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 2ijx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVVYDDVRV LKDIIQALAR LVDEAVLKFK QDSVELVALD RAHISLISVN DATA SEQUENCE LPREMFKEYD VNDEFKFGFN TQYLMKILKV AKRKEAIEIA SESPDSVIIN DATA SEQUENCE IIGSTNREFN VRNLEVSEQE IPEINLQFDI SATISSDGFK SAISEVSTVT DATA SEQUENCE DNVVVEGHED RILIKAEGES EVEVEFSKDT GGLQDLEFSK ESKNSYSAEY DATA SEQUENCE LDDVLSLTKL SDYVKISFGN QKPLQLFFNM EGGGKVTYLL APKV 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 0.000 176.004 176.300 -0.493 0.000 1.140 1 M CA 0.000 55.020 55.300 -0.468 0.000 0.988 1 M CB 0.000 32.247 32.600 -0.589 0.000 1.302 2 K N 1.709 121.834 120.400 -0.458 0.000 2.575 2 K HA 0.733 5.053 4.320 -0.000 0.000 0.255 2 K C -2.094 174.288 176.600 -0.363 0.000 0.953 2 K CA -0.508 55.559 56.287 -0.367 0.000 0.840 2 K CB 2.034 34.395 32.500 -0.232 0.000 1.303 2 K HN 1.580 nan 8.250 nan 0.000 0.438 3 V N 0.488 120.219 119.914 -0.305 0.000 2.876 3 V HA 0.810 4.930 4.120 -0.000 0.000 0.312 3 V C -1.285 174.845 176.094 0.060 0.000 1.085 3 V CA -0.692 61.499 62.300 -0.181 0.000 0.945 3 V CB 1.938 33.536 31.823 -0.374 0.000 1.017 3 V HN 0.395 nan 8.190 nan 0.000 0.428 4 V N 4.717 124.763 119.914 0.220 0.000 2.444 4 V HA 0.494 4.614 4.120 -0.000 0.000 0.294 4 V C -1.111 175.255 176.094 0.455 0.000 1.022 4 V CA -0.447 62.008 62.300 0.259 0.000 0.850 4 V CB 1.485 33.394 31.823 0.144 0.000 0.992 4 V HN 0.962 nan 8.190 nan 0.000 0.426 5 Y N 3.283 123.748 120.300 0.274 0.000 2.377 5 Y HA 0.442 4.992 4.550 -0.000 0.000 0.339 5 Y C 1.012 176.953 175.900 0.067 0.000 1.011 5 Y CA -1.044 57.153 58.100 0.161 0.000 1.093 5 Y CB 1.929 40.450 38.460 0.101 0.000 1.201 5 Y HN 0.856 nan 8.280 nan 0.000 0.455 6 D N 0.256 120.316 120.400 -0.568 0.000 2.355 6 D HA -0.003 4.637 4.640 -0.000 0.000 0.218 6 D C -0.491 175.630 176.300 -0.299 0.000 1.004 6 D CA 0.678 54.460 54.000 -0.363 0.000 0.880 6 D CB 0.266 40.857 40.800 -0.349 0.000 0.911 6 D HN 0.293 nan 8.370 nan 0.000 0.528 7 D N -0.085 120.119 120.400 -0.327 0.000 2.336 7 D HA 0.020 4.660 4.640 -0.000 0.000 0.248 7 D C 0.736 177.146 176.300 0.184 0.000 1.326 7 D CA -0.673 53.306 54.000 -0.035 0.000 0.973 7 D CB 1.595 42.371 40.800 -0.039 0.000 1.255 7 D HN -0.132 nan 8.370 nan 0.000 0.558 8 V N 5.114 125.107 119.914 0.132 0.000 2.568 8 V HA -0.228 3.892 4.120 -0.000 0.000 0.253 8 V C 2.064 178.211 176.094 0.087 0.000 1.072 8 V CA 1.918 64.297 62.300 0.131 0.000 1.084 8 V CB -0.194 31.678 31.823 0.082 0.000 0.676 8 V HN 0.486 nan 8.190 nan 0.000 0.469 9 R N -0.862 119.676 120.500 0.064 0.000 2.120 9 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 9 R C 2.119 178.431 176.300 0.020 0.000 1.123 9 R CA 1.498 57.614 56.100 0.027 0.000 0.975 9 R CB -0.570 29.738 30.300 0.013 0.000 0.866 9 R HN 0.490 nan 8.270 nan 0.000 0.446 10 V N 1.415 121.368 119.914 0.065 0.000 2.295 10 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 10 V C 2.187 178.252 176.094 -0.048 0.000 1.049 10 V CA 1.642 63.955 62.300 0.022 0.000 1.024 10 V CB -0.445 31.438 31.823 0.101 0.000 0.648 10 V HN 0.228 nan 8.190 nan 0.000 0.447 11 L N 0.254 121.456 121.223 -0.035 0.000 2.083 11 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 11 L C 2.443 179.288 176.870 -0.042 0.000 1.083 11 L CA 2.139 56.947 54.840 -0.053 0.000 0.752 11 L CB -0.693 41.359 42.059 -0.012 0.000 0.899 11 L HN 0.243 nan 8.230 nan 0.000 0.433 12 K N -0.619 119.765 120.400 -0.027 0.000 2.032 12 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 12 K C 1.745 178.313 176.600 -0.054 0.000 1.048 12 K CA 1.928 58.192 56.287 -0.038 0.000 0.927 12 K CB -0.193 32.290 32.500 -0.029 0.000 0.712 12 K HN 0.389 nan 8.250 nan 0.000 0.441 13 D N 0.614 120.975 120.400 -0.064 0.000 2.149 13 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 13 D C 1.908 178.141 176.300 -0.111 0.000 0.990 13 D CA 1.177 55.120 54.000 -0.094 0.000 0.839 13 D CB -0.095 40.634 40.800 -0.118 0.000 0.948 13 D HN 0.324 nan 8.370 nan 0.000 0.460 14 I N 0.541 121.050 120.570 -0.101 0.000 2.233 14 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 14 I C 2.095 178.185 176.117 -0.045 0.000 1.093 14 I CA 0.426 61.673 61.300 -0.089 0.000 1.380 14 I CB 0.027 37.985 38.000 -0.071 0.000 1.067 14 I HN -0.049 nan 8.210 nan 0.000 0.413 15 I N 0.587 121.138 120.570 -0.033 0.000 2.361 15 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 15 I C 2.477 178.590 176.117 -0.006 0.000 1.133 15 I CA 1.493 62.791 61.300 -0.003 0.000 1.413 15 I CB -1.354 36.622 38.000 -0.040 0.000 1.073 15 I HN 0.385 nan 8.210 nan 0.000 0.424 16 Q N 0.594 120.372 119.800 -0.036 0.000 2.096 16 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 16 Q C 2.463 178.435 176.000 -0.046 0.000 0.982 16 Q CA 2.089 57.867 55.803 -0.041 0.000 0.850 16 Q CB -0.204 28.502 28.738 -0.054 0.000 0.901 16 Q HN 0.563 nan 8.270 nan 0.000 0.422 17 A N 0.843 123.623 122.820 -0.067 0.000 1.877 17 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 17 A C 2.067 179.627 177.584 -0.040 0.000 1.186 17 A CA 1.205 53.190 52.037 -0.087 0.000 0.620 17 A CB -0.791 18.131 19.000 -0.131 0.000 0.822 17 A HN 0.312 nan 8.150 nan 0.000 0.443 18 L N -0.811 120.411 121.223 -0.000 0.000 2.079 18 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 18 L C 3.047 179.941 176.870 0.040 0.000 1.081 18 L CA 1.063 55.928 54.840 0.041 0.000 0.752 18 L CB -0.498 41.617 42.059 0.093 0.000 0.896 18 L HN 0.465 nan 8.230 nan 0.000 0.433 19 A N -0.326 122.516 122.820 0.036 0.000 2.015 19 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 19 A C 2.238 179.826 177.584 0.007 0.000 1.163 19 A CA 1.039 53.096 52.037 0.033 0.000 0.646 19 A CB -0.325 18.692 19.000 0.028 0.000 0.806 19 A HN 0.302 nan 8.150 nan 0.000 0.448 20 R N -0.660 119.831 120.500 -0.014 0.000 2.276 20 R HA 0.154 4.494 4.340 -0.000 0.000 0.203 20 R C 1.352 177.634 176.300 -0.030 0.000 1.017 20 R CA 0.623 56.701 56.100 -0.036 0.000 1.010 20 R CB -0.300 29.962 30.300 -0.063 0.000 0.900 20 R HN 0.546 nan 8.270 nan 0.000 0.469 21 L N -0.687 120.543 121.223 0.012 0.000 2.467 21 L HA 0.232 4.572 4.340 -0.000 0.000 0.213 21 L C 0.576 177.487 176.870 0.069 0.000 1.053 21 L CA 0.140 55.018 54.840 0.064 0.000 0.847 21 L CB 0.574 42.705 42.059 0.120 0.000 1.075 21 L HN -0.166 nan 8.230 nan 0.000 0.479 22 V N -0.862 119.076 119.914 0.040 0.000 3.012 22 V HA 0.225 4.345 4.120 -0.000 0.000 0.307 22 V C -0.490 175.605 176.094 0.002 0.000 1.166 22 V CA -0.515 61.799 62.300 0.023 0.000 0.974 22 V CB 2.315 34.144 31.823 0.010 0.000 1.040 22 V HN 0.023 nan 8.190 nan 0.000 0.428 23 D N 2.273 122.669 120.400 -0.008 0.000 2.149 23 D HA 0.079 4.719 4.640 -0.000 0.000 0.201 23 D C 0.285 176.556 176.300 -0.048 0.000 0.972 23 D CA 1.240 55.233 54.000 -0.011 0.000 0.835 23 D CB 0.421 41.216 40.800 -0.009 0.000 0.966 23 D HN 0.735 nan 8.370 nan 0.000 0.476 24 E N -0.865 119.266 120.200 -0.115 0.000 2.383 24 E HA 0.723 5.073 4.350 -0.000 0.000 0.275 24 E C -1.127 175.251 176.600 -0.369 0.000 0.918 24 E CA -0.853 55.400 56.400 -0.245 0.000 0.764 24 E CB 2.971 32.557 29.700 -0.189 0.000 1.252 24 E HN 0.021 nan 8.360 nan 0.000 0.449 25 A N 0.956 123.335 122.820 -0.735 0.000 2.602 25 A HA 0.732 5.052 4.320 -0.000 0.000 0.290 25 A C -1.612 175.415 177.584 -0.930 0.000 1.114 25 A CA -0.597 51.004 52.037 -0.726 0.000 0.683 25 A CB 1.653 20.293 19.000 -0.600 0.000 1.281 25 A HN 0.243 nan 8.150 nan 0.000 0.416 26 V N 0.849 120.479 119.914 -0.473 0.000 2.577 26 V HA 0.424 4.544 4.120 -0.000 0.000 0.303 26 V C -0.717 175.353 176.094 -0.039 0.000 1.042 26 V CA -0.231 61.923 62.300 -0.243 0.000 0.872 26 V CB 1.416 33.156 31.823 -0.139 0.000 0.998 26 V HN 0.706 nan 8.190 nan 0.000 0.423 27 L N 4.768 126.080 121.223 0.148 0.000 2.265 27 L HA 0.501 4.841 4.340 -0.000 0.000 0.288 27 L C 0.297 177.215 176.870 0.080 0.000 1.058 27 L CA -0.157 54.748 54.840 0.108 0.000 0.809 27 L CB 1.094 43.268 42.059 0.192 0.000 1.179 27 L HN 0.572 nan 8.230 nan 0.000 0.429 28 K N 4.623 124.997 120.400 -0.044 0.000 2.292 28 K HA 0.354 4.674 4.320 -0.000 0.000 0.270 28 K C -1.124 175.466 176.600 -0.017 0.000 1.062 28 K CA -0.496 55.820 56.287 0.049 0.000 0.916 28 K CB 0.473 32.994 32.500 0.036 0.000 1.166 28 K HN 0.251 nan 8.250 nan 0.000 0.458 29 F N 4.165 124.223 119.950 0.179 0.000 2.421 29 F HA 0.287 4.814 4.527 -0.000 0.000 0.358 29 F C 0.594 176.479 175.800 0.142 0.000 1.115 29 F CA -0.189 57.896 58.000 0.141 0.000 1.160 29 F CB 0.936 39.984 39.000 0.080 0.000 1.123 29 F HN 0.292 nan 8.300 nan 0.000 0.508 30 K N 1.621 122.191 120.400 0.283 0.000 2.316 30 K HA 0.296 4.616 4.320 -0.000 0.000 0.234 30 K C 0.621 177.387 176.600 0.277 0.000 1.054 