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 2w4i_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKIGVFDSGV GGFSVLKSLL KARLFDEIIY YGDSARVPYG TKDPTTIKQF DATA SEQUENCE GLEALDFFKP HEIELLIVAC NTASALALEE MQKYSKIPIV GVIEPSILAI DATA SEQUENCE KRQVEDKNAP ILVLGTKATI QSNAYDNALK QQGYLNISHL ATSLFVPLIE DATA SEQUENCE ESILEGELLE TCMHYYFTPL EILPEVIILG CTHFPLIAQK IEGYFMGHFA DATA SEQUENCE LPTPPLLIHS GDAIVEYLQQ KYALKNNACT FPKVEFHASG DVIWLERQAK DATA SEQUENCE EWLK 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 0.000 176.347 176.300 0.079 0.000 1.140 1 M CA 0.000 55.362 55.300 0.103 0.000 0.988 1 M CB 0.000 32.713 32.600 0.188 0.000 1.302 2 K N 5.670 126.070 120.400 -0.000 0.000 2.265 2 K HA 0.735 5.055 4.320 -0.001 0.000 0.267 2 K C -1.332 175.182 176.600 -0.144 0.000 0.994 2 K CA -0.525 55.742 56.287 -0.033 0.000 0.860 2 K CB 0.941 33.441 32.500 0.001 0.000 1.099 2 K HN 0.664 nan 8.250 nan 0.000 0.448 3 I N -0.225 120.202 120.570 -0.238 0.000 3.108 3 I HA 0.712 4.881 4.170 -0.001 0.000 0.312 3 I C -0.161 175.808 176.117 -0.246 0.000 1.095 3 I CA -0.937 60.136 61.300 -0.379 0.000 1.000 3 I CB 2.190 39.688 38.000 -0.837 0.000 1.229 3 I HN 0.519 nan 8.210 nan 0.000 0.454 4 G N 1.610 110.214 108.800 -0.327 0.000 2.432 4 G HA2 0.673 4.632 3.960 -0.001 0.000 0.331 4 G HA3 0.673 4.632 3.960 -0.001 0.000 0.331 4 G C -1.406 173.318 174.900 -0.293 0.000 1.170 4 G CA -0.801 44.101 45.100 -0.331 0.000 0.943 4 G HN 0.554 nan 8.290 nan 0.000 0.483 5 V N 1.444 121.313 119.914 -0.075 0.000 2.525 5 V HA 0.506 4.625 4.120 -0.001 0.000 0.299 5 V C -1.284 174.802 176.094 -0.013 0.000 1.034 5 V CA -0.712 61.556 62.300 -0.054 0.000 0.863 5 V CB 1.414 33.271 31.823 0.055 0.000 0.999 5 V HN 0.685 nan 8.190 nan 0.000 0.423 6 F N 4.550 124.396 119.950 -0.174 0.000 2.482 6 F HA 0.844 5.370 4.527 -0.001 0.000 0.331 6 F C -0.579 175.067 175.800 -0.256 0.000 1.115 6 F CA -0.624 57.316 58.000 -0.100 0.000 0.955 6 F CB 1.680 40.757 39.000 0.129 0.000 1.136 6 F HN 0.624 nan 8.300 nan 0.000 0.452 7 D N 1.645 121.461 120.400 -0.973 0.000 2.579 7 D HA 0.279 4.919 4.640 -0.001 0.000 0.257 7 D C 0.261 175.851 176.300 -1.182 0.000 1.176 7 D CA 0.034 53.387 54.000 -1.078 0.000 0.914 7 D CB 2.137 42.550 40.800 -0.645 0.000 1.431 7 D HN 0.395 nan 8.370 nan 0.000 0.454 8 S N -0.003 115.026 115.700 -1.118 0.000 2.447 8 S HA 0.276 4.745 4.470 -0.001 0.000 0.233 8 S C 1.156 175.348 174.600 -0.680 0.000 1.006 8 S CA 1.125 58.620 58.200 -1.173 0.000 0.957 8 S CB -0.048 62.311 63.200 -1.403 0.000 0.773 8 S HN 0.643 nan 8.310 nan 0.000 0.507 9 G N 0.617 109.084 108.800 -0.555 0.000 3.074 9 G HA2 0.290 4.250 3.960 -0.001 0.000 0.127 9 G HA3 0.290 4.250 3.960 -0.001 0.000 0.127 9 G C 0.534 175.125 174.900 -0.514 0.000 1.216 9 G CA 0.072 44.923 45.100 -0.414 0.000 1.390 9 G HN 0.807 nan 8.290 nan 0.000 0.676 10 V N -0.111 119.432 119.914 -0.617 0.000 3.354 10 V HA 0.397 4.517 4.120 -0.001 0.000 0.258 10 V C 2.381 177.514 176.094 -1.602 0.000 1.159 10 V CA 1.941 63.523 62.300 -1.196 0.000 1.125 10 V CB -0.123 31.226 31.823 -0.790 0.000 0.774 10 V HN 1.002 nan 8.190 nan 0.000 0.464 11 G N 1.464 109.587 108.800 -1.129 0.000 2.450 11 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.220 11 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.220 11 G C 1.490 175.999 174.900 -0.653 0.000 1.130 11 G CA 0.843 45.276 45.100 -1.112 0.000 0.760 11 G HN 0.756 nan 8.290 nan 0.000 0.557 12 G N 0.209 108.707 108.800 -0.504 0.000 2.535 12 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.218 12 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.218 12 G C 1.470 176.401 174.900 0.051 0.000 1.122 12 G CA 0.247 45.256 45.100 -0.152 0.000 0.769 12 G HN 0.487 nan 8.290 nan 0.000 0.549 13 F N 1.817 121.664 119.950 -0.171 0.000 2.269 13 F HA -0.153 4.373 4.527 -0.001 0.000 0.301 13 F C 3.057 178.943 175.800 0.144 0.000 1.082 13 F CA 0.781 58.719 58.000 -0.103 0.000 1.360 13 F CB 0.047 38.881 39.000 -0.276 0.000 1.041 13 F HN 0.282 nan 8.300 nan 0.000 0.512 14 S N -0.188 115.736 115.700 0.373 0.000 2.402 14 S HA -0.122 4.347 4.470 -0.001 0.000 0.229 14 S C 1.841 176.632 174.600 0.319 0.000 1.021 14 S CA 1.211 59.648 58.200 0.395 0.000 0.974 14 S CB -0.933 62.480 63.200 0.355 0.000 0.800 14 S HN 0.166 nan 8.310 nan 0.000 0.484 15 V N 1.537 121.597 119.914 0.242 0.000 2.407 15 V HA 0.001 4.120 4.120 -0.001 0.000 0.245 15 V C 2.451 178.700 176.094 0.259 0.000 1.041 15 V CA 1.398 63.840 62.300 0.237 0.000 1.040 15 V CB -0.835 31.087 31.823 0.166 0.000 0.671 15 V HN 0.462 nan 8.190 nan 0.000 0.455 16 L N 0.701 122.104 121.223 0.299 0.000 2.042 16 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 16 L C 2.423 179.433 176.870 0.234 0.000 1.076 16 L CA 2.184 57.203 54.840 0.298 0.000 0.749 16 L CB -0.793 41.488 42.059 0.370 0.000 0.893 16 L HN 0.273 nan 8.230 nan 0.000 0.432 17 K N -1.046 119.498 120.400 0.240 0.000 2.032 17 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 17 K C 2.059 178.746 176.600 0.144 0.000 1.048 17 K CA 1.856 58.252 56.287 0.182 0.000 0.927 17 K CB -0.161 32.461 32.500 0.204 0.000 0.712 17 K HN 0.421 nan 8.250 nan 0.000 0.441 18 S N 1.379 117.182 115.700 0.171 0.000 2.356 18 S HA -0.130 4.339 4.470 -0.001 0.000 0.223 18 S C 1.932 176.597 174.600 0.108 0.000 1.032 18 S CA 1.374 59.648 58.200 0.123 0.000 1.005 18 S CB -0.308 62.990 63.200 0.163 0.000 0.867 18 S HN 0.257 nan 8.310 nan 0.000 0.449 19 L N 1.032 122.348 121.223 0.156 0.000 2.012 19 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 19 L C 2.317 179.250 176.870 0.105 0.000 1.073 19 L CA 1.205 56.143 54.840 0.163 0.000 0.748 19 L CB -0.672 41.546 42.059 0.265 0.000 0.891 19 L HN 0.285 nan 8.230 nan 0.000 0.431 20 L N -0.542 120.743 121.223 0.103 0.000 2.093 20 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 20 L C 2.644 179.506 176.870 -0.014 0.000 1.085 20 L CA 1.284 56.155 54.840 0.051 0.000 0.755 20 L CB -0.428 41.667 42.059 0.061 0.000 0.904 20 L HN 0.214 nan 8.230 nan 0.000 0.435 21 K N 0.029 120.428 120.400 -0.002 0.000 2.097 21 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 21 K C 2.004 178.576 176.600 -0.047 0.000 1.050 21 K CA 1.260 57.528 56.287 -0.033 0.000 0.938 21 K CB -0.135 32.357 32.500 -0.014 0.000 0.718 21 K HN 0.267 nan 8.250 nan 0.000 0.442 22 A N 0.846 123.645 122.820 -0.035 0.000 2.206 22 A HA -0.023 4.296 4.320 -0.001 0.000 0.211 22 A C 0.198 177.724 177.584 -0.096 0.000 1.158 22 A CA 0.193 52.195 52.037 -0.058 0.000 0.761 22 A CB -0.263 18.708 19.000 -0.048 0.000 0.801 22 A HN 0.326 nan 8.150 nan 0.000 0.473 23 R N -1.437 119.007 120.500 -0.094 0.000 3.322 23 R HA -0.194 4.145 4.340 -0.001 0.000 0.253 23 R C 0.335 176.532 176.300 -0.172 0.000 0.987 23 R CA 0.696 56.732 56.100 -0.107 0.000 0.666 23 R CB -2.166 28.077 30.300 -0.095 0.000 1.072 23 R HN 0.583 nan 8.270 nan 0.000 0.447 24 L N -1.123 119.919 121.223 -0.301 0.000 2.249 24 L HA 0.146 4.486 4.340 -0.001 0.000 0.207 24 L C 0.781 177.202 176.870 -0.749 0.000 1.090 24 L CA 1.062 55.505 54.840 -0.662 0.000 0.802 24 L CB 0.056 41.437 42.059 -1.129 0.000 0.947 24 L HN 0.072 nan 8.230 nan 0.000 0.453 25 F N -1.204 118.749 119.950 0.006 0.000 2.577 25 F HA 0.278 4.804 4.527 -0.001 0.000 0.318 25 F C 0.795 176.602 175.800 0.012 0.000 1.065 25 F CA -0.963 57.040 58.000 0.004 0.000 0.929 25 F CB 1.321 40.322 39.000 0.002 0.000 1.237 25 F HN -0.236 nan 8.300 nan 0.000 0.468 26 D N 0.220 120.752 120.400 0.220 0.000 2.305 26 D HA -0.015 4.624 4.640 -0.001 0.000 0.206 26 D C 0.013 176.386 176.300 0.121 0.000 0.974 26 D CA 1.065 55.144 54.000 0.133 0.000 0.871 26 D CB 0.615 41.475 40.800 0.099 0.000 0.947 26 D HN 0.585 nan 8.370 nan 0.000 0.516 27 E N 0.188 120.463 120.200 0.125 0.000 2.321 27 E HA 0.432 4.781 4.350 -0.001 0.000 0.281 27 E C -1.548 175.084 176.600 0.053 0.000 0.910 27 E CA -0.417 56.034 56.400 0.084 0.000 0.770 27 E CB 1.796 31.538 29.700 0.069 0.000 1.225 27 E HN -0.147 nan 8.360 nan 0.000 0.417 28 I N 4.971 125.570 120.570 0.048 0.000 2.499 28 I HA 0.349 4.518 4.170 -0.001 0.000 0.288 28 I C -0.789 175.358 176.117 0.050 0.000 1.048 28 I CA -0.941 60.375 61.300 0.027 0.000 1.062 28 I CB 1.625 39.661 38.000 0.059 0.000 1.238 28 I HN 0.465 nan 8.210 nan 0.000 0.426 29 I N 6.570 127.197 120.570 0.095 0.000 2.330 29 I HA 0.214 4.383 4.170 -0.001 0.000 0.286 29 I C -0.560 175.753 176.117 0.326 0.000 1.025 29 I CA -0.585 60.827 61.300 0.186 0.000 1.197 29 I CB 0.661 38.742 38.000 0.135 0.000 1.358 29 I HN 0.486 nan 8.210 nan 0.000 0.467 30 Y N 7.800 128.198 120.300 0.163 0.000 2.327 30 Y HA 0.342 4.891 4.550 -0.001 0.000 0.336 30 Y C -1.147 174.952 175.900 0.332 0.000 1.035 30 Y CA -0.411 57.824 58.100 0.224 0.000 1.165 30 Y CB 1.006 39.532 38.460 0.110 0.000 1.181 30 Y HN 0.491 nan 8.280 nan 0.000 0.494 31 Y N 5.417 125.587 120.300 -0.217 0.000 2.326 31 Y HA 0.624 5.173 4.550 -0.001 0.000 0.329 31 Y C -0.546 175.135 175.900 -0.365 