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 3f11_1_A DATA FIRST_RESID 45 DATA SEQUENCE QEINLYSSRH YNTDNELYAK FTAETGIKVN LIEGKADELL ERIKSEGANS DATA SEQUENCE PADVLLTVDL ARLWRAEEDG IFQPVQSEIL ETNVPEYLRS PDGMWFGFTK DATA SEQUENCE RARVIMYNKG KVKPEELSTY EELADPKWKG RVIIRSSSNE YNQSLVASLV DATA SEQUENCE VADGEESTLA WAKGFVSNFA REPQGNDTAQ IEAVSSGEAD LTLANTYYMG DATA SEQUENCE RLLESEDPAQ KAIAENVGVF FPNQEGRGTH VNVSGVGVVK TAPNREGAVK DATA SEQUENCE FIEFLVSEPA QAFLAQNNYE YPVLAGVPLN KSVASFGEFK SDTTSLDKLG DATA SEQUENCE PALAPATKIM NEAGWK 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 45 Q HA 0.000 nan 4.340 nan 0.000 0.214 45 Q C 0.000 175.992 176.000 -0.013 0.000 1.003 45 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 45 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 46 E N 2.076 122.276 120.200 -0.000 0.000 2.407 46 E HA 0.792 5.200 4.350 0.097 0.000 0.279 46 E C -1.015 175.585 176.600 0.000 0.000 1.012 46 E CA -0.913 55.488 56.400 0.002 0.000 0.800 46 E CB 2.158 31.852 29.700 -0.009 0.000 1.276 46 E HN 0.488 nan 8.360 nan 0.000 0.452 47 I N -0.898 119.658 120.570 -0.023 0.000 2.730 47 I HA 0.569 4.797 4.170 0.097 0.000 0.298 47 I C -1.317 174.738 176.117 -0.104 0.000 1.089 47 I CA -1.127 60.129 61.300 -0.072 0.000 1.041 47 I CB 2.323 40.241 38.000 -0.137 0.000 1.235 47 I HN 0.316 nan 8.210 nan 0.000 0.423 48 N N 5.193 123.849 118.700 -0.073 0.000 2.485 48 N HA 0.383 5.182 4.740 0.097 0.000 0.243 48 N C -1.176 174.334 175.510 0.000 0.000 0.987 48 N CA -0.333 52.714 53.050 -0.004 0.000 0.940 48 N CB 2.137 40.675 38.487 0.085 0.000 1.122 48 N HN 0.570 nan 8.380 nan 0.000 0.509 49 L N 3.599 124.776 121.223 -0.076 0.000 2.275 49 L HA 0.382 4.780 4.340 0.097 0.000 0.288 49 L C -1.319 175.646 176.870 0.159 0.000 1.046 49 L CA -0.441 54.336 54.840 -0.105 0.000 0.805 49 L CB 0.199 41.972 42.059 -0.476 0.000 1.193 49 L HN 0.302 nan 8.230 nan 0.000 0.426 50 Y N 3.815 124.074 120.300 -0.069 0.000 2.417 50 Y HA 0.556 5.164 4.550 0.097 0.000 0.336 50 Y C 0.272 176.200 175.900 0.046 0.000 0.961 50 Y CA -0.560 57.536 58.100 -0.006 0.000 1.215 50 Y CB 1.548 40.015 38.460 0.012 0.000 1.120 50 Y HN 0.647 nan 8.280 nan 0.000 0.499 51 S N 1.140 116.940 115.700 0.167 0.000 2.521 51 S HA 0.441 4.970 4.470 0.097 0.000 0.295 51 S C 0.429 175.139 174.600 0.183 0.000 1.098 51 S CA -0.383 57.940 58.200 0.205 0.000 0.999 51 S CB 0.899 64.248 63.200 0.247 0.000 1.034 51 S HN 0.581 nan 8.310 nan 0.000 0.483 52 S N 3.585 119.407 115.700 0.203 0.000 2.556 52 S HA 0.312 4.840 4.470 0.097 0.000 0.216 52 S C 0.580 175.308 174.600 0.212 0.000 0.970 52 S CA -0.480 57.821 58.200 0.168 0.000 0.912 52 S CB -0.158 63.128 63.200 0.143 0.000 0.790 52 S HN 0.699 nan 8.310 nan 0.000 0.504 53 R N 1.831 122.481 120.500 0.249 0.000 2.543 53 R HA 0.227 4.625 4.340 0.097 0.000 0.277 53 R C 0.055 176.375 176.300 0.033 0.000 1.074 53 R CA 0.163 56.380 56.100 0.195 0.000 1.076 53 R CB 0.138 30.651 30.300 0.354 0.000 0.993 53 R HN 0.713 nan 8.270 nan 0.000 0.459 54 H N -0.114 118.669 119.070 -0.479 0.000 2.676 54 H HA 0.268 4.882 4.556 0.097 0.000 0.238 54 H C -1.346 173.687 175.328 -0.492 0.000 1.276 54 H CA -0.637 55.184 56.048 -0.379 0.000 0.983 54 H CB -0.166 29.437 29.762 -0.265 0.000 2.000 54 H HN 0.408 nan 8.280 nan 0.000 0.584 55 Y N 0.615 120.868 120.300 -0.079 0.000 2.446 55 Y HA 0.174 4.781 4.550 0.096 0.000 0.338 55 Y C 1.020 176.923 175.900 0.006 0.000 1.055 55 Y CA -1.404 56.654 58.100 -0.070 0.000 1.101 55 Y CB 1.145 39.516 38.460 -0.148 0.000 1.221 55 Y HN 0.321 nan 8.280 nan 0.000 0.460 56 N N -1.420 117.392 118.700 0.187 0.000 2.571 56 N HA -0.124 4.674 4.740 0.097 0.000 0.189 56 N C 0.855 176.431 175.510 0.111 0.000 1.154 56 N CA 1.207 54.334 53.050 0.128 0.000 0.907 56 N CB -0.718 37.844 38.487 0.125 0.000 0.977 56 N HN 0.739 nan 8.380 nan 0.000 0.449 57 T N -4.718 109.909 114.554 0.121 0.000 3.044 57 T HA 0.114 4.522 4.350 0.097 0.000 0.250 57 T C 0.995 175.762 174.700 0.112 0.000 1.081 57 T CA -0.056 62.128 62.100 0.140 0.000 1.040 57 T CB 0.025 68.919 68.868 0.043 0.000 0.962 57 T HN -0.157 nan 8.240 nan 0.000 0.506 58 D N 2.154 122.554 120.400 -0.001 0.000 2.123 58 D HA -0.147 4.551 4.640 0.097 0.000 0.196 58 D C 2.066 177.993 176.300 -0.622 0.000 0.992 58 D CA 0.825 54.625 54.000 -0.332 0.000 0.833 58 D CB -0.461 40.214 40.800 -0.209 0.000 0.954 58 D HN 0.448 nan 8.370 nan 0.000 0.455 59 N N 0.957 119.528 118.700 -0.215 0.000 2.104 59 N HA -0.205 4.594 4.740 0.097 0.000 0.190 59 N C 1.676 177.146 175.510 -0.066 0.000 1.024 59 N CA 1.062 54.065 53.050 -0.078 0.000 0.853 59 N CB 0.063 38.569 38.487 0.033 0.000 1.008 59 N HN 0.275 nan 8.380 nan 0.000 0.424 60 E N 0.146 120.312 120.200 -0.056 0.000 2.150 60 E HA -0.158 4.250 4.350 0.097 0.000 0.193 60 E C 2.175 178.622 176.600 -0.255 0.000 0.985 60 E CA 0.371 56.714 56.400 -0.096 0.000 0.814 60 E CB -0.026 29.665 29.700 -0.016 0.000 0.752 60 E HN 0.246 nan 8.360 nan 0.000 0.466 61 L N 0.470 121.521 121.223 -0.287 0.000 1.989 61 L HA -0.226 4.172 4.340 0.097 0.000 0.211 61 L C 1.939 178.890 176.870 0.136 0.000 1.071 61 L CA 1.853 56.560 54.840 -0.221 0.000 0.749 61 L CB -0.801 41.214 42.059 -0.074 0.000 0.890 61 L HN 0.281 nan 8.230 nan 0.000 0.431 62 Y N -0.794 119.605 120.300 0.165 0.000 2.242 62 Y HA -0.180 4.428 4.550 0.097 0.000 0.291 62 Y C 2.520 178.496 175.900 0.127 0.000 1.137 62 Y CA 0.295 58.521 58.100 0.210 0.000 1.181 62 Y CB -0.569 37.986 38.460 0.158 0.000 0.989 62 Y HN 0.373 nan 8.280 nan 0.000 0.527 63 A N 0.841 123.765 122.820 0.174 0.000 1.902 63 A HA -0.182 4.196 4.320 0.097 