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 1yfl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLGAIAYTGN KQSLLPELKS HFPKYNRFVD LFCGGLSVSL NVNGPVLAND DATA SEQUENCE IQEPIIEMYK RLINVSWDDV LKVIKQYKLS KTSKEEFLKL REDYNKTRDP DATA SEQUENCE LLLYVLHFHG FSNMIRINDK GNFTTPFGKR TINKNSEKRF NHFKQNCDKI DATA SEQUENCE IFSSLHFKDV KILDGDFVYV DPPYLITVAD YNKFWSEDEE KDLLNLLDSL DATA SEQUENCE NDRGIKFGLS NVLEHHGKEN TLLKEWSKKY NVKHLNXXXX XXXXXXXXXN DATA SEQUENCE GTDEVYIFN 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 0.000 176.186 176.300 -0.189 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.112 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 L N 1.189 122.154 121.223 -0.431 0.000 2.436 2 L HA 0.760 5.100 4.340 -0.000 0.000 0.265 2 L C 1.162 177.922 176.870 -0.183 0.000 1.168 2 L CA 0.590 55.241 54.840 -0.315 0.000 0.815 2 L CB 0.906 42.739 42.059 -0.378 0.000 1.109 2 L HN 0.379 nan 8.230 nan 0.000 0.462 3 G N 0.680 109.453 108.800 -0.044 0.000 2.437 3 G HA2 0.489 4.449 3.960 -0.000 0.000 0.319 3 G HA3 0.489 4.449 3.960 -0.000 0.000 0.319 3 G C 0.573 175.511 174.900 0.063 0.000 1.158 3 G CA -0.003 45.112 45.100 0.024 0.000 0.899 3 G HN 0.923 nan 8.290 nan 0.000 0.502 4 A N 0.757 123.620 122.820 0.071 0.000 1.972 4 A HA 0.188 4.507 4.320 -0.000 0.000 0.219 4 A C 1.162 178.791 177.584 0.075 0.000 1.169 4 A CA 1.594 53.671 52.037 0.068 0.000 0.635 4 A CB -0.700 18.233 19.000 -0.111 0.000 0.810 4 A HN 1.180 nan 8.150 nan 0.000 0.446 5 I N -5.917 114.688 120.570 0.057 0.000 2.827 5 I HA 0.719 4.889 4.170 -0.000 0.000 0.298 5 I C -0.127 176.096 176.117 0.178 0.000 1.235 5 I CA -1.232 60.093 61.300 0.041 0.000 1.021 5 I CB 1.805 39.642 38.000 -0.271 0.000 1.259 5 I HN 0.056 nan 8.210 nan 0.000 0.427 6 A N 3.931 126.907 122.820 0.260 0.000 2.565 6 A HA 0.381 4.701 4.320 -0.000 0.000 0.237 6 A C -1.130 176.627 177.584 0.289 0.000 1.053 6 A CA 0.825 52.986 52.037 0.208 0.000 0.755 6 A CB -0.184 18.895 19.000 0.132 0.000 0.980 6 A HN 0.807 nan 8.150 nan 0.000 0.506 7 Y N 0.451 120.798 120.300 0.078 0.000 2.482 7 Y HA 0.331 4.881 4.550 -0.000 0.000 0.334 7 Y C 0.186 176.134 175.900 0.080 0.000 1.091 7 Y CA -0.263 57.892 58.100 0.092 0.000 1.027 7 Y CB 1.680 40.201 38.460 0.102 0.000 1.306 7 Y HN 0.666 nan 8.280 nan 0.000 0.446 8 T N 4.380 118.803 114.554 -0.218 0.000 2.817 8 T HA 0.403 4.753 4.350 -0.000 0.000 0.295 8 T C 0.911 175.646 174.700 0.058 0.000 0.958 8 T CA 1.720 63.735 62.100 -0.142 0.000 1.157 8 T CB 0.088 68.772 68.868 -0.307 0.000 0.898 8 T HN 1.200 nan 8.240 nan 0.000 0.536 9 G N 4.112 112.955 108.800 0.072 0.000 2.213 9 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.236 9 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.236 9 G C 0.260 175.230 174.900 0.117 0.000 0.991 9 G CA -0.066 45.075 45.100 0.068 0.000 0.629 9 G HN 1.028 nan 8.290 nan 0.000 0.517 10 N N 0.036 118.856 118.700 0.201 0.000 2.206 10 N HA 0.224 4.964 4.740 -0.000 0.000 0.226 10 N C 0.801 176.376 175.510 0.109 0.000 1.272 10 N CA 0.982 54.133 53.050 0.169 0.000 0.863 10 N CB 0.421 39.008 38.487 0.167 0.000 1.092 10 N HN 0.135 nan 8.380 nan 0.000 0.440 11 K N 0.083 120.543 120.400 0.100 0.000 2.447 11 K HA 0.098 4.418 4.320 -0.000 0.000 0.205 11 K C 1.069 177.701 176.600 0.054 0.000 1.059 11 K CA 0.052 56.392 56.287 0.088 0.000 1.065 11 K CB -0.042 32.536 32.500 0.130 0.000 0.885 11 K HN 0.643 nan 8.250 nan 0.000 0.545 12 Q N 0.729 120.555 119.800 0.044 0.000 2.167 12 Q HA -0.322 4.018 4.340 -0.000 0.000 0.218 12 Q C 1.893 177.898 176.000 0.008 0.000 1.033 12 Q CA 3.077 58.890 55.803 0.016 0.000 0.918 12 Q CB -0.510 28.232 28.738 0.007 0.000 1.019 12 Q HN 0.411 nan 8.270 nan 0.000 0.417 13 S N 0.385 116.092 115.700 0.013 0.000 2.355 13 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 13 S C 1.836 176.434 174.600 -0.003 0.000 1.031 13 S CA 1.299 59.502 58.200 0.005 0.000 0.993 13 S CB -0.407 62.800 63.200 0.011 0.000 0.859 13 S HN 0.262 nan 8.310 nan 0.000 0.453 14 L N 2.404 123.627 121.223 0.001 0.000 2.465 14 L HA 0.205 4.544 4.340 -0.000 0.000 0.224 14 L C 3.052 179.879 176.870 -0.071 0.000 1.145 14 L CA 1.036 55.861 54.840 -0.025 0.000 0.834 14 L CB -1.529 40.524 42.059 -0.009 0.000 0.944 14 L HN 0.400 nan 8.230 nan 0.000 0.451 15 L N -0.834 120.362 121.223 -0.046 0.000 1.997 15 L HA -0.143 4.197 4.340 -0.000 0.000 0.216 15 L C 0.730 177.540 176.870 -0.100 0.000 1.074 15 L CA 2.753 57.556 54.840 -0.062 0.000 0.763 15 L CB -2.819 39.242 42.059 0.002 0.000 0.890 15 L HN 0.270 nan 8.230 nan 0.000 0.434 16 P HA -0.218 nan 4.420 nan 0.000 0.211 16 P C 1.642 178.869 177.300 -0.122 0.000 1.181 16 P CA 1.644 64.701 63.100 -0.070 0.000 0.929 16 P CB -0.064 31.609 31.700 -0.044 0.000 0.789 17 E N -0.685 119.452 120.200 -0.105 0.000 2.267 17 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 17 E C 1.825 178.321 176.600 -0.174 0.000 0.998 17 E CA 1.056 57.394 56.400 -0.104 0.000 0.830 17 E CB -1.128 28.549 29.700 -0.039 0.000 0.751 17 E HN 0.164 nan 8.360 nan 0.000 0.491 18 L N -0.406 120.633 121.223 -0.307 0.000 2.270 18 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 18 L C 2.135 178.378 176.870 -1.044 0.000 1.104 18 L CA 0.788 55.248 54.840 -0.634 0.000 0.804 18 L CB -0.086 41.576 42.059 -0.662 0.000 0.937 18 L HN 0.076 nan 8.230 nan 0.000 0.450 19 K N -0.213 119.758 120.400 -0.714 0.000 2.167 19 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 19 K C 2.119 178.489 176.600 -0.382 0.000 1.052 19 K CA 1.311 57.239 56.287 -0.598 0.000 0.956 19 K CB -0.065 32.439 32.500 0.007 0.000 0.735 19 K HN 0.263 nan 8.250 nan 0.000 0.451 20 S N 0.682 116.161 115.700 -0.368 0.000 2.520 20 S HA -0.182 4.288 4.470 -0.000 0.000 0.249 20 S C 1.239 175.477 174.600 -0.604 0.000 0.983 20 S CA 1.044 58.994 58.200 -0.416 0.000 0.958 20 S CB -0.425 62.497 63.200 -0.464 0.000 0.750 20 S HN 0.342 nan 8.310 nan 0.000 0.527 21 H N -1.238 117.643 119.070 -0.316 0.000 3.046 21 H HA 0.347 4.903 4.556 -0.000 0.000 0.262 21 H C -0.453 174.741 175.328 -0.224 0.000 1.044 21 H CA -0.630 55.228 56.048 -0.317 0.000 1.209 21 H CB -0.030 29.485 29.762 -0.410 0.000 1.507 21 H HN 0.370 nan 8.280 nan 0.000 0.507 22 F N 3.634 123.546 119.950 -0.062 0.000 2.608 22 F HA 0.117 4.644 4.527 -0.000 0.000 0.380 22 F C -1.372 174.282 175.800 -0.244 0.000 1.083 22 F CA -2.038 55.836 58.000 -0.211 0.000 1.266 22 F CB 0.022 39.032 39.000 0.017 0.000 1.076 22 F HN 0.084 nan 8.300 nan 0.000 0.574 23 P HA 0.262 nan 4.420 nan 0.000 0.302 23 P C -0.935 176.365 177.300 -0.000 0.000 1.307 23 P CA -0.693 62.324 63.100 -0.140 0.000 0.754 23 P CB 0.638 32.202 31.700 -0.227 0.000 1.298 24 K N -0.381 120.020 120.400 0.002 0.000 2.143 24 K HA 0.451 4.771 4.320 -0.000 0.000 0.272 24 K C -0.984 175.657 176.600 0.070 0.000 1.001 24 K CA -0.459 55.813 56.287 -0.025 0.000 0.915 24 K CB -0.267 32.191 32.500 -0.071 0.000 1.047 24 K HN 0.546 nan 8.250 nan 0.000 0.458 25 Y N -0.025 120.283 120.300 0.013 0.000 2.588 25 Y HA 0.500 5.050 4.550 -0.000 0.000 0.343 25 Y C 0.271 176.196 175.900 0.041 0.000 1.065 25 Y CA -0.963 57.162 58.100 0.043 0.000 1.038 25 Y CB 1.148 39.657 38.460 0.082 0.000 1.297 25 Y HN 0.450 nan 8.280 nan 0.000 0.467 26 N N 0.766 119.572 118.700 0.177 0.000 2.392 26 N HA 0.098 4.838 4.740 -0.000 0.000 0.177 26 N C -0.422 175.208 175.510 0.199 0.000 1.066 26 N CA 0.289 53.398 53.050 0.100 0.000 0.895 26 N CB 0.518 39.045 38.487 0.068 0.000 0.988 26 N HN 0.722 nan 8.380 nan 0.000 0.457 27 R N -0.142 120.567 120.500 0.349 0.000 2.566 27 R HA 0.227 4.567 4.340 -0.000 0.000 0.271 27 R C -1.957 174.488 176.300 0.242 0.000 1.071 27 R CA -0.572 55.702 56.100 0.290 0.000 0.915 27 R CB 1.028 31.403 30.300 0.125 0.000 1.228 27 R HN -0.180 nan 8.270 nan 0.000 0.449 28 F N 5.095 124.996 119.950 -0.081 0.000 2.404 28 F HA 0.459 4.986 4.527 -0.000 0.000 0.354 28 F C -0.983 174.642 175.800 -0.292 0.000 1.122 28 F CA -0.545 57.151 58.000 -0.507 0.000 1.080 28 F CB 1.405 40.007 39.000 -0.663 0.000 1.131 28 F HN 0.153 nan 8.300 nan 0.000 0.471 29 V N 5.687 125.469 119.914 -0.221 0.000 2.370 29 V HA 0.223 4.343 4.120 -0.000 0.000 0.283 29 V C -0.579 175.529 176.094 0.024 0.000 1.023 29 V CA -0.729 61.531 62.300 -0.068 0.000 0.857 29 V CB 1.379 33.109 31.823 -0.155 0.000 0.985 29 V HN 0.586 nan 8.190 nan 0.000 0.443 30 D N 4.068 124.545 120.400 0.127 0.000 2.540 30 D HA 0.209 4.849 4.640 -0.000 0.000 0.251 30 D C 0.866 177.133 176.300 -0.055 0.000 1.159 30 D CA -0.441 53.642 54.000 0.138 0.000 0.974 30 D CB 1.192 42.064 40.800 0.119 0.000 0.996 30 D HN 0.346 nan 8.370 nan 0.000 0.512 31 L N 2.503 123.630 121.223 -0.160 0.000 1.997 31 L HA -0.079 4.261 4.340 -0.000 0.000 0.216 31 L C 0.169 176.667 176.870 -0.621 0.000 1.074 31 L CA 1.811 56.411 54.840 -0.400 0.000 0.763 31 L CB -0.331 41.440 42.059 -0.479 0.000 0.890 31 L HN 0.216 nan 8.230 nan 0.000 0.434 32 F N -1.413 118.428 119.950 -0.181 0.000 2.430 32 F HA 0.273 4.800 4.527 -0.000 0.000 0.362 32 F C 0.974 176.652 175.800 -0.203 0.000 1.103 32 F CA -0.614 57.252 58.000 -0.222 0.000 1.045 32 F CB 0.509 39.307 39.000 -0.336 0.000 1.276 32 F HN 0.079 nan 8.300 nan 0.000 0.444 33 C N -0.375 118.906 119.300 -0.033 0.000 3.188 33 C HA 0.554 5.014 4.460 -0.000 0.000 0.315 33 C C 2.101 177.006 174.990 -0.142 0.000 1.285 33 C CA 0.161 59.153 59.018 -0.043 0.000 1.729 33 C CB -0.499 27.241 27.740 -0.001 0.000 2.257 33 C HN 0.995 nan 8.230 nan 0.000 0.645 34 G N 2.327 110.992 108.800 -0.226 0.000 2.714 34 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.368 34 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.368 34 G C 1.531 175.987 174.900 -0.740 0.000 1.034 34 G CA 1.790 46.481 45.100 -0.683 0.000 0.867 34 G HN 1.291 nan 8.290 nan 0.000 0.751 35 G N -0.638 107.544 108.800 -1.031 0.000 2.479 35 G HA2 0.139 4.099 3.960 -0.000 0.000 0.220 35 G HA3 0.139 4.099 3.960 -0.000 0.000 0.220 35 G C 1.105 175.925 174.900 -0.134 0.000 1.115 35 G CA 1.211 46.072 45.100 -0.399 0.000 0.757 35 G HN 1.629 nan 8.290 nan 0.000 0.560 36 L N -0.365 120.785 121.223 -0.122 0.000 4.351 36 L HA -0.250 4.090 4.340 -0.000 0.000 0.410 36 L C 2.027 178.882 176.870 -0.025 0.000 1.150 36 L CA 0.200 54.993 54.840 -0.078 0.000 0.961 36 L CB -2.237 39.741 42.059 -0.135 0.000 2.130 36 L HN 0.323 nan 8.230 nan 0.000 0.787 37 S N -1.113 114.584 115.700 -0.006 0.000 2.382 37 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 37 S C 1.637 176.246 174.600 0.015 0.000 1.027 37 S CA 1.376 59.588 58.200 0.020 0.000 0.991 37 S CB 0.127 63.355 63.200 0.046 0.000 0.823 37 S HN 0.389 nan 8.310 nan 0.000 0.469 38 V N 1.403 121.326 119.914 0.014 0.000 2.339 38 V HA -0.061 4.059 4.120 -0.000 0.000 0.234 38 V C 2.417 178.398 176.094 -0.187 0.000 1.053 38 V CA 1.521 63.801 62.300 -0.033 0.000 1.042 38 V CB -1.074 30.811 31.823 0.104 0.000 0.678 38 V HN 0.412 nan 8.190 nan 0.000 0.475 39 S N 0.786 116.354 115.700 -0.220 0.000 2.412 39 S HA -0.302 4.168 4.470 -0.000 0.000 0.246 39 S C 1.848 176.302 174.600 -0.243 0.000 1.073 39 S CA 2.205 60.221 58.200 -0.306 0.000 1.186 39 S CB -0.796 62.271 63.200 -0.222 0.000 1.084 39 S HN 0.436 nan 8.310 nan 0.000 0.434 40 L N 1.089 122.237 121.223 -0.125 0.000 2.450 40 L HA -0.098 4.241 4.340 -0.000 0.000 0.225 40 L C 0.733 177.562 176.870 -0.068 0.000 1.145 40 L CA 0.893 55.685 54.840 -0.081 0.000 0.801 40 L CB -0.547 41.562 42.059 0.083 0.000 0.924 40 L HN 0.346 nan 8.230 nan 0.000 0.447 41 N N -0.545 118.103 118.700 -0.088 0.000 2.517 41 N HA 0.180 4.920 4.740 -0.000 0.000 0.285 41 N C -0.390 175.055 175.510 -0.108 0.000 1.528 41 N CA 0.142 53.165 53.050 -0.046 0.000 0.892 41 N CB 1.375 39.887 38.487 0.041 0.000 1.356 41 N HN 0.069 nan 8.380 nan 0.000 0.495 42 V N -2.261 117.517 119.914 -0.226 0.000 3.145 42 V HA 0.615 4.735 4.120 -0.000 0.000 0.311 42 V C -0.210 175.818 176.094 -0.109 0.000 1.238 42 V CA -1.076 61.076 62.300 -0.247 0.000 1.066 42 V CB 1.527 32.854 31.823 -0.826 0.000 1.144 42 V HN -0.121 nan 8.190 nan 0.000 0.465 43 N N 1.421 120.166 118.700 0.074 0.000 2.434 43 N HA 0.526 5.266 4.740 -0.000 0.000 0.272 43 N C 0.338 175.945 175.510 0.162 0.000 1.040 43 N CA 0.506 53.618 53.050 0.104 0.000 0.956 43 N CB 1.429 39.978 38.487 0.103 0.000 1.108 43 N HN 1.195 nan 8.380 nan 0.000 0.481 44 G N 2.103 110.926 108.800 0.038 0.000 2.690 44 G HA2 0.156 4.116 3.960 -0.000 0.000 0.239 44 G HA3 0.156 4.116 3.960 -0.000 0.000 0.239 44 G C -2.054 172.910 174.900 0.107 0.000 1.233 44 G CA -0.505 44.615 45.100 0.034 0.000 0.847 44 G HN 0.377 nan 8.290 nan 0.000 0.588 45 P HA 0.369 nan 4.420 nan 0.000 0.277 45 P C -0.877 176.458 177.300 0.059 0.000 1.240 45 P CA -0.363 62.763 63.100 0.042 0.000 0.798 45 P CB 1.677 33.397 31.700 0.033 0.000 0.979 46 V N 3.094 122.976 119.914 -0.053 0.000 2.531 46 V HA 0.218 4.338 4.120 -0.000 0.000 0.301 46 V C -0.059 175.954 176.094 -0.136 0.000 1.034 46 V CA -0.721 61.528 62.300 -0.085 0.000 0.865 46 V CB 1.658 33.349 31.823 -0.219 0.000 0.995 46 V HN 0.413 nan 8.190 nan 0.000 0.424 47 L N 5.197 126.378 121.223 -0.069 0.000 2.287 47 L HA 0.783 5.122 4.340 -0.000 0.000 0.280 47 L C 0.483 177.292 176.870 -0.101 0.000 1.055 47 L CA -0.233 54.549 54.840 -0.097 0.000 0.863 47 L CB 0.628 42.656 42.059 -0.051 0.000 1.245 47 L HN 0.756 nan 8.230 nan 0.000 0.432 48 A N 4.321 127.032 122.820 -0.183 0.000 2.279 48 A HA 0.529 4.849 4.320 -0.000 0.000 0.306 48 A C -0.246 177.341 177.584 0.005 0.000 1.300 48 A CA -0.415 51.558 52.037 -0.106 0.000 0.925 48 A CB -0.236 18.653 19.000 -0.185 0.000 1.152 48 A HN 0.776 nan 8.150 nan 0.000 0.544 49 N N 1.860 120.542 118.700 -0.029 0.000 2.314 49 N HA 0.541 5.281 4.740 -0.000 0.000 0.304 49 N C -1.613 173.849 175.510 -0.080 0.000 1.073 49 N CA -0.346 52.676 53.050 -0.046 0.000 0.822 49 N CB 1.638 40.052 38.487 -0.120 0.000 1.280 49 N HN 0.579 nan 8.380 nan 0.000 0.489 50 D N 2.689 123.053 120.400 -0.060 0.000 2.736 50 D HA 0.189 4.829 4.640 -0.000 0.000 0.223 50 D C 0.357 176.581 176.300 -0.127 0.000 1.231 50 D CA -0.483 53.459 54.000 -0.096 0.000 0.818 50 D CB 1.802 42.577 40.800 -0.042 0.000 1.587 50 D HN 0.571 nan 8.370 nan 0.000 0.463 51 I N 1.327 121.771 120.570 -0.210 0.000 2.439 51 I HA -0.086 4.084 4.170 -0.000 0.000 0.251 51 I C 0.791 176.757 176.117 -0.251 0.000 1.139 51 I CA 0.764 61.899 61.300 -0.274 0.000 1.438 51 I CB 0.163 37.886 38.000 -0.461 0.000 1.085 51 I HN 0.291 nan 8.210 nan 0.000 0.427 52 Q N 1.698 121.363 119.800 -0.224 0.000 2.489 52 Q HA -0.075 4.264 4.340 -0.000 0.000 0.231 52 Q C 0.770 176.741 176.000 -0.048 0.000 1.273 52 Q CA 0.063 55.808 55.803 -0.096 0.000 0.898 52 Q CB 0.464 29.209 28.738 0.012 0.000 1.545 52 Q HN 0.436 nan 8.270 nan 0.000 0.538 53 E N 2.379 122.560 120.200 -0.032 0.000 2.147 53 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 53 E C -0.938 175.648 176.600 -0.024 0.000 1.005 53 E CA 1.352 57.740 56.400 -0.020 0.000 0.810 53 E CB -0.202 29.500 29.700 0.003 0.000 0.736 53 E HN 0.485 nan 8.360 nan 0.000 0.460 54 P HA -0.188 nan 4.420 nan 0.000 0.213 54 P C 1.177 178.416 177.300 -0.103 0.000 1.170 54 P CA 1.395 64.518 63.100 0.038 0.000 0.902 54 P CB -0.046 31.738 31.700 0.141 0.000 0.789 55 I N -1.538 118.941 120.570 -0.152 0.000 2.454 55 I HA -0.194 3.976 4.170 -0.000 0.000 0.254 55 I C 1.933 177.633 176.117 -0.695 0.000 1.156 55 I CA 1.078 62.136 61.300 -0.404 0.000 1.433 55 I CB -0.598 37.237 38.000 -0.275 0.000 1.082 55 I HN -0.066 nan 8.210 nan 0.000 0.432 56 I N 0.497 120.858 120.570 -0.349 0.000 2.406 56 I HA -0.139 4.031 4.170 -0.000 0.000 0.249 56 I C 2.516 178.483 176.117 -0.249 0.000 1.122 56 I CA 1.295 62.447 61.300 -0.246 0.000 1.431 56 I CB -1.040 36.941 38.000 -0.032 0.000 1.087 56 I HN 0.234 nan 8.210 nan 0.000 0.424 57 E N 0.143 120.236 120.200 -0.178 0.000 2.152 57 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 57 E C 2.118 178.619 176.600 -0.165 0.000 0.983 57 E CA 0.641 56.974 56.400 -0.112 0.000 0.818 57 E CB -0.304 29.372 29.700 -0.040 0.000 0.758 57 E HN 0.430 nan 8.360 nan 0.000 0.467 58 M N -0.155 119.283 119.600 -0.271 0.000 2.202 58 M HA -0.214 4.266 4.480 -0.000 0.000 0.262 58 M C 1.541 177.646 176.300 -0.325 0.000 1.063 58 M CA 1.446 56.566 55.300 -0.300 0.000 1.097 58 M CB -0.028 32.330 32.600 -0.404 0.000 1.382 58 M HN 0.028 nan 8.290 nan 0.000 0.413 59 Y N 0.614 120.667 120.300 -0.412 0.000 2.176 59 Y HA -0.072 4.478 4.550 -0.000 0.000 0.291 59 Y C 2.346 178.028 175.900 -0.364 0.000 1.122 59 Y CA 0.989 58.733 58.100 -0.593 0.000 1.128 59 Y CB -0.967 36.820 38.460 -1.122 0.000 1.005 59 Y HN 0.151 nan 8.280 nan 0.000 0.509 60 K N 0.091 120.385 120.400 -0.177 0.000 2.089 60 K HA -0.275 4.045 4.320 -0.000 0.000 0.210 60 K C 2.202 178.818 176.600 0.026 0.000 1.048 60 K CA 1.813 58.088 56.287 -0.020 0.000 0.926 60 K CB -0.241 32.261 32.500 0.004 0.000 0.714 60 K HN 0.112 nan 8.250 nan 0.000 0.448 61 R N 1.551 122.041 120.500 -0.016 0.000 2.092 61 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 61 R C 2.248 178.568 176.300 0.033 0.000 1.140 61 R CA 1.365 57.467 56.100 0.004 0.000 0.910 61 R CB -1.039 29.246 30.300 -0.024 0.000 0.822 61 R HN 0.110 nan 8.270 nan 0.000 0.433 62 L N 0.586 121.796 121.223 -0.022 0.000 2.232 62 L HA -0.327 4.013 4.340 -0.000 0.000 0.219 62 L C 2.397 179.381 176.870 0.190 0.000 