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 3h6i_1_A DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGXXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.612 174.600 0.020 0.000 1.055 8 S CA 0.000 58.209 58.200 0.015 0.000 1.107 8 S CB 0.000 63.208 63.200 0.013 0.000 0.593 9 P HA -0.168 nan 4.420 nan 0.000 0.218 9 P C 1.451 178.776 177.300 0.041 0.000 1.154 9 P CA 1.228 64.347 63.100 0.031 0.000 0.872 9 P CB 0.204 31.921 31.700 0.028 0.000 0.790 10 E N -0.818 119.403 120.200 0.036 0.000 2.106 10 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 10 E C 2.117 178.744 176.600 0.045 0.000 0.984 10 E CA 0.971 57.395 56.400 0.040 0.000 0.806 10 E CB -0.254 29.465 29.700 0.031 0.000 0.750 10 E HN 0.441 nan 8.360 nan 0.000 0.458 11 Q N -0.061 119.760 119.800 0.035 0.000 2.187 11 Q HA -0.036 4.304 4.340 -0.000 0.000 0.199 11 Q C 2.043 178.063 176.000 0.034 0.000 0.957 11 Q CA 0.823 56.645 55.803 0.032 0.000 0.857 11 Q CB 0.079 28.830 28.738 0.021 0.000 0.929 11 Q HN 0.176 nan 8.270 nan 0.000 0.453 12 A N 0.895 123.734 122.820 0.032 0.000 1.845 12 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 12 A C 2.029 179.641 177.584 0.047 0.000 1.195 12 A CA 1.386 53.438 52.037 0.025 0.000 0.616 12 A CB -0.650 18.363 19.000 0.022 0.000 0.832 12 A HN 0.428 nan 8.150 nan 0.000 0.443 13 M N -1.155 118.500 119.600 0.092 0.000 2.267 13 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 13 M C 2.318 178.735 176.300 0.195 0.000 1.063 13 M CA 1.710 57.120 55.300 0.183 0.000 1.090 13 M CB -0.275 32.437 32.600 0.186 0.000 1.392 13 M HN 0.564 nan 8.290 nan 0.000 0.422 14 R N -0.241 120.329 120.500 0.117 0.000 2.100 14 R HA -0.098 4.242 4.340 -0.000 0.000 0.220 14 R C 1.811 178.152 176.300 0.069 0.000 1.091 14 R CA 0.917 57.077 56.100 0.100 0.000 0.986 14 R CB 0.073 30.413 30.300 0.066 0.000 0.888 14 R HN 0.241 nan 8.270 nan 0.000 0.444 15 E N 0.978 121.200 120.200 0.037 0.000 2.051 15 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 15 E C 2.091 178.671 176.600 -0.034 0.000 0.991 15 E CA 1.367 57.767 56.400 -0.000 0.000 0.799 15 E CB -0.078 29.616 29.700 -0.011 0.000 0.748 15 E HN 0.396 nan 8.360 nan 0.000 0.449 16 R N 0.355 120.817 120.500 -0.064 0.000 2.075 16 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 16 R C 2.621 178.843 176.300 -0.131 0.000 1.126 16 R CA 1.225 57.209 56.100 -0.192 0.000 0.963 16 R CB -0.297 29.731 30.300 -0.454 0.000 0.858 16 R HN -0.013 nan 8.270 nan 0.000 0.435 17 S N 0.928 116.690 115.700 0.103 0.000 2.359 17 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 17 S C 1.761 176.317 174.600 -0.074 0.000 1.035 17 S CA 1.290 59.612 58.200 0.204 0.000 1.018 17 S CB -0.145 63.279 63.200 0.375 0.000 0.876 17 S HN 0.270 nan 8.310 nan 0.000 0.448 18 E N 1.251 121.436 120.200 -0.024 0.000 2.047 18 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 18 E C 2.128 178.668 176.600 -0.100 0.000 0.987 18 E CA 0.519 56.890 56.400 -0.049 0.000 0.799 18 E CB -0.751 28.942 29.700 -0.011 0.000 0.752 18 E HN 0.480 nan 8.360 nan 0.000 0.449 19 L N 0.401 121.563 121.223 -0.101 0.000 2.021 19 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 19 L C 2.192 178.977 176.870 -0.142 0.000 1.074 19 L CA 2.165 56.943 54.840 -0.104 0.000 0.760 19 L CB -0.259 41.740 42.059 -0.100 0.000 0.889 19 L HN 0.100 nan 8.230 nan 0.000 0.433 20 A N -0.490 122.184 122.820 -0.244 0.000 1.897 20 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 20 A C 2.409 179.791 177.584 -0.336 0.000 1.181 20 A CA 1.140 52.988 52.037 -0.314 0.000 0.620 20 A CB -0.625 18.067 19.000 -0.515 0.000 0.821 20 A HN 0.439 nan 8.150 nan 0.000 0.443 21 R N 0.316 120.570 120.500 -0.409 0.000 2.105 21 R HA -0.141 4.199 4.340 -0.000 0.000 0.239 21 R C 1.867 178.123 176.300 -0.074 0.000 1.135 21 R CA 1.953 57.931 56.100 -0.202 0.000 0.967 21 R CB -0.270 29.967 30.300 -0.105 0.000 0.861 21 R HN 0.602 nan 8.270 nan 0.000 0.442 22 K N -1.460 118.897 120.400 -0.070 0.000 2.076 22 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 22 K C 2.097 178.685 176.600 -0.020 0.000 1.051 22 K CA 1.041 57.309 56.287 -0.031 0.000 0.949 22 K CB -0.295 32.188 32.500 -0.028 0.000 0.726 22 K HN 0.243 nan 8.250 nan 0.000 0.443 23 G N 1.614 110.394 108.800 -0.033 0.000 2.450 23 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 23 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 23 G C 1.469 176.379 174.900 0.016 0.000 1.130 23 G CA 0.787 45.881 45.100 -0.010 0.000 0.760 23 G HN 0.152 nan 8.290 nan 0.000 0.557 24 I N 0.944 121.523 120.570 0.015 0.000 2.500 24 I HA 0.005 4.175 4.170 -0.000 0.000 0.252 24 I C 3.121 179.265 176.117 0.045 0.000 1.142 24 I CA 0.708 62.038 61.300 0.049 0.000 1.451 24 I CB -0.063 37.979 38.000 0.069 0.000 1.093 24 I HN 0.206 nan 8.210 nan 0.000 0.430 25 A N 0.670 123.508 122.820 0.030 0.000 2.015 25 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 25 A C 2.408 180.009 177.584 0.028 0.000 1.163 25 A CA 1.154 53.209 52.037 0.030 0.000 0.646 25 A CB -0.528 18.486 19.000 0.022 0.000 0.806 25 A HN 0.321 nan 8.150 nan 0.000 0.448 26 R N -0.600 119.916 120.500 0.026 0.000 2.193 26 R HA 0.178 4.518 4.340 -0.000 0.000 0.213 26 R C 0.922 177.244 176.300 0.037 0.000 1.055 26 R CA 0.664 56.780 56.100 0.026 0.000 0.995 26 R CB -0.187 30.124 30.300 0.019 0.000 0.893 26 R HN 0.486 nan 8.270 nan 0.000 0.459 27 A N 1.178 124.029 122.820 0.051 0.000 2.257 27 A HA 0.313 4.633 4.320 -0.000 0.000 0.289 27 A C -0.432 177.189 177.584 0.062 0.000 1.095 27 A CA -0.603 51.477 52.037 0.070 0.000 0.836 27 A CB 0.522 19.586 19.000 0.107 0.000 1.111 27 A HN 0.059 nan 8.150 nan 0.000 0.497 28 K N 0.600 121.042 120.400 0.070 0.000 2.286 28 K HA 0.251 4.571 4.320 -0.000 0.000 0.256 28 K C 0.086 176.715 176.600 0.048 0.000 0.999 28 K CA 0.224 56.545 56.287 0.056 0.000 0.908 28 K CB 0.445 32.983 32.500 0.063 0.000 0.981 28 K HN 0.621 nan 8.250 nan 0.000 0.500 29 S N 0.261 115.982 115.700 0.036 0.000 2.578 29 S HA 0.492 4.962 4.470 -0.000 0.000 0.283 29 S C -0.373 174.242 174.600 0.024 0.000 1.195 29 S CA -0.889 57.328 58.200 0.027 0.000 1.050 29 S CB 1.388 64.603 63.200 0.025 0.000 1.012 29 S HN 0.278 nan 8.310 nan 0.000 0.511 30 V N 2.188 122.113 119.914 0.018 0.000 2.789 30 V HA 0.619 4.739 4.120 -0.000 0.000 0.311 30 V C -0.709 175.416 176.094 0.051 0.000 1.073 30 V CA -0.694 61.622 62.300 0.027 0.000 0.921 30 V CB 1.939 33.754 31.823 -0.015 0.000 1.009 30 V HN 0.625 nan 8.190 nan 0.000 0.426 31 V N 2.524 122.486 119.914 0.080 0.000 2.656 31 V HA 0.902 5.022 4.120 -0.000 0.000 0.307 31 V C -0.111 176.065 176.094 0.135 0.000 1.051 31 V CA -0.332 62.023 62.300 0.091 0.000 0.893 31 V CB 2.045 33.897 31.823 0.047 0.000 0.999 31 V HN 1.116 nan 8.190 nan 0.000 0.426 32 A N 5.841 128.738 122.820 0.127 0.000 2.343 32 A HA 0.971 5.291 4.320 -0.000 0.000 0.308 32 A C -1.276 176.338 177.584 0.049 0.000 1.092 32 A CA -0.440 51.627 52.037 0.050 0.000 0.751 32 A CB 1.255 20.319 19.000 0.106 0.000 1.203 32 A HN 1.100 nan 8.150 nan 0.000 0.452 33 L N -0.181 121.047 121.223 0.008 0.000 2.424 33 L HA 0.966 5.306 4.340 -0.000 0.000 0.258 33 L C -0.053 176.914 176.870 0.162 0.000 0.995 33 L CA -0.932 54.000 54.840 0.153 0.000 0.821 33 L CB 1.426 43.660 42.059 0.291 0.000 1.383 33 L HN 0.831 nan 8.230 nan 0.000 0.410 34 A N 1.462 124.435 122.820 0.255 0.000 2.366 34 A HA 0.667 4.987 4.320 -0.000 0.000 0.272 34 A C -0.720 177.054 177.584 0.317 0.000 1.135 34 A CA -0.006 52.173 52.037 0.236 0.000 0.804 34 A CB -0.215 18.912 19.000 0.213 0.000 1.064 34 A HN 1.037 nan 8.150 