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 1yf3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLGAIAYTGN KQSLLPELKS HFPKYNRFVD LFCGGLSVSL NVNGPVLAND DATA SEQUENCE IQEPIIEMYK RLINVSWDDV LKVIKQYKLS KTSKEEFLKL REDYNKTRDP DATA SEQUENCE LLLYVLHFHG FSNMIRINYK GNFTTPFGKR TINKNSEKRF NHFKQNCDKI DATA SEQUENCE IFSSLHFKDV KILDGDFVYV DPPYLITVAD YNKFWSEDEE KDLLNLLDSL DATA SEQUENCE NDRGIKFGLS NVLEHHGKEN TLLKEWSKKY NVKHLNKKYV FNIYHSKEKN 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 0.000 176.231 176.300 -0.116 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 1 M CB 0.000 32.545 32.600 -0.091 0.000 1.302 2 L N 1.270 122.342 121.223 -0.252 0.000 2.483 2 L HA 0.499 4.838 4.340 -0.003 0.000 0.276 2 L C 0.819 177.699 176.870 0.017 0.000 1.213 2 L CA 0.029 54.774 54.840 -0.158 0.000 0.843 2 L CB 0.102 42.001 42.059 -0.266 0.000 1.107 2 L HN 0.829 nan 8.230 nan 0.000 0.487 3 G N 0.319 109.170 108.800 0.086 0.000 2.471 3 G HA2 0.499 4.458 3.960 -0.003 0.000 0.332 3 G HA3 0.499 4.458 3.960 -0.003 0.000 0.332 3 G C 0.613 175.626 174.900 0.187 0.000 1.176 3 G CA -0.014 45.166 45.100 0.133 0.000 0.949 3 G HN 0.786 nan 8.290 nan 0.000 0.488 4 A N 0.078 123.002 122.820 0.173 0.000 1.940 4 A HA 0.184 4.502 4.320 -0.003 0.000 0.219 4 A C 1.173 178.892 177.584 0.226 0.000 1.176 4 A CA 1.763 53.912 52.037 0.187 0.000 0.631 4 A CB -0.771 18.234 19.000 0.010 0.000 0.814 4 A HN 1.157 nan 8.150 nan 0.000 0.446 5 I N -6.087 114.606 120.570 0.204 0.000 3.006 5 I HA 0.726 4.895 4.170 -0.003 0.000 0.306 5 I C -0.023 176.259 176.117 0.275 0.000 1.250 5 I CA -1.208 60.231 61.300 0.232 0.000 0.996 5 I CB 1.781 39.818 38.000 0.061 0.000 1.261 5 I HN 0.092 nan 8.210 nan 0.000 0.442 6 A N 2.744 125.750 122.820 0.311 0.000 2.520 6 A HA 0.434 4.753 4.320 -0.003 0.000 0.235 6 A C -1.137 176.664 177.584 0.362 0.000 1.065 6 A CA 0.838 53.039 52.037 0.273 0.000 0.764 6 A CB -0.106 19.024 19.000 0.217 0.000 1.002 6 A HN 0.781 nan 8.150 nan 0.000 0.502 7 Y N -0.185 120.192 120.300 0.128 0.000 2.376 7 Y HA 0.260 4.808 4.550 -0.003 0.000 0.321 7 Y C 0.202 176.188 175.900 0.143 0.000 1.189 7 Y CA -0.223 57.964 58.100 0.144 0.000 1.069 7 Y CB 1.413 39.965 38.460 0.153 0.000 1.292 7 Y HN 0.751 nan 8.280 nan 0.000 0.430 8 T N 4.123 118.614 114.554 -0.106 0.000 2.908 8 T HA 0.357 4.705 4.350 -0.003 0.000 0.301 8 T C 0.944 175.751 174.700 0.177 0.000 1.019 8 T CA 1.833 63.920 62.100 -0.023 0.000 1.152 8 T CB 0.055 68.799 68.868 -0.206 0.000 0.966 8 T HN 1.318 nan 8.240 nan 0.000 0.540 9 G N 3.416 112.314 108.800 0.163 0.000 2.176 9 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.252 9 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.252 9 G C 0.082 175.110 174.900 0.214 0.000 1.024 9 G CA 0.128 45.346 45.100 0.196 0.000 0.755 9 G HN 1.072 nan 8.290 nan 0.000 0.507 10 N N -0.994 117.844 118.700 0.229 0.000 2.399 10 N HA 0.502 5.241 4.740 -0.003 0.000 0.250 10 N C 0.770 176.374 175.510 0.157 0.000 1.272 10 N CA -0.277 52.901 53.050 0.213 0.000 0.928 10 N CB 0.613 39.228 38.487 0.212 0.000 1.158 10 N HN -0.037 nan 8.380 nan 0.000 0.463 11 K N 0.333 120.815 120.400 0.137 0.000 2.498 11 K HA 0.086 4.404 4.320 -0.003 0.000 0.207 11 K C 0.688 177.320 176.600 0.053 0.000 1.033 11 K CA 0.036 56.389 56.287 0.109 0.000 1.138 11 K CB 0.084 32.667 32.500 0.139 0.000 0.860 11 K HN 0.656 nan 8.250 nan 0.000 0.490 12 Q N 0.223 120.055 119.800 0.052 0.000 2.077 12 Q HA -0.145 4.193 4.340 -0.003 0.000 0.206 12 Q C 1.647 177.644 176.000 -0.005 0.000 0.989 12 Q CA 1.843 57.657 55.803 0.017 0.000 0.853 12 Q CB -0.079 28.673 28.738 0.023 0.000 0.907 12 Q HN 0.161 nan 8.270 nan 0.000 0.418 13 S N 0.832 116.537 115.700 0.008 0.000 2.368 13 S HA -0.052 4.416 4.470 -0.003 0.000 0.224 13 S C 1.930 176.519 174.600 -0.019 0.000 1.029 13 S CA 0.857 59.054 58.200 -0.005 0.000 0.988 13 S CB -0.093 63.113 63.200 0.010 0.000 0.838 13 S HN 0.258 nan 8.310 nan 0.000 0.462 14 L N 0.872 122.091 121.223 -0.006 0.000 2.341 14 L HA 0.044 4.382 4.340 -0.003 0.000 0.214 14 L C 2.200 179.014 176.870 -0.093 0.000 1.115 14 L CA 0.138 54.961 54.840 -0.028 0.000 0.820 14 L CB -0.448 41.623 42.059 0.020 0.000 0.944 14 L HN 0.252 nan 8.230 nan 0.000 0.452 15 L N 1.361 122.530 121.223 -0.090 0.000 2.010 15 L HA -0.200 4.138 4.340 -0.003 0.000 0.219 15 L C -0.450 176.279 176.870 -0.234 0.000 1.077 15 L CA 2.485 57.233 54.840 -0.154 0.000 0.773 15 L CB -1.594 40.403 42.059 -0.103 0.000 0.892 15 L HN 0.089 nan 8.230 nan 0.000 0.436 16 P HA -0.211 nan 4.420 nan 0.000 0.215 16 P C 1.478 178.613 177.300 -0.274 0.000 1.157 16 P CA 1.759 64.738 63.100 -0.202 0.000 0.874 16 P CB 0.014 31.630 31.700 -0.139 0.000 0.790 17 E N -0.209 119.845 120.200 -0.244 0.000 2.047 17 E HA -0.144 4.205 4.350 -0.003 0.000 0.191 17 E C 1.908 178.245 176.600 -0.437 0.000 0.987 17 E CA 1.237 57.473 56.400 -0.274 0.000 0.799 17 E CB -1.253 28.359 29.700 -0.147 0.000 0.752 17 E HN 0.099 nan 8.360 nan 0.000 0.449 18 L N 0.339 121.262 121.223 -0.499 0.000 2.079 18 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 18 L C 2.553 178.529 176.870 -1.490 0.000 1.081 18 L CA 1.517 55.848 54.840 -0.849 0.000 0.752 18 L CB -0.446 41.216 42.059 -0.661 0.000 0.896 18 L HN 0.111 nan 8.230 nan 0.000 0.433 19 K N 0.085 119.736 120.400 -1.250 0.000 2.063 19 K HA -0.175 4.143 4.320 -0.003 0.000 0.208 19 K C 2.362 178.506 176.600 -0.760 0.000 1.048 19 K CA 1.766 57.321 56.287 -1.220 0.000 0.928 19 K CB -0.295 31.895 32.500 -0.517 0.000 0.713 19 K HN 0.407 nan 8.250 nan 0.000 0.442 20 S N 0.864 116.201 115.700 -0.605 0.000 2.407 20 S HA -0.208 4.260 4.470 -0.003 0.000 0.235 20 S C 1.611 175.927 174.600 -0.474 0.000 1.036 20 S CA 1.247 59.151 58.200 -0.493 0.000 1.013 20 S CB -0.521 62.350 63.200 -0.549 0.000 0.820 20 S HN 0.333 nan 8.310 nan 0.000 0.476 21 H N -0.106 118.734 119.070 -0.382 0.000 2.539 21 H HA 0.356 4.911 4.556 -0.003 0.000 0.269 21 H C -0.253 175.043 175.328 -0.053 0.000 0.980 21 H CA -0.403 55.475 56.048 -0.283 0.000 1.152 21 H CB -0.239 29.218 29.762 -0.508 0.000 1.407 21 H HN 0.368 nan 8.280 nan 0.000 0.564 22 F N 2.443 122.324 119.950 -0.114 0.000 2.471 22 F HA 0.221 4.746 4.527 -0.002 0.000 0.353 22 F C -1.386 174.245 175.800 -0.281 0.000 1.113 22 F CA -3.097 54.746 58.000 -0.261 0.000 1.262 22 F CB -0.019 38.909 39.000 -0.120 0.000 1.146 22 F HN 0.015 nan 8.300 nan 0.000 0.578 23 P HA 0.247 nan 4.420 nan 0.000 0.293 23 P C -0.781 176.454 177.300 -0.109 0.000 1.304 23 P CA -0.845 62.175 63.100 -0.134 0.000 0.767 23 P CB 0.747 32.376 31.700 -0.120 0.000 1.247 24 K N -0.088 120.259 120.400 -0.089 0.000 2.118 24 K HA 0.409 4.727 4.320 -0.003 0.000 0.264 24 K C -0.989 175.558 176.600 -0.087 0.000 1.000 24 K CA -0.328 55.838 56.287 -0.202 0.000 0.929 24 K CB 0.233 32.656 32.500 -0.128 0.000 1.021 24 K HN 0.512 nan 8.250 nan 0.000 0.463 25 Y N -0.636 119.687 120.300 0.038 0.000 2.689 25 Y HA 0.293 4.842 4.550 -0.002 0.000 0.333 25 Y C -0.256 175.687 175.900 0.072 0.000 1.208 25 Y CA -1.321 56.823 58.100 0.074 0.000 1.055 25 Y CB 0.771 39.313 38.460 0.137 0.000 1.304 25 Y HN 0.600 nan 8.280 nan 0.000 0.455 26 N N 0.018 118.919 118.700 0.335 0.000 2.415 26 N HA 0.132 4.870 4.740 -0.003 0.000 0.174 26 N C -0.446 175.212 175.510 0.246 0.000 1.048 26 N CA 0.330 53.511 53.050 0.218 0.000 0.895 26 N CB 0.544 39.110 38.487 0.131 0.000 1.036 26 N HN 0.532 nan 8.380 nan 0.000 0.449 27 R N 0.276 120.933 120.500 0.262 0.000 2.522 27 R HA 0.157 4.495 4.340 -0.003 0.000 0.273 27 R C -2.004 174.282 176.300 -0.025 0.000 1.133 27 R CA -0.562 55.619 56.100 0.136 0.000 0.969 27 R CB -0.039 30.299 30.300 0.063 0.000 1.235 27 R HN 0.064 nan 8.270 nan 0.000 0.433 28 F N 4.432 124.208 119.950 -0.289 0.000 2.404 28 F HA 0.453 4.978 4.527 -0.003 0.000 0.345 28 F C -0.575 175.064 175.800 -0.268 0.000 1.110 28 F CA -0.306 57.391 58.000 -0.504 0.000 1.130 28 F CB 1.140 39.785 39.000 -0.592 0.000 1.129 28 F HN 0.135 nan 8.300 nan 0.000 0.500 29 V N 5.657 125.199 119.914 -0.621 0.000 2.349 29 V HA 0.169 4.288 4.120 -0.003 0.000 0.284 29 V C -0.766 175.105 176.094 -0.372 0.000 1.014 29 V CA -0.756 61.337 62.300 -0.345 0.000 0.826 29 V CB 1.239 32.890 31.823 -0.287 0.000 1.009 29 V HN 0.611 nan 8.190 nan 0.000 0.431 30 D N 4.150 124.536 120.400 -0.025 0.000 2.524 30 D HA 0.169 4.808 4.640 -0.003 0.000 0.222 30 D C 0.937 177.262 176.300 0.042 0.000 1.142 30 D CA -0.391 53.691 54.000 0.136 0.000 0.973 30 D CB 1.269 42.248 40.800 0.298 0.000 1.025 30 D HN 0.357 nan 8.370 nan 0.000 0.519 31 L N 2.765 123.980 121.223 -0.014 0.000 2.129 31 L HA -0.071 4.267 4.340 -0.003 0.000 0.212 31 L C 0.389 177.071 176.870 -0.314 0.000 1.087 31 L CA 1.570 56.335 54.840 -0.125 0.000 0.757 31 L CB -0.243 41.778 42.059 -0.062 0.000 0.896 31 L HN 0.261 nan 8.230 nan 0.000 0.434 32 F N -1.813 118.062 119.950 -0.124 0.000 2.564 32 F HA 0.220 4.746 4.527 -0.003 0.000 0.329 32 F C 1.632 177.375 175.800 -0.094 0.000 1.458 32 F CA -0.774 57.134 58.000 -0.154 0.000 1.117 32 F CB -0.926 37.906 39.000 -0.279 0.000 1.383 32 F HN 0.072 nan 8.300 nan 0.000 0.571 33 C N -0.755 