30 K CA -0.982 55.439 56.287 0.225 0.000 0.879 30 K CB 1.280 33.867 32.500 0.145 0.000 1.252 30 K HN 0.318 nan 8.250 nan 0.000 0.471 31 Q N 0.921 120.839 119.800 0.196 0.000 2.096 31 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 31 Q C 0.610 176.701 176.000 0.152 0.000 0.982 31 Q CA 1.966 57.886 55.803 0.194 0.000 0.850 31 Q CB 0.073 28.880 28.738 0.116 0.000 0.901 31 Q HN 0.471 nan 8.270 nan 0.000 0.422 32 D N -1.530 118.914 120.400 0.073 0.000 2.389 32 D HA 0.123 4.763 4.640 -0.000 0.000 0.206 32 D C 0.017 176.266 176.300 -0.085 0.000 1.055 32 D CA 0.615 54.598 54.000 -0.028 0.000 0.856 32 D CB 0.606 41.408 40.800 0.004 0.000 0.957 32 D HN 0.211 nan 8.370 nan 0.000 0.509 33 S N -1.117 114.595 115.700 0.019 0.000 2.615 33 S HA 0.432 4.902 4.470 -0.000 0.000 0.268 33 S C -1.114 173.589 174.600 0.173 0.000 1.146 33 S CA -0.949 57.293 58.200 0.069 0.000 0.818 33 S CB 1.764 65.003 63.200 0.065 0.000 1.111 33 S HN -0.189 nan 8.310 nan 0.000 0.465 34 V N 1.411 121.412 119.914 0.146 0.000 2.435 34 V HA 0.586 4.706 4.120 -0.000 0.000 0.290 34 V C -0.187 175.890 176.094 -0.028 0.000 1.030 34 V CA -0.378 61.895 62.300 -0.045 0.000 0.881 34 V CB 1.101 32.800 31.823 -0.207 0.000 0.983 34 V HN 0.901 nan 8.190 nan 0.000 0.445 35 E N 3.952 124.116 120.200 -0.060 0.000 2.212 35 E HA 0.757 5.107 4.350 -0.000 0.000 0.268 35 E C -1.191 175.393 176.600 -0.027 0.000 0.902 35 E CA -0.771 55.620 56.400 -0.015 0.000 0.779 35 E CB 3.122 32.828 29.700 0.010 0.000 1.172 35 E HN 0.562 nan 8.360 nan 0.000 0.409 36 L N 1.836 123.059 121.223 0.001 0.000 2.482 36 L HA 0.568 4.908 4.340 -0.000 0.000 0.263 36 L C -1.896 174.981 176.870 0.012 0.000 0.957 36 L CA -0.765 54.078 54.840 0.004 0.000 0.836 36 L CB 1.879 43.954 42.059 0.025 0.000 1.324 36 L HN 0.358 nan 8.230 nan 0.000 0.406 37 V N 3.579 123.490 119.914 -0.005 0.000 2.577 37 V HA 0.927 5.047 4.120 -0.000 0.000 0.303 37 V C -0.408 175.670 176.094 -0.026 0.000 1.042 37 V CA -0.198 62.100 62.300 -0.004 0.000 0.872 37 V CB 1.527 33.344 31.823 -0.010 0.000 0.998 37 V HN 0.895 nan 8.190 nan 0.000 0.423 38 A N 4.905 127.718 122.820 -0.012 0.000 2.455 38 A HA 0.931 5.251 4.320 -0.000 0.000 0.300 38 A C -1.491 176.083 177.584 -0.016 0.000 1.040 38 A CA -0.474 51.547 52.037 -0.027 0.000 0.697 38 A CB 1.468 20.456 19.000 -0.020 0.000 1.265 38 A HN 0.687 nan 8.150 nan 0.000 0.407 39 L N 1.860 123.045 121.223 -0.064 0.000 2.322 39 L HA 0.434 4.774 4.340 -0.000 0.000 0.279 39 L C 0.318 177.200 176.870 0.020 0.000 1.036 39 L CA -0.203 54.583 54.840 -0.090 0.000 0.807 39 L CB 1.701 43.546 42.059 -0.357 0.000 1.226 39 L HN 0.908 nan 8.230 nan 0.000 0.433 40 D N 0.580 121.044 120.400 0.107 0.000 2.363 40 D HA 0.058 4.698 4.640 -0.000 0.000 0.240 40 D C 1.140 177.568 176.300 0.213 0.000 1.236 40 D CA -0.476 53.634 54.000 0.183 0.000 0.927 40 D CB 0.696 41.687 40.800 0.317 0.000 1.150 40 D HN 0.492 nan 8.370 nan 0.000 0.458 41 R N 0.556 121.166 120.500 0.185 0.000 2.105 41 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 41 R C 1.676 178.081 176.300 0.176 0.000 1.135 41 R CA 1.519 57.719 56.100 0.165 0.000 0.967 41 R CB -0.513 29.848 30.300 0.101 0.000 0.861 41 R HN 0.611 nan 8.270 nan 0.000 0.442 42 A N -0.478 122.453 122.820 0.186 0.000 2.238 42 A HA 0.027 4.347 4.320 -0.000 0.000 0.208 42 A C -0.193 177.488 177.584 0.161 0.000 1.177 42 A CA 0.499 52.610 52.037 0.124 0.000 0.804 42 A CB -0.478 18.597 19.000 0.125 0.000 0.823 42 A HN 0.729 nan 8.150 nan 0.000 0.482 43 H N -1.987 117.101 119.070 0.030 0.000 2.820 43 H HA -0.157 4.399 4.556 -0.000 0.000 0.295 43 H C 0.795 176.098 175.328 -0.042 0.000 1.187 43 H CA 0.544 56.593 56.048 0.001 0.000 1.144 43 H CB -1.426 28.332 29.762 -0.006 0.000 1.354 43 H HN 0.577 nan 8.280 nan 0.000 0.395 44 I N 0.071 120.653 120.570 0.020 0.000 3.030 44 I HA -0.051 4.119 4.170 -0.000 0.000 0.270 44 I C 1.156 177.151 176.117 -0.202 0.000 1.211 44 I CA 1.034 62.238 61.300 -0.160 0.000 1.479 44 I CB 0.310 38.064 38.000 -0.410 0.000 1.105 44 I HN 0.299 nan 8.210 nan 0.000 0.447 45 S N -0.084 115.550 115.700 -0.111 0.000 2.625 45 S HA 0.675 5.145 4.470 -0.000 0.000 0.271 45 S C -1.055 173.519 174.600 -0.043 0.000 1.161 45 S CA -0.794 57.322 58.200 -0.141 0.000 0.820 45 S CB 2.499 65.641 63.200 -0.098 0.000 1.137 45 S HN 0.067 nan 8.310 nan 0.000 0.470 46 L N 1.247 122.414 121.223 -0.093 0.000 2.470 46 L HA 0.700 5.040 4.340 -0.000 0.000 0.268 46 L C -1.959 174.975 176.870 0.107 0.000 0.964 46 L CA -0.804 54.032 54.840 -0.007 0.000 0.839 46 L CB 1.371 43.395 42.059 -0.059 0.000 1.276 46 L HN 0.868 nan 8.230 nan 0.000 0.403 47 I N 3.385 124.063 120.570 0.180 0.000 2.441 47 I HA 0.463 4.633 4.170 -0.000 0.000 0.295 47 I C -0.286 175.905 176.117 0.123 0.000 0.994 47 I CA -0.321 61.115 61.300 0.226 0.000 1.144 47 I CB 2.074 40.202 38.000 0.212 0.000 1.314 47 I HN 0.556 nan 8.210 nan 0.000 0.445 48 S N 5.132 120.909 115.700 0.128 0.000 2.532 48 S HA 0.748 5.218 4.470 -0.000 0.000 0.299 48 S C -1.073 173.587 174.600 0.100 0.000 1.105 48 S CA -0.470 57.786 58.200 0.093 0.000 1.018 48 S CB 1.437 64.688 63.200 0.085 0.000 1.021 48 S HN 0.296 nan 8.310 nan 0.000 0.483 49 V N 4.529 124.485 119.914 0.070 0.000 2.638 49 V HA 0.588 4.708 4.120 -0.000 0.000 0.306 49 V C -0.620 175.505 176.094 0.052 0.000 1.052 49 V CA -0.913 61.422 62.300 0.058 0.000 0.885 49 V CB 1.919 33.763 31.823 0.035 0.000 0.999 49 V HN 0.898 nan 8.190 nan 0.000 0.424 50 N N 3.803 122.538 118.700 0.058 0.000 2.461 50 N HA 0.597 5.337 4.740 -0.000 0.000 0.284 50 N C -1.487 174.059 175.510 0.061 0.000 1.049 50 N CA -0.446 52.641 53.050 0.061 0.000 0.889 50 N CB 1.358 39.888 38.487 0.072 0.000 1.365 50 N HN 0.642 nan 8.380 nan 0.000 0.499 51 L N 4.385 125.662 121.223 0.090 0.000 2.337 51 L HA 0.540 4.880 4.340 -0.000 0.000 0.269 51 L C -2.227 174.781 176.870 0.231 0.000 1.018 51 L CA -1.929 52.989 54.840 0.130 0.000 0.876 51 L CB 1.422 43.598 42.059 0.195 0.000 1.236 51 L HN 0.372 nan 8.230 nan 0.000 0.436 52 P HA 0.020 nan 4.420 nan 0.000 0.267 52 P C 0.464 177.851 177.300 0.145 0.000 1.200 52 P CA -0.267 62.888 63.100 0.092 0.000 0.772 52 P CB 0.574 32.302 31.700 0.047 0.000 0.855 53 R N 3.215 123.646 120.500 -0.115 0.000 2.170 53 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 53 R C 1.198 177.544 176.300 0.077 0.000 1.145 53 R CA 1.507 57.381 56.100 -0.376 0.000 0.984 53 R CB -0.935 28.855 30.300 -0.849 0.000 0.869 53 R HN 0.410 nan 8.270 nan 0.000 0.455 54 E N 1.293 121.525 120.200 0.054 0.000 2.333 54 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 54 E C 1.769 178.424 176.600 0.092 0.000 1.007 54 E CA 0.993 57.437 56.400 0.072 0.000 0.845 54 E CB -0.381 29.340 29.700 0.036 0.000 0.766 54 E HN 0.531 nan 8.360 nan 0.000 0.507 55 M N -0.120 119.529 119.600 0.082 0.000 2.394 55 M HA 0.044 4.524 4.480 -0.000 0.000 0.264 55 M C 0.063 176.344 176.300 -0.032 0.000 1.073 55 M CA 0.769 56.048 55.300 -0.036 0.000 1.111 55 M CB 0.031 32.479 32.600 -0.254 0.000 1.401 55 M HN -0.093 nan 8.290 nan 0.000 0.448 56 F N -0.235 119.859 119.950 0.240 0.000 2.399 56 F HA 0.200 4.727 4.527 -0.000 0.000 0.334 56 F C 1.291 177.190 175.800 0.165 0.000 1.097 56 F CA -0.489 57.687 58.000 0.293 0.000 1.076 56 F CB 0.769 40.012 39.000 0.404 0.000 1.162 56 F HN -0.158 nan 8.300 nan 0.000 0.495 57 K N 1.170 121.737 120.400 0.278 0.000 2.097 57 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 57 K C -0.392 176.317 176.600 0.182 0.000 1.050 57 K CA 1.425 57.807 56.287 0.158 0.000 0.938 57 K CB 0.209 32.760 32.500 0.085 0.000 0.718 57 K HN 0.705 nan 8.250 nan 0.000 0.442 58 E N -1.170 119.175 120.200 0.240 0.000 2.314 58 E HA 0.194 4.544 4.350 -0.000 0.000 0.272 58 E C -1.871 174.868 176.600 0.232 0.000 0.884 58 E CA -0.817 55.694 56.400 0.184 0.000 0.753 58 E CB 1.901 31.656 29.700 0.092 0.000 1.213 58 E HN 0.076 nan 8.360 nan 0.000 0.432 59 Y N 1.994 122.317 120.300 0.038 0.000 2.317 59 Y HA 0.183 4.733 4.550 -0.000 0.000 0.329 59 Y C -1.702 174.177 175.900 -0.036 0.000 1.101 59 Y CA -0.625 57.455 58.100 -0.034 0.000 1.228 59 Y CB 1.171 39.624 38.460 -0.012 0.000 1.123 59 Y HN 0.452 nan 8.280 nan 0.000 0.457 60 D N 5.607 125.891 120.400 -0.193 0.000 2.440 60 D HA 0.456 5.096 4.640 -0.000 0.000 0.252 60 D C -1.712 174.454 176.300 -0.225 0.000 1.180 60 D CA -0.062 53.867 54.000 -0.118 0.000 0.894 60 D CB 1.481 42.215 40.800 -0.111 0.000 1.111 60 D HN 0.261 nan 8.370 nan 0.000 0.544 61 V N 4.691 124.539 119.914 -0.111 0.000 2.531 61 V HA 0.384 4.504 4.120 -0.000 0.000 0.301 61 V C 0.382 176.481 176.094 0.009 0.000 1.034 61 V CA -0.654 61.597 62.300 -0.083 0.000 0.865 61 V CB 1.930 33.754 31.823 