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 3gke_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATFVRNAWYV AALPEELSEK PLGRTILDTP LALYRQPDGV VAALLDICPH DATA SEQUENCE RFAPLSDGIL VNGHLQCPYH GLEFDGGGQC VHNPHGNGAR PASLNVRSFP DATA SEQUENCE VVERDALIWI WPGDPALADP GAIPDFGCRV DPAYRTVGGY GHVDCNYKLL DATA SEQUENCE VDNLMDLGHA QYVHRANAQT DAFDRLEREV IVGDGEIQAL MKIPGGTPSV DATA SEQUENCE LMAKFLRGAN TPVDAWNDIR WNKVSAMLNF IAVAPEGTPK EQSIHSRGTH DATA SEQUENCE ILTPETEASC HYFFGSSRNF GIDDPEMDGV LRSWQAQALV KEDKVVVEAI DATA SEQUENCE ERRRAYVEAN GIRPAMLSCD EAAVRVSREI EKLEQLEAAR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.261 177.584 -0.538 0.000 1.274 2 A CA 0.000 51.776 52.037 -0.435 0.000 0.836 2 A CB 0.000 18.630 19.000 -0.617 0.000 0.831 3 T N 0.103 114.350 114.554 -0.513 0.000 2.733 3 T HA 0.747 4.407 4.350 -1.151 0.000 0.294 3 T C -0.618 173.803 174.700 -0.464 0.000 0.956 3 T CA -0.186 61.698 62.100 -0.361 0.000 0.987 3 T CB -0.245 68.534 68.868 -0.147 0.000 0.920 3 T HN 0.471 nan 8.240 nan 0.000 0.470 4 F N 1.272 121.238 119.950 0.026 0.000 2.577 4 F HA 0.541 4.378 4.527 -1.150 0.000 0.318 4 F C -0.117 175.707 175.800 0.040 0.000 1.065 4 F CA -1.836 56.175 58.000 0.018 0.000 0.929 4 F CB 1.868 40.808 39.000 -0.100 0.000 1.237 4 F HN 0.309 nan 8.300 nan 0.000 0.468 5 V N 3.803 123.898 119.914 0.303 0.000 2.338 5 V HA 0.229 3.659 4.120 -1.151 0.000 0.255 5 V C 0.994 177.179 176.094 0.151 0.000 1.082 5 V CA -0.136 62.288 62.300 0.206 0.000 0.951 5 V CB 0.203 32.163 31.823 0.228 0.000 1.102 5 V HN 0.714 nan 8.190 nan 0.000 0.489 6 R N 2.368 122.889 120.500 0.035 0.000 2.161 6 R HA 0.090 3.739 4.340 -1.151 0.000 0.213 6 R C 0.381 176.461 176.300 -0.366 0.000 1.055 6 R CA 0.282 56.331 56.100 -0.084 0.000 0.996 6 R CB 0.110 30.382 30.300 -0.046 0.000 0.901 6 R HN 0.529 nan 8.270 nan 0.000 0.456 7 N N 1.438 119.927 118.700 -0.352 0.000 3.124 7 N HA 0.243 4.292 4.740 -1.151 0.000 0.284 7 N C -0.991 173.957 175.510 -0.938 0.000 1.209 7 N CA 0.210 52.867 53.050 -0.656 0.000 1.149 7 N CB 1.167 39.635 38.487 -0.031 0.000 1.434 7 N HN 0.207 nan 8.380 nan 0.000 0.529 8 A N 0.377 122.313 122.820 -1.474 0.000 2.586 8 A HA 0.515 4.144 4.320 -1.151 0.000 0.291 8 A C -1.797 175.325 177.584 -0.771 0.000 1.062 8 A CA -0.868 50.636 52.037 -0.888 0.000 0.666 8 A CB 0.698 19.447 19.000 -0.419 0.000 1.281 8 A HN 0.322 nan 8.150 nan 0.000 0.421 9 W N 0.162 121.344 121.300 -0.196 0.000 2.365 9 W HA 0.647 4.615 4.660 -1.153 0.000 0.316 9 W C -0.711 175.810 176.519 0.003 0.000 1.164 9 W CA 0.532 57.943 57.345 0.110 0.000 1.204 9 W CB 0.863 30.403 29.460 0.134 0.000 1.213 9 W HN 0.577 nan 8.180 nan 0.000 0.539 10 Y N 1.055 121.683 120.300 0.547 0.000 2.499 10 Y HA 0.450 4.307 4.550 -1.155 0.000 0.347 10 Y C -0.002 175.959 175.900 0.101 0.000 0.987 10 Y CA -1.462 56.825 58.100 0.311 0.000 1.044 10 Y CB 1.262 39.762 38.460 0.066 0.000 1.245 10 Y HN -0.071 nan 8.280 nan 0.000 0.461 11 V N 3.065 122.841 119.914 -0.231 0.000 2.479 11 V HA 0.162 3.591 4.120 -1.151 0.000 0.281 11 V C 0.637 176.454 176.094 -0.460 0.000 1.031 11 V CA 0.661 62.518 62.300 -0.739 0.000 1.038 11 V CB 0.629 31.702 31.823 -1.250 0.000 0.981 11 V HN 1.059 nan 8.190 nan 0.000 0.478 12 A N 4.193 126.766 122.820 -0.411 0.000 2.140 12 A HA 0.785 4.414 4.320 -1.151 0.000 0.209 12 A C 0.882 178.302 177.584 -0.273 0.000 1.181 12 A CA 0.776 52.670 52.037 -0.239 0.000 0.824 12 A CB 0.257 19.167 19.000 -0.150 0.000 0.879 12 A HN 1.251 nan 8.150 nan 0.000 0.480 13 A N -1.185 121.324 122.820 -0.520 0.000 2.597 13 A HA 0.593 4.223 4.320 -1.151 0.000 0.292 13 A C -1.278 176.035 177.584 -0.451 0.000 1.057 13 A CA -0.599 51.243 52.037 -0.326 0.000 0.674 13 A CB 0.171 19.054 19.000 -0.195 0.000 1.278 13 A HN 0.227 nan 8.150 nan 0.000 0.416 14 L N 1.548 122.650 121.223 -0.202 0.000 2.350 14 L HA 0.374 4.024 4.340 -1.151 0.000 0.275 14 L C -1.275 175.508 176.870 -0.145 0.000 1.099 14 L CA -1.990 52.738 54.840 -0.188 0.000 0.808 14 L CB 1.281 43.294 42.059 -0.076 0.000 1.149 14 L HN 0.564 nan 8.230 nan 0.000 0.442 15 P HA -0.214 nan 4.420 nan 0.000 0.216 15 P C 0.972 178.231 177.300 -0.069 0.000 1.150 15 P CA 1.257 64.299 63.100 -0.097 0.000 0.837 15 P CB 0.003 31.654 31.700 -0.080 0.000 0.786 16 E N 0.740 120.903 120.200 -0.062 0.000 2.409 16 E HA -0.176 3.484 4.350 -1.151 0.000 0.198 16 E C 1.292 177.864 176.600 -0.046 0.000 1.024 16 E CA 0.904 57.277 56.400 -0.045 0.000 0.861 16 E CB -0.729 28.948 29.700 -0.038 0.000 0.788 16 E HN 0.398 nan 8.360 nan 0.000 0.521 17 E N 0.545 120.708 120.200 -0.062 0.000 2.358 17 E HA 0.125 3.784 4.350 -1.151 0.000 0.195 17 E C 0.549 177.114 176.600 -0.057 0.000 1.010 17 E CA 0.151 56.509 56.400 -0.071 0.000 0.856 17 E CB 0.261 29.899 29.700 -0.104 0.000 0.795 17 E HN 0.265 nan 8.360 nan 0.000 0.504 18 L N 0.350 121.546 121.223 -0.046 0.000 2.334 18 L HA 0.383 4.032 4.340 -1.151 0.000 0.270 18 L C 0.302 177.171 176.870 -0.003 0.000 1.018 18 L CA -0.582 54.244 54.840 -0.024 0.000 0.811 18 L CB 1.690 43.729 42.059 -0.033 0.000 1.271 18 L HN 0.003 nan 8.230 nan 0.000 0.443 19 S N -0.678 115.038 115.700 0.028 0.000 2.755 19 S HA 0.226 4.006 4.470 -1.151 0.000 0.286 19 S C 0.137 174.785 174.600 0.081 0.000 1.207 19 S CA -0.835 57.387 58.200 0.036 0.000 0.892 19 S CB 1.237 64.448 63.200 0.018 0.000 1.240 19 S HN 0.616 nan 8.310 nan 0.000 0.525 20 E N 0.436 120.676 120.200 0.066 0.000 2.418 20 E HA 0.030 3.689 4.350 -1.151 0.000 0.197 20 E C 0.258 176.886 176.600 0.046 0.000 1.026 20 E CA 0.411 56.862 56.400 0.083 0.000 0.862 20 E CB 0.025 29.754 29.700 0.049 0.000 0.799 20 E HN 0.340 nan 8.360 nan 0.000 0.518 21 K N 2.374 122.793 120.400 0.031 0.000 2.285 21 K HA 0.163 3.792 4.320 -1.151 0.000 0.286 21 K C -2.601 174.013 176.600 0.024 0.000 1.072 21 K CA -2.233 54.057 56.287 0.007 0.000 0.913 21 K CB 0.794 33.294 32.500 -0.001 0.000 1.067 21 K HN -0.247 nan 8.250 nan 0.000 0.479 22 P HA -0.038 nan 4.420 nan 0.000 0.269 22 P C -1.063 176.251 177.300 0.023 0.000 1.209 22 P CA -0.439 62.688 63.100 0.044 0.000 0.776 22 P CB 0.477 32.169 31.700 -0.013 0.000 0.876 23 L N 2.554 123.796 121.223 0.031 0.000 2.287 23 L HA 0.642 4.291 4.340 -1.151 0.000 0.287 23 L C 0.160 177.021 176.870 -0.015 0.000 1.022 23 L CA -0.170 54.661 54.840 -0.015 0.000 0.814 23 L CB 0.728 42.760 42.059 -0.045 0.000 1.217 23 L HN 0.430 nan 8.230 nan 0.000 0.420 24 G N 4.978 113.761 108.800 -0.027 0.000 2.320 24 G HA2 0.557 3.826 3.960 -1.151 0.000 0.300 24 G HA3 0.557 3.826 3.960 -1.151 0.000 0.300 24 G C -0.816 174.056 174.900 -0.047 0.000 1.126 24 G CA -0.510 44.575 45.100 -0.026 0.000 0.896 24 G HN 0.776 nan 8.290 nan 0.000 0.436 25 R N 1.400 121.865 120.500 -0.058 0.000 2.651 25 R HA 0.496 4.146 4.340 -1.151 0.000 0.278 25 R C -1.036 175.237 176.300 -0.045 0.000 1.010 25 R CA -0.549 55.512 56.100 -0.065 0.000 0.896 25 R CB 1.755 31.954 30.300 -0.168 0.000 1.211 25 R HN 0.433 nan 8.270 nan 0.000 0.456 26 T N 5.466 120.043 114.554 0.038 0.000 2.767 26 T HA 0.444 4.104 4.350 -1.151 0.000 0.284 26 T C -0.141 174.585 174.700 0.043 0.000 0.973 26 T CA -0.486 61.620 62.100 0.010 0.000 0.996 26 T CB 0.392 69.273 68.868 0.022 0.000 0.927 26 T HN 0.502 nan 8.240 nan 0.000 0.456 27 I N 0.703 121.196 120.570 -0.129 0.000 2.545 27 I HA 0.567 4.046 4.170 -1.151 0.000 0.292 27 I C -0.533 175.320 176.117 -0.440 0.000 1.040 27 I CA -1.469 59.689 61.300 -0.236 0.000 1.068 27 I CB 1.348 39.199 38.000 -0.249 0.000 1.251 27 I HN 0.428 nan 8.210 nan 0.000 0.424 28 L N 5.254 126.026 121.223 -0.753 0.000 3.739 28 L HA -0.248 3.401 4.340 -1.151 0.000 0.442 28 L C 0.313 176.921 176.870 -0.436 0.000 1.241 28 L CA 1.092 55.257 54.840 -1.125 0.000 0.819 28 L CB -2.147 39.395 42.059 -0.862 0.000 1.679 28 L HN 0.928 nan 8.230 nan 0.000 0.889 29 D N -1.646 118.608 120.400 -0.243 0.000 2.983 29 D HA -0.173 3.777 4.640 -1.151 0.000 0.225 29 D C 0.327 176.606 176.300 -0.035 0.000 1.174 29 D CA 1.656 55.650 54.000 -0.010 0.000 0.831 29 D CB -0.658 40.248 40.800 0.176 0.000 1.104 29 D HN 0.621 nan 8.370 nan 0.000 0.421 30 T N 1.442 115.931 114.554 -0.108 0.000 2.833 30 T HA 0.415 4.074 4.350 -1.151 0.000 0.297 30 T C -2.449 172.179 174.700 -0.119 0.000 1.015 30 T CA -1.189 60.851 62.100 -0.099 0.000 0.963 30 T CB 2.777 71.556 68.868 -0.149 0.000 0.955 30 T HN -0.100 nan 8.240 nan 0.000 0.449 31 P HA 0.369 nan 4.420 nan 0.000 0.282 31 P C -0.881 176.380 177.300 -0.065 0.000 1.262 31 P CA -0.427 62.641 63.100 -0.053 0.000 0.773 31 P CB 0.847 32.535 31.700 -0.019 0.000 0.879 32 L N 2.563 123.732 121.223 -0.091 0.000 2.342 32 L HA 0.730 4.380 4.340 -1.151 0.000 0.271 32 L C 0.406 177.269 176.870 -0.011 0.000 1.008 32 L CA -1.159 53.631 54.840 -0.084 0.000 0.818 32 L CB 2.095 44.041 42.059 -0.189 0.000 1.296 32 L HN 0.313 nan 8.230 nan 0.000 0.427 33 A N 4.239 127.092 122.820 0.054 0.000 2.258 33 A HA 0.758 4.387 4.320 -1.151 0.000 0.316 33 A C -0.771 176.923 177.584 0.183 0.000 1.279 33 A CA -0.386 51.714 52.037 0.104 0.000 0.876 33 A CB 0.405 19.477 19.000 0.120 0.000 1.170 33 A HN 0.633 nan 8.150 nan 0.000 0.520 34 L N 3.768 125.080 121.223 0.148 0.000 2.333 34 L HA 0.709 4.359 4.340 -1.151 0.000 0.280 34 L C -0.708 176.288 176.870 0.211 0.000 1.004 34 L CA -0.746 54.159 54.840 0.107 0.000 0.820 34 L CB 1.172 43.229 42.059 -0.003 0.000 1.247 34 L HN 0.860 nan 8.230 nan 0.000 0.416 35 Y N 0.650 120.956 120.300 0.009 0.000 2.609 35 Y HA 0.626 4.485 4.550 -1.152 0.000 0.336 35 Y C -1.026 174.882 175.900 0.014 0.000 1.129 35 Y CA -1.372 56.733 58.100 0.009 0.000 1.040 35 Y CB 1.488 39.961 38.460 0.022 0.000 1.310 35 Y HN 0.399 nan 8.280 nan 0.000 0.460 36 R N 2.571 123.124 120.500 0.088 0.000 2.255 36 R HA 0.320 3.970 4.340 -1.151 0.000 0.326 36 R C -0.764 175.601 176.300 0.108 0.000 0.986 36 R CA -0.452 55.654 56.100 0.009 0.000 0.847 36 R CB 1.035 31.343 30.300 0.014 0.000 1.111 36 R HN 0.917 nan 8.270 nan 0.000 0.452 37 Q N 4.220 124.049 119.800 0.048 0.000 2.524 37 Q HA 0.018 3.667 4.340 -1.151 0.000 0.246 37 Q C -1.609 174.430 176.000 0.065 0.000 1.063 37 Q CA -1.367 54.506 55.803 0.117 0.000 0.945 37 Q CB 0.445 29.226 28.738 0.071 0.000 1.292 37 Q HN 0.436 nan 8.270 nan 0.000 0.518 38 P HA -0.206 nan 4.420 nan 0.000 0.217 38 P C 0.266 177.572 177.300 0.010 0.000 1.148 38 P CA 1.551 64.662 63.100 0.018 0.000 0.828 38 P CB 0.048 31.744 31.700 -0.006 0.000 0.783 39 D N -2.243 118.163 120.400 0.010 0.000 2.336 39 D HA 0.085 4.034 4.640 -1.151 0.000 0.229 39 D C 1.394 177.696 176.300 0.003 0.000 1.061 39 D CA 0.592 54.595 54.000 0.005 0.000 0.875 39 D CB -0.866 39.938 40.800 0.007 0.000 0.904 39 D HN 0.248 nan 8.370 nan 0.000 0.525 40 G N -0.709 108.093 108.800 0.003 0.000 2.195 40 G HA2 -0.254 3.016 3.960 -1.151 0.000 0.246 40 G HA3 -0.254 3.016 3.960 -1.151 0.000 0.246 40 G C 0.147 175.038 174.900 -0.014 0.000 0.984 40 G CA 0.116 45.214 45.100 -0.003 0.000 0.633 40 G HN 0.380 nan 8.290 nan 0.000 0.525 41 V N 1.862 121.765 119.914 -0.018 0.000 2.488 41 V HA 0.473 3.903 4.120 -1.151 0.000 0.277 41 V C 1.160 177.207 176.094 -0.077 0.000 1.046 41 V CA -0.581 61.700 62.300 -0.032 0.000 0.986 41 V CB 1.647 33.459 31.823 -0.019 0.000 0.989 41 V HN 0.256 nan 8.190 nan 0.000 0.475 42 V N 4.872 124.737 119.914 -0.082 0.000 2.555 42 V HA 0.540 3.969 4.120 -1.151 0.000 0.286 42 V C 0.657 176.639 176.094 -0.186 0.000 1.044 42 V CA 0.101 62.316 62.300 -0.141 0.000 1.026 42 V CB 1.114 32.886 31.823 -0.086 0.000 0.981 42 V HN 1.043 nan 8.190 nan 0.000 0.480 43 A N 4.321 126.901 122.820 -0.400 0.000 2.337 43 A HA 0.947 4.576 4.320 -1.151 0.000 0.331 43 A C -0.180 177.266 177.584 -0.230 0.000 1.137 43 A CA -0.355 51.467 52.037 -0.358 0.000 0.807 43 A CB 1.680 20.324 19.000 -0.592 0.000 1.250 43 A HN 1.364 nan 8.150 nan 0.000 0.468 44 A N 1.940 124.761 122.820 