0.000 0.217 63 A C 2.180 179.759 177.584 -0.008 0.000 1.181 63 A CA 1.398 53.472 52.037 0.061 0.000 0.623 63 A CB -0.359 18.650 19.000 0.015 0.000 0.818 63 A HN 0.234 nan 8.150 nan 0.000 0.443 64 K N -0.986 119.402 120.400 -0.021 0.000 2.063 64 K HA -0.172 4.206 4.320 0.097 0.000 0.208 64 K C 1.769 178.245 176.600 -0.207 0.000 1.048 64 K CA 1.522 57.792 56.287 -0.028 0.000 0.928 64 K CB -0.732 31.836 32.500 0.113 0.000 0.713 64 K HN 0.572 nan 8.250 nan 0.000 0.442 65 F N 2.630 122.216 119.950 -0.606 0.000 2.075 65 F HA -0.211 4.375 4.527 0.098 0.000 0.297 65 F C 2.175 177.692 175.800 -0.472 0.000 1.113 65 F CA 1.792 59.130 58.000 -1.104 0.000 1.218 65 F CB -0.730 37.845 39.000 -0.708 0.000 0.984 65 F HN -0.055 nan 8.300 nan 0.000 0.472 66 T N 0.758 115.084 114.554 -0.380 0.000 2.746 66 T HA -0.124 4.284 4.350 0.097 0.000 0.267 66 T C 2.199 176.706 174.700 -0.321 0.000 1.039 66 T CA 1.416 63.280 62.100 -0.393 0.000 1.142 66 T CB -0.864 67.927 68.868 -0.127 0.000 0.866 66 T HN 0.376 nan 8.240 nan 0.000 0.444 67 A N 1.130 123.819 122.820 -0.219 0.000 2.019 67 A HA -0.077 4.301 4.320 0.097 0.000 0.219 67 A C 2.153 179.633 177.584 -0.174 0.000 1.164 67 A CA 1.844 53.788 52.037 -0.155 0.000 0.644 67 A CB -0.400 18.543 19.000 -0.096 0.000 0.805 67 A HN 0.507 nan 8.150 nan 0.000 0.449 68 E N -0.378 119.672 120.200 -0.249 0.000 2.190 68 E HA -0.073 4.336 4.350 0.097 0.000 0.191 68 E C 1.796 178.244 176.600 -0.253 0.000 0.978 68 E CA 1.789 58.067 56.400 -0.202 0.000 0.839 68 E CB -0.095 29.512 29.700 -0.155 0.000 0.787 68 E HN 0.554 nan 8.360 nan 0.000 0.473 69 T N -4.590 109.701 114.554 -0.438 0.000 2.959 69 T HA 0.353 4.761 4.350 0.097 0.000 0.254 69 T C 1.558 176.054 174.700 -0.340 0.000 1.003 69 T CA 0.432 62.283 62.100 -0.415 0.000 0.950 69 T CB 0.532 69.011 68.868 -0.647 0.000 1.090 69 T HN 0.327 nan 8.240 nan 0.000 0.503 70 G N 1.795 110.392 108.800 -0.338 0.000 2.179 70 G HA2 -0.214 3.805 3.960 0.097 0.000 0.260 70 G HA3 -0.214 3.805 3.960 0.097 0.000 0.260 70 G C 0.026 174.793 174.900 -0.222 0.000 0.977 70 G CA 0.178 45.144 45.100 -0.224 0.000 0.641 70 G HN 0.678 nan 8.290 nan 0.000 0.533 71 I N 1.356 121.717 120.570 -0.348 0.000 2.396 71 I HA 0.250 4.478 4.170 0.097 0.000 0.289 71 I C 0.894 176.946 176.117 -0.108 0.000 1.056 71 I CA -0.461 60.713 61.300 -0.210 0.000 1.365 71 I CB 1.198 39.094 38.000 -0.174 0.000 1.407 71 I HN 0.102 nan 8.210 nan 0.000 0.509 72 K N 5.583 125.962 120.400 -0.035 0.000 2.295 72 K HA 0.341 4.719 4.320 0.097 0.000 0.270 72 K C -1.022 175.594 176.600 0.027 0.000 1.011 72 K CA -0.331 55.953 56.287 -0.006 0.000 0.953 72 K CB 0.928 33.418 32.500 -0.016 0.000 0.956 72 K HN 0.404 nan 8.250 nan 0.000 0.477 73 V N 5.038 124.962 119.914 0.016 0.000 2.350 73 V HA 0.182 4.361 4.120 0.097 0.000 0.285 73 V C -0.732 175.318 176.094 -0.072 0.000 1.014 73 V CA -1.052 61.210 62.300 -0.064 0.000 0.831 73 V CB 1.229 32.995 31.823 -0.095 0.000 1.000 73 V HN 0.773 nan 8.190 nan 0.000 0.433 74 N N 4.467 123.114 118.700 -0.087 0.000 2.422 74 N HA 0.450 5.248 4.740 0.097 0.000 0.266 74 N C -0.769 174.688 175.510 -0.088 0.000 1.007 74 N CA -0.395 52.621 53.050 -0.057 0.000 0.941 74 N CB 2.327 40.796 38.487 -0.031 0.000 1.115 74 N HN 0.507 nan 8.380 nan 0.000 0.492 75 L N 3.484 124.664 121.223 -0.070 0.000 2.317 75 L HA 0.608 5.006 4.340 0.097 0.000 0.281 75 L C -0.789 176.029 176.870 -0.086 0.000 1.024 75 L CA -0.393 54.399 54.840 -0.080 0.000 0.810 75 L CB 0.946 42.996 42.059 -0.015 0.000 1.240 75 L HN 0.436 nan 8.230 nan 0.000 0.427 76 I N 4.642 125.128 120.570 -0.140 0.000 2.468 76 I HA 0.359 4.587 4.170 0.097 0.000 0.284 76 I C -0.553 175.470 176.117 -0.156 0.000 1.038 76 I CA -0.446 60.706 61.300 -0.246 0.000 1.083 76 I CB 1.568 39.182 38.000 -0.643 0.000 1.223 76 I HN 0.636 nan 8.210 nan 0.000 0.443 77 E N 4.093 124.248 120.200 -0.075 0.000 2.222 77 E HA 0.850 5.259 4.350 0.097 0.000 0.267 77 E C -0.074 176.511 176.600 -0.024 0.000 0.963 77 E CA -0.811 55.586 56.400 -0.005 0.000 0.837 77 E CB 2.741 32.470 29.700 0.048 0.000 1.183 77 E HN 0.754 nan 8.360 nan 0.000 0.403 78 G N 0.790 109.596 108.800 0.009 0.000 2.313 78 G HA2 0.102 4.120 3.960 0.097 0.000 0.296 78 G HA3 0.102 4.120 3.960 0.097 0.000 0.296 78 G C -1.388 173.520 174.900 0.013 0.000 1.356 78 G CA -0.922 44.176 45.100 -0.003 0.000 0.833 78 G HN 0.142 nan 8.290 nan 0.000 0.552 79 K N 0.369 120.766 120.400 -0.005 0.000 2.237 79 K HA 0.538 4.916 4.320 0.097 0.000 0.270 79 K C 1.647 178.258 176.600 0.018 0.000 1.015 79 K CA 0.258 56.539 56.287 -0.011 0.000 0.949 79 K CB 1.426 33.903 32.500 -0.037 0.000 0.976 79 K HN 0.748 nan 8.250 nan 0.000 0.472 80 A N 3.353 126.189 122.820 0.028 0.000 1.881 80 A HA -0.274 4.104 4.320 0.097 0.000 0.219 80 A C 1.502 179.111 177.584 0.041 0.000 1.215 80 A CA 2.283 54.352 52.037 0.053 0.000 0.648 80 A CB -0.477 18.555 19.000 0.053 0.000 0.832 80 A HN 0.781 nan 8.150 nan 0.000 0.455 81 D N -0.563 119.848 120.400 0.018 0.000 2.158 81 D HA -0.142 4.556 4.640 0.097 0.000 0.197 81 D C 1.925 178.234 176.300 0.014 0.000 0.995 81 D CA 1.610 55.617 54.000 0.012 0.000 0.846 81 D CB -0.457 40.343 40.800 -0.000 0.000 0.941 81 D HN 0.725 nan 8.370 nan 0.000 0.456 82 E N 0.031 120.239 120.200 0.013 0.000 2.072 82 E HA -0.077 4.332 4.350 0.097 0.000 0.191 82 E C 2.349 178.971 176.600 0.037 0.000 0.985 82 E CA 0.410 56.819 56.400 0.014 0.000 0.801 82 E CB -0.042 29.659 29.700 0.001 0.000 0.750 82 E HN 0.264 nan 8.360 nan 0.000 0.452 83 L N 0.428 121.688 121.223 0.060 0.000 2.093 83 L HA -0.159 4.239 4.340 0.097 0.000 0.208 83 L C 2.491 