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 2d13_1_C DATA FIRST_RESID 3 DATA SEQUENCE GLADVAVLYS GGKDSNYALY WALKSGLRVR YLVSMVSEXX XXXXXXXXXX DATA SEQUENCE ELTSLQARAL GIPIIKGFTK XXXXKEVEDL KNVLEGLKVD GIVAGALASR DATA SEQUENCE YQKERIENVA RELGLKVYTP AWEKDPYQYM LEIIKLGFKV VFVAVSAYGL DATA SEQUENCE NESWLGRELN YKNLEELKKL SEKYGIHIAG EGGEFETFVL DMPFFKAKIV DATA SEQUENCE IDDAEKFWDG LSGKFIIKRA HLEWK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.909 174.900 0.015 0.000 0.946 3 G CA 0.000 45.105 45.100 0.007 0.000 0.502 4 L N 0.980 122.214 121.223 0.019 0.000 2.211 4 L HA -0.267 4.073 4.340 -0.000 0.000 0.216 4 L C 2.823 179.714 176.870 0.036 0.000 1.092 4 L CA 2.150 57.012 54.840 0.036 0.000 0.767 4 L CB -0.021 42.057 42.059 0.032 0.000 0.894 4 L HN 0.677 nan 8.230 nan 0.000 0.437 5 A N -1.948 120.871 122.820 -0.001 0.000 2.251 5 A HA -0.000 4.320 4.320 -0.000 0.000 0.209 5 A C 0.279 177.838 177.584 -0.041 0.000 1.187 5 A CA 0.059 52.074 52.037 -0.037 0.000 0.823 5 A CB -0.174 18.785 19.000 -0.068 0.000 0.846 5 A HN 0.181 nan 8.150 nan 0.000 0.486 6 D N 0.763 121.158 120.400 -0.007 0.000 2.317 6 D HA 0.410 5.050 4.640 -0.000 0.000 0.252 6 D C 0.040 176.363 176.300 0.037 0.000 1.174 6 D CA 0.436 54.435 54.000 -0.002 0.000 0.866 6 D CB 1.470 42.276 40.800 0.010 0.000 1.127 6 D HN 0.288 nan 8.370 nan 0.000 0.467 7 V N -1.041 118.888 119.914 0.024 0.000 3.160 7 V HA 0.956 5.076 4.120 -0.000 0.000 0.310 7 V C -0.996 175.146 176.094 0.081 0.000 1.181 7 V CA -1.202 61.141 62.300 0.072 0.000 1.047 7 V CB 1.828 33.693 31.823 0.069 0.000 1.068 7 V HN 0.484 nan 8.190 nan 0.000 0.441 8 A N 1.120 124.009 122.820 0.115 0.000 2.365 8 A HA 0.904 5.224 4.320 -0.000 0.000 0.318 8 A C -0.850 176.804 177.584 0.117 0.000 1.091 8 A CA -0.728 51.388 52.037 0.132 0.000 0.763 8 A CB 1.808 20.890 19.000 0.137 0.000 1.248 8 A HN 1.417 nan 8.150 nan 0.000 0.442 9 V N 3.168 123.151 119.914 0.115 0.000 2.459 9 V HA 0.310 4.430 4.120 -0.000 0.000 0.295 9 V C -0.129 176.063 176.094 0.164 0.000 1.029 9 V CA -0.430 61.954 62.300 0.141 0.000 0.874 9 V CB 1.509 33.423 31.823 0.151 0.000 0.985 9 V HN 0.768 nan 8.190 nan 0.000 0.438 10 L N 5.293 126.608 121.223 0.154 0.000 2.369 10 L HA 0.347 4.687 4.340 -0.000 0.000 0.279 10 L C -0.827 176.177 176.870 0.223 0.000 1.108 10 L CA 0.022 54.949 54.840 0.144 0.000 0.852 10 L CB -0.051 42.062 42.059 0.089 0.000 1.169 10 L HN 0.604 nan 8.230 nan 0.000 0.452 11 Y N 2.113 122.456 120.300 0.071 0.000 2.376 11 Y HA 0.264 4.814 4.550 -0.000 0.000 0.340 11 Y C 0.765 176.717 175.900 0.087 0.000 0.965 11 Y CA -0.443 57.711 58.100 0.091 0.000 1.078 11 Y CB 2.002 40.516 38.460 0.089 0.000 1.193 11 Y HN 0.610 nan 8.280 nan 0.000 0.452 12 S N 1.414 116.980 115.700 -0.224 0.000 2.733 12 S HA 0.365 4.835 4.470 -0.000 0.000 0.247 12 S C 1.205 175.707 174.600 -0.164 0.000 1.043 12 S CA 0.219 58.355 58.200 -0.106 0.000 1.066 12 S CB 0.545 63.729 63.200 -0.026 0.000 1.045 12 S HN 1.581 nan 8.310 nan 0.000 0.586 13 G N 0.821 109.284 108.800 -0.562 0.000 2.241 13 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.244 13 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.244 13 G C 0.607 175.417 174.900 -0.150 0.000 0.998 13 G CA -0.039 44.884 45.100 -0.295 0.000 0.621 13 G HN 1.139 nan 8.290 nan 0.000 0.519 14 G N 0.053 108.808 108.800 -0.076 0.000 2.621 14 G HA2 0.523 4.483 3.960 -0.000 0.000 0.271 14 G HA3 0.523 4.483 3.960 -0.000 0.000 0.271 14 G C 1.075 175.978 174.900 0.004 0.000 1.236 14 G CA 0.605 45.711 45.100 0.010 0.000 0.958 14 G HN 0.862 nan 8.290 nan 0.000 0.512 15 K N -0.808 119.620 120.400 0.047 0.000 2.103 15 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 15 K C 1.280 177.995 176.600 0.192 0.000 1.048 15 K CA 1.887 58.230 56.287 0.094 0.000 0.930 15 K CB -0.189 32.297 32.500 -0.022 0.000 0.716 15 K HN 0.293 nan 8.250 nan 0.000 0.444 16 D N 1.215 121.729 120.400 0.189 0.000 2.084 16 D HA -0.101 4.539 4.640 -0.000 0.000 0.194 16 D C 2.087 178.549 176.300 0.269 0.000 0.990 16 D CA 1.387 55.549 54.000 0.270 0.000 0.826 16 D CB -0.406 40.504 40.800 0.182 0.000 0.971 16 D HN 0.193 nan 8.370 nan 0.000 0.453 17 S N 0.317 116.103 115.700 0.143 0.000 2.359 17 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 17 S C 1.687 176.448 174.600 0.268 0.000 1.035 17 S CA 0.823 59.095 58.200 0.119 0.000 1.018 17 S CB -0.236 62.863 63.200 -0.169 0.000 0.876 17 S HN 0.278 nan 8.310 nan 0.000 0.448 18 N N -0.194 118.666 118.700 0.267 0.000 2.244 18 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 18 N C 1.557 177.447 175.510 0.633 0.000 1.016 18 N CA 1.044 54.370 53.050 0.460 0.000 0.866 18 N CB -0.295 38.403 38.487 0.350 0.000 0.980 18 N HN 0.475 nan 8.380 nan 0.000 0.430 19 Y N 1.977 122.571 120.300 0.491 0.000 2.200 19 Y HA -0.090 4.460 4.550 -0.000 0.000 0.290 19 Y C 2.424 178.623 175.900 0.498 0.000 1.137 19 Y CA 1.341 59.721 58.100 0.466 0.000 1.163 19 Y CB -0.431 38.190 38.460 0.270 0.000 0.988 19 Y HN 0.030 nan 8.280 nan 0.000 0.518 20 A N 0.139 123.210 122.820 0.418 0.000 1.883 20 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 20 A C 2.192 179.960 177.584 0.307 0.000 1.186 20 A CA 1.960 54.178 52.037 0.302 0.000 0.624 20 A CB -1.290 17.866 19.000 0.259 0.000 0.822 20 A HN 0.557 nan 8.150 nan 0.000 0.444 21 L N -1.655 119.765 121.223 0.328 0.000 2.093 21 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 21 L C 2.314 179.288 176.870 0.174 0.000 1.085 21 L CA 2.367 57.352 54.840 0.243 0.000 0.755 21 L CB -0.843 41.395 42.059 0.299 0.000 0.904 21 L HN 0.529 nan 8.230 nan 0.000 0.435 22 Y N -1.158 119.275 120.300 0.222 0.000 2.165 22 Y HA -0.317 4.233 4.550 -0.000 0.000 0.286 22 Y C 2.266 178.248 175.900 0.136 0.000 1.155 22 Y CA 2.066 60.334 58.100 0.281 0.000 1.164 22 Y CB -0.869 37.826 38.460 0.392 0.000 0.978 22 Y HN 0.428 nan 8.280 nan 0.000 0.513 23 W N 1.022 122.181 121.300 -0.235 0.000 2.354 23 W HA -0.214 4.446 4.660 -0.000 0.000 0.315 23 W C 2.518 178.850 176.519 -0.310 0.000 1.206 23 W CA 2.973 60.133 57.345 -0.308 0.000 1.290 23 W CB -0.826 28.523 29.460 -0.185 0.000 1.152 23 W HN 0.148 nan 8.180 nan 0.000 0.489 24 A N 0.545 123.331 122.820 -0.057 0.000 1.883 24 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 24 A C 2.108 179.357 177.584 -0.559 0.000 1.186 24 A CA 2.141 53.959 52.037 -0.365 0.000 0.624 24 A CB -1.225 17.732 19.000 -0.072 0.000 0.822 24 A HN 0.437 nan 8.150 nan 0.000 0.444 25 L N -1.153 119.716 121.223 -0.591 0.000 2.046 25 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 25 L C 2.622 179.027 176.870 -0.775 0.000 1.077 25 L CA 1.802 56.127 54.840 -0.859 0.000 0.747 25 L CB -0.381 40.742 42.059 -1.560 0.000 0.896 25 L HN 0.318 nan 8.230 nan 0.000 0.432 26 K N 0.182 120.166 120.400 -0.694 0.000 2.057 26 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 26 K C 2.039 178.364 176.600 -0.458 0.000 1.049 26 K CA 1.484 57.515 56.287 -0.427 0.000 0.931 26 K CB -0.230 31.889 32.500 -0.636 0.000 0.714 26 K HN 0.047 nan 8.250 nan 0.000 0.440 27 S N -0.862 114.414 115.700 -0.708 0.000 2.555 27 S HA 0.087 4.557 4.470 -0.000 0.000 0.230 27 S C 1.088 175.411 174.600 -0.462 0.000 0.978 27 S CA 0.847 58.627 58.200 -0.699 0.000 0.934 27 S CB -0.127 62.347 63.200 -1.211 0.000 0.766 27 S HN 0.637 nan 8.310 nan 0.000 0.533 28 G N 0.807 109.363 108.800 -0.407 0.000 2.157 28 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 28 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 28 G C 0.041 174.773 174.900 -0.279 0.000 0.979 28 G CA -0.123 44.805 45.100 -0.287 0.000 0.650 28 G HN 0.439 nan 8.290 nan 0.000 0.529 29 L N -0.120 120.889 121.223 -0.356 0.000 2.464 29 L HA 0.436 4.776 4.340 -0.000 0.000 0.264 29 L C 1.320 178.048 176.870 -0.237 0.000 1.199 29 L CA -0.558 54.111 54.840 -0.286 0.000 0.818 29 L CB 0.635 42.490 42.059 -0.339 0.000 1.102 29 L HN 0.207 nan 8.230 nan 0.000 0.473 30 R N 1.472 121.869 120.500 -0.172 0.000 2.233 30 R HA 0.350 4.690 4.340 -0.000 0.000 0.334 30 R C -1.343 174.870 176.300 -0.144 0.000 1.037 30 R CA -0.542 55.464 56.100 -0.155 0.000 0.920 30 R CB 0.779 31.008 30.300 -0.118 0.000 1.137 30 R HN 0.423 nan 8.270 nan 0.000 0.492 31 V N 7.068 126.880 119.914 -0.170 0.000 2.387 31 V HA 0.146 4.266 4.120 -0.000 0.000 0.260 31 V C 1.272 177.257 176.094 -0.182 0.000 1.054 31 V CA -0.081 62.134 62.300 -0.142 0.000 0.967 31 V CB 0.854 32.589 31.823 -0.147 0.000 1.036 31 V HN 0.822 nan 8.190 nan 0.000 0.481 32 R N 3.093 123.474 120.500 -0.198 0.000 2.210 32 R HA 0.177 4.517 4.340 -0.000 0.000 0.203 32 R C -0.606 175.238 176.300 -0.760 0.000 1.010 32 R CA 0.814 56.637 56.100 -0.462 0.000 1.008 32 R CB 0.242 30.281 30.300 -0.436 0.000 0.923 32 R HN 0.621 nan 8.270 nan 0.000 0.469 33 Y N -0.436 119.838 120.300 -0.045 0.000 2.521 33 Y HA 0.360 4.910 4.550 -0.000 0.000 0.332 33 Y C -0.706 175.165 175.900 -0.048 0.000 1.121 33 Y CA -0.968 57.105 58.100 -0.045 0.000 1.037 33 Y CB 1.511 39.956 38.460 -0.024 0.000 1.330 33 Y HN -0.230 nan 8.280 nan 0.000 0.452 34 L N 3.334 124.613 121.223 0.094 0.000 2.309 34 L HA 0.746 5.086 4.340 -0.000 0.000 0.282 34 L C -0.837 176.086 176.870 0.089 0.000 1.036 34 L CA -1.151 53.705 54.840 0.026 0.000 0.806 34 L CB 1.365 43.322 42.059 -0.170 0.000 1.220 34 L HN 0.351 nan 8.230 nan 0.000 0.429 35 V N 2.042 122.021 119.914 0.108 0.000 2.444 35 V HA 0.330 4.450 4.120 -0.000 0.000 0.294 35 V C -0.142 176.000 176.094 0.080 0.000 1.022 35 V CA -0.344 61.995 62.300 0.066 0.000 0.850 35 V CB 1.737 33.584 31.823 0.040 0.000 0.992 35 V HN 0.786 nan 8.190 nan 0.000 0.426 36 S N 6.658 122.380 115.700 0.036 0.000 2.640 36 S HA 0.663 5.133 4.470 -0.000 0.000 0.320 36 S C -0.595 173.952 174.600 -0.089 0.000 1.097 36 S CA -0.730 57.482 58.200 0.021 0.000 1.092 36 S CB 0.606 63.843 63.200 0.061 0.000 0.988 36 S HN 0.538 nan 8.310 nan 0.000 0.470 37 M N 4.943 124.500 119.600 -0.071 0.000 2.157 37 M HA 0.458 4.938 4.480 -0.000 0.000 0.354 37 M C -0.683 175.550 176.300 -0.111 0.000 1.170 37 M CA -0.654 54.576 55.300 -0.117 0.000 1.060 37 M CB 1.015 33.581 32.600 -0.056 0.000 1.615 37 M HN 0.356 nan 8.290 nan 0.000 0.460 38 V N 1.702 121.501 119.914 -0.192 0.000 2.581 38 V HA 0.707 4.827 4.120 -0.000 0.000 0.303 38 V C 0.129 176.250 176.094 0.046 0.000 1.041 38 V CA -0.574 61.684 62.300 -0.070 0.000 0.907 38 V CB 1.939 33.713 31.823 -0.081 0.000 0.994 38 V HN 0.948 nan 8.190 nan 0.000 0.442 39 S N 0.957 116.703 115.700 0.077 0.000 2.709 39 S HA 0.521 4.991 4.470 -0.000 0.000 0.302 39 S C -0.301 174.355 174.600 0.095 0.000 1.127 39 S CA -0.696 57.559 58.200 0.091 0.000 0.905 39 S CB 1.507 64.742 63.200 0.060 0.000 1.151 39 S HN 0.785 nan 8.310 nan 0.000 0.510 54 L N 1.793 123.041 121.223 0.040 0.000 1.943 54 L HA -0.163 4.176 4.340 -0.000 0.000 0.215 54 L C 2.808 179.873 176.870 0.324 0.000 1.074 54 L CA 2.571 57.468 54.840 0.094 0.000 0.759 54 L CB -1.056 40.875 42.059 -0.214 0.000 0.888 54 L HN 0.427 nan 8.230 nan 0.000 0.433 55 T N -4.069 110.675 114.554 0.316 0.000 2.897 55 T HA -0.139 4.211 4.350 -0.000 0.000 0.271 55 T C 1.862 176.708 174.700 0.244 0.000 1.084 55 T CA 1.482 63.804 62.100 0.371 0.000 1.123 55 T CB -0.323 68.747 68.868 0.337 0.000 0.865 55 T HN 0.186 nan 8.240 nan 0.000 0.496 56 S N 0.696 116.494 115.700 0.163 0.000 2.414 56 S HA 0.276 4.746 4.470 -0.000 0.000 0.227 56 S C 1.821 176.458 174.600 0.062 0.000 1.022 56 S CA 0.252 58.509 58.200 0.095 0.000 0.958 56 S CB -0.350 62.902 63.200 0.087 0.000 0.797 56 S HN 0.405 nan 8.310 nan 0.000 0.493 57 L N 1.174 122.453 121.223 0.093 0.000 2.072 57 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 57 L C 2.588 179.427 176.870 -0.053 0.000 1.079 57 L CA 1.181 56.049 54.840 0.046 0.000 0.752 57 L CB -0.326 41.800 42.059 0.112 0.000 0.906 57 L HN 0.361 nan 8.230 nan 0.000 0.436 58 Q N -0.683 119.125 119.800 0.013 0.000 2.046 58 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 58 Q C 2.348 178.128 176.000 -0.366 0.000 0.975 58 Q CA 1.587 57.255 55.803 -0.224 0.000 0.836 58 Q CB -0.252 28.590 28.738 0.174 0.000 0.896 58 Q HN 0.560 nan 8.270 nan 0.000 0.428 59 A N 1.326 124.039 122.820 -0.179 0.000 1.908 59 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 59 A C 2.047 179.527 177.584 -0.174 0.000 1.181 59 A CA 1.618 53.529 52.037 -0.210 0.000 0.627 59 A CB -0.547 18.391 19.000 -0.103 0.000 0.818 59 A HN 0.220 nan 8.150 nan 0.000 0.445 60 R N -0.622 119.807 120.500 -0.118 0.000 2.081 60 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 60 R C 2.336 178.571 176.300 -0.108 0.000 1.131 60 R CA 1.312 57.383 56.100 -0.049 0.000 0.960 60 R CB -0.372 29.933 30.300 0.009 0.000 0.856 60 R HN 0.472 nan 8.270 nan 0.000 0.436 61 A N 0.604 123.221 122.820 -0.338 0.000 1.972 61 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 61 A C 2.061 179.428 177.584 -0.362 0.000 1.169 61 A CA 1.055 52.792 52.037 -0.500 0.000 0.635 61 A CB -0.288 18.246 19.000 -0.776 0.000 0.810 61 A HN 0.319 nan 8.150 nan 0.000 0.446 62 L N -1.683 119.300 121.223 -0.399 0.000 2.341 62 L HA 0.166 4.506 4.340 -0.000 0.000 0.214 62 L C 1.787 178.604 176.870 -0.088 0.000 1.115 62 L CA 0.676 55.379 54.840 -0.228 0.000 0.820 62 L CB -0.173 41.716 42.059 -0.283 0.000 0.944 62 L HN 0.563 nan 8.230 nan 0.000 0.452 63 G N 0.931 109.691 108.800 -0.066 0.000 2.147 63 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 63 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 63 G C 0.107 174.966 174.900 -0.068 0.000 1.005 63 G CA 0.020 45.109 45.100 -0.018 0.000 0.713 63 G HN 0.294 nan 8.290 nan 0.000 0.515 64 I N 0.974 121.476 120.570 -0.113 0.000 2.378 64 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 64 I C -2.083 173.969 176.117 -0.108 0.000 0.992 64 I CA -2.604 58.615 61.300 -0.135 0.000 1.154 64 I CB 1.979 39.875 38.000 -0.174 0.000 1.315 64 I HN -0.180 nan 8.210 nan 0.000 0.448 65 P HA 0.069 nan 4.420 nan 0.000 0.262 65 P C -0.651 176.681 177.300 0.052 0.000 1.182 65 P CA 0.283 63.391 63.100 0.012 0.000 0.761 65 P CB 0.592 32.324 31.700 0.054 0.000 0.795 66 I N 3.946 124.544 120.570 0.046 0.000 2.404 66 I HA 0.396 4.566 4.170 -0.000 0.000 0.293 66 I C -0.672 175.481 176.117 0.060 0.000 0.992 66 I CA -1.144 60.181 61.300 0.041 0.000 1.149 66 I CB 0.933 38.939 38.000 0.010 0.000 1.315 66 I HN 0.166 nan 8.210 nan 0.000 0.446 67 I N 7.747 128.345 120.570 0.046 0.000 2.321 67 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 67 I C -0.384 175.711 176.117 -0.036 0.000 0.998 67 I CA -0.651 60.648 61.300 -0.002 0.000 1.227 67 I CB 1.106 39.072 38.000 -0.056 0.000 1.368 67 I HN 0.424 nan 8.210 nan 0.000 0.466 68 K N 5.095 125.463 120.400 -0.054 0.000 2.240 68 K HA 0.559 4.879 