1.086 62 L CA 1.716 56.559 54.840 0.006 0.000 0.789 62 L CB -0.639 41.276 42.059 -0.240 0.000 0.890 62 L HN 0.394 nan 8.230 nan 0.000 0.441 63 I N -0.088 120.620 120.570 0.230 0.000 2.300 63 I HA -0.355 3.815 4.170 -0.000 0.000 0.252 63 I C 1.417 177.603 176.117 0.116 0.000 1.119 63 I CA 2.075 63.477 61.300 0.170 0.000 1.384 63 I CB -0.340 37.734 38.000 0.123 0.000 1.062 63 I HN 0.502 nan 8.210 nan 0.000 0.426 64 N N -0.814 117.954 118.700 0.114 0.000 2.220 64 N HA 0.068 4.808 4.740 -0.000 0.000 0.195 64 N C 0.313 175.901 175.510 0.130 0.000 1.123 64 N CA -0.142 52.970 53.050 0.103 0.000 0.874 64 N CB 0.444 38.975 38.487 0.075 0.000 0.995 64 N HN 0.187 nan 8.380 nan 0.000 0.498 65 V N -0.583 119.429 119.914 0.163 0.000 3.319 65 V HA 0.569 4.689 4.120 -0.000 0.000 0.303 65 V C 0.498 176.768 176.094 0.294 0.000 1.094 65 V CA -0.834 61.575 62.300 0.181 0.000 1.106 65 V CB 1.269 33.188 31.823 0.160 0.000 1.099 65 V HN 0.198 nan 8.190 nan 0.000 0.476 66 S N 1.069 116.897 115.700 0.213 0.000 2.599 66 S HA 0.337 4.807 4.470 -0.000 0.000 0.287 66 S C 0.308 174.899 174.600 -0.014 0.000 1.105 66 S CA -0.476 57.859 58.200 0.224 0.000 0.899 66 S CB 1.421 64.708 63.200 0.145 0.000 1.100 66 S HN 1.110 nan 8.310 nan 0.000 0.482 67 W N 1.422 122.493 121.300 -0.382 0.000 2.331 67 W HA -0.200 4.460 4.660 -0.000 0.000 0.291 67 W C 1.021 177.377 176.519 -0.272 0.000 1.214 67 W CA 1.840 58.815 57.345 -0.618 0.000 1.228 67 W CB -0.104 29.137 29.460 -0.366 0.000 1.135 67 W HN 0.841 nan 8.180 nan 0.000 0.537 68 D N 0.499 120.810 120.400 -0.148 0.000 2.097 68 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 68 D C 1.519 177.697 176.300 -0.203 0.000 0.984 68 D CA 1.538 55.423 54.000 -0.193 0.000 0.826 68 D CB -0.421 40.345 40.800 -0.056 0.000 0.973 68 D HN 0.040 nan 8.370 nan 0.000 0.460 69 D N 0.268 120.600 120.400 -0.112 0.000 2.154 69 D HA -0.164 4.476 4.640 -0.000 0.000 0.190 69 D C 2.257 178.484 176.300 -0.122 0.000 1.003 69 D CA 0.750 54.709 54.000 -0.069 0.000 0.849 69 D CB -0.471 40.328 40.800 -0.002 0.000 0.942 69 D HN 0.098 nan 8.370 nan 0.000 0.446 70 V N 1.162 120.941 119.914 -0.225 0.000 2.220 70 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 70 V C 2.750 178.619 176.094 -0.376 0.000 1.049 70 V CA 1.398 63.536 62.300 -0.270 0.000 1.003 70 V CB -0.681 30.858 31.823 -0.473 0.000 0.634 70 V HN 0.239 nan 8.190 nan 0.000 0.444 71 L N -0.542 120.286 121.223 -0.658 0.000 2.051 71 L HA -0.290 4.050 4.340 -0.000 0.000 0.214 71 L C 2.587 179.311 176.870 -0.243 0.000 1.076 71 L CA 1.998 56.529 54.840 -0.516 0.000 0.758 71 L CB -0.942 40.782 42.059 -0.558 0.000 0.890 71 L HN 0.388 nan 8.230 nan 0.000 0.433 72 K N 0.085 120.374 120.400 -0.185 0.000 1.977 72 K HA -0.197 4.123 4.320 -0.000 0.000 0.218 72 K C 1.960 178.541 176.600 -0.031 0.000 1.051 72 K CA 1.830 58.064 56.287 -0.088 0.000 0.953 72 K CB -0.667 31.795 32.500 -0.062 0.000 0.727 72 K HN 0.062 nan 8.250 nan 0.000 0.445 73 V N 2.124 122.039 119.914 0.003 0.000 2.428 73 V HA -0.294 3.826 4.120 -0.000 0.000 0.255 73 V C 2.192 178.379 176.094 0.154 0.000 1.080 73 V CA 1.787 64.151 62.300 0.107 0.000 1.083 73 V CB -0.745 31.140 31.823 0.102 0.000 0.665 73 V HN 0.312 nan 8.190 nan 0.000 0.461 74 I N 0.209 120.804 120.570 0.041 0.000 2.162 74 I HA -0.176 3.994 4.170 -0.000 0.000 0.238 74 I C 2.950 179.099 176.117 0.054 0.000 1.076 74 I CA 1.761 63.089 61.300 0.045 0.000 1.353 74 I CB -0.985 36.997 38.000 -0.030 0.000 1.063 74 I HN 0.346 nan 8.210 nan 0.000 0.408 75 K N 0.912 121.311 120.400 -0.002 0.000 2.034 75 K HA -0.291 4.028 4.320 -0.000 0.000 0.214 75 K C 2.009 178.612 176.600 0.006 0.000 1.051 75 K CA 2.203 58.485 56.287 -0.008 0.000 0.931 75 K CB -1.550 30.930 32.500 -0.034 0.000 0.715 75 K HN 0.491 nan 8.250 nan 0.000 0.446 76 Q N -1.788 118.018 119.800 0.009 0.000 2.308 76 Q HA -0.176 4.164 4.340 -0.000 0.000 0.209 76 Q C 1.185 177.113 176.000 -0.119 0.000 0.985 76 Q CA 1.955 57.730 55.803 -0.046 0.000 0.881 76 Q CB -0.128 28.588 28.738 -0.037 0.000 0.917 76 Q HN 0.830 nan 8.270 nan 0.000 0.443 77 Y N -1.003 119.271 120.300 -0.043 0.000 2.444 77 Y HA 0.146 4.696 4.550 -0.000 0.000 0.249 77 Y C 1.138 177.007 175.900 -0.052 0.000 1.134 77 Y CA 0.758 58.829 58.100 -0.048 0.000 1.261 77 Y CB 0.870 39.296 38.460 -0.057 0.000 1.143 77 Y HN 0.042 nan 8.280 nan 0.000 0.523 78 K N 0.774 121.219 120.400 0.074 0.000 3.096 78 K HA -0.215 4.105 4.320 -0.000 0.000 0.266 78 K C -0.360 176.259 176.600 0.031 0.000 1.043 78 K CA 1.241 57.547 56.287 0.030 0.000 0.758 78 K CB -2.995 29.507 32.500 0.005 0.000 1.260 78 K HN 0.460 nan 8.250 nan 0.000 0.481 79 L N 0.121 121.360 121.223 0.026 0.000 2.397 79 L HA 0.710 5.050 4.340 -0.000 0.000 0.271 79 L C 0.984 177.863 176.870 0.016 0.000 1.148 79 L CA -0.110 54.707 54.840 -0.039 0.000 0.825 79 L CB 1.845 43.769 42.059 -0.225 0.000 1.117 79 L HN 0.515 nan 8.230 nan 0.000 0.456 80 S N -0.518 115.219 115.700 0.062 0.000 2.597 80 S HA 0.354 4.824 4.470 -0.000 0.000 0.274 80 S C 0.557 175.282 174.600 0.208 0.000 1.132 80 S CA -0.014 58.263 58.200 0.128 0.000 0.835 80 S CB 1.406 64.652 63.200 0.077 0.000 1.092 80 S HN 0.667 nan 8.310 nan 0.000 0.457 81 K N 0.377 120.882 120.400 0.174 0.000 2.303 81 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 81 K C 1.589 178.333 176.600 0.240 0.000 1.035 81 K CA 3.365 59.742 56.287 0.150 0.000 0.934 81 K CB -2.035 30.505 32.500 0.067 0.000 0.759 81 K HN 1.338 nan 8.250 nan 0.000 0.490 82 T N -2.841 111.844 114.554 0.218 0.000 3.091 82 T HA 0.240 4.590 4.350 -0.000 0.000 0.277 82 T C 0.774 175.521 174.700 0.078 0.000 0.996 82 T CA 0.646 62.866 62.100 0.201 0.000 0.897 82 T CB -0.128 68.799 68.868 0.098 0.000 1.109 82 T HN 0.648 nan 8.240 nan 0.000 0.534 83 S N 1.620 117.350 115.700 0.051 0.000 3.900 83 S HA 0.306 4.775 4.470 -0.000 0.000 0.248 83 S C 1.338 175.619 174.600 -0.531 0.000 1.310 83 S CA -0.769 57.353 58.200 -0.131 0.000 0.915 83 S CB 0.538 63.716 63.200 -0.037 0.000 1.588 83 S HN 0.224 nan 8.310 nan 0.000 0.472 84 K N 1.866 121.863 120.400 -0.673 0.000 2.057 84 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 84 K C 1.355 177.727 176.600 -0.379 0.000 1.050 84 K CA 1.234 56.951 56.287 -0.951 0.000 0.935 84 K CB -0.083 32.117 32.500 -0.501 0.000 0.715 84 K HN 0.563 nan 8.250 nan 0.000 0.439 85 E N 0.761 120.850 120.200 -0.185 0.000 2.112 85 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 85 E C 1.890 178.483 176.600 -0.011 0.000 0.979 85 E CA 0.824 57.189 56.400 -0.059 0.000 0.814 85 E CB 0.003 29.679 29.700 -0.039 0.000 0.762 85 E HN 0.268 nan 8.360 nan 0.000 0.460 86 E N 0.521 120.708 120.200 -0.023 0.000 2.118 86 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 86 E C 1.705 178.346 176.600 0.067 0.000 0.992 86 E CA 0.575 57.006 56.400 0.051 0.000 0.804 86 E CB -0.510 29.208 29.700 0.030 0.000 0.741 86 E HN 0.223 nan 8.360 nan 0.000 0.458 87 F N 0.824 120.675 119.950 -0.166 0.000 2.014 87 F HA -0.156 4.370 4.527 -0.000 0.000 0.295 87 F C 1.930 177.715 175.800 -0.026 0.000 1.145 87 F CA 1.373 59.303 58.000 -0.117 0.000 1.178 87 F CB -0.601 38.297 39.000 -0.169 0.000 0.972 87 F HN -0.049 nan 8.300 nan 0.000 0.476 88 L N 0.570 121.844 121.223 0.086 0.000 2.151 88 L HA -0.364 3.976 4.340 -0.000 0.000 0.215 88 L C 2.738 179.582 176.870 -0.044 0.000 1.084 88 L CA 2.153 57.006 54.840 0.021 0.000 0.764 88 L CB -1.239 40.884 42.059 0.106 0.000 0.891 88 L HN 0.394 nan 8.230 nan 0.000 0.435 89 K N -0.311 120.087 120.400 -0.004 0.000 1.991 89 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 89 K C 1.912 178.539 176.600 0.045 0.000 1.045 89 K CA 1.439 57.769 56.287 0.072 0.000 0.937 89 K CB -1.302 31.303 32.500 0.176 0.000 0.720 89 K HN 0.180 nan 8.250 nan 0.000 0.438 90 L N 1.221 122.388 121.223 -0.093 0.000 2.137 90 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 90 L C 2.439 179.130 176.870 -0.298 0.000 1.085 90 L CA 2.363 56.919 54.840 -0.472 0.000 0.760 90 L CB -0.768 40.772 42.059 -0.865 0.000 0.893 90 L HN 0.541 nan 8.230 nan 0.000 0.434 91 R N -0.486 119.833 120.500 -0.301 0.000 2.064 91 R HA -0.194 4.146 4.340 -0.000 0.000 0.228 91 R C 2.319 178.627 176.300 0.013 0.000 1.144 91 R CA 1.736 57.741 56.100 -0.158 0.000 0.932 91 R CB -0.429 29.782 30.300 -0.150 0.000 0.833 91 R HN 0.535 nan 8.270 nan 0.000 0.429 92 E N 0.217 120.423 120.200 0.010 0.000 2.086 92 E HA -0.279 4.071 4.350 -0.000 0.000 0.205 92 E C 1.537 178.160 176.600 0.038 0.000 1.027 92 E CA 2.113 58.534 56.400 0.034 0.000 0.830 92 E CB -0.119 29.601 29.700 0.033 0.000 0.751 92 E HN 0.389 nan 8.360 nan 0.000 0.456 93 D N -0.610 119.826 120.400 0.059 0.000 