179.438 176.870 0.129 0.000 1.085 83 L CA 0.401 55.319 54.840 0.130 0.000 0.755 83 L CB -0.312 41.847 42.059 0.167 0.000 0.904 83 L HN 0.203 nan 8.230 nan 0.000 0.435 84 L N -0.331 120.928 121.223 0.061 0.000 2.093 84 L HA -0.144 4.254 4.340 0.097 0.000 0.208 84 L C 2.532 179.402 176.870 0.000 0.000 1.085 84 L CA 1.732 56.575 54.840 0.006 0.000 0.755 84 L CB -0.594 41.453 42.059 -0.019 0.000 0.904 84 L HN 0.138 nan 8.230 nan 0.000 0.435 85 E N -0.141 120.068 120.200 0.014 0.000 2.072 85 E HA -0.251 4.158 4.350 0.097 0.000 0.191 85 E C 2.339 178.953 176.600 0.023 0.000 0.985 85 E CA 1.116 57.521 56.400 0.008 0.000 0.801 85 E CB -0.183 29.522 29.700 0.008 0.000 0.750 85 E HN 0.510 nan 8.360 nan 0.000 0.452 86 R N 0.643 121.176 120.500 0.055 0.000 2.070 86 R HA -0.107 4.292 4.340 0.097 0.000 0.233 86 R C 2.512 178.871 176.300 0.098 0.000 1.137 86 R CA 1.377 57.530 56.100 0.087 0.000 0.945 86 R CB -0.344 30.033 30.300 0.128 0.000 0.845 86 R HN 0.097 nan 8.270 nan 0.000 0.430 87 I N 1.044 121.672 120.570 0.096 0.000 2.163 87 I HA -0.315 3.913 4.170 0.097 0.000 0.243 87 I C 2.325 178.420 176.117 -0.038 0.000 1.085 87 I CA 1.656 62.950 61.300 -0.009 0.000 1.347 87 I CB -0.293 37.637 38.000 -0.115 0.000 1.044 87 I HN 0.230 nan 8.210 nan 0.000 0.408 88 K N 0.629 121.005 120.400 -0.040 0.000 2.097 88 K HA -0.146 4.232 4.320 0.097 0.000 0.206 88 K C 2.229 178.815 176.600 -0.025 0.000 1.049 88 K CA 1.878 58.138 56.287 -0.046 0.000 0.933 88 K CB -0.265 32.205 32.500 -0.050 0.000 0.717 88 K HN 0.425 nan 8.250 nan 0.000 0.442 89 S N 0.867 116.563 115.700 -0.007 0.000 2.481 89 S HA -0.061 4.467 4.470 0.097 0.000 0.231 89 S C 1.526 176.128 174.600 0.004 0.000 0.996 89 S CA 0.651 58.850 58.200 -0.001 0.000 0.942 89 S CB -0.043 63.161 63.200 0.006 0.000 0.768 89 S HN 0.276 nan 8.310 nan 0.000 0.520 90 E N 1.268 121.474 120.200 0.010 0.000 2.481 90 E HA 0.317 4.725 4.350 0.097 0.000 0.195 90 E C 1.240 177.839 176.600 -0.003 0.000 1.047 90 E CA 0.126 56.535 56.400 0.015 0.000 0.867 90 E CB -0.190 29.534 29.700 0.040 0.000 0.858 90 E HN 0.688 nan 8.360 nan 0.000 0.513 91 G N 0.850 109.641 108.800 -0.016 0.000 2.693 91 G HA2 -0.316 3.702 3.960 0.097 0.000 0.226 91 G HA3 -0.316 3.702 3.960 0.097 0.000 0.226 91 G C 0.675 175.557 174.900 -0.029 0.000 1.354 91 G CA -0.291 44.796 45.100 -0.021 0.000 0.873 91 G HN 0.285 nan 8.290 nan 0.000 0.562 92 A N -0.660 122.145 122.820 -0.025 0.000 2.172 92 A HA 0.115 4.494 4.320 0.097 0.000 0.216 92 A C 1.686 179.255 177.584 -0.023 0.000 1.154 92 A CA 1.979 54.000 52.037 -0.026 0.000 0.701 92 A CB -0.259 18.730 19.000 -0.020 0.000 0.789 92 A HN 0.653 nan 8.150 nan 0.000 0.465 93 N N -0.040 118.649 118.700 -0.018 0.000 2.273 93 N HA 0.067 4.865 4.740 0.097 0.000 0.231 93 N C 0.103 175.605 175.510 -0.013 0.000 1.134 93 N CA 0.159 53.201 53.050 -0.014 0.000 0.856 93 N CB 0.437 38.920 38.487 -0.007 0.000 1.068 93 N HN 0.305 nan 8.380 nan 0.000 0.510 94 S N 1.619 117.304 115.700 -0.025 0.000 2.558 94 S HA 0.110 4.638 4.470 0.097 0.000 0.288 94 S C -1.341 173.239 174.600 -0.034 0.000 1.318 94 S CA -0.715 57.470 58.200 -0.025 0.000 1.056 94 S CB 1.077 64.236 63.200 -0.068 0.000 0.853 94 S HN 0.020 nan 8.310 nan 0.000 0.505 95 P HA 0.157 nan 4.420 nan 0.000 0.225 95 P C -0.067 177.201 177.300 -0.052 0.000 1.156 95 P CA 0.487 63.598 63.100 0.018 0.000 0.787 95 P CB -0.114 31.646 31.700 0.099 0.000 0.802 96 A N 0.793 123.466 122.820 -0.246 0.000 2.563 96 A HA -0.100 4.279 4.320 0.097 0.000 0.256 96 A C 1.108 178.534 177.584 -0.263 0.000 1.056 96 A CA 0.840 52.537 52.037 -0.566 0.000 0.775 96 A CB -0.339 18.004 19.000 -1.096 0.000 0.973 96 A HN 0.079 nan 8.150 nan 0.000 0.516 97 D N 1.123 121.420 120.400 -0.171 0.000 2.431 97 D HA 0.172 4.871 4.640 0.097 0.000 0.235 97 D C 0.028 176.302 176.300 -0.042 0.000 0.980 97 D CA 1.142 55.092 54.000 -0.083 0.000 0.912 97 D CB 0.544 41.300 40.800 -0.072 0.000 1.056 97 D HN 0.318 nan 8.370 nan 0.000 0.494 98 V N 1.544 121.423 119.914 -0.059 0.000 2.789 98 V HA 0.353 4.531 4.120 0.097 0.000 0.311 98 V C -0.997 175.151 176.094 0.090 0.000 1.073 98 V CA -0.934 61.392 62.300 0.043 0.000 0.921 98 V CB 2.902 34.726 31.823 0.002 0.000 1.009 98 V HN -0.055 nan 8.190 nan 0.000 0.426 99 L N 5.102 126.467 121.223 0.236 0.000 2.325 99 L HA 0.689 5.087 4.340 0.097 0.000 0.281 99 L C -1.045 176.025 176.870 0.333 0.000 1.004 99 L CA -0.024 54.986 54.840 0.283 0.000 0.823 99 L CB 1.231 43.493 42.059 0.340 0.000 1.236 99 L HN 0.682 nan 8.230 nan 0.000 0.415 100 L N 5.106 126.512 121.223 0.305 0.000 2.341 100 L HA 0.775 5.173 4.340 0.097 0.000 0.278 100 L C -0.253 176.805 176.870 0.314 0.000 1.005 100 L CA -0.098 54.953 54.840 0.352 0.000 0.818 100 L CB 1.947 44.239 42.059 0.387 0.000 1.259 100 L HN 0.867 nan 8.230 nan 0.000 0.418 101 T N 0.485 115.219 114.554 0.301 0.000 2.888 101 T HA 0.530 4.938 4.350 0.097 0.000 0.288 101 T C -0.010 174.826 174.700 0.227 0.000 1.063 101 T CA -0.272 61.967 62.100 0.233 0.000 1.010 101 T CB 1.758 70.727 68.868 0.168 0.000 1.214 101 T HN 0.415 nan 8.240 nan 0.000 0.533 102 V N -1.541 118.515 119.914 0.237 0.000 2.838 102 V HA 0.613 4.792 4.120 0.097 0.000 0.363 102 V C -0.711 175.578 176.094 0.325 0.000 1.324 102 V CA -0.355 62.121 62.300 0.293 0.000 1.220 102 V CB -0.886 31.231 31.823 0.491 0.000 1.328 102 V HN 1.043 nan 8.190 nan 0.000 0.595 103 D N -0.415 120.099 120.400 0.189 0.000 2.937 103 D HA 0.323 5.021 4.640 0.097 0.000 0.215 103 D C 0.278 176.600 176.300 0.037 0.000 1.274 103 D CA -0.527 53.569 54.000 0.160 0.000 0.869 103 D CB 2.262 43.165 40.800 0.172 