4.320 -0.000 0.000 0.271 68 K C 0.018 176.463 176.600 -0.259 0.000 1.018 68 K CA -0.399 55.775 56.287 -0.190 0.000 0.874 68 K CB 1.955 34.368 32.500 -0.145 0.000 1.098 68 K HN 0.796 nan 8.250 nan 0.000 0.458 69 G N 2.535 111.113 108.800 -0.370 0.000 2.420 69 G HA2 0.655 4.615 3.960 -0.000 0.000 0.331 69 G HA3 0.655 4.615 3.960 -0.000 0.000 0.331 69 G C -1.222 173.391 174.900 -0.478 0.000 1.168 69 G CA -0.440 44.511 45.100 -0.248 0.000 0.936 69 G HN 0.346 nan 8.290 nan 0.000 0.479 70 F N -0.375 119.585 119.950 0.016 0.000 2.579 70 F HA 0.825 5.352 4.527 -0.000 0.000 0.324 70 F C 0.594 176.402 175.800 0.014 0.000 1.058 70 F CA -0.534 57.476 58.000 0.017 0.000 0.944 70 F CB 3.066 42.075 39.000 0.015 0.000 1.245 70 F HN 0.600 nan 8.300 nan 0.000 0.477 71 T N 1.018 115.700 114.554 0.213 0.000 2.749 71 T HA 0.684 5.034 4.350 -0.000 0.000 0.310 71 T C -1.832 172.930 174.700 0.102 0.000 1.496 71 T CA -0.686 61.486 62.100 0.120 0.000 1.006 71 T CB 1.549 70.458 68.868 0.068 0.000 1.457 71 T HN 0.898 nan 8.240 nan 0.000 0.497 78 E N 2.399 122.613 120.200 0.025 0.000 2.358 78 E HA 0.025 4.375 4.350 -0.000 0.000 0.195 78 E C 1.429 178.033 176.600 0.007 0.000 1.010 78 E CA 1.094 57.507 56.400 0.021 0.000 0.856 78 E CB -0.036 29.681 29.700 0.029 0.000 0.795 78 E HN 0.082 nan 8.360 nan 0.000 0.504 79 V N 1.648 121.563 119.914 0.002 0.000 2.427 79 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 79 V C 2.399 178.483 176.094 -0.016 0.000 1.051 79 V CA 2.173 64.463 62.300 -0.016 0.000 1.048 79 V CB -0.334 31.473 31.823 -0.026 0.000 0.666 79 V HN 0.270 nan 8.190 nan 0.000 0.456 80 E N 0.547 120.743 120.200 -0.007 0.000 2.028 80 E HA -0.217 4.132 4.350 -0.000 0.000 0.191 80 E C 1.893 178.489 176.600 -0.006 0.000 0.988 80 E CA 1.709 58.105 56.400 -0.007 0.000 0.799 80 E CB -0.279 29.421 29.700 -0.000 0.000 0.755 80 E HN 0.576 nan 8.360 nan 0.000 0.447 81 D N 0.267 120.667 120.400 0.000 0.000 2.133 81 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 81 D C 2.030 178.323 176.300 -0.012 0.000 0.997 81 D CA 1.104 55.105 54.000 0.001 0.000 0.840 81 D CB -0.302 40.505 40.800 0.013 0.000 0.947 81 D HN 0.215 nan 8.370 nan 0.000 0.452 82 L N 1.574 122.787 121.223 -0.015 0.000 1.994 82 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 82 L C 2.212 179.067 176.870 -0.025 0.000 1.071 82 L CA 1.861 56.687 54.840 -0.023 0.000 0.745 82 L CB -0.549 41.496 42.059 -0.023 0.000 0.892 82 L HN -0.151 nan 8.230 nan 0.000 0.431 83 K N -0.811 119.575 120.400 -0.024 0.000 2.103 83 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 83 K C 1.923 178.508 176.600 -0.024 0.000 1.048 83 K CA 1.675 57.948 56.287 -0.025 0.000 0.930 83 K CB -0.120 32.366 32.500 -0.024 0.000 0.716 83 K HN 0.388 nan 8.250 nan 0.000 0.444 84 N N 0.403 119.090 118.700 -0.021 0.000 2.120 84 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 84 N C 1.733 177.224 175.510 -0.032 0.000 1.024 84 N CA 1.199 54.237 53.050 -0.021 0.000 0.852 84 N CB -0.353 38.126 38.487 -0.012 0.000 1.003 84 N HN -0.007 nan 8.380 nan 0.000 0.424 85 V N 1.264 121.156 119.914 -0.037 0.000 2.295 85 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 85 V C 2.239 178.290 176.094 -0.071 0.000 1.049 85 V CA 1.227 63.493 62.300 -0.057 0.000 1.024 85 V CB -0.484 31.304 31.823 -0.058 0.000 0.648 85 V HN 0.256 nan 8.190 nan 0.000 0.447 86 L N -0.061 121.131 121.223 -0.050 0.000 2.201 86 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 86 L C 2.571 179.418 176.870 -0.038 0.000 1.105 86 L CA 1.575 56.389 54.840 -0.042 0.000 0.775 86 L CB -0.632 41.414 42.059 -0.023 0.000 0.913 86 L HN 0.464 nan 8.230 nan 0.000 0.440 87 E N 0.982 121.161 120.200 -0.035 0.000 2.118 87 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 87 E C 1.895 178.477 176.600 -0.031 0.000 0.992 87 E CA 1.322 57.706 56.400 -0.028 0.000 0.804 87 E CB -0.075 29.611 29.700 -0.024 0.000 0.741 87 E HN 0.468 nan 8.360 nan 0.000 0.458 88 G N 0.863 109.633 108.800 -0.049 0.000 3.088 88 G HA2 0.176 4.136 3.960 -0.000 0.000 0.212 88 G HA3 0.176 4.136 3.960 -0.000 0.000 0.212 88 G C 0.403 175.262 174.900 -0.069 0.000 1.173 88 G CA -0.314 44.754 45.100 -0.054 0.000 0.779 88 G HN 0.041 nan 8.290 nan 0.000 0.540 89 L N -0.111 121.072 121.223 -0.068 0.000 2.322 89 L HA 0.407 4.747 4.340 -0.000 0.000 0.279 89 L C 0.130 177.019 176.870 0.033 0.000 1.036 89 L CA -0.791 54.019 54.840 -0.050 0.000 0.807 89 L CB 1.973 43.977 42.059 -0.091 0.000 1.226 89 L HN -0.121 nan 8.230 nan 0.000 0.433 90 K N 3.124 123.577 120.400 0.088 0.000 2.502 90 K HA 0.263 4.583 4.320 -0.000 0.000 0.244 90 K C -0.594 176.060 176.600 0.090 0.000 1.249 90 K CA -0.187 56.147 56.287 0.078 0.000 1.193 90 K CB 0.051 32.596 32.500 0.075 0.000 1.674 90 K HN 0.461 nan 8.250 nan 0.000 0.302 91 V N -2.643 117.320 119.914 0.081 0.000 3.074 91 V HA 0.346 4.466 4.120 -0.000 0.000 0.314 91 V C 0.272 176.406 176.094 0.066 0.000 1.117 91 V CA -0.857 61.492 62.300 0.082 0.000 1.014 91 V CB 2.095 33.982 31.823 0.106 0.000 1.057 91 V HN 0.277 nan 8.190 nan 0.000 0.438 92 D N 0.932 121.377 120.400 0.076 0.000 2.355 92 D HA 0.418 5.058 4.640 -0.000 0.000 0.206 92 D C 0.622 176.981 176.300 0.098 0.000 1.010 92 D CA 1.119 55.164 54.000 0.076 0.000 0.875 92 D CB 0.576 41.424 40.800 0.081 0.000 0.966 92 D HN 1.132 nan 8.370 nan 0.000 0.512 93 G N -0.067 108.819 108.800 0.143 0.000 2.649 93 G HA2 0.520 4.480 3.960 -0.000 0.000 0.290 93 G HA3 0.520 4.480 3.960 -0.000 0.000 0.290 93 G C -1.469 173.547 174.900 0.193 0.000 1.426 93 G CA -0.811 44.402 45.100 0.188 0.000 0.794 93 G HN 0.252 nan 8.290 nan 0.000 0.483 94 I N -1.672 119.015 120.570 0.193 0.000 2.533 94 I HA 0.768 4.938 4.170 -0.000 0.000 0.290 94 I C -1.031 175.221 176.117 0.224 0.000 1.056 94 I CA -1.277 60.121 61.300 0.164 0.000 1.057 94 I CB 2.195 40.243 38.000 0.080 0.000 1.240 94 I HN 0.220 nan 8.210 nan 0.000 0.423 95 V N 4.982 125.020 119.914 0.207 0.000 2.394 95 V HA 0.813 4.933 4.120 -0.000 0.000 0.282 95 V C 0.593 176.764 176.094 0.130 0.000 1.031 95 V CA -0.244 62.178 62.300 0.203 0.000 0.881 95 V CB 1.094 33.038 31.823 0.203 0.000 0.982 95 V HN 0.965 nan 8.190 nan 0.000 0.451 96 A N 3.215 126.083 122.820 0.080 0.000 2.354 96 A HA 0.803 5.123 4.320 -0.000 0.000 0.321 96 A C 0.884 178.509 177.584 0.067 0.000 1.125 96 A CA -0.065 52.006 52.037 0.056 0.000 0.799 96 A CB 1.670 20.666 19.000 -0.006 0.000 1.293 96 A HN 0.999 nan 8.150 nan 0.000 0.452 97 G N 0.068 108.921 108.800 0.090 0.000 3.337 97 G HA2 0.459 4.419 3.960 -0.000 0.000 0.246 97 G HA3 0.459 4.419 3.960 -0.000 0.000 0.246 97 G C 0.631 175.591 174.900 0.101 0.000 1.131 97 G CA 0.698 45.873 45.100 0.125 0.000 0.773 97 G HN 1.334 nan 8.290 nan 0.000 0.544 98 A N 0.115 122.978 122.820 0.072 0.000 2.567 98 A HA 0.337 4.657 4.320 -0.000 0.000 0.240 98 A C 1.171 178.892 177.584 0.227 0.000 1.053 98 A CA 0.064 52.172 52.037 0.117 0.000 0.755 98 A CB 0.508 19.532 19.000 0.039 0.000 0.978 98 A HN 0.392 nan 8.150 nan 0.000 0.507 99 L N 2.473 123.792 121.223 0.161 0.000 2.262 99 L HA 0.466 4.806 4.340 -0.000 0.000 0.197 99 L C 1.908 178.750 176.870 -0.046 0.000 1.073 99 L CA 2.486 57.327 54.840 0.001 0.000 0.800 99 L CB -0.051 41.907 42.059 -0.168 0.000 0.987 99 L HN 0.813 nan 8.230 nan 0.000 0.470 100 A N -2.455 120.386 122.820 0.034 0.000 2.710 100 A HA 0.293 