0.002 0.000 0.995 61 V HN 0.412 nan 8.190 nan 0.000 0.424 62 N N 1.632 120.329 118.700 -0.004 0.000 2.476 62 N HA 0.165 4.905 4.740 -0.000 0.000 0.234 62 N C -0.165 175.376 175.510 0.052 0.000 1.035 62 N CA -0.229 52.836 53.050 0.024 0.000 1.194 62 N CB 0.115 38.605 38.487 0.005 0.000 1.542 62 N HN 0.620 nan 8.380 nan 0.000 0.628 63 D N 1.648 122.082 120.400 0.057 0.000 2.414 63 D HA -0.019 4.621 4.640 -0.000 0.000 0.242 63 D C 0.018 176.398 176.300 0.133 0.000 1.129 63 D CA 0.139 54.191 54.000 0.086 0.000 0.885 63 D CB 0.425 41.279 40.800 0.089 0.000 1.198 63 D HN 0.237 nan 8.370 nan 0.000 0.437 64 E N 1.317 121.600 120.200 0.138 0.000 2.502 64 E HA -0.052 4.298 4.350 -0.000 0.000 0.261 64 E C -1.212 175.532 176.600 0.241 0.000 0.974 64 E CA 0.216 56.724 56.400 0.180 0.000 0.936 64 E CB 0.306 30.082 29.700 0.125 0.000 0.926 64 E HN 0.278 nan 8.360 nan 0.000 0.459 65 F N 4.033 124.070 119.950 0.144 0.000 2.507 65 F HA 0.372 4.899 4.527 -0.000 0.000 0.328 65 F C -0.810 175.154 175.800 0.273 0.000 1.136 65 F CA -0.880 57.206 58.000 0.144 0.000 0.930 65 F CB 1.221 40.243 39.000 0.037 0.000 1.166 65 F HN 0.267 nan 8.300 nan 0.000 0.436 66 K N 6.884 127.079 120.400 -0.343 0.000 2.253 66 K HA 0.237 4.557 4.320 -0.000 0.000 0.277 66 K C -1.305 175.169 176.600 -0.211 0.000 1.053 66 K CA -0.669 55.538 56.287 -0.133 0.000 0.892 66 K CB 1.280 33.710 32.500 -0.117 0.000 1.102 66 K HN 0.466 nan 8.250 nan 0.000 0.469 67 F N 2.957 122.963 119.950 0.094 0.000 2.335 67 F HA 0.384 4.911 4.527 -0.000 0.000 0.365 67 F C 0.153 176.105 175.800 0.254 0.000 1.122 67 F CA -1.327 56.836 58.000 0.272 0.000 1.151 67 F CB 0.412 39.788 39.000 0.626 0.000 1.282 67 F HN 0.526 nan 8.300 nan 0.000 0.513 68 G N 6.325 115.199 108.800 0.124 0.000 2.356 68 G HA2 0.524 4.484 3.960 -0.000 0.000 0.298 68 G HA3 0.524 4.484 3.960 -0.000 0.000 0.298 68 G C -1.600 173.203 174.900 -0.161 0.000 1.145 68 G CA -0.471 44.538 45.100 -0.151 0.000 0.850 68 G HN 0.701 nan 8.290 nan 0.000 0.487 69 F N -0.048 119.697 119.950 -0.342 0.000 2.654 69 F HA 0.502 5.029 4.527 -0.000 0.000 0.308 69 F C -0.776 174.930 175.800 -0.156 0.000 1.108 69 F CA -1.792 56.032 58.000 -0.293 0.000 0.957 69 F CB 1.511 40.177 39.000 -0.556 0.000 1.309 69 F HN 0.395 nan 8.300 nan 0.000 0.446 70 N N 1.401 120.177 118.700 0.126 0.000 2.430 70 N HA 0.081 4.821 4.740 -0.000 0.000 0.265 70 N C 0.979 176.667 175.510 0.297 0.000 1.100 70 N CA 0.732 53.852 53.050 0.116 0.000 0.961 70 N CB 1.797 40.339 38.487 0.092 0.000 1.075 70 N HN 0.989 nan 8.380 nan 0.000 0.478 71 T N 1.148 115.830 114.554 0.214 0.000 2.821 71 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 71 T C 1.591 176.394 174.700 0.170 0.000 1.046 71 T CA 1.097 63.359 62.100 0.270 0.000 1.139 71 T CB -0.138 68.825 68.868 0.158 0.000 0.871 71 T HN 0.664 nan 8.240 nan 0.000 0.454 72 Q N -0.458 119.421 119.800 0.131 0.000 2.050 72 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 72 Q C 2.166 178.228 176.000 0.104 0.000 0.980 72 Q CA 1.512 57.369 55.803 0.091 0.000 0.840 72 Q CB -0.393 28.394 28.738 0.081 0.000 0.898 72 Q HN 0.737 nan 8.270 nan 0.000 0.424 73 Y N 0.233 120.556 120.300 0.037 0.000 2.163 73 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 73 Y C 2.031 177.918 175.900 -0.021 0.000 1.136 73 Y CA 1.311 59.423 58.100 0.020 0.000 1.147 73 Y CB -0.110 38.383 38.460 0.054 0.000 0.987 73 Y HN 0.260 nan 8.280 nan 0.000 0.509 74 L N -0.309 121.037 121.223 0.205 0.000 2.083 74 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 74 L C 2.081 178.898 176.870 -0.088 0.000 1.083 74 L CA 1.661 56.510 54.840 0.015 0.000 0.752 74 L CB -0.708 41.260 42.059 -0.152 0.000 0.899 74 L HN 0.270 nan 8.230 nan 0.000 0.433 75 M N -0.626 118.947 119.600 -0.045 0.000 2.159 75 M HA -0.238 4.242 4.480 -0.000 0.000 0.263 75 M C 2.265 178.489 176.300 -0.126 0.000 1.063 75 M CA 1.470 56.726 55.300 -0.073 0.000 1.110 75 M CB -0.978 31.602 32.600 -0.033 0.000 1.374 75 M HN 0.302 nan 8.290 nan 0.000 0.411 76 K N 0.297 120.595 120.400 -0.171 0.000 2.103 76 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 76 K C 1.824 178.239 176.600 -0.309 0.000 1.048 76 K CA 1.263 57.408 56.287 -0.236 0.000 0.930 76 K CB -0.037 32.254 32.500 -0.350 0.000 0.716 76 K HN 0.276 nan 8.250 nan 0.000 0.444 77 I N 0.640 120.956 120.570 -0.424 0.000 2.193 77 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 77 I C 2.018 177.920 176.117 -0.359 0.000 1.084 77 I CA 0.952 61.878 61.300 -0.623 0.000 1.365 77 I CB -0.114 37.420 38.000 -0.776 0.000 1.064 77 I HN 0.136 nan 8.210 nan 0.000 0.410 78 L N 1.141 122.231 121.223 -0.223 0.000 2.376 78 L HA -0.145 4.195 4.340 -0.000 0.000 0.219 78 L C 2.456 179.276 176.870 -0.083 0.000 1.133 78 L CA 0.820 55.588 54.840 -0.120 0.000 0.816 78 L CB -0.566 41.441 42.059 -0.087 0.000 0.933 78 L HN 0.338 nan 8.230 nan 0.000 0.449 79 K N 0.863 121.205 120.400 -0.096 0.000 2.362 79 K HA -0.095 4.225 4.320 -0.000 0.000 0.200 79 K C 1.763 178.339 176.600 -0.041 0.000 1.046 79 K CA 1.403 57.652 56.287 -0.063 0.000 0.952 79 K CB -0.234 32.227 32.500 -0.065 0.000 0.753 79 K HN 0.299 nan 8.250 nan 0.000 0.466 80 V N -1.488 118.403 119.914 -0.038 0.000 2.970 80 V HA 0.192 4.312 4.120 -0.000 0.000 0.260 80 V C 1.030 177.136 176.094 0.020 0.000 1.100 80 V CA 0.502 62.808 62.300 0.010 0.000 1.122 80 V CB -0.694 31.170 31.823 0.069 0.000 0.721 80 V HN 0.318 nan 8.190 nan 0.000 0.483 81 A N 1.097 123.921 122.820 0.008 0.000 2.310 81 A HA 0.602 4.922 4.320 -0.000 0.000 0.300 81 A C 0.949 178.536 177.584 0.004 0.000 1.269 81 A CA -0.550 51.496 52.037 0.015 0.000 0.909 81 A CB 0.416 19.427 19.000 0.018 0.000 1.144 81 A HN 0.322 nan 8.150 nan 0.000 0.540 82 K N 1.827 122.230 120.400 0.005 0.000 2.360 82 K HA 0.155 4.475 4.320 -0.000 0.000 0.196 82 K C 0.543 177.142 176.600 -0.001 0.000 1.049 82 K CA 0.600 56.887 56.287 -0.001 0.000 1.049 82 K CB 0.518 33.017 32.500 -0.001 0.000 0.881 82 K HN 0.737 nan 8.250 nan 0.000 0.542 83 R N 0.724 121.226 120.500 0.003 0.000 2.923 83 R HA 0.316 4.656 4.340 -0.000 0.000 0.252 83 R C -0.283 176.017 176.300 0.001 0.000 1.130 83 R CA -0.891 55.209 56.100 0.001 0.000 1.043 83 R CB 1.313 31.613 30.300 0.001 0.000 1.205 83 R HN -0.175 nan 8.270 nan 0.000 0.495 84 K N 2.074 122.471 120.400 -0.005 0.000 2.351 84 K HA -0.010 4.310 4.320 -0.000 0.000 0.287 84 K C -0.945 175.649 176.600 -0.010 0.000 1.068 84 K CA 0.806 57.087 56.287 -0.011 0.000 0.998 84 K CB 0.206 32.693 32.500 -0.022 0.000 0.968 84 K HN 0.425 nan 8.250 nan 0.000 0.464 85 E N 2.341 122.540 120.200 -0.001 0.000 2.356 85 E HA 0.364 4.714 4.350 -0.000 0.000 0.275 85 E C -1.243 175.364 176.600 0.012 0.000 0.904 85 E CA -1.117 55.286 56.400 0.005 0.000 0.757 85 E CB 1.855 31.567 29.700 0.019 0.000 1.232 85 E HN 0.646 nan 8.360 nan 0.000 0.442 86 A N 2.458 125.283 122.820 0.008 0.000 2.351 86 A HA 0.556 4.876 4.320 -0.000 0.000 0.257 86 A C -0.367 177.258 177.584 0.070 0.000 1.087 86 A CA -0.224 51.827 52.037 0.022 0.000 0.798 86 A CB 0.343 19.348 19.000 0.008 0.000 1.033 86 A HN 0.642 nan 8.150 nan 0.000 0.488 87 I N 0.279 120.922 120.570 0.121 0.000 2.545 87 I HA 0.498 4.668 4.170 -0.000 0.000 0.292 87 I C -0.405 175.802 176.117 0.151 0.000 1.040 87 I CA -0.455 60.927 61.300 0.137 0.000 1.068 87 I CB 1.622 39.719 38.000 0.162 0.000 1.251 87 I HN 0.862 nan 8.210 nan 0.000 0.424 88 E N 8.001 128.260 120.200 0.098 0.000 2.171 88 E HA 0.558 4.908 4.350 -0.000 0.000 0.271 88 E C -1.707 174.906 176.600 0.020 0.000 0.916 88 E CA -0.643 55.794 56.400 0.061 0.000 0.774 88 E CB 1.613 31.323 29.700 0.018 0.000 1.128 88 E HN 0.618 nan 8.360 nan 0.000 0.403 89 I N 3.599 124.155 120.570 -0.023 0.000 2.418 89 I HA 0.642 4.812 4.170 -0.000 0.000 0.287 89 I C -0.475 175.451 176.117 -0.318 0.000 1.008 89 I CA -0.646 60.569 61.300 -0.142 0.000 1.104 89 I CB 1.764 39.735 38.000 -0.047 0.000 1.264 89 I HN 0.650 nan 8.210 nan 0.000 0.438 90 A N 4.184 126.786 122.820 -0.363 0.000 2.566 90 A HA 0.905 5.225 4.320 -0.000 0.000 0.292 90 A C -0.981 176.306 177.584 -0.495 0.000 1.112 90 A CA -0.630 51.153 52.037 -0.425 0.000 0.707 90 A CB 2.244 21.077 19.000 -0.278 0.000 1.302 90 A HN 0.534 nan 8.150 nan 0.000 0.409 91 S N -0.646 114.715 115.700 -0.565 0.000 2.592 91 S HA 0.516 4.986 4.470 -0.000 0.000 0.275 91 S C -0.874 173.487 174.600 -0.399 0.000 1.169 91 S CA -0.293 57.590 58.200 -0.528 0.000 0.958 91 S CB 1.293 63.940 63.200 -0.921 0.000 1.095 91 S HN 0.598 nan 8.310 nan 0.000 0.471 92 E N 1.719 121.784 120.200 -0.226 0.000 2.526 92 E HA 0.341 4.691 4.350 -0.000 0.000 0.208 92 E C -0.206 176.348 176.600 -0.077 0.000 0.997 92 E CA 0.004 56.316 56.400 -0.147 