0.002 0.000 2.411 44 A HA 0.641 4.271 4.320 -1.151 0.000 0.285 44 A C -0.954 176.801 177.584 0.285 0.000 1.129 44 A CA -0.263 51.848 52.037 0.124 0.000 0.736 44 A CB 0.351 19.429 19.000 0.129 0.000 1.186 44 A HN 0.741 nan 8.150 nan 0.000 0.445 45 L N 2.247 123.633 121.223 0.271 0.000 2.334 45 L HA 0.488 4.138 4.340 -1.151 0.000 0.273 45 L C -0.145 176.898 176.870 0.288 0.000 1.013 45 L CA -1.237 53.766 54.840 0.271 0.000 0.816 45 L CB 1.729 43.895 42.059 0.179 0.000 1.278 45 L HN 0.695 nan 8.230 nan 0.000 0.431 46 L N 2.015 123.454 121.223 0.360 0.000 2.601 46 L HA -0.061 3.588 4.340 -1.151 0.000 0.277 46 L C 0.524 177.455 176.870 0.102 0.000 1.219 46 L CA 0.609 55.620 54.840 0.285 0.000 0.915 46 L CB -0.004 42.196 42.059 0.235 0.000 1.160 46 L HN 0.515 nan 8.230 nan 0.000 0.494 47 D N 5.891 126.332 120.400 0.069 0.000 3.038 47 D HA 0.215 4.164 4.640 -1.151 0.000 0.243 47 D C -0.626 175.698 176.300 0.039 0.000 1.245 47 D CA 0.316 54.339 54.000 0.038 0.000 0.871 47 D CB -0.565 40.249 40.800 0.023 0.000 1.089 47 D HN 0.445 nan 8.370 nan 0.000 0.464 48 I N 0.930 121.525 120.570 0.042 0.000 2.563 48 I HA 0.089 3.568 4.170 -1.151 0.000 0.281 48 I C -0.307 175.880 176.117 0.117 0.000 1.110 48 I CA -0.954 60.400 61.300 0.089 0.000 1.073 48 I CB 1.560 39.582 38.000 0.038 0.000 1.215 48 I HN 0.010 nan 8.210 nan 0.000 0.460 49 C N 8.055 127.456 119.300 0.168 0.000 2.634 49 C HA 0.159 3.928 4.460 -1.151 0.000 0.418 49 C C -0.823 174.338 174.990 0.285 0.000 1.373 49 C CA -0.742 58.376 59.018 0.167 0.000 1.756 49 C CB 0.427 28.330 27.740 0.271 0.000 2.589 49 C HN 0.596 nan 8.230 nan 0.000 0.602 50 P HA -0.111 nan 4.420 nan 0.000 0.225 50 P C 1.250 178.691 177.300 0.235 0.000 1.148 50 P CA 1.327 64.595 63.100 0.279 0.000 0.779 50 P CB -0.256 31.585 31.700 0.236 0.000 0.780 51 H N 0.215 119.342 119.070 0.094 0.000 2.290 51 H HA 0.119 3.984 4.556 -1.151 0.000 0.306 51 H C 0.957 176.112 175.328 -0.288 0.000 1.049 51 H CA 1.164 57.176 56.048 -0.061 0.000 1.288 51 H CB 0.316 30.067 29.762 -0.018 0.000 1.406 51 H HN -0.103 nan 8.280 nan 0.000 0.515 52 R N -0.912 119.310 120.500 -0.462 0.000 2.590 52 R HA 0.071 3.721 4.340 -1.151 0.000 0.410 52 R C -0.830 175.293 176.300 -0.295 0.000 1.010 52 R CA -0.004 55.674 56.100 -0.703 0.000 1.155 52 R CB 0.944 30.882 30.300 -0.604 0.000 1.455 52 R HN 0.307 nan 8.270 nan 0.000 0.567 53 F N -1.514 118.500 119.950 0.106 0.000 2.681 53 F HA -0.223 3.614 4.527 -1.151 0.000 0.299 53 F C 0.507 176.371 175.800 0.106 0.000 0.676 53 F CA -0.114 57.940 58.000 0.091 0.000 1.496 53 F CB -2.317 36.718 39.000 0.058 0.000 1.827 53 F HN 0.102 nan 8.300 nan 0.000 0.328 54 A N 1.238 124.243 122.820 0.308 0.000 2.425 54 A HA 0.532 4.162 4.320 -1.151 0.000 0.242 54 A C -1.763 175.908 177.584 0.146 0.000 1.077 54 A CA -0.809 51.353 52.037 0.208 0.000 0.781 54 A CB -0.170 18.976 19.000 0.243 0.000 1.020 54 A HN 0.034 nan 8.150 nan 0.000 0.494 55 P HA 0.115 nan 4.420 nan 0.000 0.269 55 P C 0.667 177.999 177.300 0.052 0.000 1.252 55 P CA 0.076 63.207 63.100 0.052 0.000 0.780 55 P CB 0.397 32.109 31.700 0.021 0.000 0.829 56 L N 2.776 124.028 121.223 0.048 0.000 2.127 56 L HA -0.217 3.432 4.340 -1.151 0.000 0.211 56 L C 2.482 179.359 176.870 0.012 0.000 1.089 56 L CA 2.107 56.969 54.840 0.038 0.000 0.757 56 L CB -1.018 41.035 42.059 -0.009 0.000 0.899 56 L HN 0.382 nan 8.230 nan 0.000 0.434 57 S N -1.539 114.168 115.700 0.010 0.000 2.469 57 S HA -0.157 3.622 4.470 -1.151 0.000 0.238 57 S C 1.252 175.845 174.600 -0.011 0.000 0.998 57 S CA 1.097 59.297 58.200 -0.001 0.000 0.957 57 S CB -0.290 62.914 63.200 0.007 0.000 0.764 57 S HN 0.385 nan 8.310 nan 0.000 0.514 58 D N 1.613 122.010 120.400 -0.005 0.000 2.339 58 D HA 0.290 4.239 4.640 -1.151 0.000 0.217 58 D C 0.978 177.273 176.300 -0.008 0.000 1.050 58 D CA 0.303 54.297 54.000 -0.011 0.000 0.856 58 D CB 0.127 40.918 40.800 -0.015 0.000 0.922 58 D HN 0.537 nan 8.370 nan 0.000 0.518 59 G N 0.553 109.350 108.800 -0.005 0.000 2.535 59 G HA2 0.599 3.868 3.960 -1.151 0.000 0.303 59 G HA3 0.599 3.868 3.960 -1.151 0.000 0.303 59 G C 0.120 175.001 174.900 -0.031 0.000 1.237 59 G CA -0.570 44.531 45.100 0.001 0.000 0.986 59 G HN 0.177 nan 8.290 nan 0.000 0.494 60 I N -2.699 117.857 120.570 -0.024 0.000 2.957 60 I HA 0.593 4.072 4.170 -1.151 0.000 0.310 60 I C -0.511 175.575 176.117 -0.052 0.000 1.063 60 I CA -1.321 59.954 61.300 -0.042 0.000 1.033 60 I CB 2.049 40.036 38.000 -0.020 0.000 1.230 60 I HN 0.207 nan 8.210 nan 0.000 0.447 61 L N 3.442 124.627 121.223 -0.064 0.000 2.367 61 L HA 0.401 4.050 4.340 -1.151 0.000 0.275 61 L C -0.586 176.271 176.870 -0.021 0.000 1.129 61 L CA -0.608 54.202 54.840 -0.051 0.000 0.839 61 L CB 1.269 43.300 42.059 -0.046 0.000 1.133 61 L HN 0.396 nan 8.230 nan 0.000 0.453 62 V N 3.765 123.680 119.914 0.000 0.000 2.409 62 V HA 0.268 3.697 4.120 -1.151 0.000 0.290 62 V C -0.036 176.046 176.094 -0.019 0.000 1.017 62 V CA -0.635 61.663 62.300 -0.002 0.000 0.841 62 V CB 1.178 33.011 31.823 0.016 0.000 1.003 62 V HN 0.900 nan 8.190 nan 0.000 0.426 63 N N 3.940 122.595 118.700 -0.075 0.000 2.754 63 N HA -0.198 3.851 4.740 -1.151 0.000 0.248 63 N C 1.190 176.457 175.510 -0.404 0.000 1.093 63 N CA 1.542 54.494 53.050 -0.162 0.000 0.699 63 N CB -1.140 37.301 38.487 -0.077 0.000 1.016 63 N HN 1.535 nan 8.380 nan 0.000 0.552 64 G N -1.386 107.267 108.800 -0.245 0.000 2.168 64 G HA2 -0.340 2.929 3.960 -1.151 0.000 0.263 64 G HA3 -0.340 2.929 3.960 -1.151 0.000 0.263 64 G C -0.191 174.601 174.900 -0.180 0.000 0.977 64 G CA 0.897 45.868 45.100 -0.215 0.000 0.659 64 G HN 0.791 nan 8.290 nan 0.000 0.533 65 H N -1.157 117.953 119.070 0.067 0.000 2.466 65 H HA 0.559 4.424 4.556 -1.151 0.000 0.338 65 H C 0.008 175.359 175.328 0.038 0.000 1.091 65 H CA -1.198 54.903 56.048 0.089 0.000 1.207 65 H CB 1.911 31.710 29.762 0.062 0.000 1.466 65 H HN 0.164 nan 8.280 nan 0.000 0.493 66 L N 3.025 124.339 121.223 0.151 0.000 2.477 66 L HA 0.055 3.704 4.340 -1.151 0.000 0.272 66 L C 0.059 177.033 176.870 0.174 0.000 1.157 66 L CA 0.306 55.142 54.840 -0.008 0.000 0.889 66 L CB 0.458 42.409 42.059 -0.180 0.000 1.158 66 L HN 0.667 nan 8.230 nan 0.000 0.473 67 Q N 5.189 125.054 119.800 0.109 0.000 2.278 67 Q HA 0.201 3.850 4.340 -1.151 0.000 0.257 67 Q C -0.650 175.456 176.000 0.177 0.000 0.928 67 Q CA -0.669 55.221 55.803 0.144 0.000 0.932 67 Q CB 1.120 29.909 28.738 0.086 0.000 1.221 67 Q HN 0.878 nan 8.270 nan 0.000 0.434 68 C N 7.043 126.511 119.300 0.280 0.000 2.596 68 C HA 0.154 3.924 4.460 -1.151 0.000 0.414 68 C C -1.066 174.040 174.990 0.193 0.000 1.396 68 C CA -1.256 57.926 59.018 0.273 0.000 1.698 68 C CB 0.141 28.118 27.740 0.395 0.000 2.572 68 C HN 0.763 nan 8.230 nan 0.000 0.604 69 P HA -0.054 nan 4.420 nan 0.000 0.237 69 P C 0.891 178.259 177.300 0.115 0.000 1.178 69 P CA 1.331 64.486 63.100 0.092 0.000 0.766 69 P CB -0.097 31.624 31.700 0.035 0.000 0.876 70 Y N 0.487 120.776 120.300 -0.019 0.000 2.190 70 Y HA -0.048 3.812 4.550 -1.151 0.000 0.290 70 Y C 1.377 177.054 175.900 -0.371 0.000 1.115 70 Y CA 0.891 58.855 58.100 -0.227 0.000 1.107 70 Y CB 0.263 38.593 38.460 -0.216 0.000 1.033 70 Y HN 0.022 nan 8.280 nan 0.000 0.502 71 H N -1.584 117.649 119.070 0.271 0.000 2.916 71 H HA 0.310 4.175 4.556 -1.151 0.000 0.262 71 H C 0.846 176.329 175.328 0.258 0.000 1.178 71 H CA 0.384 56.551 56.048 0.198 0.000 1.090 71 H CB 1.133 30.894 29.762 -0.003 0.000 1.657 71 H HN 0.474 nan 8.280 nan 0.000 0.601 72 G N 1.113 110.074 108.800 0.268 0.000 2.136 72 G HA2 -0.288 2.982 3.960 -1.151 0.000 0.242 72 G HA3 -0.288 2.982 3.960 -1.151 0.000 0.242 72 G C 0.112 175.074 174.900 0.104 0.000 0.989 72 G CA -0.118 45.082 45.100 0.167 0.000 0.682 72 G HN 0.295 nan 8.290 nan 0.000 0.522 73 L N 0.215 121.497 121.223 0.098 0.000 2.514 73 L HA 0.283 3.932 4.340 -1.151 0.000 0.280 73 L C 0.796 177.530 176.870 -0.227 0.000 1.223 73 L CA 0.664 55.434 54.840 -0.117 0.000 0.864 73 L CB 0.313 42.295 42.059 -0.128 0.000 1.118 73 L HN 0.306 nan 8.230 nan 0.000 0.494 74 E N 2.461 122.411 120.200 -0.417 0.000 2.212 74 E HA 0.568 4.227 4.350 -1.151 0.000 0.268 74 E C -1.454 174.762 176.600 -0.641 0.000 0.902 74 E CA -0.548 55.668 56.400 -0.305 0.000 0.779 74 E CB 1.952 31.619 29.700 -0.055 0.000 1.172 74 E HN 0.211 nan 8.360 nan 0.000 0.409 75 F N 1.342 121.338 119.950 0.076 0.000 2.563 75 F HA 0.244 4.080 4.527 -1.150 0.000 0.316 75 F C 0.276 176.158 175.800 0.135 0.000 1.076 75 F CA -1.083 56.963 58.000 0.077 0.000 0.921 75 F CB 1.380 40.449 39.000 0.115 0.000 1.209 75 F HN 0.398 nan 8.300 nan 0.000 0.462 76 D N 0.251 120.810 120.400 0.265 0.000 2.529 76 D HA 0.328 4.277 4.640 -1.151 0.000 0.273 76 D C 1.262 177.748 176.300 0.311 0.000 1.197 76 D CA -0.632 53.557 54.000 0.315 0.000 1.070 76 D CB 0.549 41.471 40.800 0.203 0.000 1.134 76 D HN 0.588 nan 8.370 nan 0.000 0.590 77 G N -1.657 107.292 108.800 0.248 0.000 2.598 77 G HA2 0.045 3.314 3.960 -1.151 0.000 0.215 77 G HA3 0.045 3.314 3.960 -1.151 0.000 0.215 77 G C 1.175 176.145 174.900 0.118 0.000 1.131 77 G CA 0.354 45.547 45.100 0.155 0.000 0.785 77 G HN 0.622 nan 8.290 nan 0.000 0.539 78 G N -0.723 108.149 108.800 0.120 0.000 3.141 78 G HA2 0.386 3.655 3.960 -1.151 0.000 0.218 78 G HA3 0.386 3.655 3.960 -1.151 0.000 0.218 78 G C 1.226 176.183 174.900 0.096 0.000 1.170 78 G CA 0.366 45.518 45.100 0.087 0.000 0.769 78 G HN 1.228 nan 8.290 nan 0.000 0.546 79 G N -0.669 108.222 108.800 0.152 0.000 2.179 79 G HA2 -0.305 2.964 3.960 -1.151 0.000 0.260 79 G HA3 -0.305 2.964 3.960 -1.151 0.000 0.260 79 G C 0.367 175.417 174.900 0.251 0.000 0.977 79 G CA 0.422 45.626 45.100 0.174 0.000 0.641 79 G HN 0.771 nan 8.290 nan 0.000 0.533 80 Q N 0.192 120.106 119.800 0.190 0.000 2.311 80 Q HA 0.390 4.039 4.340 -1.151 0.000 0.272 80 Q C 0.811 176.899 176.000 0.147 0.000 1.012 80 Q CA -0.192 55.695 55.803 0.141 0.000 0.891 80 Q CB 0.451 29.227 28.738 0.063 0.000 1.201 80 Q HN 0.555 nan 8.270 nan 0.000 0.391 81 C N 5.369 124.723 119.300 0.091 0.000 2.627 81 C HA 0.255 4.024 4.460 -1.151 0.000 0.404 81 C C 1.359 176.245 174.990 -0.175 0.000 1.340 81 C CA -0.083 58.830 59.018 -0.175 0.000 1.758 81 C CB -0.982 26.656 27.740 -0.170 0.000 2.501 81 C HN 0.801 nan 8.230 nan 0.000 0.588 82 V N 2.615 122.377 119.914 -0.252 0.000 3.605 82 V HA 0.376 3.805 4.120 -1.151 0.000 0.284 82 V C 0.146 176.173 176.094 -0.113 0.000 1.386 82 V CA 0.487 62.663 62.300 -0.207 0.000 1.053 82 V CB -1.005 30.599 31.823 -0.365 0.000 0.857 82 V HN 0.940 nan 8.190 nan 0.000 0.436 83 H N 1.242 120.156 119.070 -0.261 0.000 3.042 83 H HA 0.635 4.500 4.556 -1.151 0.000 0.345 83 H C -1.444 173.763 175.328 -0.202 0.000 1.052 83 H CA -0.377 55.556 56.048 -0.192 0.000 1.311 83 H CB 1.578 31.249 29.762 -0.151 0.000 1.810 83 H HN 0.261 nan 8.280 nan 0.000 0.505 84 N N 5.595 123.893 118.700 -0.669 0.000 2.524 84 N HA 0.309 4.359 4.740 -1.151 0.000 0.261 84 N C -2.318 172.759 175.510 -0.722 0.000 0.998 84 N CA -2.474 50.257 53.050 -0.533 0.000 0.915 84 N CB 2.039 40.356 38.487 -0.284 0.000 1.187 84 N HN 0.372 nan 8.380 nan 0.000 0.507 85 P HA -0.024 nan 4.420 nan 0.000 0.234 85 P C -0.580 176.381 177.300 -0.565 0.000 1.167 85 P CA 1.032 63.765 63.100 -0.612 0.000 0.763 85 P CB -0.059 31.297 31.700 -0.573 0.000 0.835 86 H N -0.513 118.446 119.070 -0.185 0.000 2.459 86 H HA 0.434 4.299 4.556 -1.151 0.000 0.332 86 H C 1.480 176.736 175.328 -0.120 0.000 1.094 86 H CA 0.196 56.163 56.048 -0.135 0.000 1.224 86 H CB 1.172 30.838 29.762 -0.161 0.000 1.449 86 H HN 0.097 nan 8.280 nan 0.000 0.484 87 G N 3.710 112.521 108.800 0.018 0.000 2.556 87 G HA2 -0.420 2.849 3.960 -1.151 0.000 0.283 87 G HA3 -0.420 2.849 3.960 -1.151 0.000 0.283 87 G C 1.014 175.894 174.900 -0.034 0.000 1.177 87 G CA 0.585 45.680 45.100 -0.008 0.000 0.978 87 