0.000 0.973 31 Y CA -1.317 56.596 58.100 -0.312 0.000 1.162 31 Y CB 1.347 39.346 38.460 -0.769 0.000 1.147 31 Y HN 0.751 nan 8.280 nan 0.000 0.456 32 G N 3.692 112.120 108.800 -0.621 0.000 2.368 32 G HA2 0.228 4.187 3.960 -0.001 0.000 0.320 32 G HA3 0.228 4.187 3.960 -0.001 0.000 0.320 32 G C -0.988 173.404 174.900 -0.847 0.000 1.158 32 G CA -0.667 44.054 45.100 -0.632 0.000 0.912 32 G HN 0.625 nan 8.290 nan 0.000 0.456 33 D N 1.890 121.849 120.400 -0.735 0.000 2.994 33 D HA 0.040 4.680 4.640 -0.001 0.000 0.240 33 D C 2.044 178.145 176.300 -0.331 0.000 1.195 33 D CA 0.120 53.813 54.000 -0.513 0.000 0.957 33 D CB -0.003 40.683 40.800 -0.189 0.000 1.105 33 D HN 0.275 nan 8.370 nan 0.000 0.477 34 S N -0.441 115.084 115.700 -0.293 0.000 2.469 34 S HA -0.166 4.303 4.470 -0.001 0.000 0.238 34 S C 2.045 176.578 174.600 -0.112 0.000 0.998 34 S CA 0.611 58.707 58.200 -0.174 0.000 0.957 34 S CB -0.104 63.030 63.200 -0.110 0.000 0.764 34 S HN 0.307 nan 8.310 nan 0.000 0.514 35 A N 1.852 124.601 122.820 -0.119 0.000 2.067 35 A HA 0.090 4.409 4.320 -0.001 0.000 0.219 35 A C 2.272 179.814 177.584 -0.070 0.000 1.158 35 A CA 0.867 52.853 52.037 -0.085 0.000 0.661 35 A CB -0.249 18.705 19.000 -0.076 0.000 0.801 35 A HN 0.594 nan 8.150 nan 0.000 0.452 36 R N -1.689 118.753 120.500 -0.098 0.000 2.487 36 R HA 0.224 4.563 4.340 -0.001 0.000 0.272 36 R C 0.091 176.421 176.300 0.049 0.000 0.928 36 R CA -0.115 55.938 56.100 -0.079 0.000 1.077 36 R CB 0.354 30.443 30.300 -0.352 0.000 1.265 36 R HN 0.271 nan 8.270 nan 0.000 0.537 37 V N 4.303 124.210 119.914 -0.013 0.000 2.872 37 V HA 0.091 4.210 4.120 -0.001 0.000 0.307 37 V C -1.870 174.262 176.094 0.062 0.000 1.072 37 V CA -1.203 61.090 62.300 -0.011 0.000 1.148 37 V CB 0.864 32.607 31.823 -0.132 0.000 0.954 37 V HN 0.094 nan 8.190 nan 0.000 0.490 38 P HA 0.217 nan 4.420 nan 0.000 0.277 38 P C -0.492 177.000 177.300 0.320 0.000 1.240 38 P CA -0.153 63.004 63.100 0.096 0.000 0.798 38 P CB 0.747 32.477 31.700 0.051 0.000 0.979 39 Y N 0.343 120.672 120.300 0.048 0.000 2.397 39 Y HA 0.111 4.661 4.550 -0.001 0.000 0.292 39 Y C 2.663 178.593 175.900 0.050 0.000 1.115 39 Y CA 1.066 59.238 58.100 0.120 0.000 1.208 39 Y CB -1.446 37.083 38.460 0.114 0.000 1.046 39 Y HN 0.472 nan 8.280 nan 0.000 0.552 40 G N -0.550 108.348 108.800 0.163 0.000 2.498 40 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.219 40 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.219 40 G C 1.500 176.432 174.900 0.052 0.000 1.119 40 G CA 1.605 46.749 45.100 0.073 0.000 0.766 40 G HN 0.452 nan 8.290 nan 0.000 0.552 41 T N -2.416 112.177 114.554 0.066 0.000 3.107 41 T HA 0.357 4.706 4.350 -0.001 0.000 0.249 41 T C 0.864 175.585 174.700 0.037 0.000 1.096 41 T CA -0.047 62.082 62.100 0.048 0.000 1.012 41 T CB 0.380 69.280 68.868 0.055 0.000 0.977 41 T HN 0.176 nan 8.240 nan 0.000 0.527 42 K N 1.888 122.309 120.400 0.035 0.000 2.288 42 K HA 0.417 4.737 4.320 -0.001 0.000 0.234 42 K C -0.336 176.232 176.600 -0.054 0.000 1.037 42 K CA -1.049 55.231 56.287 -0.012 0.000 0.914 42 K CB 0.780 33.267 32.500 -0.021 0.000 1.197 42 K HN 0.336 nan 8.250 nan 0.000 0.471 43 D N 0.172 120.514 120.400 -0.097 0.000 2.312 43 D HA 0.092 4.731 4.640 -0.001 0.000 0.248 43 D C -2.050 174.172 176.300 -0.131 0.000 1.086 43 D CA -1.631 52.311 54.000 -0.097 0.000 0.948 43 D CB 1.162 41.906 40.800 -0.092 0.000 1.162 43 D HN 0.062 nan 8.370 nan 0.000 0.446 44 P HA -0.140 nan 4.420 nan 0.000 0.216 44 P C 1.383 178.604 177.300 -0.131 0.000 1.153 44 P CA 1.659 64.702 63.100 -0.095 0.000 0.858 44 P CB 0.026 31.689 31.700 -0.063 0.000 0.789 45 T N -1.143 113.331 114.554 -0.134 0.000 2.708 45 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 45 T C 1.761 176.314 174.700 -0.245 0.000 1.037 45 T CA 2.047 64.058 62.100 -0.148 0.000 1.146 45 T CB -1.292 67.506 68.868 -0.116 0.000 0.865 45 T HN 0.191 nan 8.240 nan 0.000 0.435 46 T N 2.285 116.636 114.554 -0.337 0.000 2.684 46 T HA -0.014 4.335 4.350 -0.001 0.000 0.267 46 T C 1.997 176.142 174.700 -0.926 0.000 1.036 46 T CA 1.084 62.804 62.100 -0.633 0.000 1.148 46 T CB -0.473 68.012 68.868 -0.639 0.000 0.863 46 T HN 0.330 nan 8.240 nan 0.000 0.436 47 I N 0.707 120.901 120.570 -0.627 0.000 2.226 47 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 47 I C 2.542 178.522 176.117 -0.228 0.000 1.100 47 I CA 1.396 62.415 61.300 -0.468 0.000 1.374 47 I CB -0.335 37.545 38.000 -0.200 0.000 1.057 47 I HN 0.202 nan 8.210 nan 0.000 0.413 48 K N 0.515 120.816 120.400 -0.166 0.000 2.063 48 K HA -0.237 4.083 4.320 -0.001 0.000 0.208 48 K C 2.192 178.753 176.600 -0.065 0.000 1.048 48 K CA 1.534 57.781 56.287 -0.068 0.000 0.928 48 K CB -0.211 32.254 32.500 -0.058 0.000 0.713 48 K HN 0.382 nan 8.250 nan 0.000 0.442 49 Q N -0.305 119.407 119.800 -0.146 0.000 2.084 49 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 49 Q C 1.987 178.027 176.000 0.068 0.000 0.978 49 Q CA 1.278 57.027 55.803 -0.091 0.000 0.844 49 Q CB -0.104 28.551 28.738 -0.139 0.000 0.898 49 Q HN 0.208 nan 8.270 nan 0.000 0.426 50 F N 0.224 120.106 119.950 -0.113 0.000 2.126 50 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 50 F C 2.358 178.186 175.800 0.047 0.000 1.096 50 F CA 1.321 59.274 58.000 -0.079 0.000 1.255 50 F CB -1.377 37.393 39.000 -0.383 0.000 0.997 50 F HN 0.133 nan 8.300 nan 0.000 0.479 51 G N 0.244 109.201 108.800 0.262 0.000 2.421 51 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.216 51 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.216 51 G C 1.868 176.794 174.900 0.042 0.000 1.171 51 G CA 0.781 46.003 45.100 0.202 0.000 0.775 51 G HN 0.335 nan 8.290 nan 0.000 0.543 52 L N 0.122 121.359 121.223 0.022 0.000 2.083 52 L HA -0.073 4.266 4.340 -0.001 0.000 0.209 52 L C 2.828 179.669 176.870 -0.048 0.000 1.083 52 L CA 1.307 56.118 54.840 -0.048 0.000 0.752 52 L CB -0.488 41.479 42.059 -0.154 0.000 0.899 52 L HN 0.304 nan 8.230 nan 0.000 0.433 53 E N 0.291 120.488 120.200 -0.005 0.000 2.150 53 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 53 E C 2.337 178.918 176.600 -0.031 0.000 0.985 53 E CA 0.943 57.343 56.400 0.001 0.000 0.814 53 E CB -0.126 29.611 29.700 0.061 0.000 0.752 53 E HN 0.484 nan 8.360 nan 0.000 0.466 54 A N 1.264 124.023 122.820 -0.101 0.000 1.978 54 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 54 A C 2.147 179.710 177.584 -0.036 0.000 1.170 54 A CA 0.979 52.873 52.037 -0.239 0.000 0.636 54 A CB -0.581 17.823 19.000 -0.993 0.000 0.810 54 A HN 0.147 nan 8.150 nan 0.000 0.448 55 L N -0.523 120.690 121.223 -0.016 0.000 2.046 55 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 55 L C 2.037 178.931 176.870 0.039 0.000 1.077 55 L CA 1.475 56.353 54.840 0.063 0.000 0.747 55 L CB -0.790 41.290 42.059 0.035 0.000 0.896 55 L HN 0.316 nan 8.230 nan 0.000 0.432 56 D N -0.096 120.292 120.400 -0.019 0.000 2.149 56 D HA -0.232 4.408 4.640 -0.001 0.000 0.198 56 D C 1.902 178.125 176.300 -0.129 0.000 0.990 56 D CA 1.227 55.191 54.000 -0.059 0.000 0.839 56 D CB -0.236 40.529 40.800 -0.057 0.000 0.948 56 D HN 0.236 nan 8.370 nan 0.000 0.460 57 F N 0.614 120.376 119.950 -0.313 0.000 2.095 57 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 57 F C 1.946 177.472 175.800 -0.457 0.000 1.104 57 F CA 1.371 59.030 58.000 -0.568 0.000 1.232 57 F CB -0.502 37.779 39.000 -1.199 0.000 0.987 57 F HN -0.147 nan 8.300 nan 0.000 0.475 58 F N 0.486 120.280 119.950 -0.260 0.000 2.558 58 F HA -0.000 4.526 4.527 -0.001 0.000 0.298 58 F C 2.331 178.029 175.800 -0.171 0.000 1.119 58 F CA 0.827 58.703 58.000 -0.207 0.000 1.451 58 F CB -0.550 38.407 39.000 -0.072 0.000 1.091 58 F HN -0.084 nan 8.300 nan 0.000 0.563 59 K N 1.281 121.651 120.400 -0.049 0.000 2.020 59 K HA -0.192 4.127 4.320 -0.001 0.000 0.212 59 K C -0.681 175.846 176.600 -0.121 0.000 1.050 59 K CA 1.792 58.040 56.287 -0.065 0.000 0.929 59 K CB -1.247 31.206 32.500 -0.078 0.000 0.714 59 K HN 0.123 nan 8.250 nan 0.000 0.443 60 P HA -0.094 nan 4.420 nan 0.000 0.230 60 P C 0.161 177.246 177.300 -0.358 0.000 1.158 60 P CA 1.292 64.207 63.100 -0.309 0.000 0.769 60 P CB -0.064 31.383 31.700 -0.420 0.000 0.807 61 H N 0.192 119.141 119.070 -0.201 0.000 2.547 61 H HA 0.093 4.649 4.556 -0.001 0.000 0.272 61 H C 0.310 175.606 175.328 -0.054 0.000 0.989 61 H CA 0.274 56.245 56.048 -0.127 0.000 1.214 61 H CB -0.449 29.243 29.762 -0.117 0.000 1.389 61 H HN 0.146 nan 8.280 nan 0.000 0.577 62 E N 0.382 120.596 120.200 0.023 0.000 2.269 62 E HA -0.206 4.143 4.350 -0.001 0.000 0.223 62 E C -0.404 176.203 176.600 0.012 0.000 1.244 62 E CA 0.350 56.752 56.400 0.004 0.000 0.713 62 E CB -1.758 27.931 29.700 -0.018 0.000 1.178 62 E HN 0.635 nan 8.360 nan 0.000 0.370 63 I N -2.885 117.695 120.570 0.018 0.000 2.823 63 I HA 0.133 4.302 4.170 -0.001 0.000 0.290 63 I C 1.195 177.264 176.117 -0.079 0.000 1.091 63 I CA -0.275 61.001 61.300 -0.040 0.000 1.365 63 I CB 0.710 38.658 38.000 -0.086 0.000 1.427 63 I