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 2q0l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDCAIIGGG PAGLSAGLYA TRGGVKNAVL FEKGMPGGQI TGSSEIENYP DATA SEQUENCE GVKEVVSGLD FMQPWQEQCF RFGLKHEMTA VQRVSKKDSH FVILAEDGKT DATA SEQUENCE FEAKSVIIAT GGSPKRTGIK GESEYWGKGV STCATCDGFF YKNKEVAVLG DATA SEQUENCE GGDTAVEEAI YLANICKKVY LIHRRDGFRC APITLEHAKN NDKIEFLTPY DATA SEQUENCE VVEEIKGDAS GVSSLSIKNT ATNEKRELVV PGFFIFVGYD VNNAVLKQED DATA SEQUENCE NSMLCKCDEY GSIVVDFSMK TNVQGLFAAG DIRIFAPKQV VCAASDGATA DATA SEQUENCE ALSVISYLEH H 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 0.000 176.366 176.300 0.111 0.000 1.140 1 M CA 0.000 55.345 55.300 0.074 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 I N 2.365 123.030 120.570 0.157 0.000 2.648 2 I HA 0.028 4.222 4.170 0.039 0.000 0.284 2 I C 0.412 176.625 176.117 0.161 0.000 1.153 2 I CA 0.078 61.480 61.300 0.169 0.000 1.426 2 I CB 0.453 38.590 38.000 0.228 0.000 1.381 2 I HN 0.650 nan 8.210 nan 0.000 0.571 3 D N 3.501 123.983 120.400 0.138 0.000 2.123 3 D HA -0.055 4.609 4.640 0.039 0.000 0.200 3 D C 0.233 176.631 176.300 0.163 0.000 0.976 3 D CA 1.208 55.294 54.000 0.144 0.000 0.831 3 D CB 0.219 41.085 40.800 0.111 0.000 0.974 3 D HN 0.467 nan 8.370 nan 0.000 0.469 4 C N 0.837 120.220 119.300 0.138 0.000 2.516 4 C HA 0.706 5.190 4.460 0.039 0.000 0.338 4 C C -0.956 174.115 174.990 0.134 0.000 1.132 4 C CA -0.707 58.384 59.018 0.122 0.000 1.310 4 C CB 0.383 28.173 27.740 0.084 0.000 1.898 4 C HN 0.240 nan 8.230 nan 0.000 0.452 5 A N 6.677 129.578 122.820 0.134 0.000 2.260 5 A HA 0.754 5.097 4.320 0.039 0.000 0.308 5 A C -0.548 177.106 177.584 0.115 0.000 1.254 5 A CA -0.317 51.842 52.037 0.204 0.000 0.874 5 A CB 0.234 19.293 19.000 0.099 0.000 1.153 5 A HN 0.862 nan 8.150 nan 0.000 0.527 6 I N 4.183 124.871 120.570 0.197 0.000 2.330 6 I HA 0.233 4.427 4.170 0.039 0.000 0.289 6 I C -0.615 175.599 176.117 0.161 0.000 1.001 6 I CA -0.497 60.872 61.300 0.116 0.000 1.193 6 I CB 1.316 39.364 38.000 0.079 0.000 1.345 6 I HN 0.415 nan 8.210 nan 0.000 0.461 7 I N 6.012 126.615 120.570 0.056 0.000 2.287 7 I HA 0.529 4.723 4.170 0.039 0.000 0.290 7 I C 0.685 176.832 176.117 0.050 0.000 1.069 7 I CA -0.272 61.050 61.300 0.037 0.000 1.237 7 I CB -0.188 37.769 38.000 -0.072 0.000 1.418 7 I HN 0.816 nan 8.210 nan 0.000 0.481 8 G N 3.915 112.768 108.800 0.090 0.000 3.055 8 G HA2 0.103 4.086 3.960 0.039 0.000 0.685 8 G HA3 0.103 4.086 3.960 0.039 0.000 0.685 8 G C -0.023 174.908 174.900 0.052 0.000 1.212 8 G CA -0.532 44.605 45.100 0.062 0.000 0.822 8 G HN 0.931 nan 8.290 nan 0.000 0.610 9 G N 0.514 109.334 108.800 0.033 0.000 4.222 9 G HA2 0.688 4.672 3.960 0.039 0.000 0.301 9 G HA3 0.688 4.672 3.960 0.039 0.000 0.301 9 G C 0.852 175.742 174.900 -0.016 0.000 1.171 9 G CA 0.977 46.079 45.100 0.003 0.000 0.937 9 G HN 1.311 nan 8.290 nan 0.000 0.557 10 G N 0.745 109.537 108.800 -0.013 0.000 2.508 10 G HA2 0.460 4.444 3.960 0.039 0.000 0.278 10 G HA3 0.460 4.444 3.960 0.039 0.000 0.278 10 G C -0.493 174.366 174.900 -0.068 0.000 1.389 10 G CA -0.711 44.357 45.100 -0.053 0.000 1.050 10 G HN -0.014 nan 8.290 nan 0.000 0.522 11 P HA -0.109 nan 4.420 nan 0.000 0.218 11 P C 1.832 179.209 177.300 0.129 0.000 1.148 11 P CA 1.957 64.994 63.100 -0.105 0.000 0.822 11 P CB 0.017 31.618 31.700 -0.165 0.000 0.784 12 A N 0.566 123.436 122.820 0.083 0.000 1.877 12 A HA -0.045 4.299 4.320 0.039 0.000 0.216 12 A C 2.645 180.280 177.584 0.084 0.000 1.186 12 A CA 2.110 54.203 52.037 0.092 0.000 0.620 12 A CB -1.912 17.127 19.000 0.065 0.000 0.822 12 A HN 0.289 nan 8.150 nan 0.000 0.443 13 G N -0.350 108.488 108.800 0.063 0.000 2.402 13 G HA2 -0.119 3.865 3.960 0.039 0.000 0.216 13 G HA3 -0.119 3.865 3.960 0.039 0.000 0.216 13 G C 1.580 176.513 174.900 0.055 0.000 1.162 13 G CA 0.982 46.112 45.100 0.050 0.000 0.777 13 G HN 0.407 nan 8.290 nan 0.000 0.539 14 L N 0.560 121.839 121.223 0.093 0.000 2.017 14 L HA -0.102 4.262 4.340 0.039 0.000 0.208 14 L C 3.123 180.099 176.870 0.177 0.000 1.073 14 L CA 1.443 56.365 54.840 0.136 0.000 0.745 14 L CB -0.399 41.832 42.059 0.287 0.000 0.894 14 L HN 0.346 nan 8.230 nan 0.000 0.432 15 S N -0.569 115.288 115.700 0.260 0.000 2.368 15 S HA -0.172 4.322 4.470 0.039 0.000 0.225 15 S C 2.137 176.842 174.600 0.175 0.000 1.030 15 S CA 1.169 59.514 58.200 0.240 0.000 0.999 15 S CB -0.126 63.222 63.200 0.246 0.000 0.844 15 S HN 0.433 nan 8.310 nan 0.000 0.459 16 A N 0.881 123.758 122.820 0.095 0.000 1.908 16 A HA 0.072 4.415 4.320 0.039 0.000 0.218 16 A C 2.342 179.956 177.584 0.050 0.000 1.181 16 A CA 1.919 53.987 52.037 0.052 0.000 0.627 16 A CB -1.671 17.341 19.000 0.020 0.000 0.818 16 A HN 0.631 nan 8.150 nan 0.000 0.445 17 G N -0.212 108.594 108.800 0.010 0.000 2.421 17 G HA2 -0.134 3.849 3.960 0.039 0.000 0.216 17 G HA3 -0.134 3.849 3.960 0.039 0.000 0.216 17 G C 1.486 176.363 174.900 -0.038 0.000 1.171 17 G CA 1.199 46.263 45.100 -0.060 0.000 0.775 17 G HN 0.509 nan 8.290 nan 0.000 0.543 18 L N -0.426 120.799 121.223 0.005 0.000 1.989 18 L HA -0.067 4.297 4.340 0.039 0.000 0.211 18 L C 2.596 179.412 176.870 -0.089 0.000 1.071 18 L CA 1.758 56.601 54.840 0.004 0.000 0.749 18 L CB -0.886 41.198 42.059 0.041 0.000 0.890 18 L HN 0.285 nan 8.230 nan 0.000 0.431 19 Y N -0.279 119.958 120.300 -0.106 0.000 2.200 19 Y HA -0.119 4.454 4.550 0.040 0.000 0.290 19 Y C 2.538 178.368 175.900 -0.118 0.000 1.137 19 Y CA 1.538 59.563 58.100 -0.125 0.000 1.163 19 Y CB -0.935 37.471 38.460 -0.089 0.000 0.988 19 Y HN 0.339 nan 8.280 nan 0.000 0.518 20 A N -0.281 122.572 122.820 0.055 0.000 1.877 20 A HA -0.233 4.111 4.320 0.039 0.000 0.216 20 A C 2.350 179.920 177.584 -0.024 0.000 1.186 20 A CA 2.560 54.602 52.037 0.008 0.000 0.620 20 A CB -1.356 17.647 19.000 0.005 0.000 0.822 20 A HN 0.508 nan 8.150 nan 0.000 0.443 21 T N -2.675 111.858 114.554 -0.035 0.000 2.857 21 T HA -0.067 4.307 4.350 0.039 0.000 0.266 21 T C 1.914 176.559 174.700 -0.090 0.000 1.048 21 T CA 1.108 63.198 62.100 -0.017 0.000 1.139 21 T CB -0.332 68.566 68.868 0.050 0.000 0.874 21 T HN 0.437 nan 8.240 nan 0.000 0.455 22 R N 0.934 121.268 120.500 -0.276 0.000 2.285 22 R HA 0.097 4.460 4.340 0.039 0.000 0.213 22 R C 2.302 178.450 176.300 -0.254 0.000 1.068 22 R CA 0.826 56.658 56.100 -0.447 0.000 1.004 22 R CB -0.333 29.497 30.300 -0.784 0.000 0.873 22 R HN 0.587 nan 8.270 nan 0.000 0.467 23 G N -1.268 107.440 108.800 -0.153 0.000 3.189 23 G HA2 0.204 4.187 3.960 0.039 0.000 0.225 23 G HA3 0.204 4.187 3.960 0.039 0.000 0.225 23 G C 0.736 175.606 174.900 -0.050 0.000 1.159 23 G CA 0.371 45.420 45.100 -0.084 0.000 0.763 23 G HN 0.394 nan 8.290 nan 0.000 0.549 24 G N -0.939 107.834 108.800 -0.045 0.000 2.159 24 G HA2 -0.239 3.744 3.960 0.039 0.000 0.227 24 G HA3 -0.239 3.744 3.960 0.039 0.000 0.227 24 G C 0.237 175.139 174.900 0.003 0.000 0.986 24 G CA -0.024 45.066 45.100 -0.017 0.000 0.651 24 G HN 0.673 nan 8.290 nan 0.000 0.523 25 V N 0.895 120.812 119.914 0.006 0.000 2.446 25 V HA 0.232 4.376 4.120 0.039 0.000 0.276 25 V C 1.593 177.707 176.094 0.033 0.000 1.030 25 V CA 1.082 63.398 62.300 0.025 0.000 1.033 25 V CB 1.180 33.020 31.823 0.029 0.000 0.993 25 V HN 0.398 nan 8.190 nan 0.000 0.477 26 K N 2.951 123.374 120.400 0.040 0.000 2.243 26 K HA 0.047 4.390 4.320 0.039 0.000 0.201 26 K C 0.913 177.543 176.600 0.050 0.000 1.051 26 K CA 0.554 56.866 56.287 0.043 0.000 0.970 26 K CB 0.073 32.596 32.500 0.039 0.000 0.755 26 K HN 0.557 nan 8.250 nan 0.000 0.465 27 N N 0.587 119.321 118.700 0.057 0.000 2.762 27 N HA 0.278 5.042 4.740 0.039 0.000 0.252 27 N C -1.958 173.596 175.510 0.072 0.000 1.269 27 N CA -0.297 52.792 53.050 0.066 0.000 0.799 27 N CB 1.015 39.547 38.487 0.074 0.000 1.173 27 N HN 0.052 nan 8.380 nan 0.000 0.516 28 A N 1.639 124.492 122.820 0.055 0.000 2.318 28 A HA 0.741 5.085 4.320 0.039 0.000 0.324 28 A C -0.788 176.814 177.584 0.029 0.000 1.170 28 A CA -0.500 51.566 52.037 0.048 0.000 0.810 28 A CB 1.098 20.112 19.000 0.023 0.000 1.198 28 A HN 0.230 nan 8.150 nan 0.000 0.484 29 V N 3.238 123.174 119.914 0.038 0.000 2.531 29 V HA 0.357 4.501 4.120 0.039 0.000 0.301 29 V C -0.779 175.295 176.094 -0.033 0.000 1.034 29 V CA -0.466 61.801 62.300 -0.054 0.000 0.865 29 V CB 1.527 33.247 31.823 -0.172 0.000 0.995 29 V HN 0.821 nan 8.190 nan 0.000 0.424 30 L N 5.775 126.967 121.223 -0.051 0.000 2.255 30 L HA 0.583 4.947 4.340 0.039 0.000 0.289 30 L C -0.843 176.039 176.870 0.020 0.000 1.046 30 L CA 0.308 55.169 54.840 0.035 0.000 0.816 30 L CB 0.315 42.384 42.059 0.016 0.000 1.197 30 L HN 0.455 nan 8.230 nan 0.000 0.427 31 F N 4.134 124.107 119.950 0.037 0.000 2.404 31 F HA 0.517 5.068 4.527 0.040 0.000 0.358 31 F C 0.299 176.145 175.800 0.077 0.000 1.120 31 F CA -0.285 57.730 58.000 0.025 0.000 1.144 31 F CB 0.985 39.937 39.000 -0.080 0.000 1.133 31 F HN 0.472 nan 8.300 nan 0.000 0.495 32 E N 2.932 123.313 120.200 0.301 0.000 2.291 32 E HA 0.223 4.597 4.350 0.039 0.000 0.276 32 E C -0.032 176.719 176.600 0.251 0.000 0.896 32 E CA -0.812 55.732 56.400 0.240 0.000 0.774 32 E CB 1.175 30.951 29.700 0.128 0.000 1.227 32 E HN 0.533 nan 8.360 nan 0.000 0.413 33 K N 2.103 122.590 120.400 0.145 0.000 2.288 33 K HA 0.184 4.528 4.320 0.039 0.000 0.201 33 K C 0.812 177.465 176.600 0.089 0.000 1.048 33 K CA 0.921 57.270 56.287 0.102 0.000 0.956 33 K CB 0.341 32.880 32.500 0.066 0.000 0.746 33 K HN 0.329 nan 8.250 nan 0.000 0.461 34 G N 0.906 109.767 108.800 0.100 0.000 3.252 34 G HA2 0.373 4.357 3.960 0.039 0.000 0.181 34 G HA3 0.373 4.357 3.960 0.039 0.000 0.181 34 G C -1.302 173.675 174.900 0.128 0.000 1.187 34 G CA -0.948 44.202 45.100 0.083 0.000 0.886 34 G HN 0.139 nan 8.290 nan 0.000 0.615 35 M N 1.747 121.389 119.600 0.070 0.000 2.185 35 M HA 0.369 4.872 4.480 0.039 0.000 0.357 35 M C -2.271 174.026 176.300 -0.006 0.000 1.260 35 M CA -1.351 53.978 55.300 0.047 0.000 1.124 35 M CB 1.435 34.045 32.600 0.017 0.000 1.600 35 M HN 0.082 nan 8.290 nan 0.000 0.467 36 P HA 0.261 nan 4.420 nan 0.000 0.269 36 P C -0.009 177.257 177.300 -0.057 0.000 1.209 36 P CA 0.266 63.326 63.100 -0.067 0.000 0.776 36 P CB 0.833 32.500 31.700 -0.055 0.000 0.876 37 G N -0.037 108.712 108.800 -0.085 0.000 3.685 37 G HA2 0.332 4.316 3.960 0.039 0.000 0.215 37 G HA3 0.332 4.316 3.960 0.039 0.000 0.215 37 G C 0.427 175.245 174.900 -0.137 0.000 0.987 37 G CA 0.898 45.908 45.100 -0.150 0.000 0.884 37 G HN 0.935 nan 8.290 nan 0.000 0.406 38 G N 0.259 109.018 108.800 -0.067 0.000 2.642 38 G HA2 -0.187 3.796 3.960 0.039 0.000 0.231 38 G HA3 -0.187 3.796 3.960 0.039 0.000 0.231 38 G C 0.644 175.539 174.900 -0.007 0.000 1.338 38 G CA 0.764 45.843 45.100 -0.036 0.000 0.883 38 G HN 0.825 nan 8.290 nan 0.000 0.570 39 Q N -0.717 119.097 119.800 0.023 0.000 2.226 39 Q HA 0.062 4.425 4.340 0.039 0.000 0.204 39 Q C 2.692 178.743 176.000 0.085 0.000 0.975 39 Q CA 1.305 57.154 