G HN 0.711 nan 8.290 nan 0.000 0.554 88 N N 2.203 120.880 118.700 -0.037 0.000 2.521 88 N HA 0.355 4.405 4.740 -1.151 0.000 0.188 88 N C 1.820 177.292 175.510 -0.062 0.000 1.146 88 N CA 1.674 54.700 53.050 -0.041 0.000 0.893 88 N CB -0.273 38.193 38.487 -0.034 0.000 0.975 88 N HN 2.432 nan 8.380 nan 0.000 0.451 89 G N -1.205 107.541 108.800 -0.090 0.000 2.143 89 G HA2 -0.211 3.058 3.960 -1.151 0.000 0.248 89 G HA3 -0.211 3.058 3.960 -1.151 0.000 0.248 89 G C 0.233 175.058 174.900 -0.125 0.000 0.991 89 G CA 0.185 45.197 45.100 -0.147 0.000 0.689 89 G HN 0.834 nan 8.290 nan 0.000 0.522 90 A N -0.147 122.620 122.820 -0.087 0.000 2.462 90 A HA 0.645 4.275 4.320 -1.151 0.000 0.243 90 A C 0.911 178.449 177.584 -0.078 0.000 1.076 90 A CA 0.380 52.376 52.037 -0.069 0.000 0.773 90 A CB 0.221 19.192 19.000 -0.050 0.000 1.010 90 A HN 0.555 nan 8.150 nan 0.000 0.493 91 R N 2.656 123.117 120.500 -0.064 0.000 2.564 91 R HA 0.273 3.922 4.340 -1.151 0.000 0.282 91 R C -2.501 173.781 176.300 -0.031 0.000 1.573 91 R CA -1.252 54.811 56.100 -0.061 0.000 1.588 91 R CB 0.725 30.980 30.300 -0.076 0.000 1.154 91 R HN 0.661 nan 8.270 nan 0.000 0.606 92 P HA 0.130 nan 4.420 nan 0.000 0.274 92 P C 0.383 177.690 177.300 0.012 0.000 1.256 92 P CA -0.293 62.804 63.100 -0.004 0.000 0.795 92 P CB 0.961 32.658 31.700 -0.004 0.000 1.038 93 A N 0.780 123.611 122.820 0.018 0.000 2.067 93 A HA -0.115 3.515 4.320 -1.151 0.000 0.219 93 A C 2.113 179.726 177.584 0.047 0.000 1.158 93 A CA 1.551 53.606 52.037 0.031 0.000 0.661 93 A CB -1.482 17.533 19.000 0.024 0.000 0.801 93 A HN 0.661 nan 8.150 nan 0.000 0.452 94 S N 0.003 115.730 115.700 0.045 0.000 2.465 94 S HA -0.070 3.709 4.470 -1.151 0.000 0.241 94 S C 1.524 176.179 174.600 0.092 0.000 1.000 94 S CA 1.356 59.592 58.200 0.061 0.000 0.964 94 S CB -0.576 62.654 63.200 0.049 0.000 0.763 94 S HN 0.499 nan 8.310 nan 0.000 0.512 95 L N 0.710 121.989 121.223 0.093 0.000 2.509 95 L HA 0.190 3.839 4.340 -1.151 0.000 0.222 95 L C 0.187 177.212 176.870 0.259 0.000 1.123 95 L CA -0.208 54.721 54.840 0.149 0.000 0.856 95 L CB -0.570 41.533 42.059 0.074 0.000 0.985 95 L HN 0.219 nan 8.230 nan 0.000 0.456 96 N N 0.732 119.545 118.700 0.188 0.000 2.492 96 N HA 0.084 4.133 4.740 -1.151 0.000 0.260 96 N C -0.364 175.252 175.510 0.176 0.000 1.215 96 N CA 0.143 53.324 53.050 0.218 0.000 0.923 96 N CB 2.053 40.613 38.487 0.123 0.000 1.092 96 N HN -0.191 nan 8.380 nan 0.000 0.448 97 V N 1.855 121.853 119.914 0.139 0.000 2.612 97 V HA 0.306 3.735 4.120 -1.151 0.000 0.301 97 V C 0.438 176.516 176.094 -0.027 0.000 1.046 97 V CA -1.004 61.280 62.300 -0.028 0.000 0.946 97 V CB 1.404 33.041 31.823 -0.310 0.000 1.003 97 V HN 0.687 nan 8.190 nan 0.000 0.459 98 R N 3.567 124.031 120.500 -0.060 0.000 2.522 98 R HA 0.277 3.927 4.340 -1.151 0.000 0.284 98 R C -0.240 175.949 176.300 -0.186 0.000 1.032 98 R CA 0.398 56.402 56.100 -0.160 0.000 1.049 98 R CB 0.507 30.669 30.300 -0.230 0.000 0.956 98 R HN 0.772 nan 8.270 nan 0.000 0.422 99 S N 3.427 118.986 115.700 -0.234 0.000 2.532 99 S HA 0.565 4.345 4.470 -1.151 0.000 0.301 99 S C -1.301 173.124 174.600 -0.291 0.000 1.083 99 S CA -0.702 57.430 58.200 -0.114 0.000 1.025 99 S CB 0.637 63.839 63.200 0.003 0.000 1.056 99 S HN 0.451 nan 8.310 nan 0.000 0.494 100 F N 3.249 123.238 119.950 0.066 0.000 2.469 100 F HA 0.467 4.305 4.527 -1.148 0.000 0.332 100 F C -2.012 173.858 175.800 0.117 0.000 1.103 100 F CA -2.072 55.983 58.000 0.092 0.000 0.979 100 F CB 1.277 40.331 39.000 0.089 0.000 1.137 100 F HN 0.375 nan 8.300 nan 0.000 0.463 101 P HA 0.095 nan 4.420 nan 0.000 0.265 101 P C -1.017 176.542 177.300 0.432 0.000 1.193 101 P CA 0.067 63.332 63.100 0.274 0.000 0.765 101 P CB 0.633 32.431 31.700 0.163 0.000 0.823 102 V N 4.401 124.533 119.914 0.364 0.000 2.656 102 V HA 0.387 3.816 4.120 -1.151 0.000 0.307 102 V C -0.159 176.087 176.094 0.254 0.000 1.051 102 V CA -0.620 61.885 62.300 0.342 0.000 0.893 102 V CB 2.480 34.406 31.823 0.172 0.000 0.999 102 V HN 0.177 nan 8.190 nan 0.000 0.426 103 V N 3.515 123.542 119.914 0.188 0.000 2.483 103 V HA 0.410 3.840 4.120 -1.151 0.000 0.297 103 V C -0.158 175.975 176.094 0.065 0.000 1.027 103 V CA -0.611 61.687 62.300 -0.003 0.000 0.855 103 V CB 1.792 33.422 31.823 -0.321 0.000 0.995 103 V HN 0.971 nan 8.190 nan 0.000 0.424 104 E N 5.579 125.797 120.200 0.031 0.000 2.089 104 E HA 0.570 4.230 4.350 -1.151 0.000 0.284 104 E C -0.317 176.303 176.600 0.033 0.000 1.023 104 E CA -0.490 55.927 56.400 0.029 0.000 0.819 104 E CB 0.728 30.424 29.700 -0.006 0.000 1.076 104 E HN 0.640 nan 8.360 nan 0.000 0.396 105 R N 3.849 124.407 120.500 0.096 0.000 2.566 105 R HA 0.150 3.799 4.340 -1.151 0.000 0.271 105 R C -1.129 175.253 176.300 0.137 0.000 1.071 105 R CA -0.365 55.785 56.100 0.084 0.000 0.915 105 R CB 0.969 31.285 30.300 0.026 0.000 1.228 105 R HN 0.519 nan 8.270 nan 0.000 0.449 106 D N 2.775 123.229 120.400 0.090 0.000 2.837 106 D HA -0.234 3.715 4.640 -1.151 0.000 0.230 106 D C 0.051 176.379 176.300 0.046 0.000 1.152 106 D CA 1.553 55.616 54.000 0.106 0.000 0.736 106 D CB -1.154 39.775 40.800 0.214 0.000 1.084 106 D HN 1.047 nan 8.370 nan 0.000 0.429 107 A N -1.362 121.459 122.820 0.003 0.000 2.822 107 A HA -0.183 3.446 4.320 -1.151 0.000 0.287 107 A C 0.161 177.667 177.584 -0.130 0.000 1.479 107 A CA 1.378 53.387 52.037 -0.048 0.000 0.779 107 A CB -1.706 17.275 19.000 -0.031 0.000 1.022 107 A HN 0.498 nan 8.150 nan 0.000 0.532 108 L N -0.601 120.522 121.223 -0.166 0.000 2.409 108 L HA 0.617 4.267 4.340 -1.151 0.000 0.262 108 L C -0.127 176.532 176.870 -0.353 0.000 0.992 108 L CA -1.119 53.480 54.840 -0.401 0.000 0.817 108 L CB 1.874 43.541 42.059 -0.654 0.000 1.350 108 L HN 0.217 nan 8.230 nan 0.000 0.411 109 I N 1.357 121.658 120.570 -0.449 0.000 2.287 109 I HA 0.178 3.658 4.170 -1.151 0.000 0.290 109 I C -0.759 175.175 176.117 -0.304 0.000 1.069 109 I CA -0.334 60.799 61.300 -0.279 0.000 1.237 109 I CB 0.242 38.111 38.000 -0.218 0.000 1.418 109 I HN 0.502 nan 8.210 nan 0.000 0.481 110 W N 7.179 128.441 121.300 -0.064 0.000 2.417 110 W HA 0.600 4.575 4.660 -1.141 0.000 0.317 110 W C 0.091 176.809 176.519 0.333 0.000 1.121 110 W CA -0.286 57.105 57.345 0.077 0.000 1.208 110 W CB 1.316 30.737 29.460 -0.065 0.000 1.253 110 W HN 0.233 nan 8.180 nan 0.000 0.533 111 I N 2.742 123.725 120.570 0.690 0.000 2.647 111 I HA 0.261 3.740 4.170 -1.151 0.000 0.295 111 I C -0.959 175.485 176.117 0.545 0.000 1.078 111 I CA -1.125 60.515 61.300 0.566 0.000 1.048 111 I CB 2.187 40.320 38.000 0.222 0.000 1.239 111 I HN 0.404 nan 8.210 nan 0.000 0.421 112 W N 8.271 129.609 121.300 0.062 0.000 2.283 112 W HA 0.389 4.358 4.660 -1.151 0.000 0.317 112 W C -2.435 174.114 176.519 0.051 0.000 1.042 112 W CA -1.850 55.336 57.345 -0.265 0.000 1.348 112 W CB 1.817 30.776 29.460 -0.835 0.000 1.216 112 W HN 0.293 nan 8.180 nan 0.000 0.404 113 P HA 0.128 nan 4.420 nan 0.000 0.261 113 P C 0.837 178.185 177.300 0.080 0.000 1.268 113 P CA 0.486 63.635 63.100 0.082 0.000 0.833 113 P CB 0.890 32.505 31.700 -0.142 0.000 1.231 114 G N -0.183 108.511 108.800 -0.177 0.000 3.022 114 G HA2 0.101 3.371 3.960 -1.151 0.000 0.157 114 G HA3 0.101 3.371 3.960 -1.151 0.000 0.157 114 G C -0.708 174.336 174.900 0.241 0.000 1.468 114 G CA -0.094 44.997 45.100 -0.014 0.000 1.058 114 G HN -0.001 nan 8.290 nan 0.000 0.581 115 D N 1.211 121.800 120.400 0.316 0.000 2.358 115 D HA 0.168 4.117 4.640 -1.151 0.000 0.258 115 D C -1.012 175.442 176.300 0.257 0.000 1.223 115 D CA -1.881 52.261 54.000 0.238 0.000 0.886 115 D CB 1.641 42.543 40.800 0.169 0.000 1.120 115 D HN -0.051 nan 8.370 nan 0.000 0.482 116 P HA -0.100 nan 4.420 nan 0.000 0.223 116 P C 1.022 178.221 177.300 -0.168 0.000 1.151 116 P CA 0.586 63.668 63.100 -0.030 0.000 0.787 116 P CB 0.165 31.843 31.700 -0.036 0.000 0.788 117 A N 0.176 122.941 122.820 -0.093 0.000 2.076 117 A HA -0.104 3.525 4.320 -1.151 0.000 0.220 117 A C 2.163 179.640 177.584 -0.178 0.000 1.160 117 A CA 1.185 53.159 52.037 -0.105 0.000 0.653 117 A CB -1.344 17.629 19.000 -0.046 0.000 0.801 117 A HN 0.213 nan 8.150 nan 0.000 0.455 118 L N -0.982 120.092 121.223 -0.250 0.000 2.640 118 L HA 0.242 3.891 4.340 -1.151 0.000 0.230 118 L C 1.118 177.461 176.870 -0.879 0.000 1.123 118 L CA -0.127 54.528 54.840 -0.310 0.000 0.900 118 L CB -0.128 41.931 42.059 -0.000 0.000 1.146 118 L HN 0.329 nan 8.230 nan 0.000 0.484 119 A N 0.915 122.963 122.820 -1.287 0.000 2.484 119 A HA 0.141 3.770 4.320 -1.151 0.000 0.268 119 A C -0.444 176.757 177.584 -0.640 0.000 1.114 119 A CA 0.162 51.094 52.037 -1.842 0.000 0.780 119 A CB -0.151 18.062 19.000 -1.312 0.000 1.061 119 A HN 0.175 nan 8.150 nan 0.000 0.505 120 D N 3.808 124.003 120.400 -0.341 0.000 2.462 120 D HA 0.435 4.385 4.640 -1.151 0.000 0.245 120 D C -2.128 174.340 176.300 0.281 0.000 1.122 120 D CA -2.045 51.969 54.000 0.022 0.000 0.864 120 D CB 1.653 42.444 40.800 -0.016 0.000 1.098 120 D HN 0.131 nan 8.370 nan 0.000 0.541 121 P HA 0.043 nan 4.420 nan 0.000 0.225 121 P C 1.315 178.491 177.300 -0.206 0.000 1.148 121 P CA 0.606 63.602 63.100 -0.173 0.000 0.779 121 P CB 0.329 31.924 31.700 -0.174 0.000 0.780 122 G N 0.023 108.776 108.800 -0.078 0.000 2.559 122 G HA2 -0.103 3.167 3.960 -1.151 0.000 0.216 122 G HA3 -0.103 3.167 3.960 -1.151 0.000 0.216 122 G C 1.361 176.217 174.900 -0.072 0.000 1.126 122 G CA 0.607 45.658 45.100 -0.082 0.000 0.778 122 G HN 0.346 nan 8.290 nan 0.000 0.543 123 A N -0.096 122.724 122.820 -0.000 0.000 2.251 123 A HA 0.462 4.091 4.320 -1.151 0.000 0.209 123 A C 0.867 178.390 177.584 -0.103 0.000 1.187 123 A CA -0.362 51.706 52.037 0.053 0.000 0.823 123 A CB -0.056 19.115 19.000 0.285 0.000 0.846 123 A HN 0.307 nan 8.150 nan 0.000 0.486 124 I N 2.011 122.332 120.570 -0.415 0.000 2.471 124 I HA 0.149 3.628 4.170 -1.151 0.000 0.286 124 I C -2.073 173.726 176.117 -0.530 0.000 1.079 124 I CA -1.825 58.989 61.300 -0.810 0.000 1.398 124 I CB 0.926 38.179 38.000 -1.244 0.000 1.403 124 I HN 0.078 nan 8.210 nan 0.000 0.530 125 P HA -0.019 nan 4.420 nan 0.000 0.268 125 P C -0.809 176.488 177.300 -0.004 0.000 1.208 125 P CA -0.156 62.867 63.100 -0.129 0.000 0.777 125 P CB 0.407 32.195 31.700 0.148 0.000 0.875 126 D N 1.316 121.667 120.400 -0.081 0.000 2.339 126 D HA 0.170 4.120 4.640 -1.151 0.000 0.241 126 D C -0.910 175.281 176.300 -0.182 0.000 1.183 126 D CA -0.077 53.874 54.000 -0.081 0.000 0.859 126 D CB -0.430 40.291 40.800 -0.130 0.000 1.067 126 D HN 0.161 nan 8.370 nan 0.000 0.484 127 F N 2.036 122.004 119.950 0.030 0.000 2.881 127 F HA 0.323 4.158 4.527 -1.152 0.000 0.343 127 F C 1.872 177.679 175.800 0.012 0.000 1.233 127 F CA -0.698 57.332 58.000 0.050 0.000 1.262 127 F CB 1.131 40.206 39.000 0.125 0.000 0.980 127 F HN 0.551 nan 8.300 nan 0.000 0.506 128 G N -0.001 108.840 108.800 0.068 0.000 2.448 128 G HA2 -0.321 2.949 3.960 -1.151 0.000 0.219 128 G HA3 -0.321 2.949 3.960 -1.151 0.000 0.219 128 G C 1.834 176.747 174.900 0.023 0.000 1.127 128 G CA 1.210 46.337 45.100 0.044 0.000 0.766 128 G HN 0.648 nan 8.290 nan 0.000 0.552 129 C N 0.180 119.448 119.300 -0.052 0.000 2.403 129 C HA 0.051 3.820 4.460 -1.151 0.000 0.282 129 C C 2.616 177.567 174.990 -0.065 0.000 1.297 129 C CA 0.608 59.509 59.018 -0.195 0.000 1.785 129 C CB -1.144 26.281 27.740 -0.524 0.000 1.963 129 C HN 0.451 nan 8.230 nan 0.000 0.507 130 R N 1.247 121.764 120.500 0.028 0.000 2.237 130 R HA 0.018 3.668 4.340 -1.151 0.000 0.219 130 R C 1.662 177.995 176.300 0.054 0.000 1.080 130 R CA 1.599 57.732 56.100 0.056 0.000 0.995 130 R CB -0.168 30.181 30.300 0.082 0.000 0.875 130 R HN 0.743 nan 8.270 nan 0.000 0.462 131 V N -3.078 116.871 119.914 0.060 0.000 3.252 131 V HA 0.195 3.624 4.120 -1.151 0.000 0.320 131 V C -0.318 175.817 176.094 0.068 0.000 1.459 131 V CA -0.659 