HN -0.039 nan 8.210 nan 0.000 0.583 64 E N 2.381 122.512 120.200 -0.116 0.000 2.415 64 E HA 0.262 4.611 4.350 -0.001 0.000 0.197 64 E C -0.426 176.077 176.600 -0.161 0.000 1.007 64 E CA 0.129 56.462 56.400 -0.112 0.000 0.890 64 E CB 0.828 30.470 29.700 -0.097 0.000 0.891 64 E HN 0.566 nan 8.360 nan 0.000 0.496 65 L N 0.335 121.421 121.223 -0.229 0.000 2.545 65 L HA 0.416 4.755 4.340 -0.001 0.000 0.258 65 L C -2.229 174.458 176.870 -0.305 0.000 0.942 65 L CA -1.030 53.651 54.840 -0.265 0.000 0.855 65 L CB 1.907 43.743 42.059 -0.371 0.000 1.374 65 L HN -0.124 nan 8.230 nan 0.000 0.411 66 L N 5.226 126.293 121.223 -0.260 0.000 2.305 66 L HA 0.662 5.001 4.340 -0.001 0.000 0.284 66 L C -1.129 175.629 176.870 -0.187 0.000 1.013 66 L CA -0.096 54.551 54.840 -0.323 0.000 0.819 66 L CB 1.305 43.147 42.059 -0.361 0.000 1.227 66 L HN 0.606 nan 8.230 nan 0.000 0.417 67 I N 5.744 126.208 120.570 -0.176 0.000 2.321 67 I HA 0.282 4.452 4.170 -0.001 0.000 0.291 67 I C -0.459 175.651 176.117 -0.011 0.000 0.998 67 I CA -0.811 60.457 61.300 -0.053 0.000 1.227 67 I CB 1.673 39.663 38.000 -0.016 0.000 1.368 67 I HN 0.255 nan 8.210 nan 0.000 0.466 68 V N 7.116 127.051 119.914 0.036 0.000 2.322 68 V HA 0.155 4.274 4.120 -0.001 0.000 0.258 68 V C 1.186 177.273 176.094 -0.011 0.000 1.074 68 V CA -0.045 62.297 62.300 0.070 0.000 0.909 68 V CB 0.706 32.610 31.823 0.135 0.000 1.090 68 V HN 0.991 nan 8.190 nan 0.000 0.486 69 A N 3.324 126.103 122.820 -0.069 0.000 2.015 69 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 69 A C 1.407 178.918 177.584 -0.121 0.000 1.163 69 A CA 0.775 52.770 52.037 -0.069 0.000 0.646 69 A CB -0.231 18.730 19.000 -0.066 0.000 0.806 69 A HN 0.719 nan 8.150 nan 0.000 0.448 70 C N 1.049 120.216 119.300 -0.221 0.000 2.629 70 C HA 0.243 4.702 4.460 -0.001 0.000 0.410 70 C C 1.485 176.412 174.990 -0.105 0.000 1.339 70 C CA -0.324 58.557 59.018 -0.228 0.000 1.810 70 C CB -1.343 26.165 27.740 -0.387 0.000 2.549 70 C HN 0.644 nan 8.230 nan 0.000 0.589 71 N N 2.289 120.944 118.700 -0.076 0.000 2.216 71 N HA -0.081 4.658 4.740 -0.001 0.000 0.183 71 N C 1.741 177.249 175.510 -0.005 0.000 1.017 71 N CA 1.792 54.831 53.050 -0.018 0.000 0.861 71 N CB -0.129 38.371 38.487 0.023 0.000 0.986 71 N HN 0.774 nan 8.380 nan 0.000 0.428 72 T N 0.261 114.812 114.554 -0.005 0.000 2.674 72 T HA -0.082 4.268 4.350 -0.001 0.000 0.265 72 T C 2.034 176.787 174.700 0.089 0.000 1.039 72 T CA 1.374 63.502 62.100 0.048 0.000 1.150 72 T CB -0.524 68.398 68.868 0.090 0.000 0.864 72 T HN 0.333 nan 8.240 nan 0.000 0.427 73 A N 1.371 124.269 122.820 0.131 0.000 1.902 73 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 73 A C 2.618 180.268 177.584 0.110 0.000 1.181 73 A CA 1.973 54.128 52.037 0.195 0.000 0.623 73 A CB -0.923 18.245 19.000 0.280 0.000 0.818 73 A HN 0.431 nan 8.150 nan 0.000 0.443 74 S N -0.151 115.575 115.700 0.043 0.000 2.359 74 S HA -0.091 4.378 4.470 -0.001 0.000 0.224 74 S C 2.298 176.875 174.600 -0.038 0.000 1.035 74 S CA 1.319 59.518 58.200 -0.002 0.000 1.018 74 S CB -0.473 62.701 63.200 -0.043 0.000 0.876 74 S HN 0.815 nan 8.310 nan 0.000 0.448 75 A N 0.680 123.471 122.820 -0.048 0.000 1.930 75 A HA 0.058 4.377 4.320 -0.001 0.000 0.217 75 A C 1.904 179.465 177.584 -0.037 0.000 1.175 75 A CA 1.049 53.041 52.037 -0.075 0.000 0.627 75 A CB -0.253 18.713 19.000 -0.057 0.000 0.815 75 A HN 0.396 nan 8.150 nan 0.000 0.443 76 L N -2.604 118.619 121.223 -0.000 0.000 2.425 76 L HA 0.287 4.626 4.340 -0.001 0.000 0.215 76 L C 2.227 179.106 176.870 0.016 0.000 1.065 76 L CA 1.602 56.443 54.840 0.002 0.000 0.842 76 L CB -0.654 41.406 42.059 0.001 0.000 1.033 76 L HN 0.415 nan 8.230 nan 0.000 0.474 77 A N -1.496 121.353 122.820 0.049 0.000 2.456 77 A HA 0.114 4.434 4.320 -0.001 0.000 0.237 77 A C 1.804 179.436 177.584 0.080 0.000 1.217 77 A CA -0.071 52.010 52.037 0.073 0.000 0.962 77 A CB 0.121 19.198 19.000 0.127 0.000 1.079 77 A HN 0.180 nan 8.150 nan 0.000 0.536 78 L N 0.731 121.990 121.223 0.060 0.000 2.017 78 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 78 L C 2.062 178.959 176.870 0.046 0.000 1.073 78 L CA 2.818 57.691 54.840 0.055 0.000 0.745 78 L CB -0.513 41.560 42.059 0.022 0.000 0.894 78 L HN 0.565 nan 8.230 nan 0.000 0.432 79 E N -0.877 119.340 120.200 0.028 0.000 2.058 79 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 79 E C 2.036 178.664 176.600 0.047 0.000 0.997 79 E CA 1.461 57.875 56.400 0.024 0.000 0.801 79 E CB -0.027 29.680 29.700 0.010 0.000 0.746 79 E HN 0.495 nan 8.360 nan 0.000 0.450 80 E N 0.053 120.297 120.200 0.074 0.000 2.077 80 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 80 E C 2.145 178.872 176.600 0.211 0.000 0.989 80 E CA 1.195 57.681 56.400 0.142 0.000 0.800 80 E CB -0.230 29.545 29.700 0.125 0.000 0.746 80 E HN 0.449 nan 8.360 nan 0.000 0.452 81 M N 0.497 120.185 119.600 0.148 0.000 2.117 81 M HA -0.217 4.262 4.480 -0.001 0.000 0.262 81 M C 2.338 178.710 176.300 0.119 0.000 1.065 81 M CA 1.551 56.937 55.300 0.144 0.000 1.114 81 M CB -0.347 32.313 32.600 0.100 0.000 1.361 81 M HN 0.046 nan 8.290 nan 0.000 0.408 82 Q N 0.215 120.057 119.800 0.070 0.000 2.096 82 Q HA -0.234 4.105 4.340 -0.001 0.000 0.204 82 Q C 2.049 178.042 176.000 -0.012 0.000 0.982 82 Q CA 1.555 57.375 55.803 0.029 0.000 0.850 82 Q CB -0.350 28.399 28.738 0.017 0.000 0.901 82 Q HN 0.461 nan 8.270 nan 0.000 0.422 83 K N 0.219 120.591 120.400 -0.046 0.000 2.113 83 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 83 K C 0.834 177.180 176.600 -0.424 0.000 1.047 83 K CA 1.375 57.512 56.287 -0.251 0.000 0.928 83 K CB 0.029 32.325 32.500 -0.340 0.000 0.716 83 K HN 0.254 nan 8.250 nan 0.000 0.446 84 Y N -0.199 120.099 120.300 -0.003 0.000 2.485 84 Y HA 0.222 4.771 4.550 -0.001 0.000 0.260 84 Y C 0.463 176.358 175.900 -0.008 0.000 1.173 84 Y CA -0.443 57.654 58.100 -0.006 0.000 1.252 84 Y CB 0.901 39.358 38.460 -0.005 0.000 1.123 84 Y HN -0.093 nan 8.280 nan 0.000 0.524 85 S N 0.221 115.961 115.700 0.067 0.000 2.549 85 S HA 0.351 4.820 4.470 -0.001 0.000 0.297 85 S C 0.697 175.302 174.600 0.008 0.000 1.115 85 S CA -0.705 57.518 58.200 0.039 0.000 1.059 85 S CB 0.815 64.031 63.200 0.025 0.000 1.046 85 S HN 0.090 nan 8.310 nan 0.000 0.506 86 K N 2.817 123.219 120.400 0.004 0.000 2.358 86 K HA 0.307 4.626 4.320 -0.001 0.000 0.200 86 K C 0.362 176.958 176.600 -0.006 0.000 1.030 86 K CA 0.127 56.412 56.287 -0.004 0.000 1.097 86 K CB -0.397 32.101 32.500 -0.004 0.000 0.862 86 K HN 0.766 nan 8.250 nan 0.000 0.534 87 I N -2.077 118.486 120.570 -0.012 0.000 2.892 87 I HA 0.543 4.713 4.170 -0.001 0.000 0.306 87 I C -2.772 173.340 176.117 -0.009 0.000 1.078 87 I CA -2.949 58.339 61.300 -0.020 0.000 1.032 87 I CB 1.994 39.963 38.000 -0.051 0.000 1.229 87 I HN -0.303 nan 8.210 nan 0.000 0.435 88 P HA 0.334 nan 4.420 nan 0.000 0.268 88 P C -0.911 176.394 177.300 0.008 0.000 1.205 88 P CA 0.311 63.438 63.100 0.045 0.000 0.771 88 P CB 0.527 32.301 31.700 0.123 0.000 0.858 89 I N 2.188 122.778 120.570 0.033 0.000 2.465 89 I HA 0.376 4.545 4.170 -0.001 0.000 0.291 89 I C -0.476 175.678 176.117 0.061 0.000 1.014 89 I CA -1.082 60.228 61.300 0.017 0.000 1.093 89 I CB 2.215 40.224 38.000 0.014 0.000 1.267 89 I HN -0.045 nan 8.210 nan 0.000 0.431 90 V N 4.763 124.716 119.914 0.065 0.000 2.444 90 V HA 0.625 4.744 4.120 -0.001 0.000 0.294 90 V C 0.533 176.656 176.094 0.049 0.000 1.022 90 V CA -0.426 61.932 62.300 0.097 0.000 0.850 90 V CB 1.575 33.531 31.823 0.222 0.000 0.992 90 V HN 0.928 nan 8.190 nan 0.000 0.426 91 G N 2.091 110.894 108.800 0.005 0.000 2.557 91 G HA2 0.510 4.469 3.960 -0.001 0.000 0.302 91 G HA3 0.510 4.469 3.960 -0.001 0.000 0.302 91 G C 0.697 175.582 174.900 -0.024 0.000 1.311 91 G CA 0.106 45.201 45.100 -0.009 0.000 1.030 91 G HN 0.954 nan 8.290 nan 0.000 0.509 92 V N -1.980 117.920 119.914 -0.023 0.000 3.621 92 V HA 0.327 4.446 4.120 -0.001 0.000 0.285 92 V C 1.843 177.927 176.094 -0.017 0.000 1.346 92 V CA 0.217 62.519 62.300 0.005 0.000 1.104 92 V CB -0.737 31.108 31.823 0.037 0.000 0.913 92 V HN 0.580 nan 8.190 nan 0.000 0.432 93 I N -0.059 120.434 120.570 -0.129 0.000 2.270 93 I HA 0.024 4.193 4.170 -0.001 0.000 0.239 93 I C 2.742 178.746 176.117 -0.187 0.000 1.080 93 I CA 0.981 62.106 61.300 -0.292 0.000 1.383 93 I CB -0.173 37.494 38.000 -0.554 0.000 1.097 93 I HN 0.172 nan 8.210 nan 0.000 0.420 94 E N 0.939 121.023 120.200 -0.193 0.000 2.058 94 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 94 E C -0.284 176.219 176.600 -0.162 0.000 0.997 94 E CA 1.568 57.861 56.400 -0.179 0.000 0.801 94 E CB -1.930 27.637 29.700 -0.223 0.000 0.746 94 E HN 0.388 nan 8.360 nan 0.000 0.450 95 P HA -0.069 nan 4.420 nan 0.000 0.217 95 P C 1.438 178.756 177.300 0.030 0.000 1.148 95 P CA 1.425 64.468 63.100 -0.095 0.000 0.828 95 P CB 0.015 31.700 31.700 -0.024 0.000 0.783 96 S N -0.957 114.778 115.700 0.059 0.000 2.383 96 S HA -0.095 4.374 4.470 -0.001 