0.000 0.961 92 E CB 1.340 30.974 29.700 -0.111 0.000 1.030 92 E HN 0.350 nan 8.360 nan 0.000 0.483 93 S N -0.095 115.577 115.700 -0.046 0.000 2.548 93 S HA 0.344 4.814 4.470 -0.000 0.000 0.276 93 S C -2.292 172.382 174.600 0.124 0.000 1.129 93 S CA -1.835 56.382 58.200 0.027 0.000 0.931 93 S CB 1.040 64.251 63.200 0.018 0.000 1.068 93 S HN -0.259 nan 8.310 nan 0.000 0.480 94 P HA -0.104 nan 4.420 nan 0.000 0.218 94 P C 0.566 177.979 177.300 0.188 0.000 1.146 94 P CA 1.233 64.489 63.100 0.260 0.000 0.813 94 P CB -0.077 31.700 31.700 0.128 0.000 0.778 95 D N -2.220 118.252 120.400 0.119 0.000 2.340 95 D HA 0.031 4.671 4.640 -0.000 0.000 0.220 95 D C -0.031 176.331 176.300 0.102 0.000 1.039 95 D CA 0.251 54.305 54.000 0.091 0.000 0.866 95 D CB -0.265 40.568 40.800 0.056 0.000 0.913 95 D HN -0.038 nan 8.370 nan 0.000 0.523 96 S N -0.747 115.020 115.700 0.111 0.000 2.541 96 S HA 0.631 5.101 4.470 -0.000 0.000 0.280 96 S C -0.956 173.666 174.600 0.036 0.000 1.112 96 S CA -0.807 57.435 58.200 0.070 0.000 0.925 96 S CB 2.602 65.817 63.200 0.026 0.000 1.067 96 S HN 0.003 nan 8.310 nan 0.000 0.479 97 V N 3.598 123.498 119.914 -0.023 0.000 2.709 97 V HA 0.531 4.651 4.120 -0.000 0.000 0.308 97 V C -1.062 174.934 176.094 -0.163 0.000 1.062 97 V CA -0.763 61.414 62.300 -0.206 0.000 0.901 97 V CB 1.802 33.313 31.823 -0.520 0.000 1.003 97 V HN 0.734 nan 8.190 nan 0.000 0.425 98 I N 5.386 125.842 120.570 -0.190 0.000 2.377 98 I HA 0.539 4.709 4.170 -0.000 0.000 0.293 98 I C -0.273 175.788 176.117 -0.093 0.000 0.987 98 I CA -0.624 60.620 61.300 -0.095 0.000 1.185 98 I CB 1.428 39.366 38.000 -0.104 0.000 1.341 98 I HN 0.441 nan 8.210 nan 0.000 0.455 99 I N 5.991 126.578 120.570 0.028 0.000 2.436 99 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 99 I C -0.018 176.191 176.117 0.154 0.000 1.010 99 I CA -0.270 61.073 61.300 0.071 0.000 1.098 99 I CB 1.767 39.831 38.000 0.106 0.000 1.266 99 I HN 0.531 nan 8.210 nan 0.000 0.434 100 N N 6.648 125.408 118.700 0.100 0.000 2.448 100 N HA 0.463 5.203 4.740 -0.000 0.000 0.279 100 N C -1.310 174.260 175.510 0.100 0.000 1.025 100 N CA -0.607 52.495 53.050 0.087 0.000 0.898 100 N CB 1.312 39.816 38.487 0.028 0.000 1.303 100 N HN 0.335 nan 8.380 nan 0.000 0.495 101 I N 5.084 125.729 120.570 0.125 0.000 2.312 101 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 101 I C 0.007 176.163 176.117 0.064 0.000 1.008 101 I CA -0.554 60.807 61.300 0.102 0.000 1.226 101 I CB 0.909 38.986 38.000 0.129 0.000 1.371 101 I HN 0.478 nan 8.210 nan 0.000 0.468 102 I N 6.362 126.959 120.570 0.045 0.000 2.395 102 I HA 0.383 4.553 4.170 -0.000 0.000 0.282 102 I C 0.922 177.050 176.117 0.018 0.000 1.107 102 I CA 0.013 61.328 61.300 0.025 0.000 1.210 102 I CB 0.805 38.816 38.000 0.019 0.000 1.456 102 I HN 0.672 nan 8.210 nan 0.000 0.504 103 G N 2.474 111.285 108.800 0.018 0.000 3.099 103 G HA2 0.345 4.305 3.960 -0.000 0.000 0.151 103 G HA3 0.345 4.305 3.960 -0.000 0.000 0.151 103 G C -0.449 174.454 174.900 0.005 0.000 1.265 103 G CA -0.421 44.686 45.100 0.012 0.000 0.981 103 G HN 0.343 nan 8.290 nan 0.000 0.601 104 S N 0.794 116.496 115.700 0.004 0.000 2.516 104 S HA 0.412 4.882 4.470 -0.000 0.000 0.282 104 S C 0.092 174.693 174.600 0.003 0.000 1.286 104 S CA 0.264 58.465 58.200 0.001 0.000 1.066 104 S CB 0.256 63.456 63.200 0.001 0.000 0.884 104 S HN 0.774 nan 8.310 nan 0.000 0.491 105 T N 2.942 117.494 114.554 -0.003 0.000 0.574 105 T HA -0.260 4.090 4.350 -0.000 0.000 0.770 105 T C -0.003 174.694 174.700 -0.005 0.000 0.992 105 T CA 0.396 62.491 62.100 -0.008 0.000 4.057 105 T CB -0.859 68.003 68.868 -0.011 0.000 2.291 105 T HN 0.815 nan 8.240 nan 0.000 0.395 106 N N 2.706 121.397 118.700 -0.014 0.000 2.442 106 N HA 0.282 5.022 4.740 -0.000 0.000 0.265 106 N C 0.073 175.562 175.510 -0.036 0.000 1.138 106 N CA -0.459 52.583 53.050 -0.013 0.000 0.956 106 N CB 0.448 38.923 38.487 -0.019 0.000 1.067 106 N HN 0.403 nan 8.380 nan 0.000 0.474 107 R N 2.273 122.760 120.500 -0.022 0.000 2.437 107 R HA 0.250 4.590 4.340 -0.000 0.000 0.310 107 R C -0.915 175.306 176.300 -0.131 0.000 0.955 107 R CA -0.715 55.321 56.100 -0.107 0.000 0.851 107 R CB 1.812 32.086 30.300 -0.042 0.000 1.161 107 R HN 0.580 nan 8.270 nan 0.000 0.446 108 E N 3.096 123.110 120.200 -0.310 0.000 2.212 108 E HA 0.426 4.776 4.350 -0.000 0.000 0.268 108 E C -1.382 174.916 176.600 -0.502 0.000 0.902 108 E CA -0.671 55.602 56.400 -0.213 0.000 0.779 108 E CB 1.065 30.695 29.700 -0.116 0.000 1.172 108 E HN 0.315 nan 8.360 nan 0.000 0.409 109 F N 2.686 122.644 119.950 0.013 0.000 2.518 109 F HA 0.307 4.834 4.527 -0.000 0.000 0.323 109 F C 0.079 175.899 175.800 0.035 0.000 1.129 109 F CA -1.033 56.992 58.000 0.041 0.000 0.920 109 F CB 1.655 40.697 39.000 0.070 0.000 1.160 109 F HN 0.315 nan 8.300 nan 0.000 0.440 110 N N 3.518 122.317 118.700 0.165 0.000 2.527 110 N HA 0.387 5.127 4.740 -0.000 0.000 0.236 110 N C -1.274 174.322 175.510 0.144 0.000 0.999 110 N CA -0.241 52.870 53.050 0.102 0.000 0.935 110 N CB 1.071 39.584 38.487 0.043 0.000 1.132 110 N HN 0.481 nan 8.380 nan 0.000 0.511 111 V N 1.702 121.705 119.914 0.148 0.000 2.732 111 V HA 0.622 4.742 4.120 -0.000 0.000 0.310 111 V C 0.466 176.627 176.094 0.111 0.000 1.053 111 V CA -1.226 61.169 62.300 0.158 0.000 0.957 111 V CB 1.402 33.368 31.823 0.238 0.000 1.018 111 V HN 0.550 nan 8.190 nan 0.000 0.452 112 R N 3.075 123.615 120.500 0.066 0.000 2.401 112 R HA 0.195 4.535 4.340 -0.000 0.000 0.299 112 R C 0.119 176.497 176.300 0.130 0.000 1.064 112 R CA -0.138 56.003 56.100 0.068 0.000 1.000 112 R CB 0.199 30.512 30.300 0.021 0.000 0.973 112 R HN 0.945 nan 8.270 nan 0.000 0.438 113 N N 4.174 122.971 118.700 0.162 0.000 2.475 113 N HA 0.083 4.823 4.740 -0.000 0.000 0.267 113 N C -0.941 174.644 175.510 0.125 0.000 1.169 113 N CA 0.020 53.210 53.050 0.234 0.000 0.947 113 N CB 0.549 39.174 38.487 0.230 0.000 1.061 113 N HN 0.456 nan 8.380 nan 0.000 0.466 114 L N 1.892 123.181 121.223 0.109 0.000 2.343 114 L HA 0.362 4.702 4.340 -0.000 0.000 0.275 114 L C 0.789 177.653 176.870 -0.010 0.000 1.056 114 L CA -0.677 54.176 54.840 0.022 0.000 0.804 114 L CB 1.112 43.161 42.059 -0.016 0.000 1.203 114 L HN 0.364 nan 8.230 nan 0.000 0.440 115 E N 2.119 122.305 120.200 -0.024 0.000 2.089 115 E HA 0.305 4.655 4.350 -0.000 0.000 0.284 115 E C -1.148 175.420 176.600 -0.054 0.000 1.023 115 E CA -0.337 56.039 56.400 -0.040 0.000 0.819 115 E CB 1.681 31.363 29.700 -0.030 0.000 1.076 115 E HN 0.237 nan 8.360 nan 0.000 0.396 116 V N 2.560 122.428 119.914 -0.076 0.000 2.581 116 V HA 0.189 4.309 4.120 -0.000 0.000 0.303 116 V C 0.204 176.255 176.094 -0.073 0.000 1.041 116 V CA -0.830 61.415 62.300 -0.093 0.000 0.907 116 V CB 2.021 33.751 31.823 -0.155 0.000 0.994 116 V HN 0.566 nan 8.190 nan 0.000 0.442 117 S N 3.436 119.101 115.700 -0.058 0.000 2.505 117 S HA 0.347 4.817 4.470 -0.000 0.000 0.276 117 S C -0.143 174.432 174.600 -0.042 0.000 1.274 117 S CA -0.416 57.761 58.200 -0.039 0.000 1.053 117 S CB 0.360 63.546 63.200 -0.023 0.000 0.919 117 S HN 0.767 nan 8.310 nan 0.000 0.490 118 E N 1.277 121.456 120.200 -0.035 0.000 2.299 118 E HA 0.553 4.903 4.350 -0.000 0.000 0.260 118 E C -0.563 176.026 176.600 -0.018 0.000 0.944 118 E CA -0.822 55.557 56.400 -0.035 0.000 0.815 118 E CB 1.439 31.115 29.700 -0.040 0.000 1.252 118 E HN 0.582 nan 8.360 nan 0.000 0.418 119 Q N 0.896 120.685 119.800 -0.019 0.000 2.345 119 Q HA 0.195 4.535 4.340 -0.000 0.000 0.275 119 Q C -1.505 174.487 176.000 -0.014 0.000 1.063 119 Q CA -0.761 55.038 55.803 -0.007 0.000 0.819 119 Q CB 1.695 30.438 28.738 0.008 0.000 1.356 119 Q HN 0.220 nan 8.270 nan 0.000 0.418 120 E N 2.855 123.051 120.200 -0.007 0.000 2.562 120 E HA 0.038 4.388 4.350 -0.000 0.000 0.241 120 E C -0.786 175.806 176.600 -0.014 0.000 1.136 120 E CA 0.474 56.869 56.400 -0.009 0.000 0.952 120 E CB -0.311 29.387 29.700 -0.004 0.000 0.975 120 E HN 0.389 nan 8.360 nan 0.000 0.494 121 I N 5.785 126.339 120.570 -0.026 0.000 2.416 121 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 121 I C -1.447 174.658 176.117 -0.019 0.000 1.051 121 I CA -1.727 59.556 61.300 -0.028 0.000 1.375 121 I CB 0.220 38.194 38.000 -0.042 0.000 1.407 121 I HN 0.358 nan 8.210 nan 0.000 0.516 122 P HA 0.293 nan 4.420 nan 0.000 0.283 122 P C -0.744 176.546 177.300 -0.016 0.000 1.278 122 P CA -0.665 62.427 63.100 -0.014 0.000 0.834 122 P CB 0.906 32.597 31.700 -0.015 0.000 1.150 123 E N 0.460 120.652 120.200 -0.014 0.000 2.502 123 E HA 0.065 4.415 4.350 -0.000 0.000 0.261 123 E C -0.746 175.840 176.600 -0.024 0.000 0.974 123 E CA 0.466 56.857 56.400 -0.015 0.000 0.936 123 E CB -0.415 29.276 