2.133 93 D HA -0.217 4.423 4.640 -0.000 0.000 0.192 93 D C 1.798 178.137 176.300 0.066 0.000 1.001 93 D CA 1.360 55.408 54.000 0.080 0.000 0.844 93 D CB -0.467 40.433 40.800 0.166 0.000 0.944 93 D HN 0.304 nan 8.370 nan 0.000 0.447 94 Y N 2.629 122.897 120.300 -0.054 0.000 2.070 94 Y HA -0.212 4.338 4.550 -0.000 0.000 0.280 94 Y C 1.980 177.873 175.900 -0.013 0.000 1.148 94 Y CA 1.539 59.604 58.100 -0.058 0.000 1.125 94 Y CB -0.656 37.728 38.460 -0.126 0.000 0.975 94 Y HN -0.088 nan 8.280 nan 0.000 0.492 95 N N 0.635 119.259 118.700 -0.126 0.000 2.184 95 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 95 N C 1.619 177.017 175.510 -0.186 0.000 1.011 95 N CA 1.882 54.822 53.050 -0.183 0.000 0.867 95 N CB -0.195 38.289 38.487 -0.004 0.000 0.993 95 N HN 0.544 nan 8.380 nan 0.000 0.433 96 K N -0.038 120.291 120.400 -0.118 0.000 2.063 96 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 96 K C 2.262 178.802 176.600 -0.100 0.000 1.039 96 K CA 1.486 57.724 56.287 -0.082 0.000 0.957 96 K CB -0.602 31.879 32.500 -0.032 0.000 0.764 96 K HN 0.314 nan 8.250 nan 0.000 0.447 97 T N -0.903 113.601 114.554 -0.084 0.000 2.904 97 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 97 T C 0.748 175.382 174.700 -0.111 0.000 1.059 97 T CA 0.311 62.374 62.100 -0.061 0.000 1.137 97 T CB -0.034 68.834 68.868 0.000 0.000 0.879 97 T HN 0.074 nan 8.240 nan 0.000 0.467 98 R N 1.162 121.498 120.500 -0.273 0.000 3.651 98 R HA -0.124 4.216 4.340 -0.000 0.000 0.292 98 R C -0.670 175.614 176.300 -0.026 0.000 1.161 98 R CA 0.763 56.628 56.100 -0.392 0.000 0.787 98 R CB -2.898 27.258 30.300 -0.240 0.000 1.249 98 R HN 0.721 nan 8.270 nan 0.000 0.476 99 D N 0.589 121.049 120.400 0.100 0.000 2.374 99 D HA 0.225 4.865 4.640 -0.000 0.000 0.240 99 D C -1.166 175.282 176.300 0.246 0.000 1.229 99 D CA -2.171 51.922 54.000 0.155 0.000 0.895 99 D CB 0.950 41.820 40.800 0.116 0.000 1.046 99 D HN -0.038 nan 8.370 nan 0.000 0.498 100 P HA -0.258 nan 4.420 nan 0.000 0.219 100 P C 1.666 178.972 177.300 0.010 0.000 1.161 100 P CA 0.629 63.776 63.100 0.079 0.000 0.909 100 P CB 0.058 31.770 31.700 0.020 0.000 0.793 101 L N -0.950 120.296 121.223 0.039 0.000 2.081 101 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 101 L C 2.051 178.959 176.870 0.063 0.000 1.080 101 L CA 2.006 56.881 54.840 0.058 0.000 0.754 101 L CB -1.399 40.699 42.059 0.065 0.000 0.893 101 L HN 0.048 nan 8.230 nan 0.000 0.433 102 L N -1.094 120.139 121.223 0.018 0.000 2.056 102 L HA -0.228 4.112 4.340 -0.000 0.000 0.207 102 L C 2.568 179.258 176.870 -0.299 0.000 1.078 102 L CA 0.622 55.418 54.840 -0.073 0.000 0.749 102 L CB -0.541 41.529 42.059 0.019 0.000 0.901 102 L HN 0.287 nan 8.230 nan 0.000 0.433 103 L N -0.684 120.219 121.223 -0.533 0.000 2.042 103 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 103 L C 2.500 179.118 176.870 -0.419 0.000 1.076 103 L CA 1.829 56.153 54.840 -0.861 0.000 0.749 103 L CB -0.817 40.694 42.059 -0.913 0.000 0.893 103 L HN 0.162 nan 8.230 nan 0.000 0.432 104 Y N -0.778 119.330 120.300 -0.319 0.000 2.193 104 Y HA -0.255 4.295 4.550 -0.000 0.000 0.285 104 Y C 2.250 178.132 175.900 -0.030 0.000 1.166 104 Y CA 2.113 60.084 58.100 -0.216 0.000 1.181 104 Y CB -0.397 38.006 38.460 -0.096 0.000 0.976 104 Y HN 0.075 nan 8.280 nan 0.000 0.520 105 V N -0.195 119.750 119.914 0.052 0.000 2.323 105 V HA -0.282 3.838 4.120 -0.000 0.000 0.244 105 V C 2.441 178.628 176.094 0.156 0.000 1.041 105 V CA 1.733 64.162 62.300 0.215 0.000 1.025 105 V CB -0.848 31.063 31.823 0.146 0.000 0.656 105 V HN 0.384 nan 8.190 nan 0.000 0.451 106 L N 0.514 121.678 121.223 -0.098 0.000 1.997 106 L HA -0.308 4.032 4.340 -0.000 0.000 0.216 106 L C 2.747 179.600 176.870 -0.029 0.000 1.074 106 L CA 2.454 57.192 54.840 -0.170 0.000 0.763 106 L CB -1.161 40.354 42.059 -0.906 0.000 0.890 106 L HN 0.584 nan 8.230 nan 0.000 0.434 107 H N -0.438 118.449 119.070 -0.306 0.000 2.496 107 H HA -0.253 4.302 4.556 -0.000 0.000 0.296 107 H C 1.855 177.046 175.328 -0.228 0.000 1.107 107 H CA 1.767 57.689 56.048 -0.210 0.000 1.263 107 H CB -0.269 29.262 29.762 -0.385 0.000 1.369 107 H HN 0.305 nan 8.280 nan 0.000 0.541 108 F N 0.569 120.113 119.950 -0.675 0.000 2.615 108 F HA 0.034 4.561 4.527 -0.000 0.000 0.297 108 F C 1.859 177.178 175.800 -0.801 0.000 1.124 108 F CA 0.678 58.157 58.000 -0.867 0.000 1.451 108 F CB 0.053 38.579 39.000 -0.791 0.000 1.103 108 F HN 0.347 nan 8.300 nan 0.000 0.569 109 H N -2.044 117.113 119.070 0.145 0.000 2.893 109 H HA 0.323 4.879 4.556 -0.000 0.000 0.270 109 H C 1.387 176.668 175.328 -0.078 0.000 1.095 109 H CA 0.320 56.425 56.048 0.094 0.000 1.186 109 H CB -0.156 29.894 29.762 0.480 0.000 1.562 109 H HN 0.061 nan 8.280 nan 0.000 0.536 110 G N 0.946 109.869 108.800 0.205 0.000 2.527 110 G HA2 0.121 4.080 3.960 -0.000 0.000 0.248 110 G HA3 0.121 4.080 3.960 -0.000 0.000 0.248 110 G C -0.534 174.366 174.900 -0.000 0.000 1.231 110 G CA -0.498 44.746 45.100 0.240 0.000 0.838 110 G HN 0.228 nan 8.290 nan 0.000 0.570 111 F N 1.793 121.672 119.950 -0.119 0.000 2.519 111 F HA 0.221 4.747 4.527 -0.000 0.000 0.381 111 F C 1.183 176.912 175.800 -0.117 0.000 1.076 111 F CA 0.436 58.342 58.000 -0.157 0.000 1.095 111 F CB -0.129 38.803 39.000 -0.112 0.000 1.046 111 F HN 0.556 nan 8.300 nan 0.000 0.559 112 S N 4.465 119.899 115.700 -0.442 0.000 3.635 112 S HA -0.296 4.174 4.470 -0.000 0.000 0.328 112 S C 0.353 174.881 174.600 -0.121 0.000 1.135 112 S CA 0.771 58.781 58.200 -0.316 0.000 0.942 112 S CB -1.902 61.103 63.200 -0.326 0.000 0.930 112 S HN 0.969 nan 8.310 nan 0.000 0.512 113 N N -1.449 117.188 118.700 -0.104 0.000 2.696 113 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 113 N C -0.034 175.499 175.510 0.038 0.000 1.090 113 N CA 1.547 54.557 53.050 -0.066 0.000 0.716 113 N CB -1.072 37.349 38.487 -0.109 0.000 1.020 113 N HN 0.812 nan 8.380 nan 0.000 0.548 114 M N 0.767 120.408 119.600 0.068 0.000 2.217 114 M HA 0.228 4.708 4.480 -0.000 0.000 0.354 114 M C 0.157 176.524 176.300 0.111 0.000 1.225 114 M CA 0.251 55.578 55.300 0.045 0.000 1.137 114 M CB 0.461 33.084 32.600 0.039 0.000 1.576 114 M HN 0.093 nan 8.290 nan 0.000 0.461 115 I N 5.675 126.306 120.570 0.102 0.000 2.523 115 I HA 0.310 4.480 4.170 -0.000 0.000 0.281 115 I C -0.289 175.872 176.117 0.074 0.000 1.126 115 I CA -0.340 61.100 61.300 0.234 0.000 1.187 115 I CB 0.331 38.503 38.000 0.286 0.000 1.478 115 I HN 0.679 nan 8.210 nan 0.000 0.522 116 R N 6.084 126.502 120.500 -0.137 0.000 2.312 116 R HA 0.698 5.038 4.340 -0.000 0.000 0.311 116 R C -1.125 175.102 176.300 -0.123 0.000 1.004 116 R CA -0.302 55.721 56.100 -0.128 0.000 0.902 116 R CB 1.112 31.298 30.300 -0.189 0.000 1.073 116 R HN 0.467 nan 8.270 nan 0.000 0.457 117 I N 3.867 124.448 120.570 0.018 0.000 2.608 117 I HA 0.262 4.432 4.170 -0.000 0.000 0.295 117 I C -0.473 175.675 176.117 0.050 0.000 1.049 117 I CA -1.297 60.050 61.300 0.079 0.000 1.063 117 I CB 2.201 40.317 38.000 0.193 0.000 1.248 117 I HN 0.778 nan 8.210 nan 0.000 0.424 118 N N 2.487 121.213 118.700 0.042 0.000 2.566 118 N HA 0.308 5.048 4.740 -0.000 0.000 0.299 118 N C 0.677 176.211 175.510 0.040 0.000 1.277 118 N CA 0.143 53.203 53.050 0.017 0.000 0.965 118 N CB -0.203 38.284 38.487 -0.000 0.000 1.142 118 N HN 0.612 nan 8.380 nan 0.000 0.596 119 D N -0.137 120.276 120.400 0.021 0.000 2.127 119 D HA -0.211 4.429 4.640 -0.000 0.000 0.190 119 D C 1.285 177.610 176.300 0.042 0.000 1.000 119 D CA 2.104 56.124 54.000 0.033 0.000 0.839 119 D CB -0.792 40.018 40.800 0.017 0.000 0.955 119 D HN 0.621 nan 8.370 nan 0.000 0.446 120 K N -0.504 119.913 120.400 0.029 0.000 2.574 120 K HA 0.223 4.543 4.320 -0.000 0.000 0.193 120 K C 1.522 178.141 176.600 0.032 0.000 1.035 120 K CA 0.565 56.867 56.287 0.025 0.000 0.982 120 K CB 0.013 32.522 32.500 0.014 0.000 0.795 120 K HN 0.621 nan 8.250 nan 0.000 0.491 121 G N 2.090 110.923 108.800 0.056 0.000 2.182 121 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 121 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 121 G C -0.430 174.523 174.900 0.089 0.000 1.042 121 G CA -0.276 44.871 45.100 0.078 0.000 0.775 121 G HN 0.256 nan 8.290 nan 0.000 0.501 122 N N -0.626 118.129 118.700 0.092 0.000 2.405 122 N HA 0.530 5.270 4.740 -0.000 0.000 0.299 122 N C -0.329 175.306 175.510 0.207 0.000 1.075 122 N CA -0.678 52.451 53.050 0.132 0.000 0.884 122 N CB 1.097 39.631 38.487 0.078 0.000 1.194 122 N HN 0.158 nan 8.380 nan 0.000 0.491 123 F N 1.653 121.721 119.950 0.197 0.000 2.506 123 F HA 0.086 4.613 4.527 -0.000 0.000 0.371 123 F C 1.502 177.372 175.800 0.116 0.000 1.078 123 F CA 0.253 58.360 58.000 0.179 