0.000 0.227 96 S C 1.805 176.457 174.600 0.088 0.000 1.026 96 S CA 0.857 59.124 58.200 0.113 0.000 0.981 96 S CB -0.842 62.489 63.200 0.217 0.000 0.818 96 S HN 0.035 nan 8.310 nan 0.000 0.472 97 I N 1.882 122.494 120.570 0.070 0.000 2.208 97 I HA -0.140 4.030 4.170 -0.001 0.000 0.245 97 I C 2.120 178.270 176.117 0.056 0.000 1.097 97 I CA 1.283 62.614 61.300 0.052 0.000 1.363 97 I CB -1.497 36.522 38.000 0.032 0.000 1.051 97 I HN 0.288 nan 8.210 nan 0.000 0.413 98 L N 0.514 121.767 121.223 0.051 0.000 2.056 98 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 98 L C 2.823 179.742 176.870 0.082 0.000 1.078 98 L CA 1.252 56.137 54.840 0.075 0.000 0.749 98 L CB -0.744 41.369 42.059 0.090 0.000 0.901 98 L HN 0.177 nan 8.230 nan 0.000 0.433 99 A N 0.490 123.356 122.820 0.077 0.000 1.908 99 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 99 A C 2.228 179.842 177.584 0.050 0.000 1.181 99 A CA 1.647 53.726 52.037 0.069 0.000 0.627 99 A CB -0.657 18.389 19.000 0.075 0.000 0.818 99 A HN 0.343 nan 8.150 nan 0.000 0.445 100 I N -0.753 119.832 120.570 0.026 0.000 2.179 100 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 100 I C 2.480 178.636 176.117 0.064 0.000 1.088 100 I CA 1.823 63.108 61.300 -0.024 0.000 1.357 100 I CB -0.602 37.302 38.000 -0.161 0.000 1.051 100 I HN 0.358 nan 8.210 nan 0.000 0.409 101 K N 0.588 121.068 120.400 0.132 0.000 2.074 101 K HA -0.208 4.111 4.320 -0.001 0.000 0.209 101 K C 2.262 178.943 176.600 0.135 0.000 1.048 101 K CA 1.580 57.990 56.287 0.204 0.000 0.926 101 K CB -0.166 32.432 32.500 0.163 0.000 0.713 101 K HN 0.282 nan 8.250 nan 0.000 0.444 102 R N 0.378 120.935 120.500 0.094 0.000 2.092 102 R HA -0.113 4.226 4.340 -0.001 0.000 0.231 102 R C 2.169 178.508 176.300 0.064 0.000 1.119 102 R CA 1.380 57.523 56.100 0.071 0.000 0.970 102 R CB -0.015 30.322 30.300 0.061 0.000 0.864 102 R HN 0.329 nan 8.270 nan 0.000 0.440 103 Q N -0.453 119.384 119.800 0.062 0.000 2.396 103 Q HA 0.113 4.452 4.340 -0.001 0.000 0.209 103 Q C -0.357 175.674 176.000 0.051 0.000 0.906 103 Q CA 0.299 56.129 55.803 0.045 0.000 0.927 103 Q CB 1.323 30.078 28.738 0.030 0.000 1.069 103 Q HN 0.021 nan 8.270 nan 0.000 0.523 104 V N 1.305 121.270 119.914 0.085 0.000 2.340 104 V HA 0.123 4.242 4.120 -0.001 0.000 0.277 104 V C 0.086 176.298 176.094 0.196 0.000 1.017 104 V CA -0.190 62.181 62.300 0.118 0.000 0.820 104 V CB 1.431 33.301 31.823 0.078 0.000 1.028 104 V HN 0.035 nan 8.190 nan 0.000 0.436 105 E N 2.129 122.398 120.200 0.115 0.000 2.112 105 E HA -0.059 4.290 4.350 -0.001 0.000 0.190 105 E C 0.895 177.529 176.600 0.057 0.000 0.979 105 E CA 0.663 57.109 56.400 0.076 0.000 0.814 105 E CB 0.118 29.842 29.700 0.041 0.000 0.762 105 E HN 0.778 nan 8.360 nan 0.000 0.460 106 D N 0.012 120.458 120.400 0.078 0.000 2.352 106 D HA 0.022 4.661 4.640 -0.001 0.000 0.245 106 D C 0.403 176.758 176.300 0.092 0.000 1.224 106 D CA -0.041 53.990 54.000 0.053 0.000 0.879 106 D CB 0.745 41.572 40.800 0.045 0.000 1.057 106 D HN -0.253 nan 8.370 nan 0.000 0.491 107 K N 2.273 122.657 120.400 -0.028 0.000 2.360 107 K HA 0.022 4.341 4.320 -0.001 0.000 0.201 107 K C 0.825 177.459 176.600 0.056 0.000 1.046 107 K CA 0.617 56.831 56.287 -0.122 0.000 0.945 107 K CB 0.045 32.397 32.500 -0.247 0.000 0.750 107 K HN 0.444 nan 8.250 nan 0.000 0.464 108 N N 0.107 118.837 118.700 0.051 0.000 2.230 108 N HA 0.080 4.819 4.740 -0.001 0.000 0.202 108 N C -0.426 175.116 175.510 0.053 0.000 1.119 108 N CA 0.052 53.131 53.050 0.049 0.000 0.851 108 N CB 0.536 39.034 38.487 0.017 0.000 0.990 108 N HN -0.012 nan 8.380 nan 0.000 0.497 109 A N 2.944 125.812 122.820 0.080 0.000 2.524 109 A HA 0.173 4.492 4.320 -0.001 0.000 0.250 109 A C -2.059 175.533 177.584 0.013 0.000 1.078 109 A CA -0.770 51.291 52.037 0.040 0.000 0.761 109 A CB -0.163 18.866 19.000 0.049 0.000 1.012 109 A HN -0.007 nan 8.150 nan 0.000 0.500 110 P HA 0.154 nan 4.420 nan 0.000 0.264 110 P C -0.662 176.579 177.300 -0.098 0.000 1.229 110 P CA 0.681 63.744 63.100 -0.062 0.000 0.780 110 P CB 0.101 31.746 31.700 -0.092 0.000 0.808 111 I N 4.406 124.923 120.570 -0.089 0.000 2.359 111 I HA 0.274 4.443 4.170 -0.001 0.000 0.294 111 I C 0.391 176.436 176.117 -0.120 0.000 0.987 111 I CA -0.986 60.238 61.300 -0.126 0.000 1.225 111 I CB 1.469 39.380 38.000 -0.149 0.000 1.366 111 I HN 0.161 nan 8.210 nan 0.000 0.466 112 L N 8.305 129.438 121.223 -0.150 0.000 2.305 112 L HA 0.504 4.843 4.340 -0.001 0.000 0.284 112 L C -0.631 176.176 176.870 -0.105 0.000 1.013 112 L CA -0.404 54.362 54.840 -0.123 0.000 0.819 112 L CB 1.532 43.487 42.059 -0.173 0.000 1.227 112 L HN 0.288 nan 8.230 nan 0.000 0.417 113 V N 6.493 126.368 119.914 -0.064 0.000 2.406 113 V HA 0.390 4.510 4.120 -0.001 0.000 0.272 113 V C 0.184 176.266 176.094 -0.021 0.000 1.043 113 V CA -0.511 61.721 62.300 -0.114 0.000 0.915 113 V CB 0.969 32.726 31.823 -0.110 0.000 0.988 113 V HN 0.590 nan 8.190 nan 0.000 0.466 114 L N 4.912 126.135 121.223 -0.000 0.000 2.307 114 L HA 0.955 5.294 4.340 -0.001 0.000 0.284 114 L C 0.588 177.592 176.870 0.224 0.000 1.023 114 L CA -0.079 54.851 54.840 0.149 0.000 0.810 114 L CB 1.626 43.848 42.059 0.272 0.000 1.231 114 L HN 0.834 nan 8.230 nan 0.000 0.423 115 G N 0.428 109.359 108.800 0.218 0.000 2.606 115 G HA2 0.474 4.434 3.960 -0.001 0.000 0.300 115 G HA3 0.474 4.434 3.960 -0.001 0.000 0.300 115 G C -0.687 174.264 174.900 0.085 0.000 1.360 115 G CA -0.327 44.847 45.100 0.122 0.000 0.783 115 G HN 0.530 nan 8.290 nan 0.000 0.484 116 T N -1.540 113.015 114.554 0.001 0.000 2.748 116 T HA 0.184 4.533 4.350 -0.001 0.000 0.304 116 T C 1.504 176.199 174.700 -0.008 0.000 1.041 116 T CA 0.633 62.730 62.100 -0.005 0.000 1.033 116 T CB 1.264 70.119 68.868 -0.022 0.000 0.995 116 T HN 0.729 nan 8.240 nan 0.000 0.536 117 K N 0.603 120.997 120.400 -0.011 0.000 2.044 117 K HA -0.160 4.159 4.320 -0.001 0.000 0.210 117 K C 2.472 179.067 176.600 -0.009 0.000 1.049 117 K CA 1.528 57.809 56.287 -0.009 0.000 0.927 117 K CB -0.903 31.599 32.500 0.004 0.000 0.713 117 K HN 0.741 nan 8.250 nan 0.000 0.443 118 A N 0.197 123.017 122.820 0.001 0.000 1.898 118 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 118 A C 2.190 179.771 177.584 -0.005 0.000 1.181 118 A CA 2.085 54.121 52.037 -0.003 0.000 0.620 118 A CB -0.975 18.030 19.000 0.010 0.000 0.819 118 A HN 0.442 nan 8.150 nan 0.000 0.442 119 T N 0.491 115.051 114.554 0.009 0.000 2.684 119 T HA -0.119 4.230 4.350 -0.001 0.000 0.267 119 T C 1.766 176.477 174.700 0.018 0.000 1.036 119 T CA 1.548 63.667 62.100 0.032 0.000 1.148 119 T CB -0.261 68.650 68.868 0.071 0.000 0.863 119 T HN 0.299 nan 8.240 nan 0.000 0.436 120 I N 1.237 121.797 120.570 -0.017 0.000 2.286 120 I HA -0.061 4.108 4.170 -0.001 0.000 0.245 120 I C 2.565 178.575 176.117 -0.178 0.000 1.104 120 I CA 1.178 62.418 61.300 -0.101 0.000 1.397 120 I CB -1.356 36.593 38.000 -0.085 0.000 1.072 120 I HN 0.240 nan 8.210 nan 0.000 0.417 121 Q N 1.664 121.404 119.800 -0.101 0.000 2.170 121 Q HA -0.176 4.163 4.340 -0.001 0.000 0.203 121 Q C 2.267 178.221 176.000 -0.077 0.000 0.976 121 Q CA 2.255 58.007 55.803 -0.086 0.000 0.858 121 Q CB -0.378 28.334 28.738 -0.043 0.000 0.907 121 Q HN 0.558 nan 8.270 nan 0.000 0.433 122 S N -0.489 115.174 115.700 -0.062 0.000 2.447 122 S HA -0.089 4.380 4.470 -0.001 0.000 0.233 122 S C 0.788 175.355 174.600 -0.054 0.000 1.006 122 S CA 0.699 58.869 58.200 -0.049 0.000 0.957 122 S CB -0.260 62.916 63.200 -0.040 0.000 0.773 122 S HN 0.554 nan 8.310 nan 0.000 0.507 123 N N 0.743 119.396 118.700 -0.078 0.000 2.708 123 N HA -0.218 4.521 4.740 -0.001 0.000 0.251 123 N C 0.880 176.379 175.510 -0.019 0.000 1.123 123 N CA 0.880 53.895 53.050 -0.059 0.000 0.739 123 N CB -1.671 36.792 38.487 -0.040 0.000 1.113 123 N HN 0.679 nan 8.380 nan 0.000 0.561 124 A N -0.431 122.363 122.820 -0.042 0.000 1.883 124 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 124 A C 1.896 179.412 177.584 -0.114 0.000 1.186 124 A CA 1.759 53.731 52.037 -0.108 0.000 0.624 124 A CB -0.664 18.217 19.000 -0.199 0.000 0.822 124 A HN 0.478 nan 8.150 nan 0.000 0.444 125 Y N 0.336 120.621 120.300 -0.025 0.000 2.133 125 Y HA -0.208 4.341 4.550 -0.001 0.000 0.287 125 Y C 2.389 178.290 175.900 0.002 0.000 1.134 125 Y CA 1.725 59.816 58.100 -0.015 0.000 1.133 125 Y CB -0.464 37.988 38.460 -0.013 0.000 0.987 125 Y HN 0.374 nan 8.280 nan 0.000 0.502 126 D N -0.332 120.173 120.400 0.176 0.000 2.104 126 D HA -0.193 4.446 4.640 -0.001 0.000 0.194 126 D C 1.723 178.082 176.300 0.097 0.000 0.994 126 D CA 1.575 55.657 54.000 0.136 0.000 0.830 126 D CB -0.423 40.466 40.800 0.148 0.000 0.959 126 D HN 0.246 nan 8.370 nan 0.000 0.452 127 N N 0.512 119.249 118.700 0.061 0.000 2.069 127 N HA -0.130 4.609 4.740 -0.001 0.000 0.191 127 N C 1.724 177.261 175.510 0.045 0.000 1.031 127 N CA 1.467 54.542 53.050 0.041 0.000 0.852 127 N CB -0.615 37.880 38.487 0.013 0.000 1.018 127 N HN 0.199 nan 