118.601 119.300 0.093 0.000 2.376 33 C HA 0.143 4.602 4.460 -0.003 0.000 0.275 33 C C 2.213 177.188 174.990 -0.025 0.000 1.200 33 C CA 0.897 59.963 59.018 0.080 0.000 1.756 33 C CB -1.174 26.623 27.740 0.096 0.000 2.050 33 C HN 1.004 nan 8.230 nan 0.000 0.460 34 G N 0.663 109.394 108.800 -0.115 0.000 2.543 34 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.286 34 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.286 34 G C 0.875 175.338 174.900 -0.728 0.000 1.153 34 G CA 0.782 45.560 45.100 -0.536 0.000 0.968 34 G HN 1.544 nan 8.290 nan 0.000 0.544 35 G N -0.411 107.905 108.800 -0.807 0.000 2.985 35 G HA2 0.489 4.447 3.960 -0.003 0.000 0.209 35 G HA3 0.489 4.447 3.960 -0.003 0.000 0.209 35 G C 1.039 175.876 174.900 -0.106 0.000 1.165 35 G CA 1.002 45.898 45.100 -0.341 0.000 0.776 35 G HN 1.736 nan 8.290 nan 0.000 0.541 36 L N 0.189 121.351 121.223 -0.103 0.000 4.759 36 L HA -0.283 4.056 4.340 -0.003 0.000 0.419 36 L C 2.389 179.254 176.870 -0.007 0.000 1.093 36 L CA 0.433 55.236 54.840 -0.062 0.000 1.037 36 L CB -2.319 39.658 42.059 -0.138 0.000 2.095 36 L HN 0.431 nan 8.230 nan 0.000 0.739 37 S N -1.404 114.309 115.700 0.021 0.000 2.465 37 S HA -0.077 4.391 4.470 -0.003 0.000 0.241 37 S C 1.408 176.012 174.600 0.007 0.000 1.000 37 S CA 1.347 59.570 58.200 0.039 0.000 0.964 37 S CB 0.053 63.285 63.200 0.054 0.000 0.763 37 S HN 0.356 nan 8.310 nan 0.000 0.512 38 V N 1.054 120.966 119.914 -0.003 0.000 2.436 38 V HA 0.010 4.129 4.120 -0.003 0.000 0.240 38 V C 2.782 178.791 176.094 -0.142 0.000 1.040 38 V CA 1.514 63.778 62.300 -0.060 0.000 1.052 38 V CB -1.022 30.781 31.823 -0.034 0.000 0.707 38 V HN 0.497 nan 8.190 nan 0.000 0.469 39 S N 0.596 116.237 115.700 -0.100 0.000 2.383 39 S HA -0.130 4.339 4.470 -0.003 0.000 0.229 39 S C 1.854 176.316 174.600 -0.229 0.000 1.030 39 S CA 1.540 59.629 58.200 -0.185 0.000 1.002 39 S CB -0.370 62.754 63.200 -0.127 0.000 0.829 39 S HN 0.433 nan 8.310 nan 0.000 0.467 40 L N 1.113 122.244 121.223 -0.153 0.000 2.313 40 L HA 0.053 4.392 4.340 -0.003 0.000 0.214 40 L C 0.838 177.620 176.870 -0.146 0.000 1.119 40 L CA 0.663 55.402 54.840 -0.168 0.000 0.809 40 L CB -0.271 41.739 42.059 -0.082 0.000 0.933 40 L HN 0.261 nan 8.230 nan 0.000 0.449 41 N N 0.065 118.698 118.700 -0.111 0.000 2.389 41 N HA 0.153 4.892 4.740 -0.003 0.000 0.260 41 N C -0.341 175.092 175.510 -0.128 0.000 1.191 41 N CA 0.178 53.183 53.050 -0.075 0.000 0.885 41 N CB 1.394 39.875 38.487 -0.009 0.000 1.162 41 N HN 0.102 nan 8.380 nan 0.000 0.512 42 V N -2.230 117.556 119.914 -0.213 0.000 3.141 42 V HA 0.568 4.687 4.120 -0.003 0.000 0.312 42 V C -0.340 175.680 176.094 -0.123 0.000 1.157 42 V CA -1.215 60.970 62.300 -0.191 0.000 1.041 42 V CB 1.359 32.889 31.823 -0.489 0.000 1.071 42 V HN -0.118 nan 8.190 nan 0.000 0.441 43 N N 1.166 119.874 118.700 0.013 0.000 2.518 43 N HA 0.550 5.289 4.740 -0.003 0.000 0.266 43 N C 0.370 175.959 175.510 0.132 0.000 1.196 43 N CA 0.678 53.749 53.050 0.036 0.000 0.947 43 N CB 1.050 39.531 38.487 -0.012 0.000 1.098 43 N HN 1.161 nan 8.380 nan 0.000 0.450 44 G N 0.829 109.662 108.800 0.056 0.000 2.543 44 G HA2 0.415 4.373 3.960 -0.003 0.000 0.290 44 G HA3 0.415 4.373 3.960 -0.003 0.000 0.290 44 G C -2.297 172.700 174.900 0.160 0.000 1.310 44 G CA -0.892 44.253 45.100 0.075 0.000 1.025 44 G HN 0.355 nan 8.290 nan 0.000 0.502 45 P HA 0.381 nan 4.420 nan 0.000 0.274 45 P C -0.698 176.636 177.300 0.056 0.000 1.231 45 P CA -0.350 62.781 63.100 0.052 0.000 0.790 45 P CB 1.371 33.095 31.700 0.040 0.000 0.951 46 V N 2.826 122.725 119.914 -0.025 0.000 2.680 46 V HA 0.396 4.515 4.120 -0.003 0.000 0.309 46 V C -0.521 175.522 176.094 -0.086 0.000 1.052 46 V CA -0.634 61.648 62.300 -0.028 0.000 0.908 46 V CB 1.920 33.663 31.823 -0.132 0.000 1.001 46 V HN 0.314 nan 8.190 nan 0.000 0.431 47 L N 4.400 125.601 121.223 -0.037 0.000 2.366 47 L HA 0.824 5.163 4.340 -0.003 0.000 0.266 47 L C 0.150 176.971 176.870 -0.082 0.000 1.010 47 L CA -0.426 54.363 54.840 -0.086 0.000 0.879 47 L CB 0.796 42.819 42.059 -0.059 0.000 1.228 47 L HN 0.741 nan 8.230 nan 0.000 0.439 48 A N 4.280 126.989 122.820 -0.185 0.000 2.252 48 A HA 0.633 4.952 4.320 -0.003 0.000 0.309 48 A C -0.384 177.199 177.584 -0.002 0.000 1.285 48 A CA -0.412 51.557 52.037 -0.112 0.000 0.900 48 A CB -0.019 18.826 19.000 -0.259 0.000 1.157 48 A HN 0.797 nan 8.150 nan 0.000 0.536 49 N N 1.765 120.468 118.700 0.005 0.000 2.272 49 N HA 0.557 5.296 4.740 -0.003 0.000 0.305 49 N C -1.734 173.748 175.510 -0.047 0.000 1.103 49 N CA -0.434 52.610 53.050 -0.009 0.000 0.791 49 N CB 1.839 40.280 38.487 -0.077 0.000 1.356 49 N HN 0.579 nan 8.380 nan 0.000 0.486 50 D N 2.790 123.162 120.400 -0.046 0.000 2.717 50 D HA 0.162 4.800 4.640 -0.003 0.000 0.223 50 D C 0.418 176.654 176.300 -0.107 0.000 1.240 50 D CA -0.479 53.461 54.000 -0.101 0.000 0.801 50 D CB 1.861 42.648 40.800 -0.022 0.000 1.556 50 D HN 0.592 nan 8.370 nan 0.000 0.462 51 I N 1.540 122.006 120.570 -0.174 0.000 2.252 51 I HA -0.140 4.029 4.170 -0.003 0.000 0.245 51 I C 0.790 176.868 176.117 -0.065 0.000 1.102 51 I CA 0.973 62.204 61.300 -0.115 0.000 1.385 51 I CB 0.153 38.073 38.000 -0.133 0.000 1.064 51 I HN 0.348 nan 8.210 nan 0.000 0.414 52 Q N 1.624 121.337 119.800 -0.144 0.000 2.388 52 Q HA -0.009 4.330 4.340 -0.003 0.000 0.246 52 Q C 1.266 177.270 176.000 0.007 0.000 1.246 52 Q CA 0.411 56.194 55.803 -0.032 0.000 0.895 52 Q CB 0.536 29.248 28.738 -0.042 0.000 1.510 52 Q HN 0.516 nan 8.270 nan 0.000 0.503 53 E N 4.857 125.085 120.200 0.046 0.000 2.077 53 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 53 E C -0.575 176.031 176.600 0.010 0.000 0.989 53 E CA 1.298 57.716 56.400 0.031 0.000 0.800 53 E CB -1.627 nan 29.700 nan 0.000 0.746 53 E HN 0.560 nan 8.360 nan 0.000 0.452 54 P HA -0.121 nan 4.420 nan 0.000 0.217 54 P C 1.505 178.770 177.300 -0.059 0.000 1.148 54 P CA 1.215 64.348 63.100 0.056 0.000 0.828 54 P CB -0.114 31.682 31.700 0.160 0.000 0.783 55 I N -0.816 119.682 120.570 -0.121 0.000 2.333 55 I HA -0.149 4.019 4.170 -0.003 0.000 0.246 55 I C 2.452 178.209 176.117 -0.601 0.000 1.106 55 I CA 0.832 61.925 61.300 -0.345 0.000 1.411 55 I CB -0.478 37.367 38.000 -0.257 0.000 1.082 55 I HN -0.175 nan 8.210 nan 0.000 0.420 56 I N 0.728 121.108 120.570 -0.315 0.000 2.286 56 I HA -0.223 3.946 4.170 -0.003 0.000 0.248 56 I C 2.496 178.476 176.117 -0.229 0.000 1.115 56 I CA 1.480 62.657 61.300 -0.204 0.000 1.392 56 I CB -1.167 36.847 38.000 0.023 0.000 1.065 56 I HN 0.283 nan 8.210 nan 0.000 0.418 57 E N 0.104 120.209 120.200 -0.159 0.000 2.153 57 E HA -0.217 4.131 4.350 -0.003 0.000 0.194 57 E C 2.109 178.612 176.600 -0.163 0.000 0.988 57 E CA 0.833 57.167 56.400 -0.110 0.000 0.811 57 E CB -0.302 29.374 29.700 -0.040 0.000 0.746 57 E HN 0.500 nan 8.360 nan 0.000 0.466 58 M N -0.520 118.922 119.600 -0.263 0.000 2.099 58 M HA -0.183 4.295 4.480 -0.003 0.000 0.262 58 M C 1.934 178.048 176.300 -0.309 0.000 1.067 58 M CA 1.501 56.630 55.300 -0.285 0.000 1.124 58 M CB -0.192 32.189 32.600 -0.364 0.000 1.353 58 M HN 0.102 nan 8.290 nan 0.000 0.410 59 Y N 0.447 120.501 120.300 -0.410 0.000 2.128 59 Y HA -0.279 4.270 4.550 -0.002 0.000 0.284 59 Y C 2.412 177.997 175.900 -0.525 0.000 1.154 59 Y CA 1.166 58.898 58.100 -0.614 0.000 1.149 59 Y CB -0.363 37.525 38.460 -0.952 0.000 0.976 59 Y HN 0.242 nan 8.280 nan 0.000 0.505 60 K N -0.061 120.142 120.400 -0.328 0.000 2.103 60 K HA -0.237 4.082 4.320 -0.003 0.000 0.207 60 K C 2.121 178.691 176.600 -0.050 0.000 1.048 60 K CA 1.590 57.781 56.287 -0.159 0.000 0.930 60 K CB -0.216 32.240 32.500 -0.072 0.000 0.716 60 K HN 0.055 nan 8.250 nan 0.000 0.444 61 R N 1.571 122.028 120.500 -0.072 0.000 2.090 61 R HA 0.012 4.351 4.340 -0.003 0.000 0.228 61 R C 1.896 178.189 176.300 -0.012 0.000 1.110 61 R CA 1.060 57.141 56.100 -0.031 0.000 0.973 61 R CB -0.512 29.763 30.300 -0.042 0.000 0.869 61 R HN 0.135 nan 8.270 nan 0.000 0.440 62 L N 0.067 121.246 121.223 -0.073 0.000 2.127 62 L HA -0.145 4.193 4.340 -0.003 0.000 0.211 62 L C 2.190 179.163 176.870 0.173 0.000 1.089 62 L CA 1.215 56.023 54.840 -0.053 0.000 0.757 62 L CB -0.452 41.334 42.059 -0.455 0.000 0.899 62 L HN 0.197 nan 8.230 nan 0.000 0.434 63 I N 0.200 120.903 120.570 0.222 0.000 2.399 63 I HA -0.310 3.859 4.170 -0.003 0.000 0.254 63 I C 1.039 177.234 176.117 0.131 0.000 1.146 63 I CA 1.271 62.690 61.300 0.197 0.000 1.412 63 I CB -0.249 37.837 38.000 0.144 0.000 1.076 63 I HN 0.401 nan 8.210 nan 0.000 0.432 64 N N 0.496 119.266 118.700 0.117 0.000 2.401 64 N HA 0.180 4.918 4.740 -0.003 0.000 0.264 64 N C -0.527 175.059 175.510 0.126 0.000 1.238 64 N CA 0.155 53.268 53.050 0.105 0.000 0.889 64 N CB 1.385 39.917 38.487 0.074 0.000 1.196 64 N HN 0.141 nan 8.380 nan 0.000 0.511 65 V N -1.775 118.253 119.914 0.189 0.000 2.876 65 V HA 0.762 4.880 4.120 -0.003 0.000 0.312 65 V C 0.302 176.617 176.094 0.368 0.000 1.085 65 V CA -0.831 61.595 62.300 0.211 0.000 0.945 65 V CB 1.820 33.741 31.823 0.164 0.000 1.017 65 V HN 0.137 nan 8.190 nan 0.000 0.428 66 S N 3.459 119.322 115.700 0.271 0.000 2.730 66 S