61.673 62.300 0.054 0.000 1.095 131 V CB 0.506 32.353 31.823 0.040 0.000 0.997 131 V HN -0.117 nan 8.190 nan 0.000 0.469 132 D N 3.135 123.598 120.400 0.106 0.000 2.295 132 D HA 0.335 4.285 4.640 -1.151 0.000 0.248 132 D C -1.287 175.099 176.300 0.143 0.000 1.154 132 D CA -2.070 52.018 54.000 0.147 0.000 0.857 132 D CB 2.257 43.215 40.800 0.262 0.000 1.117 132 D HN 0.194 nan 8.370 nan 0.000 0.468 133 P HA -0.041 nan 4.420 nan 0.000 0.234 133 P C 0.717 178.029 177.300 0.019 0.000 1.167 133 P CA 0.387 63.513 63.100 0.044 0.000 0.763 133 P CB 0.216 31.929 31.700 0.023 0.000 0.835 134 A N -1.888 120.945 122.820 0.022 0.000 2.167 134 A HA 0.009 3.638 4.320 -1.151 0.000 0.214 134 A C 0.472 177.906 177.584 -0.250 0.000 1.151 134 A CA 0.466 52.439 52.037 -0.105 0.000 0.735 134 A CB -0.740 18.181 19.000 -0.132 0.000 0.802 134 A HN 0.121 nan 8.150 nan 0.000 0.467 135 Y N -1.066 119.224 120.300 -0.017 0.000 2.409 135 Y HA 0.588 4.446 4.550 -1.152 0.000 0.339 135 Y C 0.352 176.217 175.900 -0.058 0.000 1.033 135 Y CA -1.063 57.014 58.100 -0.037 0.000 1.094 135 Y CB 1.171 39.637 38.460 0.009 0.000 1.210 135 Y HN 0.123 nan 8.280 nan 0.000 0.456 136 R N 1.321 121.844 120.500 0.040 0.000 2.229 136 R HA 0.475 4.124 4.340 -1.151 0.000 0.328 136 R C -1.348 174.955 176.300 0.006 0.000 1.009 136 R CA -0.236 55.853 56.100 -0.017 0.000 0.864 136 R CB 0.472 30.703 30.300 -0.115 0.000 1.085 136 R HN 0.645 nan 8.270 nan 0.000 0.453 137 T N 4.851 119.418 114.554 0.020 0.000 2.792 137 T HA 0.536 4.195 4.350 -1.151 0.000 0.280 137 T C -0.874 173.834 174.700 0.013 0.000 0.990 137 T CA -0.554 61.562 62.100 0.027 0.000 0.960 137 T CB 1.160 70.051 68.868 0.039 0.000 0.939 137 T HN 0.489 nan 8.240 nan 0.000 0.439 138 V N 0.312 120.241 119.914 0.025 0.000 2.962 138 V HA 1.109 4.538 4.120 -1.151 0.000 0.313 138 V C -0.048 176.084 176.094 0.063 0.000 1.099 138 V CA -0.475 61.846 62.300 0.034 0.000 0.971 138 V CB 1.585 33.432 31.823 0.040 0.000 1.028 138 V HN 1.151 nan 8.190 nan 0.000 0.430 139 G N 0.494 109.319 108.800 0.041 0.000 2.341 139 G HA2 0.864 4.133 3.960 -1.151 0.000 0.299 139 G HA3 0.864 4.133 3.960 -1.151 0.000 0.299 139 G C -0.397 174.413 174.900 -0.149 0.000 1.274 139 G CA 0.341 45.451 45.100 0.017 0.000 0.853 139 G HN 2.018 nan 8.290 nan 0.000 0.493 140 G N -2.007 106.420 108.800 -0.623 0.000 2.428 140 G HA2 0.613 3.883 3.960 -1.151 0.000 0.305 140 G HA3 0.613 3.883 3.960 -1.151 0.000 0.305 140 G C -2.216 172.030 174.900 -1.089 0.000 1.260 140 G CA -0.018 44.715 45.100 -0.611 0.000 0.853 140 G HN 1.618 nan 8.290 nan 0.000 0.480 141 Y N 0.174 120.086 120.300 -0.646 0.000 2.446 141 Y HA 0.710 4.577 4.550 -1.138 0.000 0.345 141 Y C 0.074 175.919 175.900 -0.092 0.000 0.984 141 Y CA -0.182 57.653 58.100 -0.442 0.000 1.058 141 Y CB 2.231 40.552 38.460 -0.232 0.000 1.220 141 Y HN 0.948 nan 8.280 nan 0.000 0.455 142 G N 4.035 112.279 108.800 -0.926 0.000 2.620 142 G HA2 0.264 3.534 3.960 -1.151 0.000 0.301 142 G HA3 0.264 3.534 3.960 -1.151 0.000 0.301 142 G C -2.281 172.092 174.900 -0.879 0.000 1.347 142 G CA -0.723 44.013 45.100 -0.607 0.000 0.971 142 G HN 0.811 nan 8.290 nan 0.000 0.488 143 H N 1.022 119.815 119.070 -0.461 0.000 2.458 143 H HA 0.637 4.500 4.556 -1.156 0.000 0.330 143 H C -1.180 174.093 175.328 -0.091 0.000 1.111 143 H CA -0.328 55.610 56.048 -0.184 0.000 1.245 143 H CB 1.883 31.684 29.762 0.065 0.000 1.456 143 H HN 0.224 nan 8.280 nan 0.000 0.488 144 V N 4.831 124.360 119.914 -0.642 0.000 2.638 144 V HA 0.043 3.472 4.120 -1.151 0.000 0.306 144 V C -0.286 175.551 176.094 -0.427 0.000 1.052 144 V CA -0.986 61.102 62.300 -0.352 0.000 0.885 144 V CB 1.921 33.641 31.823 -0.172 0.000 0.999 144 V HN 0.778 nan 8.190 nan 0.000 0.424 145 D N 3.488 123.770 120.400 -0.196 0.000 2.934 145 D HA 0.270 4.219 4.640 -1.151 0.000 0.237 145 D C 0.036 176.294 176.300 -0.070 0.000 1.158 145 D CA 0.298 54.240 54.000 -0.098 0.000 0.971 145 D CB 0.308 41.108 40.800 0.001 0.000 1.123 145 D HN 0.766 nan 8.370 nan 0.000 0.467 146 C N -0.757 118.488 119.300 -0.092 0.000 2.994 146 C HA 0.498 4.267 4.460 -1.151 0.000 0.304 146 C C 0.266 175.248 174.990 -0.014 0.000 1.273 146 C CA -1.344 57.645 59.018 -0.048 0.000 1.537 146 C CB 1.623 29.329 27.740 -0.057 0.000 2.001 146 C HN 0.273 nan 8.230 nan 0.000 0.471 147 N N 0.997 119.712 118.700 0.024 0.000 2.412 147 N HA -0.048 4.002 4.740 -1.151 0.000 0.258 147 N C 1.001 176.572 175.510 0.102 0.000 1.236 147 N CA 0.589 53.697 53.050 0.097 0.000 0.882 147 N CB 0.431 38.953 38.487 0.059 0.000 1.066 147 N HN 0.984 nan 8.380 nan 0.000 0.465 148 Y N 3.179 123.487 120.300 0.013 0.000 2.315 148 Y HA -0.136 3.720 4.550 -1.156 0.000 0.288 148 Y C 1.643 177.554 175.900 0.019 0.000 1.154 148 Y CA 0.987 59.090 58.100 0.005 0.000 1.229 148 Y CB -0.079 38.417 38.460 0.059 0.000 0.980 148 Y HN 0.440 nan 8.280 nan 0.000 0.540 149 K N 0.886 120.961 120.400 -0.540 0.000 2.209 149 K HA -0.076 3.553 4.320 -1.151 0.000 0.204 149 K C 1.856 178.324 176.600 -0.220 0.000 1.048 149 K CA 1.416 57.415 56.287 -0.481 0.000 0.940 149 K CB -0.183 32.060 32.500 -0.427 0.000 0.729 149 K HN 0.447 nan 8.250 nan 0.000 0.451 150 L N 0.482 121.615 121.223 -0.148 0.000 2.156 150 L HA -0.133 3.516 4.340 -1.151 0.000 0.208 150 L C 2.122 178.923 176.870 -0.115 0.000 1.095 150 L CA 0.863 55.636 54.840 -0.112 0.000 0.770 150 L CB -0.195 41.812 42.059 -0.086 0.000 0.914 150 L HN 0.174 nan 8.230 nan 0.000 0.439 151 L N -1.306 119.846 121.223 -0.117 0.000 2.270 151 L HA -0.097 3.552 4.340 -1.151 0.000 0.210 151 L C 2.394 179.212 176.870 -0.088 0.000 1.104 151 L CA 0.204 54.960 54.840 -0.139 0.000 0.804 151 L CB -0.084 41.834 42.059 -0.234 0.000 0.937 151 L HN 0.028 nan 8.230 nan 0.000 0.450 152 V N -0.240 119.641 119.914 -0.056 0.000 2.295 152 V HA -0.311 3.118 4.120 -1.151 0.000 0.246 152 V C 2.092 178.169 176.094 -0.029 0.000 1.049 152 V CA 1.906 64.208 62.300 0.003 0.000 1.024 152 V CB -0.467 31.349 31.823 -0.012 0.000 0.648 152 V HN 0.426 nan 8.190 nan 0.000 0.447 153 D N 0.027 120.382 120.400 -0.076 0.000 2.104 153 D HA -0.198 3.751 4.640 -1.151 0.000 0.194 153 D C 2.144 178.420 176.300 -0.039 0.000 0.994 153 D CA 1.491 55.450 54.000 -0.067 0.000 0.830 153 D CB -0.570 40.180 40.800 -0.084 0.000 0.959 153 D HN 0.465 nan 8.370 nan 0.000 0.452 154 N N 0.670 119.322 118.700 -0.080 0.000 2.036 154 N HA -0.164 3.886 4.740 -1.151 0.000 0.195 154 N C 2.031 177.563 175.510 0.038 0.000 1.037 154 N CA 1.007 53.967 53.050 -0.149 0.000 0.855 154 N CB -0.265 38.081 38.487 -0.236 0.000 1.033 154 N HN 0.191 nan 8.380 nan 0.000 0.423 155 L N 0.249 121.522 121.223 0.084 0.000 2.156 155 L HA -0.024 3.625 4.340 -1.151 0.000 0.208 155 L C 2.229 179.200 176.870 0.169 0.000 1.095 155 L CA 0.517 55.458 54.840 0.168 0.000 0.770 155 L CB -0.174 41.974 42.059 0.148 0.000 0.914 155 L HN 0.208 nan 8.230 nan 0.000 0.439 156 M N -1.119 118.552 119.600 0.118 0.000 2.595 156 M HA 0.044 3.833 4.480 -1.151 0.000 0.248 156 M C 0.116 176.477 176.300 0.101 0.000 1.119 156 M CA 0.638 55.996 55.300 0.096 0.000 1.079 156 M CB -0.808 31.803 32.600 0.019 0.000 1.472 156 M HN 0.009 nan 8.290 nan 0.000 0.501 157 D N 0.822 121.307 120.400 0.142 0.000 2.432 157 D HA 0.247 4.196 4.640 -1.151 0.000 0.265 157 D C 0.603 177.067 176.300 0.274 0.000 1.160 157 D CA -0.078 54.026 54.000 0.173 0.000 0.911 157 D CB 0.379 41.268 40.800 0.148 0.000 1.052 157 D HN 0.130 nan 8.370 nan 0.000 0.508 158 L N 1.919 123.251 121.223 0.182 0.000 2.622 158 L HA 0.124 3.773 4.340 -1.151 0.000 0.233 158 L C 2.298 179.163 176.870 -0.008 0.000 1.156 158 L CA 0.525 55.404 54.840 0.066 0.000 0.866 158 L CB 0.052 42.158 42.059 0.078 0.000 0.980 158 L HN 0.433 nan 8.230 nan 0.000 0.448 159 G N 0.004 108.888 108.800 0.140 0.000 2.479 159 G HA2 -0.283 2.986 3.960 -1.151 0.000 0.220 159 G HA3 -0.283 2.986 3.960 -1.151 0.000 0.220 159 G C 1.436 176.461 174.900 0.209 0.000 1.115 159 G CA 0.781 46.046 45.100 0.275 0.000 0.757 159 G HN 0.665 nan 8.290 nan 0.000 0.560 160 H N -0.031 119.145 119.070 0.177 0.000 2.489 160 H HA 0.145 4.005 4.556 -1.160 0.000 0.293 160 H C 2.420 177.762 175.328 0.024 0.000 1.066 160 H CA 1.011 57.127 56.048 0.113 0.000 1.305 160 H CB -0.439 29.347 29.762 0.040 0.000 1.386 160 H HN 0.293 nan 8.280 nan 0.000 0.551 161 A N 1.303 123.874 122.820 -0.415 0.000 2.019 161 A HA -0.241 3.388 4.320 -1.151 0.000 0.219 161 A C 2.457 179.966 177.584 -0.125 0.000 1.164 161 A CA 1.638 53.587 52.037 -0.146 0.000 0.644 161 A CB -0.633 18.398 19.000 0.053 0.000 0.805 161 A HN 0.514 nan 8.150 nan 0.000 0.449 162 Q N -1.552 118.076 119.800 -0.287 0.000 2.234 162 Q HA -0.173 3.476 4.340 -1.151 0.000 0.206 162 Q C 1.207 176.681 176.000 -0.875 0.000 0.980 162 Q CA 2.138 57.523 55.803 -0.697 0.000 0.869 162 Q CB -0.352 27.565 28.738 -1.368 0.000 0.912 162 Q HN 0.803 nan 8.270 nan 0.000 0.436 163 Y N -2.842 117.345 120.300 -0.188 0.000 2.583 163 Y HA 0.126 3.984 4.550 -1.153 0.000 0.270 163 Y C 2.032 177.863 175.900 -0.114 0.000 1.113 163 Y CA 0.327 58.343 58.100 -0.141 0.000 1.307 163 Y CB -0.118 38.267 38.460 -0.125 0.000 1.369 163 Y HN -0.168 nan 8.280 nan 0.000 0.506 164 V N 0.411 120.324 119.914 -0.001 0.000 2.392 164 V HA -0.272 3.158 4.120 -1.151 0.000 0.249 164 V C 0.826 176.810 176.094 -0.182 0.000 1.059 164 V CA 2.008 64.215 62.300 -0.154 0.000 1.051 164 V CB -0.610 31.033 31.823 -0.300 0.000 0.658 164 V HN 0.521 nan 8.190 nan 0.000 0.455 165 H N 0.005 119.114 119.070 0.066 0.000 2.472 165 H HA 0.231 4.109 4.556 -1.130 0.000 0.287 165 H C 1.904 177.256 175.328 0.041 0.000 1.112 165 H CA -0.005 56.077 56.048 0.057 0.000 1.021 165 H CB -0.175 29.677 29.762 0.151 0.000 1.635 165 H HN 0.570 nan 8.280 nan 0.000 0.559 166 R N 0.555 121.082 120.500 0.045 0.000 2.117 166 R HA -0.097 3.553 4.340 -1.151 0.000 0.243 166 R C 1.946 178.250 176.300 0.006 0.000 1.143 166 R CA 1.407 57.486 56.100 -0.035 0.000 0.968 166 R CB -0.480 29.766 30.300 -0.089 0.000 0.863 166 R HN 0.114 nan 8.270 nan 0.000 0.444 167 A N 1.206 124.051 122.820 0.042 0.000 2.024 167 A HA -0.151 3.478 4.320 -1.151 0.000 0.220 167 A C 1.641 179.261 177.584 0.060 0.000 1.164 167 A CA 1.678 53.740 52.037 0.041 0.000 0.643 167 A CB -0.345 18.683 19.000 0.045 0.000 0.806 167 A HN 0.501 nan 8.150 nan 0.000 0.451 168 N N -1.649 117.125 118.700 0.123 0.000 2.407 168 N HA 0.196 4.246 4.740 -1.151 0.000 0.182 168 N C 1.316 176.860 175.510 0.057 0.000 1.079 168 N CA 1.036 54.172 53.050 0.143 0.000 0.882 168 N CB 0.341 39.041 38.487 0.356 0.000 1.106 168 N HN 0.426 nan 8.380 nan 0.000 0.461 169 A N 0.162 123.029 122.820 0.079 0.000 2.419 169 A HA 0.120 3.749 4.320 -1.151 0.000 0.233 169 A C 0.820 178.361 177.584 -0.072 0.000 1.217 169 A CA -0.195 51.843 52.037 0.001 0.000 0.944 169 A CB 0.267 19.349 19.000 0.136 0.000 1.025 169 A HN 0.160 nan 8.150 nan 0.000 0.524 170 Q N 1.087 120.831 119.800 -0.094 0.000 2.300 170 Q HA 0.271 3.921 4.340 -1.151 0.000 0.280 170 Q C -0.223 175.705 176.000 -0.120 0.000 1.033 170 Q CA 0.628 56.330 55.803 -0.168 0.000 0.903 170 Q CB 0.332 28.971 28.738 -0.166 0.000 1.195 170 Q HN 0.304 nan 8.270 nan 0.000 0.386 171 T N 1.605 116.096 114.554 -0.105 0.000 2.863 171 T HA 0.189 3.849 4.350 -1.151 0.000 0.285 171 T C 0.125 174.811 174.700 -0.022 0.000 1.009 171 T CA -0.647 61.421 62.100 -0.052 0.000 0.989 171 T CB 0.944 69.798 68.868 -0.024 0.000 1.004 171 T HN 0.752 nan 8.240 nan 0.000 0.455 172 D N 2.647 123.033 120.400 -0.024 0.000 2.349 172 D HA 0.166 4.115 4.640 -1.151 0.000 0.224 172 D C 1.262 177.570 176.300 0.013 0.000 1.029 172 D CA 0.309 54.304 54.000 -0.007 0.000 0.879 172 D CB -0.112 40.676 40.800 -0.020 0.000 0.906 172 D HN 0.474 nan 8.370 nan 0.000 0.528 173 A N -0.787 122.042 122.820 0.014 0.000 2.430 173 A HA 0.241 3.871 4.320 -1.151 0.000 0.243 173 