nan 0.000 0.499 35 Y N -0.505 119.823 120.300 0.046 0.000 2.857 35 Y HA 0.690 5.240 4.550 -0.000 0.000 0.318 35 Y C 1.124 177.025 175.900 0.001 0.000 1.313 35 Y CA -0.335 57.767 58.100 0.004 0.000 1.117 35 Y CB 0.740 39.187 38.460 -0.021 0.000 1.344 35 Y HN 0.597 nan 8.280 nan 0.000 0.525 36 A N 0.667 123.422 122.820 -0.109 0.000 1.858 36 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 36 A C 1.876 179.201 177.584 -0.432 0.000 1.190 36 A CA 1.762 53.684 52.037 -0.191 0.000 0.617 36 A CB -1.689 17.299 19.000 -0.019 0.000 0.827 36 A HN 1.163 nan 8.150 nan 0.000 0.443 37 G N -2.103 106.173 108.800 -0.873 0.000 3.181 37 G HA2 0.457 4.417 3.960 -0.000 0.000 0.219 37 G HA3 0.457 4.417 3.960 -0.000 0.000 0.219 37 G C 0.709 175.159 174.900 -0.750 0.000 1.182 37 G CA 0.765 45.462 45.100 -0.673 0.000 0.791 37 G HN 1.463 nan 8.290 nan 0.000 0.537 38 G N -1.317 106.930 108.800 -0.922 0.000 2.181 38 G HA2 0.122 4.082 3.960 -0.000 0.000 0.098 38 G HA3 0.122 4.082 3.960 -0.000 0.000 0.098 38 G C -1.262 173.503 174.900 -0.225 0.000 1.237 38 G CA -0.027 44.824 45.100 -0.415 0.000 1.238 38 G HN 0.628 nan 8.290 nan 0.000 0.468 39 V N 0.864 120.781 119.914 0.004 0.000 2.680 39 V HA 0.790 4.910 4.120 -0.000 0.000 0.309 39 V C -0.673 175.437 176.094 0.027 0.000 1.052 39 V CA -0.563 61.738 62.300 0.003 0.000 0.908 39 V CB 1.641 33.337 31.823 -0.211 0.000 1.001 39 V HN 1.043 nan 8.190 nan 0.000 0.431 40 L N 4.107 125.277 121.223 -0.088 0.000 2.365 40 L HA 0.756 5.096 4.340 -0.000 0.000 0.273 40 L C -1.502 175.205 176.870 -0.272 0.000 1.000 40 L CA 0.107 54.858 54.840 -0.149 0.000 0.819 40 L CB 1.518 43.468 42.059 -0.181 0.000 1.284 40 L HN 0.462 nan 8.230 nan 0.000 0.418 41 F N 4.567 124.547 119.950 0.051 0.000 2.467 41 F HA 0.714 5.241 4.527 0.000 0.000 0.336 41 F C -0.396 175.418 175.800 0.024 0.000 1.123 41 F CA -0.765 57.268 58.000 0.056 0.000 0.964 41 F CB 2.134 41.192 39.000 0.098 0.000 1.136 41 F HN 0.124 nan 8.300 nan 0.000 0.447 42 V N 2.744 122.783 119.914 0.207 0.000 2.569 42 V HA 0.871 4.991 4.120 -0.000 0.000 0.301 42 V C -0.631 175.522 176.094 0.099 0.000 1.044 42 V CA -0.825 61.542 62.300 0.112 0.000 0.874 42 V CB 1.502 33.354 31.823 0.049 0.000 1.002 42 V HN 0.918 nan 8.190 nan 0.000 0.424 43 A N 3.287 126.156 122.820 0.082 0.000 2.435 43 A HA 0.792 5.112 4.320 -0.000 0.000 0.304 43 A C -0.534 177.081 177.584 0.052 0.000 1.064 43 A CA -0.710 51.364 52.037 0.062 0.000 0.727 43 A CB 1.324 20.358 19.000 0.058 0.000 1.284 43 A HN 0.791 nan 8.150 nan 0.000 0.415 44 E N 1.462 121.689 120.200 0.045 0.000 2.104 44 E HA 0.223 4.573 4.350 -0.000 0.000 0.278 44 E C -0.962 175.669 176.600 0.052 0.000 1.127 44 E CA -0.040 56.384 56.400 0.040 0.000 0.897 44 E CB 0.431 30.152 29.700 0.034 0.000 1.043 44 E HN 0.431 nan 8.360 nan 0.000 0.410 45 N N 4.298 123.027 118.700 0.049 0.000 2.594 45 N HA 0.142 4.882 4.740 -0.000 0.000 0.280 45 N C -2.195 173.336 175.510 0.035 0.000 1.156 45 N CA -1.788 51.295 53.050 0.055 0.000 0.831 45 N CB 1.311 39.844 38.487 0.077 0.000 1.379 45 N HN 0.137 nan 8.380 nan 0.000 0.536 46 P HA -0.043 nan 4.420 nan 0.000 0.221 46 P C 0.389 177.690 177.300 0.002 0.000 1.150 46 P CA 0.411 63.518 63.100 0.010 0.000 0.800 46 P CB 0.387 32.090 31.700 0.005 0.000 0.787 47 S N 0.479 116.177 115.700 -0.004 0.000 2.564 47 S HA 0.099 4.569 4.470 -0.000 0.000 0.278 47 S C 1.492 176.088 174.600 -0.006 0.000 1.333 47 S CA -0.568 57.618 58.200 -0.023 0.000 1.048 47 S CB 0.502 63.664 63.200 -0.063 0.000 0.900 47 S HN 0.151 nan 8.310 nan 0.000 0.505 48 R N 1.784 122.276 120.500 -0.013 0.000 2.265 48 R HA 0.150 4.490 4.340 -0.000 0.000 0.194 48 R C 1.405 177.708 176.300 0.004 0.000 0.931 48 R CA 0.845 56.947 56.100 0.002 0.000 1.032 48 R CB -0.222 30.077 30.300 -0.001 0.000 0.980 48 R HN 0.612 nan 8.270 nan 0.000 0.497 49 S N 0.414 116.102 115.700 -0.021 0.000 2.619 49 S HA 0.252 4.722 4.470 -0.000 0.000 0.238 49 S C 0.726 175.301 174.600 -0.042 0.000 1.068 49 S CA -0.595 57.592 58.200 -0.021 0.000 0.926 49 S CB 0.158 63.335 63.200 -0.037 0.000 0.864 49 S HN 0.089 nan 8.310 nan 0.000 0.493 50 L N 3.062 124.206 121.223 -0.131 0.000 2.328 50 L HA 0.392 4.732 4.340 -0.000 0.000 0.280 50 L C -0.285 176.615 176.870 0.050 0.000 1.111 50 L CA -0.273 54.395 54.840 -0.285 0.000 0.909 50 L CB 0.249 41.871 42.059 -0.727 0.000 1.277 50 L HN 0.230 nan 8.230 nan 0.000 0.433 51 Q N 2.230 122.189 119.800 0.265 0.000 2.314 51 Q HA 0.149 4.489 4.340 -0.000 0.000 0.258 51 Q C 0.435 176.747 176.000 0.521 0.000 0.954 51 Q CA 0.035 56.037 55.803 0.331 0.000 0.890 51 Q CB 1.555 30.442 28.738 0.247 0.000 1.210 51 Q HN 0.434 nan 8.270 nan 0.000 0.410 52 K N 1.541 122.158 120.400 0.360 0.000 2.360 52 K HA 0.266 4.586 4.320 -0.000 0.000 0.196 52 K C -0.020 176.618 176.600 0.062 0.000 1.049 52 K CA 0.309 56.737 56.287 0.235 0.000 1.049 52 K CB 0.754 33.301 32.500 0.079 0.000 0.881 52 K HN 0.471 nan 8.250 nan 0.000 0.542 53 I N 0.459 121.102 120.570 0.122 0.000 2.509 53 I HA 0.217 4.387 4.170 -0.000 0.000 0.293 53 I C -0.555 175.645 176.117 0.139 0.000 1.020 53 I CA -0.683 60.641 61.300 0.040 0.000 1.088 53 I CB 2.148 40.170 38.000 0.037 0.000 1.267 53 I HN -0.149 nan 8.210 nan 0.000 0.430 54 S N 3.842 119.533 115.700 -0.016 0.000 2.565 54 S HA 0.296 4.766 4.470 -0.000 0.000 0.269 54 S C -1.223 172.850 174.600 -0.878 0.000 1.153 54 S CA -0.711 57.252 58.200 -0.394 0.000 0.835 54 S CB 1.723 64.810 63.200 -0.188 0.000 1.122 54 S HN 0.677 nan 8.310 nan 0.000 0.462 55 E N 2.068 121.447 120.200 -1.368 0.000 2.354 55 E HA 0.342 4.691 4.350 -0.000 0.000 0.269 55 E C 0.088 176.509 176.600 -0.298 0.000 1.036 55 E CA -0.216 55.659 56.400 -0.875 0.000 0.876 55 E CB 0.585 29.895 29.700 -0.650 0.000 1.009 55 E HN 0.641 nan 8.360 nan 0.000 0.416 56 L N 3.272 124.461 121.223 -0.057 0.000 2.519 56 L HA 0.276 4.616 4.340 -0.000 0.000 0.194 56 L C 0.015 176.995 176.870 0.184 0.000 1.072 56 L CA -0.047 54.832 54.840 0.066 0.000 0.845 56 L CB 0.403 42.566 42.059 0.174 0.000 1.138 56 L HN 0.594 nan 8.230 nan 0.000 0.487 57 Y N -0.791 119.536 120.300 0.045 0.000 2.829 57 Y HA 0.148 4.698 4.550 -0.000 0.000 0.322 57 Y C 0.293 176.240 175.900 0.077 0.000 1.357 57 Y CA -0.984 57.152 58.100 0.059 0.000 1.081 57 Y CB 0.878 39.383 38.460 0.076 0.000 1.339 57 Y HN -0.068 nan 8.280 nan 0.000 0.469 58 D N 0.088 120.435 120.400 -0.088 0.000 2.116 58 D HA -0.135 4.505 4.640 -0.000 0.000 0.193 58 D C 1.125 177.465 176.300 0.066 0.000 0.998 58 D CA 1.690 55.663 54.000 -0.045 0.000 0.836 58 D CB 0.170 40.950 40.800 -0.033 0.000 0.951 58 D HN 0.294 nan 8.370 nan 0.000 0.449 59 R N -0.169 120.390 120.500 0.098 0.000 2.472 59 R HA 0.268 4.608 4.340 -0.000 0.000 0.279 59 R C -0.334 176.063 176.300 0.162 0.000 0.953 59 R CA -0.132 56.004 56.100 0.060 0.000 1.088 59 R CB 0.708 30.921 30.300 -0.144 0.000 1.197 59 R HN 0.050 nan 8.270 nan 0.000 0.536 60 V N 0.196 120.246 119.914 0.228 0.000 2.555 60 V HA 0.748 4.868 4.120 -0.000 0.000 0.302 60 V C 0.481 176.759 176.094 0.306 0.000 1.038 60 V CA -0.933 61.532 62.300 0.274 0.000 0.887 60 V CB 1.908 33.890 31.823 0.264 0.000 0.991 60 V HN 0.268 nan 8.190 nan 0.000 0.434 61 G N 2.201 111.240 108.800 0.398 0.000 2.537 61 G HA2 0.760 4.720 3.960 -0.000 0.000 0.308 61 G HA3 0.760 4.720 3.960 -0.000 0.000 0.308 61 G C -1.844 173.262 174.900 0.343 0.000 1.237 61 G CA -0.549 44.796 45.100 0.409 0.000 0.968 61 G HN 0.518 nan 8.290 nan 0.000 0.481 62 F N 0.326 120.199 119.950 -0.128 0.000 2.576 62 F HA 0.779 5.306 4.527 0.000 0.000 0.313 62 F C -0.297 175.234 