4.613 4.320 -0.000 0.000 0.212 100 A C 0.749 178.440 177.584 0.178 0.000 1.358 100 A CA 0.284 52.220 52.037 -0.169 0.000 1.048 100 A CB -0.220 18.660 19.000 -0.200 0.000 1.345 100 A HN 0.160 nan 8.150 nan 0.000 0.583 101 S N 0.540 116.423 115.700 0.304 0.000 2.414 101 S HA 0.290 4.760 4.470 -0.000 0.000 0.290 101 S C 1.204 176.004 174.600 0.334 0.000 1.160 101 S CA -0.400 57.954 58.200 0.256 0.000 1.069 101 S CB 0.203 63.498 63.200 0.159 0.000 1.012 101 S HN 0.402 nan 8.310 nan 0.000 0.510 102 R N 3.417 124.116 120.500 0.332 0.000 2.092 102 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 102 R C 1.652 178.016 176.300 0.107 0.000 1.119 102 R CA 1.628 57.870 56.100 0.236 0.000 0.970 102 R CB -0.855 29.580 30.300 0.224 0.000 0.864 102 R HN 0.815 nan 8.270 nan 0.000 0.440 103 Y N 1.905 122.225 120.300 0.034 0.000 2.070 103 Y HA -0.315 4.235 4.550 -0.000 0.000 0.280 103 Y C 2.047 177.933 175.900 -0.023 0.000 1.148 103 Y CA 1.911 60.013 58.100 0.002 0.000 1.125 103 Y CB -0.233 38.232 38.460 0.008 0.000 0.975 103 Y HN 0.108 nan 8.280 nan 0.000 0.492 104 Q N 0.020 119.845 119.800 0.042 0.000 2.061 104 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 104 Q C 2.353 178.252 176.000 -0.168 0.000 0.984 104 Q CA 1.943 57.707 55.803 -0.064 0.000 0.846 104 Q CB -0.319 28.440 28.738 0.035 0.000 0.902 104 Q HN 0.449 nan 8.270 nan 0.000 0.421 105 K N 1.092 121.378 120.400 -0.190 0.000 2.057 105 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 105 K C 1.781 178.208 176.600 -0.289 0.000 1.049 105 K CA 1.345 57.434 56.287 -0.330 0.000 0.931 105 K CB 0.116 32.237 32.500 -0.631 0.000 0.714 105 K HN 0.215 nan 8.250 nan 0.000 0.440 106 E N 0.059 120.111 120.200 -0.247 0.000 2.051 106 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 106 E C 2.195 178.656 176.600 -0.231 0.000 0.991 106 E CA 1.064 57.333 56.400 -0.217 0.000 0.799 106 E CB 0.031 29.627 29.700 -0.175 0.000 0.748 106 E HN 0.279 nan 8.360 nan 0.000 0.449 107 R N 0.374 120.691 120.500 -0.305 0.000 2.096 107 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 107 R C 2.404 178.595 176.300 -0.181 0.000 1.127 107 R CA 1.050 56.988 56.100 -0.270 0.000 0.968 107 R CB -0.297 29.788 30.300 -0.359 0.000 0.861 107 R HN 0.225 nan 8.270 nan 0.000 0.440 108 I N 0.744 121.210 120.570 -0.174 0.000 2.315 108 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 108 I C 2.002 178.041 176.117 -0.130 0.000 1.117 108 I CA 1.309 62.530 61.300 -0.131 0.000 1.404 108 I CB -0.220 37.707 38.000 -0.123 0.000 1.071 108 I HN 0.192 nan 8.210 nan 0.000 0.419 109 E N 0.655 120.759 120.200 -0.161 0.000 2.150 109 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 109 E C 1.838 178.367 176.600 -0.119 0.000 0.985 109 E CA 0.712 57.022 56.400 -0.150 0.000 0.814 109 E CB -0.096 29.496 29.700 -0.180 0.000 0.752 109 E HN 0.496 nan 8.360 nan 0.000 0.466 110 N N 0.409 119.038 118.700 -0.118 0.000 2.188 110 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 110 N C 1.946 177.409 175.510 -0.078 0.000 1.018 110 N CA 0.895 53.888 53.050 -0.094 0.000 0.858 110 N CB 0.206 38.632 38.487 -0.101 0.000 0.989 110 N HN 0.006 nan 8.380 nan 0.000 0.426 111 V N 1.724 121.589 119.914 -0.081 0.000 2.358 111 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 111 V C 2.464 178.526 176.094 -0.053 0.000 1.047 111 V CA 1.717 63.980 62.300 -0.062 0.000 1.035 111 V CB -0.761 31.027 31.823 -0.060 0.000 0.658 111 V HN 0.266 nan 8.190 nan 0.000 0.452 112 A N 0.256 123.039 122.820 -0.061 0.000 1.902 112 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 112 A C 2.408 179.962 177.584 -0.051 0.000 1.181 112 A CA 2.073 54.078 52.037 -0.053 0.000 0.623 112 A CB -0.575 18.384 19.000 -0.068 0.000 0.818 112 A HN 0.500 nan 8.150 nan 0.000 0.443 113 R N 0.002 120.466 120.500 -0.060 0.000 2.080 113 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 113 R C 1.910 178.185 176.300 -0.040 0.000 1.137 113 R CA 1.924 57.992 56.100 -0.053 0.000 0.943 113 R CB -0.389 29.876 30.300 -0.058 0.000 0.846 113 R HN 0.642 nan 8.270 nan 0.000 0.431 114 E N -0.025 120.151 120.200 -0.040 0.000 2.331 114 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 114 E C 1.442 178.027 176.600 -0.026 0.000 1.008 114 E CA 0.958 57.339 56.400 -0.032 0.000 0.843 114 E CB 0.083 29.763 29.700 -0.032 0.000 0.761 114 E HN 0.443 nan 8.360 nan 0.000 0.507 115 L N -1.149 120.059 121.223 -0.026 0.000 2.766 115 L HA 0.252 4.592 4.340 -0.000 0.000 0.242 115 L C 1.029 177.889 176.870 -0.016 0.000 1.136 115 L CA 0.062 54.890 54.840 -0.019 0.000 0.933 115 L CB 0.690 42.738 42.059 -0.018 0.000 1.241 115 L HN 0.136 nan 8.230 nan 0.000 0.522 116 G N 1.480 110.267 108.800 -0.021 0.000 2.225 116 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.264 116 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.264 116 G C -0.163 174.727 174.900 -0.017 0.000 1.060 116 G CA 0.037 45.125 45.100 -0.019 0.000 0.833 116 G HN 0.223 nan 8.290 nan 0.000 0.498 117 L N -0.786 120.424 121.223 -0.023 0.000 2.334 117 L HA 0.562 4.902 4.340 -0.000 0.000 0.273 117 L C 0.887 177.728 176.870 -0.047 0.000 1.013 117 L CA -1.138 53.692 54.840 -0.016 0.000 0.816 117 L CB 1.486 43.544 42.059 -0.002 0.000 1.278 117 L HN 0.003 nan 8.230 nan 0.000 0.431 118 K N 0.944 121.312 120.400 -0.053 0.000 2.168 118 K HA 0.539 4.859 4.320 -0.000 0.000 0.258 118 K C -1.030 175.453 176.600 -0.195 0.000 1.010 118 K CA -0.527 55.665 56.287 -0.159 0.000 0.929 118 K CB 1.603 33.979 32.500 -0.207 0.000 0.998 118 K HN 0.234 nan 8.250 nan 0.000 0.479 119 V N 2.521 122.237 119.914 -0.330 0.000 2.588 119 V HA 0.298 4.418 4.120 -0.000 0.000 0.304 119 V C -1.364 174.500 176.094 -0.383 0.000 1.042 119 V CA -0.985 61.166 62.300 -0.249 0.000 0.877 119 V CB 0.949 32.658 31.823 -0.191 0.000 0.996 119 V HN 0.580 nan 8.190 nan 0.000 0.425 120 Y N 1.900 122.161 120.300 -0.066 0.000 2.364 120 Y HA 0.606 5.156 4.550 -0.000 0.000 0.340 120 Y C 0.709 176.481 175.900 -0.215 0.000 0.975 120 Y CA -0.749 57.269 58.100 -0.136 0.000 1.089 120 Y CB 2.353 40.774 38.460 -0.065 0.000 1.192 120 Y HN 0.671 nan 8.280 nan 0.000 0.454 121 T N 0.176 114.646 114.554 -0.139 0.000 3.418 121 T HA 0.198 4.548 4.350 -0.000 0.000 0.315 121 T C -2.206 172.400 174.700 -0.156 0.000 1.447 121 T CA -1.745 60.268 62.100 -0.145 0.000 1.641 121 T CB 0.849 69.582 68.868 -0.224 0.000 0.904 121 T HN 0.383 nan 8.240 nan 0.000 0.640 122 P HA -0.046 nan 4.420 nan 0.000 0.221 122 P C 1.320 178.578 177.300 -0.069 0.000 1.145 122 P CA 0.846 63.618 63.100 -0.547 0.000 0.795 122 P CB 0.071 31.002 31.700 -1.281 0.000 0.775 123 A N -1.557 121.292 122.820 0.049 0.000 2.195 123 A HA -0.001 4.319 4.320 -0.000 0.000 0.210 123 A C 0.958 178.528 177.584 -0.023 0.000 1.165 123 A CA -0.617 51.419 52.037 -0.002 0.000 0.806 123 A CB -1.222 17.746 19.000 -0.053 0.000 0.847 123 A HN 0.273 nan 8.150 nan 0.000 0.482 124 W N 2.475 123.683 121.300 -0.153 0.000 2.561 124 W HA -0.098 4.562 4.660 0.000 0.000 0.343 124 W C -0.217 176.232 176.519 -0.117 0.000 1.190 124 W CA 1.137 58.406 57.345 -0.127 0.000 1.232 124 W CB -0.022 29.379 29.460 -0.098 0.000 1.195 124 W HN 0.617 nan 8.180 nan 0.000 0.571 125 E N 1.549 121.260 120.200 -0.816 0.000 2.450 125 E HA -0.294 4.056 4.350 -0.000 0.000 0.244 125 E C 0.163 176.540 176.600 -0.372 0.000 1.226 125 E CA 1.079 57.033 56.400 -0.743 0.000 0.720 125 E CB -1.155 27.967 29.700 -0.964 0.000 1.254 125 E HN 0.492 nan 8.360 nan 0.000 0.399 126 K N 0.862 121.089 120.400 -0.289 0.000 2.144 126 K HA 0.315 4.635 4.320 -0.000 0.000 0.270 126 K C -0.159 176.348 176.600 -0.155 0.000 1.005 126 K CA -0.689 55.487 56.287 -0.185 0.000 0.932 126 K CB 1.108 33.515 32.500 -0.154 0.000 1.021 126 K HN -0.130 nan 8.250 nan 0.000 0.462 127 D N 3.122 123.479 120.400 -0.071 0.000 2.586 127 D HA -0.037 4.603 4.640 -0.000 0.000 0.234 127 D C -1.670 174.660 176.300 0.050 0.000 1.132 127 D CA -1.013 52.979 54.000 -0.013 0.000 0.860 127 D CB 0.871 41.683 40.800 0.020 0.000 1.159 127 D HN 0.336 nan 8.370 nan 0.000 0.490 128 P HA -0.218 nan 4.420 nan 0.000 0.213 128 P C 0.947 178.397 177.300 0.249 0.000 1.176 128 P CA 1.185 64.404 63.100 0.199 0.000 0.919 128 P CB -0.169 31.597 31.700 0.110 0.000 0.791 129 Y N 0.523 120.857 120.300 0.056 0.000 2.128 129 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 129 Y C 2.252 178.182 175.900 0.051 0.000 1.154 129 Y CA 1.680 59.809 58.100 0.048 0.000 1.149 129 Y CB -1.111 37.359 38.460 0.017 0.000 0.976 129 Y HN -0.059 nan 8.280 nan 0.000 0.505 130 Q N -1.037 118.704 119.800 -0.098 0.000 2.170 130 Q HA -0.218 4.122 4.340 -0.000 0.000 0.203 130 Q C 2.136 178.079 176.000 -0.095 0.000 0.976 130 Q CA 1.669 57.359 55.803 -0.189 0.000 0.858 130 Q CB -1.018 27.682 28.738 -0.064 0.000 0.907 130 Q HN 0.694 nan 8.270 nan 0.000 0.433 131 Y N 1.064 121.269 120.300 -0.159 0.000 2.114 131 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 131 Y C 2.056 177.820 175.900 -0.226 0.000 1.143 131 Y CA 1.463 59.432 58.100 -0.219 0.000 1.135 131 Y CB -0.289 38.058 38.460 -0.188 0.000 0.980 131 Y HN -0.003 nan 8.280 nan 0.000 0.499 132 M N -0.312 119.147 119.600 -0.234 0.000 2.149 132 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 132 M C 2.358 178.503 176.300 -0.258 0.000 1.064 132 M CA 1.428 56.557 55.300 -0.284 0.000 1.102 132 M CB -1.342 31.239 32.600 -0.032 0.000 1.369 132 M HN 0.390 nan 8.290 nan 0.000 0.408 133 L N -0.292 120.792 121.223 -0.233 0.000 2.046 133 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 133 L C 2.538 179.332 176.870 -0.126 0.000 1.077 133 L CA 1.420 56.170 54.840 -0.150 0.000 0.747 133 L CB -0.524 41.393 42.059 -0.237 0.000 0.896 133 L HN 0.385 nan 8.230 nan 0.000 0.432 134 E N 0.760 120.853 120.200 -0.179 0.000 2.077 134 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 134 E C 2.285 178.723 176.600 -0.270 0.000 0.989 134 E CA 1.266 57.575 56.400 -0.151 0.000 0.800 134 E CB -0.080 29.562 29.700 -0.096 0.000 0.746 134 E HN 0.424 nan 8.360 nan 0.000 0.452 135 I N 0.978 121.261 120.570 -0.479 0.000 2.118 135 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 135 I C 2.425 178.290 176.117 -0.421 0.000 1.070 135 I CA 1.376 62.258 61.300 -0.696 0.000 1.327 135 I CB -0.276 37.260 38.000 -0.773 0.000 1.034 135 I HN 0.258 nan 8.210 nan 0.000 0.405 136 I N 0.354 120.732 120.570 -0.319 0.000 2.142 136 I HA -0.337 3.833 4.170 -0.000 0.000 0.240 136 I C 2.648 178.635 176.117 -0.218 0.000 1.078 136 I CA 1.463 62.576 61.300 -0.312 0.000 1.343 136 I CB -0.565 37.124 38.000 -0.519 0.000 1.046 136 I HN 0.227 nan 8.210 nan 0.000 0.405 137 K N 1.581 121.919 120.400 -0.105 0.000 2.074 137 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 137 K C 2.048 178.640 176.600 -0.014 0.000 1.048 137 K CA 1.534 57.833 56.287 0.019 0.000 0.926 137 K CB -0.183 32.352 32.500 0.059 0.000 0.713 137 K HN 0.309 nan 8.250 nan 0.000 0.444 138 L N -0.246 120.943 121.223 -0.057 0.000 2.633 138 L HA -0.020 4.320 4.340 -0.000 0.000 0.235 138 L C 1.265 178.145 176.870 0.018 0.000 1.163 138 L CA 0.779 55.594 54.840 -0.042 0.000 0.859 138 L CB -0.181 41.779 42.059 -0.165 0.000 0.973 138 L HN 0.663 nan 8.230 nan 0.000 0.451 139 G N -1.224 107.582 108.800 0.009 0.000 2.159 139 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.227 139 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.227 139 G C 0.119 175.003 174.900 -0.026 0.000 0.986 139 G CA -0.641 44.442 45.100 -0.028 0.000 0.651 139 G HN 0.104 nan 8.290 nan 0.000 0.523 140 F N 1.416 121.219 119.950 -0.246 0.000 2.578 140 F HA 0.444 4.971 4.527 0.000 0.000 0.376 140 F C 1.028 176.675 175.800 -0.256 0.000 1.085 140 F CA -0.013 57.825 58.000 -0.270 0.000 1.260 140 F CB 0.864 39.709 39.000 -0.259 0.000 1.095 140 F HN -0.205 nan 8.300 nan 0.000 0.573 141 K N 4.068 124.372 120.400 -0.160 0.000 2.347 141 K HA 0.447 4.767 4.320 -0.000 0.000 0.262 141 K C -1.018 175.492 176.600 -0.150 0.000 1.052 141 K CA -0.320 55.876 56.287 -0.152 0.000 0.946 141 K CB 1.310 33.704 32.500 -0.176 0.000 1.220 141 K HN 0.287 nan 8.250 nan 0.000 0.450 142 V N 2.986 122.828 119.914 -0.120 0.000 2.555 142 V HA 0.491 4.611 4.120 -0.000 0.000 0.302 142 V C -0.111 175.876 176.094 -0.178 0.000 1.038 142 V CA -0.989 61.221 62.300 -0.150 0.000 0.887 142 V CB 2.252 33.972 31.823 -0.172 0.000 0.991 142 V HN 0.300 nan 8.190 nan 0.000 0.434 143 V N 3.754 123.590 119.914 -0.130 0.000 2.769 143 V HA 0.508 4.628 4.120 -0.000 0.000 0.312 143 V C -0.759 175.254 176.094 -0.135 0.000 1.061 143 V CA -0.720 61.525 62.300 -0.092 0.000 0.931 143 V CB 2.091 33.941 31.823 0.046 0.000 1.010 143 V HN 0.679 nan 8.190 nan 0.000 0.433 144 F N 3.317 123.280 119.950 0.021 0.000 2.438 144 F HA 0.273 4.800 4.527 0.000 0.000 0.360 144 F C 1.072 176.947 175.800 0.124 0.000 1.118 144 F CA -0.108 57.931 58.000 0.065 0.000 1.164 144 F CB 1.104 40.122 39.000 0.029 0.000 1.131 144 F HN 0.381 nan 8.300 nan 0.000 0.527 145 V N 0.704 120.823 119.914 0.341 0.000 3.621 145 V HA 0.703 4.823 4.120 -0.000 0.000 0.285 145 V C 0.485 176.794 176.094 0.358 0.000 1.346 145 V CA 0.305 62.836 62.300 0.385 0.000 1.104 145 V CB -0.569 31.450 31.823 0.326 0.000 0.913 145 V HN 0.686 nan 8.190 nan 0.000 0.432 146 A N 0.430 123.470 122.820 0.366 0.000 2.577 146 A HA 0.803 5.123 4.320 -0.000 0.000 0.297 146 A C -0.981 176.828 177.584 0.374 0.000 1.060 146 A CA 0.027 52.267 52.037 0.338 0.000 0.697 146 A CB 1.913 21.074 19.000 0.268 0.000 1.281 146 A HN 1.412 nan 8.150 nan 0.000 0.402 147 V N -1.364 118.757 119.914 0.346 0.000 2.808 147 V HA 0.947 5.067 4.120 -0.000 0.000 0.308 147 V C -0.306 175.964 176.094 0.294 0.000 1.099 147 V CA -0.006 62.485 62.300 0.318 0.000 0.920 147 V CB 1.625 33.610 31.823 0.269 0.000 1.014 147 V HN 1.632 nan 8.190 nan 0.000 0.425 148 S N 2.371 118.201 115.700 0.217 0.000 2.605 148 S HA 0.802 5.272 4.470 -0.000 0.000 0.142 148 S C -0.508 174.161 174.600 0.115 0.000 1.452 148 S CA 0.451 58.745 58.200 0.157 0.000 1.240 148 S CB -0.118 63.155 63.200 0.120 0.000 1.538 148 S HN 2.271 nan 8.310 nan 0.000 0.394 149 A N 2.111 125.001 122.820 0.117 0.000 2.513 149 A HA 0.552 4.872 4.320 -0.000 0.000 0.296 149 A C -1.248 176.375 177.584 0.064 0.000 1.052 149 A CA -0.633 51.455 52.037 0.085 0.000 0.714 149 A CB 0.600 19.638 19.000 0.064 0.000 1.279 149 A HN 0.699 nan 8.150 nan 0.000 0.397 150 Y N 1.909 122.160 120.300 -0.082 0.000 2.810 150 Y HA 0.328 4.877 4.550 -0.000 0.000 0.332 150 Y C 1.403 177.045 175.900 -0.429 0.000 1.243 150 Y CA 1.937 59.922 58.100 -0.190 0.000 1.537 150 Y CB 0.400 38.766 38.460 -0.157 0.000 1.265 150 Y HN 2.013 nan 8.280 nan 0.000 0.572 151 G N 4.068 112.287 108.800 -0.968 0.000 2.376 151 