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 3nx9_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAD PSSYGMFIKD LRNALPHTEK VYNIPLLLPS VSGAGRYLLM DATA SEQUENCE HLFNYDGNTI TVAVDVTNVY IMGYLALTTS YFFNEPAADL ASQYVFRSAR DATA SEQUENCE RKITLPYSGN YERLQIAAGK PREKIPIGLP ALDTAISTLL HYDSTAAAGA DATA SEQUENCE LLVLIQTTAE AARFKYIEQQ IQERAYRDEV PSSATISLEN SWSGLSKQIQ DATA SEQUENCE LAQGNNGVFR TPTVLVDSKG NRVQITNVTS NVVTSNIQLL LNTKNI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.417 176.300 0.195 0.000 2.045 1 D CA 0.000 54.107 54.000 0.179 0.000 0.868 1 D CB 0.000 40.995 40.800 0.325 0.000 0.688 2 V N -2.224 117.818 119.914 0.213 0.000 2.914 2 V HA 0.994 5.112 4.120 -0.004 0.000 0.314 2 V C -0.496 175.813 176.094 0.358 0.000 1.084 2 V CA -0.421 62.043 62.300 0.273 0.000 0.963 2 V CB 2.084 34.064 31.823 0.262 0.000 1.025 2 V HN 0.522 nan 8.190 nan 0.000 0.432 3 S N 2.269 118.200 115.700 0.386 0.000 2.595 3 S HA 0.900 5.368 4.470 -0.004 0.000 0.281 3 S C -1.403 173.376 174.600 0.300 0.000 1.117 3 S CA -0.382 58.046 58.200 0.380 0.000 0.873 3 S CB 1.897 65.343 63.200 0.410 0.000 1.108 3 S HN 1.128 nan 8.310 nan 0.000 0.477 4 F N 1.660 121.579 119.950 -0.051 0.000 2.588 4 F HA 0.553 5.077 4.527 -0.005 0.000 0.318 4 F C -1.173 174.631 175.800 0.007 0.000 1.155 4 F CA -0.706 57.148 58.000 -0.243 0.000 0.967 4 F CB 1.276 39.655 39.000 -1.034 0.000 1.236 4 F HN 0.507 nan 8.300 nan 0.000 0.455 5 R N 5.939 126.107 120.500 -0.553 0.000 2.343 5 R HA 0.447 4.785 4.340 -0.004 0.000 0.320 5 R C 0.179 176.032 176.300 -0.745 0.000 0.956 5 R CA -0.781 55.038 56.100 -0.469 0.000 0.836 5 R CB 1.696 31.789 30.300 -0.345 0.000 1.151 5 R HN 0.666 nan 8.270 nan 0.000 0.450 6 L N 1.180 122.107 121.223 -0.493 0.000 2.291 6 L HA 0.014 4.352 4.340 -0.004 0.000 0.214 6 L C 1.045 177.873 176.870 -0.070 0.000 1.120 6 L CA 1.321 55.970 54.840 -0.319 0.000 0.799 6 L CB -0.085 41.920 42.059 -0.091 0.000 0.925 6 L HN 0.470 nan 8.230 nan 0.000 0.446 7 S N -0.124 115.514 115.700 -0.104 0.000 2.443 7 S HA 0.387 4.854 4.470 -0.004 0.000 0.284 7 S C 1.258 175.822 174.600 -0.060 0.000 1.206 7 S CA 0.342 58.481 58.200 -0.103 0.000 1.074 7 S CB -0.195 62.795 63.200 -0.350 0.000 0.963 7 S HN 0.648 nan 8.310 nan 0.000 0.501 8 G N 3.259 112.098 108.800 0.066 0.000 2.179 8 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.260 8 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.260 8 G C 0.333 175.290 174.900 0.095 0.000 0.977 8 G CA 0.038 45.177 45.100 0.066 0.000 0.641 8 G HN 1.441 nan 8.290 nan 0.000 0.533 9 A N 0.541 123.410 122.820 0.081 0.000 2.531 9 A HA 0.514 4.832 4.320 -0.004 0.000 0.236 9 A C 0.563 178.289 177.584 0.236 0.000 1.062 9 A CA 1.240 53.359 52.037 0.136 0.000 0.760 9 A CB 0.215 19.252 19.000 0.062 0.000 0.995 9 A HN 1.250 nan 8.150 nan 0.000 0.501 10 D N 1.014 121.564 120.400 0.251 0.000 2.652 10 D HA 0.450 5.088 4.640 -0.004 0.000 0.285 10 D C -2.736 173.665 176.300 0.169 0.000 1.173 10 D CA -1.651 52.477 54.000 0.212 0.000 0.981 10 D CB 0.069 41.027 40.800 0.263 0.000 1.440 10 D HN 0.094 nan 8.370 nan 0.000 0.485 11 P HA -0.173 nan 4.420 nan 0.000 0.216 11 P C 1.467 178.869 177.300 0.169 0.000 1.150 11 P CA 2.105 65.267 63.100 0.103 0.000 0.843 11 P CB 0.195 31.925 31.700 0.050 0.000 0.787 12 S N -0.548 115.241 115.700 0.149 0.000 2.348 12 S HA -0.157 4.311 4.470 -0.004 0.000 0.221 12 S C 2.171 176.870 174.600 0.165 0.000 1.033 12 S CA 2.063 60.342 58.200 0.132 0.000 1.010 12 S CB -1.105 62.162 63.200 0.111 0.000 0.891 12 S HN 0.269 nan 8.310 nan 0.000 0.442 13 S N -0.123 115.712 115.700 0.226 0.000 2.382 13 S HA -0.159 4.309 4.470 -0.004 0.000 0.228 13 S C 1.839 176.674 174.600 0.391 0.000 1.027 13 S CA 1.295 59.673 58.200 0.297 0.000 0.991 13 S CB -1.010 62.381 63.200 0.319 0.000 0.823 13 S HN 0.704 nan 8.310 nan 0.000 0.469 14 Y N 2.919 123.370 120.300 0.252 0.000 2.145 14 Y HA 0.101 4.649 4.550 -0.003 0.000 0.286 14 Y C 2.522 178.407 175.900 -0.026 0.000 1.145 14 Y CA 1.128 59.219 58.100 -0.015 0.000 1.148 14 Y CB -1.106 37.339 38.460 -0.026 0.000 0.981 14 Y HN 0.276 nan 8.280 nan 0.000 0.507 15 G N 0.267 109.050 108.800 -0.028 0.000 2.442 15 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.219 15 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.219 15 G C 1.627 176.445 174.900 -0.137 0.000 1.141 15 G CA 1.294 46.311 45.100 -0.137 0.000 0.763 15 G HN 0.462 nan 8.290 nan 0.000 0.554 16 M N -0.466 119.125 119.600 -0.016 0.000 2.117 16 M HA 0.035 4.513 4.480 -0.004 0.000 0.262 16 M C 2.322 178.628 176.300 0.011 0.000 1.065 16 M CA 1.213 56.524 55.300 0.019 0.000 1.114 16 M CB -0.419 32.236 32.600 0.093 0.000 1.361 16 M HN 0.281 nan 8.290 nan 0.000 0.408 17 F N 1.796 121.655 119.950 -0.152 0.000 2.095 17 F HA -0.232 4.292 4.527 -0.005 0.000 0.298 17 F C 2.004 177.633 175.800 -0.284 0.000 1.104 17 F CA 1.500 59.377 58.000 -0.204 0.000 1.232 17 F CB -0.372 38.404 39.000 -0.375 0.000 0.987 17 F HN -0.029 nan 8.300 nan 0.000 0.475 18 I N 0.940 121.002 120.570 -0.847 0.000 2.315 18 I HA -0.251 3.917 4.170 -0.004 0.000 0.248 18 I C 2.429 178.262 176.117 -0.474 0.000 1.117 18 I CA 1.436 62.219 61.300 -0.861 0.000 1.404 18 I CB -1.482 36.066 38.000 -0.752 0.000 1.071 18 I HN 0.278 nan 8.210 nan 0.000 0.419 19 K N 1.083 121.299 120.400 -0.306 0.000 2.032 19 K HA -0.223 4.095 4.320 -0.004 0.000 0.209 19 K C 1.651 178.169 176.600 -0.137 0.000 1.048 19 K CA 1.884 58.069 56.287 -0.171 0.000 0.927 19 K CB 0.021 32.463 32.500 -0.097 0.000 0.712 19 K HN 0.181 nan 8.250 nan 0.000 0.441 20 D N 0.871 121.200 120.400 -0.118 0.000 2.123 20 D HA -0.179 4.459 4.640 -0.004 0.000 0.196 20 D C 1.859 178.106 176.300 -0.089 0.000 0.992 20 D CA 0.843 54.815 54.000 -0.047 0.000 0.833 20 D CB -0.254 40.578 40.800 0.054 0.000 0.954 20 D HN 0.176 nan 8.370 nan 0.000 0.455 21 L N 1.170 122.250 121.223 -0.238 0.000 2.017 21 L HA -0.108 4.230 4.340 -0.004 0.000 0.208 21 L C 2.155 178.928 176.870 -0.162 0.000 1.073 21 L CA 1.666 56.360 54.840 -0.242 0.000 0.745 21 L CB -0.407 41.348 42.059 -0.506 0.000 0.894 21 L HN -0.150 nan 8.230 nan 0.000 0.432 22 R N -0.294 120.096 120.500 -0.184 0.000 2.083 22 R HA -0.156 4.182 4.340 -0.004 0.000 0.237 22 R C 2.085 178.354 176.300 -0.051 0.000 1.137 22 R CA 1.979 58.008 56.100 -0.119 0.000 0.951 22 R CB -0.643 29.581 30.300 -0.128 0.000 0.851 22 R HN 0.577 nan 8.270 nan 0.000 0.434 23 N N 0.018 118.693 118.700 -0.041 0.000 2.453 23 N HA -0.091 4.646 4.740 -0.004 0.000 0.183 23 N C 1.335 176.853 175.510 0.013 0.000 1.041 23 N CA 0.540 53.592 53.050 0.004 0.000 0.900 23 N CB 0.073 38.560 38.487 -0.000 0.000 0.961 23 N HN 0.235 nan 8.380 nan 0.000 0.443 24 A N 0.543 123.363 122.820 -0.000 0.000 2.208 24 A HA 0.123 4.441 4.320 -0.004 0.000 0.209 24 A C 0.586 178.175 177.584 0.008 0.000 1.161 24 A CA 0.158 52.201 52.037 0.010 0.000 0.782 24 A CB -0.011 19.001 19.000 0.019 0.000 0.816 24 A HN 0.124 nan 8.150 nan 0.000 0.477 25 L N 2.184 123.415 121.223 0.013 0.000 2.265 25 L HA 0.324 4.662 4.340 -0.004 0.000 0.288 25 L C -2.203 174.705 176.870 0.062 0.000 1.058 25 L CA -2.011 52.841 54.840 0.020 0.000 0.809 25 L CB 1.014 43.079 42.059 0.010 0.000 1.179 25 L HN 0.100 nan 8.230 nan 0.000 0.429 26 P HA 0.205 nan 4.420 nan 0.000 0.275 26 P C -1.259 176.085 177.300 0.072 0.000 1.228 26 P CA 0.026 63.126 63.100 0.001 0.000 0.786 26 P CB 0.916 32.589 31.700 -0.045 0.000 0.927 27 H N -0.998 118.050 119.070 -0.036 0.000 3.064 27 H HA 0.313 4.867 4.556 -0.004 0.000 0.352 27 H C -0.517 174.790 175.328 -0.035 0.000 1.260 27 H CA -0.679 55.347 56.048 -0.036 0.000 1.160 27 H CB 0.990 30.733 29.762 -0.031 0.000 1.879 27 H HN 0.382 nan 8.280 nan 0.000 0.544 28 T N -1.264 113.302 114.554 0.020 0.000 3.010 28 T HA 0.233 4.581 4.350 -0.004 0.000 0.257 28 T C 0.349 175.074 174.700 0.040 0.000 1.020 28 T CA -0.043 62.037 62.100 -0.033 0.000 0.938 28 T CB 0.867 69.714 68.868 -0.035 0.000 1.049 28 T HN 0.608 nan 8.240 nan 0.000 0.522 29 E N 0.330 120.609 120.200 0.131 0.000 2.366 29 E HA 0.490 4.838 4.350 -0.004 0.000 0.278 29 E C -1.701 174.955 176.600 0.093 0.000 0.923 29 E CA -0.841 55.608 56.400 0.082 0.000 0.761 29 E CB 1.808 31.517 29.700 0.015 0.000 1.231 29 E HN 0.120 nan 8.360 nan 0.000 0.443 30 K N 1.483 121.898 120.400 0.025 0.000 2.259 30 K HA 0.557 4.875 4.320 -0.004 0.000 0.252 30 K C -1.270 175.292 176.600 -0.064 0.000 0.936 30 K CA -0.896 55.368 56.287 -0.039 0.000 0.810 30 K CB 2.338 34.817 32.500 -0.036 0.000 1.143 30 K HN 0.170 nan 8.250 nan 0.000 0.427 31 V N 3.696 123.572 119.914 -0.064 0.000 2.444 31 V HA 0.165 4.282 4.120 -0.004 0.000 0.294 31 V C -0.800 175.301 