A C 1.245 178.845 177.584 0.027 0.000 1.254 173 A CA -0.569 51.467 52.037 -0.002 0.000 0.914 173 A CB -0.895 18.075 19.000 -0.051 0.000 0.998 173 A HN 0.177 nan 8.150 nan 0.000 0.515 174 F N 1.062 120.968 119.950 -0.074 0.000 2.202 174 F HA -0.204 3.632 4.527 -1.152 0.000 0.301 174 F C 1.664 177.443 175.800 -0.035 0.000 1.082 174 F CA 2.046 60.008 58.000 -0.064 0.000 1.313 174 F CB 0.107 39.059 39.000 -0.080 0.000 1.024 174 F HN 0.342 nan 8.300 nan 0.000 0.495 175 D N 0.015 120.455 120.400 0.067 0.000 2.309 175 D HA -0.112 3.838 4.640 -1.151 0.000 0.212 175 D C 1.538 177.787 176.300 -0.085 0.000 0.968 175 D CA 0.884 54.883 54.000 -0.002 0.000 0.882 175 D CB -0.070 40.759 40.800 0.048 0.000 0.918 175 D HN 0.336 nan 8.370 nan 0.000 0.503 176 R N -0.412 120.026 120.500 -0.102 0.000 2.546 176 R HA 0.221 3.871 4.340 -1.151 0.000 0.320 176 R C 0.219 176.434 176.300 -0.142 0.000 1.021 176 R CA -0.403 55.635 56.100 -0.102 0.000 1.088 176 R CB 0.652 30.907 30.300 -0.075 0.000 1.278 176 R HN 0.144 nan 8.270 nan 0.000 0.557 177 L N 2.461 123.549 121.223 -0.224 0.000 2.559 177 L HA -0.071 3.578 4.340 -1.151 0.000 0.282 177 L C 0.151 176.930 176.870 -0.152 0.000 1.232 177 L CA 1.187 55.886 54.840 -0.234 0.000 0.885 177 L CB 0.154 41.979 42.059 -0.390 0.000 1.131 177 L HN 0.112 nan 8.230 nan 0.000 0.498 178 E N 4.525 124.663 120.200 -0.105 0.000 2.158 178 E HA 0.462 4.121 4.350 -1.151 0.000 0.271 178 E C -0.828 175.754 176.600 -0.029 0.000 0.911 178 E CA -0.710 55.656 56.400 -0.057 0.000 0.767 178 E CB 1.833 31.514 29.700 -0.031 0.000 1.120 178 E HN 0.439 nan 8.360 nan 0.000 0.405 179 R N 2.232 122.719 120.500 -0.022 0.000 2.637 179 R HA 0.402 4.052 4.340 -1.151 0.000 0.291 179 R C -0.443 175.866 176.300 0.015 0.000 0.963 179 R CA -0.620 55.480 56.100 0.001 0.000 0.901 179 R CB 1.739 32.033 30.300 -0.011 0.000 1.160 179 R HN 0.605 nan 8.270 nan 0.000 0.457 180 E N 0.966 121.186 120.200 0.032 0.000 2.416 180 E HA 0.504 4.163 4.350 -1.151 0.000 0.273 180 E C -1.263 175.359 176.600 0.036 0.000 0.935 180 E CA -1.101 55.317 56.400 0.030 0.000 0.784 180 E CB 2.470 32.190 29.700 0.033 0.000 1.301 180 E HN 0.069 nan 8.360 nan 0.000 0.454 181 V N 2.046 121.978 119.914 0.030 0.000 2.531 181 V HA 0.402 3.831 4.120 -1.151 0.000 0.301 181 V C -0.551 175.563 176.094 0.034 0.000 1.034 181 V CA -0.623 61.698 62.300 0.034 0.000 0.865 181 V CB 1.332 33.169 31.823 0.024 0.000 0.995 181 V HN 0.551 nan 8.190 nan 0.000 0.424 182 I N 4.903 125.498 120.570 0.042 0.000 2.378 182 I HA 0.484 3.964 4.170 -1.151 0.000 0.291 182 I C -0.588 175.561 176.117 0.053 0.000 0.992 182 I CA -0.864 60.459 61.300 0.039 0.000 1.154 182 I CB 1.991 40.009 38.000 0.031 0.000 1.315 182 I HN 0.253 nan 8.210 nan 0.000 0.448 183 V N 5.750 125.693 119.914 0.049 0.000 2.347 183 V HA 0.619 4.048 4.120 -1.151 0.000 0.280 183 V C 0.649 176.781 176.094 0.063 0.000 1.021 183 V CA -0.244 62.094 62.300 0.063 0.000 0.847 183 V CB 1.126 32.978 31.823 0.049 0.000 0.990 183 V HN 0.962 nan 8.190 nan 0.000 0.444 184 G N 2.677 111.527 108.800 0.084 0.000 3.075 184 G HA2 0.471 3.741 3.960 -1.151 0.000 0.253 184 G HA3 0.471 3.741 3.960 -1.151 0.000 0.253 184 G C -1.143 173.807 174.900 0.084 0.000 1.353 184 G CA -0.466 44.675 45.100 0.068 0.000 1.051 184 G HN 0.598 nan 8.290 nan 0.000 0.553 185 D N -0.917 119.521 120.400 0.063 0.000 2.380 185 D HA 0.442 4.391 4.640 -1.151 0.000 0.230 185 D C 1.176 177.516 176.300 0.067 0.000 1.154 185 D CA 0.780 54.819 54.000 0.065 0.000 0.859 185 D CB 0.145 40.969 40.800 0.041 0.000 1.045 185 D HN 1.090 nan 8.370 nan 0.000 0.495 186 G N 3.450 112.317 108.800 0.112 0.000 2.162 186 G HA2 -0.273 2.996 3.960 -1.151 0.000 0.260 186 G HA3 -0.273 2.996 3.960 -1.151 0.000 0.260 186 G C 0.260 175.181 174.900 0.035 0.000 0.976 186 G CA 0.440 45.589 45.100 0.082 0.000 0.655 186 G HN 0.633 nan 8.290 nan 0.000 0.533 187 E N -0.776 119.530 120.200 0.177 0.000 2.321 187 E HA 0.690 4.350 4.350 -1.151 0.000 0.278 187 E C -1.048 175.735 176.600 0.305 0.000 0.902 187 E CA -0.959 55.555 56.400 0.190 0.000 0.758 187 E CB 1.585 31.319 29.700 0.058 0.000 1.213 187 E HN 0.235 nan 8.360 nan 0.000 0.426 188 I N 3.088 123.904 120.570 0.410 0.000 2.569 188 I HA 0.246 3.726 4.170 -1.151 0.000 0.290 188 I C -0.748 175.502 176.117 0.222 0.000 1.088 188 I CA -0.630 60.835 61.300 0.275 0.000 1.047 188 I CB 2.119 40.255 38.000 0.227 0.000 1.237 188 I HN 0.413 nan 8.210 nan 0.000 0.421 189 Q N 4.796 124.677 119.800 0.136 0.000 2.316 189 Q HA 0.713 4.362 4.340 -1.151 0.000 0.264 189 Q C -0.744 175.313 176.000 0.095 0.000 0.987 189 Q CA -0.838 55.032 55.803 0.112 0.000 0.852 189 Q CB 2.767 31.547 28.738 0.069 0.000 1.287 189 Q HN 0.718 nan 8.270 nan 0.000 0.448 190 A N 4.313 127.196 122.820 0.106 0.000 2.256 190 A HA 0.540 4.169 4.320 -1.151 0.000 0.317 190 A C -0.523 177.123 177.584 0.103 0.000 1.318 190 A CA -0.575 51.516 52.037 0.091 0.000 0.894 190 A CB 0.278 19.332 19.000 0.091 0.000 1.165 190 A HN 0.701 nan 8.150 nan 0.000 0.525 191 L N 2.800 124.078 121.223 0.092 0.000 2.307 191 L HA 0.611 4.260 4.340 -1.151 0.000 0.282 191 L C -0.142 176.796 176.870 0.113 0.000 1.051 191 L CA -0.065 54.846 54.840 0.117 0.000 0.804 191 L CB 1.363 43.484 42.059 0.103 0.000 1.197 191 L HN 0.674 nan 8.230 nan 0.000 0.431 192 M N 4.044 123.733 119.600 0.150 0.000 2.213 192 M HA 0.391 4.181 4.480 -1.151 0.000 0.286 192 M C -0.872 175.500 176.300 0.121 0.000 1.008 192 M CA -0.425 54.933 55.300 0.097 0.000 0.937 192 M CB 2.641 35.283 32.600 0.069 0.000 1.600 192 M HN 0.423 nan 8.290 nan 0.000 0.450 193 K N 3.731 124.148 120.400 0.029 0.000 2.244 193 K HA 0.709 4.338 4.320 -1.151 0.000 0.260 193 K C -1.580 174.895 176.600 -0.208 0.000 0.951 193 K CA -0.555 55.646 56.287 -0.145 0.000 0.826 193 K CB 1.261 33.701 32.500 -0.100 0.000 1.108 193 K HN 0.688 nan 8.250 nan 0.000 0.433 194 I N 6.892 127.280 120.570 -0.304 0.000 2.371 194 I HA 0.288 3.768 4.170 -1.151 0.000 0.282 194 I C -2.230 173.713 176.117 -0.289 0.000 1.031 194 I CA -2.016 59.142 61.300 -0.236 0.000 1.180 194 I CB 1.509 39.407 38.000 -0.170 0.000 1.336 194 I HN 0.437 nan 8.210 nan 0.000 0.467 195 P HA 0.311 nan 4.420 nan 0.000 0.297 195 P C 0.668 177.880 177.300 -0.147 0.000 1.319 195 P CA -0.168 62.806 63.100 -0.210 0.000 0.810 195 P CB 1.786 33.396 31.700 -0.150 0.000 0.947 196 G N 2.076 110.791 108.800 -0.142 0.000 2.157 196 G HA2 -0.154 3.116 3.960 -1.151 0.000 0.248 196 G HA3 -0.154 3.116 3.960 -1.151 0.000 0.248 196 G C 0.458 175.311 174.900 -0.079 0.000 0.979 196 G CA -0.149 44.895 45.100 -0.093 0.000 0.650 196 G HN 0.873 nan 8.290 nan 0.000 0.529 197 G N -0.579 108.165 108.800 -0.093 0.000 2.562 197 G HA2 0.567 3.836 3.960 -1.151 0.000 0.275 197 G HA3 0.567 3.836 3.960 -1.151 0.000 0.275 197 G C 0.361 175.219 174.900 -0.071 0.000 1.196 197 G CA 0.489 45.545 45.100 -0.073 0.000 0.908 197 G HN 0.586 nan 8.290 nan 0.000 0.524 198 T N 2.779 117.298 114.554 -0.057 0.000 2.928 198 T HA 0.241 3.901 4.350 -1.151 0.000 0.305 198 T C -1.874 172.782 174.700 -0.073 0.000 1.035 198 T CA -0.249 61.817 62.100 -0.057 0.000 1.145 198 T CB 0.971 69.811 68.868 -0.046 0.000 0.963 198 T HN 0.372 nan 8.240 nan 0.000 0.545 199 P HA 0.104 nan 4.420 nan 0.000 0.268 199 P C 0.157 177.395 177.300 -0.102 0.000 1.205 199 P CA -0.415 62.625 63.100 -0.101 0.000 0.771 199 P CB 0.385 32.028 31.700 -0.095 0.000 0.858 200 S N 1.294 116.915 115.700 -0.131 0.000 2.587 200 S HA 0.037 3.816 4.470 -1.151 0.000 0.260 200 S C 1.540 176.065 174.600 -0.124 0.000 1.353 200 S CA -0.551 57.573 58.200 -0.126 0.000 0.995 200 S CB -0.263 62.844 63.200 -0.156 0.000 0.912 200 S HN 0.229 nan 8.310 nan 0.000 0.568 201 V N 1.043 120.902 119.914 -0.091 0.000 2.287 201 V HA -0.167 3.263 4.120 -1.151 0.000 0.248 201 V C 2.396 178.431 176.094 -0.100 0.000 1.053 201 V CA 2.156 64.418 62.300 -0.065 0.000 1.027 201 V CB -1.095 30.715 31.823 -0.021 0.000 0.646 201 V HN 0.809 nan 8.190 nan 0.000 0.447 202 L N -0.787 120.331 121.223 -0.175 0.000 2.017 202 L HA -0.163 3.486 4.340 -1.151 0.000 0.208 202 L C 2.338 178.910 176.870 -0.497 0.000 1.073 202 L CA 2.119 56.765 54.840 -0.323 0.000 0.745 202 L CB -0.541 41.190 42.059 -0.547 0.000 0.894 202 L HN 0.182 nan 8.230 nan 0.000 0.432 203 M N -0.795 118.501 119.600 -0.507 0.000 2.159 203 M HA -0.103 3.687 4.480 -1.151 0.000 0.263 203 M C 2.398 178.578 176.300 -0.199 0.000 1.063 203 M CA 1.641 56.653 55.300 -0.481 0.000 1.110 203 M CB -1.758 30.641 32.600 -0.335 0.000 1.374 203 M HN 0.427 nan 8.290 nan 0.000 0.411 204 A N 0.236 122.977 122.820 -0.132 0.000 1.933 204 A HA -0.175 3.454 4.320 -1.151 0.000 0.218 204 A C 2.291 179.878 177.584 0.005 0.000 1.175 204 A CA 1.574 53.579 52.037 -0.053 0.000 0.628 204 A CB -0.491 18.482 19.000 -0.044 0.000 0.814 204 A HN 0.484 nan 8.150 nan 0.000 0.444 205 K N -1.301 119.117 120.400 0.031 0.000 2.097 205 K HA -0.064 3.565 4.320 -1.151 0.000 0.205 205 K C 1.614 178.364 176.600 0.250 0.000 1.050 205 K CA 1.255 57.619 56.287 0.129 0.000 0.938 205 K CB -0.323 32.268 32.500 0.151 0.000 0.718 205 K HN 0.407 nan 8.250 nan 0.000 0.442 206 F N 1.246 121.157 119.950 -0.065 0.000 2.126 206 F HA -0.151 3.676 4.527 -1.167 0.000 0.299 206 F C 1.842 177.482 175.800 -0.267 0.000 1.096 206 F CA 1.177 59.056 58.000 -0.201 0.000 1.255 206 F CB -0.521 38.236 39.000 -0.406 0.000 0.997 206 F HN -0.052 nan 8.300 nan 0.000 0.479 207 L N -0.757 120.480 121.223 0.023 0.000 2.591 207 L HA 0.114 3.764 4.340 -1.151 0.000 0.228 207 L C 0.479 177.350 176.870 0.002 0.000 1.133 207 L CA 0.153 54.974 54.840 -0.033 0.000 0.880 207 L CB -0.293 41.745 42.059 -0.034 0.000 1.033 207 L HN 0.063 nan 8.230 nan 0.000 0.450 208 R N 0.020 120.543 120.500 0.038 0.000 3.332 208 R HA -0.211 3.439 4.340 -1.151 0.000 0.263 208 R C 1.001 177.315 176.300 0.023 0.000 1.053 208 R CA 0.255 56.380 56.100 0.041 0.000 0.705 208 R CB -2.367 27.955 30.300 0.036 0.000 1.166 208 R HN 0.591 nan 8.270 nan 0.000 0.427 209 G N -1.615 107.195 108.800 0.018 0.000 2.232 209 G HA2 -0.265 3.005 3.960 -1.151 0.000 0.226 209 G HA3 -0.265 3.005 3.960 -1.151 0.000 0.226 209 G C 0.342 175.241 174.900 -0.002 0.000 0.996 209 G CA 0.053 45.158 45.100 0.009 0.000 0.626 209 G HN 1.000 nan 8.290 nan 0.000 0.509 210 A N 0.938 123.755 122.820 -0.005 0.000 2.566 210 A HA 0.463 4.092 4.320 -1.151 0.000 0.245 210 A C 1.124 178.697 177.584 -0.019 0.000 1.056 210 A CA 1.383 53.414 52.037 -0.011 0.000 0.757 210 A CB 0.006 18.998 19.000 -0.012 0.000 0.979 210 A HN 1.270 nan 8.150 nan 0.000 0.508 211 N N 1.038 119.727 118.700 -0.018 0.000 2.170 211 N HA 0.040 4.090 4.740 -1.151 0.000 0.222 211 N C 0.245 175.740 175.510 -0.025 0.000 1.218 211 N CA 0.433 53.469 53.050 -0.024 0.000 0.889 211 N CB -0.490 37.986 38.487 -0.019 0.000 1.083 211 N HN 0.595 nan 8.380 nan 0.000 0.520 212 T N -1.685 112.855 114.554 -0.022 0.000 2.788 212 T HA 0.451 4.110 4.350 -1.151 0.000 0.287 212 T C -2.600 172.083 174.700 -0.030 0.000 1.007 212 T CA -1.300 60.787 62.100 -0.022 0.000 1.005 212 T CB 0.662 69.521 68.868 -0.016 0.000 1.012 212 T HN -0.121 nan 8.240 nan 0.000 0.530 213 P HA 0.359 nan 4.420 nan 0.000 0.269 213 P C -0.556 176.715 177.300 -0.048 0.000 1.209 213 P CA -0.489 62.586 63.100 -0.042 0.000 0.776 213 P CB 0.535 32.213 31.700 -0.037 0.000 0.876 214 V N -1.094 118.777 119.914 -0.072 0.000 3.102 214 V HA 0.632 4.062 4.120 -1.151 0.000 0.312 214 V C -0.785 175.219 176.094 -0.149 0.000 1.135 214 V CA -0.965 61.283 62.300 -0.086 0.000 1.022 214 V CB 2.390 34.162 31.823 -0.086 0.000 1.056 214 V HN 0.187 nan 8.190 nan 0.000 0.436 215 D N 1.532 121.809 120.400 -0.205 0.000 2.175 215 D HA 0.784 4.733 4.640 -1.151 0.000 0.248 215 D C -0.046 175.876 176.300 -0.629 0.000 1.047 215 D CA 0.332 54.052 54.000 -0.465 0.000 0.883 215 D CB 1.854 42.308 