.000 0.275 0.000 0.949 249 F CB 1.725 40.908 39.000 0.306 0.000 1.142 249 F HN 0.644 nan 8.300 nan 0.000 0.457 250 A N 3.457 126.567 122.820 0.484 0.000 2.408 250 A HA 0.659 4.981 4.320 0.003 0.000 0.295 250 A C -0.916 176.868 177.584 0.334 0.000 1.040 250 A CA -0.811 51.389 52.037 0.271 0.000 0.707 250 A CB 1.356 20.246 19.000 -0.184 0.000 1.235 250 A HN 0.766 nan 8.150 nan 0.000 0.418 251 R N 2.101 122.684 120.500 0.139 0.000 2.297 251 R HA 0.255 4.597 4.340 0.003 0.000 0.308 251 R C -0.248 176.094 176.300 0.069 0.000 1.029 251 R CA -0.641 55.310 56.100 -0.248 0.000 0.929 251 R CB 0.659 30.610 30.300 -0.582 0.000 1.046 251 R HN 0.786 nan 8.270 nan 0.000 0.461 252 R N 4.834 125.333 120.500 -0.001 0.000 2.489 252 R HA 0.039 4.381 4.340 0.003 0.000 0.287 252 R C 0.679 176.867 176.300 -0.187 0.000 1.053 252 R CA 0.264 56.243 56.100 -0.202 0.000 1.036 252 R CB -0.201 29.983 30.300 -0.194 0.000 0.966 252 R HN 0.726 nan 8.270 nan 0.000 0.432 253 I N 0.000 120.438 120.570 -0.220 0.000 2.984 253 I HA 0.000 4.172 4.170 0.003 0.000 0.288 253 I CA 0.000 61.209 61.300 -0.151 0.000 1.566 253 I CB 0.000 37.899 38.000 -0.169 0.000 1.214 253 I HN 0.000 nan 8.210 nan 0.000 0.494