176.094 0.012 0.000 1.022 31 V CA -0.721 61.522 62.300 -0.095 0.000 0.850 31 V CB 0.490 32.283 31.823 -0.050 0.000 0.992 31 V HN 0.769 nan 8.190 nan 0.000 0.426 32 Y N 4.191 124.487 120.300 -0.006 0.000 3.225 32 Y HA -0.287 4.261 4.550 -0.004 0.000 0.211 32 Y C 1.365 177.264 175.900 -0.002 0.000 1.223 32 Y CA 0.985 59.088 58.100 0.005 0.000 1.284 32 Y CB -1.841 36.633 38.460 0.024 0.000 1.367 32 Y HN 1.043 nan 8.280 nan 0.000 0.566 33 N N -1.279 117.456 118.700 0.058 0.000 2.828 33 N HA -0.234 4.503 4.740 -0.004 0.000 0.248 33 N C -0.669 174.843 175.510 0.004 0.000 1.044 33 N CA 1.432 54.500 53.050 0.029 0.000 0.851 33 N CB -0.963 37.553 38.487 0.048 0.000 1.136 33 N HN 0.647 nan 8.380 nan 0.000 0.572 34 I N 0.595 121.166 120.570 0.002 0.000 2.354 34 I HA 0.368 4.536 4.170 -0.004 0.000 0.292 34 I C -2.053 173.992 176.117 -0.121 0.000 0.989 34 I CA -2.161 59.113 61.300 -0.043 0.000 1.188 34 I CB 1.590 39.590 38.000 0.001 0.000 1.342 34 I HN -0.127 nan 8.210 nan 0.000 0.457 35 P HA -0.046 nan 4.420 nan 0.000 0.262 35 P C -0.740 176.433 177.300 -0.212 0.000 1.182 35 P CA -0.121 62.707 63.100 -0.454 0.000 0.761 35 P CB 0.374 31.660 31.700 -0.691 0.000 0.795 36 L N 5.753 126.897 121.223 -0.131 0.000 2.255 36 L HA 0.255 4.592 4.340 -0.004 0.000 0.289 36 L C -0.473 176.393 176.870 -0.008 0.000 1.046 36 L CA -0.285 54.521 54.840 -0.057 0.000 0.816 36 L CB -0.264 41.771 42.059 -0.041 0.000 1.197 36 L HN 0.212 nan 8.230 nan 0.000 0.427 37 L N 5.087 126.301 121.223 -0.015 0.000 2.499 37 L HA 0.085 4.423 4.340 -0.004 0.000 0.281 37 L C 0.269 177.127 176.870 -0.019 0.000 1.234 37 L CA -0.130 54.712 54.840 0.004 0.000 0.839 37 L CB 0.062 42.128 42.059 0.012 0.000 1.104 37 L HN 0.518 nan 8.230 nan 0.000 0.500 38 L N 3.301 124.513 121.223 -0.019 0.000 2.461 38 L HA 0.061 4.399 4.340 -0.004 0.000 0.272 38 L C -1.296 175.540 176.870 -0.056 0.000 1.197 38 L CA -1.377 53.441 54.840 -0.037 0.000 0.836 38 L CB 0.166 42.198 42.059 -0.045 0.000 1.105 38 L HN 0.448 nan 8.230 nan 0.000 0.477 39 P HA -0.099 nan 4.420 nan 0.000 0.216 39 P C -0.263 176.998 177.300 -0.065 0.000 1.150 39 P CA 0.961 64.025 63.100 -0.059 0.000 0.837 39 P CB 0.268 31.938 31.700 -0.050 0.000 0.786 40 S N -3.588 112.070 115.700 -0.070 0.000 2.595 40 S HA 0.541 5.009 4.470 -0.004 0.000 0.270 40 S C -1.360 173.179 174.600 -0.101 0.000 1.145 40 S CA -0.860 57.288 58.200 -0.086 0.000 0.825 40 S CB 1.478 64.636 63.200 -0.070 0.000 1.107 40 S HN -0.219 nan 8.310 nan 0.000 0.461 41 V N 1.174 121.004 119.914 -0.140 0.000 2.760 41 V HA 0.663 4.781 4.120 -0.004 0.000 0.309 41 V C -0.266 175.710 176.094 -0.197 0.000 1.077 41 V CA -0.584 61.620 62.300 -0.161 0.000 0.910 41 V CB 2.107 33.812 31.823 -0.196 0.000 1.008 41 V HN 0.988 nan 8.190 nan 0.000 0.424 42 S N 2.570 118.171 115.700 -0.164 0.000 2.554 42 S HA 0.788 5.256 4.470 -0.004 0.000 0.278 42 S C 0.611 175.069 174.600 -0.238 0.000 1.242 42 S CA 0.540 58.636 58.200 -0.172 0.000 1.051 42 S CB 1.397 64.539 63.200 -0.096 0.000 0.986 42 S HN 1.729 nan 8.310 nan 0.000 0.502 43 G N 2.155 110.741 108.800 -0.357 0.000 2.562 43 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.250 43 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.250 43 G C 0.909 175.406 174.900 -0.672 0.000 1.269 43 G CA 0.100 44.887 45.100 -0.521 0.000 0.919 43 G HN 1.175 nan 8.290 nan 0.000 0.574 44 A N -0.511 122.133 122.820 -0.294 0.000 2.019 44 A HA 0.303 4.620 4.320 -0.004 0.000 0.219 44 A C 2.849 180.389 177.584 -0.074 0.000 1.164 44 A CA 2.424 54.441 52.037 -0.033 0.000 0.644 44 A CB -0.976 18.115 19.000 0.151 0.000 0.805 44 A HN 2.333 nan 8.150 nan 0.000 0.449 45 G N -0.620 108.095 108.800 -0.142 0.000 2.535 45 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.218 45 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.218 45 G C 1.544 176.299 174.900 -0.241 0.000 1.122 45 G CA 0.832 45.850 45.100 -0.137 0.000 0.769 45 G HN 0.589 nan 8.290 nan 0.000 0.549 46 R N -0.797 119.421 120.500 -0.470 0.000 2.189 46 R HA -0.008 4.330 4.340 -0.004 0.000 0.223 46 R C -0.280 175.566 176.300 -0.757 0.000 1.092 46 R CA 0.465 56.133 56.100 -0.720 0.000 0.989 46 R CB -0.107 29.533 30.300 -1.099 0.000 0.876 46 R HN 0.385 nan 8.270 nan 0.000 0.457 47 Y N 0.313 120.573 120.300 -0.067 0.000 2.335 47 Y HA 0.299 4.847 4.550 -0.004 0.000 0.338 47 Y C -0.365 175.525 175.900 -0.018 0.000 0.977 47 Y CA -1.481 56.600 58.100 -0.032 0.000 1.114 47 Y CB 1.399 39.834 38.460 -0.041 0.000 1.182 47 Y HN -0.111 nan 8.280 nan 0.000 0.463 48 L N 4.715 126.019 121.223 0.134 0.000 2.312 48 L HA 0.569 4.907 4.340 -0.004 0.000 0.281 48 L C -1.196 175.735 176.870 0.100 0.000 1.070 48 L CA -0.501 54.395 54.840 0.093 0.000 0.805 48 L CB 0.659 42.758 42.059 0.067 0.000 1.174 48 L HN 0.583 nan 8.230 nan 0.000 0.434 49 L N 6.154 127.414 121.223 0.061 0.000 2.282 49 L HA 0.469 4.807 4.340 -0.004 0.000 0.288 49 L C -0.312 176.489 176.870 -0.115 0.000 1.033 49 L CA -0.294 54.540 54.840 -0.010 0.000 0.807 49 L CB 1.268 43.308 42.059 -0.032 0.000 1.209 49 L HN 0.628 nan 8.230 nan 0.000 0.423 50 M N 3.487 123.040 119.600 -0.078 0.000 2.101 50 M HA 0.345 4.823 4.480 -0.004 0.000 0.340 50 M C -0.805 175.401 176.300 -0.156 0.000 1.057 50 M CA -0.543 54.748 55.300 -0.016 0.000 0.984 50 M CB 1.053 33.751 32.600 0.163 0.000 1.560 50 M HN 0.425 nan 8.290 nan 0.000 0.435 51 H N 5.298 124.448 119.070 0.132 0.000 2.705 51 H HA 0.443 4.997 4.556 -0.004 0.000 0.291 51 H C -0.740 174.551 175.328 -0.061 0.000 1.085 51 H CA -0.098 55.947 56.048 -0.006 0.000 1.357 51 H CB 0.596 30.420 29.762 0.104 0.000 1.419 51 H HN 0.574 nan 8.280 nan 0.000 0.462 52 L N 4.309 125.434 121.223 -0.163 0.000 2.329 52 L HA 0.400 4.738 4.340 -0.004 0.000 0.279 52 L C -0.620 176.036 176.870 -0.356 0.000 1.014 52 L CA -0.693 54.072 54.840 -0.126 0.000 0.814 52 L CB 1.048 43.065 42.059 -0.070 0.000 1.257 52 L HN 0.329 nan 8.230 nan 0.000 0.424 53 F N 1.566 121.460 119.950 -0.092 0.000 2.493 53 F HA 0.348 4.873 4.527 -0.003 0.000 0.329 53 F C 0.458 176.185 175.800 -0.120 0.000 1.126 53 F CA -1.126 56.814 58.000 -0.099 0.000 0.937 53 F CB 1.353 40.284 39.000 -0.116 0.000 1.146 53 F HN 0.516 nan 8.300 nan 0.000 0.442 54 N N 1.693 120.432 118.700 0.066 0.000 2.294 54 N HA -0.063 4.675 4.740 -0.004 0.000 0.248 54 N C 0.885 176.443 175.510 0.081 0.000 1.300 54 N CA -0.319 52.764 53.050 0.055 0.000 0.925 54 N CB -0.013 38.501 38.487 0.044 0.000 1.188 54 N HN 0.693 nan 8.380 nan 0.000 0.512 55 Y N -0.621 119.666 120.300 -0.021 0.000 2.256 55 Y HA -0.148 4.400 4.550 -0.003 0.000 0.288 55 Y C 0.871 176.764 175.900 -0.011 0.000 1.155 55 Y CA 1.838 59.923 58.100 -0.025 0.000 1.203 55 Y CB -0.114 38.335 38.460 -0.018 0.000 0.980 55 Y HN 0.507 nan 8.280 nan 0.000 0.530 56 D N -0.657 119.762 120.400 0.031 0.000 2.363 56 D HA 0.084 4.722 4.640 -0.004 0.000 0.220 56 D C 1.855 178.126 176.300 -0.047 0.000 0.994 56 D CA 1.201 55.181 54.000 -0.033 0.000 0.890 56 D CB -0.128 40.706 40.800 0.058 0.000 0.906 56 D HN 0.549 nan 8.370 nan 0.000 0.530 57 G N 0.737 109.529 108.800 -0.012 0.000 2.175 57 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.244 57 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.244 57 G C 0.323 175.319 174.900 0.160 0.000 0.982 57 G CA -0.371 44.766 45.100 0.062 0.000 0.641 57 G HN 0.192 nan 8.290 nan 0.000 0.527 58 N N 0.606 119.356 118.700 0.082 0.000 2.479 58 N HA 0.523 5.261 4.740 -0.004 0.000 0.257 58 N C 0.121 175.606 175.510 -0.041 0.000 1.232 58 N CA 1.101 54.169 53.050 0.030 0.000 0.920 58 N CB 1.348 39.835 38.487 -0.000 0.000 1.105 58 N HN 0.343 nan 8.380 nan 0.000 0.444 59 T N 0.338 114.798 114.554 -0.157 0.000 2.903 59 T HA 0.721 5.069 4.350 -0.004 0.000 0.299 59 T C -0.702 173.825 174.700 -0.289 0.000 1.093 59 T CA -0.812 61.045 62.100 -0.405 0.000 1.002 59 T CB 0.563 68.914 68.868 -0.861 0.000 1.127 59 T HN 0.420 nan 8.240 nan 0.000 0.488 60 I N 0.266 120.656 120.570 -0.300 0.000 2.785 60 I HA 0.776 4.944 4.170 -0.004 0.000 0.302 60 I C -0.792 175.224 176.117 -0.167 0.000 1.069 60 I CA -0.822 60.361 61.300 -0.195 0.000 1.045 60 I CB 2.604 40.506 38.000 -0.165 0.000 1.236 60 I HN 0.437 nan 8.210 nan 0.000 0.429 61 T N 4.106 118.581 114.554 -0.131 0.000 2.770 61 T HA 0.530 4.877 4.350 -0.004 0.000 0.283 61 T C -0.318 174.403 174.700 0.036 0.000 0.988 61 T CA -0.435 61.632 62.100 -0.055 0.000 0.957 61 T CB 1.610 70.509 68.868 0.051 0.000 0.930 61 T HN 0.414 nan 8.240 nan 0.000 0.443 62 V N 2.797 122.779 119.914 0.114 0.000 2.398 62 V HA 0.694 4.812 4.120 -0.004 0.000 0.286 62 V C 0.369 176.636 176.094 0.289 0.000 1.026 62 V CA -1.052 61.381 62.300 0.222 