175.800 -0.449 0.000 1.078 62 F CA -0.643 57.252 58.000 -0.176 0.000 0.921 62 F CB 2.359 41.293 39.000 -0.110 0.000 1.232 62 F HN 0.807 nan 8.300 nan 0.000 0.459 63 A N 3.440 125.730 122.820 -0.883 0.000 2.540 63 A HA 0.927 5.247 4.320 -0.000 0.000 0.297 63 A C -1.885 175.128 177.584 -0.951 0.000 1.056 63 A CA -0.054 51.554 52.037 -0.715 0.000 0.700 63 A CB 1.146 19.928 19.000 -0.363 0.000 1.280 63 A HN 1.678 nan 8.150 nan 0.000 0.398 64 A N 0.319 122.628 122.820 -0.852 0.000 2.594 64 A HA 1.047 5.367 4.320 -0.000 0.000 0.291 64 A C -0.494 176.606 177.584 -0.806 0.000 1.105 64 A CA -0.069 51.420 52.037 -0.914 0.000 0.694 64 A CB 1.362 19.656 19.000 -1.177 0.000 1.291 64 A HN 2.635 nan 8.150 nan 0.000 0.410 65 A N -0.439 122.072 122.820 -0.515 0.000 2.475 65 A HA 1.013 5.333 4.320 -0.000 0.000 0.301 65 A C 0.280 177.885 177.584 0.035 0.000 1.059 65 A CA 0.298 52.215 52.037 -0.200 0.000 0.710 65 A CB 1.208 20.160 19.000 -0.080 0.000 1.288 65 A HN 2.876 nan 8.150 nan 0.000 0.408 66 G N 0.586 109.538 108.800 0.254 0.000 2.236 66 G HA2 0.112 4.072 3.960 -0.000 0.000 0.231 66 G HA3 0.112 4.072 3.960 -0.000 0.000 0.231 66 G C -0.617 174.498 174.900 0.359 0.000 1.334 66 G CA -0.356 44.916 45.100 0.287 0.000 1.137 66 G HN 0.821 nan 8.290 nan 0.000 0.482 67 K N 0.614 121.128 120.400 0.189 0.000 2.338 67 K HA 0.429 4.749 4.320 -0.000 0.000 0.290 67 K C 1.232 177.648 176.600 -0.306 0.000 1.069 67 K CA -0.307 55.977 56.287 -0.005 0.000 0.941 67 K CB 0.233 32.684 32.500 -0.081 0.000 1.023 67 K HN 0.423 nan 8.250 nan 0.000 0.477 68 F N 5.083 124.674 119.950 -0.597 0.000 2.043 68 F HA -0.378 4.149 4.527 -0.000 0.000 0.297 68 F C 1.671 176.963 175.800 -0.848 0.000 1.118 68 F CA 2.695 60.006 58.000 -1.147 0.000 1.202 68 F CB -0.373 38.287 39.000 -0.567 0.000 0.965 68 F HN 0.816 nan 8.300 nan 0.000 0.482 69 N N -0.654 117.789 118.700 -0.428 0.000 2.192 69 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 69 N C 1.498 176.719 175.510 -0.481 0.000 1.013 69 N CA 1.802 54.619 53.050 -0.389 0.000 0.863 69 N CB -0.627 37.765 38.487 -0.157 0.000 0.990 69 N HN 0.554 nan 8.380 nan 0.000 0.430 70 E N -0.088 119.786 120.200 -0.544 0.000 2.051 70 E HA -0.096 4.254 4.350 -0.000 0.000 0.189 70 E C 1.639 178.082 176.600 -0.262 0.000 0.979 70 E CA 1.172 57.182 56.400 -0.650 0.000 0.803 70 E CB -0.208 28.921 29.700 -0.952 0.000 0.761 70 E HN 0.670 nan 8.360 nan 0.000 0.451 71 F N 0.983 120.816 119.950 -0.196 0.000 2.456 71 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 71 F C 1.605 177.346 175.800 -0.099 0.000 1.104 71 F CA 0.842 58.821 58.000 -0.035 0.000 1.435 71 F CB -0.507 38.516 39.000 0.039 0.000 1.078 71 F HN -0.132 nan 8.300 nan 0.000 0.546 72 D N 0.745 120.907 120.400 -0.396 0.000 2.149 72 D HA -0.198 4.442 4.640 -0.000 0.000 0.201 72 D C 1.985 178.155 176.300 -0.216 0.000 0.972 72 D CA 1.322 55.059 54.000 -0.437 0.000 0.835 72 D CB -0.298 39.876 40.800 -1.042 0.000 0.966 72 D HN 0.264 nan 8.370 nan 0.000 0.476 73 N N -0.563 118.039 118.700 -0.164 0.000 2.166 73 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 73 N C 1.693 177.250 175.510 0.079 0.000 1.019 73 N CA 0.969 54.005 53.050 -0.023 0.000 0.856 73 N CB -0.109 38.399 38.487 0.035 0.000 0.993 73 N HN 0.237 nan 8.380 nan 0.000 0.426 74 L N -0.311 121.008 121.223 0.160 0.000 2.156 74 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 74 L C 2.592 179.562 176.870 0.166 0.000 1.095 74 L CA 0.571 55.577 54.840 0.277 0.000 0.770 74 L CB -0.365 41.895 42.059 0.335 0.000 0.914 74 L HN 0.223 nan 8.230 nan 0.000 0.439 75 R N 0.616 121.014 120.500 -0.170 0.000 2.081 75 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 75 R C 2.456 178.601 176.300 -0.259 0.000 1.131 75 R CA 1.385 57.102 56.100 -0.638 0.000 0.960 75 R CB -0.018 29.849 30.300 -0.722 0.000 0.856 75 R HN 0.276 nan 8.270 nan 0.000 0.436 76 R N -0.789 119.634 120.500 -0.128 0.000 2.075 76 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 76 R C 2.375 178.671 176.300 -0.007 0.000 1.126 76 R CA 1.306 57.369 56.100 -0.062 0.000 0.963 76 R CB -0.474 29.800 30.300 -0.042 0.000 0.858 76 R HN 0.365 nan 8.270 nan 0.000 0.435 77 G N 0.046 108.867 108.800 0.037 0.000 2.432 77 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 77 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 77 G C 1.436 176.365 174.900 0.048 0.000 1.135 77 G CA 0.795 45.932 45.100 0.061 0.000 0.767 77 G HN 0.454 nan 8.290 nan 0.000 0.550 78 G N 0.869 109.694 108.800 0.042 0.000 2.403 78 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.216 78 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.216 78 G C 1.737 176.674 174.900 0.061 0.000 1.154 78 G CA 0.576 45.658 45.100 -0.030 0.000 0.784 78 G HN 0.427 nan 8.290 nan 0.000 0.538 79 I N 0.074 120.662 120.570 0.030 0.000 2.252 79 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 79 I C 2.830 178.981 176.117 0.056 0.000 1.102 79 I CA 1.239 62.564 61.300 0.042 0.000 1.385 79 I CB -0.064 37.929 38.000 -0.010 0.000 1.064 79 I HN 0.174 nan 8.210 nan 0.000 0.414 80 Q N 0.668 120.496 119.800 0.046 0.000 2.050 80 Q HA -0.248 4.091 4.340 -0.000 0.000 0.202 80 Q C 2.066 178.088 176.000 0.037 0.000 0.980 80 Q CA 1.986 57.812 55.803 0.038 0.000 0.840 80 Q CB -0.418 28.345 28.738 0.041 0.000 0.898 80 Q HN 0.470 nan 8.270 nan 0.000 0.424 81 F N 0.119 120.034 119.950 -0.058 0.000 2.102 81 F HA -0.117 4.409 4.527 -0.000 0.000 0.298 81 F C 1.936 177.687 175.800 -0.082 0.000 1.105 81 F CA 1.665 59.618 58.000 -0.079 0.000 1.239 81 F CB -0.697 38.218 39.000 -0.142 0.000 0.991 81 F HN 0.142 nan 8.300 nan 0.000 0.474 82 A N -0.064 122.724 122.820 -0.053 0.000 1.902 82 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 82 A C 1.939 179.387 177.584 -0.227 0.000 1.181 82 A CA 2.050 53.963 52.037 -0.207 0.000 0.623 82 A CB -1.020 17.964 19.000 -0.026 0.000 0.818 82 A HN 0.461 nan 8.150 nan 0.000 0.443 83 D N -0.824 119.581 120.400 0.008 0.000 2.144 83 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 83 D C 1.995 178.307 176.300 0.020 0.000 0.978 83 D CA 1.712 55.779 54.000 0.111 0.000 0.833 83 D CB -0.536 40.321 40.800 0.094 0.000 0.961 83 D HN 0.390 nan 8.370 nan 0.000 0.470 84 T N 0.908 115.411 114.554 -0.085 0.000 2.777 84 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 84 T C 1.937 176.569 174.700 -0.113 0.000 1.040 84 T CA 0.665 62.714 62.100 -0.085 0.000 1.141 84 T CB 0.204 68.998 68.868 -0.123 0.000 0.868 84 T HN 0.020 nan 8.240 nan 0.000 0.444 85 R N 0.814 121.135 120.500 -0.298 0.000 2.066 85 R HA 0.035 4.375 4.340 -0.000 0.000 0.232 85 R C 2.840 179.111 176.300 -0.048 0.000 1.131 85 R CA 1.478 57.444 56.100 -0.223 0.000 0.955 85 R CB -1.315 28.696 30.300 -0.481 0.000 0.851 85 R HN 0.484 nan 8.270 nan 0.000 0.432 86 G N -0.227 108.504 108.800 -0.116 0.000 2.422 86 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 86 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 86 G C 1.428 176.404 174.900 0.127 0.000 1.146 86 G CA 0.584 45.700 45.100 0.026 0.000 0.769 86 G HN 0.324 nan 8.290 nan 0.000 0.547 87 Y N 1.848 122.147 120.300 -0.002 0.000 2.200 87 Y HA 0.097 4.647 4.550 -0.000 0.000 0.290 87 Y C 2.914 178.757 175.900 -0.095 0.000 1.137 87 Y CA 1.106 59.190 58.100 -0.027 0.000 1.163 87 Y CB -0.347 38.094 38.460 -0.032 0.000 0.988 87 Y HN 0.240 nan 8.280 nan 0.000 0.518 88 A N -1.239 121.480 122.820 -0.169 0.000 1.930 88 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 88 A C 1.346 178.524 177.584 -0.677 0.000 1.175 88 A CA 1.769 53.536 52.037 -0.449 0.000 0.627 88 A CB -0.746 