55.803 0.077 0.000 0.866 39 Q CB 0.044 28.851 28.738 0.115 0.000 0.915 39 Q HN 0.565 nan 8.270 nan 0.000 0.440 40 I N 1.221 121.810 120.570 0.031 0.000 2.567 40 I HA -0.238 3.956 4.170 0.039 0.000 0.257 40 I C 2.098 178.240 176.117 0.041 0.000 1.184 40 I CA 1.385 62.696 61.300 0.018 0.000 1.451 40 I CB -0.027 37.946 38.000 -0.045 0.000 1.089 40 I HN 0.296 nan 8.210 nan 0.000 0.441 41 T N -2.512 112.065 114.554 0.038 0.000 3.051 41 T HA -0.028 4.346 4.350 0.039 0.000 0.269 41 T C 1.742 176.491 174.700 0.081 0.000 1.127 41 T CA 0.783 62.911 62.100 0.047 0.000 1.107 41 T CB -0.748 68.132 68.868 0.020 0.000 0.898 41 T HN 0.442 nan 8.240 nan 0.000 0.517 42 G N 0.588 109.469 108.800 0.136 0.000 2.650 42 G HA2 0.147 4.130 3.960 0.039 0.000 0.214 42 G HA3 0.147 4.130 3.960 0.039 0.000 0.214 42 G C 0.571 175.590 174.900 0.197 0.000 1.136 42 G CA 0.096 45.342 45.100 0.242 0.000 0.789 42 G HN 0.594 nan 8.290 nan 0.000 0.536 43 S N -0.149 115.609 115.700 0.096 0.000 2.554 43 S HA 0.376 4.870 4.470 0.039 0.000 0.278 43 S C 1.691 176.299 174.600 0.014 0.000 1.242 43 S CA 0.223 58.438 58.200 0.024 0.000 1.051 43 S CB 1.434 64.638 63.200 0.006 0.000 0.986 43 S HN 0.296 nan 8.310 nan 0.000 0.502 44 S N 2.668 118.355 115.700 -0.023 0.000 2.527 44 S HA 0.187 4.681 4.470 0.039 0.000 0.222 44 S C 0.354 174.922 174.600 -0.053 0.000 0.985 44 S CA 0.058 58.240 58.200 -0.029 0.000 0.921 44 S CB -0.203 62.971 63.200 -0.043 0.000 0.772 44 S HN 0.796 nan 8.310 nan 0.000 0.529 45 E N -0.120 120.031 120.200 -0.081 0.000 2.349 45 E HA 0.488 4.862 4.350 0.039 0.000 0.290 45 E C -1.835 174.792 176.600 0.045 0.000 0.901 45 E CA -0.475 55.876 56.400 -0.081 0.000 0.800 45 E CB 1.554 31.070 29.700 -0.306 0.000 1.303 45 E HN 0.466 nan 8.360 nan 0.000 0.397 46 I N 4.041 124.662 120.570 0.084 0.000 2.474 46 I HA 0.381 4.575 4.170 0.039 0.000 0.294 46 I C 0.074 176.264 176.117 0.122 0.000 1.005 46 I CA -0.175 61.168 61.300 0.072 0.000 1.113 46 I CB 1.093 38.975 38.000 -0.197 0.000 1.289 46 I HN 0.752 nan 8.210 nan 0.000 0.436 47 E N 4.152 124.431 120.200 0.131 0.000 2.702 47 E HA 0.067 4.441 4.350 0.039 0.000 0.225 47 E C -0.444 176.176 176.600 0.034 0.000 0.942 47 E CA -0.206 56.253 56.400 0.099 0.000 1.210 47 E CB 0.037 29.815 29.700 0.130 0.000 1.143 47 E HN 0.692 nan 8.360 nan 0.000 0.544 48 N N 0.668 119.375 118.700 0.010 0.000 2.234 48 N HA -0.025 4.739 4.740 0.039 0.000 0.227 48 N C -0.863 174.686 175.510 0.066 0.000 1.151 48 N CA -0.455 52.593 53.050 -0.004 0.000 0.865 48 N CB -0.261 38.199 38.487 -0.044 0.000 1.066 48 N HN 0.137 nan 8.380 nan 0.000 0.515 49 Y N 2.766 123.055 120.300 -0.020 0.000 2.404 49 Y HA 0.455 5.028 4.550 0.038 0.000 0.344 49 Y C -2.326 173.647 175.900 0.120 0.000 0.995 49 Y CA -2.578 55.569 58.100 0.080 0.000 1.201 49 Y CB 0.723 39.297 38.460 0.189 0.000 1.151 49 Y HN -0.020 nan 8.280 nan 0.000 0.517 50 P HA 0.171 nan 4.420 nan 0.000 0.263 50 P C 0.573 177.713 177.300 -0.268 0.000 1.195 50 P CA 1.633 64.578 63.100 -0.259 0.000 0.762 50 P CB 0.641 32.189 31.700 -0.252 0.000 0.799 51 G N 1.551 110.306 108.800 -0.075 0.000 2.213 51 G HA2 -0.194 3.790 3.960 0.039 0.000 0.236 51 G HA3 -0.194 3.790 3.960 0.039 0.000 0.236 51 G C -0.080 174.880 174.900 0.101 0.000 0.991 51 G CA -0.213 44.883 45.100 -0.007 0.000 0.629 51 G HN 0.531 nan 8.290 nan 0.000 0.517 52 V N 2.698 122.737 119.914 0.207 0.000 2.293 52 V HA 0.366 4.509 4.120 0.039 0.000 0.275 52 V C 1.372 177.596 176.094 0.216 0.000 1.021 52 V CA 0.280 62.754 62.300 0.291 0.000 0.815 52 V CB 1.146 33.310 31.823 0.569 0.000 1.025 52 V HN 0.587 nan 8.190 nan 0.000 0.448 53 K N 3.871 124.357 120.400 0.144 0.000 2.228 53 K HA 0.054 4.397 4.320 0.039 0.000 0.202 53 K C 0.704 177.373 176.600 0.115 0.000 1.051 53 K CA 0.380 56.730 56.287 0.106 0.000 0.960 53 K CB 0.306 32.850 32.500 0.072 0.000 0.743 53 K HN 0.691 nan 8.250 nan 0.000 0.458 54 E N 2.026 122.308 120.200 0.136 0.000 2.398 54 E HA 0.054 4.427 4.350 0.039 0.000 0.263 54 E C -0.642 176.049 176.600 0.151 0.000 1.046 54 E CA -0.426 56.052 56.400 0.130 0.000 0.908 54 E CB 1.216 30.993 29.700 0.128 0.000 0.963 54 E HN -0.051 nan 8.360 nan 0.000 0.431 55 V N 3.607 123.598 119.914 0.128 0.000 2.333 55 V HA 0.301 4.444 4.120 0.039 0.000 0.274 55 V C 0.354 176.518 176.094 0.116 0.000 1.028 55 V CA -0.504 61.876 62.300 0.133 0.000 0.851 55 V CB 0.627 32.530 31.823 0.133 0.000 1.000 55 V HN 0.630 nan 8.190 nan 0.000 0.456 56 V N 2.036 122.027 119.914 0.129 0.000 3.181 56 V HA 0.823 4.966 4.120 0.039 0.000 0.308 56 V C 0.084 176.240 176.094 0.104 0.000 1.214 56 V CA -0.734 61.637 62.300 0.119 0.000 1.053 56 V CB 1.917 33.836 31.823 0.159 0.000 1.069 56 V HN 0.771 nan 8.190 nan 0.000 0.441 57 S N 0.578 116.331 115.700 0.087 0.000 2.589 57 S HA 0.409 4.903 4.470 0.039 0.000 0.265 57 S C 1.393 176.059 174.600 0.111 0.000 1.342 57 S CA 0.249 58.491 58.200 0.070 0.000 1.005 57 S CB 0.789 64.023 63.200 0.056 0.000 0.909 57 S HN 1.964 nan 8.310 nan 0.000 0.555 58 G N 0.348 109.195 108.800 0.079 0.000 2.422 58 G HA2 -0.139 3.845 3.960 0.039 0.000 0.218 58 G HA3 -0.139 3.845 3.960 0.039 0.000 0.218 58 G C 1.166 176.144 174.900 0.130 0.000 1.146 58 G CA 0.804 45.965 45.100 0.101 0.000 0.769 58 G HN 0.647 nan 8.290 nan 0.000 0.547 59 L N 0.846 122.121 121.223 0.085 0.000 2.056 59 L HA 0.008 4.371 4.340 0.039 0.000 0.207 59 L C 2.122 179.037 176.870 0.075 0.000 1.078 59 L CA 2.031 56.908 54.840 0.061 0.000 0.749 59 L CB -0.377 41.708 42.059 0.043 0.000 0.901 59 L HN 0.072 nan 8.230 nan 0.000 0.433 60 D N -1.207 119.253 120.400 0.100 0.000 2.144 60 D HA -0.216 4.448 4.640 0.039 0.000 0.200 60 D C 1.992 178.380 176.300 0.147 0.000 0.978 60 D CA 1.220 55.283 54.000 0.105 0.000 0.833 60 D CB -0.318 40.543 40.800 0.101 0.000 0.961 60 D HN 0.376 nan 8.370 nan 0.000 0.470 61 F N 1.062 121.044 119.950 0.052 0.000 2.126 61 F HA -0.189 4.362 4.527 0.041 0.000 0.299 61 F C 1.950 177.814 175.800 0.106 0.000 1.096 61 F CA 1.250 59.300 58.000 0.084 0.000 1.255 61 F CB -0.047 38.978 39.000 0.042 0.000 0.997 61 F HN -0.164 nan 8.300 nan 0.000 0.479 62 M N -0.130 119.436 119.600 -0.057 0.000 2.558 62 M HA -0.034 4.469 4.480 0.039 0.000 0.255 62 M C 1.948 178.240 176.300 -0.014 0.000 1.113 62 M CA 0.660 55.798 55.300 -0.270 0.000 1.097 62 M CB -1.018 31.415 32.600 -0.278 0.000 1.426 62 M HN 0.283 nan 8.290 nan 0.000 0.488 63 Q N 2.049 121.869 119.800 0.034 0.000 2.061 63 Q HA -0.086 4.278 4.340 0.039 0.000 0.204 63 Q C -0.961 175.091 176.000 0.088 0.000 0.984 63 Q CA 2.181 58.015 55.803 0.052 0.000 0.846 63 Q CB -1.416 27.346 28.738 0.039 0.000 0.902 63 Q HN 0.236 nan 8.270 nan 0.000 0.421 64 P HA -0.111 nan 4.420 nan 0.000 0.222 64 P C 0.374 177.739 177.300 0.110 0.000 1.147 64 P CA 1.090 64.229 63.100 0.064 0.000 0.790 64 P CB -0.399 31.299 31.700 -0.002 0.000 0.780 65 W N 0.702 121.941 121.300 -0.102 0.000 2.392 65 W HA -0.065 4.617 4.660 0.037 0.000 0.279 65 W C 2.422 178.979 176.519 0.064 0.000 1.225 65 W CA 0.725 58.044 57.345 -0.043 0.000 1.233 65 W CB -1.314 28.098 29.460 -0.080 0.000 1.122 65 W HN 0.014 nan 8.180 nan 0.000 0.561 66 Q N 0.196 120.158 119.800 0.271 0.000 2.050 66 Q HA -0.196 4.168 4.340 0.039 0.000 0.202 66 Q C 2.027 178.153 176.000 0.208 0.000 0.980 66 Q CA 1.599 57.527 55.803 0.208 0.000 0.840 66 Q CB -0.939 27.822 28.738 0.037 0.000 0.898 66 Q HN 0.399 nan 8.270 nan 0.000 0.424 67 E N 0.914 121.183 120.200 0.114 0.000 2.076 67 E HA -0.155 4.218 4.350 0.039 0.000 0.190 67 E C 1.952 178.599 176.600 0.078 0.000 0.979 67 E CA 0.800 57.240 56.400 0.068 0.000 0.807 67 E CB 0.134 29.838 29.700 0.007 0.000 0.761 67 E HN 0.414 nan 8.360 nan 0.000 0.454 68 Q N -0.046 119.793 119.800 0.065 0.000 2.046 68 Q HA -0.121 4.243 4.340 0.039 0.000 0.200 68 Q C 2.265 178.326 176.000 0.101 0.000 0.975 68 Q CA 1.824 57.643 55.803 0.027 0.000 0.836 68 Q CB -0.112 28.609 28.738 -0.029 0.000 0.896 68 Q HN 0.359 nan 8.270 nan 0.000 0.428 69 C N -0.047 119.344 119.300 0.151 0.000 2.456 69 C HA -0.001 4.483 4.460 0.039 0.000 0.279 69 C C 1.721 176.670 174.990 -0.068 0.000 1.427 69 C CA 0.061 59.128 59.018 0.082 0.000 1.778 69 C CB -1.051 26.733 27.740 0.073 0.000 1.842 69 C HN 0.447 nan 8.230 nan 0.000 0.531 70 F N 0.115 120.091 119.950 0.044 0.000 2.695 70 F HA 0.203 4.752 4.527 0.036 0.000 0.303 70 F C 2.230 177.984 175.800 -0.077 0.000 1.091 70 F CA 0.058 58.064 58.000 0.011 0.000 1.300 70 F CB -0.465 38.535 39.000 0.000 0.000 1.071 70 F HN 0.047 nan 8.300 nan 0.000 0.578 71 R N -0.070 120.367 120.500 -0.104 0.000 2.189 71 R HA -0.091 4.273 4.340 0.039 0.000 0.223 71 R C 0.522 176.446 176.300 -0.627 0.000 1.092 71 R CA 1.345 57.152 56.100 -0.489 0.000 0.989 71 R CB -0.168 29.596 30.300 -0.894 0.000 0.876 71 R HN 0.252 nan 8.270 nan 0.000 0.457 72 F N -1.396 118.553 119.950 -0.003 0.000 2.668 72 F HA 0.380 4.917 4.527 0.017 0.000 0.301 72 F C 1.180 176.973 175.800 -0.011 0.000 1.106 72 F CA 0.263 58.250 58.000 -0.021 0.000 1.289 72 F CB 1.514 40.482 39.000 -0.054 0.000 1.006 72 F HN 0.143 nan 8.300 nan 0.000 0.535 73 G N 0.424 109.287 108.800 0.106 0.000 2.184 73 G HA2 -0.239 3.744 3.960 0.039 0.000 0.206 73 G HA3 -0.239 3.744 3.960 0.039 0.000 0.206 73 G C -0.010 174.942 174.900 0.085 0.000 0.995 73 G CA -0.490 44.664 45.100 0.089 0.000 0.651 73 G HN 0.202 nan 8.290 nan 0.000 0.511 74 L N 1.479 122.729 121.223 0.045 0.000 2.543 74 L HA 0.502 4.865 4.340 0.039 0.000 0.285 74 L C 0.533 177.492 176.870 0.149 0.000 1.236 74 L CA 0.681 55.496 54.840 -0.040 0.000 0.871 74 L CB 0.328 42.148 42.059 -0.399 0.000 1.121 74 L HN 0.273 nan 8.230 nan 0.000 0.501 75 K N 2.983 123.461 120.400 0.130 0.000 2.208 75 K HA 0.393 4.737 4.320 0.039 0.000 0.247 75 K C -1.238 175.528 176.600 0.276 0.000 0.953 75 K CA -0.843 55.565 56.287 0.203 0.000 0.837 75 K CB 1.357 33.903 32.500 0.076 0.000 1.131 75 K HN 0.561 nan 8.250 nan 0.000 0.431 76 H N 1.632 120.799 119.070 0.163 0.000 2.638 76 H HA 0.230 4.807 4.556 0.035 0.000 0.317 76 H C -1.419 173.846 175.328 -0.105 0.000 1.006 76 H CA -0.972 55.124 56.048 0.079 0.000 1.222 76 H CB 0.944 30.770 29.762 0.107 0.000 1.419 76 H HN 0.477 nan 8.280 nan 0.000 0.489 77 E N 4.649 124.717 120.200 -0.219 0.000 2.089 77 E HA 0.147 4.521 4.350 0.039 0.000 0.284 77 E C -0.543 175.837 176.600 -0.366 0.000 1.023 77 E CA -0.454 55.689 56.400 -0.428 0.000 0.819 77 E CB 0.351 29.543 29.700 -0.847 0.000 1.076 77 E HN 0.681 nan 8.360 nan 0.000 0.396 78 M N 5.061 124.383 119.600 -0.462 0.000 2.497 78 M HA 0.232 4.736 4.480 0.039 0.000 0.336 78 M C -0.974 175.288 176.300 -0.063 0.000 1.378 78 M CA 0.262 55.375 55.300 -0.312 0.000 1.375 78 M CB 0.053 32.426 32.600 -0.378 0.000 1.337 78 M HN 0.493 nan 8.290 nan 0.000 0.461 79 T N 2.610 117.191 114.554 0.045 0.000 2.885 79 T HA 0.651 5.024 4.350 0.039 0.000 0.322 79 T C -1.505 173.275 174.700 0.134 0.000 1.387 79 T CA -0.615 61.547 62.100 