0.000 1.195 123 F CB 0.564 39.694 39.000 0.217 0.000 1.099 123 F HN 0.484 nan 8.300 nan 0.000 0.548 124 T N 0.512 114.846 114.554 -0.367 0.000 3.091 124 T HA 0.153 4.503 4.350 -0.000 0.000 0.277 124 T C 0.444 174.982 174.700 -0.269 0.000 0.996 124 T CA -0.196 61.782 62.100 -0.203 0.000 0.897 124 T CB -0.593 68.210 68.868 -0.108 0.000 1.109 124 T HN 0.449 nan 8.240 nan 0.000 0.534 125 T N 5.081 119.267 114.554 -0.612 0.000 2.928 125 T HA 0.309 4.659 4.350 -0.000 0.000 0.305 125 T C -2.410 172.357 174.700 0.111 0.000 1.035 125 T CA -0.433 61.498 62.100 -0.282 0.000 1.145 125 T CB 0.740 69.408 68.868 -0.332 0.000 0.963 125 T HN 0.245 nan 8.240 nan 0.000 0.545 126 P HA 0.214 nan 4.420 nan 0.000 0.273 126 P C -0.196 177.241 177.300 0.229 0.000 1.250 126 P CA -0.772 62.445 63.100 0.195 0.000 0.793 126 P CB 0.364 32.077 31.700 0.022 0.000 1.011 127 F N 0.684 120.563 119.950 -0.118 0.000 2.545 127 F HA 0.354 4.881 4.527 -0.000 0.000 0.348 127 F C 1.338 176.986 175.800 -0.252 0.000 1.163 127 F CA 0.656 58.249 58.000 -0.679 0.000 1.331 127 F CB 0.192 38.862 39.000 -0.551 0.000 1.138 127 F HN 0.355 nan 8.300 nan 0.000 0.602 128 G N 2.889 111.002 108.800 -1.145 0.000 3.519 128 G HA2 0.108 4.068 3.960 -0.000 0.000 0.269 128 G HA3 0.108 4.068 3.960 -0.000 0.000 0.269 128 G C 0.022 174.407 174.900 -0.858 0.000 1.028 128 G CA -0.412 44.255 45.100 -0.722 0.000 0.809 128 G HN 0.717 nan 8.290 nan 0.000 0.521 129 K N 0.441 119.950 120.400 -1.484 0.000 3.278 129 K HA -0.213 4.107 4.320 -0.000 0.000 0.270 129 K C 0.254 176.599 176.600 -0.424 0.000 0.955 129 K CA 0.994 56.858 56.287 -0.704 0.000 0.723 129 K CB -1.144 31.215 32.500 -0.235 0.000 1.382 129 K HN 0.735 nan 8.250 nan 0.000 0.461 130 R N -2.014 118.209 120.500 -0.462 0.000 2.728 130 R HA 0.627 4.967 4.340 -0.000 0.000 0.274 130 R C -0.907 175.401 176.300 0.015 0.000 1.030 130 R CA -0.690 55.302 56.100 -0.180 0.000 0.876 130 R CB 2.070 32.236 30.300 -0.225 0.000 1.259 130 R HN 0.039 nan 8.270 nan 0.000 0.468 131 T N -0.479 114.089 114.554 0.023 0.000 2.598 131 T HA 0.508 4.858 4.350 -0.000 0.000 0.289 131 T C -0.249 174.360 174.700 -0.151 0.000 1.056 131 T CA -0.706 61.424 62.100 0.050 0.000 1.088 131 T CB 0.759 69.803 68.868 0.294 0.000 1.519 131 T HN 0.610 nan 8.240 nan 0.000 0.488 132 I N 1.365 121.790 120.570 -0.240 0.000 3.194 132 I HA 0.471 4.641 4.170 -0.000 0.000 0.283 132 I C 0.131 176.181 176.117 -0.111 0.000 1.199 132 I CA -0.585 60.516 61.300 -0.333 0.000 1.328 132 I CB 0.099 37.822 38.000 -0.462 0.000 1.404 132 I HN 0.949 nan 8.210 nan 0.000 0.618 133 N N 1.084 119.748 118.700 -0.061 0.000 3.277 133 N HA 0.279 5.019 4.740 -0.000 0.000 0.278 133 N C -0.303 175.220 175.510 0.020 0.000 1.544 133 N CA -1.071 51.976 53.050 -0.006 0.000 0.869 133 N CB 1.443 39.924 38.487 -0.009 0.000 1.584 133 N HN 0.490 nan 8.380 nan 0.000 0.564 134 K N 0.910 121.320 120.400 0.018 0.000 2.005 134 K HA -0.262 4.058 4.320 -0.000 0.000 0.229 134 K C 1.371 177.974 176.600 0.006 0.000 1.050 134 K CA 2.787 59.081 56.287 0.012 0.000 0.994 134 K CB -0.708 31.796 32.500 0.007 0.000 0.736 134 K HN 0.446 nan 8.250 nan 0.000 0.448 135 N N 0.181 118.893 118.700 0.020 0.000 2.247 135 N HA -0.192 4.548 4.740 -0.000 0.000 0.189 135 N C 1.656 177.211 175.510 0.076 0.000 1.009 135 N CA 0.916 53.989 53.050 0.037 0.000 0.872 135 N CB -0.135 38.382 38.487 0.051 0.000 0.980 135 N HN 0.151 nan 8.380 nan 0.000 0.436 136 S N 0.996 116.757 115.700 0.101 0.000 2.369 136 S HA -0.246 4.224 4.470 -0.000 0.000 0.225 136 S C 1.826 176.461 174.600 0.059 0.000 1.043 136 S CA 1.274 59.600 58.200 0.209 0.000 1.074 136 S CB -0.312 62.930 63.200 0.070 0.000 0.962 136 S HN 0.434 nan 8.310 nan 0.000 0.433 137 E N 0.587 120.576 120.200 -0.351 0.000 2.152 137 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 137 E C 1.952 178.386 176.600 -0.276 0.000 0.983 137 E CA 0.719 56.592 56.400 -0.879 0.000 0.818 137 E CB 0.043 29.001 29.700 -1.237 0.000 0.758 137 E HN 0.417 nan 8.360 nan 0.000 0.467 138 K N 0.270 120.601 120.400 -0.115 0.000 2.002 138 K HA -0.123 4.196 4.320 -0.000 0.000 0.209 138 K C 2.316 178.953 176.600 0.061 0.000 1.048 138 K CA 1.142 57.418 56.287 -0.018 0.000 0.930 138 K CB -0.125 32.369 32.500 -0.011 0.000 0.714 138 K HN 0.046 nan 8.250 nan 0.000 0.438 139 R N 0.414 120.972 120.500 0.097 0.000 2.097 139 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 139 R C 2.336 178.765 176.300 0.215 0.000 1.135 139 R CA 1.748 57.944 56.100 0.161 0.000 0.934 139 R CB -0.904 29.534 30.300 0.231 0.000 0.846 139 R HN 0.210 nan 8.270 nan 0.000 0.431 140 F N 2.334 122.376 119.950 0.153 0.000 2.043 140 F HA -0.317 4.210 4.527 -0.000 0.000 0.297 140 F C 1.836 177.740 175.800 0.173 0.000 1.118 140 F CA 1.992 60.119 58.000 0.212 0.000 1.202 140 F CB -0.580 38.473 39.000 0.088 0.000 0.965 140 F HN 0.089 nan 8.300 nan 0.000 0.482 141 N N -1.198 117.557 118.700 0.093 0.000 2.000 141 N HA -0.328 4.411 4.740 -0.000 0.000 0.198 141 N C 1.863 177.363 175.510 -0.017 0.000 1.057 141 N CA 1.538 54.609 53.050 0.034 0.000 0.858 141 N CB -0.653 37.872 38.487 0.063 0.000 1.057 141 N HN 0.384 nan 8.380 nan 0.000 0.423 142 H N -0.219 118.829 119.070 -0.036 0.000 2.407 142 H HA -0.237 4.319 4.556 -0.000 0.000 0.293 142 H C 1.859 177.157 175.328 -0.051 0.000 1.122 142 H CA 2.026 58.052 56.048 -0.036 0.000 1.232 142 H CB -0.269 29.492 29.762 -0.003 0.000 1.361 142 H HN 0.298 nan 8.280 nan 0.000 0.498 143 F N 1.421 121.318 119.950 -0.089 0.000 2.051 143 F HA -0.156 4.370 4.527 -0.000 0.000 0.296 143 F C 2.184 177.841 175.800 -0.239 0.000 1.122 143 F CA 1.739 59.633 58.000 -0.178 0.000 1.201 143 F CB -0.354 38.498 39.000 -0.246 0.000 0.978 143 F HN 0.001 nan 8.300 nan 0.000 0.472 144 K N -0.022 120.155 120.400 -0.372 0.000 2.281 144 K HA -0.205 4.115 4.320 -0.000 0.000 0.203 144 K C 1.812 178.218 176.600 -0.324 0.000 1.046 144 K CA 1.695 57.739 56.287 -0.405 0.000 0.938 144 K CB -0.348 31.996 32.500 -0.260 0.000 0.737 144 K HN 0.572 nan 8.250 nan 0.000 0.458 145 Q N -0.409 119.218 119.800 -0.288 0.000 2.424 145 Q HA 0.012 4.352 4.340 -0.000 0.000 0.204 145 Q C 0.657 176.477 176.000 -0.299 0.000 0.933 145 Q CA 0.628 56.284 55.803 -0.246 0.000 0.929 145 Q CB 0.255 28.869 28.738 -0.206 0.000 1.037 145 Q HN 0.287 nan 8.270 nan 0.000 0.511 146 N N -0.684 117.783 118.700 -0.389 0.000 2.239 146 N HA -0.016 4.724 4.740 -0.000 0.000 0.208 146 N C 1.443 176.727 175.510 -0.377 0.000 1.200 146 N CA 0.291 53.127 53.050 -0.358 0.000 0.895 146 N CB 0.291 38.551 38.487 -0.379 0.000 1.085 146 N HN 0.315 nan 8.380 nan 0.000 0.500 147 C N 0.764 119.732 119.300 -0.552 0.000 2.409 147 C HA -0.048 4.412 4.460 -0.000 0.000 0.288 147 C C 1.785 176.579 174.990 -0.327 0.000 1.395 147 C CA 0.595 59.285 59.018 -0.547 0.000 1.792 147 C CB -1.363 25.755 27.740 -1.036 0.000 1.847 147 C HN 0.461 nan 8.230 nan 0.000 0.534 148 D N 1.974 122.210 120.400 -0.273 0.000 2.348 148 D HA -0.143 4.497 4.640 -0.000 0.000 0.216 148 D C 1.762 177.962 176.300 -0.165 0.000 0.970 148 D CA 0.942 54.835 54.000 -0.178 0.000 0.889 148 D CB -0.565 40.149 40.800 -0.143 0.000 0.912 148 D HN 0.803 nan 8.370 nan 0.000 0.524 149 K N 0.508 120.790 120.400 -0.197 0.000 2.446 149 K HA 0.246 4.566 4.320 -0.000 0.000 0.203 149 K C -0.080 176.395 176.600 -0.209 0.000 1.027 149 K CA -0.252 55.935 56.287 -0.167 0.000 1.166 149 K CB 0.161 32.572 32.500 -0.148 0.000 0.869 149 K HN 0.204 nan 8.250 nan 0.000 0.504 150 I N 1.342 121.738 120.570 -0.289 0.000 2.646 150 I HA 0.358 4.528 4.170 -0.000 0.000 0.299 150 I C -0.613 175.226 176.117 -0.465 0.000 1.036 150 I CA -1.416 59.616 61.300 -0.446 0.000 1.074 150 I CB 1.986 39.548 38.000 -0.730 0.000 1.258 150 I HN -0.036 nan 8.210 nan 0.000 0.430 151 I N 4.685 124.983 120.570 -0.453 0.000 2.436 151 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 151 I C -0.695 175.201 176.117 -0.368 0.000 1.010 151 I CA -0.476 60.650 61.300 -0.290 0.000 1.098 151 I CB 1.490 39.413 38.000 -0.128 0.000 1.266 151 I HN 0.296 nan 8.210 nan 0.000 0.434 152 F N 3.925 123.881 119.950 0.011 0.000 2.404 152 F HA 0.400 4.927 4.527 -0.000 0.000 0.345 152 F C 0.889 176.699 175.800 0.017 0.000 1.110 152 F CA -0.097 57.922 58.000 0.031 0.000 1.130 152 F CB 1.488 40.541 39.000 0.087 0.000 1.129 152 F HN 0.338 nan 8.300 nan 0.000 0.500 153 S N 1.138 116.949 115.700 0.184 0.000 2.536 153 S HA 0.628 5.098 4.470 -0.000 0.000 0.287 153 S C -0.647 173.989 174.600 0.061 0.000 1.101 153 S CA -0.653 57.597 58.200 0.084 0.000 0.950 153 S CB 1.064 64.274 63.200 0.016 0.000 1.056 153 S HN 0.607 nan 8.310 nan 0.000 0.481 154 S N 4.740 120.456 115.700 0.027 