8.380 nan 0.000 0.423 128 A N 1.050 123.890 122.820 0.034 0.000 1.902 128 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 128 A C 2.410 180.048 177.584 0.090 0.000 1.181 128 A CA 0.945 53.003 52.037 0.035 0.000 0.623 128 A CB -0.744 18.250 19.000 -0.010 0.000 0.818 128 A HN 0.216 nan 8.150 nan 0.000 0.443 129 L N -0.889 120.404 121.223 0.117 0.000 2.056 129 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 129 L C 2.583 179.602 176.870 0.248 0.000 1.078 129 L CA 1.643 56.592 54.840 0.180 0.000 0.749 129 L CB -0.369 41.749 42.059 0.098 0.000 0.901 129 L HN 0.336 nan 8.230 nan 0.000 0.433 130 K N -0.273 120.221 120.400 0.155 0.000 2.057 130 K HA -0.256 4.063 4.320 -0.001 0.000 0.207 130 K C 2.102 178.753 176.600 0.085 0.000 1.049 130 K CA 1.478 57.836 56.287 0.118 0.000 0.931 130 K CB -0.145 32.405 32.500 0.083 0.000 0.714 130 K HN 0.122 nan 8.250 nan 0.000 0.440 131 Q N 1.009 120.854 119.800 0.075 0.000 2.234 131 Q HA -0.164 4.175 4.340 -0.001 0.000 0.206 131 Q C 1.255 177.285 176.000 0.051 0.000 0.980 131 Q CA 1.487 57.320 55.803 0.050 0.000 0.869 131 Q CB 0.144 28.905 28.738 0.039 0.000 0.912 131 Q HN 0.160 nan 8.270 nan 0.000 0.436 132 Q N -1.087 118.771 119.800 0.097 0.000 2.246 132 Q HA 0.259 4.598 4.340 -0.001 0.000 0.202 132 Q C 0.681 176.645 176.000 -0.060 0.000 0.883 132 Q CA 0.624 56.477 55.803 0.083 0.000 0.952 132 Q CB 0.802 29.668 28.738 0.214 0.000 1.078 132 Q HN 0.557 nan 8.270 nan 0.000 0.493 133 G N 0.285 109.050 108.800 -0.060 0.000 2.175 133 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.244 133 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.244 133 G C -0.299 174.459 174.900 -0.237 0.000 0.982 133 G CA -0.391 44.608 45.100 -0.169 0.000 0.641 133 G HN 0.328 nan 8.290 nan 0.000 0.527 134 Y N -0.010 120.299 120.300 0.014 0.000 2.377 134 Y HA 0.536 5.085 4.550 -0.001 0.000 0.330 134 Y C 1.716 177.623 175.900 0.011 0.000 1.108 134 Y CA 0.054 58.161 58.100 0.012 0.000 1.308 134 Y CB 0.840 39.310 38.460 0.017 0.000 1.216 134 Y HN 0.052 nan 8.280 nan 0.000 0.518 135 L N 2.018 123.319 121.223 0.130 0.000 2.731 135 L HA 0.220 4.559 4.340 -0.001 0.000 0.240 135 L C 0.475 177.383 176.870 0.063 0.000 1.120 135 L CA 0.100 54.982 54.840 0.069 0.000 0.913 135 L CB 0.261 42.336 42.059 0.027 0.000 1.213 135 L HN 0.528 nan 8.230 nan 0.000 0.515 136 N N 1.410 120.160 118.700 0.082 0.000 2.841 136 N HA 0.395 5.134 4.740 -0.001 0.000 0.257 136 N C -1.207 174.319 175.510 0.027 0.000 1.396 136 N CA -0.136 52.939 53.050 0.041 0.000 0.823 136 N CB 0.487 38.992 38.487 0.030 0.000 1.162 136 N HN 0.052 nan 8.380 nan 0.000 0.503 137 I N 0.549 121.134 120.570 0.025 0.000 2.406 137 I HA 0.373 4.542 4.170 -0.001 0.000 0.290 137 I C 0.040 176.144 176.117 -0.023 0.000 0.999 137 I CA -0.474 60.834 61.300 0.013 0.000 1.124 137 I CB 1.888 39.924 38.000 0.060 0.000 1.289 137 I HN 0.065 nan 8.210 nan 0.000 0.441 138 S N 4.382 120.050 115.700 -0.053 0.000 2.607 138 S HA 0.625 5.094 4.470 -0.001 0.000 0.303 138 S C -0.935 173.630 174.600 -0.059 0.000 1.086 138 S CA -0.707 57.420 58.200 -0.122 0.000 0.995 138 S CB 1.431 64.565 63.200 -0.110 0.000 1.084 138 S HN 0.723 nan 8.310 nan 0.000 0.507 139 H N -0.018 119.047 119.070 -0.009 0.000 2.961 139 H HA 0.809 5.364 4.556 -0.001 0.000 0.371 139 H C -1.955 173.368 175.328 -0.008 0.000 1.190 139 H CA -1.036 55.005 56.048 -0.011 0.000 1.138 139 H CB 1.381 31.145 29.762 0.004 0.000 1.816 139 H HN 0.455 nan 8.280 nan 0.000 0.551 140 L N 1.976 123.296 121.223 0.162 0.000 2.562 140 L HA 0.546 4.885 4.340 -0.001 0.000 0.266 140 L C -1.006 175.838 176.870 -0.043 0.000 0.949 140 L CA -0.293 54.581 54.840 0.057 0.000 0.879 140 L CB 1.781 43.859 42.059 0.031 0.000 1.278 140 L HN 0.928 nan 8.230 nan 0.000 0.404 141 A N 2.640 125.411 122.820 -0.081 0.000 2.437 141 A HA 0.506 4.825 4.320 -0.001 0.000 0.303 141 A C 0.546 177.819 177.584 -0.519 0.000 1.324 141 A CA 0.296 52.231 52.037 -0.169 0.000 0.983 141 A CB -0.583 18.372 19.000 -0.075 0.000 1.142 141 A HN 0.779 nan 8.150 nan 0.000 0.541 142 T N 0.577 114.679 114.554 -0.752 0.000 3.540 142 T HA 0.238 4.587 4.350 -0.001 0.000 0.269 142 T C 1.089 175.198 174.700 -0.985 0.000 1.481 142 T CA 0.043 61.089 62.100 -1.756 0.000 1.224 142 T CB 0.010 67.613 68.868 -2.109 0.000 1.192 142 T HN 0.402 nan 8.240 nan 0.000 0.756 143 S N 1.448 116.856 115.700 -0.486 0.000 2.370 143 S HA -0.040 4.429 4.470 -0.001 0.000 0.226 143 S C 1.802 176.422 174.600 0.034 0.000 1.033 143 S CA 0.972 59.120 58.200 -0.086 0.000 1.011 143 S CB -0.354 62.853 63.200 0.012 0.000 0.852 143 S HN 0.618 nan 8.310 nan 0.000 0.457 144 L N 0.376 121.684 121.223 0.142 0.000 2.376 144 L HA 0.033 4.373 4.340 -0.001 0.000 0.219 144 L C 1.872 178.926 176.870 0.306 0.000 1.133 144 L CA 0.652 55.623 54.840 0.219 0.000 0.816 144 L CB -0.588 41.613 42.059 0.236 0.000 0.933 144 L HN 0.327 nan 8.230 nan 0.000 0.449 145 F N -0.594 119.421 119.950 0.107 0.000 2.161 145 F HA -0.271 4.255 4.527 -0.001 0.000 0.300 145 F C 2.430 178.328 175.800 0.164 0.000 1.089 145 F CA 0.644 58.679 58.000 0.059 0.000 1.282 145 F CB -0.295 38.601 39.000 -0.173 0.000 1.010 145 F HN -0.082 nan 8.300 nan 0.000 0.485 146 V N 1.004 121.128 119.914 0.350 0.000 2.237 146 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 146 V C -0.406 175.770 176.094 0.136 0.000 1.046 146 V CA 2.037 64.405 62.300 0.114 0.000 1.007 146 V CB -2.063 29.674 31.823 -0.145 0.000 0.638 146 V HN 0.163 nan 8.190 nan 0.000 0.445 147 P HA -0.138 nan 4.420 nan 0.000 0.217 147 P C 2.031 179.417 177.300 0.144 0.000 1.150 147 P CA 1.465 64.641 63.100 0.126 0.000 0.832 147 P CB -0.070 31.688 31.700 0.095 0.000 0.787 148 L N -0.896 120.420 121.223 0.155 0.000 2.013 148 L HA -0.193 4.146 4.340 -0.001 0.000 0.212 148 L C 2.710 179.655 176.870 0.126 0.000 1.073 148 L CA 1.659 56.575 54.840 0.125 0.000 0.753 148 L CB -0.809 41.327 42.059 0.129 0.000 0.890 148 L HN -0.108 nan 8.230 nan 0.000 0.432 149 I N -0.891 119.793 120.570 0.190 0.000 2.315 149 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 149 I C 2.529 178.790 176.117 0.241 0.000 1.117 149 I CA 0.846 62.264 61.300 0.197 0.000 1.404 149 I CB -0.298 37.888 38.000 0.310 0.000 1.071 149 I HN 0.240 nan 8.210 nan 0.000 0.419 150 E N 0.851 121.247 120.200 0.326 0.000 2.118 150 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 150 E C 1.513 178.220 176.600 0.177 0.000 0.992 150 E CA 1.043 57.625 56.400 0.302 0.000 0.804 150 E CB -0.164 29.693 29.700 0.260 0.000 0.741 150 E HN 0.484 nan 8.360 nan 0.000 0.458 151 E N 0.224 120.498 120.200 0.123 0.000 2.445 151 E HA 0.061 4.410 4.350 -0.001 0.000 0.189 151 E C 0.036 176.659 176.600 0.037 0.000 1.069 151 E CA -0.078 56.363 56.400 0.068 0.000 0.871 151 E CB 0.196 29.930 29.700 0.056 0.000 0.991 151 E HN -0.019 nan 8.360 nan 0.000 0.481 152 S N 0.702 116.422 115.700 0.034 0.000 3.641 152 S HA -0.155 4.314 4.470 -0.001 0.000 0.346 152 S C 0.333 174.921 174.600 -0.020 0.000 1.074 152 S CA 0.299 58.489 58.200 -0.018 0.000 1.026 152 S CB -1.085 62.097 63.200 -0.031 0.000 0.908 152 S HN 0.236 nan 8.310 nan 0.000 0.479 153 I N 1.788 122.357 120.570 -0.001 0.000 2.241 153 I HA 0.211 4.380 4.170 -0.001 0.000 0.294 153 I C 0.998 177.099 176.117 -0.028 0.000 1.145 153 I CA 0.184 61.479 61.300 -0.008 0.000 1.261 153 I CB -0.350 37.656 38.000 0.010 0.000 1.475 153 I HN 0.326 nan 8.210 nan 0.000 0.533 154 L N 4.712 125.908 121.223 -0.045 0.000 2.693 154 L HA 0.281 4.620 4.340 -0.001 0.000 0.235 154 L C 0.667 177.506 176.870 -0.052 0.000 1.127 154 L CA 0.067 54.870 54.840 -0.062 0.000 0.914 154 L CB 0.059 42.070 42.059 -0.081 0.000 1.193 154 L HN 0.585 nan 8.230 nan 0.000 0.502 155 E N -1.145 119.032 120.200 -0.038 0.000 2.439 155 E HA 0.652 5.002 4.350 -0.001 0.000 0.279 155 E C -0.374 176.216 176.600 -0.016 0.000 1.077 155 E CA -0.566 55.819 56.400 -0.025 0.000 0.849 155 E CB 1.645 31.333 29.700 -0.021 0.000 1.408 155 E HN -0.071 nan 8.360 nan 0.000 0.457 156 G N 0.484 109.279 108.800 -0.008 0.000 2.655 156 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.680 156 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.680 156 G C 0.195 175.096 174.900 0.002 0.000 1.302 156 G CA 0.023 45.120 45.100 -0.005 0.000 0.872 156 G HN 0.472 nan 8.290 nan 0.000 0.540 157 E N -0.731 119.470 120.200 0.001 0.000 2.150 157 E HA -0.052 4.297 4.350 -0.001 0.000 0.193 157 E C 2.670 179.275 176.600 0.010 0.000 0.985 157 E CA 1.240 57.644 56.400 0.006 0.000 0.814 157 E CB -0.108 29.592 29.700 -0.001 0.000 0.752 157 E HN 0.473 nan 8.360 nan 0.000 0.466 158 L N 0.708 121.933 121.223 0.003 0.000 2.017 158 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 158 L C 2.278 179.154 176.870 0.011 0.000 1.073 158 L CA 1.357 56.199 54.840 0.003 0.000 0.745 158 L CB -0.941 41.118 42.059 -0.000 0.000 0.894 158 L HN 0.148 nan 8.230 nan 0.000 0.432 159 L N -0.204 121.021 121.223 0.003 0.000 2.017 159 