0.000 0.868 62 V CB 1.304 33.211 31.823 0.140 0.000 0.982 62 V HN 1.064 nan 8.190 nan 0.000 0.443 63 A N 5.125 128.163 122.820 0.362 0.000 2.289 63 A HA 0.742 5.060 4.320 -0.004 0.000 0.298 63 A C -0.513 177.214 177.584 0.239 0.000 1.208 63 A CA -0.347 51.816 52.037 0.211 0.000 0.845 63 A CB 0.711 19.704 19.000 -0.010 0.000 1.125 63 A HN 0.685 nan 8.150 nan 0.000 0.517 64 V N 3.338 123.393 119.914 0.236 0.000 2.540 64 V HA 0.229 4.347 4.120 -0.004 0.000 0.302 64 V C -0.350 175.896 176.094 0.253 0.000 1.035 64 V CA -0.821 61.618 62.300 0.233 0.000 0.873 64 V CB 1.849 33.765 31.823 0.154 0.000 0.992 64 V HN 0.959 nan 8.190 nan 0.000 0.428 65 D N 3.384 123.941 120.400 0.261 0.000 2.339 65 D HA 0.057 4.694 4.640 -0.004 0.000 0.256 65 D C 1.096 177.396 176.300 -0.001 0.000 1.214 65 D CA -0.054 54.026 54.000 0.134 0.000 0.877 65 D CB 1.986 42.884 40.800 0.163 0.000 1.111 65 D HN 0.472 nan 8.370 nan 0.000 0.478 66 V N 2.183 122.054 119.914 -0.073 0.000 3.305 66 V HA -0.092 4.026 4.120 -0.004 0.000 0.269 66 V C 1.783 177.837 176.094 -0.067 0.000 1.157 66 V CA 1.757 64.021 62.300 -0.060 0.000 1.157 66 V CB -1.048 30.735 31.823 -0.067 0.000 0.772 66 V HN 0.665 nan 8.190 nan 0.000 0.498 67 T N -1.044 113.450 114.554 -0.100 0.000 3.054 67 T HA 0.049 4.397 4.350 -0.004 0.000 0.259 67 T C 1.184 175.824 174.700 -0.100 0.000 1.092 67 T CA 1.101 63.144 62.100 -0.096 0.000 1.121 67 T CB -0.399 68.399 68.868 -0.116 0.000 0.912 67 T HN 0.710 nan 8.240 nan 0.000 0.489 68 N N -0.478 118.124 118.700 -0.165 0.000 2.036 68 N HA 0.149 4.886 4.740 -0.004 0.000 0.228 68 N C 0.342 175.712 175.510 -0.233 0.000 1.368 68 N CA 0.269 53.157 53.050 -0.270 0.000 0.846 68 N CB 0.253 38.190 38.487 -0.917 0.000 1.145 68 N HN 0.254 nan 8.380 nan 0.000 0.502 69 V N -0.026 119.822 119.914 -0.110 0.000 4.349 69 V HA -0.296 3.822 4.120 -0.004 0.000 0.247 69 V C -0.482 175.690 176.094 0.129 0.000 0.442 69 V CA 0.948 63.225 62.300 -0.038 0.000 0.865 69 V CB -3.047 28.676 31.823 -0.166 0.000 0.887 69 V HN 0.467 nan 8.190 nan 0.000 1.302 70 Y N -0.473 119.869 120.300 0.069 0.000 2.316 70 Y HA 0.516 5.065 4.550 -0.001 0.000 0.331 70 Y C 1.007 177.000 175.900 0.156 0.000 1.083 70 Y CA -1.107 57.044 58.100 0.085 0.000 1.206 70 Y CB 0.900 39.421 38.460 0.102 0.000 1.195 70 Y HN 0.229 nan 8.280 nan 0.000 0.497 71 I N 4.562 125.337 120.570 0.342 0.000 2.471 71 I HA -0.087 4.081 4.170 -0.004 0.000 0.286 71 I C 0.773 177.196 176.117 0.510 0.000 1.079 71 I CA 0.076 61.600 61.300 0.375 0.000 1.398 71 I CB 1.014 39.236 38.000 0.369 0.000 1.403 71 I HN 0.776 nan 8.210 nan 0.000 0.530 72 M N 4.317 124.176 119.600 0.432 0.000 2.447 72 M HA 0.270 4.748 4.480 -0.004 0.000 0.266 72 M C 0.870 177.386 176.300 0.361 0.000 1.120 72 M CA 0.443 56.021 55.300 0.463 0.000 1.166 72 M CB -0.262 32.550 32.600 0.353 0.000 1.349 72 M HN 0.765 nan 8.290 nan 0.000 0.463 73 G N -0.593 108.302 108.800 0.159 0.000 2.340 73 G HA2 0.472 4.430 3.960 -0.004 0.000 0.299 73 G HA3 0.472 4.430 3.960 -0.004 0.000 0.299 73 G C -2.226 172.687 174.900 0.021 0.000 1.291 73 G CA -0.613 44.351 45.100 -0.227 0.000 0.841 73 G HN 0.296 nan 8.290 nan 0.000 0.500 74 Y N -2.163 117.964 120.300 -0.289 0.000 2.624 74 Y HA 0.803 5.350 4.550 -0.004 0.000 0.334 74 Y C -1.670 173.831 175.900 -0.666 0.000 1.155 74 Y CA -1.611 56.310 58.100 -0.298 0.000 1.046 74 Y CB 1.544 39.874 38.460 -0.217 0.000 1.316 74 Y HN 0.865 nan 8.280 nan 0.000 0.457 75 L N 2.611 123.290 121.223 -0.906 0.000 2.322 75 L HA 0.968 5.306 4.340 -0.004 0.000 0.281 75 L C -0.940 175.781 176.870 -0.248 0.000 1.014 75 L CA -0.827 53.541 54.840 -0.787 0.000 0.815 75 L CB 1.412 42.756 42.059 -1.192 0.000 1.247 75 L HN 0.982 nan 8.230 nan 0.000 0.421 76 A N 5.146 127.928 122.820 -0.063 0.000 2.340 76 A HA 0.689 5.007 4.320 -0.004 0.000 0.297 76 A C -0.054 177.509 177.584 -0.035 0.000 1.195 76 A CA -0.176 51.857 52.037 -0.006 0.000 0.769 76 A CB 0.522 19.582 19.000 0.100 0.000 1.163 76 A HN 1.183 nan 8.150 nan 0.000 0.472 77 L N 2.221 123.400 121.223 -0.074 0.000 5.712 77 L HA -0.313 4.025 4.340 -0.004 0.000 0.053 77 L C 1.553 178.386 176.870 -0.061 0.000 2.787 77 L CA 3.428 58.236 54.840 -0.053 0.000 1.527 77 L CB -1.155 40.887 42.059 -0.030 0.000 2.908 77 L HN 1.311 nan 8.230 nan 0.000 0.994 78 T N -2.698 111.826 114.554 -0.050 0.000 3.134 78 T HA 0.445 4.793 4.350 -0.004 0.000 0.260 78 T C 0.368 175.003 174.700 -0.108 0.000 1.027 78 T CA 0.536 62.600 62.100 -0.061 0.000 0.913 78 T CB -0.577 68.269 68.868 -0.036 0.000 1.046 78 T HN 0.636 nan 8.240 nan 0.000 0.553 79 T N 2.825 117.288 114.554 -0.152 0.000 2.812 79 T HA 0.601 4.949 4.350 -0.004 0.000 0.282 79 T C -0.126 174.286 174.700 -0.481 0.000 0.990 79 T CA -0.692 61.215 62.100 -0.320 0.000 0.960 79 T CB 1.680 70.328 68.868 -0.367 0.000 0.948 79 T HN 0.464 nan 8.240 nan 0.000 0.438 80 S N 2.601 117.983 115.700 -0.531 0.000 2.617 80 S HA 0.750 5.218 4.470 -0.004 0.000 0.283 80 S C -1.305 172.749 174.600 -0.911 0.000 1.189 80 S CA -0.708 57.150 58.200 -0.570 0.000 1.036 80 S CB 0.624 63.745 63.200 -0.131 0.000 1.014 80 S HN 0.593 nan 8.310 nan 0.000 0.522 81 Y N 0.360 120.093 120.300 -0.945 0.000 2.406 81 Y HA 0.666 5.215 4.550 -0.002 0.000 0.340 81 Y C -0.921 174.335 175.900 -1.073 0.000 0.975 81 Y CA -1.026 56.524 58.100 -0.916 0.000 1.056 81 Y CB 1.591 39.282 38.460 -1.282 0.000 1.210 81 Y HN 0.695 nan 8.280 nan 0.000 0.448 82 F N 1.980 121.794 119.950 -0.228 0.000 2.565 82 F HA 0.532 5.057 4.527 -0.004 0.000 0.313 82 F C -0.586 175.137 175.800 -0.129 0.000 1.091 82 F CA -1.236 56.666 58.000 -0.163 0.000 0.915 82 F CB 1.149 40.109 39.000 -0.067 0.000 1.208 82 F HN 0.239 nan 8.300 nan 0.000 0.453 83 F N 1.076 121.174 119.950 0.246 0.000 2.589 83 F HA 0.018 4.541 4.527 -0.006 0.000 0.352 83 F C 1.114 176.991 175.800 0.130 0.000 1.168 83 F CA -0.170 57.934 58.000 0.173 0.000 1.353 83 F CB 0.233 39.348 39.000 0.190 0.000 1.116 83 F HN 0.367 nan 8.300 nan 0.000 0.608 84 N N 2.930 121.820 118.700 0.316 0.000 2.968 84 N HA 0.104 4.842 4.740 -0.004 0.000 0.271 84 N C -1.140 174.466 175.510 0.160 0.000 1.174 84 N CA -0.094 53.060 53.050 0.174 0.000 1.096 84 N CB -0.536 38.019 38.487 0.113 0.000 1.403 84 N HN 0.669 nan 8.380 nan 0.000 0.522 85 E N 0.952 121.248 120.200 0.160 0.000 2.375 85 E HA 0.298 4.646 4.350 -0.004 0.000 0.280 85 E C -2.612 174.052 176.600 0.107 0.000 0.972 85 E CA -1.686 54.787 56.400 0.122 0.000 0.782 85 E CB 1.057 30.828 29.700 0.119 0.000 1.229 85 E HN -0.055 nan 8.360 nan 0.000 0.439 86 P HA -0.212 nan 4.420 nan 0.000 0.216 86 P C 1.265 178.619 177.300 0.090 0.000 1.153 86 P CA 2.564 65.706 63.100 0.069 0.000 0.858 86 P CB 0.065 31.802 31.700 0.061 0.000 0.789 87 A N -0.383 122.513 122.820 0.127 0.000 1.972 87 A HA -0.068 4.250 4.320 -0.004 0.000 0.219 87 A C 2.277 179.973 177.584 0.186 0.000 1.169 87 A CA 1.956 54.096 52.037 0.171 0.000 0.635 87 A CB -1.431 17.696 19.000 0.212 0.000 0.810 87 A HN 0.217 nan 8.150 nan 0.000 0.446 88 A N -0.137 122.797 122.820 0.190 0.000 1.930 88 A HA -0.064 4.254 4.320 -0.004 0.000 0.215 88 A C 1.809 179.381 177.584 -0.019 0.000 1.176 88 A CA 1.812 53.974 52.037 0.208 0.000 0.632 88 A CB -0.542 18.678 19.000 0.367 0.000 0.819 88 A HN 0.523 nan 8.150 nan 0.000 0.445 89 D N -0.308 120.070 120.400 -0.035 0.000 2.117 89 D HA -0.168 4.470 4.640 -0.004 0.000 0.197 89 D C 1.755 177.949 176.300 -0.177 0.000 0.987 89 D CA 1.377 55.281 54.000 -0.160 0.000 0.829 89 D CB -0.200 40.553 40.800 -0.077 0.000 0.961 89 D HN 0.239 nan 8.370 nan 0.000 0.460 90 L N 0.579 121.780 121.223 -0.037 0.000 2.042 90 L HA -0.021 4.317 4.340 -0.004 0.000 0.210 90 L C 2.202 179.110 176.870 0.064 0.000 1.076 90 L CA 2.263 57.135 54.840 0.053 0.000 0.749 90 L CB -1.161 40.993 42.059 0.159 0.000 0.893 90 L HN 0.088 nan 8.230 nan 0.000 0.432 91 A N -0.710 122.079 122.820 -0.051 0.000 1.940 91 A HA -0.242 4.076 4.320 -0.004 0.000 0.219 91 A C 2.443 179.764 177.584 -0.438 0.000 1.176 91 A CA 2.048 53.841 52.037 -0.407 0.000 0.631 91 A CB -1.235 17.482 19.000 -0.473 0.000 0.814 91 A HN 0.707 nan 8.150 nan 0.000 0.446 92 S N -0.523 114.760 115.700 -0.695 0.000 2.547 92 S HA -0.167 4.300 4.470 -0.004 0.000 0.235 92 S C 1.575 175.885 174.600 -0.483 0.000 0.980 92 S CA 1.209 58.811 58.200 -0.997 0.000 0.941 92 S CB -0.467 61.834 63.200 -1.499 0.000 0.763 92 S HN 0.716 nan 8.310 nan 0.000 0.532 93 Q N -0.930 118.637 119.800 -0.389 0.000 2.432 93 Q HA 0.092 4.430 4.340 -0.004 0.000 0.205 93 Q C 0.737 176.342 176.000 -0.658 0.000 0.945 93 Q CA 0.899 56.404 55.803 -0.497 0.000 0.924 93 Q CB -0.079 28.318 28.738 -0.569 0.000 1.016 93 Q HN 