0.000 2.062 154 S HA 0.546 5.016 4.470 -0.000 0.000 0.163 154 S C -0.572 174.007 174.600 -0.035 0.000 1.612 154 S CA -0.699 57.496 58.200 -0.009 0.000 1.251 154 S CB -0.554 62.644 63.200 -0.002 0.000 1.174 154 S HN 0.572 nan 8.310 nan 0.000 0.428 155 L N 1.406 122.597 121.223 -0.052 0.000 2.301 155 L HA 0.555 4.894 4.340 -0.000 0.000 0.264 155 L C 0.252 177.080 176.870 -0.070 0.000 1.016 155 L CA -1.205 53.607 54.840 -0.047 0.000 0.821 155 L CB 1.094 43.133 42.059 -0.034 0.000 1.346 155 L HN 0.476 nan 8.230 nan 0.000 0.429 156 H N 1.464 120.440 119.070 -0.157 0.000 2.964 156 H HA -0.024 4.531 4.556 -0.000 0.000 0.328 156 H C 0.698 175.843 175.328 -0.305 0.000 1.030 156 H CA 0.078 55.991 56.048 -0.225 0.000 1.445 156 H CB 0.928 30.530 29.762 -0.266 0.000 1.449 156 H HN 0.552 nan 8.280 nan 0.000 0.581 157 F N 4.517 124.484 119.950 0.028 0.000 2.111 157 F HA -0.270 4.257 4.527 -0.000 0.000 0.300 157 F C 2.049 177.898 175.800 0.082 0.000 1.088 157 F CA 1.664 59.603 58.000 -0.102 0.000 1.243 157 F CB -0.596 38.243 39.000 -0.269 0.000 0.996 157 F HN 0.522 nan 8.300 nan 0.000 0.483 158 K N 0.132 120.210 120.400 -0.537 0.000 2.633 158 K HA -0.105 4.215 4.320 -0.000 0.000 0.193 158 K C 0.581 177.076 176.600 -0.175 0.000 1.033 158 K CA 1.685 57.761 56.287 -0.352 0.000 0.980 158 K CB -0.512 31.543 32.500 -0.742 0.000 0.800 158 K HN 0.522 nan 8.250 nan 0.000 0.493 159 D N 0.088 120.424 120.400 -0.107 0.000 2.403 159 D HA 0.005 4.645 4.640 -0.000 0.000 0.280 159 D C -0.217 176.064 176.300 -0.031 0.000 1.091 159 D CA -0.025 53.933 54.000 -0.070 0.000 0.884 159 D CB 0.497 41.252 40.800 -0.074 0.000 1.427 159 D HN -0.032 nan 8.370 nan 0.000 0.504 160 V N 3.090 122.988 119.914 -0.026 0.000 2.620 160 V HA -0.058 4.062 4.120 -0.000 0.000 0.250 160 V C 0.862 176.951 176.094 -0.009 0.000 0.990 160 V CA 0.606 62.890 62.300 -0.025 0.000 1.196 160 V CB -1.524 30.271 31.823 -0.047 0.000 1.075 160 V HN 0.184 nan 8.190 nan 0.000 0.473 161 K N 6.300 126.696 120.400 -0.006 0.000 2.430 161 K HA 0.233 4.553 4.320 -0.000 0.000 0.280 161 K C -0.223 176.382 176.600 0.009 0.000 1.063 161 K CA -0.137 56.154 56.287 0.006 0.000 1.071 161 K CB -0.157 32.346 32.500 0.005 0.000 0.899 161 K HN 0.513 nan 8.250 nan 0.000 0.473 162 I N 3.460 124.042 120.570 0.021 0.000 2.371 162 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 162 I C 0.606 176.744 176.117 0.035 0.000 1.028 162 I CA -1.535 59.780 61.300 0.025 0.000 1.345 162 I CB 0.386 38.410 38.000 0.039 0.000 1.407 162 I HN 0.585 nan 8.210 nan 0.000 0.501 163 L N 4.860 126.104 121.223 0.035 0.000 2.399 163 L HA 0.310 4.650 4.340 -0.000 0.000 0.265 163 L C -0.007 176.895 176.870 0.054 0.000 1.089 163 L CA -0.755 54.109 54.840 0.040 0.000 0.802 163 L CB 0.662 42.742 42.059 0.036 0.000 1.180 163 L HN 0.489 nan 8.230 nan 0.000 0.454 164 D N 0.953 121.385 120.400 0.054 0.000 2.348 164 D HA 0.417 5.057 4.640 -0.000 0.000 0.253 164 D C 0.776 177.115 176.300 0.066 0.000 1.161 164 D CA 1.021 55.059 54.000 0.062 0.000 0.876 164 D CB 1.108 41.940 40.800 0.053 0.000 1.160 164 D HN 0.755 nan 8.370 nan 0.000 0.459 165 G N 2.129 110.979 108.800 0.083 0.000 2.229 165 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.189 165 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.189 165 G C -0.244 174.736 174.900 0.132 0.000 1.000 165 G CA -0.109 45.046 45.100 0.091 0.000 0.663 165 G HN 0.638 nan 8.290 nan 0.000 0.493 166 D N -0.246 120.233 120.400 0.132 0.000 2.326 166 D HA 0.675 5.315 4.640 -0.000 0.000 0.248 166 D C -0.508 175.894 176.300 0.170 0.000 1.001 166 D CA -1.341 52.752 54.000 0.156 0.000 0.961 166 D CB 1.151 41.996 40.800 0.076 0.000 1.183 166 D HN 0.162 nan 8.370 nan 0.000 0.502 167 F N 0.457 120.333 119.950 -0.123 0.000 2.427 167 F HA 0.568 5.095 4.527 -0.000 0.000 0.346 167 F C -0.715 174.848 175.800 -0.395 0.000 1.120 167 F CA -1.423 56.423 58.000 -0.255 0.000 1.033 167 F CB 0.799 39.542 39.000 -0.428 0.000 1.126 167 F HN 0.430 nan 8.300 nan 0.000 0.462 168 V N 6.763 126.262 119.914 -0.691 0.000 2.407 168 V HA 0.378 4.498 4.120 -0.000 0.000 0.278 168 V C -1.972 173.569 176.094 -0.922 0.000 1.037 168 V CA -0.836 61.066 62.300 -0.662 0.000 0.900 168 V CB 0.989 32.697 31.823 -0.192 0.000 0.983 168 V HN 0.763 nan 8.190 nan 0.000 0.459 169 Y N 5.529 125.335 120.300 -0.824 0.000 2.356 169 Y HA 0.672 5.222 4.550 -0.000 0.000 0.334 169 Y C -0.430 175.454 175.900 -0.026 0.000 0.958 169 Y CA -1.582 56.286 58.100 -0.386 0.000 1.196 169 Y CB 1.549 39.921 38.460 -0.147 0.000 1.137 169 Y HN 0.436 nan 8.280 nan 0.000 0.485 170 V N 6.219 125.923 119.914 -0.349 0.000 2.427 170 V HA 0.316 4.436 4.120 -0.000 0.000 0.286 170 V C -0.751 175.025 176.094 -0.530 0.000 1.034 170 V CA -0.477 61.653 62.300 -0.284 0.000 0.893 170 V CB 1.599 33.368 31.823 -0.091 0.000 0.982 170 V HN 0.741 nan 8.190 nan 0.000 0.452 171 D N 5.739 125.862 120.400 -0.461 0.000 2.823 171 D HA 0.315 4.955 4.640 -0.000 0.000 0.255 171 D C -2.610 173.365 176.300 -0.541 0.000 1.257 171 D CA -0.875 52.904 54.000 -0.367 0.000 0.803 171 D CB 1.544 42.160 40.800 -0.307 0.000 1.384 171 D HN 0.354 nan 8.370 nan 0.000 0.541 172 P HA 0.482 nan 4.420 nan 0.000 0.297 172 P C -2.695 174.005 177.300 -1.001 0.000 1.307 172 P CA -1.662 60.514 63.100 -1.540 0.000 0.773 172 P CB 0.055 30.400 31.700 -2.259 0.000 1.265 173 P HA 0.061 nan 4.420 nan 0.000 0.268 173 P C -0.700 176.399 177.300 -0.335 0.000 1.204 173 P CA 0.562 63.249 63.100 -0.687 0.000 0.768 173 P CB -0.256 31.064 31.700 -0.633 0.000 0.842 174 Y N 2.741 122.956 120.300 -0.142 0.000 2.436 174 Y HA 0.103 4.653 4.550 -0.000 0.000 0.343 174 Y C 1.756 177.719 175.900 0.105 0.000 1.008 174 Y CA -0.700 57.388 58.100 -0.019 0.000 1.241 174 Y CB -0.532 37.921 38.460 -0.013 0.000 1.153 174 Y HN 0.357 nan 8.280 nan 0.000 0.521 175 L N 3.650 125.089 121.223 0.359 0.000 1.951 175 L HA -0.338 4.002 4.340 -0.000 0.000 0.222 175 L C 2.424 179.431 176.870 0.229 0.000 1.078 175 L CA 2.175 57.207 54.840 0.319 0.000 0.778 175 L CB -0.479 41.715 42.059 0.225 0.000 0.893 175 L HN 0.752 nan 8.230 nan 0.000 0.436 176 I N -2.005 118.680 120.570 0.192 0.000 2.315 176 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 176 I C 1.543 177.792 176.117 0.220 0.000 1.125 176 I CA 1.205 62.613 61.300 0.179 0.000 1.392 176 I CB -1.284 36.815 38.000 0.164 0.000 1.065 176 I HN 0.412 nan 8.210 nan 0.000 0.424 177 T N -0.298 114.416 114.554 0.266 0.000 2.862 177 T HA 0.598 4.948 4.350 -0.000 0.000 0.276 177 T C -0.144 174.661 174.700 0.176 0.000 0.974 177 T CA -0.580 61.688 62.100 0.279 0.000 0.966 177 T CB 2.223 71.269 68.868 0.297 0.000 1.072 177 T HN 0.030 nan 8.240 nan 0.000 0.538 178 V N 1.358 121.343 119.914 0.120 0.000 2.501 178 V HA 0.650 4.770 4.120 -0.000 0.000 0.277 178 V C 0.307 176.363 176.094 -0.065 0.000 1.004 178 V CA -0.693 61.627 62.300 0.034 0.000 0.862 178 V CB 0.453 32.300 31.823 0.039 0.000 1.035 178 V HN 1.355 nan 8.190 nan 0.000 0.448 179 A N 2.677 125.382 122.820 -0.192 0.000 2.247 179 A HA 0.578 4.898 4.320 -0.000 0.000 0.313 179 A C 1.091 178.427 177.584 -0.413 0.000 1.109 179 A CA 0.280 52.075 52.037 -0.404 0.000 0.890 179 A CB 0.707 19.224 19.000 -0.805 0.000 1.239 179 A HN 0.790 nan 8.150 nan 0.000 0.506 180 D N -1.439 118.676 120.400 -0.476 0.000 2.084 180 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 180 D C 1.419 177.580 176.300 -0.232 0.000 0.990 180 D CA 2.312 56.132 54.000 -0.300 0.000 0.826 180 D CB -0.370 40.294 40.800 -0.228 0.000 0.971 180 D HN 0.648 nan 8.370 nan 0.000 0.453 181 Y N 0.229 120.516 120.300 -0.021 0.000 2.736 181 Y HA 0.082 4.632 4.550 -0.000 0.000 0.298 181 Y C 1.140 177.094 175.900 0.089 0.000 1.156 181 Y CA 0.287 58.448 58.100 0.101 0.000 1.384 181 Y CB -2.005 36.605 38.460 0.251 0.000 0.976 181 Y HN 0.066 nan 8.280 nan 0.000 0.556 182 N N 1.592 120.393 118.700 0.168 0.000 2.609 182 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 182 N C 1.469 177.085 175.510 0.176 0.000 1.157 182 N CA 0.658 53.841 53.050 0.222 0.000 0.918 182 N CB -0.055 38.511 38.487 0.130 0.000 0.978 182 N HN 0.687 nan 8.380 nan 0.000 0.448 183 K N 0.048 120.446 120.400 -0.002 0.000 2.365 183 K HA -0.056 4.264 4.320 -0.000 0.000 0.199 183 K C 0.511 177.040 176.600 -0.118 0.000 1.045 183 K CA 0.958 57.156 56.287 -0.148 0.000 0.962 183 K CB -0.090 32.189 32.500 -0.368 0.000 0.759 183 K HN 0.064 nan 8.250 nan 0.000 0.469 184 F N 0.053 120.142 119.950 0.232 0.000 2.727 184 F HA 0.295 4.822 4.527 -0.000 0.000 0.302 184 F C 0.599 176.672 175.800 0.455 0.000 1.097 184 F CA -0.571 57.588 58.000 0.265 0.000 1.330 184 F CB 0.109 39.240 39.000 0.219 0.000 1.084 