29.700 -0.014 0.000 0.926 123 E HN 0.268 nan 8.360 nan 0.000 0.459 124 I N 4.900 125.455 120.570 -0.025 0.000 2.328 124 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 124 I C -0.105 175.983 176.117 -0.048 0.000 1.012 124 I CA -0.691 60.586 61.300 -0.038 0.000 1.195 124 I CB 1.131 39.111 38.000 -0.034 0.000 1.350 124 I HN 0.382 nan 8.210 nan 0.000 0.464 125 N N 8.129 126.790 118.700 -0.064 0.000 2.406 125 N HA 0.376 5.116 4.740 -0.000 0.000 0.251 125 N C -0.774 174.652 175.510 -0.139 0.000 1.069 125 N CA -0.174 52.826 53.050 -0.082 0.000 0.947 125 N CB 1.551 39.994 38.487 -0.073 0.000 1.111 125 N HN 0.415 nan 8.380 nan 0.000 0.497 126 L N 1.984 123.098 121.223 -0.181 0.000 2.325 126 L HA 0.334 4.674 4.340 -0.000 0.000 0.278 126 L C 0.347 176.898 176.870 -0.533 0.000 1.023 126 L CA -0.649 53.944 54.840 -0.411 0.000 0.811 126 L CB 1.587 43.361 42.059 -0.474 0.000 1.249 126 L HN 0.200 nan 8.230 nan 0.000 0.431 127 Q N 2.420 121.835 119.800 -0.643 0.000 2.312 127 Q HA 0.576 4.916 4.340 -0.000 0.000 0.263 127 Q C -1.370 174.177 176.000 -0.754 0.000 0.995 127 Q CA -0.354 55.138 55.803 -0.520 0.000 0.853 127 Q CB 2.538 31.114 28.738 -0.269 0.000 1.300 127 Q HN 0.351 nan 8.270 nan 0.000 0.448 128 F N 0.148 120.025 119.950 -0.122 0.000 2.593 128 F HA 0.309 4.836 4.527 -0.000 0.000 0.320 128 F C 1.066 176.735 175.800 -0.219 0.000 1.060 128 F CA -0.744 57.160 58.000 -0.161 0.000 0.940 128 F CB 1.456 40.355 39.000 -0.168 0.000 1.268 128 F HN 0.384 nan 8.300 nan 0.000 0.475 129 D N 0.548 120.888 120.400 -0.100 0.000 2.240 129 D HA 0.147 4.787 4.640 -0.000 0.000 0.206 129 D C 0.251 176.320 176.300 -0.386 0.000 0.963 129 D CA 1.429 55.268 54.000 -0.269 0.000 0.863 129 D CB 0.607 41.225 40.800 -0.305 0.000 0.973 129 D HN 0.029 nan 8.370 nan 0.000 0.501 130 I N 0.214 120.513 120.570 -0.452 0.000 2.619 130 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 130 I C -0.570 175.345 176.117 -0.336 0.000 1.100 130 I CA -0.405 60.625 61.300 -0.450 0.000 1.043 130 I CB 2.200 39.757 38.000 -0.738 0.000 1.239 130 I HN -0.335 nan 8.210 nan 0.000 0.420 131 S N 3.299 118.893 115.700 -0.176 0.000 2.536 131 S HA 0.933 5.403 4.470 -0.000 0.000 0.287 131 S C -0.650 173.910 174.600 -0.067 0.000 1.101 131 S CA -0.598 57.510 58.200 -0.154 0.000 0.950 131 S CB 2.625 65.725 63.200 -0.168 0.000 1.056 131 S HN 0.814 nan 8.310 nan 0.000 0.481 132 A N 1.642 124.425 122.820 -0.062 0.000 2.574 132 A HA 0.762 5.082 4.320 -0.000 0.000 0.297 132 A C -0.804 176.733 177.584 -0.079 0.000 1.062 132 A CA -0.720 51.297 52.037 -0.033 0.000 0.686 132 A CB 1.392 20.407 19.000 0.025 0.000 1.285 132 A HN 0.549 nan 8.150 nan 0.000 0.403 133 T N 2.667 117.182 114.554 -0.065 0.000 2.749 133 T HA 0.599 4.949 4.350 -0.000 0.000 0.287 133 T C 0.112 174.806 174.700 -0.011 0.000 0.970 133 T CA 0.032 62.087 62.100 -0.075 0.000 0.980 133 T CB -0.091 68.704 68.868 -0.123 0.000 0.924 133 T HN 0.785 nan 8.240 nan 0.000 0.456 134 I N -0.430 120.146 120.570 0.011 0.000 3.002 134 I HA 0.743 4.913 4.170 -0.000 0.000 0.310 134 I C 0.192 176.463 176.117 0.256 0.000 1.087 134 I CA -1.198 60.157 61.300 0.091 0.000 1.017 134 I CB 2.020 39.842 38.000 -0.297 0.000 1.226 134 I HN 0.454 nan 8.210 nan 0.000 0.443 135 S N 2.067 117.968 115.700 0.336 0.000 2.544 135 S HA 0.066 4.536 4.470 -0.000 0.000 0.290 135 S C 1.015 175.727 174.600 0.185 0.000 1.276 135 S CA 0.053 58.368 58.200 0.191 0.000 1.075 135 S CB 0.321 63.667 63.200 0.244 0.000 0.849 135 S HN 0.700 nan 8.310 nan 0.000 0.494 136 S N 3.752 119.500 115.700 0.079 0.000 2.383 136 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 136 S C 1.458 176.185 174.600 0.210 0.000 1.026 136 S CA 1.452 59.755 58.200 0.172 0.000 0.981 136 S CB -0.461 62.825 63.200 0.143 0.000 0.818 136 S HN 0.957 nan 8.310 nan 0.000 0.472 137 D N 0.833 121.306 120.400 0.121 0.000 2.117 137 D HA -0.037 4.603 4.640 -0.000 0.000 0.198 137 D C 2.086 178.481 176.300 0.159 0.000 0.982 137 D CA 1.236 55.300 54.000 0.106 0.000 0.828 137 D CB -0.515 40.310 40.800 0.043 0.000 0.967 137 D HN 0.338 nan 8.370 nan 0.000 0.464 138 G N -0.439 108.504 108.800 0.238 0.000 2.440 138 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 138 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 138 G C 1.484 176.665 174.900 0.468 0.000 1.154 138 G CA 0.683 45.972 45.100 0.315 0.000 0.767 138 G HN 0.394 nan 8.290 nan 0.000 0.552 139 F N 1.430 121.595 119.950 0.358 0.000 2.102 139 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 139 F C 2.647 178.534 175.800 0.146 0.000 1.105 139 F CA 2.122 60.250 58.000 0.213 0.000 1.239 139 F CB -0.066 38.949 39.000 0.024 0.000 0.991 139 F HN 0.125 nan 8.300 nan 0.000 0.474 140 K N -0.026 120.454 120.400 0.133 0.000 2.032 140 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 140 K C 2.183 178.748 176.600 -0.058 0.000 1.048 140 K CA 1.897 58.186 56.287 0.003 0.000 0.927 140 K CB -0.368 32.181 32.500 0.082 0.000 0.712 140 K HN 0.270 nan 8.250 nan 0.000 0.441 141 S N 0.577 116.278 115.700 0.001 0.000 2.368 141 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 141 S C 2.037 176.611 174.600 -0.043 0.000 1.030 141 S CA 1.203 59.394 58.200 -0.015 0.000 0.999 141 S CB -0.323 62.880 63.200 0.005 0.000 0.844 141 S HN 0.547 nan 8.310 nan 0.000 0.459 142 A N 1.824 124.621 122.820 -0.038 0.000 1.877 142 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 142 A C 2.019 179.527 177.584 -0.126 0.000 1.186 142 A CA 1.232 53.241 52.037 -0.047 0.000 0.620 142 A CB -0.597 18.440 19.000 0.060 0.000 0.822 142 A HN 0.404 nan 8.150 nan 0.000 0.443 143 I N -0.400 120.011 120.570 -0.265 0.000 2.252 143 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 143 I C 2.713 178.755 176.117 -0.125 0.000 1.102 143 I CA 1.800 62.950 61.300 -0.250 0.000 1.385 143 I CB -1.451 36.303 38.000 -0.409 0.000 1.064 143 I HN 0.379 nan 8.210 nan 0.000 0.414 144 S N 0.099 115.736 115.700 -0.105 0.000 2.382 144 S HA -0.230 4.240 4.470 -0.000 0.000 0.228 144 S C 2.010 176.584 174.600 -0.044 0.000 1.027 144 S CA 1.605 59.768 58.200 -0.060 0.000 0.991 144 S CB -0.092 63.080 63.200 -0.047 0.000 0.823 144 S HN 0.441 nan 8.310 nan 0.000 0.469 145 E N -0.086 120.087 120.200 -0.045 0.000 2.028 145 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 145 E C 2.059 178.645 176.600 -0.023 0.000 0.984 145 E CA 1.397 57.779 56.400 -0.030 0.000 0.800 145 E CB -0.104 29.580 29.700 -0.028 0.000 0.758 145 E HN 0.394 nan 8.360 nan 0.000 0.448 146 V N 1.056 120.954 119.914 -0.027 0.000 2.392 146 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 146 V C 2.218 178.307 176.094 -0.009 0.000 1.059 146 V CA 1.922 64.214 62.300 -0.013 0.000 1.051 146 V CB -0.397 31.419 31.823 -0.011 0.000 0.658 146 V HN 0.216 nan 8.190 nan 0.000 0.455 147 S N 0.197 115.887 115.700 -0.017 0.000 2.507 147 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 147 S C 1.945 176.542 174.600 -0.005 0.000 0.988 147 S CA 1.462 59.657 58.200 -0.007 0.000 0.944 147 S CB -0.363 62.829 63.200 -0.014 0.000 0.762 147 S HN 0.887 nan 8.310 nan 0.000 0.526 148 T N -1.031 113.518 114.554 -0.009 0.000 3.100 148 T HA 0.143 4.493 4.350 -0.000 0.000 0.253 148 T C 1.411 176.109 174.700 -0.002 0.000 1.118 148 T CA 0.654 62.751 62.100 -0.006 0.000 1.058 148 T CB -0.078 68.784 68.868 -0.010 0.000 0.953 148 T HN 0.372 nan 8.240 nan 0.000 0.515 149 V N -3.385 116.529 119.914 0.001 0.000 3.473 149 V HA 0.467 4.587 4.120 -0.000 0.000 0.253 149 V C 0.604 176.702 176.094 0.008 0.000 1.340 149 V CA 0.165 62.467 62.300 0.004 0.000 1.103 149 V CB 0.347 32.172 31.823 0.003 0.000 0.881 149 V HN 0.393 nan 8.190 nan 0.000 0.451 150 T N 0.999 115.559 114.554 0.011 0.000 2.883 150 T HA 0.438 4.788 4.350 -0.000 0.000 0.301 150 T C -0.252 174.461 174.700 0.023 0.000 1.158 150 T CA 0.421 62.531 62.100 0.016 0.000 1.007 150 T CB 2.001 70.880 68.868 0.018 0.000 1.186 150 T HN 0.443 nan 8.240 nan 0.000 0.499 151 D N 1.507 121.924 120.400 0.028 0.000 2.317 151 D HA 0.085 4.725 4.640 -0.000 0.000 0.211 151 D C 0.109 176.442 176.300 0.055 0.000 0.966 151 D CA 0.427 54.452 54.000 0.042 0.000 0.876 151 D CB 0.024 40.849 40.800 0.043 0.000 0.927 151 D HN 0.223 nan 8.370 nan 0.000 0.519 152 N N 0.398 119.124 118.700 0.043 0.000 2.443 152 N HA 0.280 5.020 4.740 -0.000 0.000 0.269 152 N C -1.234 174.303 175.510 0.045 0.000 0.985 152 N CA -0.529 52.548 53.050 0.045 0.000 0.921 152 N CB 2.445 40.945 38.487 0.022 0.000 1.195 152 N HN -0.122 nan 8.380 nan 0.000 0.492 153 V N 2.236 122.192 119.914 0.071 0.000 2.432 153 V HA 0.259 4.379 4.120 -0.000 0.000 0.275 153 V C 0.420 176.561 176.094 0.079 0.000 1.043 153 V CA -0.716 61.628 62.300 0.072 