0.000 1.675 103 D HN 0.065 nan 8.370 nan 0.000 0.538 104 L N 3.307 124.528 121.223 -0.003 0.000 2.109 104 L HA 0.141 4.539 4.340 0.097 0.000 0.207 104 L C 2.016 178.809 176.870 -0.129 0.000 1.086 104 L CA 1.661 56.417 54.840 -0.140 0.000 0.760 104 L CB -0.157 41.846 42.059 -0.093 0.000 0.910 104 L HN 0.612 nan 8.230 nan 0.000 0.437 105 A N -0.089 122.726 122.820 -0.008 0.000 1.933 105 A HA -0.237 4.141 4.320 0.097 0.000 0.218 105 A C 2.198 179.857 177.584 0.125 0.000 1.175 105 A CA 1.589 53.654 52.037 0.047 0.000 0.628 105 A CB -0.459 18.558 19.000 0.027 0.000 0.814 105 A HN 0.374 nan 8.150 nan 0.000 0.444 106 R N -0.433 120.111 120.500 0.073 0.000 2.115 106 R HA 0.085 4.484 4.340 0.097 0.000 0.230 106 R C 1.929 178.264 176.300 0.059 0.000 1.111 106 R CA 0.901 57.050 56.100 0.081 0.000 0.976 106 R CB -0.684 29.656 30.300 0.067 0.000 0.870 106 R HN 0.584 nan 8.270 nan 0.000 0.445 107 L N -1.586 119.612 121.223 -0.042 0.000 2.093 107 L HA -0.164 4.234 4.340 0.097 0.000 0.208 107 L C 2.012 178.797 176.870 -0.141 0.000 1.085 107 L CA 1.162 55.905 54.840 -0.161 0.000 0.755 107 L CB -0.402 41.272 42.059 -0.641 0.000 0.904 107 L HN 0.338 nan 8.230 nan 0.000 0.435 108 W N 1.091 122.227 121.300 -0.274 0.000 2.355 108 W HA -0.194 4.527 4.660 0.101 0.000 0.309 108 W C 2.689 179.227 176.519 0.032 0.000 1.206 108 W CA 1.365 58.673 57.345 -0.062 0.000 1.284 108 W CB -0.116 29.326 29.460 -0.031 0.000 1.145 108 W HN -0.102 nan 8.180 nan 0.000 0.502 109 R N 0.037 120.615 120.500 0.130 0.000 2.120 109 R HA -0.126 4.272 4.340 0.097 0.000 0.234 109 R C 2.296 178.485 176.300 -0.184 0.000 1.123 109 R CA 1.354 57.395 56.100 -0.098 0.000 0.975 109 R CB -0.863 29.512 30.300 0.124 0.000 0.866 109 R HN 0.311 nan 8.270 nan 0.000 0.446 110 A N 1.179 123.938 122.820 -0.101 0.000 1.873 110 A HA -0.202 4.176 4.320 0.097 0.000 0.215 110 A C 2.040 179.484 177.584 -0.233 0.000 1.186 110 A CA 1.378 53.294 52.037 -0.203 0.000 0.616 110 A CB -0.397 18.478 19.000 -0.209 0.000 0.823 110 A HN 0.395 nan 8.150 nan 0.000 0.442 111 E N -0.403 119.808 120.200 0.018 0.000 2.110 111 E HA -0.218 4.190 4.350 0.097 0.000 0.193 111 E C 1.776 178.300 176.600 -0.127 0.000 0.988 111 E CA 1.165 57.649 56.400 0.141 0.000 0.804 111 E CB -0.103 29.838 29.700 0.402 0.000 0.745 111 E HN 0.518 nan 8.360 nan 0.000 0.458 112 E N 0.848 120.824 120.200 -0.373 0.000 2.085 112 E HA -0.169 4.239 4.350 0.097 0.000 0.194 112 E C 1.230 177.674 176.600 -0.259 0.000 0.994 112 E CA 1.046 57.175 56.400 -0.452 0.000 0.801 112 E CB -0.161 29.043 29.700 -0.827 0.000 0.743 112 E HN 0.332 nan 8.360 nan 0.000 0.453 113 D N -0.443 119.819 120.400 -0.231 0.000 2.324 113 D HA 0.081 4.779 4.640 0.097 0.000 0.235 113 D C 0.654 176.865 176.300 -0.148 0.000 1.095 113 D CA 0.620 54.520 54.000 -0.166 0.000 0.871 113 D CB -0.039 40.667 40.800 -0.157 0.000 0.906 113 D HN 0.239 nan 8.370 nan 0.000 0.522 114 G N 1.889 110.607 108.800 -0.137 0.000 2.323 114 G HA2 -0.322 3.696 3.960 0.097 0.000 0.292 114 G HA3 -0.322 3.696 3.960 0.097 0.000 0.292 114 G C 1.002 175.821 174.900 -0.136 0.000 1.040 114 G CA 0.742 45.784 45.100 -0.097 0.000 0.942 114 G HN 0.531 nan 8.290 nan 0.000 0.506 115 I N -3.262 117.146 120.570 -0.270 0.000 3.226 115 I HA 0.529 4.757 4.170 0.097 0.000 0.277 115 I C 0.959 176.867 176.117 -0.348 0.000 1.243 115 I CA -0.163 60.913 61.300 -0.373 0.000 1.459 115 I CB 0.053 37.720 38.000 -0.555 0.000 1.093 115 I HN 0.123 nan 8.210 nan 0.000 0.453 116 F N 1.941 121.899 119.950 0.014 0.000 2.450 116 F HA 0.534 5.119 4.527 0.097 0.000 0.328 116 F C 0.346 176.162 175.800 0.025 0.000 1.068 116 F CA -0.978 57.045 58.000 0.039 0.000 1.007 116 F CB 1.043 40.096 39.000 0.089 0.000 1.251 116 F HN 0.056 nan 8.300 nan 0.000 0.492 117 Q N 0.875 120.838 119.800 0.272 0.000 2.377 117 Q HA 0.574 4.973 4.340 0.097 0.000 0.271 117 Q C -3.045 173.034 176.000 0.132 0.000 1.077 117 Q CA -2.486 53.406 55.803 0.147 0.000 0.820 117 Q CB 1.854 30.654 28.738 0.103 0.000 1.347 117 Q HN 0.201 nan 8.270 nan 0.000 0.444 118 P HA 0.058 nan 4.420 nan 0.000 0.268 118 P C -1.133 176.224 177.300 0.095 0.000 1.205 118 P CA -0.118 63.022 63.100 0.067 0.000 0.771 118 P CB 0.735 32.457 31.700 0.037 0.000 0.858 119 V N 3.655 123.657 119.914 0.147 0.000 2.577 119 V HA 0.361 4.540 4.120 0.097 0.000 0.303 119 V C -0.366 175.807 176.094 0.132 0.000 1.042 119 V CA -0.432 61.952 62.300 0.141 0.000 0.872 119 V CB 1.832 33.754 31.823 0.165 0.000 0.998 119 V HN 0.371 nan 8.190 nan 0.000 0.423 120 Q N 3.473 123.304 119.800 0.052 0.000 2.381 120 Q HA 0.604 5.002 4.340 0.097 0.000 0.263 120 Q C -0.815 175.175 176.000 -0.016 0.000 1.030 120 Q CA 0.129 55.949 55.803 0.029 0.000 0.772 120 Q CB 1.716 30.467 28.738 0.022 0.000 1.232 120 Q HN 0.767 nan 8.270 nan 0.000 0.476 121 S N 3.315 118.982 115.700 -0.055 0.000 2.561 121 S HA 0.382 4.910 4.470 0.097 0.000 0.303 121 S C 0.361 174.917 174.600 -0.074 0.000 1.110 121 S CA -0.584 57.564 58.200 -0.086 0.000 1.034 121 S CB 0.844 63.945 63.200 -0.166 0.000 1.010 121 S HN 0.606 nan 8.310 nan 0.000 0.482 122 E N 3.313 123.483 120.200 -0.050 0.000 2.077 122 E HA -0.114 4.294 4.350 0.097 0.000 0.193 122 E C 1.670 178.240 176.600 -0.051 0.000 0.989 122 E CA 0.949 57.326 56.400 -0.039 0.000 0.800 122 E CB -0.383 29.300 29.700 -0.027 0.000 0.746 122 E HN 0.721 nan 8.360 nan 0.000 0.452 123 I N 0.964 121.495 120.570 -0.066 0.000 2.286 123 I HA -0.203 4.025 4.170 0.097 0.000 0.248 123 I C 2.135 178.192 176.117 -0.100 0.000 1.115 123 I CA 1.025 62.281 61.300 -0.073 0.000 1.392 123 I CB -0.196 37.760 38.000 -0.072 0.000 1.065 