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 159 L C 2.520 179.394 176.870 0.006 0.000 1.073 159 L CA 2.199 57.029 54.840 -0.015 0.000 0.745 159 L CB -0.910 41.118 42.059 -0.051 0.000 0.894 159 L HN 0.497 nan 8.230 nan 0.000 0.432 160 E N -0.869 119.353 120.200 0.036 0.000 2.085 160 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 160 E C 1.968 178.640 176.600 0.121 0.000 0.994 160 E CA 2.208 58.666 56.400 0.097 0.000 0.801 160 E CB -0.533 29.224 29.700 0.095 0.000 0.743 160 E HN 0.550 nan 8.360 nan 0.000 0.453 161 T N -0.379 114.223 114.554 0.081 0.000 2.788 161 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 161 T C 2.038 176.791 174.700 0.088 0.000 1.044 161 T CA 1.219 63.375 62.100 0.093 0.000 1.139 161 T CB -0.811 68.080 68.868 0.039 0.000 0.867 161 T HN 0.373 nan 8.240 nan 0.000 0.454 162 C N 1.137 120.472 119.300 0.059 0.000 2.446 162 C HA 0.093 4.552 4.460 -0.001 0.000 0.277 162 C C 2.713 177.782 174.990 0.132 0.000 1.275 162 C CA 0.452 59.514 59.018 0.074 0.000 1.727 162 C CB -1.237 26.600 27.740 0.162 0.000 2.010 162 C HN 0.525 nan 8.230 nan 0.000 0.486 163 M N -0.572 119.078 119.600 0.083 0.000 2.117 163 M HA -0.145 4.334 4.480 -0.001 0.000 0.262 163 M C 2.127 178.194 176.300 -0.387 0.000 1.065 163 M CA 2.053 57.229 55.300 -0.207 0.000 1.114 163 M CB -0.881 31.606 32.600 -0.189 0.000 1.361 163 M HN 0.551 nan 8.290 nan 0.000 0.408 164 H N -0.435 118.549 119.070 -0.143 0.000 2.353 164 H HA -0.220 4.336 4.556 -0.001 0.000 0.300 164 H C 1.799 177.097 175.328 -0.050 0.000 1.090 164 H CA 2.100 58.143 56.048 -0.008 0.000 1.327 164 H CB -0.352 29.500 29.762 0.150 0.000 1.383 164 H HN 0.390 nan 8.280 nan 0.000 0.508 165 Y N -0.125 120.050 120.300 -0.209 0.000 2.114 165 Y HA -0.344 4.205 4.550 -0.001 0.000 0.282 165 Y C 1.775 177.426 175.900 -0.415 0.000 1.165 165 Y CA 2.130 60.021 58.100 -0.349 0.000 1.148 165 Y CB -0.812 37.381 38.460 -0.444 0.000 0.972 165 Y HN 0.329 nan 8.280 nan 0.000 0.504 166 Y N -1.915 118.116 120.300 -0.448 0.000 2.243 166 Y HA -0.141 4.409 4.550 -0.001 0.000 0.293 166 Y C 2.157 177.855 175.900 -0.336 0.000 1.124 166 Y CA 1.262 59.023 58.100 -0.566 0.000 1.159 166 Y CB -0.394 37.617 38.460 -0.749 0.000 1.008 166 Y HN 0.062 nan 8.280 nan 0.000 0.527 167 F N -1.261 118.607 119.950 -0.135 0.000 2.387 167 F HA -0.126 4.400 4.527 -0.001 0.000 0.294 167 F C 2.230 178.005 175.800 -0.042 0.000 1.093 167 F CA 0.537 58.461 58.000 -0.127 0.000 1.420 167 F CB -0.333 38.347 39.000 -0.533 0.000 1.086 167 F HN -0.093 nan 8.300 nan 0.000 0.531 168 T N 0.794 115.343 114.554 -0.008 0.000 2.684 168 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 168 T C -0.601 174.108 174.700 0.014 0.000 1.036 168 T CA 1.235 63.301 62.100 -0.057 0.000 1.148 168 T CB -1.419 67.224 68.868 -0.376 0.000 0.863 168 T HN 0.112 nan 8.240 nan 0.000 0.436 169 P HA 0.107 nan 4.420 nan 0.000 0.231 169 P C -0.023 177.303 177.300 0.043 0.000 1.158 169 P CA 0.382 63.472 63.100 -0.018 0.000 0.763 169 P CB -0.297 31.354 31.700 -0.081 0.000 0.805 170 L N 0.443 121.733 121.223 0.111 0.000 2.418 170 L HA 0.035 4.374 4.340 -0.001 0.000 0.274 170 L C 1.911 178.849 176.870 0.113 0.000 1.135 170 L CA 0.189 55.102 54.840 0.122 0.000 0.870 170 L CB 0.412 42.590 42.059 0.198 0.000 1.154 170 L HN 0.004 nan 8.230 nan 0.000 0.462 171 E N 3.731 123.966 120.200 0.057 0.000 2.046 171 E HA -0.062 4.287 4.350 -0.001 0.000 0.190 171 E C 0.239 176.863 176.600 0.041 0.000 0.982 171 E CA 0.763 57.193 56.400 0.050 0.000 0.800 171 E CB 0.295 30.006 29.700 0.019 0.000 0.756 171 E HN 0.528 nan 8.360 nan 0.000 0.449 172 I N 1.857 122.427 120.570 -0.000 0.000 2.359 172 I HA 0.142 4.311 4.170 -0.001 0.000 0.294 172 I C -0.445 175.606 176.117 -0.109 0.000 0.987 172 I CA -0.919 60.354 61.300 -0.045 0.000 1.225 172 I CB 1.606 39.571 38.000 -0.059 0.000 1.366 172 I HN 0.063 nan 8.210 nan 0.000 0.466 173 L N 9.704 130.818 121.223 -0.181 0.000 2.361 173 L HA 0.418 4.757 4.340 -0.001 0.000 0.278 173 L C -2.182 174.492 176.870 -0.327 0.000 1.113 173 L CA -1.248 53.378 54.840 -0.358 0.000 0.849 173 L CB -0.053 41.729 42.059 -0.461 0.000 1.155 173 L HN 0.358 nan 8.230 nan 0.000 0.452 174 P HA 0.162 nan 4.420 nan 0.000 0.279 174 P C -0.574 176.519 177.300 -0.345 0.000 1.239 174 P CA -0.200 62.667 63.100 -0.387 0.000 0.789 174 P CB 0.953 32.352 31.700 -0.502 0.000 0.933 175 E N 0.251 120.316 120.200 -0.225 0.000 2.340 175 E HA 0.126 4.475 4.350 -0.001 0.000 0.194 175 E C -0.072 176.433 176.600 -0.158 0.000 0.996 175 E CA 0.364 56.664 56.400 -0.166 0.000 0.869 175 E CB 0.480 30.119 29.700 -0.101 0.000 0.835 175 E HN 0.206 nan 8.360 nan 0.000 0.493 176 V N 1.874 121.681 119.914 -0.178 0.000 2.686 176 V HA 0.369 4.488 4.120 -0.001 0.000 0.306 176 V C -0.751 175.230 176.094 -0.188 0.000 1.065 176 V CA -0.649 61.559 62.300 -0.153 0.000 0.894 176 V CB 2.146 33.893 31.823 -0.127 0.000 1.004 176 V HN 0.047 nan 8.190 nan 0.000 0.424 177 I N 5.140 125.612 120.570 -0.163 0.000 2.418 177 I HA 0.498 4.667 4.170 -0.001 0.000 0.287 177 I C -0.575 175.488 176.117 -0.089 0.000 1.008 177 I CA -0.457 60.752 61.300 -0.150 0.000 1.104 177 I CB 1.998 39.898 38.000 -0.166 0.000 1.264 177 I HN 0.433 nan 8.210 nan 0.000 0.438 178 I N 6.683 127.183 120.570 -0.118 0.000 2.352 178 I HA 0.180 4.350 4.170 -0.001 0.000 0.290 178 I C 0.159 176.239 176.117 -0.063 0.000 1.036 178 I CA -0.412 60.804 61.300 -0.139 0.000 1.336 178 I CB 0.876 38.677 38.000 -0.332 0.000 1.407 178 I HN 0.384 nan 8.210 nan 0.000 0.497 179 L N 7.127 128.365 121.223 0.026 0.000 2.391 179 L HA 0.196 4.536 4.340 -0.001 0.000 0.249 179 L C 1.330 178.222 176.870 0.036 0.000 1.308 179 L CA -0.185 54.749 54.840 0.158 0.000 1.209 179 L CB -0.293 41.863 42.059 0.162 0.000 1.401 179 L HN 0.797 nan 8.230 nan 0.000 0.416 180 G N 0.633 109.406 108.800 -0.044 0.000 3.452 180 G HA2 0.180 4.139 3.960 -0.001 0.000 0.258 180 G HA3 0.180 4.139 3.960 -0.001 0.000 0.258 180 G C -0.169 174.648 174.900 -0.139 0.000 1.305 180 G CA -0.067 44.965 45.100 -0.112 0.000 1.514 180 G HN 0.561 nan 8.290 nan 0.000 0.593 181 C N -0.015 119.070 119.300 -0.358 0.000 3.090 181 C HA 0.498 4.957 4.460 -0.001 0.000 0.347 181 C C 1.966 176.737 174.990 -0.366 0.000 1.147 181 C CA 0.216 58.888 59.018 -0.577 0.000 1.305 181 C CB 0.832 27.683 27.740 -1.482 0.000 1.692 181 C HN 0.540 nan 8.230 nan 0.000 0.506 182 T N 0.907 115.371 114.554 -0.151 0.000 2.760 182 T HA -0.242 4.107 4.350 -0.001 0.000 0.269 182 T C 1.116 175.900 174.700 0.140 0.000 1.047 182 T CA 2.354 64.446 62.100 -0.013 0.000 1.139 182 T CB -0.463 68.386 68.868 -0.032 0.000 0.855 182 T HN 0.910 nan 8.240 nan 0.000 0.471 183 H N -0.142 118.933 119.070 0.007 0.000 2.512 183 H HA 0.368 4.923 4.556 -0.001 0.000 0.279 183 H C 1.722 177.267 175.328 0.361 0.000 0.999 183 H CA 0.266 56.507 56.048 0.320 0.000 1.283 183 H CB -0.444 29.525 29.762 0.345 0.000 1.421 183 H HN 0.499 nan 8.280 nan 0.000 0.554 184 F N 0.365 120.455 119.950 0.234 0.000 2.293 184 F HA -0.048 4.479 4.527 -0.001 0.000 0.300 184 F C -0.562 175.283 175.800 0.075 0.000 1.086 184 F CA -0.120 57.971 58.000 0.151 0.000 1.375 184 F CB -1.032 38.065 39.000 0.162 0.000 1.045 184 F HN 0.206 nan 8.300 nan 0.000 0.516 185 P HA -0.187 nan 4.420 nan 0.000 0.217 185 P C 1.474 178.845 177.300 0.120 0.000 1.148 185 P CA 1.117 64.310 63.100 0.155 0.000 0.828 185 P CB -0.044 31.712 31.700 0.094 0.000 0.783 186 L N -1.011 120.248 121.223 0.060 0.000 2.353 186 L HA -0.109 4.230 4.340 -0.001 0.000 0.220 186 L C 1.881 178.729 176.870 -0.037 0.000 1.133 186 L CA 1.645 56.446 54.840 -0.064 0.000 0.798 186 L CB -1.054 40.854 42.059 -0.251 0.000 0.922 186 L HN 0.121 nan 8.230 nan 0.000 0.445 187 I N -5.734 114.839 120.570 0.005 0.000 3.947 187 I HA 0.413 4.582 4.170 -0.001 0.000 0.327 187 I C 1.851 177.970 176.117 0.003 0.000 1.519 187 I CA 0.085 61.359 61.300 -0.044 0.000 1.122 187 I CB -0.274 37.626 38.000 -0.167 0.000 1.146 187 I HN -0.076 nan 8.210 nan 0.000 0.442 188 A N 1.613 124.471 122.820 0.062 0.000 1.884 188 A HA -0.317 4.002 4.320 -0.001 0.000 0.219 188 A C 2.332 179.965 177.584 0.082 0.000 1.197 188 A CA 2.667 54.761 52.037 0.096 0.000 0.637 188 A CB -0.618 18.458 19.000 0.126 0.000 0.827 188 A HN 0.571 nan 8.150 nan 0.000 0.450 189 Q N -0.330 119.507 119.800 0.062 0.000 2.079 189 Q HA -0.130 4.209 4.340 -0.001 0.000 0.200 189 Q C 1.950 177.995 176.000 0.074 0.000 0.974 189 Q CA 1.870 57.710 55.803 0.062 0.000 0.840 189 Q CB -0.162 28.601 28.738 0.042 0.000 0.898 189 Q HN 0.574 nan 8.270 nan 0.000 0.430 190 K N 0.101 120.533 120.400 0.053 0.000 2.097 190 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 190 K C 2.144 178.829 176.600 0.142 0.000 1.049 190 K CA 1.272 57.600 56.287 0.069 0.000 0.933 190 K CB -0.398 32.106 32.500 0.006 0.000 0.717 190 K HN 0.360 nan 8.250 nan 0.000 0.442 191 I N 1.281 121.935 120.570 0.140 0.000 2.202 191 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 