0.000 0.925 153 V CB 1.472 33.348 31.823 0.087 0.000 0.985 153 V HN 0.284 nan 8.190 nan 0.000 0.466 154 V N 6.354 126.301 119.914 0.054 0.000 2.432 154 V HA 0.319 4.439 4.120 -0.000 0.000 0.275 154 V C 0.048 176.169 176.094 0.046 0.000 1.043 154 V CA -0.295 62.031 62.300 0.045 0.000 0.925 154 V CB 1.621 33.469 31.823 0.042 0.000 0.985 154 V HN 0.629 nan 8.190 nan 0.000 0.466 155 V N 6.003 125.932 119.914 0.027 0.000 2.417 155 V HA 0.518 4.638 4.120 -0.000 0.000 0.291 155 V C -0.093 175.964 176.094 -0.061 0.000 1.024 155 V CA -0.609 61.603 62.300 -0.146 0.000 0.861 155 V CB 1.573 33.085 31.823 -0.519 0.000 0.985 155 V HN 1.044 nan 8.190 nan 0.000 0.436 156 E N 3.149 123.371 120.200 0.037 0.000 2.266 156 E HA 0.790 5.140 4.350 -0.000 0.000 0.268 156 E C -0.360 176.356 176.600 0.193 0.000 0.879 156 E CA -0.955 55.541 56.400 0.161 0.000 0.762 156 E CB 2.549 32.277 29.700 0.047 0.000 1.199 156 E HN 0.680 nan 8.360 nan 0.000 0.422 157 G N 1.853 110.775 108.800 0.203 0.000 2.461 157 G HA2 0.563 4.523 3.960 -0.000 0.000 0.323 157 G HA3 0.563 4.523 3.960 -0.000 0.000 0.323 157 G C -1.297 173.546 174.900 -0.095 0.000 1.229 157 G CA -0.366 44.838 45.100 0.173 0.000 0.941 157 G HN 0.583 nan 8.290 nan 0.000 0.477 158 H N 0.112 119.366 119.070 0.306 0.000 2.949 158 H HA 0.361 4.917 4.556 -0.000 0.000 0.310 158 H C 0.470 175.771 175.328 -0.045 0.000 1.405 158 H CA -0.745 55.419 56.048 0.194 0.000 1.253 158 H CB 1.706 31.513 29.762 0.075 0.000 1.932 158 H HN 0.419 nan 8.280 nan 0.000 0.602 159 E N 0.171 120.128 120.200 -0.405 0.000 2.150 159 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 159 E C 0.352 176.844 176.600 -0.180 0.000 0.985 159 E CA 1.640 57.632 56.400 -0.680 0.000 0.814 159 E CB -0.045 29.231 29.700 -0.707 0.000 0.752 159 E HN 0.646 nan 8.360 nan 0.000 0.466 160 D N -0.861 119.509 120.400 -0.050 0.000 2.513 160 D HA 0.078 4.718 4.640 -0.000 0.000 0.222 160 D C 0.086 176.438 176.300 0.088 0.000 1.210 160 D CA -0.488 53.520 54.000 0.013 0.000 0.825 160 D CB 0.222 41.015 40.800 -0.012 0.000 1.037 160 D HN 0.118 nan 8.370 nan 0.000 0.506 161 R N -0.736 119.858 120.500 0.157 0.000 2.690 161 R HA 0.507 4.847 4.340 -0.000 0.000 0.269 161 R C -1.815 174.647 176.300 0.271 0.000 1.037 161 R CA -0.924 55.305 56.100 0.215 0.000 0.877 161 R CB 0.691 31.117 30.300 0.210 0.000 1.255 161 R HN -0.148 nan 8.270 nan 0.000 0.467 162 I N 2.733 123.481 120.570 0.296 0.000 2.406 162 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 162 I C -0.835 175.499 176.117 0.362 0.000 0.999 162 I CA -1.071 60.407 61.300 0.298 0.000 1.124 162 I CB 1.498 39.624 38.000 0.210 0.000 1.289 162 I HN 0.512 nan 8.210 nan 0.000 0.441 163 L N 7.212 128.600 121.223 0.275 0.000 2.329 163 L HA 0.573 4.913 4.340 -0.000 0.000 0.279 163 L C -0.151 176.839 176.870 0.200 0.000 1.014 163 L CA -0.180 54.811 54.840 0.251 0.000 0.814 163 L CB 1.621 43.808 42.059 0.214 0.000 1.257 163 L HN 0.318 nan 8.230 nan 0.000 0.424 164 I N 3.947 124.652 120.570 0.225 0.000 2.389 164 I HA 0.521 4.691 4.170 -0.000 0.000 0.288 164 I C -0.405 175.774 176.117 0.102 0.000 0.999 164 I CA -0.553 60.839 61.300 0.153 0.000 1.129 164 I CB 1.351 39.471 38.000 0.201 0.000 1.288 164 I HN 0.675 nan 8.210 nan 0.000 0.444 165 K N 4.731 125.174 120.400 0.071 0.000 2.533 165 K HA 0.820 5.140 4.320 -0.000 0.000 0.272 165 K C -1.303 175.321 176.600 0.039 0.000 0.985 165 K CA -0.957 55.361 56.287 0.053 0.000 0.876 165 K CB 1.998 34.534 32.500 0.059 0.000 1.452 165 K HN 0.451 nan 8.250 nan 0.000 0.439 166 A N 1.465 124.302 122.820 0.029 0.000 2.451 166 A HA 0.111 4.431 4.320 -0.000 0.000 0.266 166 A C 0.107 177.707 177.584 0.026 0.000 1.119 166 A CA -0.148 51.903 52.037 0.024 0.000 0.786 166 A CB -0.047 18.963 19.000 0.017 0.000 1.061 166 A HN 0.802 nan 8.150 nan 0.000 0.503 167 E N 2.084 122.299 120.200 0.025 0.000 2.459 167 E HA 0.215 4.565 4.350 -0.000 0.000 0.264 167 E C 1.498 178.110 176.600 0.019 0.000 1.055 167 E CA 0.782 57.195 56.400 0.022 0.000 0.957 167 E CB 0.186 29.895 29.700 0.016 0.000 0.952 167 E HN 1.212 nan 8.360 nan 0.000 0.448 168 G N 3.256 112.068 108.800 0.019 0.000 2.332 168 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.302 168 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.302 168 G C -0.151 174.759 174.900 0.017 0.000 1.005 168 G CA 1.603 46.714 45.100 0.018 0.000 0.713 168 G HN 0.623 nan 8.290 nan 0.000 0.526 169 E N -1.487 118.724 120.200 0.018 0.000 2.409 169 E HA 0.637 4.987 4.350 -0.000 0.000 0.259 169 E C -0.100 176.511 176.600 0.019 0.000 0.932 169 E CA -0.553 55.857 56.400 0.017 0.000 0.809 169 E CB 1.134 30.842 29.700 0.013 0.000 1.341 169 E HN -0.003 nan 8.360 nan 0.000 0.405 170 S N 2.810 118.523 115.700 0.022 0.000 2.537 170 S HA 0.021 4.491 4.470 -0.000 0.000 0.246 170 S C 0.679 175.292 174.600 0.023 0.000 1.036 170 S CA -0.328 57.889 58.200 0.027 0.000 1.041 170 S CB -0.023 63.198 63.200 0.036 0.000 0.799 170 S HN 0.703 nan 8.310 nan 0.000 0.456 171 E N 1.242 121.451 120.200 0.016 0.000 2.479 171 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 171 E C -0.532 176.073 176.600 0.007 0.000 1.049 171 E CA 0.238 56.644 56.400 0.010 0.000 0.870 171 E CB 0.379 30.083 29.700 0.007 0.000 0.944 171 E HN 0.219 nan 8.360 nan 0.000 0.492 172 V N 2.114 122.034 119.914 0.010 0.000 2.311 172 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 172 V C -0.655 175.448 176.094 0.015 0.000 1.022 172 V CA -0.392 61.913 62.300 0.007 0.000 0.830 172 V CB 1.074 32.900 31.823 0.005 0.000 1.012 172 V HN 0.141 nan 8.190 nan 0.000 0.452 173 E N 3.353 123.560 120.200 0.011 0.000 2.334 173 E HA 0.422 4.772 4.350 -0.000 0.000 0.280 173 E C -1.528 175.072 176.600 -0.001 0.000 0.899 173 E CA -0.472 55.942 56.400 0.023 0.000 0.813 173 E CB 2.655 32.374 29.700 0.032 0.000 1.318 173 E HN 0.439 nan 8.360 nan 0.000 0.399 174 V N 2.708 122.624 119.914 0.003 0.000 2.394 174 V HA 0.272 4.392 4.120 -0.000 0.000 0.282 174 V C 0.112 176.155 176.094 -0.085 0.000 1.031 174 V CA -0.573 61.671 62.300 -0.094 0.000 0.881 174 V CB 1.431 33.180 31.823 -0.124 0.000 0.982 174 V HN 0.635 nan 8.190 nan 0.000 0.451 175 E N 3.940 124.037 120.200 -0.171 0.000 2.175 175 E HA 0.493 4.843 4.350 -0.000 0.000 0.278 175 E C -1.715 174.733 176.600 -0.253 0.000 0.969 175 E CA -0.611 55.755 56.400 -0.058 0.000 0.796 175 E CB 1.080 30.779 29.700 -0.002 0.000 1.104 175 E HN 0.521 nan 8.360 nan 0.000 0.395 176 F N 3.187 123.192 119.950 0.092 0.000 2.375 176 F HA 0.330 4.857 4.527 -0.000 0.000 0.361 176 F C 0.293 176.148 175.800 0.091 0.000 1.117 176 F CA -0.327 57.730 58.000 0.095 0.000 1.037 176 F CB 1.603 40.670 39.000 0.113 0.000 1.192 176 F HN 0.421 nan 8.300 nan 0.000 0.452 177 S N 1.581 117.395 115.700 0.190 0.000 2.656 177 S HA 0.465 4.935 4.470 -0.000 0.000 0.273 177 S C 0.301 174.963 174.600 0.103 0.000 1.168 177 S CA -1.083 57.198 58.200 0.136 0.000 0.817 177 S CB 1.934 65.190 63.200 0.093 0.000 1.146 177 S HN 0.500 nan 8.310 nan 0.000 0.475 178 K N 0.387 120.833 120.400 0.077 0.000 2.148 178 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 178 K C 1.494 178.122 176.600 0.046 0.000 1.050 178 K CA 1.347 57.670 56.287 0.060 0.000 0.942 178 K CB -0.299 32.228 32.500 0.045 0.000 0.724 178 K HN 0.674 nan 8.250 nan 0.000 0.446 179 D N 0.557 120.979 120.400 0.036 0.000 2.097 179 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 179 D C 1.337 177.648 176.300 0.017 0.000 0.989 179 D CA 1.306 55.319 54.000 0.022 0.000 0.827 179 D CB 0.264 41.074 40.800 0.016 0.000 0.966 179 D HN 0.047 nan 8.370 nan 0.000 0.456 180 T N -1.030 113.535 114.554 0.017 0.000 3.023 180 T HA 0.178 4.528 4.350 -0.000 0.000 0.266 180 T C 1.381 176.089 174.700 0.013 0.000 1.093 180 T CA 1.200 63.296 62.100 -0.006 0.000 1.129 180 T CB 0.078 68.917 68.868 -0.048 0.000 0.899 180 T HN 0.445 nan 8.240 nan 0.000 0.491 181 G N 0.474 109.304 108.800 0.051 0.000 2.159 181 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.256 181 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.256 181 G C 0.879 175.857 174.900 0.130 0.000 0.977 181 G CA 0.268 45.415 45.100 0.079 0.000 0.652 181 G HN 0.680 nan 8.290 nan 0.000 0.531 182 G N -0.863 108.031 108.800 0.157 0.000 3.042 182 G HA2 0.438 4.398 3.960 -0.000 0.000 0.212 182 G HA3 0.438 4.398 3.960 -0.000 0.000 0.212 182 G C 0.517 175.673 174.900 0.427 0.000 1.166 182 G CA 0.295 45.580 45.100 0.309 0.000 0.767 182 G HN 0.614 nan 8.290 nan 0.000 0.546 183 L N 1.134 122.529 121.223 0.287 0.000 2.319 183 L HA 0.390 4.730 4.340 -0.000 0.000 0.281 183 L C 0.496 177.445 176.870 0.132 0.000 1.005 183 L CA -0.432 54.539 54.840 0.218 0.000 0.828 183 L CB 2.012 44.187 