123 I HN -0.003 nan 8.210 nan 0.000 0.418 124 L N -0.122 121.007 121.223 -0.157 0.000 2.056 124 L HA -0.199 4.199 4.340 0.097 0.000 0.207 124 L C 2.510 179.327 176.870 -0.089 0.000 1.078 124 L CA 1.780 56.490 54.840 -0.217 0.000 0.749 124 L CB -0.801 40.954 42.059 -0.506 0.000 0.901 124 L HN 0.349 nan 8.230 nan 0.000 0.433 125 E N -0.277 119.892 120.200 -0.052 0.000 2.072 125 E HA -0.189 4.220 4.350 0.097 0.000 0.191 125 E C 1.986 178.581 176.600 -0.008 0.000 0.985 125 E CA 1.713 58.111 56.400 -0.002 0.000 0.801 125 E CB 0.170 29.870 29.700 0.000 0.000 0.750 125 E HN 0.359 nan 8.360 nan 0.000 0.452 126 T N 0.612 115.153 114.554 -0.021 0.000 2.851 126 T HA -0.048 4.360 4.350 0.097 0.000 0.262 126 T C 1.466 176.155 174.700 -0.018 0.000 1.043 126 T CA 1.137 63.227 62.100 -0.017 0.000 1.140 126 T CB -0.161 68.695 68.868 -0.020 0.000 0.872 126 T HN 0.128 nan 8.240 nan 0.000 0.446 127 N N 0.638 119.320 118.700 -0.030 0.000 2.300 127 N HA 0.031 4.830 4.740 0.097 0.000 0.179 127 N C 0.198 175.696 175.510 -0.019 0.000 1.016 127 N CA 0.307 53.340 53.050 -0.029 0.000 0.876 127 N CB -0.027 38.432 38.487 -0.047 0.000 0.979 127 N HN 0.188 nan 8.380 nan 0.000 0.432 128 V N 2.747 122.655 119.914 -0.010 0.000 2.383 128 V HA 0.297 4.475 4.120 0.097 0.000 0.275 128 V C -2.173 173.909 176.094 -0.021 0.000 1.036 128 V CA -1.876 60.425 62.300 0.002 0.000 0.889 128 V CB 1.459 33.327 31.823 0.075 0.000 0.985 128 V HN -0.031 nan 8.190 nan 0.000 0.459 129 P HA 0.027 nan 4.420 nan 0.000 0.266 129 P C 0.957 178.198 177.300 -0.099 0.000 1.195 129 P CA 0.187 63.240 63.100 -0.079 0.000 0.768 129 P CB 0.693 32.288 31.700 -0.175 0.000 0.838 130 E N 2.931 123.139 120.200 0.013 0.000 2.097 130 E HA -0.269 4.140 4.350 0.097 0.000 0.196 130 E C 1.239 177.850 176.600 0.018 0.000 1.000 130 E CA 1.416 57.826 56.400 0.016 0.000 0.804 130 E CB -0.380 29.352 29.700 0.054 0.000 0.740 130 E HN 0.651 nan 8.360 nan 0.000 0.454 131 Y N -0.909 119.399 120.300 0.012 0.000 2.616 131 Y HA 0.112 4.721 4.550 0.097 0.000 0.296 131 Y C 1.247 177.194 175.900 0.079 0.000 1.154 131 Y CA 0.313 58.433 58.100 0.032 0.000 1.325 131 Y CB -0.069 38.408 38.460 0.028 0.000 1.007 131 Y HN -0.033 nan 8.280 nan 0.000 0.542 132 L N 2.067 123.050 121.223 -0.400 0.000 2.769 132 L HA 0.334 4.733 4.340 0.097 0.000 0.240 132 L C 0.019 176.910 176.870 0.035 0.000 1.163 132 L CA -0.229 54.481 54.840 -0.216 0.000 0.962 132 L CB 0.020 41.837 42.059 -0.404 0.000 1.258 132 L HN 0.231 nan 8.230 nan 0.000 0.513 133 R N -1.788 118.617 120.500 -0.158 0.000 2.774 133 R HA 0.454 4.852 4.340 0.097 0.000 0.272 133 R C -0.499 175.167 176.300 -1.058 0.000 1.000 133 R CA -0.649 55.125 56.100 -0.545 0.000 0.906 133 R CB 1.349 31.503 30.300 -0.244 0.000 1.227 133 R HN -0.120 nan 8.270 nan 0.000 0.468 134 S N 1.092 115.662 115.700 -1.883 0.000 2.537 134 S HA 0.102 4.630 4.470 0.097 0.000 0.286 134 S C -1.535 172.644 174.600 -0.701 0.000 1.299 134 S CA -1.012 56.295 58.200 -1.489 0.000 1.067 134 S CB 0.584 62.764 63.200 -1.699 0.000 0.864 134 S HN 0.534 nan 8.310 nan 0.000 0.494 135 P HA -0.036 nan 4.420 nan 0.000 0.221 135 P C 0.093 177.285 177.300 -0.180 0.000 1.145 135 P CA 1.078 64.054 63.100 -0.206 0.000 0.795 135 P CB 0.095 31.731 31.700 -0.107 0.000 0.775 136 D N -1.804 118.461 120.400 -0.226 0.000 2.463 136 D HA 0.162 4.860 4.640 0.097 0.000 0.224 136 D C 0.985 177.178 176.300 -0.178 0.000 1.174 136 D CA 0.160 54.070 54.000 -0.150 0.000 0.829 136 D CB -0.065 40.676 40.800 -0.098 0.000 0.993 136 D HN 0.059 nan 8.370 nan 0.000 0.497 137 G N 1.997 110.621 108.800 -0.293 0.000 2.283 137 G HA2 -0.317 3.701 3.960 0.097 0.000 0.280 137 G HA3 -0.317 3.701 3.960 0.097 0.000 0.280 137 G C 1.165 175.859 174.900 -0.343 0.000 1.029 137 G CA 0.281 45.225 45.100 -0.259 0.000 0.840 137 G HN 0.194 nan 8.290 nan 0.000 0.505 138 M N -1.466 117.802 119.600 -0.553 0.000 2.287 138 M HA 0.240 4.778 4.480 0.097 0.000 0.266 138 M C 1.343 177.293 176.300 -0.584 0.000 1.079 138 M CA 1.135 56.227 55.300 -0.345 0.000 1.146 138 M CB -0.745 31.794 32.600 -0.101 0.000 1.374 138 M HN 0.793 nan 8.290 nan 0.000 0.435 139 W N -1.409 119.346 121.300 -0.908 0.000 3.074 139 W HA 0.579 5.297 4.660 0.097 0.000 0.332 139 W C -2.331 173.518 176.519 -1.117 0.000 1.253 139 W CA -1.330 55.489 57.345 -0.877 0.000 1.180 139 W CB 0.547 29.608 29.460 -0.665 0.000 1.445 139 W HN -0.185 nan 8.180 nan 0.000 0.573 140 F N 0.909 121.049 119.950 0.317 0.000 2.596 140 F HA 0.610 5.195 4.527 0.097 0.000 0.311 140 F C 0.603 176.607 175.800 0.341 0.000 1.116 140 F CA -1.030 57.119 58.000 0.247 0.000 0.957 140 F CB 1.764 40.804 39.000 0.068 0.000 1.250 140 F HN 0.516 nan 8.300 nan 0.000 0.444 141 G N 0.763 109.817 108.800 0.424 0.000 2.395 141 G HA2 0.438 4.456 3.960 0.097 0.000 0.283 141 G HA3 0.438 4.456 3.960 0.097 0.000 0.283 141 G C -0.342 174.697 174.900 0.233 0.000 1.178 141 G CA -0.426 44.817 45.100 0.238 0.000 0.837 141 G HN 0.757 nan 8.290 nan 0.000 0.518 142 F N -0.196 119.792 119.950 0.064 0.000 2.767 142 F HA 0.414 5.000 4.527 0.099 0.000 0.323 142 F C 0.603 176.392 175.800 -0.019 0.000 1.091 142 F CA -0.020 57.981 58.000 0.002 0.000 1.192 142 F CB 0.424 39.404 39.000 -0.033 0.000 1.056 142 F HN 0.577 nan 8.300 nan 0.000 0.571 143 T N -1.277 113.035 114.554 -0.404 0.000 2.843 143 T HA 0.650 5.058 4.350 0.097 0.000 0.302 143 T C -1.309 173.289 174.700 -0.169 0.000 1.232 143 T CA -0.816 61.126 62.100 -0.263 0.000 1.009 143 T CB 2.903 71.547 68.868 -0.374 0.000 1.254 143 T HN 0.162 nan 8.240 nan 0.000 0.504 144 K N 0.798 121.188 120.400 -0.017 0.000 2.375 