HA 0.362 4.830 4.470 -0.003 0.000 0.284 66 S C 0.626 175.323 174.600 0.162 0.000 1.153 66 S CA -0.340 58.061 58.200 0.335 0.000 0.995 66 S CB 1.345 64.675 63.200 0.217 0.000 1.058 66 S HN 1.141 nan 8.310 nan 0.000 0.552 67 W N 0.856 122.114 121.300 -0.071 0.000 2.402 67 W HA -0.133 4.525 4.660 -0.003 0.000 0.286 67 W C 0.848 177.290 176.519 -0.128 0.000 1.221 67 W CA 1.555 58.706 57.345 -0.324 0.000 1.257 67 W CB -0.307 29.050 29.460 -0.171 0.000 1.120 67 W HN 0.747 nan 8.180 nan 0.000 0.551 68 D N 0.694 121.084 120.400 -0.016 0.000 2.123 68 D HA -0.194 4.445 4.640 -0.003 0.000 0.196 68 D C 1.441 177.663 176.300 -0.131 0.000 0.992 68 D CA 1.656 55.611 54.000 -0.075 0.000 0.833 68 D CB -0.489 40.325 40.800 0.024 0.000 0.954 68 D HN 0.145 nan 8.370 nan 0.000 0.455 69 D N 0.035 120.386 120.400 -0.082 0.000 2.182 69 D HA -0.104 4.534 4.640 -0.003 0.000 0.201 69 D C 2.250 178.470 176.300 -0.133 0.000 0.986 69 D CA 0.338 54.300 54.000 -0.063 0.000 0.847 69 D CB -0.139 40.661 40.800 -0.000 0.000 0.942 69 D HN 0.121 nan 8.370 nan 0.000 0.467 70 V N 0.780 120.523 119.914 -0.285 0.000 2.323 70 V HA -0.153 3.965 4.120 -0.003 0.000 0.244 70 V C 2.589 178.434 176.094 -0.415 0.000 1.041 70 V CA 0.945 63.018 62.300 -0.379 0.000 1.025 70 V CB -0.410 30.975 31.823 -0.729 0.000 0.656 70 V HN 0.193 nan 8.190 nan 0.000 0.451 71 L N 0.024 120.912 121.223 -0.558 0.000 2.191 71 L HA -0.193 4.145 4.340 -0.003 0.000 0.212 71 L C 2.549 179.317 176.870 -0.170 0.000 1.103 71 L CA 1.651 56.269 54.840 -0.370 0.000 0.769 71 L CB -0.607 41.251 42.059 -0.334 0.000 0.908 71 L HN 0.353 nan 8.230 nan 0.000 0.438 72 K N 0.254 120.572 120.400 -0.137 0.000 2.097 72 K HA -0.143 4.176 4.320 -0.003 0.000 0.206 72 K C 1.981 178.567 176.600 -0.023 0.000 1.049 72 K CA 1.212 57.462 56.287 -0.062 0.000 0.933 72 K CB 0.099 32.571 32.500 -0.046 0.000 0.717 72 K HN 0.081 nan 8.250 nan 0.000 0.442 73 V N 1.447 121.351 119.914 -0.016 0.000 2.453 73 V HA -0.212 3.907 4.120 -0.003 0.000 0.247 73 V C 2.207 178.366 176.094 0.109 0.000 1.048 73 V CA 1.482 63.827 62.300 0.075 0.000 1.049 73 V CB -0.270 31.585 31.823 0.053 0.000 0.672 73 V HN 0.321 nan 8.190 nan 0.000 0.457 74 I N 0.651 121.230 120.570 0.015 0.000 2.226 74 I HA -0.233 3.936 4.170 -0.003 0.000 0.245 74 I C 2.870 179.016 176.117 0.048 0.000 1.100 74 I CA 1.908 63.226 61.300 0.030 0.000 1.374 74 I CB -0.582 37.422 38.000 0.006 0.000 1.057 74 I HN 0.366 nan 8.210 nan 0.000 0.413 75 K N 0.538 120.947 120.400 0.016 0.000 2.155 75 K HA -0.195 4.124 4.320 -0.003 0.000 0.203 75 K C 1.933 178.536 176.600 0.006 0.000 1.052 75 K CA 1.518 57.810 56.287 0.008 0.000 0.948 75 K CB -0.940 nan 32.500 nan 0.000 0.728 75 K HN 0.538 nan 8.250 nan 0.000 0.448 76 Q N -1.490 118.316 119.800 0.011 0.000 2.079 76 Q HA -0.125 4.213 4.340 -0.003 0.000 0.200 76 Q C 1.278 177.197 176.000 -0.134 0.000 0.974 76 Q CA 1.775 57.539 55.803 -0.065 0.000 0.840 76 Q CB -0.132 28.559 28.738 -0.077 0.000 0.898 76 Q HN 0.750 nan 8.270 nan 0.000 0.430 77 Y N 0.545 120.809 120.300 -0.061 0.000 2.466 77 Y HA 0.229 4.777 4.550 -0.003 0.000 0.272 77 Y C -0.069 175.792 175.900 -0.065 0.000 1.169 77 Y CA 0.132 58.189 58.100 -0.072 0.000 1.285 77 Y CB 0.476 38.875 38.460 -0.102 0.000 1.078 77 Y HN 0.015 nan 8.280 nan 0.000 0.523 78 K N 0.719 121.160 120.400 0.068 0.000 3.156 78 K HA -0.220 4.098 4.320 -0.003 0.000 0.266 78 K C -0.697 175.931 176.600 0.047 0.000 0.966 78 K CA 0.243 56.554 56.287 0.039 0.000 0.719 78 K CB -1.957 30.551 32.500 0.013 0.000 1.333 78 K HN 0.364 nan 8.250 nan 0.000 0.468 79 L N 0.873 122.127 121.223 0.051 0.000 2.397 79 L HA 0.243 4.582 4.340 -0.003 0.000 0.271 79 L C 1.046 178.007 176.870 0.152 0.000 1.148 79 L CA 0.070 54.931 54.840 0.036 0.000 0.825 79 L CB 1.212 43.165 42.059 -0.177 0.000 1.117 79 L HN 0.459 nan 8.230 nan 0.000 0.456 80 S N 0.715 116.542 115.700 0.212 0.000 2.752 80 S HA 0.329 4.798 4.470 -0.003 0.000 0.284 80 S C 0.124 174.935 174.600 0.353 0.000 1.189 80 S CA -0.820 57.518 58.200 0.229 0.000 0.835 80 S CB 1.439 64.719 63.200 0.134 0.000 1.192 80 S HN 0.635 nan 8.310 nan 0.000 0.506 81 K N -0.028 120.525 120.400 0.256 0.000 2.362 81 K HA 0.055 4.374 4.320 -0.003 0.000 0.200 81 K C 1.234 178.077 176.600 0.405 0.000 1.046 81 K CA 1.520 57.965 56.287 0.265 0.000 0.952 81 K CB -0.681 31.876 32.500 0.094 0.000 0.753 81 K HN 0.721 nan 8.250 nan 0.000 0.466 82 T N -2.040 112.695 114.554 0.302 0.000 3.084 82 T HA 0.069 4.417 4.350 -0.003 0.000 0.270 82 T C 0.663 175.404 174.700 0.069 0.000 1.008 82 T CA -0.344 61.893 62.100 0.229 0.000 0.900 82 T CB 0.186 69.129 68.868 0.125 0.000 1.084 82 T HN 0.139 nan 8.240 nan 0.000 0.538 83 S N 1.167 116.862 115.700 -0.009 0.000 3.983 83 S HA 0.309 4.778 4.470 -0.003 0.000 0.194 83 S C 1.212 175.485 174.600 -0.544 0.000 1.464 83 S CA -0.769 57.328 58.200 -0.172 0.000 1.021 83 S CB 0.573 63.740 63.200 -0.054 0.000 1.424 83 S HN 0.499 nan 8.310 nan 0.000 0.473 84 K N 1.612 121.632 120.400 -0.633 0.000 2.026 84 K HA -0.202 4.116 4.320 -0.003 0.000 0.208 84 K C 1.956 178.402 176.600 -0.256 0.000 1.048 84 K CA 1.707 57.563 56.287 -0.720 0.000 0.929 84 K CB -0.231 32.101 32.500 -0.280 0.000 0.713 84 K HN 0.502 nan 8.250 nan 0.000 0.439 85 E N 1.060 121.176 120.200 -0.140 0.000 2.058 85 E HA -0.214 4.134 4.350 -0.003 0.000 0.194 85 E C 1.610 178.189 176.600 -0.036 0.000 0.997 85 E CA 2.041 58.410 56.400 -0.053 0.000 0.801 85 E CB -0.024 29.654 29.700 -0.036 0.000 0.746 85 E HN 0.372 nan 8.360 nan 0.000 0.450 86 E N -0.621 119.548 120.200 -0.051 0.000 2.106 86 E HA -0.079 4.270 4.350 -0.003 0.000 0.192 86 E C 1.712 178.296 176.600 -0.026 0.000 0.984 86 E CA 0.961 57.359 56.400 -0.003 0.000 0.806 86 E CB -0.434 29.273 29.700 0.011 0.000 0.750 86 E HN 0.369 nan 8.360 nan 0.000 0.458 87 F N 0.937 120.750 119.950 -0.228 0.000 2.171 87 F HA -0.152 4.373 4.527 -0.002 0.000 0.300 87 F C 1.601 177.356 175.800 -0.076 0.000 1.090 87 F CA 1.276 59.163 58.000 -0.188 0.000 1.293 87 F CB -0.053 38.802 39.000 -0.242 0.000 1.013 87 F HN -0.043 nan 8.300 nan 0.000 0.486 88 L N 0.010 121.203 121.223 -0.049 0.000 2.093 88 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 88 L C 2.639 179.442 176.870 -0.111 0.000 1.085 88 L CA 1.109 55.907 54.840 -0.070 0.000 0.755 88 L CB -0.776 41.316 42.059 0.055 0.000 0.904 88 L HN 0.037 nan 8.230 nan 0.000 0.435 89 K N 0.722 121.086 120.400 -0.059 0.000 2.026 89 K HA -0.186 4.133 4.320 -0.003 0.000 0.208 89 K C 2.115 178.702 176.600 -0.022 0.000 1.048 89 K CA 1.527 57.817 56.287 0.006 0.000 0.929 89 K CB -0.578 31.973 32.500 0.085 0.000 0.713 89 K HN 0.109 nan 8.250 nan 0.000 0.439 90 L N 1.577 122.699 121.223 -0.170 0.000 2.079 90 L HA -0.137 4.201 4.340 -0.003 0.000 0.210 90 L C 2.543 179.193 176.870 -0.366 0.000 1.081 90 L CA 1.807 56.366 54.840 -0.469 0.000 0.752 90 L CB -0.488 41.088 42.059 -0.805 0.000 0.896 90 L HN 0.148 nan 8.230 nan 0.000 0.433 91 R N -0.442 119.808 120.500 -0.417 0.000 2.081 91 R HA -0.166 4.172 4.340 -0.003 0.000 0.235 91 R C 2.286 178.547 176.300 -0.064 0.000 1.131 91 R CA 1.782 57.711 56.100 -0.285 0.000 0.960 91 R CB -0.367 29.747 30.300 -0.310 0.000 0.856 91 R HN 0.567 nan 8.270 nan 0.000 0.436 92 E N 1.318 121.482 120.200 -0.060 0.000 2.051 92 E HA -0.222 4.126 4.350 -0.003 0.000 0.192 92 E C 1.660 178.254 176.600 -0.010 0.000 0.991 92 E CA 1.685 58.077 56.400 -0.012 0.000 0.799 92 E CB -0.776 28.921 29.700 -0.006 0.000 0.748 92 E HN 0.484 nan 8.360 nan 0.000 0.449 93 D N -0.932 119.467 120.400 -0.001 0.000 2.104 93 D HA -0.143 4.496 4.640 -0.003 0.000 0.194 93 D C 1.873 178.165 176.300 -0.013 0.000 0.994 93 D CA 1.680 55.691 54.000 0.018 0.000 0.830 93 D CB -0.563 40.296 40.800 0.098 0.000 0.959 93 D HN 0.587 nan 8.370 nan 0.000 0.452 94 Y N 2.195 122.427 120.300 -0.113 0.000 2.181 94 Y HA -0.189 4.359 4.550 -0.002 0.000 0.288 94 Y C 1.857 177.724 175.900 -0.056 0.000 1.146 94 Y CA 1.475 59.509 58.100 -0.110 0.000 1.164 94 Y CB -0.354 37.992 38.460 -0.191 0.000 0.982 94 Y HN -0.110 nan 8.280 nan 0.000 0.515 95 N N 0.280 118.894 118.700 -0.142 0.000 2.272 95 N HA -0.151 4.587 4.740 -0.003 0.000 0.185 95 N C 1.578 176.964 175.510 -0.207 0.000 1.014 95 N CA 1.252 54.201 53.050 -0.168 0.000 0.870 95 N CB -0.109 38.386 38.487 0.012 0.000 0.975 95 N HN 0.381 nan 8.380 nan 0.000 0.433 96 K N -0.053 120.250 120.400 -0.161 0.000 2.078 96 K HA 0.063 4.381 4.320 -0.003 0.000 0.203 96 K C 2.169 178.678 176.600 -0.152 0.000 1.043 96 K CA 1.280 57.492 56.287 -0.125 0.000 0.960 96 K CB -0.848 31.610 32.500 -0.071 0.000 0.761 96 K HN 0.364 nan 8.250 nan 0.000 0.448 97 T N -1.263 113.196 114.554 -0.157 0.000 3.014 97 T HA 0.011 4.360 4.350 -0.003 0.000 0.263 97 T C 0.582 175.166 174.700 -0.194 0.000 1.078 97 T CA 0.040 62.061 62.100 -0.133 0.000 1.135 97 T CB 0.093 68.921 68.868 -0.066 0.000 0.895 97 T HN 0.061 nan 8.240 nan 0.000 0.480 98 R N 1.530 121.792 120.500 -0.398 0.000 3.531 98 R HA -0.112 4.227 4.340 -0.003 0.000 0.280 98 R C -0.676 175.554 176.300 -0.117 0.000 1.130 98 R CA 0.740 56.538 56.100 -0.502 0.000 0.757 98 R CB -2.895 