40.800 -0.577 0.000 1.180 215 D HN 1.147 nan 8.370 nan 0.000 0.438 216 A N 2.197 124.589 122.820 -0.712 0.000 2.423 216 A HA 0.755 4.384 4.320 -1.151 0.000 0.304 216 A C -1.307 175.905 177.584 -0.619 0.000 1.104 216 A CA -0.847 50.898 52.037 -0.488 0.000 0.757 216 A CB 1.758 20.620 19.000 -0.230 0.000 1.313 216 A HN 0.490 nan 8.150 nan 0.000 0.423 217 W N 0.393 121.700 121.300 0.012 0.000 2.844 217 W HA 0.474 4.440 4.660 -1.156 0.000 0.340 217 W C -0.735 175.810 176.519 0.044 0.000 1.093 217 W CA -0.692 56.696 57.345 0.070 0.000 1.212 217 W CB 2.259 31.839 29.460 0.201 0.000 1.422 217 W HN 0.721 nan 8.180 nan 0.000 0.515 218 N N 1.997 120.871 118.700 0.291 0.000 2.725 218 N HA 0.104 4.154 4.740 -1.151 0.000 0.248 218 N C -1.229 174.425 175.510 0.240 0.000 1.402 218 N CA -0.032 53.146 53.050 0.213 0.000 0.766 218 N CB 0.378 38.932 38.487 0.112 0.000 1.223 218 N HN 0.194 nan 8.380 nan 0.000 0.515 219 D N 1.110 121.704 120.400 0.323 0.000 2.294 219 D HA 0.424 4.373 4.640 -1.151 0.000 0.250 219 D C 0.004 176.445 176.300 0.234 0.000 1.058 219 D CA -0.049 54.108 54.000 0.261 0.000 0.950 219 D CB 2.084 43.034 40.800 0.250 0.000 1.158 219 D HN 0.385 nan 8.370 nan 0.000 0.453 220 I N -0.023 120.660 120.570 0.189 0.000 2.656 220 I HA 0.270 3.750 4.170 -1.151 0.000 0.292 220 I C -1.217 175.010 176.117 0.184 0.000 1.144 220 I CA -0.825 60.595 61.300 0.200 0.000 1.038 220 I CB 2.000 40.124 38.000 0.206 0.000 1.244 220 I HN 0.108 nan 8.210 nan 0.000 0.420 221 R N 6.316 126.928 120.500 0.186 0.000 2.387 221 R HA 0.303 3.952 4.340 -1.151 0.000 0.314 221 R C -2.069 174.391 176.300 0.267 0.000 0.958 221 R CA -0.540 55.663 56.100 0.172 0.000 0.846 221 R CB 1.263 31.601 30.300 0.063 0.000 1.147 221 R HN 0.693 nan 8.270 nan 0.000 0.447 222 W N 5.077 126.438 121.300 0.101 0.000 2.433 222 W HA 0.391 4.357 4.660 -1.157 0.000 0.315 222 W C -1.300 175.285 176.519 0.110 0.000 1.087 222 W CA -0.464 56.959 57.345 0.129 0.000 1.205 222 W CB 1.104 30.632 29.460 0.114 0.000 1.288 222 W HN 0.609 nan 8.180 nan 0.000 0.504 223 N N 4.206 122.525 118.700 -0.635 0.000 2.314 223 N HA 0.282 4.331 4.740 -1.151 0.000 0.304 223 N C -1.042 173.549 175.510 -1.532 0.000 1.073 223 N CA -1.067 51.415 53.050 -0.946 0.000 0.822 223 N CB 1.607 39.874 38.487 -0.366 0.000 1.280 223 N HN 0.373 nan 8.380 nan 0.000 0.489 224 K N -0.102 119.420 120.400 -1.465 0.000 2.469 224 K HA 0.048 3.677 4.320 -1.151 0.000 0.274 224 K C 0.178 176.592 176.600 -0.309 0.000 0.983 224 K CA -0.408 55.459 56.287 -0.699 0.000 0.974 224 K CB 0.424 32.791 32.500 -0.222 0.000 0.913 224 K HN 0.172 nan 8.250 nan 0.000 0.493 225 V N 1.128 120.971 119.914 -0.118 0.000 2.446 225 V HA -0.138 3.291 4.120 -1.151 0.000 0.244 225 V C 1.000 177.355 176.094 0.436 0.000 1.039 225 V CA 1.828 64.229 62.300 0.168 0.000 1.045 225 V CB -0.187 31.749 31.823 0.189 0.000 0.681 225 V HN 1.038 nan 8.190 nan 0.000 0.459 226 S N -1.011 114.881 115.700 0.320 0.000 2.801 226 S HA 0.638 4.417 4.470 -1.151 0.000 0.236 226 S C -0.259 174.563 174.600 0.370 0.000 0.852 226 S CA 0.092 58.593 58.200 0.502 0.000 1.089 226 S CB 0.502 64.096 63.200 0.657 0.000 1.376 226 S HN 0.465 nan 8.310 nan 0.000 0.470 227 A N 1.942 124.905 122.820 0.239 0.000 2.273 227 A HA 0.880 4.509 4.320 -1.151 0.000 0.315 227 A C -0.446 177.388 177.584 0.416 0.000 1.256 227 A CA -0.451 51.798 52.037 0.353 0.000 0.851 227 A CB 0.693 19.957 19.000 0.441 0.000 1.172 227 A HN 0.597 nan 8.150 nan 0.000 0.508 228 M N 1.948 121.878 119.600 0.550 0.000 2.535 228 M HA 0.578 4.367 4.480 -1.151 0.000 0.314 228 M C -1.163 175.501 176.300 0.608 0.000 1.153 228 M CA -0.677 54.933 55.300 0.517 0.000 0.924 228 M CB 2.392 35.277 32.600 0.475 0.000 1.710 228 M HN 0.577 nan 8.290 nan 0.000 0.451 229 L N 4.001 125.451 121.223 0.378 0.000 2.406 229 L HA 0.579 4.228 4.340 -1.151 0.000 0.272 229 L C -0.951 176.093 176.870 0.290 0.000 0.980 229 L CA -0.283 54.742 54.840 0.309 0.000 0.831 229 L CB 1.120 43.123 42.059 -0.093 0.000 1.253 229 L HN 0.820 nan 8.230 nan 0.000 0.406 230 N N 3.505 122.435 118.700 0.383 0.000 2.502 230 N HA 0.438 4.487 4.740 -1.151 0.000 0.280 230 N C -1.423 174.304 175.510 0.363 0.000 1.223 230 N CA -0.473 52.778 53.050 0.336 0.000 0.966 230 N CB 1.317 39.989 38.487 0.308 0.000 1.203 230 N HN 0.449 nan 8.380 nan 0.000 0.565 231 F N 0.341 120.386 119.950 0.160 0.000 2.610 231 F HA 0.544 4.382 4.527 -1.149 0.000 0.355 231 F C -1.356 174.559 175.800 0.191 0.000 1.140 231 F CA -1.011 57.069 58.000 0.134 0.000 1.037 231 F CB 0.556 39.573 39.000 0.027 0.000 1.287 231 F HN 0.416 nan 8.300 nan 0.000 0.457 232 I N 5.943 126.464 120.570 -0.083 0.000 2.330 232 I HA 0.753 4.233 4.170 -1.151 0.000 0.289 232 I C -0.323 175.725 176.117 -0.115 0.000 1.001 232 I CA -0.645 60.633 61.300 -0.037 0.000 1.193 232 I CB 1.274 39.306 38.000 0.052 0.000 1.345 232 I HN 0.700 nan 8.210 nan 0.000 0.461 233 A N 5.591 128.375 122.820 -0.061 0.000 2.572 233 A HA 0.872 4.501 4.320 -1.151 0.000 0.295 233 A C -1.622 176.133 177.584 0.284 0.000 1.072 233 A CA -0.621 51.430 52.037 0.023 0.000 0.691 233 A CB 2.393 21.210 19.000 -0.305 0.000 1.291 233 A HN 0.460 nan 8.150 nan 0.000 0.404 234 V N 0.034 120.104 119.914 0.260 0.000 2.969 234 V HA 0.901 4.330 4.120 -1.151 0.000 0.304 234 V C -0.654 175.576 176.094 0.226 0.000 1.192 234 V CA 0.463 62.883 62.300 0.199 0.000 0.962 234 V CB 1.814 33.641 31.823 0.008 0.000 1.045 234 V HN 2.439 nan 8.190 nan 0.000 0.428 235 A N 6.244 129.198 122.820 0.223 0.000 2.610 235 A HA 0.989 4.618 4.320 -1.151 0.000 0.291 235 A C -3.255 174.388 177.584 0.097 0.000 1.086 235 A CA -1.475 50.678 52.037 0.194 0.000 0.677 235 A CB 2.077 21.282 19.000 0.343 0.000 1.278 235 A HN 0.613 nan 8.150 nan 0.000 0.414 236 P HA 0.101 nan 4.420 nan 0.000 0.266 236 P C -0.388 176.940 177.300 0.046 0.000 1.193 236 P CA 0.281 63.405 63.100 0.041 0.000 0.770 236 P CB 0.256 31.980 31.700 0.040 0.000 0.836 237 E N 1.311 121.516 120.200 0.009 0.000 2.608 237 E HA 0.059 3.718 4.350 -1.151 0.000 0.259 237 E C 1.329 177.953 176.600 0.040 0.000 0.951 237 E CA 1.401 57.801 56.400 0.000 0.000 0.945 237 E CB -0.322 29.368 29.700 -0.017 0.000 0.916 237 E HN 0.802 nan 8.360 nan 0.000 0.477 238 G N 2.839 111.677 108.800 0.064 0.000 2.225 238 G HA2 -0.312 2.957 3.960 -1.151 0.000 0.254 238 G HA3 -0.312 2.957 3.960 -1.151 0.000 0.254 238 G C 0.416 175.386 174.900 0.116 0.000 0.988 238 G CA 0.382 45.530 45.100 0.080 0.000 0.625 238 G HN 0.660 nan 8.290 nan 0.000 0.527 239 T N 1.260 115.900 114.554 0.144 0.000 2.851 239 T HA 0.561 4.220 4.350 -1.151 0.000 0.298 239 T C -2.042 172.790 174.700 0.220 0.000 0.977 239 T CA -1.177 61.013 62.100 0.151 0.000 1.126 239 T CB 1.888 70.835 68.868 0.131 0.000 0.916 239 T HN 0.227 nan 8.240 nan 0.000 0.529 240 P HA 0.093 nan 4.420 nan 0.000 0.263 240 P C 1.020 178.297 177.300 -0.039 0.000 1.195 240 P CA -0.236 62.913 63.100 0.082 0.000 0.762 240 P CB 0.714 32.431 31.700 0.028 0.000 0.799 241 K N 2.715 122.931 120.400 -0.306 0.000 2.393 241 K HA -0.314 3.315 4.320 -1.151 0.000 0.213 241 K C 1.341 177.735 176.600 -0.344 0.000 0.942 241 K CA 2.545 58.322 56.287 -0.849 0.000 0.932 241 K CB -0.187 31.838 32.500 -0.792 0.000 1.087 241 K HN 0.433 nan 8.250 nan 0.000 0.504 242 E N -0.074 120.012 120.200 -0.190 0.000 2.347 242 E HA -0.109 3.550 4.350 -1.151 0.000 0.196 242 E C 1.347 177.966 176.600 0.032 0.000 1.008 242 E CA 0.872 57.221 56.400 -0.084 0.000 0.852 242 E CB 0.142 29.794 29.700 -0.080 0.000 0.783 242 E HN 0.397 nan 8.360 nan 0.000 0.505 243 Q N 0.066 119.882 119.800 0.026 0.000 2.319 243 Q HA 0.128 3.777 4.340 -1.151 0.000 0.202 243 Q C -0.013 176.047 176.000 0.100 0.000 0.896 243 Q CA -0.145 55.697 55.803 0.065 0.000 0.942 243 Q CB 0.637 29.405 28.738 0.050 0.000 1.083 243 Q HN 0.161 nan 8.270 nan 0.000 0.510 244 S N 0.328 116.110 115.700 0.136 0.000 2.617 244 S HA 0.361 4.140 4.470 -1.151 0.000 0.269 244 S C 0.403 175.106 174.600 0.173 0.000 1.292 244 S CA -0.970 57.329 58.200 0.165 0.000 1.010 244 S CB 0.635 63.928 63.200 0.156 0.000 0.944 244 S HN 0.325 nan 8.310 nan 0.000 0.536 245 I N 0.506 121.109 120.570 0.055 0.000 2.529 245 I HA 0.531 4.010 4.170 -1.151 0.000 0.284 245 I C 0.246 176.377 176.117 0.022 0.000 1.082 245 I CA -0.465 60.796 61.300 -0.065 0.000 1.406 245 I CB 0.328 38.130 38.000 -0.331 0.000 1.405 245 I HN 0.889 nan 8.210 nan 0.000 0.548 246 H N 2.566 121.716 119.070 0.134 0.000 3.037 246 H HA 0.514 4.377 4.556 -1.154 0.000 0.355 246 H C -1.799 173.697 175.328 0.281 0.000 1.263 246 H CA -1.031 55.059 56.048 0.069 0.000 1.129 246 H CB 1.509 31.093 29.762 -0.296 0.000 1.861 246 H HN 0.657 nan 8.280 nan 0.000 0.546 247 S N 1.237 117.164 115.700 0.378 0.000 2.478 247 S HA 0.423 4.202 4.470 -1.151 0.000 0.312 247 S C -0.646 174.139 174.600 0.308 0.000 1.094 247 S CA -0.909 57.486 58.200 0.324 0.000 1.081 247 S CB 0.616 63.999 63.200 0.305 0.000 1.007 247 S HN 0.575 nan 8.310 nan 0.000 0.475 248 R N 3.012 123.703 120.500 0.318 0.000 2.207 248 R HA 0.450 4.100 4.340 -1.151 0.000 0.334 248 R C 0.409 176.856 176.300 0.246 0.000 1.013 248 R CA -0.513 55.745 56.100 0.264 0.000 0.858 248 R CB 1.192 31.579 30.300 0.144 0.000 1.094 248 R HN 0.636 nan 8.270 nan 0.000 0.457 249 G N 1.876 110.876 108.800 0.335 0.000 2.335 249 G HA2 0.178 3.448 3.960 -1.151 0.000 0.314 249 G HA3 0.178 3.448 3.960 -1.151 0.000 0.314 249 G C -0.219 174.915 174.900 0.391 0.000 1.129 249 G CA -0.345 44.977 45.100 0.370 0.000 0.912 249 G HN 0.363 nan 8.290 nan 0.000 0.443 250 T N 3.191 117.878 114.554 0.223 0.000 2.779 250 T HA 0.226 3.886 4.350 -1.151 0.000 0.296 250 T C -0.303 174.397 174.700 0.001 0.000 0.938 250 T CA 0.323 62.583 62.100 0.267 0.000 1.119 250 T CB 0.070 69.012 68.868 0.124 0.000 0.891 250 T HN 0.492 nan 8.240 nan 0.000 0.526 251 H N 3.873 123.228 119.070 0.476 0.000 2.917 251 H HA 0.363 4.228 4.556 -1.153 0.000 0.279 251 H C -0.576 175.026 175.328 0.457 0.000 1.211 251 H CA -0.328 56.051 56.048 0.552 0.000 1.534 251 H CB 0.608 30.691 29.762 0.536 0.000 1.581 251 H HN 0.464 nan 8.280 nan 0.000 0.510 252 I N 4.106 124.959 120.570 0.472 0.000 2.406 252 I HA 0.264 3.743 4.170 -1.151 0.000 0.290 252 I C -0.319 176.045 176.117 0.411 0.000 0.999 252 I CA -0.587 60.915 61.300 0.337 0.000 1.124 252 I CB 2.137 40.175 38.000 0.064 0.000 1.289 252 I HN 0.182 nan 8.210 nan 0.000 0.441 253 L N 5.438 126.865 121.223 0.339 0.000 2.334 253 L HA 0.673 4.322 4.340 -1.151 0.000 0.273 253 L C -0.361 176.722 176.870 0.354 0.000 1.013 253 L CA -0.413 54.606 54.840 0.300 0.000 0.816 253 L CB 2.068 44.274 42.059 0.246 0.000 1.278 253 L HN 0.484 nan 8.230 nan 0.000 0.431 254 T N 2.032 116.764 114.554 0.296 0.000 2.937 254 T HA 0.366 4.025 4.350 -1.151 0.000 0.297 254 T C -2.716 171.938 174.700 -0.076 0.000 0.991 254 T CA -1.229 60.986 62.100 0.192 0.000 0.990 254 T CB 2.018 71.094 68.868 0.347 0.000 0.991 254 T HN 0.224 nan 8.240 nan 0.000 0.440 255 P HA 0.157 nan 4.420 nan 0.000 0.268 255 P C 0.523 177.551 177.300 -0.454 0.000 1.205 255 P CA 0.089 62.867 63.100 -0.535 0.000 0.771 255 P CB 1.296 32.428 31.700 -0.948 0.000 0.858 256 E N 1.793 121.791 120.200 -0.336 0.000 2.075 256 E HA 0.008 3.668 4.350 -1.151 0.000 0.193 256 E C 0.407 176.910 176.600 -0.162 0.000 0.950 256 E CA 0.688 56.934 56.400 -0.256 0.000 0.859 256 E CB 0.294 29.795 29.700 -0.332 0.000 0.846 256 E HN 0.578 nan 8.360 nan 0.000 0.467 257 T N -2.568 111.972 114.554 -0.023 0.000 2.807 257 T HA 0.254 3.914 4.350 -1.151 0.000 0.277 257 T C 0.867 175.750 174.700 0.305 0.000 1.006 257 T CA -0.637 61.555 62.100 0.153 0.000 1.006 257 T CB 1.282 70.210 68.868 0.100 0.000 1.274 257 T HN 0.085 nan 8.240 nan 0.000 0.569 258 E N -0.130 120.245 120.200 0.291 0.000 2.209 258 E HA -0.085 3.575 4.350 -1.151 0.000 0.196 258 E C 1.486 