144 K HA 0.771 5.149 4.320 0.097 0.000 0.249 144 K C -0.734 176.011 176.600 0.241 0.000 0.942 144 K CA -1.008 55.335 56.287 0.093 0.000 0.806 144 K CB 1.749 34.333 32.500 0.139 0.000 1.227 144 K HN 0.771 nan 8.250 nan 0.000 0.430 145 R N 0.559 121.203 120.500 0.240 0.000 2.651 145 R HA 0.738 5.137 4.340 0.097 0.000 0.278 145 R C -1.607 174.859 176.300 0.277 0.000 1.010 145 R CA -0.956 55.350 56.100 0.343 0.000 0.896 145 R CB 1.585 32.077 30.300 0.320 0.000 1.211 145 R HN 0.584 nan 8.270 nan 0.000 0.456 146 A N 2.672 125.703 122.820 0.351 0.000 2.317 146 A HA 0.575 4.953 4.320 0.097 0.000 0.327 146 A C -0.408 177.259 177.584 0.139 0.000 1.178 146 A CA -0.888 51.287 52.037 0.229 0.000 0.817 146 A CB 0.997 20.147 19.000 0.250 0.000 1.189 146 A HN 0.721 nan 8.150 nan 0.000 0.489 147 R N 1.985 122.587 120.500 0.169 0.000 2.204 147 R HA 0.478 4.876 4.340 0.097 0.000 0.341 147 R C -0.388 176.049 176.300 0.229 0.000 1.035 147 R CA -0.149 56.061 56.100 0.184 0.000 0.887 147 R CB 0.322 30.786 30.300 0.273 0.000 1.114 147 R HN 0.745 nan 8.270 nan 0.000 0.473 148 V N 1.717 121.670 119.914 0.065 0.000 3.166 148 V HA 0.591 4.769 4.120 0.097 0.000 0.317 148 V C 0.162 176.241 176.094 -0.025 0.000 1.136 148 V CA -1.172 61.102 62.300 -0.045 0.000 1.035 148 V CB 1.738 33.326 31.823 -0.393 0.000 1.110 148 V HN 0.539 nan 8.190 nan 0.000 0.450 149 I N 2.145 122.686 120.570 -0.048 0.000 2.416 149 I HA 0.355 4.583 4.170 0.097 0.000 0.288 149 I C 0.079 176.182 176.117 -0.024 0.000 1.051 149 I CA 0.202 61.503 61.300 0.000 0.000 1.375 149 I CB 1.054 39.064 38.000 0.017 0.000 1.407 149 I HN 0.507 nan 8.210 nan 0.000 0.516 150 M N 7.883 127.454 119.600 -0.048 0.000 2.181 150 M HA 0.380 4.918 4.480 0.097 0.000 0.323 150 M C -1.177 175.081 176.300 -0.070 0.000 1.004 150 M CA -0.707 54.513 55.300 -0.134 0.000 0.941 150 M CB 1.555 34.048 32.600 -0.177 0.000 1.579 150 M HN 0.440 nan 8.290 nan 0.000 0.427 151 Y N 0.583 120.800 120.300 -0.138 0.000 2.536 151 Y HA 0.545 5.157 4.550 0.104 0.000 0.347 151 Y C -0.501 175.352 175.900 -0.079 0.000 1.000 151 Y CA -1.391 56.636 58.100 -0.121 0.000 1.051 151 Y CB 0.836 39.208 38.460 -0.146 0.000 1.259 151 Y HN 0.606 nan 8.280 nan 0.000 0.468 152 N N 2.807 121.554 118.700 0.078 0.000 2.420 152 N HA 0.027 4.825 4.740 0.097 0.000 0.262 152 N C 0.251 175.850 175.510 0.149 0.000 1.144 152 N CA 0.089 53.157 53.050 0.031 0.000 0.952 152 N CB 0.923 39.436 38.487 0.044 0.000 1.081 152 N HN 0.911 nan 8.380 nan 0.000 0.480 153 K N 2.611 123.038 120.400 0.045 0.000 2.152 153 K HA -0.125 4.253 4.320 0.097 0.000 0.206 153 K C 1.696 178.373 176.600 0.127 0.000 1.048 153 K CA 1.538 57.907 56.287 0.136 0.000 0.933 153 K CB -0.024 32.495 32.500 0.032 0.000 0.721 153 K HN 0.646 nan 8.250 nan 0.000 0.447 154 G N 1.121 109.967 108.800 0.075 0.000 2.464 154 G HA2 -0.160 3.858 3.960 0.097 0.000 0.217 154 G HA3 -0.160 3.858 3.960 0.097 0.000 0.217 154 G C 1.434 176.373 174.900 0.065 0.000 1.138 154 G CA 0.372 45.507 45.100 0.058 0.000 0.793 154 G HN 0.082 nan 8.290 nan 0.000 0.539 155 K N -0.473 119.979 120.400 0.087 0.000 2.354 155 K HA 0.286 4.665 4.320 0.097 0.000 0.194 155 K C -0.158 176.509 176.600 0.112 0.000 1.045 155 K CA 0.170 56.509 56.287 0.087 0.000 1.026 155 K CB 1.492 34.045 32.500 0.089 0.000 0.866 155 K HN 0.185 nan 8.250 nan 0.000 0.530 156 V N 1.907 121.907 119.914 0.144 0.000 2.638 156 V HA 0.295 4.473 4.120 0.097 0.000 0.306 156 V C -0.558 175.520 176.094 -0.028 0.000 1.052 156 V CA -1.054 61.298 62.300 0.087 0.000 0.885 156 V CB 2.455 34.325 31.823 0.080 0.000 0.999 156 V HN -0.040 nan 8.190 nan 0.000 0.424 157 K N 4.496 124.834 120.400 -0.103 0.000 2.138 157 K HA 0.419 4.797 4.320 0.097 0.000 0.263 157 K C -1.889 174.514 176.600 -0.330 0.000 0.965 157 K CA -1.732 54.474 56.287 -0.135 0.000 0.868 157 K CB 2.057 34.524 32.500 -0.054 0.000 1.083 157 K HN 0.290 nan 8.250 nan 0.000 0.443 158 P HA -0.268 nan 4.420 nan 0.000 0.217 158 P C 0.665 177.774 177.300 -0.318 0.000 1.148 158 P CA 1.315 64.174 63.100 -0.401 0.000 0.828 158 P CB 0.135 31.836 31.700 0.001 0.000 0.783 159 E N 0.381 120.496 120.200 -0.143 0.000 2.333 159 E HA -0.194 4.214 4.350 0.097 0.000 0.198 159 E C 1.312 177.846 176.600 -0.109 0.000 1.007 159 E CA 0.952 57.306 56.400 -0.077 0.000 0.845 159 E CB -0.766 28.916 29.700 -0.029 0.000 0.766 159 E HN 0.359 nan 8.360 nan 0.000 0.507 160 E N 0.501 120.610 120.200 -0.153 0.000 2.481 160 E HA 0.125 4.533 4.350 0.097 0.000 0.195 160 E C 0.190 176.760 176.600 -0.051 0.000 1.047 160 E CA -0.003 56.361 56.400 -0.060 0.000 0.867 160 E CB 0.237 29.951 29.700 0.022 0.000 0.858 160 E HN 0.293 nan 8.360 nan 0.000 0.513 161 L N -0.228 120.767 121.223 -0.380 0.000 2.334 161 L HA 0.299 4.698 4.340 0.097 0.000 0.270 161 L C 0.842 177.468 176.870 -0.408 0.000 1.018 161 L CA -0.307 54.174 54.840 -0.598 0.000 0.811 161 L CB 1.731 42.927 42.059 -1.438 0.000 1.271 161 L HN 0.001 nan 8.230 nan 0.000 0.443 162 S N -1.220 114.413 115.700 -0.113 0.000 5.084 162 S HA 0.177 4.706 4.470 0.097 0.000 0.156 162 S C 0.279 174.977 174.600 0.162 0.000 1.073 162 S CA 0.381 58.673 58.200 0.153 0.000 1.336 162 S CB 0.565 63.820 63.200 0.092 0.000 1.919 162 S HN 0.661 nan 8.310 nan 0.000 0.624 163 T N -1.155 113.427 114.554 0.046 0.000 2.907 163 T HA 0.687 5.095 4.350 0.097 0.000 0.290 163 T C 0.205 174.857 174.700 -0.080 0.000 1.066 163 T CA -0.613 61.462 62.100 -0.042 0.000 1.012 163 T CB 0.872 69.752 68.868 0.019 0.000 1.184 163 T HN 0.206 nan 8.240 nan 0.000 0.522 164 Y N 0.306 120.595 120.300 -0.018 0.000 2.200 164 Y HA -0.011 4.594 4.550 