27.214 30.300 -0.317 0.000 1.218 98 R HN 0.661 nan 8.270 nan 0.000 0.454 99 D N 0.997 121.395 120.400 -0.003 0.000 2.358 99 D HA 0.123 4.761 4.640 -0.003 0.000 0.258 99 D C -1.176 175.239 176.300 0.191 0.000 1.223 99 D CA -2.012 52.038 54.000 0.084 0.000 0.886 99 D CB 1.004 41.849 40.800 0.075 0.000 1.120 99 D HN 0.027 nan 8.370 nan 0.000 0.482 100 P HA -0.153 nan 4.420 nan 0.000 0.218 100 P C 1.498 178.814 177.300 0.026 0.000 1.148 100 P CA 0.408 63.557 63.100 0.082 0.000 0.822 100 P CB 0.221 31.928 31.700 0.012 0.000 0.784 101 L N -1.042 120.204 121.223 0.038 0.000 2.141 101 L HA -0.087 4.251 4.340 -0.003 0.000 0.209 101 L C 2.039 178.931 176.870 0.037 0.000 1.094 101 L CA 1.649 56.516 54.840 0.045 0.000 0.763 101 L CB -1.199 40.889 42.059 0.047 0.000 0.908 101 L HN -0.108 nan 8.230 nan 0.000 0.437 102 L N -1.208 120.024 121.223 0.015 0.000 2.201 102 L HA -0.166 4.173 4.340 -0.003 0.000 0.212 102 L C 2.360 179.083 176.870 -0.245 0.000 1.105 102 L CA 0.649 55.443 54.840 -0.077 0.000 0.775 102 L CB -0.545 41.511 42.059 -0.005 0.000 0.913 102 L HN 0.366 nan 8.230 nan 0.000 0.440 103 L N -1.160 119.865 121.223 -0.331 0.000 2.109 103 L HA -0.212 4.126 4.340 -0.003 0.000 0.207 103 L C 2.404 179.083 176.870 -0.319 0.000 1.086 103 L CA 1.618 56.067 54.840 -0.653 0.000 0.760 103 L CB -0.671 40.919 42.059 -0.782 0.000 0.910 103 L HN 0.131 nan 8.230 nan 0.000 0.437 104 Y N -0.650 119.489 120.300 -0.268 0.000 2.242 104 Y HA -0.150 4.398 4.550 -0.003 0.000 0.291 104 Y C 2.225 178.081 175.900 -0.072 0.000 1.137 104 Y CA 1.893 59.878 58.100 -0.191 0.000 1.181 104 Y CB -0.365 38.018 38.460 -0.128 0.000 0.989 104 Y HN 0.022 nan 8.280 nan 0.000 0.527 105 V N 0.052 119.943 119.914 -0.039 0.000 2.667 105 V HA -0.258 3.860 4.120 -0.003 0.000 0.252 105 V C 2.418 178.548 176.094 0.059 0.000 1.065 105 V CA 1.467 63.789 62.300 0.036 0.000 1.083 105 V CB -0.629 31.193 31.823 -0.002 0.000 0.692 105 V HN 0.410 nan 8.190 nan 0.000 0.468 106 L N 0.310 121.440 121.223 -0.155 0.000 2.005 106 L HA -0.190 4.148 4.340 -0.003 0.000 0.207 106 L C 2.819 179.731 176.870 0.069 0.000 1.072 106 L CA 2.133 56.858 54.840 -0.191 0.000 0.744 106 L CB -0.865 40.716 42.059 -0.796 0.000 0.895 106 L HN 0.571 nan 8.230 nan 0.000 0.433 107 H N -0.302 118.668 119.070 -0.167 0.000 2.426 107 H HA -0.264 4.290 4.556 -0.003 0.000 0.298 107 H C 1.986 177.313 175.328 -0.002 0.000 1.107 107 H CA 1.747 57.775 56.048 -0.033 0.000 1.298 107 H CB -0.875 28.787 29.762 -0.166 0.000 1.377 107 H HN 0.375 nan 8.280 nan 0.000 0.519 108 F N 0.666 120.257 119.950 -0.599 0.000 2.333 108 F HA -0.115 4.411 4.527 -0.002 0.000 0.300 108 F C 1.604 177.117 175.800 -0.478 0.000 1.083 108 F CA 1.020 58.630 58.000 -0.651 0.000 1.395 108 F CB 0.071 38.742 39.000 -0.549 0.000 1.056 108 F HN 0.358 nan 8.300 nan 0.000 0.529 109 H N -1.758 117.392 119.070 0.134 0.000 2.827 109 H HA 0.245 4.799 4.556 -0.003 0.000 0.269 109 H C 1.256 176.582 175.328 -0.002 0.000 1.031 109 H CA 0.041 56.179 56.048 0.149 0.000 1.202 109 H CB -0.181 29.841 29.762 0.433 0.000 1.511 109 H HN 0.047 nan 8.280 nan 0.000 0.517 110 G N -0.166 108.796 108.800 0.269 0.000 2.616 110 G HA2 0.160 4.119 3.960 -0.003 0.000 0.268 110 G HA3 0.160 4.119 3.960 -0.003 0.000 0.268 110 G C -0.682 174.248 174.900 0.051 0.000 1.213 110 G CA -0.640 44.607 45.100 0.245 0.000 0.926 110 G HN 0.254 nan 8.290 nan 0.000 0.523 111 F N 0.861 120.769 119.950 -0.071 0.000 2.546 111 F HA 0.217 4.742 4.527 -0.002 0.000 0.388 111 F C 1.327 177.094 175.800 -0.055 0.000 1.051 111 F CA 0.788 58.724 58.000 -0.106 0.000 1.130 111 F CB 0.031 38.981 39.000 -0.082 0.000 1.044 111 F HN 0.524 nan 8.300 nan 0.000 0.553 112 S N 3.269 118.647 115.700 -0.537 0.000 3.476 112 S HA -0.342 4.126 4.470 -0.003 0.000 0.309 112 S C 0.436 174.962 174.600 -0.123 0.000 1.222 112 S CA 0.984 58.951 58.200 -0.388 0.000 0.922 112 S CB -2.302 60.640 63.200 -0.431 0.000 1.023 112 S HN 1.033 nan 8.310 nan 0.000 0.591 113 N N -0.806 117.860 118.700 -0.057 0.000 2.725 113 N HA -0.186 4.552 4.740 -0.003 0.000 0.249 113 N C -0.305 175.307 175.510 0.169 0.000 1.103 113 N CA 1.038 54.114 53.050 0.043 0.000 0.707 113 N CB -0.676 37.831 38.487 0.033 0.000 1.043 113 N HN 0.421 nan 8.380 nan 0.000 0.553 114 M N 0.912 120.597 119.600 0.142 0.000 2.277 114 M HA 0.364 4.842 4.480 -0.003 0.000 0.350 114 M C 0.414 176.835 176.300 0.202 0.000 1.180 114 M CA -0.214 55.164 55.300 0.131 0.000 1.103 114 M CB 0.949 33.590 32.600 0.070 0.000 1.577 114 M HN 0.035 nan 8.290 nan 0.000 0.459 115 I N 3.685 124.360 120.570 0.174 0.000 2.388 115 I HA 0.293 4.461 4.170 -0.003 0.000 0.281 115 I C -0.041 176.119 176.117 0.073 0.000 1.046 115 I CA -0.300 61.147 61.300 0.244 0.000 1.187 115 I CB 0.416 38.582 38.000 0.275 0.000 1.351 115 I HN 0.483 nan 8.210 nan 0.000 0.472 116 R N 7.183 127.591 120.500 -0.154 0.000 2.246 116 R HA 0.621 4.960 4.340 -0.003 0.000 0.332 116 R C -0.824 175.422 176.300 -0.089 0.000 0.974 116 R CA -0.528 55.507 56.100 -0.108 0.000 0.837 116 R CB 1.621 31.831 30.300 -0.150 0.000 1.145 116 R HN 0.518 nan 8.270 nan 0.000 0.467 117 I N 3.734 124.360 120.570 0.093 0.000 2.389 117 I HA 0.156 4.324 4.170 -0.003 0.000 0.288 117 I C 0.144 176.359 176.117 0.162 0.000 0.999 117 I CA -1.110 60.286 61.300 0.160 0.000 1.129 117 I CB 1.513 39.661 38.000 0.246 0.000 1.288 117 I HN 0.613 nan 8.210 nan 0.000 0.444 118 N N 5.498 124.283 118.700 0.143 0.000 2.285 118 N HA -0.049 4.690 4.740 -0.003 0.000 0.262 118 N C 0.916 176.564 175.510 0.230 0.000 1.299 118 N CA 0.004 53.165 53.050 0.185 0.000 0.930 118 N CB 0.093 38.709 38.487 0.216 0.000 1.157 118 N HN 0.671 nan 8.380 nan 0.000 0.532 119 Y N -3.191 117.112 120.300 0.005 0.000 2.293 119 Y HA 0.130 4.676 4.550 -0.006 0.000 0.291 119 Y C 1.282 177.198 175.900 0.026 0.000 1.137 119 Y CA 0.455 58.557 58.100 0.003 0.000 1.202 119 Y CB -0.080 38.365 38.460 -0.024 0.000 0.990 119 Y HN 0.162 nan 8.280 nan 0.000 0.537 120 K N 1.136 121.277 120.400 -0.433 0.000 2.504 120 K HA 0.066 4.384 4.320 -0.003 0.000 0.195 120 K C 1.468 177.988 176.600 -0.133 0.000 1.036 120 K CA 0.806 56.842 56.287 -0.418 0.000 0.984 120 K CB -0.519 31.718 32.500 -0.439 0.000 0.788 120 K HN 0.734 nan 8.250 nan 0.000 0.488 121 G N 1.712 110.507 108.800 -0.010 0.000 2.132 121 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.234 121 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.234 121 G C -0.204 174.761 174.900 0.109 0.000 0.989 121 G CA -0.235 44.903 45.100 0.064 0.000 0.676 121 G HN 0.264 nan 8.290 nan 0.000 0.522 122 N N -0.369 118.397 118.700 0.110 0.000 2.456 122 N HA 0.543 5.281 4.740 -0.003 0.000 0.296 122 N C -0.649 175.025 175.510 0.273 0.000 1.102 122 N CA -0.605 52.552 53.050 0.178 0.000 0.924 122 N CB 1.280 39.822 38.487 0.092 0.000 1.186 122 N HN 0.122 nan 8.380 nan 0.000 0.492 123 F N 1.580 121.650 119.950 0.200 0.000 2.444 123 F HA 0.119 4.644 4.527 -0.003 0.000 0.360 123 F C 1.618 177.490 175.800 0.120 0.000 1.106 123 F CA -0.090 58.001 58.000 0.152 0.000 1.170 123 F CB 0.548 39.619 39.000 0.118 0.000 1.113 123 F HN 0.505 nan 8.300 nan 0.000 0.521 124 T N 0.089 114.498 114.554 -0.242 0.000 3.023 124 T HA 0.101 4.449 4.350 -0.003 0.000 0.253 124 T C 0.704 175.274 174.700 -0.216 0.000 1.038 124 T CA -0.018 62.001 62.100 -0.135 0.000 0.962 124 T CB -0.556 68.273 68.868 -0.065 0.000 1.018 124 T HN 0.455 nan 8.240 nan 0.000 0.521 125 T N 5.031 119.212 114.554 -0.622 0.000 2.908 125 T HA 0.249 4.597 4.350 -0.003 0.000 0.301 125 T C -2.455 172.351 174.700 0.177 0.000 1.019 125 T CA -0.474 61.449 62.100 -0.294 0.000 1.152 125 T CB 0.593 69.201 68.868 -0.433 0.000 0.966 125 T HN 0.257 nan 8.240 nan 0.000 0.540 126 P HA 0.257 nan 4.420 nan 0.000 0.276 126 P C -0.136 177.217 177.300 0.088 0.000 1.244 126 P CA -0.885 62.343 63.100 0.214 0.000 0.801 126 P CB 0.384 32.095 31.700 0.019 0.000 1.006 127 F N 1.226 120.952 119.950 -0.373 0.000 2.595 127 F HA 0.303 4.828 4.527 -0.003 0.000 0.359 127 F C 1.250 176.852 175.800 -0.329 0.000 1.147 127 F CA 0.779 58.168 58.000 -1.018 0.000 1.341 127 F CB 0.095 38.705 39.000 -0.650 0.000 1.104 127 F HN 0.382 nan 8.300 nan 0.000 0.603 128 G N 3.304 111.474 108.800 -1.049 0.000 3.863 128 G HA2 0.127 4.085 3.960 -0.003 0.000 0.290 128 G HA3 0.127 4.085 3.960 -0.003 0.000 0.290 128 G C 0.189 174.591 174.900 -0.830 0.000 1.018 128 G CA -0.322 44.399 45.100 -0.631 0.000 0.824 128 G HN 0.748 nan 8.290 nan 0.000 0.507 129 K N -0.691 118.749 120.400 -1.600 0.000 3.016 129 K HA -0.216 4.102 4.320 -0.003 0.000 0.262 129 K C 0.651 176.981 176.600 -0.449 0.000 1.043 129 K CA 0.738 56.547 56.287 -0.797 0.000 0.761 129 K CB -0.781 31.538 32.500 -0.301 0.000 1.230 129 K HN 0.436 nan 8.250 nan 0.000 0.485 130 R N -0.848 119.342 120.500 -0.517 0.000 2.943 130 R HA 0.636 4.974 4.340 -0.003 0.000 0.246 130 R C -0.132 176.054 176.300 -0.190 0.000 1.201 130 R CA -0.494 55.440 56.100 -0.276 0.000 1.056 130 R CB 2.198 32.327 30.300 -0.286 0.000 1.243 130 R HN 0.112 nan 8.270 nan 0.000 0.498 131 T N -0.265 114.116 114.554 -0.288 0.000 2.676 131 T HA 0.246 4.595 4.350 -0.003 0.000 0.308 131 T C -1.201 173.265 174.700 -0.389 0.000 1.740 131 T CA -0.813 61.001 62.100 -0.476 0.000 0.982 131 T CB 0.476 69.272 68.868 -0.119 0.000 1.724 131 T HN 0.550 nan 8.240 nan 0.000 0.497 132 I N 2.325 122.625 120.570 -0.451 0.000 2.872 132 I HA 0.408 4.577 4.170 -0.003 0.000 0.291 132 I C 0.153 176.136 176.117 -0.224 0.000 1.216 132 I CA -0.412 60.612 61.300 -0.459 0.000 1.424 132 I CB 0.052 37.794 38.000 -0.430 0.000 1.351 132 I HN 0.747 nan 8.210 nan 0.000 0.592 133 N N 2.781 121.367 118.700 -0.190 0.000 2.531 133 N HA 0.459 5.197 4.740 -0.003 0.000 0.290 133 N C 0.332 175.791 175.510 -0.084 0.000 1.257 133 N CA -0.545 52.440 53.050 -0.108 0.000 0.863 133 N CB 0.847 39.278 38.487 -0.093 0.000 1.320 133 N HN 0.612 nan 8.380 nan 0.000 0.538 134 K N -2.019 118.346 120.400 -0.059 0.000 2.664 134 K HA 0.021 4.339 4.320 -0.003 0.000 0.193 134 K C 1.066 177.621 176.600 -0.076 0.000 1.028 134 K CA 1.366 57.620 56.287 -0.055 0.000 1.005 134 K CB -2.063 nan 32.500 nan 0.000 0.815 134 K HN 0.849 nan 8.250 nan 0.000 0.496 135 N N -1.634 117.015 118.700 -0.086 0.000 2.167 135 N HA 0.402 5.141 4.740 -0.003 0.000 0.234 135 N C 1.942 177.401 175.510 -0.084 0.000 1.312 135 N CA 0.997 53.999 53.050 -0.081 0.000 0.861 135 N CB -0.284 38.174 38.487 -0.048 0.000 1.217 135 N HN 0.580 nan 8.380 nan 0.000 0.504 136 S N 1.126 116.745 115.700 -0.134 0.000 2.387 136 S HA -0.093 4.375 4.470 -0.003 0.000 0.226 136 S C 1.616 176.105 174.600 -0.186 0.000 1.026 136 S CA 1.632 59.761 58.200 -0.119 0.000 0.972 136 S CB -0.346 62.664 63.200 -0.317 0.000 0.814 136 S HN 0.798 nan 8.310 nan 0.000 0.477 137 E N 0.478 120.319 120.200 -0.599 0.000 2.511 137 E HA 0.039 4.388 4.350 -0.003 0.000 0.196 137 E C 1.611 178.049 176.600 -0.270 0.000 1.066 137 E CA 0.395 56.236 56.400 -0.932 0.000 0.871 137 E CB -0.035 28.543 29.700 -1.869 0.000 0.863 137 E HN 0.608 nan 8.360 nan 0.000 0.520 138 K N 1.406 121.729 120.400 -0.128 0.000 2.062 138 K HA -0.063 4.255 4.320 -0.003 0.000 0.205 138 K C 2.161 178.814 176.600 0.089 0.000 1.051 138 K CA 0.805 57.078 56.287 -0.023 0.000 0.941 138 K CB 0.130 32.613 32.500 -0.029 0.000 0.719 138 K HN 0.047 nan 8.250 nan 0.000 0.440 139 R N -0.420 120.171 120.500 0.151 0.000 2.066 139 R HA -0.124 4.215 4.340 -0.003 0.000 0.232 139 R C 2.238 178.744 176.300 0.343 0.000 1.131 139 R CA 1.627 57.881 56.100 0.256 0.000 0.955 139 R CB -0.436 30.054 30.300 0.316 0.000 0.851 139 R HN 0.193 nan 8.270 nan 0.000 0.432 140 F N 2.455 122.548 119.950 0.240 0.000 2.091 140 F HA -0.262 4.263 4.527 -0.003 0.000 0.299 140 F C 1.840 177.788 175.800 0.246 0.000 1.103 140 F CA 1.654 59.835 58.000 0.302 0.000 1.228 140 F CB -0.238 38.955 39.000 0.322 0.000 0.984 140 F HN -0.012 nan 8.300 nan 0.000 0.477 141 N N -0.689 118.111 118.700 0.167 0.000 2.188 141 N HA -0.219 4.519 4.740 -0.003 0.000 0.184 141 N C 1.799 177.330 175.510 0.035 0.000 1.018 141 N CA 1.536 54.620 53.050 0.057 0.000 0.858 141 N CB -0.833 37.699 38.487 0.075 0.000 0.989 141 N HN 0.456 nan 8.380 nan 0.000 0.426 142 H N 0.083 119.163 119.070 0.016 0.000 2.353 142 H HA -0.057 4.497 4.556 -0.003 0.000 0.300 142 H C 1.863 177.177 175.328 -0.023 0.000 1.090 142 H CA 1.344 57.392 56.048 -0.002 0.000 1.327 142 H CB -0.440 29.339 29.762 0.028 0.000 1.383 142 H HN 0.175 nan 8.280 nan 0.000 0.508 143 F N 1.243 121.114 119.950 -0.131 0.000 2.102 143 F HA -0.131 4.395 4.527 -0.003 0.000 0.298 143 F C 2.004 177.637 175.800 -0.279 0.000 1.105 143 F CA 1.365 59.235 58.000 -0.217 0.000 1.239 143 F CB -0.063 38.822 39.000 -0.191 0.000 0.991 143 F HN -0.010 nan 8.300 nan 0.000 0.474 144 K N 0.382 120.627 120.400 -0.259 0.000 2.147 144 K HA -0.156 4.162 4.320 -0.003 0.000 0.205 144 K C 1.897 178.329 176.600 -0.280 0.000 1.049 144 K CA 1.410 57.516 56.287 -0.302 0.000 0.936 144 K CB -0.641 31.705 32.500 -0.256 0.000 0.722 144 K HN 0.507 nan 8.250 nan 0.000 0.446 145 Q N 0.078 119.726 119.800 -0.252 0.000 2.436 145 Q HA -0.042 4.297 4.340 -0.003 0.000 0.209 145 Q C 0.369 176.194 176.000 -0.291 0.000 0.965 145 Q CA 0.845 56.515 55.803 -0.221 0.000 0.910 145 Q CB 0.051 28.688 28.738 -0.168 0.000 0.980 145 Q HN 0.352 nan 8.270 nan 0.000 0.491 146 N N -1.744 116.710 118.700 -0.409 0.000 2.082 146 N HA 0.024 4.762 4.740 -0.003 0.000 0.228 146 N C 0.835 176.086 175.510 -0.431 0.000 1.341 146 N CA 0.023 52.833 53.050 -0.400 0.000 0.873 146 N CB 0.686 38.894 38.487 -0.466 0.000 1.137 146 N HN 0.262 nan 8.380 nan 0.000 0.505 147 C N -1.001 117.965 119.300 -0.556 0.000 2.481 147 C HA 0.168 4.627 4.460 -0.003 0.000 0.275 147 C C 1.557 176.381 174.990 -0.276 0.000 1.419 147 C CA -0.117 58.569 59.018 -0.553 0.000 1.773 147 C CB -0.658 26.540 27.740 -0.903 0.000 1.862 147 C HN 0.170 nan 8.230 nan 0.000 0.530 148 D N 2.222 122.487 120.400 -0.226 0.000 2.263 148 D HA -0.134 4.505 4.640 -0.003 0.000 0.208 148 D C 2.228 178.455 176.300 -0.121 0.000 0.971 148 D CA 1.497 55.416 54.000 -0.135 0.000 0.867 148 D CB -0.236 40.496 40.800 -0.114 0.000 0.929 148 D HN 0.827 nan 8.370 nan 0.000 0.492 149 K N 0.134 120.440 120.400 -0.156 0.000 2.404 149 K HA 0.129 4.447 4.320 -0.003 0.000 0.194 149 K C 0.246 176.747 176.600 -0.166 0.000 1.023 149 K CA 0.078 56.285 56.287 -0.133 0.000 1.094 149 K CB 0.468 32.890 32.500 -0.130 0.000 0.841 149 K HN 0.109 nan 8.250 nan 0.000 0.523 150 I N 1.883 122.314 120.570 -0.232 0.000 2.525 150 I HA 0.293 4.461 4.170 -0.003 0.000 0.301 150 I C -0.315 175.599 176.117 -0.340 0.000 0.992 150 I CA -1.313 59.763 61.300 -0.373 0.000 1.162 150 I CB 1.671 39.280 38.000 -0.652 0.000 1.332 150 I HN -0.024 nan 8.210 nan 0.000 0.458 151 I N 5.325 125.671 120.570 -0.375 0.000 2.439 151 I HA 0.336 4.504 4.170 -0.003 0.000 0.283 151 I C -0.466 175.500 176.117 -0.252 0.000 1.023 151 I CA -0.345 60.843 61.300 -0.186 0.000 1.100 151 I CB 0.997 38.951 38.000 -0.077 0.000 1.238 151 I HN 0.319 nan 8.210 nan 0.000 0.445 152 F N 3.710 123.683 119.950 0.038 0.000 2.378 152 F HA 0.610 5.135 4.527 -0.003 0.000 0.325 152 F C 0.937 176.763 175.800 0.043 0.000 1.097 152 F CA -0.194 57.843 58.000 0.061 0.000 1.079 152 F CB 1.532 40.603 39.000 0.119 0.000 1.240 152 F HN 0.516 nan 8.300 nan 0.000 0.519 153 S N -0.817 115.023 115.700 0.234 0.000 2.552 153 S HA 0.561 5.029 4.470 -0.003 0.000 0.272 153 S C -1.005 173.654 174.600 0.098 0.000 1.150 153 S CA -0.770 57.504 58.200 0.123 0.000 0.849 153 S CB 1.341 64.576 63.200 0.057 0.000 1.113 153 S HN 0.778 nan 8.310 nan 0.000 0.458 154 S N 1.369 117.106 115.700 0.061 0.000 2.062 154 S HA 0.572 5.040 4.470 -0.003 0.000 0.163 154 S C -0.489 174.123 174.600 0.020 0.000 1.612 154 S CA -0.694 57.528 58.200 0.035 0.000 1.251 154 S CB -0.812 62.412 63.200 0.040 0.000 1.174 154 S HN 0.704 nan 8.310 nan 0.000 0.428 155 L N 1.837 123.058 121.223 -0.003 0.000 2.319 155 L HA 0.564 4.903 4.340 -0.003 0.000 0.267 155 L C 0.686 177.543 176.870 -0.022 0.000 1.011 155 L CA -1.239 53.604 54.840 0.005 0.000 0.818 155 L CB 0.909 42.968 42.059 0.000 0.000 1.316 155 L HN 0.515 nan 8.230 nan 0.000 0.432 156 H N 1.552 120.566 119.070 -0.093 0.000 2.972 156 H HA -0.068 4.488 4.556 -0.001 0.000 0.343 156 H C 0.679 175.870 175.328 -0.228 0.000 1.054 156 H CA 0.340 56.297 56.048 -0.152 0.000 1.412 156 H CB 0.968 30.630 29.762 -0.168 0.000 1.385 156 H HN 0.613 nan 8.280 nan 0.000 0.600 157 F N 4.066 123.682 119.950 -0.556 0.000 2.192 157 F HA -0.112 4.414 4.527 -0.001 0.000 0.301 157 F C 2.248 178.006 175.800 -0.069 0.000 1.079 157 F CA 1.676 59.434 58.000 -0.403 0.000 1.303 157 F CB -1.136 37.510 39.000 -0.591 0.000 1.024 157 F HN 0.507 nan 8.300 nan 0.000 0.494 158 K N 0.754 120.931 120.400 -0.371 0.000 2.147 158 K HA -0.136 4.183 4.320 -0.003 0.000 0.205 158 K C 1.532 178.129 176.600 -0.006 0.000 1.049 158 K CA 1.871 58.098 56.287 -0.100 0.000 0.936 158 K CB -1.491 30.882 32.500 -0.213 0.000 0.722 158 K HN 0.588 nan 8.250 nan 0.000 0.446 159 D N 0.144 120.544 120.400 -0.000 0.000 2.349 159 D HA 0.057 4.695 4.640 -0.003 0.000 0.224 159 D C -0.221 176.076 176.300 -0.005 0.000 1.029 159 D CA 0.171 54.163 54.000 -0.012 0.000 0.879 159 D CB 0.184 40.974 40.800 -0.018 0.000 0.906 159 D HN 0.226 nan 8.370 nan 0.000 0.528 160 V N 1.423 121.337 119.914 0.000 0.000 2.583 160 V HA 0.283 4.401 4.120 -0.003 0.000 0.287 160 V C 0.807 176.899 176.094 -0.005 0.000 1.051 160 V CA -0.520 61.773 62.300 -0.010 0.000 1.010 160 V CB 0.987 32.793 31.823 -0.028 0.000 0.988 160 V HN 0.083 nan 8.190 nan 0.000 0.478 161 K N 5.545 125.939 120.400 -0.009 0.000 2.267 161 K HA 0.532 4.851 4.320 -0.003 0.000 0.282 161 K C -0.567 176.026 176.600 -0.012 0.000 1.078 161 K CA -0.459 55.824 56.287 -0.006 0.000 0.903 161 K CB 0.246 nan 32.500 nan 0.000 1.111 161 K HN 0.551 nan 8.250 nan 0.000 0.475 162 I N 2.358 122.921 120.570 -0.011 0.000 2.365 162 I HA 0.575 4.743 4.170 -0.003 0.000 0.291 162 I C 0.661 176.777 176.117 -0.002 0.000 1.004 162 I CA -0.879 60.410 61.300 -0.019 0.000 1.311 162 I CB 0.340 38.326 38.000 -0.023 0.000 1.401 162 I HN 0.631 nan 8.210 nan 0.000 0.491 163 L N 2.992 124.216 121.223 0.002 0.000 2.303 