17.983 19.000 -0.452 0.000 0.815 88 A HN 0.561 nan 8.150 nan 0.000 0.443 89 Y N -0.390 119.836 120.300 -0.123 0.000 2.917 89 Y HA 0.375 4.925 4.550 -0.000 0.000 0.177 89 Y C 0.020 175.872 175.900 -0.080 0.000 0.935 89 Y CA -0.055 57.987 58.100 -0.098 0.000 1.653 89 Y CB 0.053 38.463 38.460 -0.084 0.000 1.223 89 Y HN 0.401 nan 8.280 nan 0.000 0.443 90 D N -1.933 118.550 120.400 0.138 0.000 2.596 90 D HA 0.310 4.950 4.640 -0.000 0.000 0.262 90 D C -0.007 176.359 176.300 0.111 0.000 1.210 90 D CA -0.847 53.203 54.000 0.083 0.000 0.873 90 D CB 0.904 41.740 40.800 0.061 0.000 1.408 90 D HN 0.011 nan 8.370 nan 0.000 0.441 91 R N -0.451 120.147 120.500 0.163 0.000 2.120 91 R HA -0.023 4.317 4.340 -0.000 0.000 0.234 91 R C 1.844 178.299 176.300 0.257 0.000 1.123 91 R CA 0.833 57.115 56.100 0.303 0.000 0.975 91 R CB -0.115 30.392 30.300 0.346 0.000 0.866 91 R HN 0.387 nan 8.270 nan 0.000 0.446 92 R N 0.950 121.541 120.500 0.152 0.000 2.280 92 R HA -0.128 4.212 4.340 -0.000 0.000 0.207 92 R C 1.323 177.666 176.300 0.071 0.000 1.043 92 R CA 1.247 57.413 56.100 0.110 0.000 1.006 92 R CB -0.054 30.233 30.300 -0.021 0.000 0.885 92 R HN 0.163 nan 8.270 nan 0.000 0.467 93 D N -0.536 119.879 120.400 0.025 0.000 2.219 93 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 93 D C -0.123 176.143 176.300 -0.056 0.000 0.970 93 D CA 0.484 54.461 54.000 -0.039 0.000 0.851 93 D CB 0.324 41.081 40.800 -0.071 0.000 0.943 93 D HN -0.094 nan 8.370 nan 0.000 0.488 94 V N 1.460 121.319 119.914 -0.092 0.000 2.427 94 V HA 0.329 4.449 4.120 -0.000 0.000 0.268 94 V C 0.599 176.710 176.094 0.027 0.000 1.046 94 V CA 0.258 62.469 62.300 -0.147 0.000 0.970 94 V CB 0.552 32.032 31.823 -0.572 0.000 1.001 94 V HN 0.342 nan 8.190 nan 0.000 0.476 95 T N 1.278 115.856 114.554 0.039 0.000 2.901 95 T HA 0.583 4.933 4.350 -0.000 0.000 0.293 95 T C 1.153 175.892 174.700 0.065 0.000 1.084 95 T CA -0.009 62.141 62.100 0.084 0.000 1.008 95 T CB 1.829 70.736 68.868 0.065 0.000 1.170 95 T HN 0.557 nan 8.240 nan 0.000 0.509 96 G N 0.198 109.062 108.800 0.107 0.000 2.418 96 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 96 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 96 G C 1.425 176.164 174.900 -0.269 0.000 1.158 96 G CA 0.851 46.005 45.100 0.089 0.000 0.771 96 G HN 0.899 nan 8.290 nan 0.000 0.545 97 R N 0.126 120.437 120.500 -0.315 0.000 2.081 97 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 97 R C 2.512 178.611 176.300 -0.335 0.000 1.131 97 R CA 1.902 57.677 56.100 -0.541 0.000 0.960 97 R CB -0.420 29.779 30.300 -0.168 0.000 0.856 97 R HN 0.497 nan 8.270 nan 0.000 0.436 98 Q N 0.391 120.091 119.800 -0.166 0.000 2.020 98 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 98 Q C 2.256 178.148 176.000 -0.180 0.000 0.982 98 Q CA 1.719 57.457 55.803 -0.109 0.000 0.838 98 Q CB -0.062 28.680 28.738 0.007 0.000 0.899 98 Q HN 0.430 nan 8.270 nan 0.000 0.423 99 L N 0.117 121.258 121.223 -0.137 0.000 2.083 99 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 99 L C 2.484 179.243 176.870 -0.185 0.000 1.083 99 L CA 1.093 55.813 54.840 -0.199 0.000 0.752 99 L CB -0.442 41.611 42.059 -0.010 0.000 0.899 99 L HN 0.291 nan 8.230 nan 0.000 0.433 100 A N -0.253 122.478 122.820 -0.149 0.000 1.930 100 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 100 A C 2.139 179.656 177.584 -0.112 0.000 1.175 100 A CA 1.872 53.855 52.037 -0.090 0.000 0.627 100 A CB -0.611 18.166 19.000 -0.371 0.000 0.815 100 A HN 0.442 nan 8.150 nan 0.000 0.443 101 N N 0.388 118.960 118.700 -0.214 0.000 2.120 101 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 101 N C 1.633 177.014 175.510 -0.214 0.000 1.024 101 N CA 1.807 54.746 53.050 -0.186 0.000 0.852 101 N CB -0.390 37.985 38.487 -0.187 0.000 1.003 101 N HN 0.192 nan 8.380 nan 0.000 0.424 102 V N 0.431 120.127 119.914 -0.365 0.000 2.427 102 V HA -0.202 3.917 4.120 -0.000 0.000 0.248 102 V C 1.835 177.731 176.094 -0.330 0.000 1.051 102 V CA 1.293 63.280 62.300 -0.522 0.000 1.048 102 V CB -0.786 30.393 31.823 -1.072 0.000 0.666 102 V HN 0.247 nan 8.190 nan 0.000 0.456 103 Y N 0.739 120.931 120.300 -0.180 0.000 2.200 103 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 103 Y C 2.538 178.391 175.900 -0.078 0.000 1.137 103 Y CA 0.897 58.946 58.100 -0.084 0.000 1.163 103 Y CB -1.135 37.318 38.460 -0.011 0.000 0.988 103 Y HN 0.189 nan 8.280 nan 0.000 0.518 104 A N -0.106 122.750 122.820 0.059 0.000 1.902 104 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 104 A C 2.174 179.735 177.584 -0.037 0.000 1.181 104 A CA 1.629 53.661 52.037 -0.008 0.000 0.623 104 A CB -0.487 18.488 19.000 -0.041 0.000 0.818 104 A HN 0.399 nan 8.150 nan 0.000 0.443 105 Q N -0.593 119.168 119.800 -0.065 0.000 2.079 105 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 105 Q C 2.200 178.168 176.000 -0.054 0.000 0.974 105 Q CA 1.979 57.739 55.803 -0.071 0.000 0.840 105 Q CB -0.934 27.741 28.738 -0.103 0.000 0.898 105 Q HN 0.682 nan 8.270 nan 0.000 0.430 106 T N 2.092 116.616 114.554 -0.049 0.000 2.737 106 T HA -0.051 4.299 4.350 -0.000 0.000 0.265 106 T C 2.130 176.807 174.700 -0.038 0.000 1.038 106 T CA 0.765 62.843 62.100 -0.036 0.000 1.144 106 T CB -0.232 68.636 68.868 0.000 0.000 0.866 106 T HN 0.122 nan 8.240 nan 0.000 0.434 107 L N 0.691 121.917 121.223 0.005 0.000 2.093 107 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 107 L C 2.983 179.879 176.870 0.043 0.000 1.085 107 L CA 1.204 56.053 54.840 0.015 0.000 0.755 107 L CB -0.831 41.267 42.059 0.063 0.000 0.904 107 L HN 0.375 nan 8.230 nan 0.000 0.435 108 G N -1.106 107.697 108.800 0.005 0.000 2.422 108 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 108 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 108 G C 1.572 176.503 174.900 0.051 0.000 1.146 108 G CA 1.219 46.321 45.100 0.003 0.000 0.769 108 G HN 0.266 nan 8.290 nan 0.000 0.547 109 T N 1.028 115.590 114.554 0.013 0.000 2.857 109 T HA 0.048 4.398 4.350 -0.000 0.000 0.266 109 T C 2.375 177.081 174.700 0.009 0.000 1.048 109 T CA 0.564 62.669 62.100 0.007 0.000 1.139 109 T CB -0.059 68.796 68.868 -0.022 0.000 0.874 109 T HN 0.231 nan 8.240 nan 0.000 0.455 110 I N 0.218 120.772 120.570 -0.027 0.000 2.202 110 I HA -0.099 4.071 4.170 -0.000 0.000 0.242 110 I C 2.034 178.169 176.117 0.030 0.000 1.091 110 I CA 1.253 62.504 61.300 -0.082 0.000 1.368 110 I CB -0.329 37.478 38.000 -0.322 0.000 1.058 110 I HN 0.154 nan 8.210 nan 0.000 0.410 111 F N 1.190 121.127 119.950 -0.023 0.000 2.192 111 F HA -0.285 4.242 4.527 -0.000 0.000 0.301 111 F C 2.314 178.131 175.800 0.028 0.000 1.079 111 F CA 1.928 59.951 58.000 0.038 0.000 1.303 111 F CB -0.054 38.986 39.000 0.067 0.000 1.024 111 F HN 0.009 nan 8.300 nan 0.000 0.494 112 T N -1.461 113.227 114.554 0.223 0.000 3.044 112 T HA -0.016 4.334 4.350 -0.000 0.000 0.237 112 T C 1.540 176.271 174.700 0.051 0.000 1.001 112 T CA 0.747 62.931 62.100 0.140 0.000 1.160 112 T CB -0.050 68.896 68.868 0.130 0.000 0.889 112 T HN -0.023 nan 8.240 nan 0.000 0.442 113 E N 1.703 121.923 120.200 0.034 0.000 2.107 113 E HA 0.077 4.427 4.350 -0.000 0.000 0.191 113 E C 1.147 177.746 176.600 -0.002 0.000 0.982 113 E CA 0.831 57.237 56.400 0.011 0.000 0.809 113 E CB -0.095 29.608 29.700 0.005 0.000 0.756 113 E HN 0.563 nan 8.360 nan 0.000 0.459 114 Q N -0.959 118.834 119.800 -0.012 0.000 2.249 114 Q HA 0.473 4.813 4.340 -0.000 0.000 0.226 114 Q C 1.032 177.020 176.000 -0.020 0.000 0.983 114 Q CA 0.090 55.886 55.803 -0.011 0.000 0.930 114 Q CB 1.105 29.840 28.738 -0.005 0.000 1.193 114 Q HN 0.156 