184 F HN 0.100 nan 8.300 nan 0.000 0.578 185 W N 0.459 121.886 121.300 0.211 0.000 2.647 185 W HA 0.513 5.173 4.660 -0.000 0.000 0.353 185 W C -0.065 176.517 176.519 0.105 0.000 1.080 185 W CA -0.584 56.853 57.345 0.155 0.000 1.208 185 W CB 1.931 31.465 29.460 0.124 0.000 1.396 185 W HN -0.139 nan 8.180 nan 0.000 0.573 186 S N 0.005 115.573 115.700 -0.221 0.000 2.636 186 S HA 0.139 4.609 4.470 -0.000 0.000 0.266 186 S C -0.023 174.322 174.600 -0.425 0.000 1.147 186 S CA -0.734 57.343 58.200 -0.206 0.000 0.815 186 S CB 1.831 64.969 63.200 -0.102 0.000 1.119 186 S HN 0.634 nan 8.310 nan 0.000 0.470 187 E N 0.579 120.641 120.200 -0.229 0.000 2.072 187 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 187 E C 0.827 177.283 176.600 -0.240 0.000 0.985 187 E CA 1.430 57.702 56.400 -0.213 0.000 0.801 187 E CB -0.232 29.406 29.700 -0.104 0.000 0.750 187 E HN 0.617 nan 8.360 nan 0.000 0.452 188 D N 0.645 120.934 120.400 -0.186 0.000 2.221 188 D HA -0.166 4.474 4.640 -0.000 0.000 0.204 188 D C 1.711 177.892 176.300 -0.199 0.000 0.982 188 D CA 0.887 54.802 54.000 -0.141 0.000 0.857 188 D CB 0.081 40.830 40.800 -0.085 0.000 0.934 188 D HN 0.185 nan 8.370 nan 0.000 0.475 189 E N 0.715 120.682 120.200 -0.389 0.000 2.086 189 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 189 E C 2.000 178.164 176.600 -0.726 0.000 0.975 189 E CA 0.400 56.451 56.400 -0.581 0.000 0.813 189 E CB -0.130 28.890 29.700 -1.133 0.000 0.768 189 E HN 0.191 nan 8.360 nan 0.000 0.457 190 E N 1.564 121.271 120.200 -0.821 0.000 2.097 190 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 190 E C 2.091 178.497 176.600 -0.323 0.000 1.000 190 E CA 2.495 58.620 56.400 -0.459 0.000 0.804 190 E CB -0.222 29.301 29.700 -0.294 0.000 0.740 190 E HN 0.193 nan 8.360 nan 0.000 0.454 191 K N 1.091 121.337 120.400 -0.256 0.000 1.973 191 K HA -0.175 4.145 4.320 -0.000 0.000 0.212 191 K C 1.976 178.508 176.600 -0.114 0.000 1.047 191 K CA 1.902 58.087 56.287 -0.169 0.000 0.937 191 K CB -1.542 30.896 32.500 -0.103 0.000 0.721 191 K HN 0.298 nan 8.250 nan 0.000 0.440 192 D N 0.464 120.847 120.400 -0.029 0.000 2.149 192 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 192 D C 1.962 178.336 176.300 0.123 0.000 1.001 192 D CA 1.625 55.684 54.000 0.097 0.000 0.849 192 D CB -0.342 40.584 40.800 0.210 0.000 0.939 192 D HN 0.273 nan 8.370 nan 0.000 0.449 193 L N 0.896 122.120 121.223 0.002 0.000 1.994 193 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 193 L C 2.304 178.999 176.870 -0.291 0.000 1.071 193 L CA 1.450 56.139 54.840 -0.253 0.000 0.745 193 L CB -0.696 41.111 42.059 -0.419 0.000 0.892 193 L HN 0.001 nan 8.230 nan 0.000 0.431 194 L N -0.434 120.532 121.223 -0.428 0.000 2.046 194 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 194 L C 2.418 179.199 176.870 -0.149 0.000 1.077 194 L CA 1.193 55.598 54.840 -0.726 0.000 0.747 194 L CB -0.878 40.472 42.059 -1.182 0.000 0.896 194 L HN 0.396 nan 8.230 nan 0.000 0.432 195 N N 0.478 119.166 118.700 -0.020 0.000 2.058 195 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 195 N C 1.925 177.528 175.510 0.157 0.000 1.037 195 N CA 1.330 54.465 53.050 0.142 0.000 0.848 195 N CB -0.421 38.123 38.487 0.096 0.000 1.021 195 N HN 0.275 nan 8.380 nan 0.000 0.422 196 L N 1.095 122.382 121.223 0.107 0.000 2.131 196 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 196 L C 2.130 179.064 176.870 0.106 0.000 1.092 196 L CA 0.880 55.793 54.840 0.122 0.000 0.759 196 L CB -0.214 41.938 42.059 0.155 0.000 0.903 196 L HN 0.120 nan 8.230 nan 0.000 0.435 197 L N -0.331 120.902 121.223 0.015 0.000 2.127 197 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 197 L C 2.150 179.154 176.870 0.223 0.000 1.089 197 L CA 1.213 55.979 54.840 -0.125 0.000 0.757 197 L CB -0.585 41.210 42.059 -0.441 0.000 0.899 197 L HN 0.399 nan 8.230 nan 0.000 0.434 198 D N -0.551 120.087 120.400 0.397 0.000 2.078 198 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 198 D C 2.290 178.801 176.300 0.351 0.000 0.990 198 D CA 1.549 55.846 54.000 0.495 0.000 0.827 198 D CB -0.155 40.900 40.800 0.425 0.000 0.975 198 D HN 0.141 nan 8.370 nan 0.000 0.451 199 S N 0.873 116.720 115.700 0.246 0.000 2.393 199 S HA -0.213 4.256 4.470 -0.000 0.000 0.234 199 S C 2.222 176.941 174.600 0.198 0.000 1.064 199 S CA 0.909 59.220 58.200 0.185 0.000 1.088 199 S CB -0.596 62.689 63.200 0.142 0.000 0.939 199 S HN 0.282 nan 8.310 nan 0.000 0.448 200 L N 1.511 122.872 121.223 0.231 0.000 2.127 200 L HA -0.177 4.162 4.340 -0.000 0.000 0.211 200 L C 2.489 179.529 176.870 0.282 0.000 1.089 200 L CA 1.249 56.238 54.840 0.249 0.000 0.757 200 L CB -0.680 41.551 42.059 0.287 0.000 0.899 200 L HN 0.496 nan 8.230 nan 0.000 0.434 201 N N 0.033 118.949 118.700 0.360 0.000 2.106 201 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 201 N C 1.277 176.890 175.510 0.173 0.000 1.029 201 N CA 1.408 54.627 53.050 0.281 0.000 0.848 201 N CB 0.129 38.870 38.487 0.424 0.000 1.007 201 N HN 0.256 nan 8.380 nan 0.000 0.423 202 D N 0.309 120.810 120.400 0.167 0.000 2.182 202 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 202 D C 1.253 177.607 176.300 0.090 0.000 0.986 202 D CA 0.954 55.019 54.000 0.108 0.000 0.847 202 D CB -0.052 40.810 40.800 0.104 0.000 0.942 202 D HN 0.241 nan 8.370 nan 0.000 0.467 203 R N -0.251 120.313 120.500 0.107 0.000 2.319 203 R HA 0.189 4.529 4.340 -0.000 0.000 0.204 203 R C 1.051 177.401 176.300 0.083 0.000 0.954 203 R CA 0.443 56.596 56.100 0.089 0.000 1.066 203 R CB 0.056 30.414 30.300 0.097 0.000 0.991 203 R HN 0.143 nan 8.270 nan 0.000 0.486 204 G N 1.719 110.569 108.800 0.084 0.000 2.225 204 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.267 204 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.267 204 G C 0.091 175.041 174.900 0.083 0.000 1.024 204 G CA 0.040 45.181 45.100 0.068 0.000 0.784 204 G HN 0.311 nan 8.290 nan 0.000 0.507 205 I N 0.703 121.343 120.570 0.117 0.000 2.312 205 I HA 0.252 4.421 4.170 -0.000 0.000 0.290 205 I C 0.499 176.721 176.117 0.175 0.000 1.008 205 I CA -1.006 60.382 61.300 0.147 0.000 1.226 205 I CB 1.111 39.208 38.000 0.162 0.000 1.371 205 I HN -0.147 nan 8.210 nan 0.000 0.468 206 K N 6.404 126.910 120.400 0.176 0.000 2.382 206 K HA 0.299 4.618 4.320 -0.000 0.000 0.275 206 K C -0.596 176.295 176.600 0.486 0.000 1.009 206 K CA 0.149 56.552 56.287 0.193 0.000 0.970 206 K CB 0.668 33.252 32.500 0.140 0.000 0.934 206 K HN 0.462 nan 8.250 nan 0.000 0.479 207 F N -2.169 118.049 119.950 0.447 0.000 2.626 207 F HA 0.707 5.234 4.527 -0.000 0.000 0.311 207 F C -0.372 175.785 175.800 0.596 0.000 1.088 207 F CA -1.734 56.517 58.000 0.419 0.000 0.949 207 F CB 1.492 40.581 39.000 0.148 0.000 1.322 207 F HN 0.387 nan 8.300 nan 0.000 0.461 208 G N 1.927 111.284 108.800 0.929 0.000 2.723 208 G HA2 0.606 4.566 3.960 -0.000 0.000 0.295 208 G HA3 0.606 4.566 3.960 -0.000 0.000 0.295 208 G C -2.596 172.835 174.900 0.886 0.000 1.464 208 G CA -0.819 44.900 45.100 1.032 0.000 1.012 208 G HN 1.023 nan 8.290 nan 0.000 0.522 209 L N 2.332 123.982 121.223 0.713 0.000 2.372 209 L HA 0.741 5.081 4.340 -0.000 0.000 0.274 209 L C -0.070 177.101 176.870 0.502 0.000 0.988 209 L CA -0.457 54.647 54.840 0.439 0.000 0.833 209 L CB 1.999 44.151 42.059 0.155 0.000 1.236 209 L HN 0.453 nan 8.230 nan 0.000 0.410 210 S N 4.420 120.379 115.700 0.430 0.000 2.554 210 S HA 0.681 5.151 4.470 -0.000 0.000 0.278 210 S C -0.533 174.147 174.600 0.133 0.000 1.242 210 S CA -0.402 57.998 58.200 0.333 0.000 1.051 210 S CB 0.544 63.960 63.200 0.361 0.000 0.986 210 S HN 0.833 nan 8.310 nan 0.000 0.502 211 N N 0.826 119.446 118.700 -0.134 0.000 3.465 211 N HA 0.254 4.994 4.740 -0.000 0.000 0.244 211 N C -2.020 173.052 175.510 -0.729 0.000 1.454 211 N CA -0.343 52.277 53.050 -0.717 0.000 0.865 211 N CB 1.170 39.477 38.487 -0.300 0.000 1.439 211 N HN 0.420 nan 8.380 nan 0.000 0.480 212 V N 0.727 120.151 119.914 -0.817 0.000 2.604 212 V HA 0.546 4.666 4.120 -0.000 0.000 0.305 212 V C 1.334 177.328 176.094 -0.167 0.000 1.043 212 V CA -0.714 61.350 62.300 -0.392 0.000 0.888 212 V CB 1.611 33.224 31.823 -0.349 0.000 0.995 212 V HN 0.649 nan 8.190 nan 0.000 0.429 213 L N 1.107 122.302 121.223 -0.046 0.000 2.249 213 L HA 0.347 4.686 4.340 -0.000 0.000 0.207 213 L C 0.670 177.567 176.870 0.046 0.000 1.090 213 L CA 1.069 55.924 54.840 0.026 0.000 0.802 213 L CB 0.133 42.245 42.059 0.087 0.000 0.947 213 L HN 0.785 nan 8.230 nan 0.000 0.453 214 E N -1.345 118.886 120.200 0.052 0.000 2.278 214 E HA 0.432 4.782 4.350 -0.000 0.000 0.272 214 E C -1.405 175.276 176.600 0.135 0.000 0.890 214 E CA -0.523 55.926 56.400 0.083 0.000 0.770 