163 L HA 0.827 5.165 4.340 -0.003 0.000 0.266 163 L C 0.564 177.453 176.870 0.031 0.000 1.011 163 L CA -0.801 54.049 54.840 0.017 0.000 0.818 163 L CB 0.669 nan 42.059 nan 0.000 1.326 163 L HN 0.772 nan 8.230 nan 0.000 0.435 164 D N -0.129 120.294 120.400 0.038 0.000 2.434 164 D HA 0.547 5.185 4.640 -0.003 0.000 0.252 164 D C 1.320 177.658 176.300 0.062 0.000 1.185 164 D CA 0.748 54.779 54.000 0.052 0.000 0.886 164 D CB 0.515 nan 40.800 nan 0.000 1.148 164 D HN 2.597 nan 8.370 nan 0.000 0.483 165 G N 1.804 110.654 108.800 0.083 0.000 2.192 165 G HA2 -0.112 3.847 3.960 -0.003 0.000 0.193 165 G HA3 -0.112 3.847 3.960 -0.003 0.000 0.193 165 G C -0.148 174.836 174.900 0.140 0.000 0.999 165 G CA 0.147 45.311 45.100 0.107 0.000 0.659 165 G HN 0.712 nan 8.290 nan 0.000 0.503 166 D N -0.409 120.053 120.400 0.104 0.000 2.268 166 D HA 0.699 5.338 4.640 -0.003 0.000 0.249 166 D C -0.589 175.775 176.300 0.107 0.000 1.008 166 D CA -0.312 53.729 54.000 0.069 0.000 0.939 166 D CB 1.543 42.335 40.800 -0.014 0.000 1.170 166 D HN 0.113 nan 8.370 nan 0.000 0.468 167 F N 0.958 120.785 119.950 -0.205 0.000 2.507 167 F HA 0.470 4.996 4.527 -0.002 0.000 0.325 167 F C -1.320 174.204 175.800 -0.460 0.000 1.116 167 F CA -0.864 56.978 58.000 -0.263 0.000 0.930 167 F CB 1.291 40.129 39.000 -0.270 0.000 1.146 167 F HN 0.026 nan 8.300 nan 0.000 0.447 168 V N 7.520 126.910 119.914 -0.875 0.000 2.334 168 V HA 0.194 4.312 4.120 -0.003 0.000 0.281 168 V C -1.122 174.468 176.094 -0.840 0.000 1.016 168 V CA -0.766 61.089 62.300 -0.741 0.000 0.832 168 V CB 0.762 32.388 31.823 -0.328 0.000 0.999 168 V HN 0.682 nan 8.190 nan 0.000 0.439 169 Y N 5.680 125.417 120.300 -0.938 0.000 2.341 169 Y HA 0.636 5.184 4.550 -0.002 0.000 0.340 169 Y C -0.361 175.429 175.900 -0.183 0.000 0.997 169 Y CA -0.623 57.160 58.100 -0.529 0.000 1.149 169 Y CB 1.471 39.692 38.460 -0.398 0.000 1.171 169 Y HN 0.395 nan 8.280 nan 0.000 0.494 170 V N 6.430 125.906 119.914 -0.729 0.000 2.409 170 V HA 0.276 4.395 4.120 -0.003 0.000 0.291 170 V C -0.917 174.662 176.094 -0.858 0.000 1.020 170 V CA -0.708 61.231 62.300 -0.603 0.000 0.848 170 V CB 1.533 33.095 31.823 -0.434 0.000 0.990 170 V HN 0.732 nan 8.190 nan 0.000 0.430 171 D N 6.037 125.942 120.400 -0.824 0.000 2.552 171 D HA 0.336 4.975 4.640 -0.003 0.000 0.285 171 D C -2.346 173.421 176.300 -0.888 0.000 1.206 171 D CA -1.395 52.234 54.000 -0.618 0.000 0.826 171 D CB 1.544 42.188 40.800 -0.259 0.000 1.179 171 D HN 0.332 nan 8.370 nan 0.000 0.508 172 P HA 0.320 nan 4.420 nan 0.000 0.275 172 P C -2.630 173.990 177.300 -1.134 0.000 1.266 172 P CA -1.204 60.955 63.100 -1.568 0.000 0.793 172 P CB 0.123 30.774 31.700 -1.748 0.000 1.074 173 P HA 0.115 nan 4.420 nan 0.000 0.271 173 P C -1.001 175.977 177.300 -0.536 0.000 1.233 173 P CA 0.522 63.207 63.100 -0.693 0.000 0.789 173 P CB -0.038 31.476 31.700 -0.310 0.000 0.951 174 Y N 0.004 120.267 120.300 -0.061 0.000 2.328 174 Y HA 0.279 4.827 4.550 -0.002 0.000 0.336 174 Y C 1.354 177.322 175.900 0.112 0.000 0.960 174 Y CA -0.748 57.348 58.100 -0.006 0.000 1.134 174 Y CB 0.300 38.769 38.460 0.014 0.000 1.166 174 Y HN 0.193 nan 8.280 nan 0.000 0.464 175 L N 2.226 123.655 121.223 0.343 0.000 2.079 175 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 175 L C 1.652 178.649 176.870 0.211 0.000 1.081 175 L CA 1.679 56.694 54.840 0.293 0.000 0.752 175 L CB -0.280 41.944 42.059 0.276 0.000 0.896 175 L HN 0.683 nan 8.230 nan 0.000 0.433 176 I N -1.744 118.949 120.570 0.205 0.000 2.928 176 I HA -0.072 4.097 4.170 -0.003 0.000 0.266 176 I C 1.128 177.385 176.117 0.235 0.000 1.234 176 I CA 0.441 61.847 61.300 0.177 0.000 1.483 176 I CB -0.205 37.889 38.000 0.157 0.000 1.097 176 I HN 0.119 nan 8.210 nan 0.000 0.455 177 T N 0.696 115.413 114.554 0.272 0.000 2.841 177 T HA 0.377 4.725 4.350 -0.003 0.000 0.283 177 T C -0.587 174.210 174.700 0.160 0.000 1.000 177 T CA -0.447 61.819 62.100 0.278 0.000 0.977 177 T CB 1.887 70.933 68.868 0.296 0.000 0.979 177 T HN -0.138 nan 8.240 nan 0.000 0.446 178 V N 4.107 124.084 119.914 0.106 0.000 2.655 178 V HA 0.647 4.766 4.120 -0.003 0.000 0.300 178 V C 0.031 176.082 176.094 -0.071 0.000 1.044 178 V CA 0.798 63.113 62.300 0.025 0.000 1.095 178 V CB 0.313 32.147 31.823 0.019 0.000 0.952 178 V HN 1.189 nan 8.190 nan 0.000 0.485 179 A N 3.490 126.207 122.820 -0.173 0.000 2.547 179 A HA 0.571 4.889 4.320 -0.003 0.000 0.300 179 A C 0.379 177.686 177.584 -0.461 0.000 1.061 179 A CA 0.234 51.986 52.037 -0.474 0.000 0.808 179 A CB 0.547 19.019 19.000 -0.879 0.000 1.304 179 A HN 1.130 nan 8.150 nan 0.000 0.393 180 D N 0.850 121.011 120.400 -0.398 0.000 2.200 180 D HA -0.288 4.350 4.640 -0.003 0.000 0.192 180 D C 1.253 177.537 176.300 -0.027 0.000 1.008 180 D CA 2.529 56.422 54.000 -0.178 0.000 0.872 180 D CB -1.150 nan 40.800 nan 0.000 0.923 180 D HN 1.392 nan 8.370 nan 0.000 0.447 181 Y N -1.177 119.188 120.300 0.108 0.000 2.632 181 Y HA 0.198 4.746 4.550 -0.003 0.000 0.301 181 Y C 1.851 177.932 175.900 0.302 0.000 1.172 181 Y CA 0.293 58.540 58.100 0.246 0.000 1.328 181 Y CB -0.311 38.194 38.460 0.074 0.000 1.016 181 Y HN -0.011 nan 8.280 nan 0.000 0.529 182 N N 1.828 120.720 118.700 0.320 0.000 2.309 182 N HA -0.163 4.575 4.740 -0.003 0.000 0.182 182 N C 2.047 177.777 175.510 0.368 0.000 1.018 182 N CA 1.801 55.056 53.050 0.342 0.000 0.876 182 N CB -0.343 38.253 38.487 0.181 0.000 0.972 182 N HN 0.659 nan 8.380 nan 0.000 0.434 183 K N 0.496 121.064 120.400 0.280 0.000 2.228 183 K HA -0.115 4.204 4.320 -0.003 0.000 0.205 183 K C 1.555 178.224 176.600 0.115 0.000 1.045 183 K CA 1.347 57.707 56.287 0.121 0.000 0.931 183 K CB -1.303 31.181 32.500 -0.027 0.000 0.727 183 K HN 0.261 nan 8.250 nan 0.000 0.458 184 F N -2.002 118.109 119.950 0.269 0.000 2.797 184 F HA 0.260 4.786 4.527 -0.001 0.000 0.302 184 F C 1.081 177.157 175.800 0.460 0.000 1.130 184 F CA -0.726 57.462 58.000 0.313 0.000 1.387 184 F CB 0.214 39.405 39.000 0.318 0.000 1.107 184 F HN 0.330 nan 8.300 nan 0.000 0.577 185 W N 0.652 122.128 121.300 0.292 0.000 2.655 185 W HA 0.512 5.171 4.660 -0.002 0.000 0.358 185 W C -0.096 176.508 176.519 0.142 0.000 1.100 185 W CA -0.525 56.950 57.345 0.216 0.000 1.195 185 W CB 1.899 31.475 29.460 0.193 0.000 1.403 185 W HN -0.141 nan 8.180 nan 0.000 0.589 186 S N -0.073 115.407 115.700 -0.367 0.000 2.636 186 S HA 0.153 4.621 4.470 -0.003 0.000 0.266 186 S C 0.006 174.321 174.600 -0.474 0.000 1.147 186 S CA -0.755 57.280 58.200 -0.276 0.000 0.815 186 S CB 1.879 64.974 63.200 -0.174 0.000 1.119 186 S HN 0.622 nan 8.310 nan 0.000 0.470 187 E N 0.621 120.684 120.200 -0.230 0.000 2.110 187 E HA -0.095 4.254 4.350 -0.003 0.000 0.193 187 E C 2.122 178.580 176.600 -0.238 0.000 0.988 187 E CA 1.762 58.051 56.400 -0.185 0.000 0.804 187 E CB -0.700 28.950 29.700 -0.083 0.000 0.745 187 E HN 0.835 nan 8.360 nan 0.000 0.458 188 D N 0.960 121.225 120.400 -0.226 0.000 2.104 188 D HA -0.207 4.432 4.640 -0.003 0.000 0.194 188 D C 2.064 178.217 176.300 -0.245 0.000 0.994 188 D CA 1.975 55.864 54.000 -0.184 0.000 0.830 188 D CB -0.947 39.773 40.800 -0.133 0.000 0.959 188 D HN 0.385 nan 8.370 nan 0.000 0.452 189 E N 0.033 119.959 120.200 -0.457 0.000 2.153 189 E HA -0.171 4.177 4.350 -0.003 0.000 0.194 189 E C 1.887 178.150 176.600 -0.561 0.000 0.988 189 E CA 1.563 57.624 56.400 -0.566 0.000 0.811 189 E CB -0.744 28.297 29.700 -1.099 0.000 0.746 189 E HN 0.788 nan 8.360 nan 0.000 0.466 190 E N -0.354 119.462 120.200 -0.641 0.000 2.072 190 E HA -0.132 4.216 4.350 -0.003 0.000 0.190 190 E C 2.691 179.233 176.600 -0.097 0.000 0.982 190 E CA 1.422 57.770 56.400 -0.087 0.000 0.803 190 E CB -0.149 29.566 29.700 0.026 0.000 0.755 190 E HN 0.489 nan 8.360 nan 0.000 0.453 191 K N 0.998 121.324 120.400 -0.124 0.000 2.097 191 K HA -0.196 4.122 4.320 -0.003 0.000 0.206 191 K C 1.565 178.133 176.600 -0.054 0.000 1.049 191 K CA 1.989 58.218 56.287 -0.097 0.000 0.933 191 K CB -0.856 nan 32.500 nan 0.000 0.717 191 K HN 0.143 nan 8.250 nan 0.000 0.442 192 D N 0.033 120.446 120.400 0.022 0.000 2.144 192 D HA -0.075 4.563 4.640 -0.003 0.000 0.200 192 D C 1.846 178.247 176.300 0.169 0.000 0.978 192 D CA 1.065 55.145 54.000 0.134 0.000 0.833 192 D CB -0.257 40.690 40.800 0.244 0.000 0.961 192 D HN 0.286 nan 8.370 nan 0.000 0.470 193 L N 0.466 121.748 121.223 0.099 0.000 2.017 193 L HA -0.074 4.264 4.340 -0.003 0.000 0.208 193 L C 2.005 178.706 176.870 -0.282 0.000 1.073 193 L CA 1.438 56.166 54.840 -0.187 0.000 0.745 193 L CB -0.533 41.351 42.059 -0.291 0.000 0.894 193 L HN 0.006 nan 8.230 nan 0.000 0.432 194 L N -0.133 120.874 121.223 -0.361 0.000 2.046 194 L HA -0.197 4.142 4.340 -0.003 0.000 0.208 194 L C 2.802 179.519 176.870 -0.255 0.000 1.077 194 L CA 1.559 56.018 54.840 -0.635 0.000 0.747 194 L CB -1.551 39.997 42.059 -0.852 0.000 0.896 194 L HN 0.559 nan 8.230 nan 0.000 0.432 195 N N 0.736 119.373 118.700 -0.104 0.000 2.166 195 N HA -0.203 4.535 4.740 -0.003 0.000 0.186 195 N C 1.892 177.414 175.510 0.020 0.000 1.019 195 N CA 1.548 54.607 53.050 0.016 0.000 0.856 195 N CB -0.638 nan 38.487 nan 0.000 