nan 8.270 nan 0.000 0.508 115 A N 1.216 124.032 122.820 -0.007 0.000 1.929 115 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 115 A C 0.740 178.305 177.584 -0.031 0.000 1.176 115 A CA 1.295 53.323 52.037 -0.016 0.000 0.628 115 A CB 0.173 19.171 19.000 -0.003 0.000 0.816 115 A HN 0.507 nan 8.150 nan 0.000 0.444 116 K N 0.654 121.049 120.400 -0.007 0.000 2.579 116 K HA 0.348 4.668 4.320 -0.000 0.000 0.250 116 K C -3.013 173.604 176.600 0.029 0.000 0.952 116 K CA -2.400 53.880 56.287 -0.012 0.000 0.857 116 K CB 1.719 34.227 32.500 0.014 0.000 1.123 116 K HN 0.035 nan 8.250 nan 0.000 0.433 117 P HA -0.109 nan 4.420 nan 0.000 0.270 117 P C -0.758 176.676 177.300 0.224 0.000 1.221 117 P CA -0.008 63.087 63.100 -0.007 0.000 0.788 117 P CB 0.315 31.867 31.700 -0.247 0.000 0.904 118 Y N 0.234 120.586 120.300 0.087 0.000 2.335 118 Y HA 0.088 4.638 4.550 -0.000 0.000 0.331 118 Y C 1.325 177.293 175.900 0.114 0.000 1.094 118 Y CA -0.332 57.827 58.100 0.098 0.000 1.253 118 Y CB 0.026 38.562 38.460 0.127 0.000 1.203 118 Y HN 0.379 nan 8.280 nan 0.000 0.508 119 E N 3.240 123.536 120.200 0.160 0.000 2.261 119 E HA 0.302 4.652 4.350 -0.000 0.000 0.308 119 E C -0.706 175.987 176.600 0.155 0.000 1.400 119 E CA -0.279 56.183 56.400 0.102 0.000 1.542 119 E CB -0.019 29.698 29.700 0.029 0.000 1.369 119 E HN 0.397 nan 8.360 nan 0.000 0.493 120 V N -2.187 117.869 119.914 0.237 0.000 3.130 120 V HA 0.597 4.717 4.120 -0.000 0.000 0.310 120 V C -0.668 175.539 176.094 0.188 0.000 1.158 120 V CA -1.002 61.433 62.300 0.224 0.000 1.029 120 V CB 2.514 34.500 31.823 0.273 0.000 1.057 120 V HN 0.188 nan 8.190 nan 0.000 0.436 121 E N 1.164 121.406 120.200 0.070 0.000 2.278 121 E HA 0.631 4.981 4.350 -0.000 0.000 0.272 121 E C -2.169 174.351 176.600 -0.134 0.000 0.890 121 E CA -0.649 55.760 56.400 0.014 0.000 0.770 121 E CB 2.225 31.945 29.700 0.033 0.000 1.212 121 E HN 0.664 nan 8.360 nan 0.000 0.415 122 L N 2.343 123.463 121.223 -0.171 0.000 2.342 122 L HA 0.532 4.872 4.340 -0.000 0.000 0.271 122 L C -0.810 175.911 176.870 -0.248 0.000 1.008 122 L CA -0.828 53.801 54.840 -0.352 0.000 0.818 122 L CB 1.743 43.548 42.059 -0.423 0.000 1.296 122 L HN 0.646 nan 8.230 nan 0.000 0.427 123 C N 3.035 122.142 119.300 -0.322 0.000 2.364 123 C HA 0.826 5.286 4.460 -0.000 0.000 0.324 123 C C -0.762 174.218 174.990 -0.016 0.000 1.234 123 C CA -0.505 58.462 59.018 -0.086 0.000 1.417 123 C CB 0.651 28.407 27.740 0.027 0.000 2.101 123 C HN 0.514 nan 8.230 nan 0.000 0.466 124 V N 6.041 126.057 119.914 0.170 0.000 2.384 124 V HA 0.809 4.929 4.120 -0.000 0.000 0.287 124 V C 0.561 176.894 176.094 0.398 0.000 1.020 124 V CA 0.029 62.513 62.300 0.307 0.000 0.850 124 V CB 1.281 33.301 31.823 0.327 0.000 0.987 124 V HN 1.144 nan 8.190 nan 0.000 0.436 125 A N 4.233 127.313 122.820 0.434 0.000 2.384 125 A HA 0.924 5.244 4.320 -0.000 0.000 0.312 125 A C -0.652 177.129 177.584 0.330 0.000 1.113 125 A CA -0.635 51.617 52.037 0.358 0.000 0.779 125 A CB 1.776 20.955 19.000 0.299 0.000 1.307 125 A HN 0.810 nan 8.150 nan 0.000 0.436 126 E N 0.455 120.800 120.200 0.242 0.000 2.290 126 E HA 0.550 4.900 4.350 -0.000 0.000 0.274 126 E C -1.192 175.479 176.600 0.118 0.000 0.889 126 E CA -0.687 55.831 56.400 0.197 0.000 0.760 126 E CB 2.037 31.868 29.700 0.218 0.000 1.206 126 E HN 0.838 nan 8.360 nan 0.000 0.419 127 V N 0.546 120.511 119.914 0.085 0.000 3.177 127 V HA 0.931 5.051 4.120 -0.000 0.000 0.319 127 V C 0.255 176.356 176.094 0.011 0.000 1.125 127 V CA -0.538 61.784 62.300 0.037 0.000 1.029 127 V CB 1.213 33.050 31.823 0.024 0.000 1.119 127 V HN 0.814 nan 8.190 nan 0.000 0.452 128 A N 0.034 122.863 122.820 0.015 0.000 2.406 128 A HA 0.485 4.805 4.320 -0.000 0.000 0.243 128 A C 0.085 177.677 177.584 0.013 0.000 1.082 128 A CA -0.022 52.040 52.037 0.042 0.000 0.786 128 A CB -0.626 18.402 19.000 0.048 0.000 1.029 128 A HN 1.066 nan 8.150 nan 0.000 0.495 129 H N -1.028 118.096 119.070 0.090 0.000 2.671 129 H HA 0.252 4.808 4.556 -0.000 0.000 0.372 129 H C -0.274 175.136 175.328 0.137 0.000 1.227 129 H CA 0.913 57.033 56.048 0.121 0.000 1.426 129 H CB 0.159 29.986 29.762 0.108 0.000 1.480 129 H HN 0.631 nan 8.280 nan 0.000 0.611 130 Y N 0.823 121.207 120.300 0.141 0.000 2.717 130 Y HA 0.117 4.667 4.550 -0.000 0.000 0.330 130 Y C 1.408 177.355 175.900 0.078 0.000 1.217 130 Y CA 1.232 59.382 58.100 0.084 0.000 1.506 130 Y CB -0.137 38.366 38.460 0.072 0.000 1.268 130 Y HN 0.894 nan 8.280 nan 0.000 0.561 131 G N 3.713 112.206 108.800 -0.513 0.000 2.148 131 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 131 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 131 G C -0.015 174.792 174.900 -0.155 0.000 0.981 131 G CA 0.319 45.166 45.100 -0.422 0.000 0.670 131 G HN 0.629 nan 8.290 nan 0.000 0.528 132 E N 0.063 120.224 120.200 -0.064 0.000 2.235 132 E HA 0.609 4.959 4.350 -0.000 0.000 0.265 132 E C -0.160 176.433 176.600 -0.012 0.000 0.940 132 E CA -0.202 56.193 56.400 -0.008 0.000 0.819 132 E CB 1.324 31.061 29.700 0.061 0.000 1.206 132 E HN 0.296 nan 8.360 nan 0.000 0.409 133 T N -0.032 114.519 114.554 -0.005 0.000 2.842 133 T HA 0.528 4.878 4.350 -0.000 0.000 0.308 133 T C -0.473 174.232 174.700 0.008 0.000 1.041 133 T CA -0.907 61.188 62.100 -0.008 0.000 0.964 133 T CB 0.718 69.575 68.868 -0.017 0.000 0.972 133 T HN 0.323 nan 8.240 nan 0.000 0.460 134 K N 2.536 122.944 120.400 0.013 0.000 2.525 134 K HA 0.434 4.754 4.320 -0.000 0.000 0.254 134 K C -0.620 175.987 176.600 0.011 0.000 0.934 134 K CA -0.831 55.469 56.287 0.022 0.000 0.802 134 K CB 2.040 34.570 32.500 0.050 0.000 1.295 134 K HN 0.510 nan 8.250 nan 0.000 0.433 135 R N 3.210 123.714 120.500 0.006 0.000 2.491 135 R HA 0.169 4.509 4.340 -0.000 0.000 0.283 135 R C -2.239 174.058 176.300 -0.004 0.000 1.072 135 R CA -1.480 54.619 56.100 -0.002 0.000 1.048 135 R CB 0.153 30.450 30.300 -0.005 0.000 0.983 135 R HN 0.383 nan 8.270 nan 0.000 0.450 136 P HA -0.069 nan 4.420 nan 0.000 0.266 136 P C -0.915 176.363 177.300 -0.035 0.000 1.195 136 P CA 0.457 63.552 63.100 -0.009 0.000 0.768 136 P CB 0.573 32.264 31.700 -0.015 0.000 0.838 137 E N 1.932 122.119 120.200 -0.023 0.000 2.183 137 E HA 0.505 4.855 4.350 -0.000 0.000 0.271 137 E C -0.979 175.526 176.600 -0.158 0.000 0.919 137 E CA -0.706 55.618 56.400 -0.127 0.000 0.781 137 E CB 1.283 30.968 29.700 -0.025 0.000 1.140 137 E HN 0.206 nan 8.360 nan 0.000 0.402 138 L N 3.076 124.077 121.223 -0.370 0.000 2.381 138 L HA 0.408 4.748 4.340 -0.000 0.000 0.274 138 L C -1.407 175.203 176.870 -0.432 0.000 0.988 138 L CA -0.494 54.204 54.840 -0.236 0.000 0.824 138 L CB 0.957 42.927 42.059 -0.148 0.000 1.263 138 L HN 0.479 nan 8.230 nan 0.000 0.410 139 Y N 1.935 122.246 120.300 0.018 0.000 2.446 139 Y HA 0.648 5.198 4.550 0.000 0.000 0.345 139 Y C -0.015 175.879 175.900 -0.010 0.000 0.984 139 Y CA -0.785 57.316 58.100 0.001 0.000 1.058 139 Y CB 1.961 40.437 38.460 0.026 0.000 1.220 139 Y HN 0.410 nan 8.280 nan 0.000 0.455 140 R N 3.493 124.056 120.500 0.105 0.000 2.343 140 R HA 0.669 5.009 4.340 -0.000 0.000 0.320 140 R C -1.977 174.339 176.300 0.027 0.000 0.956 140 R CA -0.667 55.451 56.100 0.031 0.000 0.836 140 R CB 0.561 30.853 30.300 -0.014 0.000 1.151 140 R HN 0.735 nan 8.270 nan 0.000 0.450 141 I N 3.659 124.227 120.570 -0.002 0.000 2.406 141 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 141 I C 0.521 176.610 176.117 -0.046 0.000 0.999 141 I CA -0.366 60.924 61.300 -0.017 0.000 1.124 141 I CB 2.052 40.060 38.000 0.013 0.000 1.289 141 I HN 0.632 nan 8.210 nan 0.000 0.441 