0.820 nan 8.270 nan 0.000 0.503 94 Y N -0.977 119.230 120.300 -0.155 0.000 2.589 94 Y HA 0.129 4.676 4.550 -0.004 0.000 0.271 94 Y C 0.786 176.601 175.900 -0.140 0.000 1.107 94 Y CA -0.545 57.503 58.100 -0.086 0.000 1.273 94 Y CB 0.875 39.367 38.460 0.052 0.000 1.266 94 Y HN -0.131 nan 8.280 nan 0.000 0.504 95 V N -3.934 115.888 119.914 -0.153 0.000 2.715 95 V HA 0.470 4.588 4.120 -0.004 0.000 0.310 95 V C -0.250 175.721 176.094 -0.204 0.000 1.054 95 V CA -1.553 60.529 62.300 -0.363 0.000 0.928 95 V CB 1.367 32.666 31.823 -0.872 0.000 1.007 95 V HN 0.315 nan 8.190 nan 0.000 0.437 96 F N 0.505 120.518 119.950 0.104 0.000 3.057 96 F HA -0.151 4.374 4.527 -0.004 0.000 0.287 96 F C 1.459 177.292 175.800 0.055 0.000 0.834 96 F CA 0.812 58.858 58.000 0.078 0.000 1.147 96 F CB -1.956 37.088 39.000 0.074 0.000 1.245 96 F HN 0.706 nan 8.300 nan 0.000 0.509 97 R N 0.390 120.981 120.500 0.152 0.000 2.152 97 R HA -0.086 4.252 4.340 -0.004 0.000 0.232 97 R C 2.098 178.432 176.300 0.057 0.000 1.117 97 R CA 1.407 57.545 56.100 0.063 0.000 0.981 97 R CB -0.625 29.678 30.300 0.005 0.000 0.870 97 R HN 0.570 nan 8.270 nan 0.000 0.451 98 S N 0.024 115.772 115.700 0.080 0.000 2.603 98 S HA 0.193 4.661 4.470 -0.004 0.000 0.220 98 S C 0.936 175.557 174.600 0.035 0.000 0.967 98 S CA 0.046 58.277 58.200 0.051 0.000 0.920 98 S CB 0.020 63.254 63.200 0.056 0.000 0.773 98 S HN 0.255 nan 8.310 nan 0.000 0.529 99 A N 1.983 124.829 122.820 0.044 0.000 2.531 99 A HA 0.287 4.604 4.320 -0.004 0.000 0.236 99 A C 1.319 178.885 177.584 -0.030 0.000 1.062 99 A CA -0.277 51.754 52.037 -0.010 0.000 0.760 99 A CB 0.082 19.063 19.000 -0.031 0.000 0.995 99 A HN 0.568 nan 8.150 nan 0.000 0.501 100 R N 0.450 120.921 120.500 -0.049 0.000 2.148 100 R HA -0.048 4.289 4.340 -0.004 0.000 0.227 100 R C 0.546 176.805 176.300 -0.069 0.000 1.103 100 R CA 1.604 57.675 56.100 -0.049 0.000 0.983 100 R CB -0.123 30.151 30.300 -0.043 0.000 0.874 100 R HN 0.869 nan 8.270 nan 0.000 0.451 101 R N -0.153 120.283 120.500 -0.106 0.000 2.680 101 R HA 0.367 4.705 4.340 -0.004 0.000 0.269 101 R C -1.554 174.630 176.300 -0.192 0.000 1.026 101 R CA -0.998 55.021 56.100 -0.135 0.000 0.889 101 R CB 1.403 31.616 30.300 -0.145 0.000 1.241 101 R HN -0.232 nan 8.270 nan 0.000 0.463 102 K N 3.087 123.383 120.400 -0.174 0.000 2.413 102 K HA 0.434 4.752 4.320 -0.004 0.000 0.257 102 K C -1.162 175.299 176.600 -0.232 0.000 0.946 102 K CA -0.651 55.531 56.287 -0.174 0.000 0.823 102 K CB 1.318 33.798 32.500 -0.033 0.000 1.109 102 K HN 0.624 nan 8.250 nan 0.000 0.427 103 I N 3.403 123.739 120.570 -0.390 0.000 2.354 103 I HA 0.165 4.333 4.170 -0.004 0.000 0.292 103 I C -0.141 175.867 176.117 -0.182 0.000 0.989 103 I CA -0.705 60.380 61.300 -0.358 0.000 1.188 103 I CB 2.095 39.733 38.000 -0.603 0.000 1.342 103 I HN 0.562 nan 8.210 nan 0.000 0.457 104 T N 7.326 121.819 114.554 -0.101 0.000 2.743 104 T HA 0.407 4.755 4.350 -0.004 0.000 0.293 104 T C 0.241 174.908 174.700 -0.054 0.000 0.945 104 T CA -0.498 61.587 62.100 -0.024 0.000 1.030 104 T CB 0.317 69.183 68.868 -0.004 0.000 0.912 104 T HN 0.269 nan 8.240 nan 0.000 0.483 105 L N 5.869 127.050 121.223 -0.070 0.000 2.483 105 L HA 0.191 4.528 4.340 -0.004 0.000 0.276 105 L C -1.170 175.522 176.870 -0.298 0.000 1.213 105 L CA -1.512 53.198 54.840 -0.217 0.000 0.843 105 L CB 0.187 42.017 42.059 -0.382 0.000 1.107 105 L HN 0.432 nan 8.230 nan 0.000 0.487 106 P HA 0.082 nan 4.420 nan 0.000 0.235 106 P C -1.478 175.800 177.300 -0.036 0.000 1.725 106 P CA 0.205 63.214 63.100 -0.153 0.000 0.894 106 P CB -0.391 31.316 31.700 0.012 0.000 1.704 107 Y N -3.741 116.685 120.300 0.209 0.000 2.638 107 Y HA 0.437 4.987 4.550 0.000 0.000 0.334 107 Y C 0.024 176.079 175.900 0.258 0.000 1.182 107 Y CA -1.766 56.448 58.100 0.189 0.000 1.102 107 Y CB -0.224 38.340 38.460 0.174 0.000 1.343 107 Y HN -0.095 nan 8.280 nan 0.000 0.463 108 S N -0.144 115.746 115.700 0.317 0.000 2.641 108 S HA 0.490 4.958 4.470 -0.004 0.000 0.261 108 S C 1.112 175.575 174.600 -0.229 0.000 1.257 108 S CA -0.107 58.171 58.200 0.131 0.000 0.983 108 S CB 0.914 64.128 63.200 0.023 0.000 0.990 108 S HN 1.506 nan 8.310 nan 0.000 0.572 109 G N -0.250 108.039 108.800 -0.852 0.000 2.920 109 G HA2 0.024 3.982 3.960 -0.004 0.000 0.208 109 G HA3 0.024 3.982 3.960 -0.004 0.000 0.208 109 G C 0.409 174.863 174.900 -0.743 0.000 1.159 109 G CA -0.288 43.862 45.100 -1.583 0.000 0.784 109 G HN 0.800 nan 8.290 nan 0.000 0.535 110 N N -0.311 118.127 118.700 -0.437 0.000 2.412 110 N HA -0.029 4.709 4.740 -0.004 0.000 0.258 110 N C 1.059 176.471 175.510 -0.163 0.000 1.236 110 N CA -0.269 52.613 53.050 -0.281 0.000 0.882 110 N CB 0.320 38.722 38.487 -0.142 0.000 1.066 110 N HN 0.100 nan 8.380 nan 0.000 0.465 111 Y N 1.880 122.104 120.300 -0.127 0.000 2.151 111 Y HA -0.224 4.323 4.550 -0.004 0.000 0.284 111 Y C 1.819 177.676 175.900 -0.072 0.000 1.166 111 Y CA 1.508 59.556 58.100 -0.087 0.000 1.163 111 Y CB -0.269 38.158 38.460 -0.054 0.000 0.974 111 Y HN 0.718 nan 8.280 nan 0.000 0.511 112 E N -0.703 119.562 120.200 0.109 0.000 2.051 112 E HA -0.207 4.141 4.350 -0.004 0.000 0.192 112 E C 2.356 178.967 176.600 0.017 0.000 0.991 112 E CA 0.953 57.381 56.400 0.047 0.000 0.799 112 E CB -0.092 29.630 29.700 0.035 0.000 0.748 112 E HN 0.243 nan 8.360 nan 0.000 0.449 113 R N 0.660 121.163 120.500 0.004 0.000 2.081 113 R HA -0.090 4.247 4.340 -0.004 0.000 0.235 113 R C 2.451 178.714 176.300 -0.061 0.000 1.131 113 R CA 0.888 56.990 56.100 0.002 0.000 0.960 113 R CB -0.869 29.452 30.300 0.035 0.000 0.856 113 R HN 0.259 nan 8.270 nan 0.000 0.436 114 L N 0.796 121.961 121.223 -0.097 0.000 2.056 114 L HA -0.185 4.153 4.340 -0.004 0.000 0.207 114 L C 2.567 179.354 176.870 -0.139 0.000 1.078 114 L CA 1.339 56.057 54.840 -0.203 0.000 0.749 114 L CB -0.368 41.637 42.059 -0.089 0.000 0.901 114 L HN 0.221 nan 8.230 nan 0.000 0.433 115 Q N -0.231 119.541 119.800 -0.047 0.000 2.170 115 Q HA -0.186 4.152 4.340 -0.004 0.000 0.203 115 Q C 2.279 178.253 176.000 -0.044 0.000 0.976 115 Q CA 1.351 57.131 55.803 -0.038 0.000 0.858 115 Q CB -0.064 28.663 28.738 -0.019 0.000 0.907 115 Q HN 0.549 nan 8.270 nan 0.000 0.433 116 I N 0.371 120.918 120.570 -0.037 0.000 2.202 116 I HA -0.258 3.910 4.170 -0.004 0.000 0.242 116 I C 2.394 178.493 176.117 -0.029 0.000 1.091 116 I CA 0.961 62.249 61.300 -0.019 0.000 1.368 116 I CB -0.372 37.630 38.000 0.005 0.000 1.058 116 I HN 0.154 nan 8.210 nan 0.000 0.410 117 A N 0.648 123.423 122.820 -0.076 0.000 1.933 117 A HA -0.111 4.206 4.320 -0.004 0.000 0.218 117 A C 2.467 180.005 177.584 -0.077 0.000 1.175 117 A CA 1.765 53.753 52.037 -0.083 0.000 0.628 117 A CB -0.722 18.102 19.000 -0.293 0.000 0.814 117 A HN 0.434 nan 8.150 nan 0.000 0.444 118 A N -1.979 120.778 122.820 -0.104 0.000 2.066 118 A HA 0.360 4.678 4.320 -0.004 0.000 0.218 118 A C 2.012 179.574 177.584 -0.037 0.000 1.157 118 A CA 1.475 53.471 52.037 -0.067 0.000 0.670 118 A CB -0.871 18.088 19.000 -0.068 0.000 0.804 118 A HN 1.915 nan 8.150 nan 0.000 0.453 119 G N -0.837 107.944 108.800 -0.031 0.000 2.143 119 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.249 119 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.249 119 G C 0.025 174.913 174.900 -0.020 0.000 0.981 119 G CA 0.702 45.791 45.100 -0.019 0.000 0.665 119 G HN 1.247 nan 8.290 nan 0.000 0.528 120 K N -0.991 119.393 120.400 -0.027 0.000 2.562 120 K HA 0.667 4.985 4.320 -0.004 0.000 0.267 120 K C -3.393 173.186 176.600 -0.035 0.000 0.938 120 K CA -2.014 54.256 56.287 -0.028 0.000 0.840 120 K CB 2.648 35.132 32.500 -0.027 0.000 1.390 120 K HN 0.021 nan 8.250 nan 0.000 0.428 121 P HA 0.189 nan 4.420 nan 0.000 0.276 121 P C -0.159 177.101 177.300 -0.066 0.000 1.252 121 P CA -0.517 62.552 63.100 -0.052 0.000 0.802 121 P CB 0.965 32.636 31.700 -0.050 0.000 1.035 122 R N 0.263 120.701 120.500 -0.102 0.000 2.117 122 R HA -0.188 4.150 4.340 -0.004 0.000 0.243 122 R C 1.943 178.188 176.300 -0.092 0.000 1.143 122 R CA 1.775 57.801 56.100 -0.122 0.000 0.968 122 R CB -0.438 29.723 30.300 -0.233 0.000 0.863 122 R HN 0.533 nan 8.270 nan 0.000 0.444 123 E N 0.247 120.396 120.200 -0.084 0.000 2.273 123 E HA -0.170 4.178 4.350 -0.004 0.000 0.198 123 E C 1.172 177.744 176.600 -0.047 0.000 1.002 123 E CA 1.214 57.577 56.400 -0.062 0.000 0.828 123 E CB 0.131 29.799 29.700 -0.054 0.000 0.747 123 E HN 0.204 nan 8.360 nan 0.000 0.491 124 K N -0.325 120.048 120.400 -0.045 0.000 2.358 124 K HA 0.232 4.550 4.320 -0.004 0.000 0.200 124 K C -0.098 176.482 176.600 -0.033 0.000 1.030 124 K CA -0.005 56.261 56.287 -0.035 0.000 1.097 124 K CB 0.902 33.383 