191 I C 2.313 178.621 176.117 0.318 0.000 1.091 191 I CA 1.230 62.679 61.300 0.249 0.000 1.368 191 I CB -0.278 37.856 38.000 0.223 0.000 1.058 191 I HN 0.221 nan 8.210 nan 0.000 0.410 192 E N 0.908 121.239 120.200 0.219 0.000 2.038 192 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 192 E C 2.310 179.046 176.600 0.226 0.000 1.000 192 E CA 1.408 57.930 56.400 0.203 0.000 0.803 192 E CB -0.463 29.311 29.700 0.123 0.000 0.750 192 E HN 0.605 nan 8.360 nan 0.000 0.448 193 G N 0.609 109.516 108.800 0.178 0.000 2.469 193 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.219 193 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.219 193 G C 1.410 176.423 174.900 0.188 0.000 1.150 193 G CA 1.127 46.318 45.100 0.152 0.000 0.763 193 G HN 0.308 nan 8.290 nan 0.000 0.561 194 Y N 0.531 120.896 120.300 0.108 0.000 2.128 194 Y HA -0.134 4.415 4.550 -0.001 0.000 0.284 194 Y C 2.418 178.335 175.900 0.029 0.000 1.154 194 Y CA 1.992 60.120 58.100 0.046 0.000 1.149 194 Y CB -0.266 38.125 38.460 -0.114 0.000 0.976 194 Y HN 0.189 nan 8.280 nan 0.000 0.505 195 F N -1.419 118.727 119.950 0.326 0.000 2.187 195 F HA -0.164 4.362 4.527 -0.001 0.000 0.295 195 F C 2.401 178.342 175.800 0.235 0.000 1.091 195 F CA 1.115 59.294 58.000 0.298 0.000 1.308 195 F CB -0.603 38.455 39.000 0.097 0.000 1.030 195 F HN 0.110 nan 8.300 nan 0.000 0.487 196 M N 0.769 120.555 119.600 0.309 0.000 2.088 196 M HA -0.158 4.321 4.480 -0.001 0.000 0.256 196 M C 2.299 178.672 176.300 0.123 0.000 1.071 196 M CA 2.226 57.636 55.300 0.182 0.000 1.097 196 M CB -1.316 31.363 32.600 0.132 0.000 1.315 196 M HN 0.134 nan 8.290 nan 0.000 0.406 197 G N -2.603 106.238 108.800 0.069 0.000 2.395 197 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.214 197 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.214 197 G C 1.214 176.024 174.900 -0.150 0.000 1.177 197 G CA 0.759 45.830 45.100 -0.049 0.000 0.794 197 G HN 0.580 nan 8.290 nan 0.000 0.532 198 H N -0.890 118.012 119.070 -0.281 0.000 2.457 198 H HA 0.136 4.691 4.556 -0.001 0.000 0.294 198 H C 1.386 176.409 175.328 -0.508 0.000 1.064 198 H CA 1.043 56.803 56.048 -0.480 0.000 1.330 198 H CB -0.005 29.255 29.762 -0.837 0.000 1.395 198 H HN 0.440 nan 8.280 nan 0.000 0.541 199 F N -1.390 118.582 119.950 0.036 0.000 2.682 199 F HA 0.414 4.940 4.527 -0.001 0.000 0.308 199 F C 1.210 177.027 175.800 0.029 0.000 1.093 199 F CA 0.366 58.402 58.000 0.060 0.000 1.244 199 F CB 0.497 39.570 39.000 0.121 0.000 1.052 199 F HN 0.022 nan 8.300 nan 0.000 0.573 200 A N 1.231 124.130 122.820 0.131 0.000 2.687 200 A HA -0.236 4.083 4.320 -0.001 0.000 0.299 200 A C 0.107 177.747 177.584 0.092 0.000 1.497 200 A CA 0.258 52.335 52.037 0.067 0.000 0.751 200 A CB -2.626 16.382 19.000 0.013 0.000 1.048 200 A HN 0.366 nan 8.150 nan 0.000 0.464 201 L N -0.455 120.843 121.223 0.125 0.000 2.436 201 L HA 0.317 4.657 4.340 -0.001 0.000 0.265 201 L C -0.004 176.904 176.870 0.062 0.000 1.168 201 L CA -1.336 53.562 54.840 0.097 0.000 0.815 201 L CB 0.094 42.215 42.059 0.104 0.000 1.109 201 L HN 0.304 nan 8.230 nan 0.000 0.462 202 P HA -0.029 nan 4.420 nan 0.000 0.220 202 P C 0.234 177.552 177.300 0.030 0.000 1.152 202 P CA 0.865 63.984 63.100 0.032 0.000 0.812 202 P CB 0.110 31.824 31.700 0.024 0.000 0.792 203 T N -3.067 111.505 114.554 0.031 0.000 2.912 203 T HA 0.550 4.900 4.350 -0.001 0.000 0.299 203 T C -3.127 171.591 174.700 0.030 0.000 1.052 203 T CA -2.249 59.866 62.100 0.026 0.000 0.996 203 T CB 2.410 71.286 68.868 0.014 0.000 1.070 203 T HN -0.161 nan 8.240 nan 0.000 0.465 204 P HA 0.419 nan 4.420 nan 0.000 0.274 204 P C -2.699 174.598 177.300 -0.006 0.000 1.246 204 P CA -1.403 61.721 63.100 0.040 0.000 0.795 204 P CB -0.774 30.958 31.700 0.053 0.000 1.006 205 P HA 0.150 nan 4.420 nan 0.000 0.271 205 P C -0.315 176.946 177.300 -0.066 0.000 1.218 205 P CA -0.353 62.681 63.100 -0.111 0.000 0.780 205 P CB 0.172 31.721 31.700 -0.252 0.000 0.901 206 L N 3.553 124.738 121.223 -0.064 0.000 2.462 206 L HA 0.143 4.482 4.340 -0.001 0.000 0.272 206 L C -0.819 176.029 176.870 -0.037 0.000 1.166 206 L CA 0.571 55.390 54.840 -0.035 0.000 0.880 206 L CB -0.458 41.581 42.059 -0.032 0.000 1.142 206 L HN 0.179 nan 8.230 nan 0.000 0.473 207 L N 6.344 127.568 121.223 0.001 0.000 2.317 207 L HA 0.449 4.788 4.340 -0.001 0.000 0.281 207 L C -0.484 176.416 176.870 0.049 0.000 1.024 207 L CA -0.800 54.053 54.840 0.022 0.000 0.810 207 L CB 1.701 43.797 42.059 0.062 0.000 1.240 207 L HN 0.489 nan 8.230 nan 0.000 0.427 208 I N 2.850 123.446 120.570 0.043 0.000 2.321 208 I HA 0.236 4.406 4.170 -0.001 0.000 0.291 208 I C 0.071 176.263 176.117 0.126 0.000 0.998 208 I CA -0.301 61.042 61.300 0.071 0.000 1.227 208 I CB 1.024 39.039 38.000 0.025 0.000 1.368 208 I HN 0.525 nan 8.210 nan 0.000 0.466 209 H N 5.625 124.732 119.070 0.062 0.000 2.552 209 H HA 0.292 4.847 4.556 -0.001 0.000 0.311 209 H C 0.603 175.986 175.328 0.091 0.000 1.071 209 H CA -0.009 56.089 56.048 0.085 0.000 1.307 209 H CB 1.586 31.398 29.762 0.083 0.000 1.416 209 H HN 0.584 nan 8.280 nan 0.000 0.464 210 S N 3.009 118.732 115.700 0.038 0.000 2.383 210 S HA -0.154 4.315 4.470 -0.001 0.000 0.229 210 S C 2.216 176.941 174.600 0.208 0.000 1.030 210 S CA 1.263 59.527 58.200 0.108 0.000 1.002 210 S CB -0.180 63.044 63.200 0.039 0.000 0.829 210 S HN 0.853 nan 8.310 nan 0.000 0.467 211 G N 1.989 110.984 108.800 0.326 0.000 2.421 211 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 211 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 211 G C 1.036 176.122 174.900 0.309 0.000 1.171 211 G CA 1.029 46.358 45.100 0.382 0.000 0.775 211 G HN 0.398 nan 8.290 nan 0.000 0.543 212 D N 1.075 121.671 120.400 0.327 0.000 2.117 212 D HA -0.024 4.616 4.640 -0.001 0.000 0.198 212 D C 2.831 179.217 176.300 0.143 0.000 0.982 212 D CA 1.187 55.258 54.000 0.118 0.000 0.828 212 D CB -0.484 40.316 40.800 -0.000 0.000 0.967 212 D HN 0.302 nan 8.370 nan 0.000 0.464 213 A N 1.146 124.072 122.820 0.177 0.000 1.877 213 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 213 A C 2.316 180.006 177.584 0.176 0.000 1.186 213 A CA 0.896 53.026 52.037 0.154 0.000 0.620 213 A CB -0.800 18.285 19.000 0.142 0.000 0.822 213 A HN 0.265 nan 8.150 nan 0.000 0.443 214 I N -0.453 120.229 120.570 0.187 0.000 2.394 214 I HA -0.179 3.991 4.170 -0.001 0.000 0.251 214 I C 2.174 178.439 176.117 0.247 0.000 1.136 214 I CA 1.029 62.463 61.300 0.224 0.000 1.425 214 I CB 0.016 38.133 38.000 0.195 0.000 1.079 214 I HN 0.170 nan 8.210 nan 0.000 0.425 215 V N 1.190 121.216 119.914 0.186 0.000 2.287 215 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 215 V C 2.278 178.441 176.094 0.115 0.000 1.053 215 V CA 2.279 64.660 62.300 0.135 0.000 1.027 215 V CB -0.706 31.169 31.823 0.087 0.000 0.646 215 V HN 0.480 nan 8.190 nan 0.000 0.447 216 E N -1.000 119.274 120.200 0.124 0.000 2.058 216 E HA -0.283 4.067 4.350 -0.001 0.000 0.194 216 E C 2.117 178.792 176.600 0.125 0.000 0.997 216 E CA 1.937 58.399 56.400 0.103 0.000 0.801 216 E CB -0.343 29.420 29.700 0.106 0.000 0.746 216 E HN 0.742 nan 8.360 nan 0.000 0.450 217 Y N 1.359 121.701 120.300 0.070 0.000 2.145 217 Y HA -0.214 4.335 4.550 -0.001 0.000 0.286 217 Y C 1.919 177.878 175.900 0.099 0.000 1.145 217 Y CA 1.474 59.617 58.100 0.072 0.000 1.148 217 Y CB -0.219 38.291 38.460 0.083 0.000 0.981 217 Y HN -0.053 nan 8.280 nan 0.000 0.507 218 L N -0.065 121.224 121.223 0.109 0.000 2.046 218 L HA -0.276 4.063 4.340 -0.001 0.000 0.208 218 L C 2.570 179.464 176.870 0.040 0.000 1.077 218 L CA 1.645 56.567 54.840 0.136 0.000 0.747 218 L CB -0.732 41.493 42.059 0.276 0.000 0.896 218 L HN 0.296 nan 8.230 nan 0.000 0.432 219 Q N -0.354 119.442 119.800 -0.007 0.000 2.045 219 Q HA -0.308 4.031 4.340 -0.001 0.000 0.206 219 Q C 2.309 178.266 176.000 -0.072 0.000 0.991 219 Q CA 2.040 57.819 55.803 -0.040 0.000 0.851 219 Q CB -0.175 28.544 28.738 -0.031 0.000 0.911 219 Q HN 0.554 nan 8.270 nan 0.000 0.418 220 Q N 0.232 119.962 119.800 -0.117 0.000 1.990 220 Q HA -0.183 4.156 4.340 -0.001 0.000 0.200 220 Q C 2.090 177.938 176.000 -0.254 0.000 0.980 220 Q CA 1.273 56.985 55.803 -0.151 0.000 0.832 220 Q CB -0.067 28.594 28.738 -0.128 0.000 0.897 220 Q HN 0.015 nan 8.270 nan 0.000 0.427 221 K N 0.180 120.297 120.400 -0.472 0.000 2.074 221 K HA -0.174 4.145 4.320 -0.001 0.000 0.209 221 K C 0.627 176.782 176.600 -0.740 0.000 1.048 221 K CA 1.579 57.426 56.287 -0.733 0.000 0.926 221 K CB -0.107 31.660 32.500 -1.222 0.000 0.713 221 K HN 0.277 nan 8.250 nan 0.000 0.444 222 Y N -0.641 119.578 120.300 -0.135 0.000 2.681 222 Y HA 0.449 4.999 4.550 -0.001 0.000 0.267 222 Y C 0.324 176.192 175.900 -0.053 0.000 1.166 222 Y CA -0.113 57.952 58.100 -0.058 0.000 1.209 222 Y CB 0.165 38.625 38.460 0.001 0.000 1.161 222 Y HN 0.123 nan 8.280 nan 0.000 0.534 223 A N 0.710 123.521 122.820 -0.016 0.000 2.596 223 A HA -0.255 4.064 4.320 -0.001 0.000 0.300 223 A C -0.188 