178.177 176.600 0.152 0.000 0.993 258 E CA 1.156 57.675 56.400 0.198 0.000 0.819 258 E CB -0.281 29.437 29.700 0.029 0.000 0.745 258 E HN 0.722 nan 8.360 nan 0.000 0.477 259 A N 0.325 123.206 122.820 0.101 0.000 2.564 259 A HA 0.212 3.841 4.320 -1.151 0.000 0.279 259 A C -0.125 177.472 177.584 0.022 0.000 1.232 259 A CA -0.010 52.060 52.037 0.056 0.000 0.950 259 A CB 0.442 19.464 19.000 0.036 0.000 1.138 259 A HN 0.147 nan 8.150 nan 0.000 0.526 260 S N -1.071 114.635 115.700 0.010 0.000 2.579 260 S HA 0.750 4.529 4.470 -1.151 0.000 0.272 260 S C -0.556 173.936 174.600 -0.180 0.000 1.141 260 S CA -0.251 57.886 58.200 -0.104 0.000 0.843 260 S CB 1.332 64.495 63.200 -0.062 0.000 1.122 260 S HN 1.387 nan 8.310 nan 0.000 0.468 261 C N 0.055 119.139 119.300 -0.361 0.000 3.318 261 C HA 0.783 4.552 4.460 -1.151 0.000 0.322 261 C C -1.257 173.441 174.990 -0.487 0.000 1.398 261 C CA -0.768 58.038 59.018 -0.353 0.000 1.339 261 C CB 0.647 28.328 27.740 -0.098 0.000 1.668 261 C HN 1.029 nan 8.230 nan 0.000 0.462 262 H N 0.532 119.562 119.070 -0.067 0.000 2.457 262 H HA 0.508 4.369 4.556 -1.158 0.000 0.335 262 H C -1.519 173.686 175.328 -0.205 0.000 1.115 262 H CA 0.004 55.973 56.048 -0.133 0.000 1.219 262 H CB 1.524 31.315 29.762 0.049 0.000 1.471 262 H HN 0.750 nan 8.280 nan 0.000 0.491 263 Y N 3.503 123.512 120.300 -0.484 0.000 2.338 263 Y HA 0.265 4.206 4.550 -1.015 0.000 0.328 263 Y C -1.652 173.967 175.900 -0.468 0.000 0.965 263 Y CA -1.959 55.982 58.100 -0.265 0.000 1.208 263 Y CB 0.195 38.599 38.460 -0.093 0.000 1.132 263 Y HN 0.387 nan 8.280 nan 0.000 0.469 264 F N 8.198 128.344 119.950 0.327 0.000 2.388 264 F HA 0.483 4.321 4.527 -1.147 0.000 0.358 264 F C -0.602 175.180 175.800 -0.031 0.000 1.122 264 F CA -0.877 57.104 58.000 -0.033 0.000 1.056 264 F CB 0.565 39.514 39.000 -0.085 0.000 1.155 264 F HN 0.280 nan 8.300 nan 0.000 0.461 265 F N 0.348 120.267 119.950 -0.052 0.000 2.577 265 F HA 1.032 5.469 4.527 -0.150 0.000 0.318 265 F C -0.279 175.447 175.800 -0.124 0.000 1.065 265 F CA -1.686 56.189 58.000 -0.209 0.000 0.929 265 F CB 1.681 40.396 39.000 -0.475 0.000 1.237 265 F HN 0.618 nan 8.300 nan 0.000 0.468 266 G N -0.145 108.698 108.800 0.071 0.000 2.646 266 G HA2 0.502 3.771 3.960 -1.151 0.000 0.291 266 G HA3 0.502 3.771 3.960 -1.151 0.000 0.291 266 G C -2.181 172.795 174.900 0.127 0.000 1.445 266 G CA -0.864 44.294 45.100 0.096 0.000 0.814 266 G HN 0.905 nan 8.290 nan 0.000 0.495 267 S N -0.543 115.241 115.700 0.141 0.000 2.561 267 S HA 0.715 4.494 4.470 -1.151 0.000 0.303 267 S C -0.521 174.134 174.600 0.091 0.000 1.110 267 S CA -0.442 57.845 58.200 0.145 0.000 1.034 267 S CB 1.431 64.722 63.200 0.152 0.000 1.010 267 S HN 0.728 nan 8.310 nan 0.000 0.482 268 S N 4.718 120.480 115.700 0.103 0.000 2.601 268 S HA 0.451 4.231 4.470 -1.151 0.000 0.312 268 S C -0.144 174.589 174.600 0.221 0.000 1.107 268 S CA -0.906 57.353 58.200 0.098 0.000 1.129 268 S CB 0.454 63.635 63.200 -0.031 0.000 0.982 268 S HN 0.819 nan 8.310 nan 0.000 0.469 269 R N 1.943 122.511 120.500 0.113 0.000 2.732 269 R HA 0.526 4.175 4.340 -1.151 0.000 0.278 269 R C 0.046 176.259 176.300 -0.144 0.000 0.976 269 R CA -0.843 55.213 56.100 -0.075 0.000 0.963 269 R CB 0.480 30.351 30.300 -0.714 0.000 1.150 269 R HN 0.421 nan 8.270 nan 0.000 0.478 270 N N 1.519 120.059 118.700 -0.266 0.000 2.235 270 N HA 0.061 4.110 4.740 -1.151 0.000 0.209 270 N C -0.748 174.641 175.510 -0.202 0.000 1.122 270 N CA -0.419 52.370 53.050 -0.434 0.000 0.845 270 N CB -0.048 38.048 38.487 -0.653 0.000 1.004 270 N HN 0.578 nan 8.380 nan 0.000 0.499 271 F N -3.662 116.130 119.950 -0.265 0.000 2.599 271 F HA 0.721 4.556 4.527 -1.153 0.000 0.311 271 F C 0.838 176.533 175.800 -0.174 0.000 1.076 271 F CA -1.016 56.859 58.000 -0.208 0.000 0.937 271 F CB 1.165 40.038 39.000 -0.212 0.000 1.282 271 F HN -0.074 nan 8.300 nan 0.000 0.460 272 G N 2.245 111.027 108.800 -0.030 0.000 2.395 272 G HA2 -0.305 2.964 3.960 -1.151 0.000 0.300 272 G HA3 -0.305 2.964 3.960 -1.151 0.000 0.300 272 G C 0.473 175.261 174.900 -0.187 0.000 0.998 272 G CA 0.813 45.862 45.100 -0.085 0.000 1.046 272 G HN 0.858 nan 8.290 nan 0.000 0.513 273 I N -0.539 119.933 120.570 -0.163 0.000 2.394 273 I HA -0.033 3.446 4.170 -1.151 0.000 0.251 273 I C 1.086 177.139 176.117 -0.107 0.000 1.136 273 I CA 1.298 62.501 61.300 -0.161 0.000 1.425 273 I CB 0.051 37.971 38.000 -0.133 0.000 1.079 273 I HN 0.202 nan 8.210 nan 0.000 0.425 274 D N 0.883 121.237 120.400 -0.077 0.000 3.123 274 D HA 0.118 4.067 4.640 -1.151 0.000 0.305 274 D C -0.444 175.830 176.300 -0.042 0.000 1.373 274 D CA 0.166 54.135 54.000 -0.052 0.000 0.889 274 D CB 0.255 41.033 40.800 -0.037 0.000 1.070 274 D HN 0.119 nan 8.370 nan 0.000 0.494 275 D N 1.277 121.645 120.400 -0.053 0.000 2.358 275 D HA 0.143 4.093 4.640 -1.151 0.000 0.253 275 D C -1.787 174.494 176.300 -0.032 0.000 1.288 275 D CA -2.033 51.945 54.000 -0.036 0.000 0.950 275 D CB 2.281 43.060 40.800 -0.036 0.000 1.197 275 D HN -0.115 nan 8.370 nan 0.000 0.550 276 P HA -0.090 nan 4.420 nan 0.000 0.220 276 P C 0.795 178.098 177.300 0.004 0.000 1.148 276 P CA 0.880 63.976 63.100 -0.008 0.000 0.803 276 P CB 0.759 32.458 31.700 -0.002 0.000 0.782 277 E N -0.958 119.248 120.200 0.010 0.000 2.107 277 E HA -0.098 3.561 4.350 -1.151 0.000 0.191 277 E C 2.001 178.621 176.600 0.034 0.000 0.982 277 E CA 0.898 57.313 56.400 0.025 0.000 0.809 277 E CB -0.833 28.884 29.700 0.029 0.000 0.756 277 E HN 0.084 nan 8.360 nan 0.000 0.459 278 M N 0.852 120.463 119.600 0.018 0.000 2.159 278 M HA -0.133 3.656 4.480 -1.151 0.000 0.263 278 M C 0.907 177.201 176.300 -0.011 0.000 1.063 278 M CA 1.441 56.747 55.300 0.010 0.000 1.110 278 M CB -0.139 32.434 32.600 -0.044 0.000 1.374 278 M HN -0.073 nan 8.290 nan 0.000 0.411 279 D N -0.321 120.064 120.400 -0.025 0.000 2.116 279 D HA -0.148 3.802 4.640 -1.151 0.000 0.193 279 D C 1.956 178.279 176.300 0.039 0.000 0.998 279 D CA 1.796 55.792 54.000 -0.007 0.000 0.836 279 D CB -0.800 39.996 40.800 -0.006 0.000 0.951 279 D HN 0.560 nan 8.370 nan 0.000 0.449 280 G N 0.398 109.225 108.800 0.045 0.000 2.408 280 G HA2 -0.177 3.093 3.960 -1.151 0.000 0.217 280 G HA3 -0.177 3.093 3.960 -1.151 0.000 0.217 280 G C 1.899 176.857 174.900 0.095 0.000 1.150 280 G CA 0.749 45.887 45.100 0.063 0.000 0.776 280 G HN 0.241 nan 8.290 nan 0.000 0.542 281 V N 1.059 121.038 119.914 0.108 0.000 2.287 281 V HA -0.140 3.290 4.120 -1.151 0.000 0.248 281 V C 2.835 179.058 176.094 0.215 0.000 1.053 281 V CA 1.202 63.599 62.300 0.161 0.000 1.027 281 V CB -0.390 31.543 31.823 0.184 0.000 0.646 281 V HN 0.221 nan 8.190 nan 0.000 0.447 282 L N -0.437 120.899 121.223 0.187 0.000 2.093 282 L HA -0.081 3.568 4.340 -1.151 0.000 0.208 282 L C 2.637 179.657 176.870 0.251 0.000 1.085 282 L CA 1.813 56.798 54.840 0.241 0.000 0.755 282 L CB -1.288 40.860 42.059 0.150 0.000 0.904 282 L HN 0.343 nan 8.230 nan 0.000 0.435 283 R N -0.339 120.262 120.500 0.168 0.000 2.081 283 R HA -0.134 3.515 4.340 -1.151 0.000 0.235 283 R C 2.495 178.862 176.300 0.112 0.000 1.131 283 R CA 1.601 57.787 56.100 0.143 0.000 0.960 283 R CB -0.282 30.082 30.300 0.105 0.000 0.856 283 R HN 0.473 nan 8.270 nan 0.000 0.436 284 S N 0.723 116.494 115.700 0.119 0.000 2.383 284 S HA -0.182 3.597 4.470 -1.151 0.000 0.227 284 S C 1.829 176.480 174.600 0.085 0.000 1.026 284 S CA 0.616 58.867 58.200 0.085 0.000 0.981 284 S CB -0.611 62.644 63.200 0.091 0.000 0.818 284 S HN 0.598 nan 8.310 nan 0.000 0.472 285 W N 2.225 123.525 121.300 0.001 0.000 2.335 285 W HA -0.220 3.765 4.660 -1.125 0.000 0.311 285 W C 2.014 178.469 176.519 -0.105 0.000 1.213 285 W CA 1.927 59.251 57.345 -0.036 0.000 1.274 285 W CB -0.672 28.796 29.460 0.013 0.000 1.148 285 W HN 0.453 nan 8.180 nan 0.000 0.498 286 Q N 0.424 120.147 119.800 -0.129 0.000 2.084 286 Q HA -0.164 3.485 4.340 -1.151 0.000 0.202 286 Q C 2.623 178.303 176.000 -0.532 0.000 0.978 286 Q CA 2.298 57.843 55.803 -0.431 0.000 0.844 286 Q CB -0.621 28.005 28.738 -0.186 0.000 0.898 286 Q HN 0.318 nan 8.270 nan 0.000 0.426 287 A N 0.383 123.040 122.820 -0.271 0.000 1.930 287 A HA -0.246 3.384 4.320 -1.151 0.000 0.217 287 A C 2.003 179.445 177.584 -0.237 0.000 1.175 287 A CA 1.689 53.605 52.037 -0.202 0.000 0.627 287 A CB -0.372 18.584 19.000 -0.073 0.000 0.815 287 A HN 0.256 nan 8.150 nan 0.000 0.443 288 Q N -0.643 118.997 119.800 -0.267 0.000 2.089 288 Q HA 0.223 3.872 4.340 -1.151 0.000 0.195 288 Q C 2.059 177.839 176.000 -0.367 0.000 0.963 288 Q CA 1.856 57.512 55.803 -0.244 0.000 0.834 288 Q CB -0.501 28.137 28.738 -0.166 0.000 0.906 288 Q HN 0.469 nan 8.270 nan 0.000 0.452 289 A N 0.062 122.443 122.820 -0.731 0.000 1.872 289 A HA 0.003 3.633 4.320 -1.151 0.000 0.214 289 A C 2.001 179.268 177.584 -0.529 0.000 1.187 289 A CA 1.303 52.747 52.037 -0.989 0.000 0.614 289 A CB -0.552 16.992 19.000 -2.428 0.000 0.826 289 A HN 0.395 nan 8.150 nan 0.000 0.442 290 L N -1.056 119.804 121.223 -0.606 0.000 2.121 290 L HA 0.006 3.655 4.340 -1.151 0.000 0.200 290 L C 2.296 178.987 176.870 -0.298 0.000 1.077 290 L CA 0.651 55.240 54.840 -0.419 0.000 0.766 290 L CB -0.531 41.056 42.059 -0.787 0.000 0.931 290 L HN 0.181 nan 8.230 nan 0.000 0.452 291 V N -0.033 119.650 119.914 -0.385 0.000 2.951 291 V HA -0.131 3.299 4.120 -1.151 0.000 0.255 291 V C 2.190 178.211 176.094 -0.121 0.000 1.088 291 V CA 1.341 63.510 62.300 -0.219 0.000 1.109 291 V CB -0.084 31.622 31.823 -0.196 0.000 0.724 291 V HN 0.381 nan 8.190 nan 0.000 0.471 292 K N 0.338 120.657 120.400 -0.135 0.000 2.230 292 K HA 0.034 3.664 4.320 -1.151 0.000 0.219 292 K C 2.080 178.650 176.600 -0.051 0.000 1.033 292 K CA 0.562 56.801 56.287 -0.079 0.000 0.937 292 K CB 0.058 32.509 32.500 -0.082 0.000 1.018 292 K HN 0.312 nan 8.250 nan 0.000 0.463 293 E N 0.760 120.935 120.200 -0.042 0.000 2.047 293 E HA -0.167 3.492 4.350 -1.151 0.000 0.191 293 E C 1.702 178.311 176.600 0.016 0.000 0.987 293 E CA 1.495 57.902 56.400 0.012 0.000 0.799 293 E CB 0.018 29.775 29.700 0.096 0.000 0.752 293 E HN 0.321 nan 8.360 nan 0.000 0.449 294 D N 0.484 120.923 120.400 0.065 0.000 2.117 294 D HA -0.151 3.798 4.640 -1.151 0.000 0.198 294 D C 1.786 178.081 176.300 -0.008 0.000 0.982 294 D CA 0.861 54.880 54.000 0.032 0.000 0.828 294 D CB -0.127 40.744 40.800 0.118 0.000 0.967 294 D HN 0.047 nan 8.370 nan 0.000 0.464 295 K N 0.884 121.285 120.400 0.002 0.000 2.044 295 K HA -0.158 3.471 4.320 -1.151 0.000 0.210 295 K C 2.003 178.586 176.600 -0.027 0.000 1.049 295 K CA 1.172 57.451 56.287 -0.013 0.000 0.927 295 K CB -0.120 32.371 32.500 -0.016 0.000 0.713 295 K HN -0.069 nan 8.250 nan 0.000 0.443 296 V N 0.737 120.635 119.914 -0.027 0.000 2.343 296 V HA -0.229 3.200 4.120 -1.151 0.000 0.247 296 V C 2.357 178.428 176.094 -0.038 0.000 1.051 296 V CA 1.586 63.869 62.300 -0.029 0.000 1.036 296 V CB -0.112 31.695 31.823 -0.026 0.000 0.654 296 V HN 0.203 nan 8.190 nan 0.000 0.451 297 V N 0.541 120.425 119.914 -0.049 0.000 2.270 297 V HA -0.194 3.235 4.120 -1.151 0.000 0.245 297 V C 2.540 178.595 176.094 -0.064 0.000 1.043 297 V CA 2.192 64.455 62.300 -0.063 0.000 1.014 297 V CB -0.515 31.256 31.823 -0.087 0.000 0.645 297 V HN 0.554 nan 8.190 nan 0.000 0.447 298 V N -1.474 118.398 119.914 -0.069 0.000 2.515 298 V HA -0.174 3.255 4.120 -1.151 0.000 0.250 298 V C 2.108 178.170 176.094 -0.053 0.000 1.058 298 V CA 1.885 64.143 62.300 -0.070 0.000 1.064 298 V CB -0.895 30.879 31.823 -0.082 0.000 0.675 298 V HN 0.600 nan 8.190 nan 0.000 0.461 299 E N 1.341 121.514 120.200 -0.045 0.000 2.110 299 E HA -0.092 3.567 4.350 -1.151 0.000 0.193 299 E C 2.416 178.999 176.600 -0.029 0.000 0.988 299 E CA 1.329 57.709 56.400 -0.034 0.000 0.804 299 E CB -0.382 29.302 29.700 -0.027 0.000 0.745 299 E HN 0.725 nan 8.360 nan 0.000 0.458 300 A N 1.331 124.131 