32.500 -0.031 0.000 0.862 124 K HN 0.121 nan 8.250 nan 0.000 0.534 125 I N 3.405 123.952 120.570 -0.038 0.000 2.307 125 I HA 0.195 4.363 4.170 -0.004 0.000 0.289 125 I C -2.486 173.612 176.117 -0.032 0.000 1.021 125 I CA -2.468 58.812 61.300 -0.032 0.000 1.224 125 I CB 1.139 39.120 38.000 -0.031 0.000 1.376 125 I HN -0.282 nan 8.210 nan 0.000 0.470 126 P HA 0.147 nan 4.420 nan 0.000 0.266 126 P C -0.595 176.687 177.300 -0.030 0.000 1.195 126 P CA 0.169 63.251 63.100 -0.030 0.000 0.768 126 P CB 0.496 32.179 31.700 -0.027 0.000 0.838 127 I N -0.761 119.787 120.570 -0.037 0.000 3.108 127 I HA 0.981 5.149 4.170 -0.004 0.000 0.312 127 I C 0.132 176.212 176.117 -0.062 0.000 1.095 127 I CA -0.968 60.309 61.300 -0.039 0.000 1.000 127 I CB 2.322 40.304 38.000 -0.030 0.000 1.229 127 I HN 0.565 nan 8.210 nan 0.000 0.454 128 G N 1.613 110.365 108.800 -0.079 0.000 2.368 128 G HA2 0.103 4.061 3.960 -0.004 0.000 0.302 128 G HA3 0.103 4.061 3.960 -0.004 0.000 0.302 128 G C -0.312 174.517 174.900 -0.118 0.000 1.329 128 G CA -0.607 44.419 45.100 -0.124 0.000 0.935 128 G HN 0.699 nan 8.290 nan 0.000 0.590 129 L N 0.210 121.341 121.223 -0.153 0.000 2.056 129 L HA 0.017 4.355 4.340 -0.004 0.000 0.207 129 L C -0.221 176.641 176.870 -0.014 0.000 1.078 129 L CA 1.716 56.512 54.840 -0.074 0.000 0.749 129 L CB -1.046 40.962 42.059 -0.084 0.000 0.901 129 L HN 0.364 nan 8.230 nan 0.000 0.433 130 P HA -0.161 nan 4.420 nan 0.000 0.215 130 P C 1.515 178.807 177.300 -0.013 0.000 1.153 130 P CA 1.708 64.799 63.100 -0.015 0.000 0.853 130 P CB 0.021 31.710 31.700 -0.018 0.000 0.788 131 A N -0.698 122.110 122.820 -0.020 0.000 1.933 131 A HA -0.182 4.136 4.320 -0.004 0.000 0.218 131 A C 2.113 179.695 177.584 -0.003 0.000 1.175 131 A CA 1.401 53.429 52.037 -0.016 0.000 0.628 131 A CB -1.646 17.341 19.000 -0.021 0.000 0.814 131 A HN 0.146 nan 8.150 nan 0.000 0.444 132 L N 0.429 121.659 121.223 0.012 0.000 2.046 132 L HA -0.155 4.183 4.340 -0.004 0.000 0.208 132 L C 1.953 178.842 176.870 0.031 0.000 1.077 132 L CA 2.759 57.624 54.840 0.041 0.000 0.747 132 L CB -0.783 41.338 42.059 0.104 0.000 0.896 132 L HN 0.511 nan 8.230 nan 0.000 0.432 133 D N -1.550 118.868 120.400 0.031 0.000 2.116 133 D HA -0.218 4.420 4.640 -0.004 0.000 0.193 133 D C 1.894 178.198 176.300 0.007 0.000 0.998 133 D CA 1.950 55.965 54.000 0.026 0.000 0.836 133 D CB -0.049 40.772 40.800 0.034 0.000 0.951 133 D HN 0.395 nan 8.370 nan 0.000 0.449 134 T N -0.404 114.149 114.554 -0.003 0.000 2.788 134 T HA -0.117 4.231 4.350 -0.004 0.000 0.268 134 T C 1.933 176.616 174.700 -0.027 0.000 1.044 134 T CA 1.494 63.586 62.100 -0.012 0.000 1.139 134 T CB -0.538 68.320 68.868 -0.015 0.000 0.867 134 T HN 0.304 nan 8.240 nan 0.000 0.454 135 A N 1.148 123.949 122.820 -0.032 0.000 1.877 135 A HA -0.004 4.314 4.320 -0.004 0.000 0.216 135 A C 2.279 179.801 177.584 -0.102 0.000 1.186 135 A CA 1.160 53.160 52.037 -0.060 0.000 0.620 135 A CB -0.757 18.216 19.000 -0.046 0.000 0.822 135 A HN 0.513 nan 8.150 nan 0.000 0.443 136 I N -0.124 120.395 120.570 -0.085 0.000 2.163 136 I HA -0.259 3.909 4.170 -0.004 0.000 0.243 136 I C 2.725 178.775 176.117 -0.112 0.000 1.085 136 I CA 1.570 62.800 61.300 -0.117 0.000 1.347 136 I CB -0.375 37.578 38.000 -0.077 0.000 1.044 136 I HN 0.229 nan 8.210 nan 0.000 0.408 137 S N 0.070 115.734 115.700 -0.059 0.000 2.370 137 S HA -0.198 4.270 4.470 -0.004 0.000 0.226 137 S C 2.070 176.649 174.600 -0.035 0.000 1.033 137 S CA 2.035 60.216 58.200 -0.031 0.000 1.011 137 S CB -0.458 62.746 63.200 0.006 0.000 0.852 137 S HN 0.466 nan 8.310 nan 0.000 0.457 138 T N 2.762 117.286 114.554 -0.050 0.000 2.746 138 T HA 0.026 4.374 4.350 -0.004 0.000 0.267 138 T C 1.631 176.273 174.700 -0.096 0.000 1.039 138 T CA 0.976 63.046 62.100 -0.051 0.000 1.142 138 T CB -0.408 68.424 68.868 -0.059 0.000 0.866 138 T HN 0.284 nan 8.240 nan 0.000 0.444 139 L N 0.572 121.686 121.223 -0.182 0.000 2.456 139 L HA 0.062 4.400 4.340 -0.004 0.000 0.224 139 L C 2.160 178.896 176.870 -0.222 0.000 1.148 139 L CA 0.467 55.139 54.840 -0.278 0.000 0.825 139 L CB -0.579 41.143 42.059 -0.562 0.000 0.937 139 L HN 0.266 nan 8.230 nan 0.000 0.450 140 L N -1.189 119.903 121.223 -0.218 0.000 2.201 140 L HA -0.117 4.221 4.340 -0.004 0.000 0.212 140 L C 0.189 176.727 176.870 -0.553 0.000 1.105 140 L CA 0.885 55.509 54.840 -0.360 0.000 0.775 140 L CB -0.263 41.544 42.059 -0.421 0.000 0.913 140 L HN 0.334 nan 8.230 nan 0.000 0.440 141 H N -3.129 115.949 119.070 0.014 0.000 2.689 141 H HA 0.225 4.779 4.556 -0.005 0.000 0.346 141 H C -1.050 174.328 175.328 0.084 0.000 1.037 141 H CA -0.863 55.230 56.048 0.075 0.000 1.234 141 H CB 1.111 30.904 29.762 0.052 0.000 1.572 141 H HN -0.140 nan 8.280 nan 0.000 0.524 142 Y N 3.059 123.449 120.300 0.149 0.000 2.632 142 Y HA 0.149 4.700 4.550 0.001 0.000 0.329 142 Y C -0.331 175.621 175.900 0.087 0.000 1.174 142 Y CA 0.344 58.503 58.100 0.098 0.000 1.469 142 Y CB 0.391 38.998 38.460 0.245 0.000 1.242 142 Y HN 0.645 nan 8.280 nan 0.000 0.540 143 D N 3.843 123.926 120.400 -0.529 0.000 2.354 143 D HA 0.058 4.696 4.640 -0.004 0.000 0.230 143 D C 0.274 176.295 176.300 -0.465 0.000 1.361 143 D CA 0.277 53.982 54.000 -0.492 0.000 0.992 143 D CB 0.993 41.688 40.800 -0.176 0.000 1.409 143 D HN 0.590 nan 8.370 nan 0.000 0.573 144 S N 1.671 117.032 115.700 -0.565 0.000 2.383 144 S HA -0.133 4.335 4.470 -0.004 0.000 0.227 144 S C 1.643 176.324 174.600 0.134 0.000 1.026 144 S CA 1.440 59.579 58.200 -0.103 0.000 0.981 144 S CB -0.186 63.046 63.200 0.053 0.000 0.818 144 S HN 0.412 nan 8.310 nan 0.000 0.472 145 T N 2.683 117.255 114.554 0.029 0.000 2.737 145 T HA 0.115 4.463 4.350 -0.004 0.000 0.265 145 T C 2.241 176.941 174.700 -0.000 0.000 1.038 145 T CA 1.415 63.534 62.100 0.032 0.000 1.144 145 T CB -0.820 68.052 68.868 0.006 0.000 0.866 145 T HN 0.626 nan 8.240 nan 0.000 0.434 146 A N 1.415 124.219 122.820 -0.027 0.000 1.933 146 A HA 0.185 4.503 4.320 -0.004 0.000 0.218 146 A C 2.628 180.199 177.584 -0.021 0.000 1.175 146 A CA 1.760 53.779 52.037 -0.031 0.000 0.628 146 A CB -1.058 17.916 19.000 -0.043 0.000 0.814 146 A HN 0.498 nan 8.150 nan 0.000 0.444 147 A N -0.105 122.714 122.820 -0.000 0.000 1.972 147 A HA 0.148 4.466 4.320 -0.004 0.000 0.219 147 A C 2.464 180.095 177.584 0.079 0.000 1.169 147 A CA 2.017 54.077 52.037 0.039 0.000 0.635 147 A CB -0.915 18.155 19.000 0.116 0.000 0.810 147 A HN 1.023 nan 8.150 nan 0.000 0.446 148 A N -0.411 122.439 122.820 0.049 0.000 1.877 148 A HA 0.111 4.428 4.320 -0.004 0.000 0.216 148 A C 2.426 179.978 177.584 -0.053 0.000 1.186 148 A CA 1.957 53.918 52.037 -0.128 0.000 0.620 148 A CB -1.398 17.383 19.000 -0.365 0.000 0.822 148 A HN 0.718 nan 8.150 nan 0.000 0.443 149 G N -0.584 108.193 108.800 -0.038 0.000 2.418 149 G HA2 0.013 3.971 3.960 -0.004 0.000 0.217 149 G HA3 0.013 3.971 3.960 -0.004 0.000 0.217 149 G C 1.763 176.658 174.900 -0.008 0.000 1.158 149 G CA 1.486 46.573 45.100 -0.022 0.000 0.771 149 G HN 0.807 nan 8.290 nan 0.000 0.545 150 A N 0.586 123.394 122.820 -0.018 0.000 1.908 150 A HA 0.050 4.368 4.320 -0.004 0.000 0.218 150 A C 2.438 180.012 177.584 -0.017 0.000 1.181 150 A CA 1.394 53.409 52.037 -0.036 0.000 0.627 150 A CB -0.435 18.517 19.000 -0.080 0.000 0.818 150 A HN 0.359 nan 8.150 nan 0.000 0.445 151 L N -0.776 120.457 121.223 0.017 0.000 2.141 151 L HA -0.124 4.214 4.340 -0.004 0.000 0.209 151 L C 2.495 179.438 176.870 0.121 0.000 1.094 151 L CA 0.694 55.586 54.840 0.085 0.000 0.763 151 L CB -0.441 41.756 42.059 0.231 0.000 0.908 151 L HN 0.366 nan 8.230 nan 0.000 0.437 152 L N -1.095 120.191 121.223 0.104 0.000 2.046 152 L HA -0.214 4.124 4.340 -0.004 0.000 0.208 152 L C 2.501 179.442 176.870 0.117 0.000 1.077 152 L CA 0.938 55.864 54.840 0.143 0.000 0.747 152 L CB -0.546 41.566 42.059 0.088 0.000 0.896 152 L HN 0.059 nan 8.230 nan 0.000 0.432 153 V N -0.186 119.765 119.914 0.062 0.000 2.295 153 V HA -0.292 3.826 4.120 -0.004 0.000 0.246 153 V C 2.362 178.499 176.094 0.072 0.000 1.049 153 V CA 1.761 64.089 62.300 0.048 0.000 1.024 153 V CB -0.433 31.401 31.823 0.018 0.000 0.648 153 V HN 0.329 nan 8.190 nan 0.000 0.447 154 L N -0.009 121.252 121.223 0.065 0.000 2.012 154 L HA -0.159 4.179 4.340 -0.004 0.000 0.210 154 L C 2.183 179.126 176.870 0.121 0.000 1.073 154 L CA 1.957 56.844 54.840 0.079 0.000 0.748 154 L CB -0.499 41.576 42.059 0.026 0.000 0.891 154 L HN 0.220 nan 8.230 nan 0.000 0.431 155 I N -0.787 119.863 120.570 0.133 0.000 2.226 155 I HA -0.335 3.833 4.170 -0.004 0.000 0.245 155 I C 2.542 178.749 176.117 0.150 0.000 1.100 155 I CA 1.528 62.909 61.300 0.136 0.000 1.374 155 