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.208 151 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.208 151 G C -0.363 174.321 174.900 -0.360 0.000 1.032 151 G CA -0.062 44.381 45.100 -1.094 0.000 0.641 151 G HN 0.662 nan 8.290 nan 0.000 0.503 152 L N 3.051 124.150 121.223 -0.206 0.000 2.261 152 L HA 0.426 4.766 4.340 -0.000 0.000 0.289 152 L C 0.604 177.565 176.870 0.152 0.000 1.059 152 L CA -0.737 54.037 54.840 -0.110 0.000 0.816 152 L CB 0.746 42.637 42.059 -0.280 0.000 1.191 152 L HN 0.585 nan 8.230 nan 0.000 0.431 153 N N 1.368 120.188 118.700 0.200 0.000 2.476 153 N HA 0.064 4.804 4.740 -0.000 0.000 0.287 153 N C 0.781 176.003 175.510 -0.480 0.000 1.262 153 N CA -0.745 52.321 53.050 0.028 0.000 0.980 153 N CB 0.325 38.807 38.487 -0.007 0.000 1.163 153 N HN 0.560 nan 8.380 nan 0.000 0.592 154 E N -1.346 118.081 120.200 -1.288 0.000 2.338 154 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 154 E C 0.996 177.228 176.600 -0.614 0.000 1.007 154 E CA 1.201 56.733 56.400 -1.447 0.000 0.849 154 E CB -0.330 28.212 29.700 -1.930 0.000 0.774 154 E HN 0.624 nan 8.360 nan 0.000 0.506 155 S N -0.128 115.292 115.700 -0.465 0.000 2.500 155 S HA -0.133 4.337 4.470 -0.000 0.000 0.239 155 S C 1.222 175.530 174.600 -0.488 0.000 0.989 155 S CA 0.473 58.414 58.200 -0.433 0.000 0.951 155 S CB -0.714 62.214 63.200 -0.453 0.000 0.759 155 S HN 0.532 nan 8.310 nan 0.000 0.523 156 W N 1.511 122.594 121.300 -0.361 0.000 2.658 156 W HA 0.408 5.068 4.660 -0.000 0.000 0.263 156 W C 0.483 176.848 176.519 -0.257 0.000 1.274 156 W CA -0.628 56.484 57.345 -0.388 0.000 1.343 156 W CB -0.242 28.905 29.460 -0.522 0.000 1.106 156 W HN 0.158 nan 8.180 nan 0.000 0.615 157 L N 1.655 122.854 121.223 -0.039 0.000 2.562 157 L HA 0.140 4.480 4.340 -0.000 0.000 0.271 157 L C 1.544 178.192 176.870 -0.370 0.000 1.167 157 L CA 1.096 55.918 54.840 -0.030 0.000 0.917 157 L CB -0.442 41.663 42.059 0.077 0.000 1.187 157 L HN 0.431 nan 8.230 nan 0.000 0.482 158 G N 2.705 111.058 108.800 -0.745 0.000 2.179 158 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 158 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 158 G C 0.512 175.074 174.900 -0.564 0.000 0.977 158 G CA 0.058 44.219 45.100 -1.564 0.000 0.641 158 G HN 0.605 nan 8.290 nan 0.000 0.533 159 R N 0.929 121.298 120.500 -0.219 0.000 2.543 159 R HA 0.466 4.806 4.340 -0.000 0.000 0.277 159 R C 0.189 176.552 176.300 0.106 0.000 1.074 159 R CA -0.174 55.884 56.100 -0.071 0.000 1.076 159 R CB 0.357 30.588 30.300 -0.115 0.000 0.993 159 R HN 0.398 nan 8.270 nan 0.000 0.459 160 E N 3.347 123.560 120.200 0.022 0.000 2.174 160 E HA 0.096 4.446 4.350 -0.000 0.000 0.282 160 E C -0.996 175.645 176.600 0.069 0.000 0.992 160 E CA -0.812 55.599 56.400 0.018 0.000 0.803 160 E CB 0.901 30.578 29.700 -0.038 0.000 1.090 160 E HN 0.334 nan 8.360 nan 0.000 0.396 161 L N 5.635 126.884 121.223 0.045 0.000 2.500 161 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 161 L C -0.931 175.909 176.870 -0.051 0.000 1.149 161 L CA 0.529 55.410 54.840 0.068 0.000 0.897 161 L CB -0.336 41.677 42.059 -0.076 0.000 1.178 161 L HN 0.634 nan 8.230 nan 0.000 0.473 162 N N 2.159 120.836 118.700 -0.038 0.000 2.774 162 N HA 0.267 5.007 4.740 -0.000 0.000 0.264 162 N C 0.230 175.690 175.510 -0.084 0.000 1.415 162 N CA -0.665 52.294 53.050 -0.152 0.000 0.815 162 N CB 0.180 38.611 38.487 -0.094 0.000 1.514 162 N HN 0.259 nan 8.380 nan 0.000 0.523 163 Y N -0.056 120.252 120.300 0.013 0.000 2.128 163 Y HA -0.085 4.465 4.550 0.000 0.000 0.284 163 Y C 2.410 178.334 175.900 0.040 0.000 1.154 163 Y CA 1.714 59.829 58.100 0.025 0.000 1.149 163 Y CB -0.420 38.045 38.460 0.009 0.000 0.976 163 Y HN 0.673 nan 8.280 nan 0.000 0.505 164 K N 0.961 121.468 120.400 0.179 0.000 2.015 164 K HA -0.297 4.023 4.320 -0.000 0.000 0.216 164 K C 1.511 178.155 176.600 0.074 0.000 1.052 164 K CA 2.402 58.745 56.287 0.093 0.000 0.937 164 K CB -0.481 32.040 32.500 0.035 0.000 0.719 164 K HN 0.567 nan 8.250 nan 0.000 0.446 165 N N 0.884 119.616 118.700 0.055 0.000 2.409 165 N HA -0.147 4.593 4.740 -0.000 0.000 0.179 165 N C 1.775 177.424 175.510 0.232 0.000 1.032 165 N CA 0.724 53.816 53.050 0.069 0.000 0.898 165 N CB -0.416 38.032 38.487 -0.066 0.000 0.971 165 N HN 0.173 nan 8.380 nan 0.000 0.441 166 L N 0.701 122.053 121.223 0.215 0.000 2.083 166 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 166 L C 1.925 178.938 176.870 0.238 0.000 1.083 166 L CA 1.811 56.798 54.840 0.245 0.000 0.752 166 L CB -0.624 41.574 42.059 0.231 0.000 0.899 166 L HN 0.080 nan 8.230 nan 0.000 0.433 167 E N -0.134 120.190 120.200 0.206 0.000 2.047 167 E HA -0.269 4.081 4.350 -0.000 0.000 0.191 167 E C 2.097 178.766 176.600 0.114 0.000 0.987 167 E CA 1.368 57.856 56.400 0.147 0.000 0.799 167 E CB -0.229 29.541 29.700 0.116 0.000 0.752 167 E HN 0.671 nan 8.360 nan 0.000 0.449 168 E N 0.380 120.662 120.200 0.136 0.000 2.130 168 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 168 E C 2.130 178.865 176.600 0.226 0.000 0.998 168 E CA 0.838 57.329 56.400 0.151 0.000 0.806 168 E CB -0.014 29.756 29.700 0.115 0.000 0.738 168 E HN 0.054 nan 8.360 nan 0.000 0.459 169 L N 1.362 122.744 121.223 0.265 0.000 2.044 169 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 169 L C 2.295 179.187 176.870 0.036 0.000 1.075 169 L CA 1.871 56.766 54.840 0.091 0.000 0.747 169 L CB -0.519 41.525 42.059 -0.025 0.000 0.903 169 L HN -0.043 nan 8.230 nan 0.000 0.435 170 K N -0.483 119.942 120.400 0.043 0.000 2.059 170 K HA -0.243 4.077 4.320 -0.000 0.000 0.212 170 K C 2.041 178.605 176.600 -0.060 0.000 1.050 170 K CA 1.652 57.907 56.287 -0.054 0.000 0.927 170 K CB -0.010 32.390 32.500 -0.168 0.000 0.714 170 K HN 0.175 nan 8.250 nan 0.000 0.447 171 K N 0.475 120.860 120.400 -0.025 0.000 2.103 171 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 171 K C 2.051 178.643 176.600 -0.014 0.000 1.048 171 K CA 0.965 57.235 56.287 -0.028 0.000 0.930 171 K CB -0.322 32.175 32.500 -0.004 0.000 0.716 171 K HN 0.162 nan 8.250 nan 0.000 0.444 172 L N 0.856 122.105 121.223 0.043 0.000 2.201 172 L HA -0.025 4.315 4.340 -0.000 0.000 0.212 172 L C 2.346 179.273 176.870 0.095 0.000 1.105 172 L CA 1.315 56.226 54.840 0.119 0.000 0.775 172 L CB -0.822 41.312 42.059 0.126 0.000 0.913 172 L HN 0.087 nan 8.230 nan 0.000 0.440 173 S N -1.034 114.680 115.700 0.023 0.000 2.489 173 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 173 S C 1.645 176.226 174.600 -0.031 0.000 0.995 173 S CA 0.613 58.818 58.200 0.008 0.000 0.934 173 S CB -0.018 63.169 63.200 -0.023 0.000 0.771 173 S HN 0.547 nan 8.310 nan 0.000 0.522 174 E N 0.026 120.188 120.200 -0.063 0.000 2.447 174 E HA 0.116 4.466 4.350 -0.000 0.000 0.195 174 E C 1.707 178.235 176.600 -0.121 0.000 1.028 174 E CA 0.260 56.607 56.400 -0.088 0.000 0.876 174 E CB 0.226 29.868 29.700 -0.097 0.000 0.885 174 E HN 0.394 nan 8.360 nan 0.000 0.500 175 K N -0.568 119.724 120.400 -0.180 0.000 2.399 175 K HA 0.074 4.394 4.320 -0.000 0.000 0.196 175 K C 0.532 176.814 176.600 -0.531 0.000 1.103 175 K CA 0.252 56.311 56.287 -0.379 0.000 0.986 175 K CB 0.599 32.784 32.500 -0.526 0.000 0.952 175 K HN 0.008 nan 8.250 nan 0.000 0.541 176 Y N -0.717 119.582 120.300 -0.003 0.000 2.432 176 Y HA 0.306 4.856 4.550 0.000 0.000 0.252 176 Y C 0.873 176.795 175.900 0.037 0.000 1.097 