142 T N 1.365 115.864 114.554 -0.091 0.000 2.936 142 T HA 0.330 4.680 4.350 -0.000 0.000 0.282 142 T C 1.227 175.847 174.700 -0.132 0.000 1.003 142 T CA -0.446 61.574 62.100 -0.134 0.000 1.005 142 T CB 0.634 69.321 68.868 -0.301 0.000 1.097 142 T HN 0.611 nan 8.240 nan 0.000 0.532 143 Y N 0.594 120.940 120.300 0.077 0.000 2.283 143 Y HA -0.144 4.406 4.550 -0.000 0.000 0.285 143 Y C 1.633 177.653 175.900 0.199 0.000 1.176 143 Y CA 1.577 59.785 58.100 0.180 0.000 1.229 143 Y CB -0.946 37.669 38.460 0.258 0.000 0.975 143 Y HN 0.678 nan 8.280 nan 0.000 0.537 144 D N -0.894 119.235 120.400 -0.451 0.000 2.349 144 D HA 0.173 4.813 4.640 -0.000 0.000 0.214 144 D C 1.705 177.749 176.300 -0.427 0.000 1.063 144 D CA 0.565 54.104 54.000 -0.767 0.000 0.847 144 D CB 0.138 40.160 40.800 -1.296 0.000 0.933 144 D HN 0.546 nan 8.370 nan 0.000 0.513 145 G N -0.052 108.599 108.800 -0.248 0.000 2.144 145 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 145 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 145 G C 0.063 174.868 174.900 -0.158 0.000 0.988 145 G CA 0.072 45.081 45.100 -0.152 0.000 0.659 145 G HN 0.355 nan 8.290 nan 0.000 0.522 146 S N 0.011 115.584 115.700 -0.212 0.000 2.545 146 S HA 0.643 5.113 4.470 -0.000 0.000 0.275 146 S C 0.162 174.698 174.600 -0.107 0.000 1.299 146 S CA -0.133 57.967 58.200 -0.168 0.000 1.048 146 S CB 1.753 64.828 63.200 -0.209 0.000 0.938 146 S HN 0.730 nan 8.310 nan 0.000 0.496 147 I N 2.422 122.954 120.570 -0.063 0.000 2.465 147 I HA 0.709 4.879 4.170 -0.000 0.000 0.291 147 I C -0.759 175.362 176.117 0.007 0.000 1.014 147 I CA -0.727 60.568 61.300 -0.008 0.000 1.093 147 I CB 1.139 39.144 38.000 0.009 0.000 1.267 147 I HN 0.669 nan 8.210 nan 0.000 0.431 148 A N 5.477 128.311 122.820 0.024 0.000 2.356 148 A HA 0.444 4.764 4.320 -0.000 0.000 0.310 148 A C -1.261 176.316 177.584 -0.012 0.000 1.075 148 A CA -0.587 51.443 52.037 -0.011 0.000 0.746 148 A CB 1.210 20.179 19.000 -0.053 0.000 1.221 148 A HN 0.694 nan 8.150 nan 0.000 0.443 149 D N 2.338 122.702 120.400 -0.061 0.000 2.380 149 D HA 0.244 4.884 4.640 -0.000 0.000 0.230 149 D C -0.500 175.645 176.300 -0.258 0.000 1.154 149 D CA 0.148 54.024 54.000 -0.207 0.000 0.859 149 D CB 0.641 41.350 40.800 -0.151 0.000 1.045 149 D HN 0.400 nan 8.370 nan 0.000 0.495 150 E N 4.415 124.427 120.200 -0.314 0.000 2.197 150 E HA 0.210 4.560 4.350 -0.000 0.000 0.281 150 E C -1.588 174.777 176.600 -0.392 0.000 0.995 150 E CA -1.743 54.452 56.400 -0.341 0.000 0.808 150 E CB 1.923 31.431 29.700 -0.319 0.000 1.093 150 E HN 0.376 nan 8.360 nan 0.000 0.394 151 P HA 0.042 nan 4.420 nan 0.000 0.234 151 P C 0.462 177.462 177.300 -0.501 0.000 1.175 151 P CA 0.969 63.760 63.100 -0.514 0.000 0.801 151 P CB 0.588 31.909 31.700 -0.633 0.000 0.891 152 H N -1.275 117.565 119.070 -0.383 0.000 2.326 152 H HA 0.279 4.835 4.556 -0.000 0.000 0.272 152 H C 0.418 175.553 175.328 -0.322 0.000 0.949 152 H CA -0.064 55.724 56.048 -0.432 0.000 1.175 152 H CB 0.323 29.615 29.762 -0.784 0.000 1.462 152 H HN 0.086 nan 8.280 nan 0.000 0.514 153 F N -1.056 118.775 119.950 -0.197 0.000 2.686 153 F HA 0.676 5.203 4.527 -0.000 0.000 0.311 153 F C -1.773 173.967 175.800 -0.099 0.000 1.128 153 F CA -1.486 56.431 58.000 -0.138 0.000 0.946 153 F CB 1.236 40.142 39.000 -0.156 0.000 1.336 153 F HN -0.309 nan 8.300 nan 0.000 0.457 154 V N 1.842 121.863 119.914 0.179 0.000 2.760 154 V HA 0.715 4.835 4.120 -0.000 0.000 0.309 154 V C -1.134 175.061 176.094 0.168 0.000 1.077 154 V CA -0.808 61.556 62.300 0.106 0.000 0.910 154 V CB 1.907 33.754 31.823 0.041 0.000 1.008 154 V HN 0.804 nan 8.190 nan 0.000 0.424 155 V N 5.662 125.663 119.914 0.146 0.000 2.531 155 V HA 0.638 4.758 4.120 -0.000 0.000 0.301 155 V C -0.343 175.789 176.094 0.062 0.000 1.034 155 V CA -0.342 62.022 62.300 0.107 0.000 0.865 155 V CB 1.760 33.652 31.823 0.116 0.000 0.995 155 V HN 0.888 nan 8.190 nan 0.000 0.424 156 M N 2.897 122.519 119.600 0.038 0.000 2.501 156 M HA 0.802 5.282 4.480 -0.000 0.000 0.293 156 M C 0.246 176.556 176.300 0.017 0.000 1.192 156 M CA -0.291 55.020 55.300 0.018 0.000 0.886 156 M CB 2.444 35.030 32.600 -0.024 0.000 1.710 156 M HN 0.941 nan 8.290 nan 0.000 0.457 157 G N 0.905 109.723 108.800 0.030 0.000 2.731 157 G HA2 0.309 4.269 3.960 -0.000 0.000 0.686 157 G HA3 0.309 4.269 3.960 -0.000 0.000 0.686 157 G C 0.115 175.039 174.900 0.039 0.000 1.395 157 G CA -0.139 44.983 45.100 0.037 0.000 0.870 157 G HN 1.661 nan 8.290 nan 0.000 0.591 158 G N -0.261 108.564 108.800 0.041 0.000 2.547 158 G HA2 0.274 4.234 3.960 -0.000 0.000 0.271 158 G HA3 0.274 4.234 3.960 -0.000 0.000 0.271 158 G C 0.701 175.621 174.900 0.034 0.000 1.209 158 G CA 1.321 46.442 45.100 0.035 0.000 0.959 158 G HN 2.859 nan 8.290 nan 0.000 0.563 159 T N -1.825 112.746 114.554 0.028 0.000 2.891 159 T HA 0.559 4.909 4.350 -0.000 0.000 0.315 159 T C 1.544 176.261 174.700 0.028 0.000 1.054 159 T CA 0.817 62.933 62.100 0.027 0.000 0.958 159 T CB 0.909 69.789 68.868 0.021 0.000 1.008 159 T HN 1.577 nan 8.240 nan 0.000 0.521 160 T N 0.981 115.556 114.554 0.036 0.000 2.812 160 T HA -0.093 4.257 4.350 -0.000 0.000 0.264 160 T C 1.520 176.243 174.700 0.038 0.000 1.042 160 T CA 0.759 62.883 62.100 0.040 0.000 1.140 160 T CB -0.390 68.509 68.868 0.052 0.000 0.870 160 T HN 0.520 nan 8.240 nan 0.000 0.445 161 E N 2.426 122.648 120.200 0.036 0.000 2.086 161 E HA -0.084 4.266 4.350 -0.000 0.000 0.200 161 E C -0.247 176.366 176.600 0.022 0.000 1.012 161 E CA 2.051 58.471 56.400 0.033 0.000 0.812 161 E CB -1.045 28.673 29.700 0.030 0.000 0.743 161 E HN 0.531 nan 8.360 nan 0.000 0.453 162 P HA -0.096 nan 4.420 nan 0.000 0.221 162 P C 1.165 178.458 177.300 -0.011 0.000 1.150 162 P CA 1.199 64.301 63.100 0.003 0.000 0.800 162 P CB 0.069 31.770 31.700 0.003 0.000 0.787 163 I N -0.116 120.448 120.570 -0.010 0.000 2.406 163 I HA -0.114 4.056 4.170 -0.000 0.000 0.249 163 I C 2.607 178.686 176.117 -0.064 0.000 1.122 163 I CA 1.131 62.412 61.300 -0.032 0.000 1.431 163 I CB -0.808 37.184 38.000 -0.014 0.000 1.087 163 I HN -0.113 nan 8.210 nan 0.000 0.424 164 A N 1.223 124.035 122.820 -0.014 0.000 1.898 164 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 164 A C 2.009 179.587 177.584 -0.010 0.000 1.181 164 A CA 1.991 54.043 52.037 0.026 0.000 0.620 164 A CB -0.945 18.131 19.000 0.127 0.000 0.819 164 A HN 0.469 nan 8.150 nan 0.000 0.442 165 N N 0.046 118.746 118.700 0.000 0.000 2.216 165 N HA 0.006 4.746 4.740 -0.000 0.000 0.183 165 N C 1.848 177.335 175.510 -0.038 0.000 1.017 165 N CA 0.902 53.953 53.050 0.002 0.000 0.861 165 N CB -0.214 38.280 38.487 0.011 0.000 0.986 165 N HN 0.477 nan 8.380 nan 0.000 0.428 166 A N 0.773 123.553 122.820 -0.065 0.000 2.015 166 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 166 A C 2.054 179.559 177.584 -0.131 0.000 1.163 166 A CA 0.913 52.903 52.037 -0.078 0.000 0.646 166 A CB -0.413 18.545 19.000 -0.069 0.000 0.806 166 A HN 0.189 nan 8.150 nan 0.000 0.448 167 L N -1.241 119.829 121.223 -0.254 0.000 2.127 167 L HA -0.068 4.272 4.340 -0.000 0.000 0.203 167 L C 2.451 179.119 176.870 -0.338 0.000 1.080 167 L CA 1.071 55.637 54.840 -0.456 0.000 0.768 167 L CB -0.317 41.103 42.059 -1.065 0.000 0.924 167 L HN 0.296 nan 8.230 nan 0.000 0.444 168 K N 0.038 120.325 120.400 -0.188 0.000 2.160 168 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 168 K C 1.647 178.295 176.600 0.080 0.000 1.047 168 K CA 1.524 57.866 56.287 0.093 0.000 0.930 168 K CB 0.038 32.623 32.500 0.142 0.000 0.720 168 K HN 0.366 nan 8.250 nan 0.000 0.450 169 