42.059 0.194 0.000 1.227 183 L HN 0.043 nan 8.230 nan 0.000 0.415 184 Q N 1.870 121.710 119.800 0.067 0.000 2.349 184 Q HA 0.094 4.434 4.340 -0.000 0.000 0.209 184 Q C -0.606 175.359 176.000 -0.059 0.000 0.920 184 Q CA 0.681 56.451 55.803 -0.055 0.000 0.901 184 Q CB 0.909 29.445 28.738 -0.335 0.000 1.021 184 Q HN 0.745 nan 8.270 nan 0.000 0.519 185 D N -1.050 119.327 120.400 -0.038 0.000 2.769 185 D HA 0.401 5.041 4.640 -0.000 0.000 0.219 185 D C -1.994 174.306 176.300 -0.001 0.000 1.245 185 D CA -0.359 53.623 54.000 -0.029 0.000 0.801 185 D CB 1.331 42.092 40.800 -0.064 0.000 1.598 185 D HN 0.012 nan 8.370 nan 0.000 0.485 186 L N 2.167 123.402 121.223 0.019 0.000 2.476 186 L HA 0.511 4.851 4.340 -0.000 0.000 0.269 186 L C -1.335 175.569 176.870 0.056 0.000 0.965 186 L CA -0.545 54.322 54.840 0.045 0.000 0.845 186 L CB 1.715 43.822 42.059 0.080 0.000 1.259 186 L HN 0.314 nan 8.230 nan 0.000 0.403 187 E N 4.254 124.480 120.200 0.043 0.000 2.133 187 E HA 0.267 4.617 4.350 -0.000 0.000 0.274 187 E C -1.561 175.091 176.600 0.087 0.000 0.930 187 E CA -0.177 56.253 56.400 0.050 0.000 0.770 187 E CB 1.974 31.672 29.700 -0.003 0.000 1.104 187 E HN 0.379 nan 8.360 nan 0.000 0.403 188 F N 2.289 122.218 119.950 -0.036 0.000 2.402 188 F HA 0.203 4.730 4.527 -0.000 0.000 0.355 188 F C 1.043 176.821 175.800 -0.037 0.000 1.123 188 F CA -0.168 57.808 58.000 -0.039 0.000 1.021 188 F CB 1.472 40.465 39.000 -0.012 0.000 1.160 188 F HN 0.342 nan 8.300 nan 0.000 0.451 189 S N 4.693 120.084 115.700 -0.516 0.000 2.510 189 S HA 0.260 4.730 4.470 -0.000 0.000 0.230 189 S C -0.185 174.043 174.600 -0.619 0.000 1.066 189 S CA 0.266 58.229 58.200 -0.396 0.000 0.941 189 S CB -0.006 63.038 63.200 -0.261 0.000 0.829 189 S HN 0.702 nan 8.310 nan 0.000 0.530 190 K N 0.757 120.591 120.400 -0.944 0.000 2.568 190 K HA 0.458 4.778 4.320 -0.000 0.000 0.273 190 K C -1.450 174.700 176.600 -0.750 0.000 0.951 190 K CA -0.771 55.068 56.287 -0.746 0.000 0.854 190 K CB 1.128 33.446 32.500 -0.302 0.000 1.424 190 K HN -0.031 nan 8.250 nan 0.000 0.427 191 E N 0.990 121.064 120.200 -0.211 0.000 2.529 191 E HA 0.065 4.415 4.350 -0.000 0.000 0.259 191 E C -1.100 175.482 176.600 -0.031 0.000 0.966 191 E CA 0.834 57.296 56.400 0.104 0.000 0.937 191 E CB 0.576 30.418 29.700 0.237 0.000 0.923 191 E HN 0.537 nan 8.360 nan 0.000 0.468 192 S N 3.710 119.397 115.700 -0.022 0.000 2.546 192 S HA 0.547 5.017 4.470 -0.000 0.000 0.274 192 S C -1.239 173.451 174.600 0.149 0.000 1.121 192 S CA -0.910 57.299 58.200 0.015 0.000 0.887 192 S CB 1.526 64.655 63.200 -0.118 0.000 1.094 192 S HN 0.444 nan 8.310 nan 0.000 0.474 193 K N 2.062 122.565 120.400 0.172 0.000 2.619 193 K HA 0.489 4.809 4.320 -0.000 0.000 0.251 193 K C -1.912 174.769 176.600 0.135 0.000 0.987 193 K CA -0.347 56.043 56.287 0.172 0.000 0.844 193 K CB 1.092 33.654 32.500 0.104 0.000 1.237 193 K HN 0.689 nan 8.250 nan 0.000 0.447 194 N N 0.603 119.384 118.700 0.135 0.000 2.396 194 N HA 0.395 5.135 4.740 -0.000 0.000 0.275 194 N C -1.751 173.627 175.510 -0.219 0.000 1.218 194 N CA -0.429 52.589 53.050 -0.054 0.000 0.812 194 N CB 2.350 40.805 38.487 -0.052 0.000 1.592 194 N HN 0.373 nan 8.380 nan 0.000 0.480 195 S N 0.799 116.280 115.700 -0.366 0.000 2.617 195 S HA 0.613 5.083 4.470 -0.000 0.000 0.283 195 S C -1.371 172.826 174.600 -0.673 0.000 1.189 195 S CA -0.254 57.751 58.200 -0.326 0.000 1.036 195 S CB 0.468 63.582 63.200 -0.143 0.000 1.014 195 S HN 0.423 nan 8.310 nan 0.000 0.522 196 Y N -0.209 120.106 120.300 0.027 0.000 2.588 196 Y HA 0.432 4.982 4.550 -0.000 0.000 0.343 196 Y C 0.277 176.216 175.900 0.066 0.000 1.065 196 Y CA -0.969 57.155 58.100 0.040 0.000 1.038 196 Y CB 1.410 39.897 38.460 0.044 0.000 1.297 196 Y HN 0.560 nan 8.280 nan 0.000 0.467 197 S N 0.952 116.801 115.700 0.249 0.000 2.488 197 S HA 0.347 4.817 4.470 -0.000 0.000 0.278 197 S C 0.994 175.738 174.600 0.239 0.000 1.259 197 S CA 0.184 58.523 58.200 0.231 0.000 1.061 197 S CB 0.582 63.974 63.200 0.319 0.000 0.910 197 S HN 0.856 nan 8.310 nan 0.000 0.491 198 A N 4.445 127.361 122.820 0.160 0.000 1.969 198 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 198 A C 1.997 179.646 177.584 0.108 0.000 1.169 198 A CA 1.556 53.660 52.037 0.113 0.000 0.635 198 A CB -0.768 18.269 19.000 0.062 0.000 0.810 198 A HN 0.991 nan 8.150 nan 0.000 0.445 199 E N -1.100 119.169 120.200 0.115 0.000 2.049 199 E HA -0.267 4.083 4.350 -0.000 0.000 0.198 199 E C 1.744 178.353 176.600 0.015 0.000 1.007 199 E CA 1.824 58.249 56.400 0.042 0.000 0.809 199 E CB -0.348 29.363 29.700 0.018 0.000 0.749 199 E HN 0.712 nan 8.360 nan 0.000 0.450 200 Y N 0.412 120.779 120.300 0.111 0.000 2.242 200 Y HA -0.123 4.427 4.550 -0.000 0.000 0.291 200 Y C 2.242 178.245 175.900 0.171 0.000 1.137 200 Y CA 1.105 59.304 58.100 0.166 0.000 1.181 200 Y CB -0.011 38.588 38.460 0.231 0.000 0.989 200 Y HN 0.093 nan 8.280 nan 0.000 0.527 201 L N -0.745 120.658 121.223 0.299 0.000 2.109 201 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 201 L C 1.750 178.673 176.870 0.089 0.000 1.086 201 L CA 1.323 56.300 54.840 0.229 0.000 0.760 201 L CB -0.424 41.767 42.059 0.218 0.000 0.910 201 L HN 0.106 nan 8.230 nan 0.000 0.437 202 D N -0.001 120.426 120.400 0.045 0.000 2.149 202 D HA -0.210 4.430 4.640 -0.000 0.000 0.198 202 D C 1.697 177.976 176.300 -0.035 0.000 0.990 202 D CA 1.153 55.148 54.000 -0.008 0.000 0.839 202 D CB 0.030 40.819 40.800 -0.017 0.000 0.948 202 D HN 0.215 nan 8.370 nan 0.000 0.460 203 D N -0.535 119.834 120.400 -0.050 0.000 2.190 203 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 203 D C 1.740 177.971 176.300 -0.115 0.000 0.992 203 D CA 0.936 54.883 54.000 -0.089 0.000 0.854 203 D CB 0.028 40.761 40.800 -0.112 0.000 0.936 203 D HN 0.290 nan 8.370 nan 0.000 0.462 204 V N -1.927 117.897 119.914 -0.151 0.000 3.214 204 V HA 0.237 4.357 4.120 -0.000 0.000 0.330 204 V C 1.721 177.745 176.094 -0.117 0.000 1.403 204 V CA -0.067 62.097 62.300 -0.226 0.000 1.143 204 V CB -0.492 31.001 31.823 -0.550 0.000 1.098 204 V HN 0.010 nan 8.190 nan 0.000 0.463 205 L N 1.544 122.737 121.223 -0.050 0.000 2.362 205 L HA -0.075 4.265 4.340 -0.000 0.000 0.219 205 L C 2.816 179.657 176.870 -0.048 0.000 1.134 205 L CA 1.542 56.383 54.840 0.002 0.000 0.807 205 L CB -0.386 41.674 42.059 0.002 0.000 0.927 205 L HN 0.668 nan 8.230 nan 0.000 0.447 206 S N -0.130 115.515 115.700 -0.091 0.000 2.442 206 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 206 S C 1.825 176.307 174.600 -0.197 0.000 1.007 206 S CA 0.729 58.860 58.200 -0.114 0.000 0.965 206 S CB -0.529 62.609 63.200 -0.103 0.000 0.773 206 S HN 0.439 nan 8.310 nan 0.000 0.504 207 L N 2.123 123.174 121.223 -0.286 0.000 2.265 207 L HA -0.072 4.268 4.340 -0.000 0.000 0.215 207 L C 3.027 179.409 176.870 -0.815 0.000 1.117 207 L CA 1.480 55.951 54.840 -0.615 0.000 0.782 207 L CB -1.418 40.209 42.059 -0.721 0.000 0.914 207 L HN 0.600 nan 8.230 nan 0.000 0.441 208 T N -3.285 111.078 114.554 -0.319 0.000 3.007 208 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 208 T C 1.599 176.254 174.700 -0.075 0.000 1.107 208 T CA 0.776 62.849 62.100 -0.045 0.000 1.118 208 T CB -0.209 68.754 68.868 0.159 0.000 0.889 208 T HN 0.334 nan 8.240 nan 0.000 0.506 209 K N 0.526 120.841 120.400 -0.141 0.000 2.486 209 K HA 0.280 4.600 4.320 -0.000 0.000 0.194 209 K C 1.820 178.354 176.600 -0.110 0.000 1.033 209 K CA 0.263 56.492 56.287 -0.097 0.000 1.004 209 K CB -0.147 32.300 32.500 -0.088 0.000 0.798 209 K HN 0.384 nan 8.250 nan 0.000 0.495 210 L N 0.562 121.670 121.223 -0.192 0.000 2.240 210 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 210 L C 0.733 177.572 176.870 -0.053 0.000 1.106 210 L CA 0.301 55.044 54.840 -0.161 0.000 0.793 210 L CB -0.042 41.834 42.059 -0.305 0.000 0.927 210 L HN 0.108 nan 8.230 nan 0.000 0.446 211 S N -3.537 112.170 115.700 0.010 0.000 2.588 211 S HA 0.249 4.719 4.470 -0.000 0.000 0.269 211 S C -0.332 174.294 174.600 0.045 0.000 1.157 211 S CA -0.882 57.353 58.200 0.060 0.000 0.824 211 S CB 1.504 64.773 63.200 0.116 0.000 1.126 211 S HN -0.113 nan 8.310 nan 0.000 0.464 212 D N -0.127 120.259 120.400 -0.022 0.000 2.269 212 D HA 0.156 4.796 4.640 -0.000 0.000 0.208 212 D C -0.399 175.666 176.300 -0.393 0.000 0.963 212 D CA 1.553 55.419 54.000 -0.222 0.000 0.864 212 D CB -0.120 40.476 40.800 -0.341 0.000 0.936 212 D HN 0.568 nan 8.370 nan 0.000 0.505 213 Y N -1.065 119.265 120.300 0.050 0.000 2.536 213 Y HA 0.468 5.018 4.550 -0.000 0.000 0.347 213 Y C -0.249 175.618 175.900 -0.055 0.000 1.000 213 Y CA -1.204 56.901 58.100 0.008 0.000 1.051 213 Y CB 2.426 40.881 38.460 -0.009 0.000 1.259 213 Y HN -0.386 nan 8.280 nan 0.000 0.468 214 V N 3.296 123.206 119.914 -0.006 0.000 2.540 214 V HA 0.466 4.586 4.120 -0.000 0.000 0.302 214 V C -1.081 174.823 176.094 -0.318 0.000 1.035 214 V CA -0.982 61.098 62.300 -0.368 0.000 0.873 214 V CB 1.638 33.114 31.823 -0.578 0.000 0.992 214 V HN 0.773 nan 8.190 nan 0.000 0.428 215 K N 6.614 126.830 120.400 -0.307 0.000 2.248 215 K HA 0.520 4.840 4.320 -0.000 0.000 0.281 215 K C -0.892 175.527 176.600 -0.302 0.000 1.054 215 K CA -0.428 55.744 56.287 -0.191 0.000 0.903 215 K CB 1.138 33.635 32.500 -0.005 0.000 1.077 215 K HN 0.780 nan 8.250 nan 0.000 0.474 216 I N 3.047 123.440 120.570 -0.295 0.000 2.404 216 I HA 0.284 4.454 4.170 -0.000 0.000 0.293 216 I C -1.241 174.748 176.117 -0.215 0.000 0.992 216 I CA -0.322 60.796 61.300 -0.304 0.000 1.149 216 I CB 1.769 39.570 38.000 -0.332 0.000 1.315 216 I HN 0.645 nan 8.210 nan 0.000 0.446 217 S N 7.379 122.869 115.700 -0.350 0.000 2.538 217 S HA 0.788 5.258 4.470 -0.000 0.000 0.288 217 S C -0.930 173.457 174.600 -0.356 0.000 1.108 217 S CA -0.525 57.295 58.200 -0.634 0.000 0.971 217 S CB 1.696 64.019 63.200 -1.462 0.000 1.041 217 S HN 0.608 nan 8.310 nan 0.000 0.483 218 F N -0.938 118.881 119.950 -0.218 0.000 2.877 218 F HA 0.948 5.475 4.527 -0.000 0.000 0.319 218 F C -0.235 175.717 175.800 0.253 0.000 1.174 218 F CA -0.774 57.308 58.000 0.136 0.000 0.903 218 F CB 0.840 39.864 39.000 0.040 0.000 1.357 218 F HN 0.886 nan 8.300 nan 0.000 0.472 219 G N 0.285 109.253 108.800 0.281 0.000 2.451 219 G HA2 0.349 4.309 3.960 -0.000 0.000 0.292 219 G HA3 0.349 4.309 3.960 -0.000 0.000 0.292 219 G C -2.381 172.620 174.900 0.168 0.000 1.427 219 G CA -1.294 43.843 45.100 0.062 0.000 0.792 219 G HN 0.679 nan 8.290 nan 0.000 0.498 220 N N 1.653 120.391 118.700 0.064 0.000 2.440 220 N HA 0.240 4.980 4.740 -0.000 0.000 0.265 220 N C 0.605 176.135 175.510 0.035 0.000 1.239 220 N CA 0.342 53.423 53.050 0.053 0.000 0.909 220 N CB 0.651 39.147 38.487 0.016 0.000 1.066 220 N HN 0.564 nan 8.380 nan 0.000 0.474 221 Q N -1.057 118.760 119.800 0.028 0.000 2.480 221 Q HA -0.249 4.091 4.340 -0.000 0.000 0.265 221 Q C -0.816 175.207 176.000 0.038 0.000 1.072 221 Q CA 1.233 57.042 55.803 0.010 0.000 1.018 221 Q CB -1.408 27.325 28.738 -0.009 0.000 1.433 221 Q HN 0.663 nan 8.270 nan 0.000 0.513 222 K N 0.411 120.877 120.400 0.110 0.000 2.267 222 K HA 0.568 4.888 4.320 -0.000 0.000 0.246 222 K C -2.392 174.384 176.600 0.293 0.000 0.954 222 K CA -2.041 54.326 56.287 0.133 0.000 0.824 222 K CB 1.653 34.211 32.500 0.096 0.000 1.167 222 K HN -0.210 nan 8.250 nan 0.000 0.431 223 P HA 0.009 nan 4.420 nan 0.000 0.271 223 P C -0.993 176.473 177.300 0.277 0.000 1.233 223 P CA -0.496 62.760 63.100 0.262 0.000 0.789 223 P CB 0.421 32.194 31.700 0.122 0.000 0.951 224 L N 1.326 122.513 121.223 -0.060 0.000 2.295 224 L HA 0.414 4.754 4.340 -0.000 0.000 0.285 224 L C -0.279 176.474 176.870 -0.196 0.000 1.035 224 L CA -0.175 54.467 54.840 -0.331 0.000 0.806 224 L CB 0.954 42.343 42.059 -1.117 0.000 1.214 224 L HN 0.288 nan 8.230 nan 0.000 0.426 225 Q N 4.881 124.557 119.800 -0.207 0.000 2.316 225 Q HA 0.562 4.902 4.340 -0.000 0.000 0.264 225 Q C -1.781 174.077 176.000 -0.237 0.000 0.987 225 Q CA -0.708 54.980 55.803 -0.190 0.000 0.852 225 Q CB 1.435 30.061 28.738 -0.186 0.000 1.287 225 Q HN 0.781 nan 8.270 nan 0.000 0.448 226 L N 4.142 125.286 121.223 -0.131 0.000 2.307 226 L HA 0.588 4.928 4.340 -0.000 0.000 0.284 226 L C -0.752 176.003 176.870 -0.192 0.000 1.023 226 L CA -0.831 53.854 54.840 -0.258 0.000 0.810 226 L CB 1.011 42.955 42.059 -0.191 0.000 1.231 226 L HN 0.592 nan 8.230 nan 0.000 0.423 227 F N 3.565 123.161 119.950 -0.589 0.000 2.518 227 F HA 0.624 5.151 4.527 -0.000 0.000 0.323 227 F C -1.460 173.962 175.800 -0.629 0.000 1.129 227 F CA -0.914 56.844 58.000 -0.404 0.000 0.920 227 F CB 1.329 40.184 39.000 -0.241 0.000 1.160 227 F HN 0.124 nan 8.300 nan 0.000 0.440 228 F N 4.816 124.371 119.950 -0.658 0.000 2.449 228 F HA 0.404 4.931 4.527 -0.000 0.000 0.342 228 F C 0.179 175.481 175.800 -0.830 0.000 1.127 228 F CA -0.856 56.793 58.000 -0.585 0.000 0.975 228 F CB 1.132 39.958 39.000 -0.289 0.000 1.146 228 F HN 0.379 nan 8.300 nan 0.000 0.444 229 N N 4.480 122.850 118.700 -0.549 0.000 2.472 229 N HA 0.449 5.189 4.740 -0.000 0.000 0.277 229 N C -0.644 174.806 175.510 -0.100 0.000 1.081 229 N CA -0.069 52.797 53.050 -0.307 0.000 0.973 229 N CB 1.309 39.715 38.487 -0.136 0.000 1.105 229 N HN 0.567 nan 8.380 nan 0.000 0.470 230 M N 0.847 120.407 119.600 -0.065 0.000 2.644 230 M HA 0.290 4.770 4.480 -0.000 0.000 0.316 230 M C 0.360 176.658 176.300 -0.004 0.000 1.200 230 M CA -0.742 54.541 55.300 -0.029 0.000 0.944 230 M CB 1.695 34.267 32.600 -0.047 0.000 1.691 230 M HN 0.217 nan 8.290 nan 0.000 0.471 231 E N 0.764 120.970 120.200 0.010 0.000 2.481 231 E HA 0.104 4.454 4.350 -0.000 0.000 0.263 231 E C 0.918 177.529 176.600 0.018 0.000 0.992 231 E CA 1.086 57.497 56.400 0.018 0.000 0.938 231 E CB 0.236 29.948 29.700 0.020 0.000 0.933 231 E HN 0.978 nan 8.360 nan 0.000 0.453 232 G N 2.098 110.909 108.800 0.017 0.000 2.179 232 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 232 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 232 G C 0.854 175.765 174.900 0.018 0.000 0.977 232 G CA 0.224 45.335 45.100 0.017 0.000 0.641 232 G HN 1.280 nan 8.290 nan 0.000 0.533 233 G N -1.347 107.464 108.800 0.019 0.000 2.141 233 G HA2 0.256 4.216 3.960 -0.000 0.000 0.231 233 G HA3 0.256 4.216 3.960 -0.000 0.000 0.231 233 G C 1.291 176.208 174.900 0.029 0.000 0.984 233 G CA 0.859 45.977 45.100 0.031 0.000 0.660 233 G HN 2.110 nan 8.290 nan 0.000 0.525 234 G N -0.068 108.734 108.800 0.002 0.000 2.441 234 G HA2 0.489 4.449 3.960 -0.000 0.000 0.243 234 G HA3 0.489 4.449 3.960 -0.000 0.000 0.243 234 G C -0.065 174.830 174.900 -0.009 0.000 1.281 234 G CA 0.142 45.235 45.100 -0.012 0.000 0.854 234 G HN 0.477 nan 8.290 nan 0.000 0.560 235 K N 0.603 121.015 120.400 0.020 0.000 2.468 235 K HA 0.545 4.865 4.320 -0.000 0.000 0.252 235 K C -1.361 175.273 176.600 0.057 0.000 0.932 235 K CA -0.731 55.576 56.287 0.034 0.000 0.794 235 K CB 3.040 35.665 32.500 0.209 0.000 1.241 235 K HN 0.269 nan 8.250 nan 0.000 0.428 236 V N 1.761 121.700 119.914 0.041 0.000 2.638 236 V HA 0.450 4.570 4.120 -0.000 0.000 0.306 236 V C -0.474 175.780 176.094 0.267 0.000 1.052 236 V CA -0.740 61.642 62.300 0.138 0.000 0.885 236 V CB 2.026 33.899 31.823 0.083 0.000 0.999 236 V HN 0.988 nan 8.190 nan 0.000 0.424 237 T N 1.486 116.208 114.554 0.280 0.000 2.876 237 T HA 0.718 5.068 4.350 -0.000 0.000 0.289 237 T C -1.213 173.674 174.700 0.312 0.000 1.014 237 T CA -0.690 61.592 62.100 0.304 0.000 0.986 237 T CB 1.831 70.850 68.868 0.252 0.000 1.021 237 T HN 0.579 nan 8.240 nan 0.000 0.458 238 Y N 2.416 122.803 120.300 0.145 0.000 2.350 238 Y HA 0.678 5.228 4.550 -0.000 0.000 0.338 238 Y C -1.634 174.303 175.900 0.062 0.000 0.961 238 Y CA -1.486 56.681 58.100 0.112 0.000 1.100 238 Y CB 1.545 40.096 38.460 0.153 0.000 1.179 238 Y HN 0.816 nan 8.280 nan 0.000 0.454 239 L N 7.408 128.399 121.223 -0.388 0.000 2.356 239 L HA 0.623 4.963 4.340 -0.000 0.000 0.277 239 L C -2.117 174.435 176.870 -0.529 0.000 0.996 239 L CA -0.799 53.845 54.840 -0.325 0.000 0.822 239 L CB 1.644 43.631 42.059 -0.120 0.000 1.256 239 L HN 0.689 nan 8.230 nan 0.000 0.413 240 L N 5.113 126.104 121.223 -0.387 0.000 2.376 240 L HA 0.862 5.202 4.340 -0.000 0.000 0.275 240 L C -0.205 176.626 176.870 -0.066 0.000 0.987 240 L CA -0.292 54.366 54.840 -0.304 0.000 0.828 240 L CB 1.568 43.484 42.059 -0.239 0.000 1.249 240 L HN 0.769 nan 8.230 nan 0.000 0.409 241 A N 6.958 129.742 122.820 -0.060 0.000 2.520 241 A HA 0.527 4.847 4.320 -0.000 0.000 0.235 241 A C -2.338 175.338 177.584 0.154 0.000 1.065 241 A CA -0.583 51.469 52.037 0.024 0.000 0.764 241 A CB -0.804 18.173 19.000 -0.039 0.000 1.002 241 A HN 0.626 nan 8.150 nan 0.000 0.502 242 P HA 0.218 nan 4.420 nan 0.000 0.277 242 P C -0.829 176.421 177.300 -0.083 0.000 1.240 242 P CA -0.456 62.670 63.100 0.044 0.000 0.798 242 P CB 0.648 32.367 31.700 0.032 0.000 0.979 243 K N 1.026 121.296 120.400 -0.216 0.000 2.295 243 K HA 0.219 4.539 4.320 -0.000 0.000 0.270 243 K C 0.629 177.152 176.600 -0.128 0.000 1.011 243 K CA -0.419 55.782 56.287 -0.143 0.000 0.953 243 K CB 0.418 32.827 32.500 -0.151 0.000 0.956 243 K HN 0.359 nan 8.250 nan 0.000 0.477 244 V N 0.000 119.870 119.914 -0.074 0.000 2.409 244 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 244 V CA 0.000 62.267 62.300 -0.056 0.000 1.235 244 V CB 0.000 31.802 31.823 -0.034 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556