0.104 0.000 1.041 79 T CB 1.333 70.301 68.868 0.167 0.000 1.287 79 T HN 0.603 nan 8.240 nan 0.000 0.491 80 A N 3.014 125.897 122.820 0.105 0.000 2.362 80 A HA 0.634 4.978 4.320 0.039 0.000 0.276 80 A C 0.066 177.704 177.584 0.089 0.000 1.153 80 A CA -0.327 51.761 52.037 0.085 0.000 0.813 80 A CB 0.140 19.173 19.000 0.055 0.000 1.081 80 A HN 0.742 nan 8.150 nan 0.000 0.507 81 V N 3.518 123.469 119.914 0.062 0.000 2.498 81 V HA 0.098 4.241 4.120 0.039 0.000 0.279 81 V C 1.322 177.420 176.094 0.008 0.000 1.048 81 V CA 0.096 62.404 62.300 0.013 0.000 0.967 81 V CB 1.152 32.924 31.823 -0.085 0.000 0.988 81 V HN 1.159 nan 8.190 nan 0.000 0.473 82 Q N 4.200 124.009 119.800 0.016 0.000 2.226 82 Q HA 0.191 4.555 4.340 0.039 0.000 0.199 82 Q C 0.947 176.946 176.000 -0.002 0.000 0.945 82 Q CA 0.592 56.402 55.803 0.011 0.000 0.861 82 Q CB 0.565 29.317 28.738 0.025 0.000 0.953 82 Q HN 0.697 nan 8.270 nan 0.000 0.490 83 R N -0.376 120.120 120.500 -0.007 0.000 2.604 83 R HA 0.446 4.809 4.340 0.039 0.000 0.270 83 R C -2.035 174.254 176.300 -0.018 0.000 1.052 83 R CA -0.483 55.612 56.100 -0.009 0.000 0.902 83 R CB 2.232 32.536 30.300 0.007 0.000 1.233 83 R HN 0.005 nan 8.270 nan 0.000 0.455 84 V N 3.093 122.997 119.914 -0.017 0.000 2.448 84 V HA 0.520 4.663 4.120 0.039 0.000 0.295 84 V C -0.426 175.706 176.094 0.063 0.000 1.025 84 V CA -0.501 61.802 62.300 0.004 0.000 0.859 84 V CB 1.547 33.339 31.823 -0.051 0.000 0.988 84 V HN 0.911 nan 8.190 nan 0.000 0.431 85 S N 3.501 119.267 115.700 0.110 0.000 2.599 85 S HA 0.808 5.301 4.470 0.039 0.000 0.287 85 S C -0.891 173.763 174.600 0.091 0.000 1.105 85 S CA -1.074 57.177 58.200 0.085 0.000 0.899 85 S CB 2.237 65.453 63.200 0.027 0.000 1.100 85 S HN 0.502 nan 8.310 nan 0.000 0.482 86 K N 0.910 121.282 120.400 -0.047 0.000 2.205 86 K HA 0.425 4.769 4.320 0.039 0.000 0.279 86 K C -0.772 175.650 176.600 -0.297 0.000 1.027 86 K CA -0.145 55.955 56.287 -0.311 0.000 0.932 86 K CB 0.737 33.051 32.500 -0.311 0.000 1.032 86 K HN 0.693 nan 8.250 nan 0.000 0.466 87 K N 4.651 124.762 120.400 -0.482 0.000 2.675 87 K HA 0.133 4.476 4.320 0.039 0.000 0.224 87 K C -0.972 175.269 176.600 -0.598 0.000 1.003 87 K CA -0.343 55.657 56.287 -0.478 0.000 1.034 87 K CB 0.194 32.421 32.500 -0.455 0.000 1.218 87 K HN 0.863 nan 8.250 nan 0.000 0.507 88 D N 0.505 120.717 120.400 -0.312 0.000 3.845 88 D HA -0.268 4.395 4.640 0.039 0.000 0.144 88 D C 0.568 176.734 176.300 -0.224 0.000 0.889 88 D CA 2.245 56.131 54.000 -0.190 0.000 1.096 88 D CB -1.027 39.727 40.800 -0.077 0.000 0.515 88 D HN 0.588 nan 8.370 nan 0.000 0.525 89 S N 1.447 117.089 115.700 -0.097 0.000 2.605 89 S HA 0.047 4.541 4.470 0.039 0.000 0.217 89 S C 0.739 175.327 174.600 -0.020 0.000 0.958 89 S CA 0.604 58.788 58.200 -0.027 0.000 0.919 89 S CB -0.241 63.019 63.200 0.100 0.000 0.780 89 S HN 0.644 nan 8.310 nan 0.000 0.507 90 H N -1.379 117.589 119.070 -0.171 0.000 3.196 90 H HA 0.696 5.277 4.556 0.042 0.000 0.303 90 H C -1.556 173.512 175.328 -0.434 0.000 1.605 90 H CA -1.140 54.824 56.048 -0.140 0.000 1.351 90 H CB 0.316 30.110 29.762 0.053 0.000 1.860 90 H HN 0.167 nan 8.280 nan 0.000 0.697 91 F N -0.515 119.545 119.950 0.184 0.000 2.577 91 F HA 0.485 5.034 4.527 0.037 0.000 0.318 91 F C -0.373 175.529 175.800 0.169 0.000 1.065 91 F CA -1.019 57.024 58.000 0.072 0.000 0.929 91 F CB 2.492 41.519 39.000 0.045 0.000 1.237 91 F HN 0.209 nan 8.300 nan 0.000 0.468 92 V N 4.194 124.263 119.914 0.258 0.000 2.448 92 V HA 0.418 4.562 4.120 0.039 0.000 0.295 92 V C -0.511 175.674 176.094 0.152 0.000 1.025 92 V CA -0.688 61.736 62.300 0.207 0.000 0.859 92 V CB 1.638 33.541 31.823 0.133 0.000 0.988 92 V HN 0.394 nan 8.190 nan 0.000 0.431 93 I N 5.925 126.583 120.570 0.147 0.000 2.312 93 I HA 0.363 4.557 4.170 0.039 0.000 0.290 93 I C -0.314 175.901 176.117 0.163 0.000 1.008 93 I CA -0.594 60.728 61.300 0.036 0.000 1.226 93 I CB 1.270 39.138 38.000 -0.220 0.000 1.371 93 I HN 0.415 nan 8.210 nan 0.000 0.468 94 L N 6.972 128.250 121.223 0.092 0.000 2.272 94 L HA 0.725 5.088 4.340 0.039 0.000 0.289 94 L C 0.295 177.237 176.870 0.120 0.000 1.032 94 L CA -0.101 54.808 54.840 0.115 0.000 0.810 94 L CB 1.153 43.250 42.059 0.064 0.000 1.205 94 L HN 0.690 nan 8.230 nan 0.000 0.422 95 A N 3.940 126.881 122.820 0.201 0.000 2.304 95 A HA 0.348 4.691 4.320 0.039 0.000 0.271 95 A C 0.957 178.608 177.584 0.112 0.000 1.091 95 A CA -0.255 51.896 52.037 0.191 0.000 0.812 95 A CB 0.222 19.411 19.000 0.316 0.000 1.056 95 A HN 0.896 nan 8.150 nan 0.000 0.489 96 E N 0.211 120.465 120.200 0.089 0.000 2.160 96 E HA -0.221 4.153 4.350 0.039 0.000 0.195 96 E C 0.622 177.255 176.600 0.055 0.000 0.991 96 E CA 1.494 57.929 56.400 0.058 0.000 0.810 96 E CB -0.023 29.705 29.700 0.046 0.000 0.742 96 E HN 0.847 nan 8.360 nan 0.000 0.466 97 D N -1.106 119.337 120.400 0.071 0.000 2.349 97 D HA -0.004 4.660 4.640 0.039 0.000 0.224 97 D C 1.293 177.621 176.300 0.046 0.000 1.029 97 D CA 0.868 54.902 54.000 0.055 0.000 0.879 97 D CB 0.380 41.216 40.800 0.060 0.000 0.906 97 D HN 0.222 nan 8.370 nan 0.000 0.528 98 G N 0.199 109.032 108.800 0.054 0.000 2.213 98 G HA2 -0.294 3.689 3.960 0.039 0.000 0.226 98 G HA3 -0.294 3.689 3.960 0.039 0.000 0.226 98 G C 0.245 175.156 174.900 0.018 0.000 0.992 98 G CA 0.035 45.155 45.100 0.034 0.000 0.632 98 G HN 0.594 nan 8.290 nan 0.000 0.511 99 K N 1.852 122.267 120.400 0.025 0.000 2.436 99 K HA 0.463 4.806 4.320 0.039 0.000 0.275 99 K C 0.694 177.233 176.600 -0.101 0.000 0.999 99 K CA 0.827 57.065 56.287 -0.082 0.000 0.980 99 K CB 0.244 32.695 32.500 -0.081 0.000 0.919 99 K HN 0.410 nan 8.250 nan 0.000 0.484 100 T N 0.290 114.679 114.554 -0.274 0.000 2.908 100 T HA 0.640 5.014 4.350 0.039 0.000 0.290 100 T C -0.735 173.728 174.700 -0.394 0.000 1.034 100 T CA -0.862 61.153 62.100 -0.143 0.000 1.010 100 T CB 0.686 69.541 68.868 -0.022 0.000 1.068 100 T HN 0.299 nan 8.240 nan 0.000 0.481 101 F N -0.120 119.901 119.950 0.117 0.000 2.578 101 F HA 0.531 5.079 4.527 0.035 0.000 0.311 101 F C 0.169 176.056 175.800 0.145 0.000 1.094 101 F CA -1.041 57.055 58.000 0.159 0.000 0.923 101 F CB 2.147 41.317 39.000 0.284 0.000 1.230 101 F HN 0.610 nan 8.300 nan 0.000 0.450 102 E N 1.499 121.883 120.200 0.307 0.000 2.191 102 E HA 0.791 5.164 4.350 0.039 0.000 0.278 102 E C -0.946 175.814 176.600 0.267 0.000 0.972 102 E CA -0.936 55.618 56.400 0.256 0.000 0.804 102 E CB 2.034 31.792 29.700 0.097 0.000 1.110 102 E HN 0.672 nan 8.360 nan 0.000 0.394 103 A N 2.283 125.292 122.820 0.314 0.000 2.515 103 A HA 0.317 4.661 4.320 0.039 0.000 0.298 103 A C 0.115 177.931 177.584 0.386 0.000 1.059 103 A CA -0.722 51.492 52.037 0.296 0.000 0.698 103 A CB 1.313 20.462 19.000 0.249 0.000 1.289 103 A HN 0.628 nan 8.150 nan 0.000 0.404 104 K N 0.371 120.968 120.400 0.328 0.000 2.167 104 K HA 0.047 4.390 4.320 0.039 0.000 0.203 104 K C 0.602 177.517 176.600 0.525 0.000 1.052 104 K CA 1.560 58.087 56.287 0.400 0.000 0.956 104 K CB -0.012 32.674 32.500 0.310 0.000 0.735 104 K HN 0.818 nan 8.250 nan 0.000 0.451 105 S N -0.662 115.254 115.700 0.361 0.000 2.579 105 S HA 0.592 5.085 4.470 0.039 0.000 0.272 105 S C -0.871 173.695 174.600 -0.058 0.000 1.141 105 S CA -1.033 57.277 58.200 0.184 0.000 0.843 105 S CB 2.309 65.676 63.200 0.277 0.000 1.122 105 S HN -0.163 nan 8.310 nan 0.000 0.468 106 V N 1.639 121.374 119.914 -0.297 0.000 2.808 106 V HA 0.525 4.669 4.120 0.039 0.000 0.308 106 V C -1.045 174.983 176.094 -0.110 0.000 1.099 106 V CA -0.620 61.498 62.300 -0.304 0.000 0.920 106 V CB 1.749 33.176 31.823 -0.660 0.000 1.014 106 V HN 0.940 nan 8.190 nan 0.000 0.425 107 I N 5.181 125.734 120.570 -0.029 0.000 2.355 107 I HA 0.420 4.613 4.170 0.039 0.000 0.288 107 I C -0.591 175.513 176.117 -0.021 0.000 0.999 107 I CA -0.578 60.737 61.300 0.026 0.000 1.163 107 I CB 1.571 39.595 38.000 0.040 0.000 1.316 107 I HN 0.348 nan 8.210 nan 0.000 0.454 108 I N 5.870 126.420 120.570 -0.033 0.000 2.396 108 I HA 0.260 4.454 4.170 0.039 0.000 0.289 108 I C 0.825 176.941 176.117 -0.001 0.000 1.056 108 I CA 0.143 61.422 61.300 -0.036 0.000 1.365 108 I CB 0.960 38.930 38.000 -0.051 0.000 1.407 108 I HN 0.682 nan 8.210 nan 0.000 0.509 109 A N 4.061 126.886 122.820 0.007 0.000 2.806 109 A HA 0.271 4.615 4.320 0.039 0.000 0.266 109 A C 0.983 178.581 177.584 0.023 0.000 0.926 109 A CA -0.227 51.824 52.037 0.023 0.000 1.068 109 A CB -0.340 18.679 19.000 0.033 0.000 1.189 109 A HN 0.705 nan 8.150 nan 0.000 0.481 110 T N -3.272 111.290 114.554 0.013 0.000 3.129 110 T HA 0.440 4.813 4.350 0.039 0.000 0.251 110 T C 1.362 176.070 174.700 0.013 0.000 1.117 110 T CA 1.017 63.123 62.100 0.010 0.000 1.034 110 T CB -0.156 68.709 68.868 -0.005 0.000 0.968 110 T HN 1.986 nan 8.240 nan 0.000 0.526 111 G N 0.429 109.246 108.800 0.028 0.000 2.562 111 G HA2 0.263 4.246 3.960 0.039 0.000 0.250 111 G HA3 0.263 4.246 3.960 0.039 0.000 0.250 111 G C 0.016 174.939 174.900 0.040 0.000 1.269 111 G CA -0.324 44.805 45.100 0.047 0.000 0.919 111 G HN 1.359 nan 8.290 nan 0.000 0.574 112 G N -2.216 106.612 108.800 0.047 0.000 2.687 112 G HA2 0.735 4.718 3.960 0.039 0.000 0.291 112 G HA3 0.735 4.718 3.960 0.039 0.000 0.291 112 G C -1.008 173.810 174.900 -0.137 0.000 1.420 112 G CA 0.804 45.849 45.100 -0.091 0.000 0.796 112 G HN 1.556 nan 8.290 nan 0.000 0.485 113 S N 1.628 117.084 115.700 -0.406 0.000 2.774 113 S HA 0.542 5.036 4.470 0.039 0.000 0.297 113 S C -2.846 171.628 174.600 -0.210 0.000 1.143 113 S CA -0.671 57.400 58.200 -0.216 0.000 1.090 113 S CB 2.088 65.178 63.200 -0.183 0.000 1.019 113 S HN 0.409 nan 8.310 nan 0.000 0.482 114 P HA 0.168 nan 4.420 nan 0.000 0.271 114 P C -0.505 176.865 177.300 0.116 0.000 1.216 114 P CA -0.337 62.915 63.100 0.253 0.000 0.771 114 P CB 0.416 32.338 31.700 0.369 0.000 0.864 115 K N 3.301 123.770 120.400 0.114 0.000 2.350 115 K HA 0.212 4.556 4.320 0.039 0.000 0.279 115 K C 0.538 177.184 176.600 0.076 0.000 1.027 115 K CA -0.139 56.185 56.287 0.061 0.000 0.969 115 K CB 0.656 33.195 32.500 0.067 0.000 0.954 115 K HN 0.374 nan 8.250 nan 0.000 0.474 116 R N 0.631 121.145 120.500 0.023 0.000 2.598 116 R HA 0.107 4.471 4.340 0.039 0.000 0.279 116 R C 1.288 177.612 176.300 0.040 0.000 0.984 116 R CA -0.273 55.843 56.100 0.026 0.000 0.999 116 R CB 1.332 31.581 30.300 -0.085 0.000 1.114 116 R HN 0.780 nan 8.270 nan 0.000 0.493 117 T N -2.283 112.312 114.554 0.068 0.000 3.044 117 T HA 0.086 4.460 4.350 0.039 0.000 0.255 117 T C 1.403 176.138 174.700 0.058 0.000 1.073 117 T CA 0.621 62.764 62.100 0.072 0.000 1.125 117 T CB 0.190 69.120 68.868 0.104 0.000 0.908 117 T HN 0.852 nan 8.240 nan 0.000 0.480 118 G N 1.654 110.484 108.800 0.051 0.000 2.184 118 G HA2 -0.242 3.741 3.960 0.039 0.000 0.264 118 G HA3 -0.242 3.741 3.960 0.039 0.000 0.264 118 G C 0.141 175.077 174.900 0.060 0.000 0.975 118 G CA 0.179 45.301 45.100 0.037 0.000 0.642 118 G HN 