E N -0.816 119.397 120.200 0.022 0.000 2.460 169 E HA -0.003 4.347 4.350 -0.000 0.000 0.200 169 E C 0.886 177.492 176.600 0.011 0.000 1.011 169 E CA 0.309 56.724 56.400 0.024 0.000 0.912 169 E CB 0.724 30.430 29.700 0.010 0.000 0.953 169 E HN 0.201 nan 8.360 nan 0.000 0.494 170 S N -0.411 115.286 115.700 -0.005 0.000 2.568 170 S HA 0.095 4.565 4.470 -0.000 0.000 0.232 170 S C -0.074 174.521 174.600 -0.008 0.000 0.975 170 S CA -0.601 57.586 58.200 -0.021 0.000 0.949 170 S CB -0.175 62.997 63.200 -0.046 0.000 0.829 170 S HN 0.137 nan 8.310 nan 0.000 0.479 171 Y N 2.774 123.022 120.300 -0.087 0.000 2.336 171 Y HA 0.594 5.144 4.550 -0.000 0.000 0.335 171 Y C 0.065 175.928 175.900 -0.062 0.000 1.046 171 Y CA -0.922 57.136 58.100 -0.071 0.000 1.198 171 Y CB 0.668 39.113 38.460 -0.025 0.000 1.182 171 Y HN 0.356 nan 8.280 nan 0.000 0.502 172 A N 5.729 128.120 122.820 -0.716 0.000 2.331 172 A HA 0.392 4.712 4.320 -0.000 0.000 0.320 172 A C 0.756 177.881 177.584 -0.765 0.000 1.138 172 A CA -0.643 51.086 52.037 -0.515 0.000 0.790 172 A CB 0.848 19.667 19.000 -0.301 0.000 1.206 172 A HN 0.854 nan 8.150 nan 0.000 0.470 173 E N 1.256 121.229 120.200 -0.379 0.000 2.077 173 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 173 E C 0.014 176.559 176.600 -0.091 0.000 0.989 173 E CA 1.231 57.529 56.400 -0.170 0.000 0.800 173 E CB 0.168 29.860 29.700 -0.013 0.000 0.746 173 E HN 0.652 nan 8.360 nan 0.000 0.452 174 N N -0.172 118.475 118.700 -0.088 0.000 2.467 174 N HA 0.194 4.934 4.740 -0.000 0.000 0.278 174 N C -1.043 174.456 175.510 -0.020 0.000 1.306 174 N CA -0.036 52.994 53.050 -0.033 0.000 0.905 174 N CB 0.827 39.301 38.487 -0.022 0.000 1.236 174 N HN 0.015 nan 8.380 nan 0.000 0.509 175 A N 0.445 123.231 122.820 -0.056 0.000 2.540 175 A HA 0.286 4.606 4.320 -0.000 0.000 0.239 175 A C 1.146 178.781 177.584 0.086 0.000 1.061 175 A CA -0.098 51.917 52.037 -0.036 0.000 0.758 175 A CB 0.030 18.962 19.000 -0.115 0.000 0.991 175 A HN 0.411 nan 8.150 nan 0.000 0.502 176 S N 1.970 117.702 115.700 0.054 0.000 2.617 176 S HA 0.157 4.627 4.470 -0.000 0.000 0.255 176 S C 1.185 175.807 174.600 0.037 0.000 1.318 176 S CA 0.286 58.547 58.200 0.103 0.000 0.978 176 S CB 0.143 63.365 63.200 0.037 0.000 0.961 176 S HN 1.214 nan 8.310 nan 0.000 0.582 177 L N 1.144 122.362 121.223 -0.007 0.000 1.994 177 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 177 L C 2.636 179.371 176.870 -0.225 0.000 1.071 177 L CA 2.587 57.252 54.840 -0.293 0.000 0.745 177 L CB -1.846 40.121 42.059 -0.154 0.000 0.892 177 L HN 0.967 nan 8.230 nan 0.000 0.431 178 T N -0.657 113.830 114.554 -0.111 0.000 2.720 178 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 178 T C 1.619 176.266 174.700 -0.090 0.000 1.037 178 T CA 1.627 63.674 62.100 -0.087 0.000 1.144 178 T CB -0.415 68.422 68.868 -0.051 0.000 0.864 178 T HN 0.452 nan 8.240 nan 0.000 0.444 179 D N 1.114 121.464 120.400 -0.083 0.000 2.123 179 D HA 0.013 4.653 4.640 -0.000 0.000 0.200 179 D C 2.478 178.717 176.300 -0.102 0.000 0.976 179 D CA 1.167 55.119 54.000 -0.080 0.000 0.831 179 D CB -0.121 40.639 40.800 -0.067 0.000 0.974 179 D HN 0.403 nan 8.370 nan 0.000 0.469 180 A N 1.129 123.869 122.820 -0.134 0.000 1.933 180 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 180 A C 2.139 179.640 177.584 -0.138 0.000 1.175 180 A CA 0.803 52.753 52.037 -0.145 0.000 0.628 180 A CB -0.557 18.319 19.000 -0.207 0.000 0.814 180 A HN 0.190 nan 8.150 nan 0.000 0.444 181 L N -0.064 121.062 121.223 -0.162 0.000 2.017 181 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 181 L C 2.446 179.268 176.870 -0.080 0.000 1.073 181 L CA 1.963 56.730 54.840 -0.122 0.000 0.745 181 L CB -0.627 41.358 42.059 -0.123 0.000 0.894 181 L HN 0.349 nan 8.230 nan 0.000 0.432 182 R N -0.604 119.852 120.500 -0.075 0.000 2.081 182 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 182 R C 2.300 178.567 176.300 -0.055 0.000 1.131 182 R CA 1.816 57.882 56.100 -0.057 0.000 0.960 182 R CB -0.499 29.769 30.300 -0.053 0.000 0.856 182 R HN 0.402 nan 8.270 nan 0.000 0.436 183 I N 0.474 121.006 120.570 -0.064 0.000 2.361 183 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 183 I C 2.493 178.575 176.117 -0.058 0.000 1.133 183 I CA 1.202 62.464 61.300 -0.062 0.000 1.413 183 I CB -0.277 37.680 38.000 -0.072 0.000 1.073 183 I HN 0.214 nan 8.210 nan 0.000 0.424 184 A N 0.170 122.959 122.820 -0.052 0.000 1.898 184 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 184 A C 2.371 179.934 177.584 -0.035 0.000 1.183 184 A CA 1.022 53.035 52.037 -0.042 0.000 0.622 184 A CB -0.739 18.243 19.000 -0.030 0.000 0.824 184 A HN 0.191 nan 8.150 nan 0.000 0.444 185 V N 0.143 120.037 119.914 -0.034 0.000 2.407 185 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 185 V C 3.011 179.090 176.094 -0.026 0.000 1.055 185 V CA 1.845 64.130 62.300 -0.025 0.000 1.049 185 V CB -1.185 30.623 31.823 -0.025 0.000 0.662 185 V HN 0.585 nan 8.190 nan 0.000 0.455 186 A N 0.026 122.826 122.820 -0.033 0.000 1.930 186 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 186 A C 2.402 179.965 177.584 -0.036 0.000 1.175 186 A CA 1.897 53.914 52.037 -0.033 0.000 0.627 186 A CB -0.647 18.330 19.000 -0.037 0.000 0.815 186 A HN 0.558 nan 8.150 nan 0.000 0.443 187 A N -0.442 122.350 122.820 -0.047 0.000 1.969 187 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 187 A C 2.088 179.650 177.584 -0.037 0.000 1.169 187 A CA 1.337 53.341 52.037 -0.056 0.000 0.635 187 A CB -0.462 18.484 19.000 -0.090 0.000 0.810 187 A HN 0.462 nan 8.150 nan 0.000 0.445 188 L N -1.495 119.713 121.223 -0.024 0.000 2.240 188 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 188 L C 2.578 179.444 176.870 -0.007 0.000 1.106 188 L CA 1.012 55.846 54.840 -0.010 0.000 0.793 188 L CB -0.251 41.807 42.059 -0.001 0.000 0.927 188 L HN 0.293 nan 8.230 nan 0.000 0.446 189 R N 0.717 121.210 120.500 -0.011 0.000 2.189 189 R HA -0.040 4.300 4.340 -0.000 0.000 0.218 189 R C 2.040 178.335 176.300 -0.009 0.000 1.074 189 R CA 1.210 57.304 56.100 -0.009 0.000 0.991 189 R CB -0.305 29.988 30.300 -0.012 0.000 0.883 189 R HN 0.308 nan 8.270 nan 0.000 0.457 190 A N -0.218 122.594 122.820 -0.013 0.000 1.825 190 A HA 0.152 4.472 4.320 -0.000 0.000 0.214 190 A C 1.443 179.023 177.584 -0.006 0.000 1.206 190 A CA 1.254 53.284 52.037 -0.012 0.000 0.609 190 A CB -1.389 17.599 19.000 -0.019 0.000 0.851 190 A HN 0.461 nan 8.150 nan 0.000 0.445 204 G N 1.046 109.845 108.800 -0.001 0.000 2.583 204 G HA2 0.500 4.460 3.960 -0.000 0.000 0.280 204 G HA3 0.500 4.460 3.960 -0.000 0.000 0.280 204 G C 0.947 175.848 174.900 0.002 0.000 1.376 204 G CA -0.329 44.770 45.100 -0.001 0.000 1.043 204 G HN 0.259 nan 8.290 nan 0.000 0.538 205 V N 0.845 120.760 119.914 0.001 0.000 2.469 205 V HA -0.205 3.915 4.120 -0.000 0.000 0.251 205 V C 3.221 179.319 176.094 0.008 0.000 1.064 205 V CA 2.534 64.836 62.300 0.004 0.000 1.066 205 V CB -0.874 30.950 31.823 0.002 0.000 0.667 205 V HN 0.769 nan 8.190 nan 0.000 0.461 206 A N 0.238 123.062 122.820 0.006 0.000 2.015 206 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 206 A C 2.192 179.782 177.584 0.010 0.000 1.163 206 A CA 1.758 53.799 52.037 0.007 0.000 0.646 206 A CB -0.331 18.671 19.000 0.004 0.000 0.806 206 A HN 0.705 nan 8.150 nan 0.000 0.448 207 S N -1.591 114.115 115.700 0.011 0.000 2.602 207 S HA 0.625 5.095 4.470 -0.000 0.000 0.240 207 S C -0.112 174.500 174.600 0.021 0.000 0.992 207 S CA -0.523 57.686 58.200 0.014 0.000 0.971 207 S CB -0.332 62.874 63.200 0.011 0.000 0.855 207 S HN 0.241 