I CB -0.347 37.719 38.000 0.110 0.000 1.057 155 I HN 0.418 nan 8.210 nan 0.000 0.413 156 Q N -0.168 119.737 119.800 0.174 0.000 2.119 156 Q HA -0.164 4.174 4.340 -0.004 0.000 0.201 156 Q C 2.091 178.166 176.000 0.126 0.000 0.972 156 Q CA 2.020 57.914 55.803 0.151 0.000 0.847 156 Q CB -0.197 28.609 28.738 0.113 0.000 0.903 156 Q HN 0.623 nan 8.270 nan 0.000 0.433 157 T N -2.981 111.654 114.554 0.134 0.000 3.100 157 T HA 0.022 4.370 4.350 -0.004 0.000 0.253 157 T C 1.565 176.430 174.700 0.275 0.000 1.118 157 T CA 0.918 63.126 62.100 0.180 0.000 1.058 157 T CB 0.104 69.055 68.868 0.138 0.000 0.953 157 T HN 0.356 nan 8.240 nan 0.000 0.515 158 T N -0.756 113.913 114.554 0.192 0.000 3.463 158 T HA 0.573 4.921 4.350 -0.004 0.000 0.203 158 T C 2.286 176.985 174.700 -0.002 0.000 0.955 158 T CA 0.472 62.661 62.100 0.148 0.000 1.230 158 T CB -0.732 68.282 68.868 0.244 0.000 1.392 158 T HN 0.184 nan 8.240 nan 0.000 0.361 159 A N 2.080 124.910 122.820 0.016 0.000 1.873 159 A HA -0.136 4.182 4.320 -0.004 0.000 0.218 159 A C 2.363 179.880 177.584 -0.112 0.000 1.193 159 A CA 1.961 53.959 52.037 -0.065 0.000 0.629 159 A CB -0.929 18.052 19.000 -0.031 0.000 0.826 159 A HN 0.629 nan 8.150 nan 0.000 0.447 160 E N -0.235 119.960 120.200 -0.009 0.000 2.106 160 E HA -0.090 4.258 4.350 -0.004 0.000 0.192 160 E C 2.322 178.974 176.600 0.087 0.000 0.984 160 E CA 1.163 57.596 56.400 0.056 0.000 0.806 160 E CB -0.611 29.182 29.700 0.155 0.000 0.750 160 E HN 0.595 nan 8.360 nan 0.000 0.458 161 A N 1.614 124.468 122.820 0.056 0.000 1.930 161 A HA -0.039 4.279 4.320 -0.004 0.000 0.217 161 A C 2.435 179.976 177.584 -0.070 0.000 1.175 161 A CA 1.797 53.860 52.037 0.043 0.000 0.627 161 A CB -0.492 18.561 19.000 0.088 0.000 0.815 161 A HN 0.257 nan 8.150 nan 0.000 0.443 162 A N -0.013 122.710 122.820 -0.163 0.000 1.902 162 A HA -0.175 4.143 4.320 -0.004 0.000 0.217 162 A C 2.236 179.685 177.584 -0.224 0.000 1.181 162 A CA 1.599 53.501 52.037 -0.226 0.000 0.623 162 A CB -0.425 18.422 19.000 -0.254 0.000 0.818 162 A HN 0.561 nan 8.150 nan 0.000 0.443 163 R N -2.276 118.044 120.500 -0.300 0.000 2.115 163 R HA 0.079 4.417 4.340 -0.004 0.000 0.226 163 R C -0.688 175.245 176.300 -0.611 0.000 1.100 163 R CA 0.629 56.398 56.100 -0.552 0.000 0.980 163 R CB -0.040 29.656 30.300 -1.007 0.000 0.875 163 R HN 0.479 nan 8.270 nan 0.000 0.445 164 F N -0.292 119.642 119.950 -0.027 0.000 2.536 164 F HA 0.282 4.807 4.527 -0.003 0.000 0.322 164 F C 0.917 176.750 175.800 0.055 0.000 1.144 164 F CA -1.071 56.963 58.000 0.056 0.000 0.924 164 F CB 1.799 40.865 39.000 0.110 0.000 1.181 164 F HN -0.337 nan 8.300 nan 0.000 0.438 165 K N 2.092 122.626 120.400 0.223 0.000 2.103 165 K HA -0.251 4.067 4.320 -0.004 0.000 0.207 165 K C 1.814 178.520 176.600 0.177 0.000 1.048 165 K CA 1.779 58.154 56.287 0.146 0.000 0.930 165 K CB -0.182 32.387 32.500 0.115 0.000 0.716 165 K HN 0.752 nan 8.250 nan 0.000 0.444 166 Y N 1.183 121.561 120.300 0.130 0.000 2.181 166 Y HA -0.195 4.352 4.550 -0.005 0.000 0.288 166 Y C 1.649 177.590 175.900 0.068 0.000 1.146 166 Y CA 1.699 59.847 58.100 0.079 0.000 1.164 166 Y CB -0.054 38.437 38.460 0.051 0.000 0.982 166 Y HN 0.023 nan 8.280 nan 0.000 0.515 167 I N 0.237 120.891 120.570 0.140 0.000 2.252 167 I HA -0.278 3.890 4.170 -0.004 0.000 0.245 167 I C 2.523 178.647 176.117 0.012 0.000 1.102 167 I CA 1.808 63.127 61.300 0.033 0.000 1.385 167 I CB -0.582 37.514 38.000 0.160 0.000 1.064 167 I HN 0.346 nan 8.210 nan 0.000 0.414 168 E N 1.256 121.499 120.200 0.072 0.000 2.070 168 E HA -0.316 4.032 4.350 -0.004 0.000 0.197 168 E C 2.161 178.815 176.600 0.089 0.000 1.004 168 E CA 1.747 58.217 56.400 0.117 0.000 0.805 168 E CB -0.052 29.667 29.700 0.032 0.000 0.744 168 E HN 0.548 nan 8.360 nan 0.000 0.451 169 Q N -0.384 119.405 119.800 -0.019 0.000 2.124 169 Q HA -0.182 4.156 4.340 -0.004 0.000 0.202 169 Q C 2.391 178.299 176.000 -0.153 0.000 0.977 169 Q CA 1.248 57.008 55.803 -0.071 0.000 0.850 169 Q CB -0.027 28.657 28.738 -0.090 0.000 0.901 169 Q HN 0.314 nan 8.270 nan 0.000 0.429 170 Q N 0.133 119.772 119.800 -0.267 0.000 2.084 170 Q HA -0.142 4.195 4.340 -0.004 0.000 0.202 170 Q C 2.125 178.021 176.000 -0.173 0.000 0.978 170 Q CA 1.014 56.652 55.803 -0.275 0.000 0.844 170 Q CB -0.033 28.493 28.738 -0.354 0.000 0.898 170 Q HN 0.417 nan 8.270 nan 0.000 0.426 171 I N 0.858 121.345 120.570 -0.138 0.000 2.353 171 I HA -0.207 3.961 4.170 -0.004 0.000 0.248 171 I C 2.240 178.180 176.117 -0.295 0.000 1.119 171 I CA 1.135 62.300 61.300 -0.226 0.000 1.417 171 I CB -1.133 36.696 38.000 -0.286 0.000 1.078 171 I HN 0.260 nan 8.210 nan 0.000 0.421 172 Q N 0.601 120.303 119.800 -0.163 0.000 2.170 172 Q HA -0.208 4.130 4.340 -0.004 0.000 0.203 172 Q C 1.969 177.874 176.000 -0.158 0.000 0.976 172 Q CA 1.361 57.090 55.803 -0.124 0.000 0.858 172 Q CB -0.106 28.643 28.738 0.018 0.000 0.907 172 Q HN 0.567 nan 8.270 nan 0.000 0.433 173 E N 0.292 120.412 120.200 -0.133 0.000 2.274 173 E HA -0.106 4.242 4.350 -0.004 0.000 0.194 173 E C 0.726 177.248 176.600 -0.130 0.000 0.996 173 E CA 0.482 56.816 56.400 -0.111 0.000 0.840 173 E CB 0.170 29.813 29.700 -0.096 0.000 0.772 173 E HN 0.176 nan 8.360 nan 0.000 0.491 174 R N -0.071 120.325 120.500 -0.173 0.000 2.831 174 R HA 0.270 4.608 4.340 -0.004 0.000 0.337 174 R C 1.139 177.291 176.300 -0.245 0.000 1.200 174 R CA -0.063 55.937 56.100 -0.167 0.000 1.088 174 R CB 0.658 30.872 30.300 -0.143 0.000 1.397 174 R HN 0.018 nan 8.270 nan 0.000 0.581 175 A N 0.067 122.655 122.820 -0.388 0.000 1.969 175 A HA -0.118 4.200 4.320 -0.004 0.000 0.218 175 A C 0.752 177.971 177.584 -0.608 0.000 1.169 175 A CA 1.157 52.819 52.037 -0.627 0.000 0.635 175 A CB -0.076 18.311 19.000 -1.022 0.000 0.810 175 A HN 0.413 nan 8.150 nan 0.000 0.445 176 Y N -2.027 118.254 120.300 -0.032 0.000 2.626 176 Y HA 0.440 4.987 4.550 -0.004 0.000 0.248 176 Y C 0.531 176.408 175.900 -0.038 0.000 1.147 176 Y CA -0.448 57.633 58.100 -0.032 0.000 1.219 176 Y CB 0.463 38.910 38.460 -0.023 0.000 1.279 176 Y HN 0.222 nan 8.280 nan 0.000 0.541 177 R N 1.076 121.600 120.500 0.039 0.000 2.518 177 R HA 0.231 4.569 4.340 -0.004 0.000 0.287 177 R C -1.794 174.489 176.300 -0.027 0.000 1.135 177 R CA -0.466 55.642 56.100 0.013 0.000 0.967 177 R CB 0.990 31.305 30.300 0.025 0.000 1.212 177 R HN -0.045 nan 8.270 nan 0.000 0.422 178 D N 2.630 123.013 120.400 -0.029 0.000 2.362 178 D HA 0.123 4.761 4.640 -0.004 0.000 0.242 178 D C -0.363 175.916 176.300 -0.035 0.000 1.132 178 D CA 0.521 54.497 54.000 -0.040 0.000 0.907 178 D CB 1.417 42.196 40.800 -0.034 0.000 1.195 178 D HN 0.496 nan 8.370 nan 0.000 0.429 179 E N 0.252 120.427 120.200 -0.042 0.000 2.372 179 E HA 0.311 4.658 4.350 -0.004 0.000 0.279 179 E C -0.763 175.814 176.600 -0.037 0.000 0.946 179 E CA -0.888 55.491 56.400 -0.035 0.000 0.769 179 E CB 1.931 31.609 29.700 -0.036 0.000 1.230 179 E HN 0.216 nan 8.360 nan 0.000 0.442 180 V N 1.192 121.087 119.914 -0.032 0.000 2.999 180 V HA 0.313 4.430 4.120 -0.004 0.000 0.307 180 V C -2.164 173.910 176.094 -0.034 0.000 1.084 180 V CA -1.083 61.197 62.300 -0.033 0.000 1.155 180 V CB -0.137 31.668 31.823 -0.031 0.000 0.975 180 V HN 0.588 nan 8.190 nan 0.000 0.490 181 P HA 0.152 nan 4.420 nan 0.000 0.269 181 P C 0.056 177.348 177.300 -0.013 0.000 1.209 181 P CA 0.074 63.156 63.100 -0.030 0.000 0.776 181 P CB 0.650 32.326 31.700 -0.041 0.000 0.876 182 S N 0.924 116.635 115.700 0.017 0.000 2.584 182 S HA 0.032 4.499 4.470 -0.004 0.000 0.270 182 S C 1.580 176.195 174.600 0.024 0.000 1.346 182 S CA 0.143 58.368 58.200 0.043 0.000 1.018 182 S CB -0.158 63.115 63.200 0.121 0.000 0.899 182 S HN 0.539 nan 8.310 nan 0.000 0.542 183 S N 1.643 117.346 115.700 0.004 0.000 2.419 183 S HA -0.100 4.367 4.470 -0.004 0.000 0.233 183 S C 1.983 176.560 174.600 -0.037 0.000 1.016 183 S CA 0.665 58.851 58.200 -0.023 0.000 0.974 183 S CB -1.203 61.981 63.200 -0.028 0.000 0.786 183 S HN 1.102 nan 8.310 nan 0.000 0.492 184 A N 2.009 124.811 122.820 -0.030 0.000 1.902 184 A HA -0.060 4.257 4.320 -0.004 0.000 0.217 184 A C 2.429 179.960 177.584 -0.088 0.000 1.181 184 A CA 2.109 54.073 52.037 -0.121 0.000 0.623 184 A CB -1.707 17.140 19.000 -0.256 0.000 0.818 184 A HN 0.531 nan 8.150 nan 0.000 0.443 185 T N 0.629 115.236 114.554 0.089 0.000 2.652 185 T HA -0.137 4.210 4.350 -0.004 0.000 0.267 185 T C 1.810 176.477 174.700 -0.054 0.000 1.039 185 T CA 1.573 63.722 62.100 0.082 0.000 1.153 185 T CB -0.340 68.585 68.868 0.095 0.000 0.863 185 T HN 0.322 nan 8.240 nan 0.000 0.428 186 I N 1.342 121.875 120.570 -0.063 0.000 2.264 186 I HA -0.147 4.021 4.170 -0.004 