0.694 nan 8.290 nan 0.000 0.536 119 I N 0.908 121.534 120.570 0.093 0.000 2.775 119 I HA 0.037 4.230 4.170 0.039 0.000 0.290 119 I C 1.307 177.485 176.117 0.102 0.000 1.203 119 I CA 0.239 61.602 61.300 0.105 0.000 1.433 119 I CB 0.570 38.663 38.000 0.154 0.000 1.354 119 I HN 0.170 nan 8.210 nan 0.000 0.579 120 K N 5.077 125.524 120.400 0.079 0.000 2.466 120 K HA 0.036 4.380 4.320 0.039 0.000 0.278 120 K C 0.983 177.654 176.600 0.117 0.000 1.048 120 K CA 1.068 57.401 56.287 0.076 0.000 1.088 120 K CB -0.002 32.531 32.500 0.055 0.000 0.884 120 K HN 0.937 nan 8.250 nan 0.000 0.478 121 G N 3.141 112.019 108.800 0.130 0.000 2.234 121 G HA2 -0.305 3.679 3.960 0.039 0.000 0.235 121 G HA3 -0.305 3.679 3.960 0.039 0.000 0.235 121 G C 0.787 175.848 174.900 0.268 0.000 0.997 121 G CA 0.385 45.621 45.100 0.228 0.000 0.623 121 G HN 0.773 nan 8.290 nan 0.000 0.514 122 E N 0.804 121.138 120.200 0.223 0.000 2.051 122 E HA -0.088 4.285 4.350 0.039 0.000 0.192 122 E C 2.477 179.242 176.600 0.276 0.000 0.991 122 E CA 1.703 58.269 56.400 0.277 0.000 0.799 122 E CB -0.217 29.629 29.700 0.242 0.000 0.748 122 E HN 0.472 nan 8.360 nan 0.000 0.449 123 S N 0.441 116.220 115.700 0.132 0.000 2.368 123 S HA -0.183 4.310 4.470 0.039 0.000 0.224 123 S C 1.845 176.471 174.600 0.044 0.000 1.029 123 S CA 1.274 59.509 58.200 0.059 0.000 0.988 123 S CB -0.243 62.941 63.200 -0.027 0.000 0.838 123 S HN 0.366 nan 8.310 nan 0.000 0.462 124 E N -0.011 120.158 120.200 -0.053 0.000 2.077 124 E HA -0.155 4.218 4.350 0.039 0.000 0.193 124 E C 0.672 177.053 176.600 -0.365 0.000 0.989 124 E CA 1.127 57.356 56.400 -0.284 0.000 0.800 124 E CB -0.065 29.330 29.700 -0.507 0.000 0.746 124 E HN 0.692 nan 8.360 nan 0.000 0.452 125 Y N -0.964 119.399 120.300 0.105 0.000 2.555 125 Y HA 0.118 4.691 4.550 0.039 0.000 0.259 125 Y C 0.172 176.123 175.900 0.084 0.000 1.179 125 Y CA -0.927 57.217 58.100 0.074 0.000 1.230 125 Y CB 0.212 38.697 38.460 0.042 0.000 1.146 125 Y HN 0.149 nan 8.280 nan 0.000 0.526 126 W N 2.175 123.506 121.300 0.052 0.000 2.417 126 W HA 0.179 4.862 4.660 0.039 0.000 0.332 126 W C 0.931 177.452 176.519 0.003 0.000 1.413 126 W CA 1.888 59.239 57.345 0.009 0.000 1.299 126 W CB 0.347 29.798 29.460 -0.015 0.000 1.304 126 W HN 0.523 nan 8.180 nan 0.000 0.565 127 G N 4.334 112.916 108.800 -0.364 0.000 2.168 127 G HA2 -0.346 3.637 3.960 0.039 0.000 0.263 127 G HA3 -0.346 3.637 3.960 0.039 0.000 0.263 127 G C 0.497 175.343 174.900 -0.091 0.000 0.977 127 G CA 0.572 45.551 45.100 -0.202 0.000 0.659 127 G HN 0.550 nan 8.290 nan 0.000 0.533 128 K N -0.680 119.700 120.400 -0.034 0.000 3.084 128 K HA 0.506 4.849 4.320 0.039 0.000 0.210 128 K C 1.272 177.889 176.600 0.027 0.000 1.137 128 K CA 0.125 56.426 56.287 0.024 0.000 1.010 128 K CB 0.814 33.392 32.500 0.130 0.000 0.806 128 K HN 1.091 nan 8.250 nan 0.000 0.460 129 G N -0.063 108.706 108.800 -0.052 0.000 2.316 129 G HA2 -0.211 3.773 3.960 0.039 0.000 0.203 129 G HA3 -0.211 3.773 3.960 0.039 0.000 0.203 129 G C -0.018 174.751 174.900 -0.218 0.000 0.999 129 G CA -0.501 44.559 45.100 -0.067 0.000 0.649 129 G HN 0.126 nan 8.290 nan 0.000 0.489 130 V N 1.569 121.349 119.914 -0.224 0.000 2.407 130 V HA 0.774 4.917 4.120 0.039 0.000 0.278 130 V C 0.344 176.002 176.094 -0.726 0.000 1.037 130 V CA 0.362 62.431 62.300 -0.386 0.000 0.900 130 V CB 1.400 33.125 31.823 -0.162 0.000 0.983 130 V HN 0.618 nan 8.190 nan 0.000 0.459 131 S N 2.522 117.688 115.700 -0.889 0.000 2.588 131 S HA 0.598 5.092 4.470 0.039 0.000 0.275 131 S C 0.316 174.493 174.600 -0.704 0.000 1.130 131 S CA 0.155 57.852 58.200 -0.838 0.000 0.855 131 S CB 2.242 65.047 63.200 -0.659 0.000 1.116 131 S HN 0.941 nan 8.310 nan 0.000 0.472 132 T N -0.874 113.412 114.554 -0.447 0.000 3.182 132 T HA 0.313 4.687 4.350 0.039 0.000 0.277 132 T C 0.047 174.854 174.700 0.178 0.000 1.013 132 T CA -0.294 61.668 62.100 -0.230 0.000 0.900 132 T CB -0.548 68.298 68.868 -0.036 0.000 1.098 132 T HN 0.438 nan 8.240 nan 0.000 0.543 133 C N 1.966 121.408 119.300 0.237 0.000 2.653 133 C HA 0.813 5.297 4.460 0.039 0.000 0.291 133 C C 1.763 176.991 174.990 0.395 0.000 1.064 133 C CA -0.229 58.956 59.018 0.277 0.000 1.469 133 C CB -0.763 27.071 27.740 0.157 0.000 1.861 133 C HN 0.679 nan 8.230 nan 0.000 0.434 134 A N 3.325 126.349 122.820 0.341 0.000 1.933 134 A HA -0.048 4.295 4.320 0.039 0.000 0.218 134 A C 2.128 179.821 177.584 0.181 0.000 1.175 134 A CA 2.519 54.663 52.037 0.178 0.000 0.628 134 A CB -0.578 18.415 19.000 -0.011 0.000 0.814 134 A HN 0.753 nan 8.150 nan 0.000 0.444 135 T N -0.675 113.878 114.554 -0.003 0.000 2.737 135 T HA -0.168 4.206 4.350 0.039 0.000 0.265 135 T C 1.948 176.710 174.700 0.104 0.000 1.038 135 T CA 1.639 63.744 62.100 0.007 0.000 1.144 135 T CB -0.608 68.202 68.868 -0.097 0.000 0.866 135 T HN 0.619 nan 8.240 nan 0.000 0.434 136 C N 1.507 120.883 119.300 0.126 0.000 2.432 136 C HA -0.043 4.441 4.460 0.039 0.000 0.277 136 C C 2.239 177.360 174.990 0.218 0.000 1.249 136 C CA 0.461 59.562 59.018 0.139 0.000 1.725 136 C CB -0.700 27.127 27.740 0.144 0.000 2.028 136 C HN 0.558 nan 8.230 nan 0.000 0.477 137 D N -0.501 120.127 120.400 0.381 0.000 2.449 137 D HA 0.118 4.782 4.640 0.039 0.000 0.210 137 D C 2.117 178.822 176.300 0.674 0.000 1.094 137 D CA 0.791 55.162 54.000 0.619 0.000 0.846 137 D CB -0.425 40.750 40.800 0.624 0.000 1.003 137 D HN 0.491 nan 8.370 nan 0.000 0.504 138 G N 0.729 109.832 108.800 0.506 0.000 2.446 138 G HA2 -0.301 3.683 3.960 0.039 0.000 0.217 138 G HA3 -0.301 3.683 3.960 0.039 0.000 0.217 138 G C 1.359 176.433 174.900 0.291 0.000 1.168 138 G CA 0.275 45.617 45.100 0.404 0.000 0.771 138 G HN 0.220 nan 8.290 nan 0.000 0.551 139 F N 0.647 120.584 119.950 -0.023 0.000 2.365 139 F HA 0.145 4.695 4.527 0.040 0.000 0.300 139 F C 2.122 177.814 175.800 -0.180 0.000 1.090 139 F CA 0.565 58.480 58.000 -0.142 0.000 1.408 139 F CB -0.132 38.727 39.000 -0.236 0.000 1.060 139 F HN 0.154 nan 8.300 nan 0.000 0.534 140 F N -1.655 118.270 119.950 -0.042 0.000 2.333 140 F HA -0.232 4.318 4.527 0.039 0.000 0.300 140 F C 1.062 176.498 175.800 -0.608 0.000 1.083 140 F CA 0.879 58.660 58.000 -0.365 0.000 1.395 140 F CB -0.555 38.109 39.000 -0.560 0.000 1.056 140 F HN -0.034 nan 8.300 nan 0.000 0.529 141 Y N -0.077 120.310 120.300 0.145 0.000 2.658 141 Y HA 0.169 4.743 4.550 0.039 0.000 0.276 141 Y C 0.742 176.594 175.900 -0.081 0.000 1.167 141 Y CA -0.846 57.294 58.100 0.066 0.000 1.230 141 Y CB -0.386 38.172 38.460 0.162 0.000 1.144 141 Y HN -0.211 nan 8.280 nan 0.000 0.529 142 K N 1.731 122.010 120.400 -0.202 0.000 2.491 142 K HA -0.124 4.220 4.320 0.039 0.000 0.279 142 K C 0.254 176.756 176.600 -0.164 0.000 1.026 142 K CA 0.811 56.900 56.287 -0.330 0.000 1.070 142 K CB -0.149 31.914 32.500 -0.728 0.000 0.887 142 K HN 0.613 nan 8.250 nan 0.000 0.481 143 N N 1.599 120.228 118.700 -0.117 0.000 2.753 143 N HA -0.234 4.530 4.740 0.039 0.000 0.251 143 N C -1.091 174.409 175.510 -0.016 0.000 1.097 143 N CA 1.010 54.020 53.050 -0.066 0.000 0.786 143 N CB -0.515 37.928 38.487 -0.072 0.000 1.137 143 N HN 0.596 nan 8.380 nan 0.000 0.566 144 K N 0.546 120.962 120.400 0.026 0.000 2.303 144 K HA 0.441 4.784 4.320 0.039 0.000 0.233 144 K C -0.286 176.357 176.600 0.073 0.000 1.046 144 K CA -0.704 55.629 56.287 0.077 0.000 0.895 144 K CB 1.251 33.849 32.500 0.164 0.000 1.220 144 K HN 0.048 nan 8.250 nan 0.000 0.470 145 E N 1.170 121.422 120.200 0.087 0.000 2.204 145 E HA 0.370 4.743 4.350 0.039 0.000 0.276 145 E C -0.838 175.822 176.600 0.100 0.000 0.974 145 E CA -0.838 55.615 56.400 0.088 0.000 0.815 145 E CB 1.946 31.740 29.700 0.156 0.000 1.119 145 E HN 0.338 nan 8.360 nan 0.000 0.393 146 V N -1.833 118.145 119.914 0.107 0.000 3.130 146 V HA 0.923 5.067 4.120 0.039 0.000 0.310 146 V C -0.979 175.256 176.094 0.234 0.000 1.158 146 V CA -0.995 61.372 62.300 0.112 0.000 1.029 146 V CB 1.683 33.566 31.823 0.101 0.000 1.057 146 V HN 0.741 nan 8.190 nan 0.000 0.436 147 A N 1.492 124.474 122.820 0.270 0.000 2.355 147 A HA 0.929 5.273 4.320 0.039 0.000 0.324 147 A C -0.816 177.029 177.584 0.434 0.000 1.117 147 A CA -0.754 51.489 52.037 0.343 0.000 0.785 147 A CB 1.828 20.967 19.000 0.233 0.000 1.254 147 A HN 1.458 nan 8.150 nan 0.000 0.453 148 V N 2.312 122.429 119.914 0.339 0.000 2.540 148 V HA 0.452 4.595 4.120 0.039 0.000 0.302 148 V C -0.877 175.379 176.094 0.271 0.000 1.035 148 V CA -0.482 61.988 62.300 0.283 0.000 0.873 148 V CB 1.482 33.449 31.823 0.240 0.000 0.992 148 V HN 0.809 nan 8.190 nan 0.000 0.428 149 L N 4.439 125.758 121.223 0.160 0.000 2.296 149 L HA 0.999 5.363 4.340 0.039 0.000 0.286 149 L C 0.244 177.217 176.870 0.172 0.000 1.023 149 L CA 0.931 55.883 54.840 0.188 0.000 0.812 149 L CB 1.155 43.283 42.059 0.115 0.000 1.223 149 L HN 0.982 nan 8.230 nan 0.000 0.421 150 G N 2.609 111.529 108.800 0.200 0.000 2.340 150 G HA2 0.349 4.333 3.960 0.039 0.000 0.527 150 G HA3 0.349 4.333 3.960 0.039 0.000 0.527 150 G C -0.280 174.586 174.900 -0.055 0.000 1.381 150 G CA -0.356 44.825 45.100 0.134 0.000 1.001 150 G HN 0.958 nan 8.290 nan 0.000 0.626 151 G N -0.817 107.767 108.800 -0.360 0.000 3.979 151 G HA2 0.681 4.664 3.960 0.039 0.000 0.287 151 G HA3 0.681 4.664 3.960 0.039 0.000 0.287 151 G C 0.606 175.441 174.900 -0.109 0.000 1.011 151 G CA 1.176 45.875 45.100 -0.668 0.000 0.818 151 G HN 1.408 nan 8.290 nan 0.000 0.470 152 G N -0.480 108.316 108.800 -0.006 0.000 2.568 152 G HA2 0.384 4.368 3.960 0.039 0.000 0.293 152 G HA3 0.384 4.368 3.960 0.039 0.000 0.293 152 G C 0.397 175.322 174.900 0.041 0.000 1.347 152 G CA -0.210 44.916 45.100 0.044 0.000 1.039 152 G HN -0.063 nan 8.290 nan 0.000 0.523 153 D N -0.507 119.906 120.400 0.022 0.000 2.123 153 D HA -0.126 4.538 4.640 0.039 0.000 0.196 153 D C 2.563 178.814 176.300 -0.082 0.000 0.992 153 D CA 1.832 55.823 54.000 -0.016 0.000 0.833 153 D CB -0.121 40.670 40.800 -0.014 0.000 0.954 153 D HN 0.321 nan 8.370 nan 0.000 0.455 154 T N 1.005 115.494 114.554 -0.109 0.000 2.701 154 T HA -0.100 4.273 4.350 0.039 0.000 0.263 154 T C 2.097 176.586 174.700 -0.352 0.000 1.040 154 T CA 1.528 63.475 62.100 -0.255 0.000 1.147 154 T CB -0.310 68.424 68.868 -0.223 0.000 0.865 154 T HN 0.190 nan 8.240 nan 0.000 0.426 155 A N 1.043 123.793 122.820 -0.118 0.000 1.883 155 A HA -0.095 4.249 4.320 0.039 0.000 0.217 155 A C 2.587 180.138 177.584 -0.055 0.000 1.186 155 A CA 1.757 53.801 52.037 0.012 0.000 0.624 155 A CB -1.062 18.035 19.000 0.162 0.000 0.822 155 A HN 0.369 nan 8.150 nan 0.000 0.444 156 V N -0.172 119.713 119.914 -0.048 0.000 2.379 156 V HA -0.210 3.934 4.120 0.039 0.000 0.245 156 V C 2.330 178.372 176.094 -0.087 0.000 1.044 156 V CA 2.010 64.268 62.300 -0.071 0.000 1.036 156 V CB -0.918 30.869 31.823 -0.061 0.000 0.664 156 V HN 0.612 nan 8.190 nan 0.000 0.453 157 E N -0.019 120.116 120.200 -0.108 0.000 2.077 157 E HA -0.216 4.158 4.350 0.039 