0.090 0.000 0.290 164 Y C 2.647 178.526 175.900 -0.036 0.000 1.137 164 Y CA 1.373 59.427 58.100 -0.077 0.000 1.163 164 Y CB -0.443 37.867 38.460 -0.249 0.000 0.988 164 Y HN 0.683 nan 8.280 nan 0.000 0.518 165 E N 0.194 120.408 120.200 0.022 0.000 2.118 165 E HA -0.192 4.217 4.350 0.097 0.000 0.195 165 E C 1.903 178.699 176.600 0.327 0.000 0.992 165 E CA 1.376 57.798 56.400 0.036 0.000 0.804 165 E CB -0.160 29.529 29.700 -0.018 0.000 0.741 165 E HN 0.358 nan 8.360 nan 0.000 0.458 166 E N 0.160 120.502 120.200 0.237 0.000 2.268 166 E HA -0.105 4.303 4.350 0.097 0.000 0.195 166 E C 1.923 178.752 176.600 0.382 0.000 0.995 166 E CA 0.448 57.014 56.400 0.276 0.000 0.836 166 E CB -0.081 29.750 29.700 0.219 0.000 0.763 166 E HN 0.385 nan 8.360 nan 0.000 0.491 167 L N 0.152 121.580 121.223 0.342 0.000 2.450 167 L HA -0.114 4.284 4.340 0.097 0.000 0.224 167 L C 2.134 179.282 176.870 0.464 0.000 1.149 167 L CA 0.789 55.817 54.840 0.315 0.000 0.816 167 L CB -0.427 41.839 42.059 0.345 0.000 0.932 167 L HN 0.012 nan 8.230 nan 0.000 0.449 168 A N -1.392 121.670 122.820 0.404 0.000 2.218 168 A HA -0.014 4.364 4.320 0.097 0.000 0.209 168 A C 0.458 178.163 177.584 0.202 0.000 1.168 168 A CA -0.071 52.086 52.037 0.200 0.000 0.804 168 A CB -0.333 18.709 19.000 0.069 0.000 0.834 168 A HN 0.201 nan 8.150 nan 0.000 0.482 169 D N 0.902 121.481 120.400 0.298 0.000 2.472 169 D HA 0.118 4.816 4.640 0.097 0.000 0.237 169 D C -1.126 175.233 176.300 0.098 0.000 1.141 169 D CA -1.149 52.961 54.000 0.183 0.000 0.875 169 D CB 0.912 41.821 40.800 0.182 0.000 1.192 169 D HN 0.116 nan 8.370 nan 0.000 0.450 170 P HA -0.209 nan 4.420 nan 0.000 0.221 170 P C 1.083 178.318 177.300 -0.109 0.000 1.145 170 P CA 1.035 64.112 63.100 -0.038 0.000 0.795 170 P CB 0.269 31.941 31.700 -0.047 0.000 0.775 171 K N -0.172 120.084 120.400 -0.241 0.000 2.152 171 K HA -0.145 4.234 4.320 0.097 0.000 0.206 171 K C 1.192 177.485 176.600 -0.512 0.000 1.048 171 K CA 1.250 57.254 56.287 -0.473 0.000 0.933 171 K CB -0.475 31.565 32.500 -0.767 0.000 0.721 171 K HN 0.189 nan 8.250 nan 0.000 0.447 172 W N 2.016 123.308 121.300 -0.013 0.000 3.388 172 W HA 0.158 4.849 4.660 0.051 0.000 0.324 172 W C 0.065 176.567 176.519 -0.029 0.000 1.250 172 W CA -1.066 56.272 57.345 -0.012 0.000 1.809 172 W CB 0.256 29.728 29.460 0.019 0.000 1.083 172 W HN -0.136 nan 8.180 nan 0.000 0.685 173 K N 1.113 121.566 120.400 0.088 0.000 2.472 173 K HA 0.181 4.559 4.320 0.097 0.000 0.280 173 K C 1.169 177.792 176.600 0.037 0.000 1.028 173 K CA 1.262 57.570 56.287 0.034 0.000 1.045 173 K CB 0.167 32.658 32.500 -0.016 0.000 0.902 173 K HN 0.245 nan 8.250 nan 0.000 0.478 174 G N 4.188 113.003 108.800 0.026 0.000 2.168 174 G HA2 -0.335 3.683 3.960 0.097 0.000 0.257 174 G HA3 -0.335 3.683 3.960 0.097 0.000 0.257 174 G C 0.499 175.423 174.900 0.040 0.000 0.997 174 G CA 0.848 45.961 45.100 0.021 0.000 0.708 174 G HN 0.712 nan 8.290 nan 0.000 0.520 175 R N -1.334 119.216 120.500 0.084 0.000 2.509 175 R HA 0.386 4.784 4.340 0.097 0.000 0.297 175 R C 0.247 176.582 176.300 0.059 0.000 0.951 175 R CA 0.033 56.198 56.100 0.108 0.000 1.103 175 R CB 1.312 31.754 30.300 0.237 0.000 1.283 175 R HN 0.292 nan 8.270 nan 0.000 0.534 176 V N 2.890 122.809 119.914 0.010 0.000 2.581 176 V HA 0.545 4.723 4.120 0.097 0.000 0.303 176 V C -0.071 175.883 176.094 -0.234 0.000 1.041 176 V CA -0.910 61.332 62.300 -0.096 0.000 0.907 176 V CB 1.947 33.697 31.823 -0.122 0.000 0.994 176 V HN 0.164 nan 8.190 nan 0.000 0.442 177 I N 2.178 122.559 120.570 -0.315 0.000 2.894 177 I HA 0.830 5.059 4.170 0.097 0.000 0.302 177 I C -1.152 174.702 176.117 -0.438 0.000 1.188 177 I CA -0.838 60.183 61.300 -0.465 0.000 1.014 177 I CB 2.405 40.243 38.000 -0.271 0.000 1.242 177 I HN 0.636 nan 8.210 nan 0.000 0.430 178 I N 2.784 123.033 120.570 -0.535 0.000 2.947 178 I HA 0.388 4.617 4.170 0.097 0.000 0.301 178 I C -0.694 175.352 176.117 -0.120 0.000 1.453 178 I CA -0.763 60.401 61.300 -0.225 0.000 0.984 178 I CB 2.275 40.218 38.000 -0.094 0.000 1.333 178 I HN 0.956 nan 8.210 nan 0.000 0.475 179 R N 3.516 124.051 120.500 0.058 0.000 2.822 179 R HA 0.323 4.721 4.340 0.097 0.000 0.277 179 R C 0.060 176.498 176.300 0.230 0.000 1.102 179 R CA -0.292 55.858 56.100 0.083 0.000 1.207 179 R CB 0.511 30.851 30.300 0.066 0.000 1.139 179 R HN 0.564 nan 8.270 nan 0.000 0.557 180 S N -0.339 115.451 115.700 0.151 0.000 2.559 180 S HA -0.075 4.453 4.470 0.097 0.000 0.282 180 S C 1.225 175.844 174.600 0.033 0.000 1.336 180 S CA 0.010 58.309 58.200 0.164 0.000 1.037 180 S CB 0.466 63.700 63.200 0.057 0.000 0.853 180 S HN 0.708 nan 8.310 nan 0.000 0.523 181 S N 2.426 118.011 115.700 -0.192 0.000 2.507 181 S HA -0.085 4.443 4.470 0.097 0.000 0.235 181 S C 1.831 176.241 174.600 -0.317 0.000 0.988 181 S CA 0.883 58.691 58.200 -0.653 0.000 0.944 181 S CB -0.659 62.053 63.200 -0.814 0.000 0.762 181 S HN 0.885 nan 8.310 nan 0.000 0.526 182 S N 1.775 117.380 115.700 -0.159 0.000 2.453 182 S HA -0.032 4.496 4.470 0.097 0.000 0.231 182 S C 0.789 175.316 174.600 -0.122 0.000 1.005 182 S CA -0.014 58.116 58.200 -0.115 0.000 0.949 182 S CB -0.866 62.291 63.200 -0.070 0.000 0.774 182 S HN 0.668 nan 8.310 nan 0.000 0.510 183 N N 2.342 120.967 118.700 -0.126 0.000 2.497 183 N HA -0.041 4.757 4.740 0.097 0.000 0.268 183 N C 1.094 176.521 175.510 -0.137 0.000 1.171 183 N CA 0.416 53.379 53.050 -0.146 0.000 0.948 183 N CB 0.837 39.262 38.487 -0.104 0.000 1.069 183 N HN 0.624 nan 8.380 nan 0.000 0.460 184 E N 3.978 124.074 120.200 -0.174 0.000 2.204 184 E HA -0.227 4.182 4.350 0.097 0.000 0.194 