0.000 0.248 186 I C 2.734 178.795 176.117 -0.093 0.000 1.111 186 I CA 1.203 62.442 61.300 -0.101 0.000 1.382 186 I CB -1.476 36.463 38.000 -0.100 0.000 1.060 186 I HN 0.263 nan 8.210 nan 0.000 0.418 187 S N 0.851 116.494 115.700 -0.094 0.000 2.368 187 S HA -0.121 4.347 4.470 -0.004 0.000 0.225 187 S C 2.141 176.673 174.600 -0.113 0.000 1.030 187 S CA 1.129 59.277 58.200 -0.088 0.000 0.999 187 S CB -0.167 62.976 63.200 -0.096 0.000 0.844 187 S HN 0.374 nan 8.310 nan 0.000 0.459 188 L N 0.946 122.025 121.223 -0.240 0.000 2.056 188 L HA -0.088 4.250 4.340 -0.004 0.000 0.207 188 L C 2.681 179.374 176.870 -0.295 0.000 1.078 188 L CA 1.595 56.130 54.840 -0.507 0.000 0.749 188 L CB -0.678 40.761 42.059 -1.033 0.000 0.901 188 L HN 0.389 nan 8.230 nan 0.000 0.433 189 E N 0.184 120.313 120.200 -0.118 0.000 2.058 189 E HA -0.228 4.120 4.350 -0.004 0.000 0.194 189 E C 1.898 178.652 176.600 0.256 0.000 0.997 189 E CA 1.400 57.893 56.400 0.155 0.000 0.801 189 E CB -0.199 29.572 29.700 0.118 0.000 0.746 189 E HN 0.439 nan 8.360 nan 0.000 0.450 190 N N 0.183 118.964 118.700 0.136 0.000 2.309 190 N HA -0.051 4.687 4.740 -0.004 0.000 0.182 190 N C 1.302 176.919 175.510 0.177 0.000 1.018 190 N CA 0.835 53.974 53.050 0.148 0.000 0.876 190 N CB 0.045 38.568 38.487 0.060 0.000 0.972 190 N HN -0.032 nan 8.380 nan 0.000 0.434 191 S N -0.736 115.072 115.700 0.180 0.000 2.556 191 S HA 0.036 4.504 4.470 -0.004 0.000 0.216 191 S C 1.186 175.985 174.600 0.331 0.000 0.970 191 S CA -0.612 57.705 58.200 0.195 0.000 0.912 191 S CB 0.114 63.389 63.200 0.125 0.000 0.790 191 S HN 0.464 nan 8.310 nan 0.000 0.504 192 W N 2.694 124.165 121.300 0.285 0.000 2.335 192 W HA -0.160 4.498 4.660 -0.004 0.000 0.311 192 W C 2.533 179.144 176.519 0.154 0.000 1.213 192 W CA 1.514 59.063 57.345 0.341 0.000 1.274 192 W CB -0.784 28.894 29.460 0.364 0.000 1.148 192 W HN 0.273 nan 8.180 nan 0.000 0.498 193 S N -0.153 115.595 115.700 0.080 0.000 2.359 193 S HA -0.130 4.338 4.470 -0.004 0.000 0.224 193 S C 2.108 176.604 174.600 -0.173 0.000 1.035 193 S CA 2.081 60.174 58.200 -0.178 0.000 1.018 193 S CB -1.241 61.968 63.200 0.015 0.000 0.876 193 S HN 0.392 nan 8.310 nan 0.000 0.448 194 G N 1.692 110.460 108.800 -0.053 0.000 2.459 194 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.217 194 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.217 194 G C 1.450 176.262 174.900 -0.146 0.000 1.183 194 G CA 1.057 46.114 45.100 -0.071 0.000 0.776 194 G HN 0.515 nan 8.290 nan 0.000 0.552 195 L N 0.640 121.815 121.223 -0.080 0.000 2.012 195 L HA -0.137 4.200 4.340 -0.004 0.000 0.210 195 L C 3.263 179.983 176.870 -0.250 0.000 1.073 195 L CA 1.482 56.256 54.840 -0.110 0.000 0.748 195 L CB -0.499 41.629 42.059 0.114 0.000 0.891 195 L HN 0.195 nan 8.230 nan 0.000 0.431 196 S N -0.541 114.959 115.700 -0.332 0.000 2.370 196 S HA -0.255 4.213 4.470 -0.004 0.000 0.226 196 S C 1.959 176.371 174.600 -0.313 0.000 1.033 196 S CA 1.616 59.576 58.200 -0.400 0.000 1.011 196 S CB -0.212 62.571 63.200 -0.696 0.000 0.852 196 S HN 0.330 nan 8.310 nan 0.000 0.457 197 K N 0.686 120.907 120.400 -0.298 0.000 2.025 197 K HA -0.095 4.222 4.320 -0.004 0.000 0.207 197 K C 2.175 178.605 176.600 -0.283 0.000 1.049 197 K CA 1.072 57.214 56.287 -0.242 0.000 0.933 197 K CB -0.074 32.310 32.500 -0.194 0.000 0.714 197 K HN 0.160 nan 8.250 nan 0.000 0.438 198 Q N 0.576 120.110 119.800 -0.443 0.000 2.167 198 Q HA -0.080 4.257 4.340 -0.004 0.000 0.202 198 Q C 2.146 177.735 176.000 -0.685 0.000 0.970 198 Q CA 1.128 56.497 55.803 -0.723 0.000 0.855 198 Q CB -0.105 27.800 28.738 -1.390 0.000 0.911 198 Q HN 0.446 nan 8.270 nan 0.000 0.438 199 I N 0.571 120.837 120.570 -0.508 0.000 2.315 199 I HA -0.296 3.872 4.170 -0.004 0.000 0.248 199 I C 2.330 178.465 176.117 0.030 0.000 1.117 199 I CA 1.125 62.341 61.300 -0.140 0.000 1.404 199 I CB -0.150 37.828 38.000 -0.037 0.000 1.071 199 I HN 0.225 nan 8.210 nan 0.000 0.419 200 Q N 0.353 120.116 119.800 -0.062 0.000 2.119 200 Q HA -0.110 4.227 4.340 -0.004 0.000 0.201 200 Q C 2.335 178.329 176.000 -0.010 0.000 0.972 200 Q CA 1.208 56.994 55.803 -0.027 0.000 0.847 200 Q CB -0.015 28.674 28.738 -0.081 0.000 0.903 200 Q HN 0.521 nan 8.270 nan 0.000 0.433 201 L N -0.064 121.127 121.223 -0.054 0.000 2.217 201 L HA -0.070 4.268 4.340 -0.004 0.000 0.211 201 L C 2.370 179.267 176.870 0.045 0.000 1.107 201 L CA 0.536 55.362 54.840 -0.024 0.000 0.783 201 L CB -0.492 41.532 42.059 -0.058 0.000 0.919 201 L HN 0.192 nan 8.230 nan 0.000 0.442 202 A N -0.144 122.732 122.820 0.094 0.000 2.019 202 A HA -0.235 4.083 4.320 -0.004 0.000 0.219 202 A C 2.213 179.961 177.584 0.274 0.000 1.164 202 A CA 1.295 53.452 52.037 0.201 0.000 0.644 202 A CB -0.349 18.788 19.000 0.227 0.000 0.805 202 A HN 0.491 nan 8.150 nan 0.000 0.449 203 Q N -0.837 119.115 119.800 0.254 0.000 2.096 203 Q HA -0.175 4.163 4.340 -0.004 0.000 0.208 203 Q C 1.722 177.771 176.000 0.080 0.000 0.993 203 Q CA 1.399 57.278 55.803 0.127 0.000 0.862 203 Q CB -0.424 28.310 28.738 -0.005 0.000 0.915 203 Q HN 0.646 nan 8.270 nan 0.000 0.416 204 G N -0.043 108.794 108.800 0.061 0.000 3.523 204 G HA2 0.026 3.984 3.960 -0.004 0.000 0.270 204 G HA3 0.026 3.984 3.960 -0.004 0.000 0.270 204 G C 0.236 175.168 174.900 0.053 0.000 1.134 204 G CA -0.369 44.757 45.100 0.042 0.000 0.825 204 G HN 0.237 nan 8.290 nan 0.000 0.534 205 N N 0.736 119.485 118.700 0.081 0.000 2.377 205 N HA 0.002 4.739 4.740 -0.004 0.000 0.259 205 N C 0.089 175.649 175.510 0.083 0.000 1.332 205 N CA -0.342 52.752 53.050 0.073 0.000 0.877 205 N CB -0.042 38.490 38.487 0.075 0.000 1.299 205 N HN -0.014 nan 8.380 nan 0.000 0.501 206 N N 0.663 119.420 118.700 0.095 0.000 2.725 206 N HA -0.187 4.551 4.740 -0.004 0.000 0.249 206 N C 0.757 176.325 175.510 0.097 0.000 1.103 206 N CA 1.411 54.516 53.050 0.091 0.000 0.707 206 N CB -1.513 37.005 38.487 0.052 0.000 1.043 206 N HN 0.702 nan 8.380 nan 0.000 0.553 207 G N -2.541 106.348 108.800 0.148 0.000 2.179 207 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.260 207 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.260 207 G C 0.014 174.917 174.900 0.004 0.000 0.977 207 G CA 0.344 45.461 45.100 0.029 0.000 0.641 207 G HN 0.460 nan 8.290 nan 0.000 0.533 208 V N 2.238 122.194 119.914 0.070 0.000 2.439 208 V HA 0.601 4.718 4.120 -0.004 0.000 0.282 208 V C 0.676 176.914 176.094 0.241 0.000 1.039 208 V CA -1.094 61.249 62.300 0.073 0.000 0.913 208 V CB 1.004 32.848 31.823 0.036 0.000 0.983 208 V HN 0.164 nan 8.190 nan 0.000 0.460 209 F N 4.772 124.699 119.950 -0.038 0.000 2.572 209 F HA 0.263 4.788 4.527 -0.004 0.000 0.370 209 F C 1.714 177.505 175.800 -0.015 0.000 1.103 209 F CA -0.408 57.576 58.000 -0.026 0.000 1.286 209 F CB 0.280 39.263 39.000 -0.030 0.000 1.105 209 F HN 0.489 nan 8.300 nan 0.000 0.583 210 R N 1.011 121.594 120.500 0.138 0.000 2.096 210 R HA -0.055 4.283 4.340 -0.004 0.000 0.235 210 R C 0.263 176.609 176.300 0.077 0.000 1.127 210 R CA 1.005 57.149 56.100 0.074 0.000 0.968 210 R CB -0.522 29.792 30.300 0.024 0.000 0.861 210 R HN 0.489 nan 8.270 nan 0.000 0.440 211 T N 2.278 116.888 114.554 0.093 0.000 2.937 211 T HA 0.342 4.690 4.350 -0.004 0.000 0.297 211 T C -2.687 172.120 174.700 0.178 0.000 0.991 211 T CA -1.448 60.706 62.100 0.091 0.000 0.990 211 T CB 2.798 71.688 68.868 0.038 0.000 0.991 211 T HN -0.133 nan 8.240 nan 0.000 0.440 212 P HA 0.233 nan 4.420 nan 0.000 0.267 212 P C -0.493 176.919 177.300 0.187 0.000 1.200 212 P CA -0.151 63.068 63.100 0.199 0.000 0.772 212 P CB 0.379 32.125 31.700 0.077 0.000 0.855 213 T N 1.939 116.638 114.554 0.243 0.000 2.771 213 T HA 0.339 4.687 4.350 -0.004 0.000 0.281 213 T C -0.234 174.524 174.700 0.096 0.000 0.982 213 T CA -0.449 61.750 62.100 0.165 0.000 0.978 213 T CB 0.603 69.604 68.868 0.222 0.000 0.930 213 T HN -0.012 nan 8.240 nan 0.000 0.447 214 V N 5.633 125.581 119.914 0.057 0.000 2.432 214 V HA 0.489 4.607 4.120 -0.004 0.000 0.275 214 V C -0.065 176.037 176.094 0.013 0.000 1.043 214 V CA -0.520 61.795 62.300 0.025 0.000 0.925 214 V CB 0.656 32.488 31.823 0.015 0.000 0.985 214 V HN 0.692 nan 8.190 nan 0.000 0.466 215 L N 4.547 125.765 121.223 -0.008 0.000 2.350 215 L HA 0.652 4.989 4.340 -0.004 0.000 0.260 215 L C -0.693 176.143 176.870 -0.056 0.000 1.015 215 L CA -1.049 53.770 54.840 -0.036 0.000 0.821 215 L CB 2.505 44.535 42.059 -0.048 0.000 1.370 215 L HN 0.292 nan 8.230 nan 0.000 0.416 216 V N 0.882 120.750 119.914 -0.076 0.000 2.439 216 V HA 0.172 4.290 4.120 -0.004 0.000 0.282 216 V C -0.310 175.713 176.094 -0.119 0.000 1.039 216 V CA -0.626 61.626 62.300 -0.080 0.000 0.913 216 V CB 