0.000 0.193 157 E C 2.280 178.801 176.600 -0.132 0.000 0.989 157 E CA 1.276 57.611 56.400 -0.107 0.000 0.800 157 E CB -0.089 29.532 29.700 -0.133 0.000 0.746 157 E HN 0.545 nan 8.360 nan 0.000 0.452 158 E N 0.328 120.375 120.200 -0.256 0.000 2.152 158 E HA -0.086 4.288 4.350 0.039 0.000 0.192 158 E C 1.972 178.526 176.600 -0.076 0.000 0.983 158 E CA 0.777 57.025 56.400 -0.253 0.000 0.818 158 E CB -0.213 29.073 29.700 -0.690 0.000 0.758 158 E HN 0.232 nan 8.360 nan 0.000 0.467 159 A N 1.303 124.079 122.820 -0.074 0.000 1.908 159 A HA -0.166 4.177 4.320 0.039 0.000 0.218 159 A C 2.336 179.881 177.584 -0.064 0.000 1.181 159 A CA 1.214 53.215 52.037 -0.061 0.000 0.627 159 A CB -0.677 18.266 19.000 -0.096 0.000 0.818 159 A HN 0.186 nan 8.150 nan 0.000 0.445 160 I N -2.013 118.530 120.570 -0.044 0.000 2.226 160 I HA -0.261 3.933 4.170 0.039 0.000 0.245 160 I C 2.473 178.576 176.117 -0.023 0.000 1.100 160 I CA 1.785 63.067 61.300 -0.030 0.000 1.374 160 I CB -0.428 37.568 38.000 -0.006 0.000 1.057 160 I HN 0.567 nan 8.210 nan 0.000 0.413 161 Y N 1.641 121.872 120.300 -0.116 0.000 2.128 161 Y HA -0.239 4.335 4.550 0.040 0.000 0.284 161 Y C 2.232 178.067 175.900 -0.108 0.000 1.154 161 Y CA 1.682 59.716 58.100 -0.110 0.000 1.149 161 Y CB -0.344 38.037 38.460 -0.132 0.000 0.976 161 Y HN 0.012 nan 8.280 nan 0.000 0.505 162 L N -0.115 120.984 121.223 -0.206 0.000 2.201 162 L HA -0.119 4.244 4.340 0.039 0.000 0.212 162 L C 2.668 179.391 176.870 -0.245 0.000 1.105 162 L CA 0.897 55.557 54.840 -0.301 0.000 0.775 162 L CB -0.760 41.173 42.059 -0.209 0.000 0.913 162 L HN 0.359 nan 8.230 nan 0.000 0.440 163 A N -0.467 122.245 122.820 -0.181 0.000 2.121 163 A HA -0.202 4.142 4.320 0.039 0.000 0.218 163 A C 2.027 179.518 177.584 -0.154 0.000 1.154 163 A CA 1.399 53.349 52.037 -0.145 0.000 0.679 163 A CB -0.665 18.270 19.000 -0.109 0.000 0.795 163 A HN 0.523 nan 8.150 nan 0.000 0.458 164 N N -0.769 117.808 118.700 -0.205 0.000 2.412 164 N HA 0.090 4.854 4.740 0.039 0.000 0.184 164 N C 1.160 176.555 175.510 -0.192 0.000 1.101 164 N CA 0.527 53.467 53.050 -0.184 0.000 0.881 164 N CB 0.075 38.450 38.487 -0.186 0.000 0.969 164 N HN 0.539 nan 8.380 nan 0.000 0.459 165 I N -0.409 120.020 120.570 -0.235 0.000 3.812 165 I HA 0.108 4.302 4.170 0.039 0.000 0.292 165 I C 0.537 176.556 176.117 -0.164 0.000 1.206 165 I CA -0.052 61.126 61.300 -0.204 0.000 1.370 165 I CB 0.465 38.317 38.000 -0.246 0.000 1.328 165 I HN 0.022 nan 8.210 nan 0.000 0.453 166 C N 1.330 120.550 119.300 -0.134 0.000 2.480 166 C HA 0.096 4.579 4.460 0.039 0.000 0.358 166 C C 2.151 177.092 174.990 -0.080 0.000 1.309 166 C CA -0.362 58.610 59.018 -0.075 0.000 2.465 166 C CB 1.269 28.985 27.740 -0.041 0.000 2.379 166 C HN 0.374 nan 8.230 nan 0.000 0.642 167 K N 0.426 120.793 120.400 -0.056 0.000 2.103 167 K HA -0.021 4.322 4.320 0.039 0.000 0.204 167 K C 0.514 177.063 176.600 -0.086 0.000 1.052 167 K CA 1.461 57.712 56.287 -0.060 0.000 0.945 167 K CB 0.065 32.544 32.500 -0.035 0.000 0.722 167 K HN 0.673 nan 8.250 nan 0.000 0.443 168 K N -0.270 120.067 120.400 -0.105 0.000 2.578 168 K HA 0.232 4.576 4.320 0.039 0.000 0.269 168 K C -2.007 174.466 176.600 -0.212 0.000 0.941 168 K CA -0.773 55.398 56.287 -0.194 0.000 0.847 168 K CB 2.290 34.630 32.500 -0.266 0.000 1.397 168 K HN -0.146 nan 8.250 nan 0.000 0.422 169 V N 3.856 123.611 119.914 -0.265 0.000 2.444 169 V HA 0.393 4.537 4.120 0.039 0.000 0.294 169 V C -1.329 174.595 176.094 -0.284 0.000 1.022 169 V CA -0.750 61.439 62.300 -0.186 0.000 0.850 169 V CB 1.211 32.963 31.823 -0.118 0.000 0.992 169 V HN 0.624 nan 8.190 nan 0.000 0.426 170 Y N 4.855 125.140 120.300 -0.025 0.000 2.383 170 Y HA 0.513 5.087 4.550 0.039 0.000 0.344 170 Y C 0.005 175.878 175.900 -0.044 0.000 0.986 170 Y CA -0.545 57.529 58.100 -0.044 0.000 1.175 170 Y CB 1.365 39.795 38.460 -0.049 0.000 1.152 170 Y HN 0.506 nan 8.280 nan 0.000 0.511 171 L N 6.280 127.496 121.223 -0.012 0.000 2.259 171 L HA 0.506 4.870 4.340 0.039 0.000 0.288 171 L C -0.904 175.994 176.870 0.047 0.000 1.051 171 L CA -0.476 54.319 54.840 -0.074 0.000 0.824 171 L CB -0.157 41.631 42.059 -0.452 0.000 1.206 171 L HN 0.482 nan 8.230 nan 0.000 0.429 172 I N 5.164 125.827 120.570 0.155 0.000 2.336 172 I HA 0.368 4.562 4.170 0.039 0.000 0.292 172 I C -0.810 175.479 176.117 0.287 0.000 0.991 172 I CA -0.612 60.797 61.300 0.182 0.000 1.227 172 I CB 1.210 39.307 38.000 0.162 0.000 1.366 172 I HN 0.642 nan 8.210 nan 0.000 0.466 173 H N 5.340 124.496 119.070 0.143 0.000 2.974 173 H HA 0.350 4.930 4.556 0.039 0.000 0.366 173 H C 0.089 175.445 175.328 0.047 0.000 1.155 173 H CA -1.244 54.828 56.048 0.041 0.000 1.186 173 H CB 1.562 31.216 29.762 -0.179 0.000 1.799 173 H HN 0.569 nan 8.280 nan 0.000 0.541 174 R N 2.419 122.666 120.500 -0.421 0.000 2.323 174 R HA 0.247 4.610 4.340 0.039 0.000 0.198 174 R C -0.305 175.740 176.300 -0.426 0.000 0.988 174 R CA 0.355 56.271 56.100 -0.305 0.000 1.041 174 R CB 0.378 30.583 30.300 -0.159 0.000 0.926 174 R HN 0.308 nan 8.270 nan 0.000 0.476 175 R N -0.066 119.954 120.500 -0.800 0.000 2.837 175 R HA 0.210 4.573 4.340 0.039 0.000 0.271 175 R C -0.483 175.675 176.300 -0.237 0.000 0.993 175 R CA -0.933 54.921 56.100 -0.410 0.000 0.931 175 R CB 1.302 31.406 30.300 -0.326 0.000 1.206 175 R HN -0.099 nan 8.270 nan 0.000 0.474 176 D N 0.507 120.887 120.400 -0.034 0.000 2.264 176 D HA -0.023 4.641 4.640 0.039 0.000 0.208 176 D C 0.743 177.164 176.300 0.202 0.000 0.966 176 D CA 1.033 55.105 54.000 0.120 0.000 0.864 176 D CB 0.050 40.916 40.800 0.109 0.000 0.933 176 D HN 0.606 nan 8.370 nan 0.000 0.499 177 G N -0.523 108.341 108.800 0.107 0.000 2.400 177 G HA2 0.454 4.438 3.960 0.039 0.000 0.301 177 G HA3 0.454 4.438 3.960 0.039 0.000 0.301 177 G C -0.883 174.105 174.900 0.146 0.000 1.154 177 G CA -0.437 44.780 45.100 0.195 0.000 0.852 177 G HN -0.121 nan 8.290 nan 0.000 0.511 178 F N -0.737 119.334 119.950 0.202 0.000 2.538 178 F HA 0.481 5.031 4.527 0.039 0.000 0.325 178 F C 1.451 177.303 175.800 0.086 0.000 1.066 178 F CA -1.139 56.943 58.000 0.137 0.000 0.946 178 F CB 2.592 41.658 39.000 0.110 0.000 1.199 178 F HN 0.561 nan 8.300 nan 0.000 0.473 179 R N 0.194 120.811 120.500 0.195 0.000 2.393 179 R HA 0.284 4.647 4.340 0.039 0.000 0.244 179 R C 0.171 176.542 176.300 0.119 0.000 0.920 179 R CA -0.126 56.055 56.100 0.134 0.000 1.076 179 R CB -0.820 29.537 30.300 0.095 0.000 1.119 179 R HN 0.612 nan 8.270 nan 0.000 0.524 180 C N 0.308 119.695 119.300 0.145 0.000 2.705 180 C HA 0.706 5.190 4.460 0.039 0.000 0.365 180 C C 1.253 176.283 174.990 0.066 0.000 1.353 180 C CA -1.113 57.959 59.018 0.090 0.000 2.339 180 C CB 0.323 28.109 27.740 0.077 0.000 2.576 180 C HN 0.515 nan 8.230 nan 0.000 0.716 181 A N 2.637 125.479 122.820 0.036 0.000 2.565 181 A HA 0.361 4.705 4.320 0.039 0.000 0.237 181 A C -0.806 176.775 177.584 -0.006 0.000 1.053 181 A CA -0.349 51.697 52.037 0.016 0.000 0.755 181 A CB -0.685 18.318 19.000 0.005 0.000 0.980 181 A HN 0.834 nan 8.150 nan 0.000 0.506 182 P HA -0.203 nan 4.420 nan 0.000 0.216 182 P C 1.431 178.676 177.300 -0.093 0.000 1.157 182 P CA 1.132 64.213 63.100 -0.032 0.000 0.880 182 P CB 0.036 31.721 31.700 -0.024 0.000 0.791 183 I N -1.090 119.402 120.570 -0.132 0.000 2.394 183 I HA -0.173 4.021 4.170 0.039 0.000 0.251 183 I C 1.680 177.558 176.117 -0.399 0.000 1.136 183 I CA 1.888 63.018 61.300 -0.283 0.000 1.425 183 I CB -1.116 36.721 38.000 -0.271 0.000 1.079 183 I HN -0.091 nan 8.210 nan 0.000 0.425 184 T N 0.703 115.148 114.554 -0.183 0.000 2.777 184 T HA -0.155 4.219 4.350 0.039 0.000 0.266 184 T C 1.817 176.479 174.700 -0.063 0.000 1.040 184 T CA 1.638 63.690 62.100 -0.081 0.000 1.141 184 T CB -0.444 68.413 68.868 -0.019 0.000 0.868 184 T HN 0.324 nan 8.240 nan 0.000 0.444 185 L N 1.455 122.631 121.223 -0.078 0.000 2.046 185 L HA -0.031 4.333 4.340 0.039 0.000 0.208 185 L C 2.436 179.257 176.870 -0.081 0.000 1.077 185 L CA 1.923 56.709 54.840 -0.089 0.000 0.747 185 L CB -0.637 41.372 42.059 -0.083 0.000 0.896 185 L HN 0.278 nan 8.230 nan 0.000 0.432 186 E N -1.345 118.786 120.200 -0.114 0.000 2.058 186 E HA -0.286 4.088 4.350 0.039 0.000 0.194 186 E C 2.105 178.699 176.600 -0.011 0.000 0.997 186 E CA 1.702 58.041 56.400 -0.102 0.000 0.801 186 E CB -0.273 29.339 29.700 -0.147 0.000 0.746 186 E HN 0.741 nan 8.360 nan 0.000 0.450 187 H N -0.699 118.359 119.070 -0.021 0.000 2.319 187 H HA -0.118 4.462 4.556 0.039 0.000 0.299 187 H C 2.078 177.407 175.328 0.002 0.000 1.092 187 H CA 0.878 56.918 56.048 -0.013 0.000 1.302 187 H CB -0.002 29.751 29.762 -0.014 0.000 1.373 187 H HN 0.307 nan 8.280 nan 0.000 0.497 188 A N 1.215 124.124 122.820 0.149 0.000 1.898 188 A HA -0.128 4.215 4.320 0.039 0.000 0.216 188 A C 2.100 179.829 177.584 0.242 0.000 1.181 188 A CA 1.082 53.219 52.037 0.166 0.000 0.620 188 A CB -0.085 19.005 19.000 0.151 0.000 0.819 188 A HN 0.169 nan 8.150 nan 0.000 0.442 189 K N 0.242 120.691 120.400 0.082 0.000 2.280 189 K HA -0.035 4.308 4.320 0.039 0.000 0.202 189 K C 0.388 176.960 176.600 -0.046 0.000 1.047 189 K CA 0.782 56.984 56.287 -0.143 0.000 0.942 189 K CB -0.198 32.123 32.500 -0.297 0.000 0.739 189 K HN 0.470 nan 8.250 nan 0.000 0.457 190 N N 1.229 119.937 118.700 0.014 0.000 2.238 190 N HA -0.033 4.730 4.740 0.039 0.000 0.222 190 N C -0.311 175.214 175.510 0.025 0.000 1.133 190 N CA -0.023 53.036 53.050 0.015 0.000 0.854 190 N CB 0.351 38.851 38.487 0.023 0.000 1.041 190 N HN 0.078 nan 8.380 nan 0.000 0.510 191 N N 1.530 120.256 118.700 0.043 0.000 2.437 191 N HA 0.081 4.844 4.740 0.039 0.000 0.259 191 N C 0.079 175.599 175.510 0.016 0.000 0.983 191 N CA -0.156 52.907 53.050 0.021 0.000 0.937 191 N CB 1.160 39.661 38.487 0.023 0.000 1.122 191 N HN -0.099 nan 8.380 nan 0.000 0.499 192 D N 2.639 123.035 120.400 -0.007 0.000 2.310 192 D HA -0.066 4.598 4.640 0.039 0.000 0.212 192 D C 0.600 176.880 176.300 -0.032 0.000 0.965 192 D CA 1.161 55.153 54.000 -0.013 0.000 0.879 192 D CB 0.447 41.235 40.800 -0.020 0.000 0.921 192 D HN 0.579 nan 8.370 nan 0.000 0.510 193 K N -0.156 120.216 120.400 -0.047 0.000 2.404 193 K HA 0.223 4.566 4.320 0.039 0.000 0.194 193 K C 0.352 176.886 176.600 -0.110 0.000 1.023 193 K CA 0.052 56.290 56.287 -0.083 0.000 1.094 193 K CB 1.022 33.470 32.500 -0.087 0.000 0.841 193 K HN 0.102 nan 8.250 nan 0.000 0.523 194 I N 1.327 121.860 120.570 -0.062 0.000 2.378 194 I HA 0.165 4.359 4.170 0.039 0.000 0.291 194 I C -0.406 175.716 176.117 0.007 0.000 0.992 194 I CA -0.674 60.585 61.300 -0.069 0.000 1.154 194 I CB 1.618 39.599 38.000 -0.032 0.000 1.315 194 I HN 0.007 nan 8.210 nan 0.000 0.448 195 E N 6.263 126.417 120.200 -0.076 0.000 2.129 195 E HA 0.373 4.747 4.350 0.039 0.000 0.268 195 E C -1.376 175.306 176.600 0.137 0.000 0.900 195 E CA -0.730 55.701 56.400 0.053 0.000 0.755 195 E CB 1.003 30.672 29.700 -0.052 0.000 1.117 195 E