214 E CB 2.239 31.984 29.700 0.075 0.000 1.212 214 E HN -0.026 nan 8.360 nan 0.000 0.415 215 H N 0.992 120.069 119.070 0.013 0.000 2.954 215 H HA 0.283 4.839 4.556 -0.000 0.000 0.361 215 H C -0.676 174.695 175.328 0.072 0.000 1.122 215 H CA -0.568 55.464 56.048 -0.026 0.000 1.217 215 H CB 0.525 30.231 29.762 -0.093 0.000 1.776 215 H HN 0.599 nan 8.280 nan 0.000 0.533 216 H N 3.164 122.093 119.070 -0.235 0.000 2.776 216 H HA -0.190 4.365 4.556 -0.000 0.000 0.300 216 H C 1.406 176.678 175.328 -0.094 0.000 1.161 216 H CA 2.099 57.992 56.048 -0.259 0.000 1.147 216 H CB -1.276 28.250 29.762 -0.393 0.000 1.366 216 H HN 1.076 nan 8.280 nan 0.000 0.397 217 G N -2.781 106.065 108.800 0.076 0.000 2.313 217 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.215 217 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.215 217 G C 0.554 175.486 174.900 0.054 0.000 1.023 217 G CA 0.815 45.946 45.100 0.052 0.000 0.626 217 G HN 0.905 nan 8.290 nan 0.000 0.503 218 K N 0.519 120.961 120.400 0.070 0.000 2.416 218 K HA 0.926 5.246 4.320 -0.000 0.000 0.244 218 K C 0.158 176.803 176.600 0.074 0.000 1.044 218 K CA 0.401 56.728 56.287 0.066 0.000 0.972 218 K CB 0.558 33.099 32.500 0.068 0.000 1.286 218 K HN 1.483 nan 8.250 nan 0.000 0.500 219 E N -0.310 119.930 120.200 0.067 0.000 2.366 219 E HA 0.253 4.603 4.350 -0.000 0.000 0.278 219 E C -1.233 175.404 176.600 0.062 0.000 0.923 219 E CA -0.963 55.476 56.400 0.066 0.000 0.761 219 E CB 1.604 31.339 29.700 0.057 0.000 1.231 219 E HN 0.435 nan 8.360 nan 0.000 0.443 220 N N 2.447 121.184 118.700 0.060 0.000 2.645 220 N HA 0.074 4.814 4.740 -0.000 0.000 0.233 220 N C -0.128 175.416 175.510 0.058 0.000 1.058 220 N CA 0.083 53.166 53.050 0.055 0.000 0.942 220 N CB 0.953 39.468 38.487 0.047 0.000 1.210 220 N HN 0.618 nan 8.380 nan 0.000 0.512 221 T N 1.863 116.450 114.554 0.055 0.000 2.770 221 T HA -0.114 4.235 4.350 -0.000 0.000 0.263 221 T C 2.566 177.310 174.700 0.074 0.000 1.039 221 T CA 1.545 63.682 62.100 0.062 0.000 1.142 221 T CB -0.682 68.216 68.868 0.051 0.000 0.868 221 T HN 0.380 nan 8.240 nan 0.000 0.435 222 L N 1.666 122.923 121.223 0.056 0.000 2.064 222 L HA 0.080 4.420 4.340 -0.000 0.000 0.216 222 L C 3.228 180.163 176.870 0.109 0.000 1.077 222 L CA 2.890 57.765 54.840 0.059 0.000 0.766 222 L CB -2.184 39.877 42.059 0.005 0.000 0.890 222 L HN 0.577 nan 8.230 nan 0.000 0.435 223 L N -2.168 119.109 121.223 0.089 0.000 2.307 223 L HA 0.153 4.493 4.340 -0.000 0.000 0.211 223 L C 2.600 179.602 176.870 0.220 0.000 1.099 223 L CA 2.018 56.955 54.840 0.162 0.000 0.816 223 L CB -1.351 40.740 42.059 0.055 0.000 0.952 223 L HN 0.665 nan 8.230 nan 0.000 0.455 224 K N 0.210 120.696 120.400 0.144 0.000 2.160 224 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 224 K C 2.373 179.058 176.600 0.140 0.000 1.047 224 K CA 2.106 58.471 56.287 0.130 0.000 0.930 224 K CB -0.004 32.553 32.500 0.096 0.000 0.720 224 K HN 0.742 nan 8.250 nan 0.000 0.450 225 E N -0.257 120.036 120.200 0.155 0.000 2.057 225 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 225 E C 1.429 178.138 176.600 0.181 0.000 0.969 225 E CA 0.832 57.314 56.400 0.137 0.000 0.812 225 E CB -1.205 28.567 29.700 0.118 0.000 0.777 225 E HN 0.582 nan 8.360 nan 0.000 0.455 226 W N 2.411 123.745 121.300 0.058 0.000 2.325 226 W HA -0.277 4.383 4.660 -0.000 0.000 0.299 226 W C 2.557 179.161 176.519 0.142 0.000 1.215 226 W CA 3.283 60.684 57.345 0.094 0.000 1.244 226 W CB -0.024 29.491 29.460 0.090 0.000 1.140 226 W HN 0.354 nan 8.180 nan 0.000 0.523 227 S N 0.130 116.067 115.700 0.394 0.000 2.465 227 S HA -0.205 4.264 4.470 -0.000 0.000 0.241 227 S C 1.906 176.532 174.600 0.043 0.000 1.000 227 S CA 1.738 60.092 58.200 0.257 0.000 0.964 227 S CB -1.057 62.277 63.200 0.223 0.000 0.763 227 S HN 0.424 nan 8.310 nan 0.000 0.512 228 K N 2.159 122.545 120.400 -0.023 0.000 2.031 228 K HA 0.080 4.400 4.320 -0.000 0.000 0.205 228 K C 2.001 178.468 176.600 -0.221 0.000 1.049 228 K CA 1.409 57.642 56.287 -0.091 0.000 0.939 228 K CB -1.104 31.357 32.500 -0.065 0.000 0.717 228 K HN 0.624 nan 8.250 nan 0.000 0.438 229 K N -1.038 119.141 120.400 -0.368 0.000 2.293 229 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 229 K C 0.125 176.207 176.600 -0.863 0.000 1.045 229 K CA 1.288 57.182 56.287 -0.655 0.000 0.933 229 K CB -0.381 31.557 32.500 -0.937 0.000 0.736 229 K HN 0.622 nan 8.250 nan 0.000 0.463 230 Y N -0.668 119.416 120.300 -0.361 0.000 2.833 230 Y HA 0.201 4.751 4.550 -0.000 0.000 0.319 230 Y C 0.626 176.299 175.900 -0.378 0.000 1.254 230 Y CA -1.538 56.342 58.100 -0.366 0.000 1.138 230 Y CB 0.458 38.712 38.460 -0.343 0.000 1.352 230 Y HN -0.236 nan 8.280 nan 0.000 0.546 231 N N -0.753 117.709 118.700 -0.396 0.000 2.292 231 N HA 0.535 5.274 4.740 -0.000 0.000 0.278 231 N C -1.572 173.702 175.510 -0.392 0.000 1.289 231 N CA -0.053 52.641 53.050 -0.594 0.000 0.934 231 N CB 0.324 37.965 38.487 -1.410 0.000 1.069 231 N HN 0.294 nan 8.380 nan 0.000 0.513 232 V N -2.141 117.586 119.914 -0.310 0.000 2.946 232 V HA 0.531 4.651 4.120 -0.000 0.000 0.258 232 V C -1.519 174.560 176.094 -0.024 0.000 1.726 232 V CA -0.727 61.490 62.300 -0.138 0.000 0.940 232 V CB 1.489 33.211 31.823 -0.169 0.000 1.309 232 V HN 0.725 nan 8.190 nan 0.000 0.458 233 K N 3.105 123.483 120.400 -0.037 0.000 3.157 233 K HA 0.435 4.755 4.320 -0.000 0.000 0.173 233 K C -0.209 176.408 176.600 0.028 0.000 1.127 233 K CA -0.582 55.727 56.287 0.036 0.000 0.849 233 K CB 0.258 32.769 32.500 0.017 0.000 1.038 233 K HN 0.853 nan 8.250 nan 0.000 0.603 234 H N 1.090 120.216 119.070 0.093 0.000 3.193 234 H HA -0.040 4.515 4.556 -0.000 0.000 0.306 234 H C 0.786 176.156 175.328 0.070 0.000 0.960 234 H CA 1.164 57.255 56.048 0.073 0.000 1.375 234 H CB 0.713 30.507 29.762 0.055 0.000 1.321 234 H HN 0.486 nan 8.280 nan 0.000 0.578 235 L N 2.253 123.572 121.223 0.159 0.000 2.685 235 L HA 0.050 4.390 4.340 -0.000 0.000 0.235 235 L C 1.829 178.749 176.870 0.083 0.000 1.070 235 L CA 0.570 55.472 54.840 0.105 0.000 0.888 235 L CB -0.266 41.838 42.059 0.075 0.000 1.203 235 L HN 0.662 nan 8.230 nan 0.000 0.499 251 G N 0.876 109.736 108.800 0.100 0.000 2.268 251 G HA2 0.275 4.235 3.960 -0.000 0.000 0.257 251 G HA3 0.275 4.235 3.960 -0.000 0.000 0.257 251 G C 0.261 175.240 174.900 0.132 0.000 0.827 251 G CA 1.265 46.423 45.100 0.098 0.000 0.960 251 G HN 0.649 nan 8.290 nan 0.000 0.353 252 T N 1.013 115.647 114.554 0.133 0.000 2.867 252 T HA 0.503 4.853 4.350 -0.000 0.000 0.282 252 T C -0.011 174.708 174.700 0.031 0.000 1.000 252 T CA -0.628 61.533 62.100 0.102 0.000 1.042 252 T CB 0.999 nan 68.868 nan 0.000 0.973 252 T HN 0.467 nan 8.240 nan 0.000 0.465 253 D N 2.144 122.565 120.400 0.035 0.000 2.411 253 D HA 0.465 5.105 4.640 -0.000 0.000 0.225 253 D C 0.300 176.618 176.300 0.030 0.000 1.156 253 D CA 0.141 54.180 54.000 0.065 0.000 0.874 253 D CB 0.203 41.069 40.800 0.110 0.000 1.034 253 D HN 0.716 nan 8.370 nan 0.000 0.502 254 E N 2.229 122.446 120.200 0.029 0.000 2.223 254 E HA 0.536 4.886 4.350 -0.000 0.000 0.282 254 E C 0.017 176.640 176.600 0.039 0.000 1.046 254 E CA -0.599 55.799 56.400 -0.003 0.000 0.857 254 E CB 0.841 30.551 29.700 0.017 0.000 1.055 254 E HN 0.464 nan 8.360 nan 0.000 0.409 255 V N -1.022 118.892 119.914 -0.000 0.000 3.141 255 V HA 0.822 4.942 4.120 -0.000 0.000 0.312 255 V C -0.926 175.250 176.094 0.137 0.000 1.157 255 V CA -1.126 61.175 62.300 0.001 0.000 1.041 255 V CB 1.983 33.733 31.823 -0.121 0.000 1.071 255 V HN 0.802 nan 8.190 nan 0.000 0.441 256 Y N 2.279 122.574 120.300 -0.009 0.000 2.402 256 Y HA 0.690 5.240 4.550 -0.000 0.000 0.325 256 Y C -0.682 175.359 175.900 0.235 0.000 1.009 256 Y CA -2.016 56.144 58.100 0.100 0.000 1.278 256 Y CB 0.918 39.380 38.460 0.003 0.000 1.105 256 Y HN 0.708 nan 8.280 nan 0.000 0.476 257 I N 8.363 129.038 120.570 0.175 0.000 2.342 257 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 257 I C -0.579 175.599 176.117 0.102 0.000 1.010 257 I CA -0.326 61.034 61.300 0.101 0.000 1.308 257 I CB 0.344 38.478 38.000 0.222 0.000 1.400 257 I HN 0.522 nan 8.210 nan 0.000 0.488 258 F N 4.338 124.162 119.950 -0.209 0.000 2.831 258 F HA 0.632 5.159 4.527 -0.000 0.000 0.318 258 F C -1.347 174.297 175.800 -0.261 0.000 1.174 258 F CA -1.255 56.598 58.000 -0.246 0.000 0.918 258 F CB 0.833 39.488 39.000 -0.574 0.000 1.364 258 F HN 0.464 nan 8.300 nan 0.000 0.475 259 N N 0.000 118.532 118.700 -0.281 0.000 1.763 259 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 259 N CA 0.000 52.889 53.050 -0.268 0.000 0.885 259 N CB 0.000 38.253 38.487 -0.390 0.000 1.341 259 N HN 0.000 nan 8.380 nan 0.000 0.667