177.396 177.584 -0.001 0.000 1.495 223 A CA 0.481 52.508 52.037 -0.018 0.000 0.769 223 A CB -2.202 16.790 19.000 -0.014 0.000 1.047 223 A HN 0.529 nan 8.150 nan 0.000 0.436 224 L N -0.165 121.055 121.223 -0.006 0.000 2.290 224 L HA 0.287 4.626 4.340 -0.001 0.000 0.284 224 L C 0.887 177.721 176.870 -0.060 0.000 1.078 224 L CA -0.113 54.703 54.840 -0.040 0.000 0.815 224 L CB 1.000 43.004 42.059 -0.091 0.000 1.162 224 L HN 0.381 nan 8.230 nan 0.000 0.435 225 K N 2.148 122.514 120.400 -0.058 0.000 2.090 225 K HA 0.216 4.536 4.320 -0.001 0.000 0.250 225 K C -0.096 176.454 176.600 -0.083 0.000 1.004 225 K CA -0.483 55.769 56.287 -0.057 0.000 0.919 225 K CB 0.703 33.180 32.500 -0.038 0.000 1.045 225 K HN 0.440 nan 8.250 nan 0.000 0.471 226 N N 1.940 120.597 118.700 -0.072 0.000 3.052 226 N HA -0.006 4.733 4.740 -0.001 0.000 0.302 226 N C -0.387 175.083 175.510 -0.067 0.000 1.332 226 N CA -0.197 52.804 53.050 -0.082 0.000 1.129 226 N CB -0.046 38.401 38.487 -0.066 0.000 1.436 226 N HN 0.449 nan 8.380 nan 0.000 0.536 227 N N -0.580 118.082 118.700 -0.063 0.000 2.184 227 N HA 0.139 4.878 4.740 -0.001 0.000 0.234 227 N C -0.060 175.429 175.510 -0.035 0.000 1.282 227 N CA -0.412 52.613 53.050 -0.042 0.000 0.877 227 N CB 0.024 38.494 38.487 -0.029 0.000 1.184 227 N HN 0.101 nan 8.380 nan 0.000 0.510 228 A N 0.772 123.562 122.820 -0.050 0.000 2.292 228 A HA 0.448 4.767 4.320 -0.001 0.000 0.265 228 A C 0.818 178.391 177.584 -0.019 0.000 1.133 228 A CA -0.190 51.831 52.037 -0.026 0.000 0.807 228 A CB -0.139 18.841 19.000 -0.033 0.000 1.102 228 A HN 0.590 nan 8.150 nan 0.000 0.502 229 C N -1.069 118.238 119.300 0.011 0.000 2.657 229 C HA 0.366 4.825 4.460 -0.001 0.000 0.420 229 C C 1.780 176.750 174.990 -0.033 0.000 1.323 229 C CA 0.112 59.142 59.018 0.020 0.000 1.894 229 C CB -0.882 26.899 27.740 0.068 0.000 2.681 229 C HN 0.802 nan 8.230 nan 0.000 0.613 230 T N 0.574 115.080 114.554 -0.081 0.000 2.833 230 T HA -0.068 4.281 4.350 -0.001 0.000 0.269 230 T C 0.220 174.613 174.700 -0.511 0.000 1.054 230 T CA 1.638 63.551 62.100 -0.311 0.000 1.135 230 T CB -0.352 68.295 68.868 -0.369 0.000 0.869 230 T HN 0.722 nan 8.240 nan 0.000 0.466 231 F N 2.567 122.538 119.950 0.035 0.000 2.564 231 F HA 0.347 4.873 4.527 -0.001 0.000 0.361 231 F C -2.161 173.667 175.800 0.046 0.000 1.161 231 F CA -2.432 55.593 58.000 0.041 0.000 1.198 231 F CB 1.045 40.066 39.000 0.036 0.000 1.424 231 F HN -0.052 nan 8.300 nan 0.000 0.517 232 P HA 0.109 nan 4.420 nan 0.000 0.277 232 P C -0.764 176.614 177.300 0.131 0.000 1.271 232 P CA -0.734 62.446 63.100 0.132 0.000 0.795 232 P CB 1.090 32.858 31.700 0.113 0.000 1.101 233 K N 0.564 121.026 120.400 0.104 0.000 2.402 233 K HA 0.270 4.589 4.320 -0.001 0.000 0.285 233 K C -0.948 175.687 176.600 0.059 0.000 1.054 233 K CA -0.217 56.121 56.287 0.086 0.000 1.001 233 K CB -0.272 32.276 32.500 0.079 0.000 0.946 233 K HN 0.141 nan 8.250 nan 0.000 0.473 234 V N 4.827 124.756 119.914 0.026 0.000 2.448 234 V HA 0.273 4.392 4.120 -0.001 0.000 0.295 234 V C -0.420 175.574 176.094 -0.168 0.000 1.025 234 V CA -0.804 61.432 62.300 -0.107 0.000 0.859 234 V CB 1.550 33.252 31.823 -0.203 0.000 0.988 234 V HN 0.807 nan 8.190 nan 0.000 0.431 235 E N 3.525 123.625 120.200 -0.167 0.000 2.183 235 E HA 0.565 4.914 4.350 -0.001 0.000 0.271 235 E C -1.602 174.871 176.600 -0.210 0.000 0.919 235 E CA -0.479 55.877 56.400 -0.072 0.000 0.781 235 E CB 2.241 32.049 29.700 0.180 0.000 1.140 235 E HN 0.525 nan 8.360 nan 0.000 0.402 236 F N 2.271 122.238 119.950 0.028 0.000 2.444 236 F HA 0.350 4.876 4.527 -0.001 0.000 0.342 236 F C 0.523 176.247 175.800 -0.127 0.000 1.121 236 F CA -0.560 57.497 58.000 0.095 0.000 0.997 236 F CB 1.115 40.150 39.000 0.057 0.000 1.130 236 F HN 0.306 nan 8.300 nan 0.000 0.454 237 H N 1.549 120.865 119.070 0.411 0.000 2.768 237 H HA 0.858 5.413 4.556 -0.001 0.000 0.371 237 H C -1.016 174.425 175.328 0.188 0.000 1.151 237 H CA -1.101 55.118 56.048 0.285 0.000 1.165 237 H CB 2.191 32.112 29.762 0.264 0.000 1.722 237 H HN 0.728 nan 8.280 nan 0.000 0.543 238 A N 0.642 123.599 122.820 0.227 0.000 2.594 238 A HA 0.362 4.681 4.320 -0.001 0.000 0.295 238 A C 0.618 178.239 177.584 0.061 0.000 1.071 238 A CA -0.148 51.898 52.037 0.015 0.000 0.685 238 A CB 1.206 20.215 19.000 0.015 0.000 1.285 238 A HN 0.694 nan 8.150 nan 0.000 0.405 239 S N 0.651 116.319 115.700 -0.053 0.000 2.446 239 S HA 0.267 4.736 4.470 -0.001 0.000 0.225 239 S C 1.149 175.728 174.600 -0.036 0.000 1.016 239 S CA 0.875 59.083 58.200 0.013 0.000 0.943 239 S CB -0.346 62.846 63.200 -0.013 0.000 0.786 239 S HN 1.521 nan 8.310 nan 0.000 0.508 240 G N 1.050 109.803 108.800 -0.078 0.000 2.509 240 G HA2 0.293 4.252 3.960 -0.001 0.000 0.269 240 G HA3 0.293 4.252 3.960 -0.001 0.000 0.269 240 G C -0.946 173.889 174.900 -0.110 0.000 1.416 240 G CA -0.559 44.475 45.100 -0.110 0.000 1.052 240 G HN 0.268 nan 8.290 nan 0.000 0.542 241 D N -0.338 119.931 120.400 -0.218 0.000 2.382 241 D HA -0.021 4.618 4.640 -0.001 0.000 0.259 241 D C 1.438 177.718 176.300 -0.034 0.000 1.224 241 D CA -0.181 53.690 54.000 -0.215 0.000 0.894 241 D CB 1.560 42.017 40.800 -0.572 0.000 1.127 241 D HN -0.042 nan 8.370 nan 0.000 0.487 242 V N 6.211 126.137 119.914 0.021 0.000 2.626 242 V HA -0.214 3.905 4.120 -0.001 0.000 0.252 242 V C 2.058 178.210 176.094 0.097 0.000 1.067 242 V CA 0.945 63.292 62.300 0.077 0.000 1.081 242 V CB -0.269 31.604 31.823 0.084 0.000 0.686 242 V HN 0.596 nan 8.190 nan 0.000 0.468 243 I N -1.143 119.496 120.570 0.115 0.000 2.226 243 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 243 I C 2.324 178.592 176.117 0.251 0.000 1.100 243 I CA 1.445 62.837 61.300 0.155 0.000 1.374 243 I CB -1.598 36.511 38.000 0.183 0.000 1.057 243 I HN 0.429 nan 8.210 nan 0.000 0.413 244 W N 1.107 122.401 121.300 -0.010 0.000 2.335 244 W HA -0.171 4.488 4.660 -0.001 0.000 0.311 244 W C 2.630 179.146 176.519 -0.004 0.000 1.213 244 W CA 0.791 58.133 57.345 -0.004 0.000 1.274 244 W CB -1.420 28.042 29.460 0.003 0.000 1.148 244 W HN 0.087 nan 8.180 nan 0.000 0.498 245 L N 0.543 121.909 121.223 0.238 0.000 2.017 245 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 245 L C 2.252 179.168 176.870 0.076 0.000 1.073 245 L CA 2.032 56.967 54.840 0.158 0.000 0.745 245 L CB -0.671 41.476 42.059 0.147 0.000 0.894 245 L HN -0.022 nan 8.230 nan 0.000 0.432 246 E N -0.716 119.452 120.200 -0.053 0.000 2.150 246 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 246 E C 2.265 178.703 176.600 -0.270 0.000 0.985 246 E CA 0.838 57.039 56.400 -0.331 0.000 0.814 246 E CB -0.059 29.465 29.700 -0.294 0.000 0.752 246 E HN 0.491 nan 8.360 nan 0.000 0.466 247 R N 0.513 120.949 120.500 -0.107 0.000 2.105 247 R HA -0.145 4.194 4.340 -0.001 0.000 0.239 247 R C 2.322 178.584 176.300 -0.064 0.000 1.135 247 R CA 1.106 57.154 56.100 -0.087 0.000 0.967 247 R CB -0.027 30.235 30.300 -0.063 0.000 0.861 247 R HN 0.132 nan 8.270 nan 0.000 0.442 248 Q N -0.144 119.659 119.800 0.005 0.000 2.137 248 Q HA 0.028 4.367 4.340 -0.001 0.000 0.198 248 Q C 2.164 178.221 176.000 0.096 0.000 0.960 248 Q CA 1.301 57.195 55.803 0.152 0.000 0.847 248 Q CB -0.244 28.646 28.738 0.253 0.000 0.915 248 Q HN 0.314 nan 8.270 nan 0.000 0.448 249 A N 2.063 124.678 122.820 -0.343 0.000 1.873 249 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 249 A C 2.087 179.400 177.584 -0.452 0.000 1.193 249 A CA 1.995 53.404 52.037 -1.046 0.000 0.629 249 A CB -0.517 17.539 19.000 -1.573 0.000 0.826 249 A HN 0.327 nan 8.150 nan 0.000 0.447 250 K N -0.635 119.575 120.400 -0.316 0.000 2.077 250 K HA -0.226 4.093 4.320 -0.001 0.000 0.213 250 K C 1.920 178.482 176.600 -0.063 0.000 1.051 250 K CA 1.702 57.892 56.287 -0.162 0.000 0.929 250 K CB -0.275 32.146 32.500 -0.132 0.000 0.715 250 K HN 0.508 nan 8.250 nan 0.000 0.451 251 E N -0.188 120.012 120.200 0.001 0.000 2.072 251 E HA -0.157 4.192 4.350 -0.001 0.000 0.190 251 E C 1.926 178.556 176.600 0.051 0.000 0.982 251 E CA 1.103 57.520 56.400 0.028 0.000 0.803 251 E CB -0.249 29.477 29.700 0.043 0.000 0.755 251 E HN 0.441 nan 8.360 nan 0.000 0.453 252 W N 1.002 122.264 121.300 -0.063 0.000 2.436 252 W HA 0.059 4.718 4.660 -0.001 0.000 0.284 252 W C 2.062 178.574 176.519 -0.012 0.000 1.225 252 W CA 0.448 57.795 57.345 0.003 0.000 1.271 252 W CB -0.413 29.125 29.460 0.130 0.000 1.114 252 W HN -0.024 nan 8.180 nan 0.000 0.559 253 L N 0.279 121.581 121.223 0.132 0.000 2.599 253 L HA 0.070 4.409 4.340 -0.001 0.000 0.230 253 L C 1.312 178.215 176.870 0.055 0.000 1.141 253 L CA 0.233 55.120 54.840 0.079 0.000 0.877 253 L CB -0.767 41.295 42.059 0.005 0.000 1.009 253 L HN -0.254 nan 8.230 nan 0.000 0.447 254 K N 0.000 120.421 120.400 0.035 0.000 2.780 254 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 254 K CA 0.000 56.296 56.287 0.015 0.000 0.838 254 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 254 K HN 0.000 nan 8.250 nan 0.000 0.543