HN 0.294 nan 8.360 nan 0.000 0.410 196 F N 4.366 124.352 119.950 0.061 0.000 2.467 196 F HA 0.219 4.770 4.527 0.040 0.000 0.362 196 F C 0.151 176.018 175.800 0.111 0.000 1.090 196 F CA -0.269 57.805 58.000 0.123 0.000 1.202 196 F CB 0.604 39.688 39.000 0.141 0.000 1.113 196 F HN 0.386 nan 8.300 nan 0.000 0.541 197 L N 4.592 125.924 121.223 0.182 0.000 2.356 197 L HA 0.427 4.790 4.340 0.039 0.000 0.264 197 L C -0.206 176.778 176.870 0.191 0.000 1.029 197 L CA -0.446 54.347 54.840 -0.078 0.000 0.897 197 L CB 0.659 42.399 42.059 -0.531 0.000 1.256 197 L HN 0.679 nan 8.230 nan 0.000 0.444 198 T N -0.272 114.553 114.554 0.451 0.000 2.909 198 T HA 0.643 5.017 4.350 0.039 0.000 0.299 198 T C -2.975 171.959 174.700 0.391 0.000 1.073 198 T CA -2.133 60.241 62.100 0.457 0.000 0.999 198 T CB 2.462 71.555 68.868 0.375 0.000 1.098 198 T HN 0.103 nan 8.240 nan 0.000 0.477 199 P HA 0.447 nan 4.420 nan 0.000 0.292 199 P C -1.676 175.647 177.300 0.038 0.000 1.326 199 P CA -0.360 62.785 63.100 0.074 0.000 0.787 199 P CB 0.028 31.702 31.700 -0.044 0.000 0.903 200 Y N 1.309 121.604 120.300 -0.009 0.000 2.545 200 Y HA 0.482 5.056 4.550 0.039 0.000 0.348 200 Y C 0.436 176.339 175.900 0.005 0.000 1.002 200 Y CA -0.983 57.121 58.100 0.007 0.000 1.039 200 Y CB 2.385 40.865 38.460 0.034 0.000 1.271 200 Y HN 0.231 nan 8.280 nan 0.000 0.467 201 V N -0.414 119.596 119.914 0.160 0.000 2.769 201 V HA 0.776 4.919 4.120 0.039 0.000 0.312 201 V C -0.921 175.242 176.094 0.116 0.000 1.061 201 V CA -1.087 61.283 62.300 0.116 0.000 0.931 201 V CB 1.447 33.305 31.823 0.057 0.000 1.010 201 V HN 0.467 nan 8.190 nan 0.000 0.433 202 V N 3.630 123.608 119.914 0.106 0.000 2.406 202 V HA 0.346 4.490 4.120 0.039 0.000 0.272 202 V C 1.009 177.131 176.094 0.047 0.000 1.043 202 V CA 0.074 62.404 62.300 0.050 0.000 0.915 202 V CB 0.678 32.525 31.823 0.040 0.000 0.988 202 V HN 1.079 nan 8.190 nan 0.000 0.466 203 E N 3.142 123.352 120.200 0.016 0.000 2.276 203 E HA 0.120 4.493 4.350 0.039 0.000 0.193 203 E C 0.511 177.122 176.600 0.018 0.000 0.983 203 E CA 0.325 56.737 56.400 0.020 0.000 0.861 203 E CB 0.956 30.662 29.700 0.009 0.000 0.817 203 E HN 0.778 nan 8.360 nan 0.000 0.485 204 E N 0.381 120.577 120.200 -0.006 0.000 2.363 204 E HA 0.294 4.667 4.350 0.039 0.000 0.281 204 E C -1.633 174.942 176.600 -0.041 0.000 0.953 204 E CA -0.393 56.009 56.400 0.004 0.000 0.778 204 E CB 1.614 31.317 29.700 0.006 0.000 1.220 204 E HN -0.082 nan 8.360 nan 0.000 0.431 205 I N 3.674 124.251 120.570 0.012 0.000 2.312 205 I HA 0.351 4.545 4.170 0.039 0.000 0.290 205 I C -0.039 176.073 176.117 -0.009 0.000 1.008 205 I CA -0.419 60.859 61.300 -0.036 0.000 1.226 205 I CB 1.278 39.338 38.000 0.100 0.000 1.371 205 I HN 0.258 nan 8.210 nan 0.000 0.468 206 K N 4.598 124.911 120.400 -0.145 0.000 2.208 206 K HA 0.868 5.212 4.320 0.039 0.000 0.247 206 K C -0.243 176.120 176.600 -0.395 0.000 0.953 206 K CA -0.497 55.709 56.287 -0.135 0.000 0.837 206 K CB 2.016 34.462 32.500 -0.090 0.000 1.131 206 K HN 0.775 nan 8.250 nan 0.000 0.431 207 G N 1.360 109.959 108.800 -0.334 0.000 2.578 207 G HA2 0.365 4.349 3.960 0.039 0.000 0.302 207 G HA3 0.365 4.349 3.960 0.039 0.000 0.302 207 G C -1.750 173.151 174.900 0.001 0.000 1.243 207 G CA -0.328 44.530 45.100 -0.403 0.000 0.843 207 G HN 0.723 nan 8.290 nan 0.000 0.486 208 D N -2.730 117.714 120.400 0.073 0.000 3.057 208 D HA 0.588 5.252 4.640 0.039 0.000 0.328 208 D C 1.355 177.754 176.300 0.165 0.000 1.317 208 D CA 0.449 54.528 54.000 0.131 0.000 0.973 208 D CB 0.558 41.388 40.800 0.049 0.000 1.424 208 D HN 0.998 nan 8.370 nan 0.000 0.569 209 A N -0.204 122.673 122.820 0.096 0.000 2.024 209 A HA -0.072 4.271 4.320 0.039 0.000 0.220 209 A C 1.941 179.566 177.584 0.069 0.000 1.164 209 A CA 2.632 54.715 52.037 0.077 0.000 0.643 209 A CB -1.186 17.840 19.000 0.044 0.000 0.806 209 A HN 0.687 nan 8.150 nan 0.000 0.451 210 S N -1.885 113.845 115.700 0.051 0.000 2.522 210 S HA 0.415 4.909 4.470 0.039 0.000 0.227 210 S C 1.113 175.732 174.600 0.031 0.000 0.986 210 S CA 1.099 59.315 58.200 0.027 0.000 0.929 210 S CB -0.512 62.694 63.200 0.009 0.000 0.769 210 S HN 2.043 nan 8.310 nan 0.000 0.529 211 G N 0.128 108.971 108.800 0.070 0.000 2.342 211 G HA2 -0.024 3.959 3.960 0.039 0.000 0.220 211 G HA3 -0.024 3.959 3.960 0.039 0.000 0.220 211 G C -0.723 174.064 174.900 -0.189 0.000 1.243 211 G CA -0.580 44.559 45.100 0.064 0.000 1.083 211 G HN 0.698 nan 8.290 nan 0.000 0.500 212 V N 1.403 121.144 119.914 -0.289 0.000 2.694 212 V HA 0.387 4.531 4.120 0.039 0.000 0.306 212 V C 1.672 177.606 176.094 -0.266 0.000 1.054 212 V CA 1.665 63.693 62.300 -0.455 0.000 1.161 212 V CB 1.201 32.856 31.823 -0.281 0.000 0.916 212 V HN 1.744 nan 8.190 nan 0.000 0.490 213 S N 1.090 116.623 115.700 -0.279 0.000 2.663 213 S HA 0.287 4.781 4.470 0.039 0.000 0.247 213 S C 0.402 174.906 174.600 -0.161 0.000 1.074 213 S CA 0.307 58.408 58.200 -0.165 0.000 0.955 213 S CB 0.593 63.720 63.200 -0.122 0.000 0.901 213 S HN 1.101 nan 8.310 nan 0.000 0.505 214 S N 0.419 115.997 115.700 -0.203 0.000 2.611 214 S HA 0.734 5.227 4.470 0.039 0.000 0.268 214 S C -1.664 172.793 174.600 -0.238 0.000 1.156 214 S CA -1.062 57.020 58.200 -0.196 0.000 0.817 214 S CB 0.887 64.000 63.200 -0.145 0.000 1.122 214 S HN 0.311 nan 8.310 nan 0.000 0.466 215 L N 1.424 122.493 121.223 -0.258 0.000 2.354 215 L HA 0.728 5.091 4.340 0.039 0.000 0.269 215 L C -0.115 176.643 176.870 -0.186 0.000 1.005 215 L CA -0.874 53.796 54.840 -0.283 0.000 0.819 215 L CB 2.145 43.946 42.059 -0.430 0.000 1.311 215 L HN 0.813 nan 8.230 nan 0.000 0.423 216 S N 3.470 119.089 115.700 -0.135 0.000 2.438 216 S HA 0.669 5.163 4.470 0.039 0.000 0.293 216 S C -0.543 174.022 174.600 -0.058 0.000 1.141 216 S CA -0.638 57.516 58.200 -0.078 0.000 1.080 216 S CB 0.186 63.358 63.200 -0.046 0.000 0.978 216 S HN 0.480 nan 8.310 nan 0.000 0.479 217 I N 1.991 122.549 120.570 -0.021 0.000 2.646 217 I HA 0.698 4.891 4.170 0.039 0.000 0.299 217 I C -0.904 175.282 176.117 0.115 0.000 1.036 217 I CA -0.999 60.337 61.300 0.061 0.000 1.074 217 I CB 2.017 40.059 38.000 0.069 0.000 1.258 217 I HN 0.509 nan 8.210 nan 0.000 0.430 218 K N 4.172 124.644 120.400 0.120 0.000 2.426 218 K HA 0.326 4.669 4.320 0.039 0.000 0.254 218 K C -1.181 175.299 176.600 -0.200 0.000 0.936 218 K CA -0.567 55.716 56.287 -0.006 0.000 0.801 218 K CB 1.698 34.183 32.500 -0.025 0.000 1.139 218 K HN 0.873 nan 8.250 nan 0.000 0.424 219 N N 2.275 120.682 118.700 -0.488 0.000 2.420 219 N HA -0.024 4.740 4.740 0.039 0.000 0.262 219 N C 0.755 176.035 175.510 -0.383 0.000 1.144 219 N CA -0.135 52.391 53.050 -0.874 0.000 0.952 219 N CB 0.851 38.849 38.487 -0.815 0.000 1.081 219 N HN 0.637 nan 8.380 nan 0.000 0.480 220 T N 0.455 114.834 114.554 -0.292 0.000 3.081 220 T HA 0.105 4.479 4.350 0.039 0.000 0.255 220 T C 1.555 176.182 174.700 -0.122 0.000 1.113 220 T CA 0.350 62.357 62.100 -0.154 0.000 1.082 220 T CB 0.110 68.915 68.868 -0.105 0.000 0.939 220 T HN 0.459 nan 8.240 nan 0.000 0.506 221 A N 2.331 125.067 122.820 -0.139 0.000 1.898 221 A HA 0.075 4.418 4.320 0.039 0.000 0.214 221 A C 2.570 180.104 177.584 -0.082 0.000 1.183 221 A CA 1.649 53.631 52.037 -0.091 0.000 0.622 221 A CB -0.880 18.075 19.000 -0.075 0.000 0.824 221 A HN 0.652 nan 8.150 nan 0.000 0.444 222 T N -5.335 109.154 114.554 -0.108 0.000 3.001 222 T HA 0.122 4.495 4.350 0.039 0.000 0.251 222 T C 0.657 175.311 174.700 -0.076 0.000 1.040 222 T CA 0.614 62.666 62.100 -0.080 0.000 0.985 222 T CB -0.078 68.745 68.868 -0.076 0.000 1.011 222 T HN 0.380 nan 8.240 nan 0.000 0.509 223 N N 1.156 119.797 118.700 -0.098 0.000 2.863 223 N HA -0.140 4.623 4.740 0.039 0.000 0.245 223 N C -0.802 174.666 175.510 -0.070 0.000 1.001 223 N CA 1.031 54.033 53.050 -0.079 0.000 0.901 223 N CB -1.484 36.972 38.487 -0.052 0.000 1.124 223 N HN 0.729 nan 8.380 nan 0.000 0.582 224 E N 1.129 121.280 120.200 -0.082 0.000 2.324 224 E HA 0.185 4.559 4.350 0.039 0.000 0.271 224 E C 0.119 176.695 176.600 -0.041 0.000 1.028 224 E CA 0.266 56.636 56.400 -0.050 0.000 0.890 224 E CB 0.863 30.542 29.700 -0.036 0.000 1.004 224 E HN 0.102 nan 8.360 nan 0.000 0.431 225 K N 3.478 123.869 120.400 -0.014 0.000 2.164 225 K HA 0.518 4.862 4.320 0.039 0.000 0.258 225 K C -0.110 176.500 176.600 0.017 0.000 0.951 225 K CA -0.752 55.537 56.287 0.004 0.000 0.844 225 K CB 1.644 34.140 32.500 -0.005 0.000 1.099 225 K HN 0.551 nan 8.250 nan 0.000 0.435 226 R N 0.107 120.623 120.500 0.027 0.000 2.716 226 R HA 0.284 4.648 4.340 0.039 0.000 0.271 226 R C -1.369 174.914 176.300 -0.028 0.000 1.028 226 R CA -1.051 55.052 56.100 0.005 0.000 0.883 226 R CB 1.214 31.526 30.300 0.019 0.000 1.250 226 R HN 0.582 nan 8.270 nan 0.000 0.465 227 E N 1.369 121.538 120.200 -0.051 0.000 2.283 227 E HA 0.284 4.657 4.350 0.039 0.000 0.278 227 E C -1.374 175.147 176.600 -0.131 0.000 1.027 227 E CA -0.818 55.530 56.400 -0.087 0.000 0.843 227 E CB 1.184 30.840 29.700 -0.074 0.000 1.062 227 E HN 0.414 nan 8.360 nan 0.000 0.401 228 L N 5.671 126.780 121.223 -0.190 0.000 2.319 228 L HA 0.302 4.666 4.340 0.039 0.000 0.281 228 L C -1.392 175.330 176.870 -0.246 0.000 1.005 228 L CA -0.723 53.948 54.840 -0.282 0.000 0.828 228 L CB 1.685 43.502 42.059 -0.404 0.000 1.227 228 L HN 0.355 nan 8.230 nan 0.000 0.415 229 V N 6.428 126.226 119.914 -0.193 0.000 2.353 229 V HA 0.519 4.663 4.120 0.039 0.000 0.264 229 V C -0.233 175.799 176.094 -0.104 0.000 1.049 229 V CA -0.224 61.998 62.300 -0.130 0.000 0.896 229 V CB 0.959 32.735 31.823 -0.077 0.000 1.025 229 V HN 0.605 nan 8.190 nan 0.000 0.475 230 V N 3.959 123.804 119.914 -0.114 0.000 2.888 230 V HA 0.616 4.759 4.120 0.039 0.000 0.309 230 V C -2.229 173.816 176.094 -0.081 0.000 1.114 230 V CA -1.624 60.638 62.300 -0.064 0.000 0.940 230 V CB 2.347 34.135 31.823 -0.059 0.000 1.021 230 V HN 0.457 nan 8.190 nan 0.000 0.426 231 P HA 0.251 nan 4.420 nan 0.000 0.240 231 P C 0.603 177.846 177.300 -0.095 0.000 1.190 231 P CA 0.853 63.954 63.100 0.001 0.000 0.781 231 P CB 0.708 32.504 31.700 0.160 0.000 0.931 232 G N -0.026 108.566 108.800 -0.346 0.000 2.617 232 G HA2 0.501 4.485 3.960 0.039 0.000 0.306 232 G HA3 0.501 4.485 3.960 0.039 0.000 0.306 232 G C -2.188 172.548 174.900 -0.274 0.000 1.360 232 G CA -0.236 44.443 45.100 -0.703 0.000 0.983 232 G HN -0.037 nan 8.290 nan 0.000 0.496 233 F N 2.620 122.259 119.950 -0.520 0.000 2.579 233 F HA 0.702 5.253 4.527 0.040 0.000 0.325 233 F C -1.748 173.743 175.800 -0.516 0.000 1.162 233 F CA -2.567 55.237 58.000 -0.327 0.000 0.946 233 F CB 1.320 40.180 39.000 -0.234 0.000 1.211 233 F HN 0.308 nan 8.300 nan 0.000 0.447 234 F N 6.833 126.544 119.950 -0.398 0.000 2.427 234 F HA 0.547 5.097 4.527 0.039 0.000 0.346 234 F C -0.003 175.217 175.800 -0.967 0.000 1.120 234 F CA -0.625 56.998 58.000 -0.628 0.000 1.033 234 F CB 1.323 40.160 39.000 -0.271 0.000 1.126 234 F HN 