0.993 195 N HN 0.223 nan 8.380 nan 0.000 0.426 196 L N 0.267 121.484 121.223 -0.010 0.000 2.046 196 L HA 0.054 4.392 4.340 -0.003 0.000 0.208 196 L C 2.356 179.162 176.870 -0.106 0.000 1.077 196 L CA 1.415 56.248 54.840 -0.011 0.000 0.747 196 L CB -0.467 41.621 42.059 0.050 0.000 0.896 196 L HN 0.500 nan 8.230 nan 0.000 0.432 197 L N -0.699 120.380 121.223 -0.239 0.000 2.017 197 L HA -0.217 4.122 4.340 -0.003 0.000 0.208 197 L C 2.351 179.084 176.870 -0.227 0.000 1.073 197 L CA 1.464 56.000 54.840 -0.506 0.000 0.745 197 L CB -1.022 40.522 42.059 -0.858 0.000 0.894 197 L HN 0.296 nan 8.230 nan 0.000 0.432 198 D N -0.076 120.372 120.400 0.081 0.000 2.149 198 D HA -0.175 4.463 4.640 -0.003 0.000 0.194 198 D C 2.316 178.698 176.300 0.137 0.000 1.001 198 D CA 1.678 55.818 54.000 0.233 0.000 0.849 198 D CB -0.078 40.895 40.800 0.288 0.000 0.939 198 D HN 0.252 nan 8.370 nan 0.000 0.449 199 S N 0.719 116.462 115.700 0.071 0.000 2.353 199 S HA -0.114 4.355 4.470 -0.003 0.000 0.222 199 S C 2.307 176.942 174.600 0.059 0.000 1.035 199 S CA 0.626 58.861 58.200 0.058 0.000 1.025 199 S CB -0.410 62.812 63.200 0.037 0.000 0.902 199 S HN 0.265 nan 8.310 nan 0.000 0.440 200 L N 1.871 123.109 121.223 0.024 0.000 2.081 200 L HA -0.210 4.129 4.340 -0.003 0.000 0.212 200 L C 2.451 179.401 176.870 0.133 0.000 1.080 200 L CA 1.349 56.221 54.840 0.053 0.000 0.754 200 L CB -0.812 41.250 42.059 0.005 0.000 0.893 200 L HN 0.478 nan 8.230 nan 0.000 0.433 201 N N 0.379 119.188 118.700 0.181 0.000 2.084 201 N HA -0.216 4.523 4.740 -0.003 0.000 0.190 201 N C 1.467 177.085 175.510 0.180 0.000 1.030 201 N CA 1.485 54.696 53.050 0.268 0.000 0.849 201 N CB -0.059 38.668 38.487 0.401 0.000 1.012 201 N HN 0.443 nan 8.380 nan 0.000 0.423 202 D N 0.140 120.624 120.400 0.139 0.000 2.363 202 D HA -0.003 4.636 4.640 -0.003 0.000 0.226 202 D C 1.655 178.004 176.300 0.081 0.000 1.020 202 D CA 0.190 54.249 54.000 0.099 0.000 0.892 202 D CB -0.371 nan 40.800 nan 0.000 0.900 202 D HN 0.339 nan 8.370 nan 0.000 0.531 203 R N -1.001 119.552 120.500 0.088 0.000 2.508 203 R HA 0.371 4.709 4.340 -0.003 0.000 0.300 203 R C 1.370 177.718 176.300 0.079 0.000 0.970 203 R CA 0.814 56.957 56.100 0.072 0.000 1.102 203 R CB 0.229 30.566 30.300 0.062 0.000 1.246 203 R HN 0.311 nan 8.270 nan 0.000 0.539 204 G N 1.660 110.517 108.800 0.096 0.000 2.160 204 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.244 204 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.244 204 G C -0.118 174.852 174.900 0.118 0.000 1.022 204 G CA 0.236 45.396 45.100 0.099 0.000 0.741 204 G HN 0.295 nan 8.290 nan 0.000 0.508 205 I N 0.546 121.200 120.570 0.140 0.000 2.330 205 I HA 0.290 4.459 4.170 -0.003 0.000 0.289 205 I C 0.553 176.811 176.117 0.236 0.000 1.001 205 I CA -0.701 60.695 61.300 0.160 0.000 1.193 205 I CB 1.327 39.399 38.000 0.120 0.000 1.345 205 I HN -0.042 nan 8.210 nan 0.000 0.461 206 K N 6.801 127.357 120.400 0.260 0.000 2.249 206 K HA 0.475 4.794 4.320 -0.003 0.000 0.280 206 K C -0.713 176.124 176.600 0.395 0.000 1.033 206 K CA -0.165 56.313 56.287 0.317 0.000 0.946 206 K CB 0.978 33.679 32.500 0.336 0.000 1.005 206 K HN 0.432 nan 8.250 nan 0.000 0.469 207 F N -1.434 118.610 119.950 0.157 0.000 2.664 207 F HA 0.812 5.338 4.527 -0.002 0.000 0.329 207 F C -0.368 175.454 175.800 0.037 0.000 1.090 207 F CA -1.189 56.724 58.000 -0.146 0.000 0.978 207 F CB 1.436 40.318 39.000 -0.197 0.000 1.378 207 F HN 0.454 nan 8.300 nan 0.000 0.495 208 G N 0.972 109.789 108.800 0.029 0.000 2.731 208 G HA2 0.591 4.550 3.960 -0.003 0.000 0.298 208 G HA3 0.591 4.550 3.960 -0.003 0.000 0.298 208 G C -2.765 172.212 174.900 0.127 0.000 1.424 208 G CA -0.814 44.353 45.100 0.113 0.000 1.029 208 G HN 0.960 nan 8.290 nan 0.000 0.518 209 L N 1.492 122.698 121.223 -0.027 0.000 2.385 209 L HA 0.816 5.155 4.340 -0.003 0.000 0.273 209 L C -0.215 176.720 176.870 0.107 0.000 0.990 209 L CA -0.314 54.520 54.840 -0.010 0.000 0.821 209 L CB 2.270 44.368 42.059 0.066 0.000 1.279 209 L HN 0.452 nan 8.230 nan 0.000 0.412 210 S N 4.267 120.011 115.700 0.072 0.000 2.549 210 S HA 0.726 5.194 4.470 -0.003 0.000 0.297 210 S C -0.751 173.905 174.600 0.094 0.000 1.115 210 S CA -0.649 57.677 58.200 0.210 0.000 1.059 210 S CB 1.346 64.737 63.200 0.318 0.000 1.046 210 S HN 0.772 nan 8.310 nan 0.000 0.506 211 N N -0.099 118.564 118.700 -0.062 0.000 3.514 211 N HA 0.227 4.965 4.740 -0.003 0.000 0.268 211 N C -2.164 172.995 175.510 -0.586 0.000 1.391 211 N CA -0.348 52.404 53.050 -0.496 0.000 0.821 211 N CB 1.306 39.662 38.487 -0.220 0.000 1.563 211 N HN 0.507 nan 8.380 nan 0.000 0.426 212 V N 0.385 119.891 119.914 -0.680 0.000 2.577 212 V HA 0.537 4.655 4.120 -0.003 0.000 0.303 212 V C 0.804 176.765 176.094 -0.222 0.000 1.042 212 V CA -0.621 61.434 62.300 -0.409 0.000 0.872 212 V CB 1.405 32.967 31.823 -0.435 0.000 0.998 212 V HN 0.671 nan 8.190 nan 0.000 0.423 213 L N 1.986 123.119 121.223 -0.150 0.000 2.270 213 L HA 0.417 4.755 4.340 -0.003 0.000 0.210 213 L C 0.942 177.782 176.870 -0.051 0.000 1.104 213 L CA 0.906 55.706 54.840 -0.066 0.000 0.804 213 L CB 0.040 42.088 42.059 -0.018 0.000 0.937 213 L HN 0.807 nan 8.230 nan 0.000 0.450 214 E N -1.759 118.381 120.200 -0.099 0.000 2.413 214 E HA 0.507 4.855 4.350 -0.003 0.000 0.277 214 E C -1.432 175.191 176.600 0.038 0.000 0.958 214 E CA -0.797 55.584 56.400 -0.031 0.000 0.779 214 E CB 2.435 32.108 29.700 -0.046 0.000 1.278 214 E HN -0.067 nan 8.360 nan 0.000 0.456 215 H N -1.086 117.963 119.070 -0.035 0.000 3.156 215 H HA 0.269 4.823 4.556 -0.003 0.000 0.319 215 H C 0.207 175.547 175.328 0.020 0.000 1.067 215 H CA 0.948 56.989 56.048 -0.011 0.000 1.417 215 H CB -0.263 29.494 29.762 -0.008 0.000 2.050 215 H HN 0.794 nan 8.280 nan 0.000 0.473 216 H N 1.653 120.733 119.070 0.017 0.000 4.531 216 H HA -0.272 4.282 4.556 -0.003 0.000 0.149 216 H C 1.863 177.160 175.328 -0.052 0.000 0.789 216 H CA 3.033 58.997 56.048 -0.139 0.000 1.231 216 H CB -1.734 nan 29.762 nan 0.000 0.916 216 H HN 1.914 nan 8.280 nan 0.000 0.424 217 G N -3.168 105.622 108.800 -0.016 0.000 3.272 217 G HA2 0.497 4.455 3.960 -0.003 0.000 0.219 217 G HA3 0.497 4.455 3.960 -0.003 0.000 0.219 217 G C 0.472 175.379 174.900 0.012 0.000 0.952 217 G CA 1.303 46.407 45.100 0.007 0.000 0.833 217 G HN 1.896 nan 8.290 nan 0.000 0.608 218 K N -0.083 120.320 120.400 0.006 0.000 2.240 218 K HA 1.031 5.350 4.320 -0.003 0.000 0.237 218 K C 0.050 176.674 176.600 0.040 0.000 1.027 218 K CA 0.830 57.129 56.287 0.021 0.000 0.937 218 K CB 0.522 nan 32.500 nan 0.000 1.171 218 K HN 1.722 nan 8.250 nan 0.000 0.479 219 E N 0.323 120.548 120.200 0.043 0.000 2.407 219 E HA 0.443 4.791 4.350 -0.003 0.000 0.279 219 E C -1.475 175.153 176.600 0.048 0.000 1.012 219 E CA -0.546 55.881 56.400 0.044 0.000 0.800 219 E CB 1.406 31.134 29.700 0.046 0.000 1.276 219 E HN 0.613 nan 8.360 nan 0.000 0.452 220 N N 1.489 120.217 118.700 0.046 0.000 3.234 220 N HA 0.134 4.873 4.740 -0.003 0.000 0.272 220 N C 0.669 176.216 175.510 0.062 0.000 1.254 220 N CA 0.552 53.635 53.050 0.054 0.000 1.087 220 N CB 0.177 38.693 38.487 0.049 0.000 1.356 220 N HN 0.572 nan 8.380 nan 0.000 0.511 221 T N 2.078 116.667 114.554 0.059 0.000 2.565 221 T HA -0.213 4.136 4.350 -0.003 0.000 0.265 221 T C 2.028 176.776 174.700 0.080 0.000 1.082 221 T CA 1.348 63.486 62.100 0.064 0.000 1.173 221 T CB -0.207 68.692 68.868 0.053 0.000 0.864 221 T HN 0.415 nan 8.240 nan 0.000 0.425 222 L N 0.072 121.340 121.223 0.075 0.000 2.034 222 L HA -0.177 4.162 4.340 -0.003 0.000 0.217 222 L C 2.550 179.505 176.870 0.143 0.000 1.077 222 L CA 1.214 56.109 54.840 0.091 0.000 0.769 222 L CB -0.658 41.435 42.059 0.058 0.000 0.890 222 L HN 0.235 nan 8.230 nan 0.000 0.435 223 L N -0.244 121.054 121.223 0.125 0.000 2.072 223 L HA -0.164 4.174 4.340 -0.003 0.000 0.205 223 L C 2.497 179.508 176.870 0.234 0.000 1.079 223 L CA 1.690 56.641 54.840 0.185 0.000 0.752 223 L CB -0.540 41.581 42.059 0.102 0.000 0.906 223 L HN 0.072 nan 8.230 nan 0.000 0.436 224 K N -0.287 120.203 120.400 0.150 0.000 2.059 224 K HA -0.273 4.046 4.320 -0.003 0.000 0.212 224 K C 2.116 178.798 176.600 0.136 0.000 1.050 224 K CA 2.299 58.664 56.287 0.130 0.000 0.927 224 K CB -0.427 32.132 32.500 0.097 0.000 0.714 224 K HN 0.623 nan 8.250 nan 0.000 0.447 225 E N 0.614 120.897 120.200 0.140 0.000 2.046 225 E HA -0.202 4.146 4.350 -0.003 0.000 0.190 225 E C 1.474 178.157 176.600 0.137 0.000 0.982 225 E CA 1.279 57.748 56.400 0.113 0.000 0.800 225 E CB -1.221 28.541 29.700 0.103 0.000 0.756 225 E HN 0.570 nan 8.360 nan 0.000 0.449 226 W N 2.243 123.572 121.300 0.048 0.000 2.321 226 W HA -0.297 4.362 4.660 -0.001 0.000 0.306 226 W C 2.722 179.312 176.519 0.118 0.000 1.217 226 W CA 3.476 60.866 57.345 0.075 0.000 1.257 226 W CB -0.223 29.287 29.460 0.082 0.000 1.145 226 W HN 0.364 nan 8.180 nan 0.000 0.509 227 S N 0.068 115.887 115.700 0.197 0.000 2.419 227 S HA -0.222 4.247 4.470 -0.003 0.000 0.233 227 S C 1.556 176.090 174.600 -0.110 0.000 1.016 227 S CA 1.463 59.684 58.200 0.034 0.000 0.974 227 S CB -0.685 62.620 63.200 0.174 0.000 