176 Y CA 0.039 58.158 58.100 0.031 0.000 1.250 176 Y CB 1.588 40.047 38.460 -0.002 0.000 1.245 176 Y HN 0.169 nan 8.280 nan 0.000 0.522 177 G N 2.067 110.935 108.800 0.113 0.000 2.198 177 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 177 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 177 G C 0.158 175.108 174.900 0.083 0.000 1.042 177 G CA 0.340 45.482 45.100 0.070 0.000 0.791 177 G HN 0.482 nan 8.290 nan 0.000 0.502 178 I N -2.100 118.529 120.570 0.098 0.000 2.428 178 I HA 0.516 4.686 4.170 -0.000 0.000 0.289 178 I C 0.812 176.989 176.117 0.100 0.000 1.019 178 I CA -1.291 60.071 61.300 0.104 0.000 1.351 178 I CB 0.912 38.974 38.000 0.103 0.000 1.412 178 I HN 0.124 nan 8.210 nan 0.000 0.513 179 H N 5.891 124.976 119.070 0.026 0.000 3.034 179 H HA 0.122 4.678 4.556 0.000 0.000 0.324 179 H C 0.835 176.218 175.328 0.092 0.000 1.015 179 H CA 0.710 56.772 56.048 0.022 0.000 1.429 179 H CB 1.358 31.099 29.762 -0.036 0.000 1.429 179 H HN 0.789 nan 8.280 nan 0.000 0.585 180 I N 3.634 124.263 120.570 0.099 0.000 2.614 180 I HA -0.223 3.947 4.170 -0.000 0.000 0.258 180 I C 1.964 178.384 176.117 0.505 0.000 1.189 180 I CA 1.318 62.779 61.300 0.267 0.000 1.462 180 I CB -0.046 38.046 38.000 0.152 0.000 1.092 180 I HN 0.580 nan 8.210 nan 0.000 0.442 181 A N -0.063 123.125 122.820 0.613 0.000 2.348 181 A HA 0.427 4.747 4.320 -0.000 0.000 0.224 181 A C 1.631 179.222 177.584 0.012 0.000 1.227 181 A CA 0.507 52.813 52.037 0.449 0.000 0.885 181 A CB -0.157 19.089 19.000 0.409 0.000 0.933 181 A HN 0.469 nan 8.150 nan 0.000 0.506 182 G N -0.029 108.626 108.800 -0.243 0.000 2.176 182 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.252 182 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.252 182 G C 0.617 175.176 174.900 -0.569 0.000 1.024 182 G CA 0.587 45.120 45.100 -0.945 0.000 0.755 182 G HN 0.406 nan 8.290 nan 0.000 0.507 183 E N -0.109 119.711 120.200 -0.633 0.000 2.153 183 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 183 E C 2.538 178.952 176.600 -0.310 0.000 0.988 183 E CA 1.231 57.286 56.400 -0.574 0.000 0.811 183 E CB -0.538 28.582 29.700 -0.966 0.000 0.746 183 E HN 0.662 nan 8.360 nan 0.000 0.466 184 G N -0.239 108.435 108.800 -0.210 0.000 2.848 184 G HA2 0.071 4.031 3.960 -0.000 0.000 0.208 184 G HA3 0.071 4.031 3.960 -0.000 0.000 0.208 184 G C 1.064 175.908 174.900 -0.092 0.000 1.152 184 G CA 0.523 45.571 45.100 -0.086 0.000 0.789 184 G HN 0.394 nan 8.290 nan 0.000 0.531 185 G N 0.652 109.356 108.800 -0.160 0.000 2.132 185 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.234 185 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.234 185 G C 0.985 175.831 174.900 -0.090 0.000 0.989 185 G CA 0.516 45.544 45.100 -0.121 0.000 0.676 185 G HN 0.583 nan 8.290 nan 0.000 0.522 186 E N -0.345 119.775 120.200 -0.134 0.000 2.418 186 E HA 0.205 4.555 4.350 -0.000 0.000 0.197 186 E C 0.831 177.521 176.600 0.149 0.000 1.026 186 E CA 1.224 57.626 56.400 0.003 0.000 0.862 186 E CB -0.348 29.387 29.700 0.057 0.000 0.799 186 E HN 1.337 nan 8.360 nan 0.000 0.518 187 F N -1.206 118.793 119.950 0.082 0.000 2.842 187 F HA 0.613 5.140 4.527 -0.000 0.000 0.319 187 F C -1.529 174.356 175.800 0.141 0.000 1.159 187 F CA -1.403 56.681 58.000 0.139 0.000 0.902 187 F CB 0.864 39.983 39.000 0.199 0.000 1.311 187 F HN -0.271 nan 8.300 nan 0.000 0.453 188 E N 0.601 121.101 120.200 0.500 0.000 2.288 188 E HA 0.614 4.964 4.350 -0.000 0.000 0.268 188 E C -1.257 175.551 176.600 0.347 0.000 0.885 188 E CA -1.183 55.414 56.400 0.328 0.000 0.767 188 E CB 2.789 32.621 29.700 0.220 0.000 1.220 188 E HN 0.802 nan 8.360 nan 0.000 0.427 189 T N -1.139 113.552 114.554 0.228 0.000 2.930 189 T HA 0.701 5.051 4.350 -0.000 0.000 0.290 189 T C -0.920 173.897 174.700 0.195 0.000 1.052 189 T CA -0.773 61.389 62.100 0.104 0.000 1.017 189 T CB 1.181 70.022 68.868 -0.046 0.000 1.137 189 T HN 0.364 nan 8.240 nan 0.000 0.511 190 F N 1.125 121.078 119.950 0.005 0.000 2.561 190 F HA 0.618 5.145 4.527 -0.000 0.000 0.313 190 F C -1.384 174.426 175.800 0.017 0.000 1.126 190 F CA -1.302 56.722 58.000 0.040 0.000 0.918 190 F CB 1.853 40.907 39.000 0.090 0.000 1.199 190 F HN 0.534 nan 8.300 nan 0.000 0.444 191 V N 7.997 127.448 119.914 -0.771 0.000 2.364 191 V HA 0.173 4.293 4.120 -0.000 0.000 0.272 191 V C 0.843 176.541 176.094 -0.660 0.000 1.036 191 V CA -0.178 61.778 62.300 -0.573 0.000 0.880 191 V CB 1.023 32.602 31.823 -0.407 0.000 0.991 191 V HN 0.874 nan 8.190 nan 0.000 0.460 192 L N 2.464 123.479 121.223 -0.348 0.000 2.270 192 L HA 0.301 4.641 4.340 -0.000 0.000 0.210 192 L C 0.500 177.237 176.870 -0.222 0.000 1.104 192 L CA 0.802 55.562 54.840 -0.134 0.000 0.804 192 L CB 0.116 42.169 42.059 -0.010 0.000 0.937 192 L HN 0.676 nan 8.230 nan 0.000 0.450 193 D N -0.588 119.466 120.400 -0.576 0.000 2.706 193 D HA 0.495 5.135 4.640 -0.000 0.000 0.227 193 D C -1.064 174.607 176.300 -1.048 0.000 1.233 193 D CA -0.500 53.006 54.000 -0.824 0.000 0.768 193 D CB 1.455 42.053 40.800 -0.337 0.000 1.490 193 D HN 0.007 nan 8.370 nan 0.000 0.458 194 M N 0.588 119.475 119.600 -1.188 0.000 2.773 194 M HA 0.616 5.096 4.480 -0.000 0.000 0.270 194 M C -2.473 173.501 176.300 -0.542 0.000 1.238 194 M CA -1.252 53.396 55.300 -1.086 0.000 0.832 194 M CB 1.727 33.328 32.600 -1.665 0.000 1.672 194 M HN -0.017 nan 8.290 nan 0.000 0.480 195 P HA -0.136 nan 4.420 nan 0.000 0.218 195 P C 0.546 177.625 177.300 -0.368 0.000 1.154 195 P CA 1.901 64.803 63.100 -0.329 0.000 0.872 195 P CB -0.118 31.411 31.700 -0.284 0.000 0.790 196 F N -3.956 116.049 119.950 0.091 0.000 2.765 196 F HA 0.178 4.705 4.527 -0.000 0.000 0.302 196 F C 0.985 176.906 175.800 0.200 0.000 1.111 196 F CA -0.276 57.799 58.000 0.125 0.000 1.359 196 F CB -0.618 38.445 39.000 0.105 0.000 1.097 196 F HN -0.228 nan 8.300 nan 0.000 0.577 197 F N 1.292 121.245 119.950 0.006 0.000 2.471 197 F HA 0.158 4.685 4.527 0.000 0.000 0.353 197 F C 1.493 177.277 175.800 -0.026 0.000 1.113 197 F CA -0.543 57.432 58.000 -0.040 0.000 1.262 197 F CB 0.685 39.610 39.000 -0.124 0.000 1.146 197 F HN -0.120 nan 8.300 nan 0.000 0.578 198 K N 1.792 122.253 120.400 0.103 0.000 2.367 198 K HA 0.478 4.798 4.320 -0.000 0.000 0.194 198 K C -0.174 176.473 176.600 0.078 0.000 1.027 198 K CA 0.217 56.593 56.287 0.149 0.000 1.075 198 K CB 0.465 33.128 32.500 0.272 0.000 0.845 198 K HN 0.538 nan 8.250 nan 0.000 0.529 199 A N 1.332 124.065 122.820 -0.146 0.000 2.547 199 A HA 0.363 4.683 4.320 -0.000 0.000 0.297 199 A C -1.427 176.057 177.584 -0.166 0.000 1.056 199 A CA -0.775 51.049 52.037 -0.356 0.000 0.688 199 A CB 1.367 19.660 19.000 -1.177 0.000 1.282 199 A HN 0.034 nan 8.150 nan 0.000 0.400 200 K N 1.800 122.118 120.400 -0.137 0.000 2.218 200 K HA 0.570 4.890 4.320 -0.000 0.000 0.276 200 K C -0.824 175.708 176.600 -0.113 0.000 1.022 200 K CA -0.336 55.915 56.287 -0.060 0.000 0.946 200 K CB 0.484 32.938 32.500 -0.077 0.000 1.000 200 K HN 0.631 nan 8.250 nan 0.000 0.468 201 I N 4.252 124.813 120.570 -0.014 0.000 2.342 201 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 201 I C -0.611 175.464 176.117 -0.070 0.000 1.010 201 I CA -0.801 60.484 61.300 -0.025 0.000 1.308 201 I CB 1.523 39.618 38.000 0.159 0.000 1.400 201 I HN 0.248 nan 8.210 nan 0.000 0.488 202 V N 7.898 127.681 119.914 -0.219 0.000 2.409 202 V HA 0.371 