0.202 nan 8.300 nan 0.000 0.462 235 I N 4.549 124.510 120.570 -1.015 0.000 2.362 235 I HA 0.286 4.479 4.170 0.039 0.000 0.289 235 I C -1.138 174.513 176.117 -0.776 0.000 0.994 235 I CA -0.483 60.349 61.300 -0.780 0.000 1.158 235 I CB 1.013 38.683 38.000 -0.550 0.000 1.315 235 I HN 0.435 nan 8.210 nan 0.000 0.451 236 F N 6.101 126.039 119.950 -0.020 0.000 2.660 236 F HA 0.196 4.746 4.527 0.039 0.000 0.352 236 F C 0.590 176.413 175.800 0.039 0.000 1.257 236 F CA -0.639 57.374 58.000 0.023 0.000 1.200 236 F CB 0.992 39.998 39.000 0.011 0.000 1.473 236 F HN 0.238 nan 8.300 nan 0.000 0.561 237 V N -0.576 119.439 119.914 0.167 0.000 3.121 237 V HA 0.891 5.034 4.120 0.039 0.000 0.344 237 V C 0.562 176.737 176.094 0.136 0.000 1.390 237 V CA 0.157 62.539 62.300 0.136 0.000 1.177 237 V CB -0.000 31.885 31.823 0.103 0.000 1.163 237 V HN 0.758 nan 8.190 nan 0.000 0.484 238 G N -0.486 108.417 108.800 0.172 0.000 2.357 238 G HA2 0.269 4.252 3.960 0.039 0.000 0.643 238 G HA3 0.269 4.252 3.960 0.039 0.000 0.643 238 G C -1.704 173.337 174.900 0.236 0.000 1.358 238 G CA -0.207 44.993 45.100 0.168 0.000 0.986 238 G HN 1.117 nan 8.290 nan 0.000 0.620 239 Y N 0.561 120.891 120.300 0.050 0.000 2.480 239 Y HA 0.580 5.153 4.550 0.039 0.000 0.329 239 Y C -1.700 174.213 175.900 0.022 0.000 1.127 239 Y CA -0.896 57.227 58.100 0.038 0.000 1.037 239 Y CB 2.177 40.652 38.460 0.025 0.000 1.320 239 Y HN 0.613 nan 8.280 nan 0.000 0.446 240 D N 4.921 124.978 120.400 -0.572 0.000 2.757 240 D HA 0.385 5.048 4.640 0.039 0.000 0.249 240 D C -0.666 175.274 176.300 -0.599 0.000 1.168 240 D CA -0.357 53.414 54.000 -0.382 0.000 0.870 240 D CB 2.583 43.264 40.800 -0.197 0.000 1.411 240 D HN 0.513 nan 8.370 nan 0.000 0.525 241 V N 0.644 120.392 119.914 -0.277 0.000 2.811 241 V HA 0.282 4.426 4.120 0.039 0.000 0.302 241 V C 0.375 176.399 176.094 -0.116 0.000 1.063 241 V CA -0.506 61.706 62.300 -0.146 0.000 1.088 241 V CB 0.637 32.481 31.823 0.035 0.000 0.982 241 V HN 0.321 nan 8.190 nan 0.000 0.485 242 N N 4.039 122.687 118.700 -0.087 0.000 2.968 242 N HA 0.148 4.911 4.740 0.039 0.000 0.271 242 N C 0.386 175.874 175.510 -0.037 0.000 1.174 242 N CA 0.077 53.089 53.050 -0.064 0.000 1.096 242 N CB -0.124 38.332 38.487 -0.053 0.000 1.403 242 N HN 0.944 nan 8.380 nan 0.000 0.522 243 N N -0.287 118.393 118.700 -0.033 0.000 2.214 243 N HA 0.076 4.840 4.740 0.039 0.000 0.214 243 N C 1.087 176.582 175.510 -0.024 0.000 1.132 243 N CA -0.352 52.684 53.050 -0.024 0.000 0.856 243 N CB 0.055 38.533 38.487 -0.016 0.000 1.020 243 N HN 0.142 nan 8.380 nan 0.000 0.509 244 A N 0.884 123.688 122.820 -0.026 0.000 1.948 244 A HA -0.152 4.191 4.320 0.039 0.000 0.220 244 A C 2.156 179.728 177.584 -0.020 0.000 1.177 244 A CA 2.182 54.206 52.037 -0.021 0.000 0.636 244 A CB -0.995 17.992 19.000 -0.021 0.000 0.815 244 A HN 0.387 nan 8.150 nan 0.000 0.449 245 V N -2.118 117.781 119.914 -0.025 0.000 2.913 245 V HA -0.109 4.035 4.120 0.039 0.000 0.260 245 V C 1.950 178.029 176.094 -0.025 0.000 1.098 245 V CA 1.752 64.035 62.300 -0.028 0.000 1.121 245 V CB -0.943 30.854 31.823 -0.044 0.000 0.714 245 V HN 0.477 nan 8.190 nan 0.000 0.487 246 L N -0.195 121.014 121.223 -0.023 0.000 2.395 246 L HA 0.115 4.479 4.340 0.039 0.000 0.218 246 L C 1.573 178.436 176.870 -0.012 0.000 1.130 246 L CA 0.725 55.554 54.840 -0.019 0.000 0.826 246 L CB -0.341 41.705 42.059 -0.022 0.000 0.941 246 L HN 0.284 nan 8.230 nan 0.000 0.451 247 K N 1.315 121.708 120.400 -0.012 0.000 2.349 247 K HA 0.093 4.437 4.320 0.039 0.000 0.288 247 K C 0.002 176.599 176.600 -0.006 0.000 1.058 247 K CA -0.404 55.878 56.287 -0.009 0.000 0.953 247 K CB 0.671 33.165 32.500 -0.010 0.000 0.997 247 K HN -0.038 nan 8.250 nan 0.000 0.477 248 Q N 2.191 121.987 119.800 -0.006 0.000 2.237 248 Q HA -0.001 4.362 4.340 0.039 0.000 0.219 248 Q C 0.704 176.701 176.000 -0.004 0.000 0.999 248 Q CA -0.027 55.774 55.803 -0.004 0.000 0.959 248 Q CB 0.952 29.686 28.738 -0.007 0.000 1.173 248 Q HN 0.762 nan 8.270 nan 0.000 0.527 249 E N 0.670 120.868 120.200 -0.003 0.000 2.118 249 E HA -0.217 4.156 4.350 0.039 0.000 0.195 249 E C 0.399 176.996 176.600 -0.005 0.000 0.992 249 E CA 1.516 57.915 56.400 -0.003 0.000 0.804 249 E CB 0.208 29.906 29.700 -0.003 0.000 0.741 249 E HN 0.581 nan 8.360 nan 0.000 0.458 250 D N -0.769 119.627 120.400 -0.007 0.000 2.325 250 D HA -0.057 4.607 4.640 0.039 0.000 0.234 250 D C -0.029 176.266 176.300 -0.008 0.000 1.122 250 D CA 0.038 54.034 54.000 -0.008 0.000 0.850 250 D CB -0.168 40.626 40.800 -0.010 0.000 0.921 250 D HN 0.086 nan 8.370 nan 0.000 0.513 251 N N -0.538 118.157 118.700 -0.008 0.000 2.863 251 N HA -0.195 4.569 4.740 0.039 0.000 0.245 251 N C -0.168 175.336 175.510 -0.010 0.000 1.001 251 N CA 1.168 54.213 53.050 -0.008 0.000 0.901 251 N CB -1.838 36.644 38.487 -0.008 0.000 1.124 251 N HN 0.603 nan 8.380 nan 0.000 0.582 252 S N -0.508 115.185 115.700 -0.011 0.000 2.624 252 S HA 0.546 5.039 4.470 0.039 0.000 0.263 252 S C 0.604 175.197 174.600 -0.012 0.000 1.287 252 S CA -0.524 57.669 58.200 -0.013 0.000 0.990 252 S CB 1.360 64.552 63.200 -0.014 0.000 0.950 252 S HN 0.117 nan 8.310 nan 0.000 0.561 253 M N 1.751 121.342 119.600 -0.014 0.000 2.336 253 M HA 0.333 4.836 4.480 0.039 0.000 0.342 253 M C 0.647 176.939 176.300 -0.014 0.000 1.128 253 M CA -0.768 54.523 55.300 -0.015 0.000 1.016 253 M CB 1.382 33.971 32.600 -0.018 0.000 1.665 253 M HN 0.847 nan 8.290 nan 0.000 0.445 254 L N 3.434 124.651 121.223 -0.010 0.000 2.042 254 L HA -0.080 4.283 4.340 0.039 0.000 0.210 254 L C 0.648 177.513 176.870 -0.009 0.000 1.076 254 L CA 1.751 56.591 54.840 -0.001 0.000 0.749 254 L CB 0.070 42.135 42.059 0.011 0.000 0.893 254 L HN 0.917 nan 8.230 nan 0.000 0.432 255 C N -3.441 115.847 119.300 -0.021 0.000 3.285 255 C HA 0.639 5.123 4.460 0.039 0.000 0.320 255 C C -0.089 174.882 174.990 -0.032 0.000 1.411 255 C CA -1.840 57.160 59.018 -0.031 0.000 1.429 255 C CB 0.961 28.673 27.740 -0.047 0.000 1.812 255 C HN 0.202 nan 8.230 nan 0.000 0.454 256 K N 0.460 120.839 120.400 -0.035 0.000 2.412 256 K HA 0.531 4.874 4.320 0.039 0.000 0.281 256 K C -0.645 175.934 176.600 -0.035 0.000 1.027 256 K CA 0.236 56.504 56.287 -0.033 0.000 0.989 256 K CB -0.508 31.974 32.500 -0.031 0.000 0.935 256 K HN 0.865 nan 8.250 nan 0.000 0.475 257 C N 3.672 122.951 119.300 -0.035 0.000 2.848 257 C HA 0.489 4.973 4.460 0.039 0.000 0.317 257 C C -0.347 174.614 174.990 -0.047 0.000 1.260 257 C CA -0.876 58.120 59.018 -0.036 0.000 1.656 257 C CB 1.440 29.163 27.740 -0.027 0.000 2.174 257 C HN 1.041 nan 8.230 nan 0.000 0.479 258 D N 0.062 120.430 120.400 -0.054 0.000 2.440 258 D HA 0.093 4.756 4.640 0.039 0.000 0.269 258 D C 0.989 177.223 176.300 -0.110 0.000 1.249 258 D CA -0.361 53.591 54.000 -0.080 0.000 1.055 258 D CB 0.101 40.843 40.800 -0.097 0.000 1.104 258 D HN 0.804 nan 8.370 nan 0.000 0.561 259 E N -1.217 118.852 120.200 -0.218 0.000 2.265 259 E HA -0.232 4.142 4.350 0.039 0.000 0.196 259 E C 0.905 177.271 176.600 -0.390 0.000 0.996 259 E CA 1.075 57.267 56.400 -0.346 0.000 0.832 259 E CB -0.562 28.831 29.700 -0.512 0.000 0.756 259 E HN 0.520 nan 8.360 nan 0.000 0.491 260 Y N -0.197 120.080 120.300 -0.038 0.000 2.458 260 Y HA 0.364 4.937 4.550 0.039 0.000 0.256 260 Y C 1.678 177.569 175.900 -0.016 0.000 1.159 260 Y CA 0.136 58.226 58.100 -0.017 0.000 1.261 260 Y CB 1.256 39.711 38.460 -0.008 0.000 1.119 260 Y HN 0.233 nan 8.280 nan 0.000 0.524 261 G N -0.428 108.418 108.800 0.077 0.000 2.176 261 G HA2 -0.268 3.715 3.960 0.039 0.000 0.232 261 G HA3 -0.268 3.715 3.960 0.039 0.000 0.232 261 G C 0.228 175.147 174.900 0.033 0.000 0.986 261 G CA 0.125 45.249 45.100 0.039 0.000 0.643 261 G HN 0.204 nan 8.290 nan 0.000 0.522 262 S N 0.443 116.172 115.700 0.048 0.000 2.564 262 S HA 0.513 5.007 4.470 0.039 0.000 0.278 262 S C 0.867 175.456 174.600 -0.019 0.000 1.333 262 S CA -0.210 57.998 58.200 0.014 0.000 1.048 262 S CB 0.962 64.159 63.200 -0.006 0.000 0.900 262 S HN 0.381 nan 8.310 nan 0.000 0.505 263 I N 2.738 123.296 120.570 -0.020 0.000 2.496 263 I HA 0.079 4.272 4.170 0.039 0.000 0.285 263 I C -0.050 176.045 176.117 -0.037 0.000 1.080 263 I CA -0.434 60.849 61.300 -0.028 0.000 1.404 263 I CB 0.532 38.517 38.000 -0.024 0.000 1.403 263 I HN 0.247 nan 8.210 nan 0.000 0.539 264 V N 7.720 127.610 119.914 -0.040 0.000 2.572 264 V HA 0.179 4.322 4.120 0.039 0.000 0.291 264 V C 0.286 176.363 176.094 -0.028 0.000 1.039 264 V CA -0.198 62.080 62.300 -0.037 0.000 1.055 264 V CB 1.065 32.868 31.823 -0.033 0.000 0.969 264 V HN 0.571 nan 8.190 nan 0.000 0.482 265 V N 1.702 121.604 119.914 -0.020 0.000 3.040 265 V HA 0.817 4.961 4.120 0.039 0.000 0.312 265 V C -0.562 175.511 176.094 -0.035 0.000 1.115 265 V CA -1.010 61.283 62.300 -0.012 0.000 0.998 265 V CB 2.136 33.967 31.823 0.013 0.000 1.042 265 V HN 0.784 nan 8.190 nan 0.000 0.433 266 D N 0.834 121.224 120.400 -0.017 0.000 2.511 266 D HA 0.318 4.981 4.640 0.039 0.000 0.276 266 D C 0.602 176.886 176.300 -0.026 0.000 1.220 266 D CA -0.795 53.176 54.000 -0.048 0.000 1.077 266 D CB 0.426 41.241 40.800 0.026 0.000 1.126 266 D HN 0.419 nan 8.370 nan 0.000 0.583 267 F N -0.860 119.123 119.950 0.054 0.000 2.699 267 F HA -0.020 4.530 4.527 0.038 0.000 0.298 267 F C 1.974 177.799 175.800 0.043 0.000 1.154 267 F CA 0.408 58.434 58.000 0.043 0.000 1.457 267 F CB 0.275 39.293 39.000 0.029 0.000 1.106 267 F HN 0.120 nan 8.300 nan 0.000 0.585 268 S N -0.230 115.601 115.700 0.218 0.000 2.577 268 S HA 0.057 4.551 4.470 0.039 0.000 0.219 268 S C 0.919 175.614 174.600 0.159 0.000 0.962 268 S CA 0.035 58.333 58.200 0.164 0.000 0.921 268 S CB 0.076 63.375 63.200 0.165 0.000 0.789 268 S HN 0.280 nan 8.310 nan 0.000 0.497 269 M N 0.228 119.916 119.600 0.148 0.000 2.872 269 M HA -0.166 4.337 4.480 0.039 0.000 0.200 269 M C -0.468 175.970 176.300 0.229 0.000 0.582 269 M CA 0.931 56.319 55.300 0.148 0.000 0.706 269 M CB -2.165 30.507 32.600 0.121 0.000 2.560 269 M HN 0.276 nan 8.290 nan 0.000 0.476 270 K N 1.198 121.720 120.400 0.205 0.000 2.249 270 K HA 0.427 4.770 4.320 0.039 0.000 0.280 270 K C 1.142 177.723 176.600 -0.031 0.000 1.033 270 K CA 0.168 56.520 56.287 0.109 0.000 0.946 270 K CB 1.131 33.697 32.500 0.111 0.000 1.005 270 K HN 0.413 nan 8.250 nan 0.000 0.469 271 T N -1.414 113.048 114.554 -0.154 0.000 2.867 271 T HA 0.049 4.423 4.350 0.039 0.000 0.286 271 T C 1.131 175.761 174.700 -0.116 0.000 1.022 271 T CA -0.679 61.347 62.100 -0.123 0.000 0.933 271 T CB 0.480 69.259 68.868 -0.147 0.000 1.280 271 T HN 0.658 nan 8.240 nan 0.000 0.566 272 N N -0.451 118.199 118.700 -0.083 0.000 2.461 272 N HA 0.019 4.783 4.740 0.039 0.000 0.188 272 N C -0.157 175.310 175.510 -0.071 0.000 1.134 272 N CA -0.084 52.929 53.050 -0.062 0.000 0.878 272 N CB -0.365 38.098 38.487 -0.039 0.000 0.972 272 N HN 0.372 nan 8.380 nan 0.000 0.456 273 V N 1.422 121.274 119.914 -0.104 