1.400 33.182 31.823 -0.069 0.000 0.983 216 V HN 0.841 nan 8.190 nan 0.000 0.460 217 D N 3.286 123.623 120.400 -0.105 0.000 2.478 217 D HA 0.183 4.820 4.640 -0.004 0.000 0.269 217 D C 1.216 177.441 176.300 -0.126 0.000 1.232 217 D CA -0.386 53.533 54.000 -0.136 0.000 1.059 217 D CB 0.626 41.369 40.800 -0.096 0.000 1.104 217 D HN 0.239 nan 8.370 nan 0.000 0.566 218 S N -1.096 114.529 115.700 -0.125 0.000 2.383 218 S HA -0.191 4.277 4.470 -0.004 0.000 0.229 218 S C 1.453 176.054 174.600 0.001 0.000 1.030 218 S CA 1.581 59.761 58.200 -0.033 0.000 1.002 218 S CB -0.372 62.840 63.200 0.021 0.000 0.829 218 S HN 0.563 nan 8.310 nan 0.000 0.467 219 K N 0.947 121.337 120.400 -0.016 0.000 2.487 219 K HA 0.168 4.486 4.320 -0.004 0.000 0.192 219 K C 0.974 177.566 176.600 -0.014 0.000 1.027 219 K CA 0.657 56.939 56.287 -0.008 0.000 1.054 219 K CB -0.545 31.949 32.500 -0.011 0.000 0.824 219 K HN 0.296 nan 8.250 nan 0.000 0.510 220 G N 0.490 109.276 108.800 -0.023 0.000 2.143 220 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.248 220 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.248 220 G C -0.614 174.269 174.900 -0.029 0.000 0.991 220 G CA 0.038 45.123 45.100 -0.025 0.000 0.689 220 G HN 0.368 nan 8.290 nan 0.000 0.522 221 N N 0.303 118.983 118.700 -0.034 0.000 2.438 221 N HA 0.343 5.081 4.740 -0.004 0.000 0.282 221 N C 0.279 175.766 175.510 -0.039 0.000 1.037 221 N CA -0.577 52.454 53.050 -0.032 0.000 0.942 221 N CB 1.274 39.744 38.487 -0.029 0.000 1.136 221 N HN 0.409 nan 8.380 nan 0.000 0.481 222 R N 2.281 122.761 120.500 -0.033 0.000 2.347 222 R HA 0.253 4.591 4.340 -0.004 0.000 0.304 222 R C -1.061 175.220 176.300 -0.032 0.000 1.072 222 R CA -0.092 55.988 56.100 -0.033 0.000 0.980 222 R CB 0.332 30.617 30.300 -0.024 0.000 0.986 222 R HN 0.325 nan 8.270 nan 0.000 0.448 223 V N 4.117 124.009 119.914 -0.036 0.000 2.864 223 V HA 0.318 4.436 4.120 -0.004 0.000 0.314 223 V C -0.831 175.246 176.094 -0.029 0.000 1.073 223 V CA -0.759 61.519 62.300 -0.037 0.000 0.956 223 V CB 2.370 34.165 31.823 -0.047 0.000 1.023 223 V HN 0.826 nan 8.190 nan 0.000 0.435 224 Q N 4.778 124.558 119.800 -0.033 0.000 2.278 224 Q HA 0.476 4.813 4.340 -0.004 0.000 0.257 224 Q C -1.130 174.835 176.000 -0.059 0.000 0.928 224 Q CA -0.625 55.160 55.803 -0.028 0.000 0.932 224 Q CB 1.914 30.635 28.738 -0.028 0.000 1.221 224 Q HN 0.533 nan 8.270 nan 0.000 0.434 225 I N 2.844 123.385 120.570 -0.047 0.000 2.321 225 I HA 0.128 4.295 4.170 -0.004 0.000 0.291 225 I C 1.246 177.175 176.117 -0.313 0.000 0.998 225 I CA -0.047 61.165 61.300 -0.147 0.000 1.227 225 I CB 0.991 38.982 38.000 -0.015 0.000 1.368 225 I HN 0.685 nan 8.210 nan 0.000 0.466 226 T N 1.686 115.926 114.554 -0.522 0.000 2.958 226 T HA 0.211 4.558 4.350 -0.004 0.000 0.256 226 T C 0.303 174.489 174.700 -0.857 0.000 0.983 226 T CA -0.175 61.614 62.100 -0.519 0.000 0.924 226 T CB 0.086 68.816 68.868 -0.231 0.000 1.136 226 T HN 0.638 nan 8.240 nan 0.000 0.506 227 N N -0.274 117.804 118.700 -1.037 0.000 2.927 227 N HA 0.361 5.099 4.740 -0.004 0.000 0.248 227 N C 0.545 175.704 175.510 -0.585 0.000 1.443 227 N CA -0.449 52.163 53.050 -0.729 0.000 0.870 227 N CB 1.363 39.656 38.487 -0.323 0.000 1.444 227 N HN 0.040 nan 8.380 nan 0.000 0.519 228 V N -3.078 116.640 119.914 -0.327 0.000 3.444 228 V HA -0.030 4.088 4.120 -0.004 0.000 0.271 228 V C 1.530 177.497 176.094 -0.210 0.000 1.188 228 V CA 1.741 63.871 62.300 -0.282 0.000 1.168 228 V CB -1.599 29.830 31.823 -0.657 0.000 0.810 228 V HN 0.932 nan 8.190 nan 0.000 0.500 229 T N -2.506 111.935 114.554 -0.188 0.000 3.113 229 T HA 0.053 4.401 4.350 -0.004 0.000 0.256 229 T C 1.107 175.747 174.700 -0.099 0.000 1.131 229 T CA 0.807 62.837 62.100 -0.117 0.000 1.074 229 T CB -0.362 68.449 68.868 -0.096 0.000 0.944 229 T HN 0.569 nan 8.240 nan 0.000 0.516 230 S N 1.151 116.773 115.700 -0.131 0.000 2.560 230 S HA 0.102 4.570 4.470 -0.004 0.000 0.284 230 S C 1.432 176.009 174.600 -0.038 0.000 1.327 230 S CA -0.628 57.514 58.200 -0.096 0.000 1.055 230 S CB 0.127 63.248 63.200 -0.130 0.000 0.868 230 S HN 0.401 nan 8.310 nan 0.000 0.506 231 N N 3.085 121.771 118.700 -0.023 0.000 2.192 231 N HA -0.129 4.609 4.740 -0.004 0.000 0.188 231 N C 1.742 177.274 175.510 0.037 0.000 1.013 231 N CA 1.288 54.342 53.050 0.006 0.000 0.863 231 N CB -0.591 37.897 38.487 0.001 0.000 0.990 231 N HN 0.484 nan 8.380 nan 0.000 0.430 232 V N 0.665 120.602 119.914 0.039 0.000 2.392 232 V HA -0.165 3.953 4.120 -0.004 0.000 0.249 232 V C 2.338 178.516 176.094 0.140 0.000 1.059 232 V CA 1.243 63.604 62.300 0.101 0.000 1.051 232 V CB -0.406 31.481 31.823 0.106 0.000 0.658 232 V HN 0.087 nan 8.190 nan 0.000 0.455 233 V N 0.434 120.407 119.914 0.098 0.000 2.500 233 V HA -0.117 4.001 4.120 -0.004 0.000 0.243 233 V C 2.653 178.788 176.094 0.068 0.000 1.039 233 V CA 1.967 64.324 62.300 0.095 0.000 1.053 233 V CB -0.640 31.224 31.823 0.069 0.000 0.695 233 V HN 0.759 nan 8.190 nan 0.000 0.463 234 T N -2.827 111.754 114.554 0.044 0.000 3.023 234 T HA -0.020 4.328 4.350 -0.004 0.000 0.266 234 T C 1.630 176.360 174.700 0.050 0.000 1.093 234 T CA 1.483 63.607 62.100 0.040 0.000 1.129 234 T CB 0.114 68.994 68.868 0.021 0.000 0.899 234 T HN 0.407 nan 8.240 nan 0.000 0.491 235 S N 0.327 116.064 115.700 0.062 0.000 2.818 235 S HA 0.219 4.687 4.470 -0.004 0.000 0.251 235 S C 1.713 176.370 174.600 0.095 0.000 1.083 235 S CA -0.239 58.002 58.200 0.068 0.000 0.871 235 S CB -0.150 63.087 63.200 0.062 0.000 0.831 235 S HN 0.379 nan 8.310 nan 0.000 0.470 236 N N 1.970 120.749 118.700 0.131 0.000 2.178 236 N HA 0.169 4.907 4.740 -0.004 0.000 0.189 236 N C 0.566 176.203 175.510 0.211 0.000 1.048 236 N CA 0.327 53.501 53.050 0.207 0.000 0.855 236 N CB -0.390 38.248 38.487 0.252 0.000 1.028 236 N HN 0.345 nan 8.380 nan 0.000 0.441 237 I N 1.704 122.400 120.570 0.210 0.000 2.775 237 I HA -0.115 4.053 4.170 -0.004 0.000 0.290 237 I C 0.670 176.771 176.117 -0.027 0.000 1.203 237 I CA 0.298 61.614 61.300 0.027 0.000 1.433 237 I CB 0.603 38.639 38.000 0.060 0.000 1.354 237 I HN 0.309 nan 8.210 nan 0.000 0.579 238 Q N 6.825 126.557 119.800 -0.114 0.000 2.245 238 Q HA 0.399 4.737 4.340 -0.004 0.000 0.236 238 Q C -0.872 175.083 176.000 -0.076 0.000 0.842 238 Q CA 0.298 56.052 55.803 -0.081 0.000 0.945 238 Q CB 1.123 29.805 28.738 -0.094 0.000 1.122 238 Q HN 0.571 nan 8.270 nan 0.000 0.506 239 L N 0.869 122.076 121.223 -0.026 0.000 2.482 239 L HA 0.498 4.836 4.340 -0.004 0.000 0.263 239 L C -1.100 175.888 176.870 0.196 0.000 0.957 239 L CA -0.503 54.377 54.840 0.066 0.000 0.836 239 L CB 2.370 44.483 42.059 0.090 0.000 1.324 239 L HN -0.142 nan 8.230 nan 0.000 0.406 240 L N 3.457 124.708 121.223 0.046 0.000 2.305 240 L HA 0.435 4.772 4.340 -0.004 0.000 0.284 240 L C -0.483 176.257 176.870 -0.217 0.000 1.013 240 L CA -0.820 53.940 54.840 -0.134 0.000 0.819 240 L CB 1.948 43.926 42.059 -0.136 0.000 1.227 240 L HN 0.380 nan 8.230 nan 0.000 0.417 241 L N 4.489 125.328 121.223 -0.640 0.000 2.477 241 L HA 0.098 4.436 4.340 -0.004 0.000 0.272 241 L C 0.581 177.247 176.870 -0.341 0.000 1.157 241 L CA 0.614 55.101 54.840 -0.589 0.000 0.889 241 L CB 0.057 41.496 42.059 -1.034 0.000 1.158 241 L HN 0.549 nan 8.230 nan 0.000 0.473 242 N N 2.382 120.961 118.700 -0.203 0.000 2.454 242 N HA -0.079 4.659 4.740 -0.004 0.000 0.260 242 N C 1.048 176.471 175.510 -0.146 0.000 1.218 242 N CA 0.791 53.753 53.050 -0.145 0.000 0.904 242 N CB 1.170 39.597 38.487 -0.099 0.000 1.065 242 N HN 0.831 nan 8.380 nan 0.000 0.462 243 T N 1.426 115.904 114.554 -0.127 0.000 2.897 243 T HA -0.135 4.213 4.350 -0.004 0.000 0.271 243 T C 1.389 176.041 174.700 -0.080 0.000 1.084 243 T CA 1.156 63.190 62.100 -0.110 0.000 1.123 243 T CB -0.010 68.802 68.868 -0.094 0.000 0.865 243 T HN 0.524 nan 8.240 nan 0.000 0.496 244 K N 1.251 121.608 120.400 -0.071 0.000 2.442 244 K HA 0.052 4.370 4.320 -0.004 0.000 0.198 244 K C 1.112 177.683 176.600 -0.048 0.000 1.044 244 K CA 0.760 57.015 56.287 -0.053 0.000 0.948 244 K CB -0.011 32.459 32.500 -0.048 0.000 0.762 244 K HN 0.339 nan 8.250 nan 0.000 0.472 245 N N 0.072 118.735 118.700 -0.062 0.000 2.234 245 N HA 0.197 4.935 4.740 -0.004 0.000 0.227 245 N C -0.125 175.363 175.510 -0.036 0.000 1.151 245 N CA 0.186 53.209 53.050 -0.046 0.000 0.865 245 N CB 0.823 39.271 38.487 -0.065 0.000 1.066 245 N HN 0.084 nan 8.380 nan 0.000 0.515 246 I N 0.000 120.540 120.570 -0.051 0.000 2.984 246 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 246 I CA 0.000 61.273 61.300 -0.046 0.000 1.566 246 I CB 0.000 37.945 38.000 -0.091 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494