122.820 -0.034 0.000 1.902 300 A HA -0.177 3.453 4.320 -1.151 0.000 0.217 300 A C 2.173 179.736 177.584 -0.035 0.000 1.181 300 A CA 1.075 53.091 52.037 -0.034 0.000 0.623 300 A CB -0.585 18.392 19.000 -0.039 0.000 0.818 300 A HN 0.137 nan 8.150 nan 0.000 0.443 301 I N -0.725 119.821 120.570 -0.040 0.000 2.226 301 I HA -0.242 3.237 4.170 -1.151 0.000 0.245 301 I C 2.532 178.634 176.117 -0.025 0.000 1.100 301 I CA 1.776 63.053 61.300 -0.037 0.000 1.374 301 I CB -0.295 37.677 38.000 -0.048 0.000 1.057 301 I HN 0.394 nan 8.210 nan 0.000 0.413 302 E N 1.501 121.686 120.200 -0.025 0.000 2.110 302 E HA -0.204 3.455 4.350 -1.151 0.000 0.193 302 E C 2.216 178.813 176.600 -0.005 0.000 0.988 302 E CA 1.427 57.818 56.400 -0.015 0.000 0.804 302 E CB -0.061 29.629 29.700 -0.017 0.000 0.745 302 E HN 0.275 nan 8.360 nan 0.000 0.458 303 R N -0.433 120.063 120.500 -0.007 0.000 2.189 303 R HA 0.004 3.653 4.340 -1.151 0.000 0.223 303 R C 1.955 178.260 176.300 0.008 0.000 1.092 303 R CA 1.090 57.190 56.100 -0.000 0.000 0.989 303 R CB -0.094 30.202 30.300 -0.007 0.000 0.876 303 R HN 0.058 nan 8.270 nan 0.000 0.457 304 R N -0.148 120.354 120.500 0.005 0.000 2.317 304 R HA 0.093 3.743 4.340 -1.151 0.000 0.208 304 R C 1.933 178.268 176.300 0.060 0.000 0.914 304 R CA -0.026 56.088 56.100 0.022 0.000 1.060 304 R CB 0.072 30.365 30.300 -0.012 0.000 1.015 304 R HN 0.089 nan 8.270 nan 0.000 0.498 305 R N 0.921 121.442 120.500 0.035 0.000 2.083 305 R HA -0.158 3.491 4.340 -1.151 0.000 0.237 305 R C 1.930 178.257 176.300 0.044 0.000 1.137 305 R CA 1.810 57.928 56.100 0.031 0.000 0.951 305 R CB -0.202 30.105 30.300 0.012 0.000 0.851 305 R HN 0.225 nan 8.270 nan 0.000 0.434 306 A N -0.089 122.761 122.820 0.050 0.000 1.908 306 A HA -0.235 3.395 4.320 -1.151 0.000 0.218 306 A C 2.039 179.654 177.584 0.053 0.000 1.181 306 A CA 1.457 53.518 52.037 0.040 0.000 0.627 306 A CB -0.896 18.128 19.000 0.040 0.000 0.818 306 A HN 0.633 nan 8.150 nan 0.000 0.445 307 Y N 0.191 120.482 120.300 -0.016 0.000 2.163 307 Y HA -0.160 3.699 4.550 -1.151 0.000 0.288 307 Y C 2.432 178.321 175.900 -0.017 0.000 1.136 307 Y CA 1.935 60.026 58.100 -0.016 0.000 1.147 307 Y CB -0.234 38.216 38.460 -0.016 0.000 0.987 307 Y HN 0.069 nan 8.280 nan 0.000 0.509 308 V N 0.690 120.716 119.914 0.188 0.000 2.332 308 V HA -0.321 3.108 4.120 -1.151 0.000 0.248 308 V C 2.091 178.179 176.094 -0.010 0.000 1.055 308 V CA 2.442 64.805 62.300 0.104 0.000 1.038 308 V CB -0.518 31.356 31.823 0.084 0.000 0.651 308 V HN 0.471 nan 8.190 nan 0.000 0.450 309 E N -0.049 120.138 120.200 -0.021 0.000 2.072 309 E HA -0.115 3.544 4.350 -1.151 0.000 0.190 309 E C 2.265 178.817 176.600 -0.080 0.000 0.982 309 E CA 1.147 57.522 56.400 -0.042 0.000 0.803 309 E CB -0.291 29.392 29.700 -0.028 0.000 0.755 309 E HN 0.592 nan 8.360 nan 0.000 0.453 310 A N 1.405 124.152 122.820 -0.122 0.000 2.067 310 A HA -0.093 3.536 4.320 -1.151 0.000 0.219 310 A C 1.636 179.102 177.584 -0.196 0.000 1.158 310 A CA 0.938 52.883 52.037 -0.154 0.000 0.661 310 A CB -0.060 18.831 19.000 -0.181 0.000 0.801 310 A HN 0.117 nan 8.150 nan 0.000 0.452 311 N N -0.936 117.615 118.700 -0.249 0.000 2.203 311 N HA 0.156 4.205 4.740 -1.151 0.000 0.207 311 N C 0.872 176.314 175.510 -0.113 0.000 1.130 311 N CA 0.746 53.657 53.050 -0.232 0.000 0.861 311 N CB 0.635 38.882 38.487 -0.400 0.000 1.005 311 N HN 0.526 nan 8.380 nan 0.000 0.507 312 G N 1.793 110.543 108.800 -0.083 0.000 2.249 312 G HA2 -0.281 2.989 3.960 -1.151 0.000 0.273 312 G HA3 -0.281 2.989 3.960 -1.151 0.000 0.273 312 G C 0.071 174.954 174.900 -0.028 0.000 1.036 312 G CA -0.024 45.047 45.100 -0.048 0.000 0.824 312 G HN 0.338 nan 8.290 nan 0.000 0.504 313 I N 0.155 120.714 120.570 -0.017 0.000 2.441 313 I HA 0.361 3.840 4.170 -1.151 0.000 0.287 313 I C 1.044 177.162 176.117 0.002 0.000 1.049 313 I CA -0.261 61.043 61.300 0.008 0.000 1.381 313 I CB 0.725 38.754 38.000 0.048 0.000 1.409 313 I HN 0.110 nan 8.210 nan 0.000 0.523 314 R N 6.336 126.835 120.500 -0.002 0.000 2.778 314 R HA 0.533 4.183 4.340 -1.151 0.000 0.277 314 R C -2.298 173.998 176.300 -0.008 0.000 0.977 314 R CA -1.664 54.431 56.100 -0.008 0.000 0.950 314 R CB 0.937 31.230 30.300 -0.012 0.000 1.165 314 R HN 0.438 nan 8.270 nan 0.000 0.474 315 P HA 0.154 nan 4.420 nan 0.000 0.271 315 P C -1.271 176.020 177.300 -0.015 0.000 1.218 315 P CA -0.425 62.665 63.100 -0.016 0.000 0.780 315 P CB 1.011 32.698 31.700 -0.023 0.000 0.901 316 A N 4.227 127.038 122.820 -0.015 0.000 2.260 316 A HA 0.555 4.185 4.320 -1.151 0.000 0.314 316 A C 0.263 177.838 177.584 -0.014 0.000 1.257 316 A CA -0.676 51.353 52.037 -0.014 0.000 0.871 316 A CB 0.205 19.197 19.000 -0.013 0.000 1.166 316 A HN 0.442 nan 8.150 nan 0.000 0.522 317 M N 2.363 121.955 119.600 -0.013 0.000 2.314 317 M HA 0.483 4.272 4.480 -1.151 0.000 0.342 317 M C -0.290 176.006 176.300 -0.006 0.000 1.171 317 M CA 0.007 55.300 55.300 -0.011 0.000 1.098 317 M CB 0.740 33.331 32.600 -0.014 0.000 1.559 317 M HN 0.591 nan 8.290 nan 0.000 0.459 318 L N 0.345 121.567 121.223 -0.001 0.000 2.271 318 L HA 0.432 4.081 4.340 -1.151 0.000 0.265 318 L C 1.348 178.223 176.870 0.008 0.000 1.013 318 L CA -0.439 54.404 54.840 0.005 0.000 0.820 318 L CB 1.886 43.953 42.059 0.013 0.000 1.352 318 L HN 0.855 nan 8.230 nan 0.000 0.443 319 S N -1.525 114.181 115.700 0.010 0.000 2.474 319 S HA -0.128 3.651 4.470 -1.151 0.000 0.235 319 S C 1.395 176.000 174.600 0.008 0.000 0.997 319 S CA 0.710 58.913 58.200 0.004 0.000 0.949 319 S CB -0.815 62.385 63.200 -0.000 0.000 0.766 319 S HN 0.790 nan 8.310 nan 0.000 0.517 320 C N -0.108 119.205 119.300 0.021 0.000 2.626 320 C HA 0.389 4.158 4.460 -1.151 0.000 0.266 320 C C 1.249 176.258 174.990 0.031 0.000 1.317 320 C CA -0.584 58.454 59.018 0.033 0.000 1.716 320 C CB -1.013 26.769 27.740 0.070 0.000 1.819 320 C HN 0.323 nan 8.230 nan 0.000 0.578 321 D N 1.209 121.618 120.400 0.016 0.000 2.349 321 D HA -0.021 3.928 4.640 -1.151 0.000 0.214 321 D C 1.998 178.293 176.300 -0.009 0.000 1.063 321 D CA 0.366 54.369 54.000 0.005 0.000 0.847 321 D CB -0.176 40.621 40.800 -0.004 0.000 0.933 321 D HN 0.728 nan 8.370 nan 0.000 0.513 322 E N 1.338 121.535 120.200 -0.005 0.000 2.058 322 E HA -0.210 3.450 4.350 -1.151 0.000 0.194 322 E C 1.914 178.498 176.600 -0.027 0.000 0.997 322 E CA 1.242 57.633 56.400 -0.014 0.000 0.801 322 E CB 0.161 29.857 29.700 -0.006 0.000 0.746 322 E HN 0.138 nan 8.360 nan 0.000 0.450 323 A N 1.120 123.930 122.820 -0.017 0.000 1.898 323 A HA -0.055 3.574 4.320 -1.151 0.000 0.216 323 A C 2.406 179.942 177.584 -0.080 0.000 1.181 323 A CA 1.788 53.807 52.037 -0.030 0.000 0.620 323 A CB -0.781 18.224 19.000 0.009 0.000 0.819 323 A HN 0.433 nan 8.150 nan 0.000 0.442 324 A N -0.530 122.254 122.820 -0.060 0.000 1.902 324 A HA -0.019 3.611 4.320 -1.151 0.000 0.217 324 A C 2.232 179.740 177.584 -0.127 0.000 1.181 324 A CA 1.854 53.836 52.037 -0.092 0.000 0.623 324 A CB -0.930 18.041 19.000 -0.048 0.000 0.818 324 A HN 0.387 nan 8.150 nan 0.000 0.443 325 V N -0.041 119.818 119.914 -0.092 0.000 2.358 325 V HA -0.259 3.170 4.120 -1.151 0.000 0.246 325 V C 2.638 178.661 176.094 -0.119 0.000 1.047 325 V CA 2.204 64.449 62.300 -0.091 0.000 1.035 325 V CB -0.816 30.972 31.823 -0.058 0.000 0.658 325 V HN 0.524 nan 8.190 nan 0.000 0.452 326 R N -0.416 120.012 120.500 -0.121 0.000 2.081 326 R HA -0.128 3.521 4.340 -1.151 0.000 0.235 326 R C 2.253 178.403 176.300 -0.251 0.000 1.131 326 R CA 1.489 57.508 56.100 -0.135 0.000 0.960 326 R CB -0.617 29.626 30.300 -0.095 0.000 0.856 326 R HN 0.402 nan 8.270 nan 0.000 0.436 327 V N 0.383 120.063 119.914 -0.390 0.000 2.295 327 V HA -0.277 3.152 4.120 -1.151 0.000 0.246 327 V C 2.454 178.250 176.094 -0.496 0.000 1.049 327 V CA 2.144 63.997 62.300 -0.746 0.000 1.024 327 V CB -0.549 30.715 31.823 -0.932 0.000 0.648 327 V HN 0.390 nan 8.190 nan 0.000 0.447 328 S N -0.229 115.290 115.700 -0.301 0.000 2.370 328 S HA -0.244 3.535 4.470 -1.151 0.000 0.226 328 S C 2.164 176.685 174.600 -0.132 0.000 1.033 328 S CA 1.702 59.787 58.200 -0.191 0.000 1.011 328 S CB -0.277 62.837 63.200 -0.142 0.000 0.852 328 S HN 0.576 nan 8.310 nan 0.000 0.457 329 R N 0.297 120.723 120.500 -0.123 0.000 2.115 329 R HA 0.024 3.674 4.340 -1.151 0.000 0.230 329 R C 2.294 178.568 176.300 -0.044 0.000 1.111 329 R CA 1.184 57.242 56.100 -0.069 0.000 0.976 329 R CB -0.309 29.957 30.300 -0.058 0.000 0.870 329 R HN 0.404 nan 8.270 nan 0.000 0.445 330 E N 1.032 121.183 120.200 -0.081 0.000 2.072 330 E HA -0.101 3.558 4.350 -1.151 0.000 0.191 330 E C 2.048 178.702 176.600 0.091 0.000 0.985 330 E CA 0.946 57.351 56.400 0.009 0.000 0.801 330 E CB -0.146 29.542 29.700 -0.019 0.000 0.750 330 E HN 0.332 nan 8.360 nan 0.000 0.452 331 I N 0.844 121.446 120.570 0.054 0.000 2.179 331 I HA -0.270 3.209 4.170 -1.151 0.000 0.242 331 I C 2.582 178.764 176.117 0.108 0.000 1.088 331 I CA 1.309 62.698 61.300 0.148 0.000 1.357 331 I CB -0.254 37.816 38.000 0.117 0.000 1.051 331 I HN 0.140 nan 8.210 nan 0.000 0.409 332 E N 1.524 121.750 120.200 0.044 0.000 2.085 332 E HA -0.262 3.397 4.350 -1.151 0.000 0.194 332 E C 2.178 178.807 176.600 0.049 0.000 0.994 332 E CA 1.418 57.839 56.400 0.035 0.000 0.801 332 E CB 0.085 29.786 29.700 0.002 0.000 0.743 332 E HN 0.338 nan 8.360 nan 0.000 0.453 333 K N 0.142 120.574 120.400 0.052 0.000 2.032 333 K HA -0.155 3.474 4.320 -1.151 0.000 0.209 333 K C 2.317 178.964 176.600 0.078 0.000 1.048 333 K CA 1.448 57.770 56.287 0.059 0.000 0.927 333 K CB -0.212 32.324 32.500 0.061 0.000 0.712 333 K HN 0.246 nan 8.250 nan 0.000 0.441 334 L N 0.923 122.212 121.223 0.109 0.000 2.046 334 L HA -0.214 3.436 4.340 -1.151 0.000 0.208 334 L C 2.302 179.236 176.870 0.108 0.000 1.077 334 L CA 1.370 56.283 54.840 0.122 0.000 0.747 334 L CB -0.434 41.726 42.059 0.168 0.000 0.896 334 L HN 0.250 nan 8.230 nan 0.000 0.432 335 E N -0.190 120.076 120.200 0.110 0.000 2.058 335 E HA -0.283 3.377 4.350 -1.151 0.000 0.194 335 E C 2.286 178.921 176.600 0.059 0.000 0.997 335 E CA 1.424 57.879 56.400 0.091 0.000 0.801 335 E CB -0.067 29.682 29.700 0.081 0.000 0.746 335 E HN 0.527 nan 8.360 nan 0.000 0.450 336 Q N -0.031 119.799 119.800 0.049 0.000 2.119 336 Q HA -0.143 3.507 4.340 -1.151 0.000 0.201 336 Q C 2.137 178.160 176.000 0.039 0.000 0.972 336 Q CA 0.743 56.568 55.803 0.035 0.000 0.847 336 Q CB 0.045 28.800 28.738 0.028 0.000 0.903 336 Q HN 0.143 nan 8.270 nan 0.000 0.433 337 L N 0.724 121.976 121.223 0.049 0.000 2.042 337 L HA -0.223 3.426 4.340 -1.151 0.000 0.210 337 L C 2.243 179.142 176.870 0.049 0.000 1.076 337 L CA 1.931 56.801 54.840 0.050 0.000 0.749 337 L CB -0.553 41.542 42.059 0.060 0.000 0.893 337 L HN 0.248 nan 8.230 nan 0.000 0.432 338 E N -0.614 119.618 120.200 0.054 0.000 2.152 338 E HA -0.115 3.545 4.350 -1.151 0.000 0.192 338 E C 2.122 178.746 176.600 0.040 0.000 0.983 338 E CA 0.876 57.307 56.400 0.052 0.000 0.818 338 E CB -0.047 29.689 29.700 0.060 0.000 0.758 338 E HN 0.392 nan 8.360 nan 0.000 0.467 339 A N 0.441 123.281 122.820 0.034 0.000 2.168 339 A HA 0.112 3.741 4.320 -1.151 0.000 0.215 339 A C 2.177 179.774 177.584 0.021 0.000 1.152 339 A CA 1.166 53.216 52.037 0.022 0.000 0.716 339 A CB -0.435 18.573 19.000 0.013 0.000 0.794 339 A HN 0.379 nan 8.150 nan 0.000 0.465 340 A N -0.486 122.350 122.820 0.026 0.000 2.123 340 A HA 0.149 3.778 4.320 -1.151 0.000 0.214 340 A C 1.492 179.091 177.584 0.026 0.000 1.152 340 A CA 0.092 52.144 52.037 0.024 0.000 0.728 340 A CB 0.030 19.045 19.000 0.026 0.000 0.814 340 A HN 0.488 nan 8.150 nan 0.000 0.464 341 R N 0.000 120.519 120.500 0.031 0.000 2.786 341 R HA 0.000 3.649 4.340 -1.151 0.000 0.208 341 R CA 0.000 56.120 56.100 0.034 0.000 0.921 341 R CB 0.000 30.326 30.300 0.043 0.000 0.687 341 R HN 0.000 nan 8.270 nan 0.000 0.535