0.786 227 S HN 0.420 nan 8.310 nan 0.000 0.492 228 K N 1.175 121.515 120.400 -0.100 0.000 2.589 228 K HA -0.012 4.306 4.320 -0.003 0.000 0.195 228 K C 2.105 178.550 176.600 -0.259 0.000 1.040 228 K CA 1.216 57.426 56.287 -0.129 0.000 0.950 228 K CB -0.440 32.014 32.500 -0.077 0.000 0.781 228 K HN 0.664 nan 8.250 nan 0.000 0.486 229 K N 0.330 120.459 120.400 -0.451 0.000 2.404 229 K HA 0.072 4.391 4.320 -0.003 0.000 0.194 229 K C 0.108 176.026 176.600 -1.137 0.000 1.023 229 K CA 0.750 56.556 56.287 -0.802 0.000 1.094 229 K CB -0.192 31.669 32.500 -1.065 0.000 0.841 229 K HN 0.150 nan 8.250 nan 0.000 0.523 230 Y N -1.098 118.988 120.300 -0.357 0.000 3.071 230 Y HA 0.363 4.911 4.550 -0.003 0.000 0.301 230 Y C -0.393 175.275 175.900 -0.386 0.000 1.657 230 Y CA -1.564 56.314 58.100 -0.370 0.000 1.078 230 Y CB 0.839 39.051 38.460 -0.413 0.000 1.465 230 Y HN -0.051 nan 8.280 nan 0.000 0.496 231 N N 0.910 119.383 118.700 -0.379 0.000 2.419 231 N HA 0.418 5.156 4.740 -0.003 0.000 0.264 231 N C -1.411 173.837 175.510 -0.437 0.000 1.031 231 N CA -0.046 52.645 53.050 -0.597 0.000 0.951 231 N CB 1.810 39.517 38.487 -1.301 0.000 1.101 231 N HN 0.192 nan 8.380 nan 0.000 0.488 232 V N 2.794 122.604 119.914 -0.172 0.000 2.555 232 V HA 0.393 4.511 4.120 -0.003 0.000 0.302 232 V C -0.203 175.894 176.094 0.005 0.000 1.038 232 V CA -0.715 61.547 62.300 -0.064 0.000 0.887 232 V CB 1.939 33.707 31.823 -0.091 0.000 0.991 232 V HN 0.431 nan 8.190 nan 0.000 0.434 233 K N 2.974 123.394 120.400 0.033 0.000 2.426 233 K HA 0.488 4.806 4.320 -0.003 0.000 0.254 233 K C -0.789 175.788 176.600 -0.039 0.000 0.936 233 K CA -0.580 55.751 56.287 0.073 0.000 0.801 233 K CB 1.554 34.157 32.500 0.171 0.000 1.139 233 K HN 0.671 nan 8.250 nan 0.000 0.424 234 H N 4.527 123.695 119.070 0.163 0.000 2.761 234 H HA 0.172 4.726 4.556 -0.003 0.000 0.284 234 H C 1.077 176.497 175.328 0.153 0.000 1.105 234 H CA -0.061 56.082 56.048 0.159 0.000 1.352 234 H CB 0.759 30.639 29.762 0.197 0.000 1.423 234 H HN 0.382 nan 8.280 nan 0.000 0.464 235 L N 1.769 123.106 121.223 0.189 0.000 2.270 235 L HA -0.027 4.311 4.340 -0.003 0.000 0.210 235 L C 1.378 178.331 176.870 0.139 0.000 1.104 235 L CA 0.330 55.258 54.840 0.148 0.000 0.804 235 L CB -0.079 42.047 42.059 0.111 0.000 0.937 235 L HN 0.437 nan 8.230 nan 0.000 0.450 236 N N 1.795 120.590 118.700 0.158 0.000 2.421 236 N HA -0.005 4.733 4.740 -0.003 0.000 0.260 236 N C 1.109 176.731 175.510 0.186 0.000 1.173 236 N CA 0.569 53.708 53.050 0.148 0.000 0.960 236 N CB 1.324 39.890 38.487 0.132 0.000 1.273 236 N HN 0.120 nan 8.380 nan 0.000 0.497 237 K N 3.460 123.942 120.400 0.136 0.000 2.173 237 K HA -0.262 4.057 4.320 -0.003 0.000 0.207 237 K C 2.231 178.924 176.600 0.154 0.000 1.046 237 K CA 2.353 58.719 56.287 0.131 0.000 0.929 237 K CB -1.101 nan 32.500 nan 0.000 0.720 237 K HN 0.727 nan 8.250 nan 0.000 0.453 238 K N -0.354 120.135 120.400 0.147 0.000 2.062 238 K HA -0.052 4.266 4.320 -0.003 0.000 0.205 238 K C 2.134 178.863 176.600 0.215 0.000 1.051 238 K CA 1.564 57.951 56.287 0.167 0.000 0.941 238 K CB -1.047 31.530 32.500 0.128 0.000 0.719 238 K HN 0.701 nan 8.250 nan 0.000 0.440 239 Y N 1.038 121.392 120.300 0.089 0.000 2.224 239 Y HA -0.126 4.423 4.550 -0.002 0.000 0.289 239 Y C 2.185 178.095 175.900 0.017 0.000 1.146 239 Y CA 1.479 59.613 58.100 0.055 0.000 1.182 239 Y CB -0.184 38.305 38.460 0.049 0.000 0.983 239 Y HN -0.015 nan 8.280 nan 0.000 0.524 240 V N -0.072 119.868 119.914 0.045 0.000 2.307 240 V HA -0.267 3.852 4.120 -0.003 0.000 0.245 240 V C 2.157 178.205 176.094 -0.077 0.000 1.045 240 V CA 2.048 64.304 62.300 -0.075 0.000 1.024 240 V CB -1.048 30.834 31.823 0.097 0.000 0.651 240 V HN 0.505 nan 8.190 nan 0.000 0.449 241 F N 1.747 121.674 119.950 -0.038 0.000 2.075 241 F HA -0.170 4.356 4.527 -0.003 0.000 0.297 241 F C 2.322 178.157 175.800 0.058 0.000 1.113 241 F CA 1.938 59.957 58.000 0.032 0.000 1.218 241 F CB -0.441 38.550 39.000 -0.016 0.000 0.984 241 F HN 0.148 nan 8.300 nan 0.000 0.472 242 N N 0.927 119.614 118.700 -0.022 0.000 2.520 242 N HA -0.120 4.619 4.740 -0.003 0.000 0.185 242 N C 1.928 177.300 175.510 -0.230 0.000 1.068 242 N CA 0.740 53.731 53.050 -0.098 0.000 0.911 242 N CB -0.164 38.352 38.487 0.049 0.000 0.961 242 N HN 0.313 nan 8.380 nan 0.000 0.446 243 I N 0.264 120.577 120.570 -0.427 0.000 2.335 243 I HA -0.267 3.901 4.170 -0.003 0.000 0.251 243 I C 1.471 177.329 176.117 -0.431 0.000 1.129 243 I CA 1.291 62.261 61.300 -0.551 0.000 1.402 243 I CB -0.870 36.644 38.000 -0.811 0.000 1.069 243 I HN 0.208 nan 8.210 nan 0.000 0.424 244 Y N -0.620 119.534 120.300 -0.243 0.000 2.476 244 Y HA -0.032 4.516 4.550 -0.002 0.000 0.283 244 Y C 0.954 176.529 175.900 -0.542 0.000 1.109 244 Y CA 0.129 58.016 58.100 -0.355 0.000 1.246 244 Y CB 0.190 38.423 38.460 -0.378 0.000 1.068 244 Y HN 0.255 nan 8.280 nan 0.000 0.552 245 H N -1.571 117.349 119.070 -0.249 0.000 2.534 245 H HA 0.318 4.872 4.556 -0.003 0.000 0.250 245 H C -0.246 175.000 175.328 -0.137 0.000 1.256 245 H CA -0.667 55.256 56.048 -0.210 0.000 1.000 245 H CB 0.459 30.024 29.762 -0.328 0.000 1.801 245 H HN -0.127 nan 8.280 nan 0.000 0.569 246 S N 0.124 115.804 115.700 -0.035 0.000 2.693 246 S HA 0.577 5.046 4.470 -0.003 0.000 0.276 246 S C 1.463 176.059 174.600 -0.007 0.000 1.192 246 S CA 0.231 58.412 58.200 -0.030 0.000 0.994 246 S CB 1.055 64.205 63.200 -0.084 0.000 1.012 246 S HN 0.717 nan 8.310 nan 0.000 0.550 247 K N 0.234 120.637 120.400 0.006 0.000 2.424 247 K HA 0.638 4.956 4.320 -0.003 0.000 0.200 247 K C 1.016 177.623 176.600 0.012 0.000 1.279 247 K CA 1.640 57.935 56.287 0.014 0.000 0.918 247 K CB -0.945 nan 32.500 nan 0.000 1.287 247 K HN 0.998 nan 8.250 nan 0.000 0.502 248 E N -1.981 118.230 120.200 0.018 0.000 3.212 248 E HA 0.197 4.546 4.350 -0.003 0.000 0.160 248 E C 1.081 177.710 176.600 0.049 0.000 0.776 248 E CA 1.153 57.569 56.400 0.026 0.000 2.864 248 E CB -1.509 nan 29.700 nan 0.000 1.533 248 E HN 1.285 nan 8.360 nan 0.000 0.772 249 K N 2.644 123.071 120.400 0.045 0.000 2.146 249 K HA 0.441 4.760 4.320 -0.003 0.000 0.220 249 K C 0.272 176.912 176.600 0.066 0.000 1.227 249 K CA 0.715 57.033 56.287 0.052 0.000 1.185 249 K CB -1.459 nan 32.500 nan 0.000 1.333 249 K HN 0.926 nan 8.250 nan 0.000 0.242 250 N N -0.212 118.545 118.700 0.094 0.000 2.982 250 N HA 0.542 5.280 4.740 -0.003 0.000 0.319 250 N C 1.090 176.691 175.510 0.152 0.000 1.372 250 N CA 0.261 53.381 53.050 0.117 0.000 0.735 250 N CB -0.198 38.365 38.487 0.125 0.000 1.158 250 N HN 0.221 nan 8.380 nan 0.000 0.505 251 G N -0.824 108.092 108.800 0.193 0.000 2.783 251 G HA2 0.346 4.304 3.960 -0.003 0.000 0.182 251 G HA3 0.346 4.304 3.960 -0.003 0.000 0.182 251 G C -0.601 174.428 174.900 0.215 0.000 1.516 251 G CA -0.164 45.063 45.100 0.212 0.000 1.079 251 G HN 0.546 nan 8.290 nan 0.000 0.573 252 T N 0.154 114.779 114.554 0.118 0.000 2.922 252 T HA 0.417 4.766 4.350 -0.003 0.000 0.285 252 T C -0.950 173.618 174.700 -0.220 0.000 1.005 252 T CA 0.066 62.126 62.100 -0.067 0.000 1.061 252 T CB 1.546 70.280 68.868 -0.222 0.000 1.007 252 T HN 0.408 nan 8.240 nan 0.000 0.502 253 D N 2.028 122.179 120.400 -0.415 0.000 2.432 253 D HA 0.174 4.812 4.640 -0.003 0.000 0.265 253 D C -0.430 175.710 176.300 -0.267 0.000 1.160 253 D CA -0.515 53.089 54.000 -0.660 0.000 0.911 253 D CB 0.393 40.507 40.800 -1.142 0.000 1.052 253 D HN 0.401 nan 8.370 nan 0.000 0.508 254 E N 1.232 121.356 120.200 -0.126 0.000 2.313 254 E HA 0.418 4.766 4.350 -0.003 0.000 0.276 254 E C 0.146 176.737 176.600 -0.014 0.000 1.031 254 E CA -0.647 55.708 56.400 -0.075 0.000 0.857 254 E CB 1.813 31.503 29.700 -0.016 0.000 1.040 254 E HN 0.343 nan 8.360 nan 0.000 0.408 255 V N 0.625 120.522 119.914 -0.029 0.000 3.160 255 V HA 0.534 4.653 4.120 -0.003 0.000 0.310 255 V C -1.561 174.624 176.094 0.150 0.000 1.181 255 V CA -1.026 61.269 62.300 -0.007 0.000 1.047 255 V CB 1.760 33.508 31.823 -0.126 0.000 1.068 255 V HN 0.671 nan 8.190 nan 0.000 0.441 256 Y N 2.197 122.524 120.300 0.046 0.000 2.488 256 Y HA 0.708 5.257 4.550 -0.003 0.000 0.330 256 Y C -0.708 175.343 175.900 0.251 0.000 1.013 256 Y CA -1.370 56.819 58.100 0.149 0.000 1.304 256 Y CB 1.070 39.614 38.460 0.140 0.000 1.098 256 Y HN 0.709 nan 8.280 nan 0.000 0.498 257 I N 8.223 128.707 120.570 -0.144 0.000 2.312 257 I HA 0.303 4.471 4.170 -0.003 0.000 0.291 257 I C -0.814 175.106 176.117 -0.329 0.000 1.031 257 I CA -0.374 60.856 61.300 -0.117 0.000 1.293 257 I CB 0.107 38.160 38.000 0.089 0.000 1.403 257 I HN 0.511 nan 8.210 nan 0.000 0.484 258 F N 5.475 125.044 119.950 -0.635 0.000 2.561 258 F HA 0.550 5.075 4.527 -0.003 0.000 0.313 258 F C -0.137 175.302 175.800 -0.601 0.000 1.126 258 F CA -1.205 56.322 58.000 -0.787 0.000 0.918 258 F CB 0.800 39.493 39.000 -0.511 0.000 1.199 258 F HN 0.459 nan 8.300 nan 0.000 0.444 259 N N 0.000 118.146 118.700 -0.924 0.000 1.763 259 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 259 N CA 0.000 52.822 53.050 -0.380 0.000 0.885 259 N CB 0.000 38.347 38.487 -0.234 0.000 1.341 259 N HN 0.000 nan 8.380 nan 0.000 0.667