0.000 2.435 273 V HA 0.171 4.315 4.120 0.039 0.000 0.290 273 V C 0.307 176.307 176.094 -0.157 0.000 1.030 273 V CA -0.849 61.401 62.300 -0.085 0.000 0.881 273 V CB 1.664 33.472 31.823 -0.026 0.000 0.983 273 V HN 0.154 nan 8.190 nan 0.000 0.445 274 Q N 2.534 122.271 119.800 -0.105 0.000 2.300 274 Q HA 0.340 4.704 4.340 0.039 0.000 0.280 274 Q C 1.286 177.118 176.000 -0.281 0.000 1.033 274 Q CA 1.019 56.729 55.803 -0.155 0.000 0.903 274 Q CB 0.670 29.420 28.738 0.019 0.000 1.195 274 Q HN 1.191 nan 8.270 nan 0.000 0.386 275 G N 2.257 110.542 108.800 -0.859 0.000 2.176 275 G HA2 -0.268 3.716 3.960 0.039 0.000 0.253 275 G HA3 -0.268 3.716 3.960 0.039 0.000 0.253 275 G C -0.510 173.947 174.900 -0.737 0.000 0.979 275 G CA 0.108 44.580 45.100 -1.046 0.000 0.641 275 G HN 0.464 nan 8.290 nan 0.000 0.530 276 L N 0.745 121.413 121.223 -0.925 0.000 2.333 276 L HA 0.898 5.261 4.340 0.039 0.000 0.280 276 L C -0.699 175.582 176.870 -0.982 0.000 1.004 276 L CA -1.379 53.001 54.840 -0.767 0.000 0.820 276 L CB 0.849 42.675 42.059 -0.388 0.000 1.247 276 L HN 0.038 nan 8.230 nan 0.000 0.416 277 F N 3.368 123.202 119.950 -0.194 0.000 2.640 277 F HA 0.930 5.481 4.527 0.041 0.000 0.324 277 F C 0.162 175.903 175.800 -0.099 0.000 1.077 277 F CA -0.493 57.436 58.000 -0.119 0.000 0.965 277 F CB 1.911 40.850 39.000 -0.101 0.000 1.351 277 F HN 0.595 nan 8.300 nan 0.000 0.487 278 A N 0.619 123.511 122.820 0.119 0.000 2.556 278 A HA 0.991 5.335 4.320 0.039 0.000 0.294 278 A C -1.747 175.874 177.584 0.061 0.000 1.091 278 A CA -0.513 51.556 52.037 0.053 0.000 0.704 278 A CB 1.672 20.680 19.000 0.013 0.000 1.300 278 A HN 1.464 nan 8.150 nan 0.000 0.406 279 A N -0.053 122.794 122.820 0.045 0.000 2.540 279 A HA 0.939 5.282 4.320 0.039 0.000 0.297 279 A C 0.317 177.930 177.584 0.047 0.000 1.056 279 A CA 0.482 52.547 52.037 0.047 0.000 0.700 279 A CB 0.634 19.658 19.000 0.040 0.000 1.280 279 A HN 2.943 nan 8.150 nan 0.000 0.398 280 G N 1.333 110.166 108.800 0.055 0.000 2.508 280 G HA2 -0.052 3.931 3.960 0.039 0.000 0.220 280 G HA3 -0.052 3.931 3.960 0.039 0.000 0.220 280 G C 0.074 175.011 174.900 0.061 0.000 1.287 280 G CA 0.533 45.670 45.100 0.062 0.000 0.916 280 G HN 0.823 nan 8.290 nan 0.000 0.574 281 D N -0.301 120.142 120.400 0.071 0.000 2.310 281 D HA 0.002 4.666 4.640 0.039 0.000 0.212 281 D C 2.283 178.637 176.300 0.091 0.000 0.965 281 D CA 0.887 54.941 54.000 0.090 0.000 0.879 281 D CB 0.008 40.890 40.800 0.136 0.000 0.921 281 D HN 0.370 nan 8.370 nan 0.000 0.510 282 I N 0.855 121.463 120.570 0.064 0.000 2.614 282 I HA -0.122 4.071 4.170 0.039 0.000 0.258 282 I C 0.573 176.706 176.117 0.027 0.000 1.189 282 I CA 0.530 61.857 61.300 0.044 0.000 1.462 282 I CB -0.077 37.937 38.000 0.023 0.000 1.092 282 I HN -0.115 nan 8.210 nan 0.000 0.442 283 R N 1.155 121.670 120.500 0.025 0.000 2.573 283 R HA 0.483 4.846 4.340 0.039 0.000 0.272 283 R C 0.024 176.311 176.300 -0.022 0.000 1.009 283 R CA -0.733 55.370 56.100 0.005 0.000 1.059 283 R CB -0.332 29.979 30.300 0.019 0.000 1.112 283 R HN 0.262 nan 8.270 nan 0.000 0.517 284 I N -0.910 119.617 120.570 -0.071 0.000 2.775 284 I HA 0.099 4.293 4.170 0.039 0.000 0.290 284 I C -0.665 175.383 176.117 -0.114 0.000 1.203 284 I CA -0.173 60.989 61.300 -0.230 0.000 1.433 284 I CB -0.347 37.458 38.000 -0.326 0.000 1.354 284 I HN 0.776 nan 8.210 nan 0.000 0.579 285 F N 2.060 122.007 119.950 -0.005 0.000 3.006 285 F HA -0.235 4.315 4.527 0.039 0.000 0.289 285 F C 1.301 177.089 175.800 -0.021 0.000 0.772 285 F CA 0.579 58.566 58.000 -0.021 0.000 1.162 285 F CB -2.100 36.884 39.000 -0.027 0.000 1.382 285 F HN 0.832 nan 8.300 nan 0.000 0.406 286 A N 0.274 123.145 122.820 0.085 0.000 2.548 286 A HA 0.362 4.705 4.320 0.039 0.000 0.247 286 A C -0.729 176.878 177.584 0.039 0.000 1.067 286 A CA -0.443 51.632 52.037 0.063 0.000 0.757 286 A CB -0.033 18.992 19.000 0.043 0.000 0.996 286 A HN 0.142 nan 8.150 nan 0.000 0.504 287 P HA -0.025 nan 4.420 nan 0.000 0.230 287 P C -0.243 177.050 177.300 -0.012 0.000 1.158 287 P CA 0.538 63.644 63.100 0.010 0.000 0.769 287 P CB -0.027 31.685 31.700 0.021 0.000 0.807 288 K N -1.105 119.300 120.400 0.009 0.000 3.239 288 K HA -0.128 4.216 4.320 0.039 0.000 0.270 288 K C -0.392 176.226 176.600 0.031 0.000 1.083 288 K CA 0.340 56.635 56.287 0.014 0.000 0.782 288 K CB -1.700 30.782 32.500 -0.030 0.000 1.290 288 K HN 0.291 nan 8.250 nan 0.000 0.474 289 Q N -0.344 119.488 119.800 0.053 0.000 2.397 289 Q HA 0.275 4.639 4.340 0.039 0.000 0.275 289 Q C 1.216 177.287 176.000 0.117 0.000 1.090 289 Q CA -0.585 55.263 55.803 0.074 0.000 0.809 289 Q CB 2.188 30.968 28.738 0.071 0.000 1.362 289 Q HN -0.004 nan 8.270 nan 0.000 0.431 290 V N 1.215 121.214 119.914 0.142 0.000 2.332 290 V HA -0.192 3.951 4.120 0.039 0.000 0.248 290 V C 2.044 178.355 176.094 0.362 0.000 1.055 290 V CA 1.970 64.388 62.300 0.196 0.000 1.038 290 V CB -0.306 31.599 31.823 0.138 0.000 0.651 290 V HN 0.647 nan 8.190 nan 0.000 0.450 291 V N -0.813 119.368 119.914 0.445 0.000 2.427 291 V HA -0.266 3.878 4.120 0.039 0.000 0.248 291 V C 2.365 178.602 176.094 0.238 0.000 1.051 291 V CA 2.565 65.122 62.300 0.429 0.000 1.048 291 V CB -0.282 31.665 31.823 0.208 0.000 0.666 291 V HN 0.741 nan 8.190 nan 0.000 0.456 292 C N 0.130 119.531 119.300 0.168 0.000 2.466 292 C HA 0.042 4.526 4.460 0.039 0.000 0.278 292 C C 3.037 178.098 174.990 0.118 0.000 1.288 292 C CA 0.742 59.830 59.018 0.116 0.000 1.722 292 C CB -1.454 26.339 27.740 0.088 0.000 2.017 292 C HN 0.688 nan 8.230 nan 0.000 0.488 293 A N 0.860 123.759 122.820 0.131 0.000 1.908 293 A HA 0.015 4.358 4.320 0.039 0.000 0.218 293 A C 2.373 180.041 177.584 0.139 0.000 1.181 293 A CA 2.227 54.335 52.037 0.117 0.000 0.627 293 A CB -0.971 18.091 19.000 0.104 0.000 0.818 293 A HN 0.580 nan 8.150 nan 0.000 0.445 294 A N -0.813 122.138 122.820 0.218 0.000 1.902 294 A HA -0.099 4.244 4.320 0.039 0.000 0.217 294 A C 2.487 180.135 177.584 0.108 0.000 1.181 294 A CA 2.192 54.379 52.037 0.251 0.000 0.623 294 A CB -0.977 18.290 19.000 0.444 0.000 0.818 294 A HN 0.627 nan 8.150 nan 0.000 0.443 295 S N -0.127 115.627 115.700 0.089 0.000 2.359 295 S HA -0.212 4.281 4.470 0.039 0.000 0.224 295 S C 1.674 176.255 174.600 -0.032 0.000 1.035 295 S CA 1.865 60.066 58.200 0.000 0.000 1.018 295 S CB -0.548 62.671 63.200 0.031 0.000 0.876 295 S HN 0.555 nan 8.310 nan 0.000 0.448 296 D N 0.797 121.209 120.400 0.021 0.000 2.123 296 D HA -0.012 4.651 4.640 0.039 0.000 0.196 296 D C 2.137 178.427 176.300 -0.016 0.000 0.992 296 D CA 1.341 55.352 54.000 0.019 0.000 0.833 296 D CB -1.114 39.716 40.800 0.049 0.000 0.954 296 D HN 0.537 nan 8.370 nan 0.000 0.455 297 G N 0.691 109.487 108.800 -0.006 0.000 2.418 297 G HA2 -0.200 3.783 3.960 0.039 0.000 0.217 297 G HA3 -0.200 3.783 3.960 0.039 0.000 0.217 297 G C 1.721 176.551 174.900 -0.116 0.000 1.158 297 G CA 1.345 46.433 45.100 -0.019 0.000 0.771 297 G HN 0.405 nan 8.290 nan 0.000 0.545 298 A N 0.305 122.965 122.820 -0.266 0.000 1.877 298 A HA -0.037 4.306 4.320 0.039 0.000 0.216 298 A C 2.547 179.884 177.584 -0.413 0.000 1.186 298 A CA 2.538 54.167 52.037 -0.681 0.000 0.620 298 A CB -1.007 17.276 19.000 -1.195 0.000 0.822 298 A HN 0.307 nan 8.150 nan 0.000 0.443 299 T N 0.311 114.719 114.554 -0.244 0.000 2.708 299 T HA -0.005 4.368 4.350 0.039 0.000 0.266 299 T C 2.233 176.863 174.700 -0.117 0.000 1.037 299 T CA 1.598 63.620 62.100 -0.131 0.000 1.146 299 T CB -0.486 68.354 68.868 -0.047 0.000 0.865 299 T HN 0.601 nan 8.240 nan 0.000 0.435 300 A N 1.493 124.248 122.820 -0.108 0.000 1.902 300 A HA 0.140 4.483 4.320 0.039 0.000 0.217 300 A C 2.645 180.052 177.584 -0.296 0.000 1.181 300 A CA 1.851 53.792 52.037 -0.160 0.000 0.623 300 A CB -1.102 17.866 19.000 -0.053 0.000 0.818 300 A HN 0.509 nan 8.150 nan 0.000 0.443 301 A N -0.221 122.491 122.820 -0.179 0.000 1.902 301 A HA -0.033 4.310 4.320 0.039 0.000 0.217 301 A C 2.153 179.657 177.584 -0.133 0.000 1.181 301 A CA 1.455 53.412 52.037 -0.134 0.000 0.623 301 A CB -0.611 18.383 19.000 -0.010 0.000 0.818 301 A HN 0.477 nan 8.150 nan 0.000 0.443 302 L N -0.415 120.744 121.223 -0.107 0.000 2.079 302 L HA -0.179 4.184 4.340 0.039 0.000 0.210 302 L C 2.807 179.615 176.870 -0.104 0.000 1.081 302 L CA 1.525 56.328 54.840 -0.063 0.000 0.752 302 L CB -0.445 41.592 42.059 -0.036 0.000 0.896 302 L HN 0.325 nan 8.230 nan 0.000 0.433 303 S N -0.710 114.863 115.700 -0.211 0.000 2.383 303 S HA -0.116 4.378 4.470 0.039 0.000 0.227 303 S C 2.050 176.388 174.600 -0.438 0.000 1.026 303 S CA 0.890 58.928 58.200 -0.269 0.000 0.981 303 S CB -0.103 62.903 63.200 -0.322 0.000 0.818 303 S HN 0.143 nan 8.310 nan 0.000 0.472 304 V N 2.167 121.672 119.914 -0.682 0.000 2.287 304 V HA -0.190 3.954 4.120 0.039 0.000 0.248 304 V C 2.040 178.123 176.094 -0.018 0.000 1.053 304 V CA 1.607 63.678 62.300 -0.382 0.000 1.027 304 V CB -0.617 31.028 31.823 -0.297 0.000 0.646 304 V HN 0.444 nan 8.190 nan 0.000 0.447 305 I N -0.167 120.377 120.570 -0.043 0.000 2.179 305 I HA -0.235 3.959 4.170 0.039 0.000 0.242 305 I C 2.540 178.681 176.117 0.039 0.000 1.088 305 I CA 1.751 63.056 61.300 0.009 0.000 1.357 305 I CB -0.396 37.599 38.000 -0.008 0.000 1.051 305 I HN 0.246 nan 8.210 nan 0.000 0.409 306 S N -0.283 115.454 115.700 0.061 0.000 2.368 306 S HA -0.225 4.268 4.470 0.039 0.000 0.224 306 S C 1.944 176.682 174.600 0.230 0.000 1.029 306 S CA 1.179 59.446 58.200 0.112 0.000 0.988 306 S CB -0.480 62.818 63.200 0.164 0.000 0.838 306 S HN 0.447 nan 8.310 nan 0.000 0.462 307 Y N 2.308 122.719 120.300 0.185 0.000 2.145 307 Y HA -0.072 4.499 4.550 0.035 0.000 0.286 307 Y C 1.835 177.922 175.900 0.311 0.000 1.145 307 Y CA 1.303 59.583 58.100 0.300 0.000 1.148 307 Y CB -0.416 38.228 38.460 0.307 0.000 0.981 307 Y HN 0.134 nan 8.280 nan 0.000 0.507 308 L N 0.002 121.335 121.223 0.182 0.000 2.201 308 L HA -0.142 4.221 4.340 0.039 0.000 0.212 308 L C 2.350 179.219 176.870 -0.000 0.000 1.105 308 L CA 1.448 56.338 54.840 0.084 0.000 0.775 308 L CB -0.480 41.659 42.059 0.133 0.000 0.913 308 L HN 0.192 nan 8.230 nan 0.000 0.440 309 E N 0.252 120.414 120.200 -0.062 0.000 2.106 309 E HA -0.210 4.164 4.350 0.039 0.000 0.192 309 E C 1.679 178.131 176.600 -0.248 0.000 0.984 309 E CA 1.604 57.888 56.400 -0.192 0.000 0.806 309 E CB -0.044 29.463 29.700 -0.321 0.000 0.750 309 E HN 0.568 nan 8.360 nan 0.000 0.458 310 H N -2.029 117.026 119.070 -0.025 0.000 2.551 310 H HA 0.265 4.847 4.556 0.044 0.000 0.271 310 H C -0.156 174.914 175.328 -0.431 0.000 0.984 310 H CA 0.105 56.059 56.048 -0.156 0.000 1.164 310 H CB 0.318 30.014 29.762 -0.110 0.000 1.437 310 H HN 0.115 nan 8.280 nan 0.000 0.550 311 H N 0.000 118.979 119.070 -0.151 0.000 2.539 311 H HA 0.000 4.578 4.556 0.037 0.000 0.296 311 H CA 0.000 55.934 56.048 -0.189 0.000 1.023 311 H CB 0.000 29.461 29.762 -0.501 0.000 1.292 311 H HN 0.000 nan 8.280 nan 0.000 0.496