nan 8.310 nan 0.000 0.481 208 L N 1.047 122.283 121.223 0.023 0.000 2.401 208 L HA 0.592 4.932 4.340 -0.000 0.000 0.266 208 L C -0.614 176.279 176.870 0.039 0.000 0.991 208 L CA -0.455 54.402 54.840 0.030 0.000 0.818 208 L CB 2.498 44.570 42.059 0.021 0.000 1.321 208 L HN 0.199 nan 8.230 nan 0.000 0.413 209 E N 2.029 122.261 120.200 0.054 0.000 2.145 209 E HA 0.594 4.944 4.350 -0.000 0.000 0.270 209 E C -1.707 174.938 176.600 0.076 0.000 0.906 209 E CA -0.502 55.941 56.400 0.071 0.000 0.761 209 E CB 2.206 31.962 29.700 0.092 0.000 1.116 209 E HN 0.272 nan 8.360 nan 0.000 0.408 210 V N 2.320 122.271 119.914 0.063 0.000 2.709 210 V HA 0.859 4.979 4.120 -0.000 0.000 0.308 210 V C -0.679 175.435 176.094 0.033 0.000 1.062 210 V CA -0.553 61.781 62.300 0.057 0.000 0.901 210 V CB 1.684 33.517 31.823 0.017 0.000 1.003 210 V HN 0.797 nan 8.190 nan 0.000 0.425 211 A N 3.388 126.240 122.820 0.054 0.000 2.604 211 A HA 0.934 5.254 4.320 -0.000 0.000 0.295 211 A C -1.148 176.458 177.584 0.036 0.000 1.067 211 A CA -0.383 51.608 52.037 -0.078 0.000 0.683 211 A CB 2.053 20.874 19.000 -0.298 0.000 1.281 211 A HN 1.656 nan 8.150 nan 0.000 0.407 212 V N -1.133 118.725 119.914 -0.094 0.000 3.001 212 V HA 0.797 4.917 4.120 -0.000 0.000 0.314 212 V C -0.598 175.536 176.094 0.066 0.000 1.099 212 V CA -0.887 61.447 62.300 0.057 0.000 0.989 212 V CB 1.791 33.685 31.823 0.118 0.000 1.040 212 V HN 0.793 nan 8.190 nan 0.000 0.434 213 L N 2.509 123.841 121.223 0.182 0.000 2.321 213 L HA 0.434 4.774 4.340 -0.000 0.000 0.272 213 L C -0.427 176.517 176.870 0.123 0.000 1.050 213 L CA -0.191 54.776 54.840 0.213 0.000 0.893 213 L CB 0.777 42.992 42.059 0.259 0.000 1.272 213 L HN 0.812 nan 8.230 nan 0.000 0.435 214 D N 2.613 123.076 120.400 0.105 0.000 2.352 214 D HA 0.168 4.808 4.640 -0.000 0.000 0.245 214 D C 1.025 177.361 176.300 0.060 0.000 1.224 214 D CA -0.076 53.969 54.000 0.076 0.000 0.879 214 D CB 1.780 42.630 40.800 0.083 0.000 1.057 214 D HN 0.524 nan 8.370 nan 0.000 0.491 215 A N 4.157 126.987 122.820 0.016 0.000 2.225 215 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 215 A C 1.795 179.450 177.584 0.119 0.000 1.164 215 A CA 0.802 52.863 52.037 0.041 0.000 0.710 215 A CB -0.385 18.605 19.000 -0.018 0.000 0.780 215 A HN 0.590 nan 8.150 nan 0.000 0.473 216 N N -0.596 118.177 118.700 0.123 0.000 2.336 216 N HA 0.016 4.756 4.740 -0.000 0.000 0.189 216 N C 0.334 175.967 175.510 0.204 0.000 1.113 216 N CA -0.037 53.144 53.050 0.219 0.000 0.858 216 N CB 0.091 38.664 38.487 0.142 0.000 0.970 216 N HN 0.120 nan 8.380 nan 0.000 0.471 217 R N 0.643 121.208 120.500 0.108 0.000 2.441 217 R HA 0.175 4.515 4.340 -0.000 0.000 0.284 217 R C -1.620 174.618 176.300 -0.104 0.000 1.070 217 R CA -1.620 54.477 56.100 -0.005 0.000 1.047 217 R CB 0.535 30.849 30.300 0.025 0.000 1.016 217 R HN 0.139 nan 8.270 nan 0.000 0.477 218 P HA -0.075 nan 4.420 nan 0.000 0.216 218 P C 0.866 178.098 177.300 -0.113 0.000 1.153 218 P CA 1.377 64.210 63.100 -0.444 0.000 0.848 218 P CB 0.386 31.840 31.700 -0.411 0.000 0.787 219 R N -1.891 118.577 120.500 -0.055 0.000 2.610 219 R HA 0.222 4.562 4.340 -0.000 0.000 0.171 219 R C 0.279 176.585 176.300 0.010 0.000 0.892 219 R CA -0.071 56.032 56.100 0.005 0.000 1.086 219 R CB 0.536 30.832 30.300 -0.006 0.000 1.320 219 R HN -0.101 nan 8.270 nan 0.000 0.582 220 R N 0.761 121.264 120.500 0.006 0.000 2.196 220 R HA 0.317 4.656 4.340 -0.000 0.000 0.340 220 R C 0.274 176.622 176.300 0.081 0.000 1.043 220 R CA 0.217 56.340 56.100 0.039 0.000 0.883 220 R CB 1.682 32.005 30.300 0.038 0.000 1.078 220 R HN 0.337 nan 8.270 nan 0.000 0.462 221 A N 4.454 127.344 122.820 0.118 0.000 1.975 221 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 221 A C 0.522 178.224 177.584 0.196 0.000 1.170 221 A CA 0.267 52.388 52.037 0.140 0.000 0.656 221 A CB -0.003 19.079 19.000 0.136 0.000 0.821 221 A HN 0.644 nan 8.150 nan 0.000 0.449 222 F N 1.456 121.469 119.950 0.104 0.000 2.543 222 F HA 0.377 4.904 4.527 0.000 0.000 0.375 222 F C 0.724 176.586 175.800 0.102 0.000 1.075 222 F CA 0.308 58.387 58.000 0.131 0.000 1.225 222 F CB 0.271 39.344 39.000 0.122 0.000 1.099 222 F HN 0.061 nan 8.300 nan 0.000 0.561 223 R N 6.117 126.386 120.500 -0.386 0.000 2.533 223 R HA 0.358 4.698 4.340 -0.000 0.000 0.288 223 R C -0.945 175.120 176.300 -0.391 0.000 1.039 223 R CA -0.956 55.009 56.100 -0.226 0.000 0.909 223 R CB 1.667 31.919 30.300 -0.080 0.000 1.195 223 R HN 0.720 nan 8.270 nan 0.000 0.438 224 R N 3.614 123.992 120.500 -0.204 0.000 2.297 224 R HA 0.394 4.734 4.340 -0.000 0.000 0.308 224 R C -0.191 176.074 176.300 -0.059 0.000 1.029 224 R CA -0.283 55.741 56.100 -0.126 0.000 0.929 224 R CB 0.987 31.299 30.300 0.020 0.000 1.046 224 R HN 0.444 nan 8.270 nan 0.000 0.461 225 I N 3.464 124.005 120.570 -0.049 0.000 2.337 225 I HA 0.176 4.346 4.170 -0.000 0.000 0.285 225 I C 0.335 176.448 176.117 -0.007 0.000 1.041 225 I CA -0.276 61.008 61.300 -0.026 0.000 1.199 225 I CB 1.261 39.239 38.000 -0.036 0.000 1.370 225 I HN 0.669 nan 8.210 nan 0.000 0.470 226 T N 1.332 115.887 114.554 0.003 0.000 2.910 226 T HA 0.814 5.164 4.350 -0.000 0.000 0.287 226 T C 0.754 175.459 174.700 0.008 0.000 1.050 226 T CA -0.092 62.015 62.100 0.011 0.000 1.011 226 T CB 1.731 70.612 68.868 0.022 0.000 1.195 226 T HN 0.783 nan 8.240 nan 0.000 0.540 227 G N 1.661 110.467 108.800 0.009 0.000 2.652 227 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.318 227 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.318 227 G C 1.337 176.238 174.900 0.003 0.000 1.295 227 G CA 2.166 47.270 45.100 0.007 0.000 0.999 227 G HN 1.967 nan 8.290 nan 0.000 0.548 228 S N 0.231 115.932 115.700 0.003 0.000 2.399 228 S HA 0.123 4.593 4.470 -0.000 0.000 0.231 228 S C 2.637 177.236 174.600 -0.002 0.000 1.022 228 S CA 2.273 60.473 58.200 0.000 0.000 0.983 228 S CB -0.620 62.580 63.200 0.001 0.000 0.803 228 S HN 1.945 nan 8.310 nan 0.000 0.480 229 A N 1.374 124.193 122.820 -0.001 0.000 1.969 229 A HA 0.185 4.505 4.320 -0.000 0.000 0.218 229 A C 2.147 179.726 177.584 -0.010 0.000 1.169 229 A CA 1.252 53.287 52.037 -0.004 0.000 0.635 229 A CB -0.618 18.381 19.000 -0.003 0.000 0.810 229 A HN 0.485 nan 8.150 nan 0.000 0.445 230 L N -0.949 120.269 121.223 -0.009 0.000 2.179 230 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 230 L C 2.239 179.100 176.870 -0.014 0.000 1.096 230 L CA 1.615 56.447 54.840 -0.013 0.000 0.779 230 L CB -0.549 41.505 42.059 -0.008 0.000 0.922 230 L HN 0.290 nan 8.230 nan 0.000 0.443 231 Q N 0.053 119.847 119.800 -0.009 0.000 2.096 231 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 231 Q C 2.299 178.292 176.000 -0.012 0.000 0.982 231 Q CA 1.835 57.632 55.803 -0.009 0.000 0.850 231 Q CB -0.585 28.150 28.738 -0.006 0.000 0.901 231 Q HN 0.656 nan 8.270 nan 0.000 0.422 232 A N 0.561 123.374 122.820 -0.012 0.000 1.908 232 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 232 A C 1.850 179.423 177.584 -0.019 0.000 1.181 232 A CA 1.254 53.283 52.037 -0.013 0.000 0.627 232 A CB -0.347 18.647 19.000 -0.011 0.000 0.818 232 A HN 0.286 nan 8.150 nan 0.000 0.445 233 L N -0.772 120.436 121.223 -0.025 0.000 2.554 233 L HA 0.251 4.591 4.340 -0.000 0.000 0.226 233 L C 1.068 177.915 176.870 -0.038 0.000 1.137 233 L CA 0.505 55.323 54.840 -0.036 0.000 0.863 233 L CB -1.653 40.377 42.059 -0.049 0.000 0.985 233 L HN 0.291 nan 8.230 nan 0.000 0.451 234 L N 0.000 121.205 121.223 -0.030 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 234 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502