4.491 4.120 -0.000 0.000 0.291 202 V C 0.218 176.257 176.094 -0.093 0.000 1.020 202 V CA -0.597 61.583 62.300 -0.201 0.000 0.848 202 V CB 1.732 33.328 31.823 -0.379 0.000 0.990 202 V HN 0.477 nan 8.190 nan 0.000 0.430 203 I N 4.244 124.840 120.570 0.044 0.000 2.471 203 I HA 0.157 4.327 4.170 -0.000 0.000 0.286 203 I C 0.833 177.020 176.117 0.117 0.000 1.079 203 I CA 0.177 61.535 61.300 0.098 0.000 1.398 203 I CB 0.734 38.831 38.000 0.162 0.000 1.403 203 I HN 0.661 nan 8.210 nan 0.000 0.530 204 D N 3.641 124.116 120.400 0.125 0.000 2.324 204 D HA 0.052 4.692 4.640 -0.000 0.000 0.212 204 D C -0.046 176.299 176.300 0.075 0.000 0.984 204 D CA 0.904 54.979 54.000 0.125 0.000 0.885 204 D CB 0.537 41.422 40.800 0.142 0.000 0.996 204 D HN 0.535 nan 8.370 nan 0.000 0.505 205 D N -0.590 119.837 120.400 0.045 0.000 2.937 205 D HA 0.523 5.163 4.640 -0.000 0.000 0.215 205 D C -1.704 174.562 176.300 -0.057 0.000 1.274 205 D CA -0.459 53.548 54.000 0.011 0.000 0.869 205 D CB 1.833 42.637 40.800 0.007 0.000 1.675 205 D HN 0.011 nan 8.370 nan 0.000 0.538 206 A N 2.840 125.608 122.820 -0.086 0.000 2.572 206 A HA 0.787 5.107 4.320 -0.000 0.000 0.295 206 A C -1.096 176.378 177.584 -0.183 0.000 1.072 206 A CA -0.712 51.153 52.037 -0.287 0.000 0.691 206 A CB 1.631 20.223 19.000 -0.679 0.000 1.291 206 A HN 0.480 nan 8.150 nan 0.000 0.404 207 E N 0.514 120.581 120.200 -0.221 0.000 2.288 207 E HA 0.515 4.865 4.350 -0.000 0.000 0.268 207 E C -1.219 175.390 176.600 0.015 0.000 0.885 207 E CA -0.732 55.641 56.400 -0.045 0.000 0.767 207 E CB 2.430 32.128 29.700 -0.003 0.000 1.220 207 E HN 0.532 nan 8.360 nan 0.000 0.427 208 K N 1.586 122.072 120.400 0.143 0.000 2.221 208 K HA 0.437 4.757 4.320 -0.000 0.000 0.258 208 K C -1.235 175.530 176.600 0.275 0.000 0.944 208 K CA -0.677 55.756 56.287 0.244 0.000 0.823 208 K CB 1.485 34.132 32.500 0.245 0.000 1.113 208 K HN 0.346 nan 8.250 nan 0.000 0.431 209 F N 3.616 123.685 119.950 0.198 0.000 2.458 209 F HA 0.471 4.998 4.527 0.000 0.000 0.336 209 F C -1.305 174.698 175.800 0.338 0.000 1.114 209 F CA -0.341 57.778 58.000 0.199 0.000 0.987 209 F CB 1.029 40.111 39.000 0.137 0.000 1.130 209 F HN 0.599 nan 8.300 nan 0.000 0.458 210 W N 8.788 129.787 121.300 -0.502 0.000 3.423 210 W HA 0.162 4.822 4.660 -0.000 0.000 0.330 210 W C -1.180 175.091 176.519 -0.414 0.000 1.102 210 W CA -0.796 56.393 57.345 -0.260 0.000 1.261 210 W CB 1.636 31.048 29.460 -0.080 0.000 1.283 210 W HN 0.667 nan 8.180 nan 0.000 0.447 211 D N 2.385 122.363 120.400 -0.703 0.000 2.328 211 D HA 0.258 4.898 4.640 -0.000 0.000 0.221 211 D C 1.533 177.433 176.300 -0.666 0.000 1.072 211 D CA 0.583 54.242 54.000 -0.567 0.000 0.850 211 D CB 0.304 40.925 40.800 -0.299 0.000 0.922 211 D HN 0.731 nan 8.370 nan 0.000 0.516 212 G N -0.199 107.792 108.800 -1.349 0.000 2.176 212 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.232 212 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.232 212 G C 0.686 175.036 174.900 -0.916 0.000 0.986 212 G CA 0.372 44.887 45.100 -0.975 0.000 0.643 212 G HN 0.408 nan 8.290 nan 0.000 0.522 213 L N -0.699 119.855 121.223 -1.114 0.000 2.860 213 L HA 0.368 4.708 4.340 -0.000 0.000 0.251 213 L C 0.612 177.172 176.870 -0.517 0.000 1.041 213 L CA 0.788 55.277 54.840 -0.585 0.000 0.985 213 L CB 0.724 42.624 42.059 -0.265 0.000 1.656 213 L HN 0.173 nan 8.230 nan 0.000 0.526 214 S N -0.590 114.780 115.700 -0.550 0.000 2.569 214 S HA 0.829 5.299 4.470 -0.000 0.000 0.280 214 S C -0.322 174.379 174.600 0.169 0.000 1.111 214 S CA -0.401 57.767 58.200 -0.054 0.000 0.887 214 S CB 2.617 65.842 63.200 0.041 0.000 1.095 214 S HN 0.213 nan 8.310 nan 0.000 0.476 215 G N 0.691 109.801 108.800 0.516 0.000 2.687 215 G HA2 0.750 4.710 3.960 -0.000 0.000 0.291 215 G HA3 0.750 4.710 3.960 -0.000 0.000 0.291 215 G C -2.051 173.136 174.900 0.480 0.000 1.420 215 G CA -0.713 44.776 45.100 0.650 0.000 0.796 215 G HN 0.476 nan 8.290 nan 0.000 0.485 216 K N -0.945 119.736 120.400 0.469 0.000 2.527 216 K HA 0.614 4.934 4.320 -0.000 0.000 0.260 216 K C -2.035 174.796 176.600 0.384 0.000 0.937 216 K CA -0.617 55.886 56.287 0.358 0.000 0.826 216 K CB 2.444 35.093 32.500 0.248 0.000 1.359 216 K HN 0.354 nan 8.250 nan 0.000 0.434 217 F N 4.518 124.570 119.950 0.170 0.000 2.402 217 F HA 0.561 5.088 4.527 0.000 0.000 0.355 217 F C -0.976 174.873 175.800 0.081 0.000 1.123 217 F CA -0.973 57.104 58.000 0.128 0.000 1.021 217 F CB 0.514 39.591 39.000 0.127 0.000 1.160 217 F HN 0.331 nan 8.300 nan 0.000 0.451 218 I N 7.975 128.344 120.570 -0.336 0.000 2.354 218 I HA 0.300 4.470 4.170 -0.000 0.000 0.286 218 I C -0.315 175.524 176.117 -0.464 0.000 1.007 218 I CA -0.645 60.478 61.300 -0.295 0.000 1.167 218 I CB 1.307 39.228 38.000 -0.132 0.000 1.320 218 I HN 0.429 nan 8.210 nan 0.000 0.458 219 I N 7.419 127.751 120.570 -0.396 0.000 2.436 219 I HA 0.062 4.232 4.170 -0.000 0.000 0.289 219 I C 1.219 177.222 176.117 -0.190 0.000 1.083 219 I CA 0.000 61.112 61.300 -0.314 0.000 1.372 219 I CB 0.572 38.436 38.000 -0.227 0.000 1.408 219 I HN 0.577 nan 8.210 nan 0.000 0.516 220 K N 5.387 125.699 120.400 -0.147 0.000 2.214 220 K HA 0.197 4.517 4.320 -0.000 0.000 0.201 220 K C 0.683 177.258 176.600 -0.041 0.000 1.049 220 K CA 0.615 56.853 56.287 -0.083 0.000 0.978 220 K CB 0.214 32.674 32.500 -0.067 0.000 0.842 220 K HN 0.485 nan 8.250 nan 0.000 0.474 221 R N -0.107 120.379 120.500 -0.023 0.000 2.574 221 R HA 0.554 4.894 4.340 -0.000 0.000 0.288 221 R C -1.803 174.529 176.300 0.053 0.000 1.004 221 R CA -0.310 55.802 56.100 0.019 0.000 0.895 221 R CB 1.922 32.239 30.300 0.028 0.000 1.191 221 R HN 0.095 nan 8.270 nan 0.000 0.444 222 A N 3.037 125.907 122.820 0.082 0.000 2.606 222 A HA 0.598 4.918 4.320 -0.000 0.000 0.293 222 A C -1.812 175.871 177.584 0.165 0.000 1.082 222 A CA -0.773 51.331 52.037 0.111 0.000 0.685 222 A CB 1.454 20.488 19.000 0.056 0.000 1.284 222 A HN 0.911 nan 8.150 nan 0.000 0.408 223 H N -0.139 118.947 119.070 0.027 0.000 2.985 223 H HA 0.703 5.259 4.556 -0.000 0.000 0.360 223 H C -1.799 173.511 175.328 -0.029 0.000 1.221 223 H CA -1.100 54.957 56.048 0.015 0.000 1.121 223 H CB 0.870 30.650 29.762 0.030 0.000 1.854 223 H HN 0.559 nan 8.280 nan 0.000 0.551 224 L N 1.005 122.181 121.223 -0.078 0.000 2.312 224 L HA 0.290 4.630 4.340 -0.000 0.000 0.281 224 L C 0.414 177.103 176.870 -0.302 0.000 1.070 224 L CA -0.289 54.347 54.840 -0.340 0.000 0.805 224 L CB 1.277 42.989 42.059 -0.578 0.000 1.174 224 L HN 0.659 nan 8.230 nan 0.000 0.434 225 E N 3.109 123.098 120.200 -0.352 0.000 2.183 225 E HA 0.181 4.531 4.350 -0.000 0.000 0.250 225 E C -1.408 175.091 176.600 -0.169 0.000 0.901 225 E CA -0.760 55.563 56.400 -0.128 0.000 0.741 225 E CB 0.678 30.336 29.700 -0.070 0.000 1.182 225 E HN 0.341 nan 8.360 nan 0.000 0.425 226 W N 3.964 125.292 121.300 0.047 0.000 2.264 226 W HA 0.073 4.733 4.660 -0.000 0.000 0.331 226 W C 0.858 177.395 176.519 0.029 0.000 1.364 226 W CA -0.166 57.199 57.345 0.034 0.000 1.253 226 W CB 0.378 29.855 29.460 0.029 0.000 1.215 226 W HN 0.285 nan 8.180 nan 0.000 0.561 227 K N 0.000 120.534 120.400 0.223 0.000 2.780 227 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 227 K CA 0.000 56.371 56.287 0.140 0.000 0.838 227 K CB 0.000 32.557 32.500 0.096 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543