184 E C 0.929 177.575 176.600 0.077 0.000 0.989 184 E CA 1.195 57.551 56.400 -0.073 0.000 0.824 184 E CB -0.471 29.191 29.700 -0.063 0.000 0.756 184 E HN 0.754 nan 8.360 nan 0.000 0.477 185 Y N 1.615 121.973 120.300 0.097 0.000 2.181 185 Y HA -0.156 4.451 4.550 0.096 0.000 0.288 185 Y C 2.342 178.298 175.900 0.093 0.000 1.146 185 Y CA 0.657 58.846 58.100 0.149 0.000 1.164 185 Y CB -0.209 38.374 38.460 0.205 0.000 0.982 185 Y HN 0.083 nan 8.280 nan 0.000 0.515 186 N N 0.201 119.018 118.700 0.196 0.000 2.142 186 N HA -0.144 4.654 4.740 0.097 0.000 0.186 186 N C 1.667 177.127 175.510 -0.083 0.000 1.023 186 N CA 1.193 54.286 53.050 0.071 0.000 0.852 186 N CB -0.402 38.075 38.487 -0.016 0.000 0.998 186 N HN 0.511 nan 8.380 nan 0.000 0.424 187 Q N 0.079 119.816 119.800 -0.105 0.000 2.124 187 Q HA 0.029 4.428 4.340 0.097 0.000 0.202 187 Q C 1.861 177.810 176.000 -0.085 0.000 0.977 187 Q CA 1.046 56.774 55.803 -0.125 0.000 0.850 187 Q CB -0.081 28.596 28.738 -0.102 0.000 0.901 187 Q HN 0.252 nan 8.270 nan 0.000 0.429 188 S N 1.017 116.704 115.700 -0.021 0.000 2.387 188 S HA -0.093 4.435 4.470 0.097 0.000 0.226 188 S C 1.814 176.270 174.600 -0.240 0.000 1.026 188 S CA 0.623 58.815 58.200 -0.013 0.000 0.972 188 S CB -0.130 63.171 63.200 0.168 0.000 0.814 188 S HN 0.237 nan 8.310 nan 0.000 0.477 189 L N 1.833 122.841 121.223 -0.359 0.000 2.027 189 L HA 0.000 4.399 4.340 0.097 0.000 0.206 189 L C 2.099 178.673 176.870 -0.495 0.000 1.074 189 L CA 1.635 56.028 54.840 -0.746 0.000 0.745 189 L CB -0.715 41.076 42.059 -0.447 0.000 0.898 189 L HN 0.116 nan 8.230 nan 0.000 0.433 190 V N 0.239 120.009 119.914 -0.241 0.000 2.490 190 V HA -0.261 3.918 4.120 0.097 0.000 0.250 190 V C 2.804 178.800 176.094 -0.163 0.000 1.061 190 V CA 1.484 63.705 62.300 -0.133 0.000 1.064 190 V CB -1.385 30.448 31.823 0.017 0.000 0.670 190 V HN 0.617 nan 8.190 nan 0.000 0.461 191 A N 0.807 123.526 122.820 -0.168 0.000 1.930 191 A HA -0.194 4.185 4.320 0.097 0.000 0.217 191 A C 2.554 180.041 177.584 -0.162 0.000 1.175 191 A CA 2.103 54.055 52.037 -0.141 0.000 0.627 191 A CB -0.711 18.216 19.000 -0.122 0.000 0.815 191 A HN 0.683 nan 8.150 nan 0.000 0.443 192 S N -0.531 115.033 115.700 -0.227 0.000 2.402 192 S HA -0.087 4.441 4.470 0.097 0.000 0.229 192 S C 1.694 176.175 174.600 -0.200 0.000 1.021 192 S CA 1.457 59.546 58.200 -0.185 0.000 0.974 192 S CB -0.483 62.594 63.200 -0.205 0.000 0.800 192 S HN 0.239 nan 8.310 nan 0.000 0.484 193 L N 1.275 122.327 121.223 -0.285 0.000 2.156 193 L HA 0.092 4.490 4.340 0.097 0.000 0.208 193 L C 2.684 179.452 176.870 -0.170 0.000 1.095 193 L CA 0.899 55.565 54.840 -0.291 0.000 0.770 193 L CB -0.625 41.143 42.059 -0.485 0.000 0.914 193 L HN 0.204 nan 8.230 nan 0.000 0.439 194 V N -1.451 118.386 119.914 -0.128 0.000 2.295 194 V HA -0.255 3.923 4.120 0.097 0.000 0.246 194 V C 2.375 178.429 176.094 -0.068 0.000 1.049 194 V CA 1.515 63.771 62.300 -0.073 0.000 1.024 194 V CB -0.352 31.435 31.823 -0.060 0.000 0.648 194 V HN 0.214 nan 8.190 nan 0.000 0.447 195 V N 0.250 120.116 119.914 -0.081 0.000 2.343 195 V HA -0.253 3.926 4.120 0.097 0.000 0.247 195 V C 2.601 178.665 176.094 -0.051 0.000 1.051 195 V CA 2.220 64.482 62.300 -0.063 0.000 1.036 195 V CB -1.009 30.776 31.823 -0.064 0.000 0.654 195 V HN 0.566 nan 8.190 nan 0.000 0.451 196 A N -0.531 122.252 122.820 -0.061 0.000 1.935 196 A HA -0.099 4.279 4.320 0.097 0.000 0.214 196 A C 1.849 179.407 177.584 -0.043 0.000 1.178 196 A CA 1.569 53.578 52.037 -0.047 0.000 0.640 196 A CB -0.255 18.716 19.000 -0.049 0.000 0.825 196 A HN 0.549 nan 8.150 nan 0.000 0.447 197 D N -1.637 118.728 120.400 -0.058 0.000 2.423 197 D HA 0.376 5.074 4.640 0.097 0.000 0.212 197 D C 0.983 177.270 176.300 -0.021 0.000 1.060 197 D CA 1.268 55.243 54.000 -0.041 0.000 0.872 197 D CB 0.514 41.276 40.800 -0.063 0.000 1.012 197 D HN 0.645 nan 8.370 nan 0.000 0.503 198 G N 1.087 109.872 108.800 -0.024 0.000 2.629 198 G HA2 -0.197 3.821 3.960 0.097 0.000 0.686 198 G HA3 -0.197 3.821 3.960 0.097 0.000 0.686 198 G C 0.380 175.283 174.900 0.005 0.000 1.232 198 G CA -0.411 44.684 45.100 -0.008 0.000 0.803 198 G HN 0.018 nan 8.290 nan 0.000 0.638 199 E N 0.009 120.215 120.200 0.011 0.000 2.051 199 E HA -0.140 4.268 4.350 0.097 0.000 0.192 199 E C 2.174 178.801 176.600 0.046 0.000 0.991 199 E CA 1.565 57.980 56.400 0.026 0.000 0.799 199 E CB 0.023 29.736 29.700 0.020 0.000 0.748 199 E HN 0.622 nan 8.360 nan 0.000 0.449 200 E N 0.671 120.894 120.200 0.039 0.000 2.049 200 E HA -0.187 4.221 4.350 0.097 0.000 0.198 200 E C 2.064 178.703 176.600 0.066 0.000 1.007 200 E CA 1.891 58.319 56.400 0.047 0.000 0.809 200 E CB -0.090 29.632 29.700 0.036 0.000 0.749 200 E HN -0.003 nan 8.360 nan 0.000 0.450 201 S N -0.718 115.020 115.700 0.063 0.000 2.382 201 S HA -0.125 4.403 4.470 0.097 0.000 0.228 201 S C 2.003 176.688 174.600 0.143 0.000 1.027 201 S CA 1.444 59.696 58.200 0.086 0.000 0.991 201 S CB -0.439 62.795 63.200 0.057 0.000 0.823 201 S HN 0.383 nan 8.310 nan 0.000 0.469 202 T N 2.569 117.199 114.554 0.127 0.000 2.821 202 T HA 0.007 4.416 4.350 0.097 0.000 0.267 202 T C 1.746 176.631 174.700 0.308 0.000 1.046 202 T CA 0.828 63.055 62.100 0.212 0.000 1.139 202 T CB -0.360 68.573 68.868 0.108 0.000 0.871 202 T HN 0.201 nan 8.240 nan 0.000 0.454 203 L N 1.676 123.012 121.223 0.188 0.000 2.046 203 L HA 0.077 4.476 4.340 0.097 0.000 0.208 203 L C 2.577 179.531 176.870 0.140 0.000 1.077 203 L CA 1.896 56.829 54.840 0.155 0.000 0.747 203 L CB -1.080 41.037 42.059 0.096 0.000 0.896 203 L HN 0.208 nan 8.230 nan 0.000 0.432 204 A N -1.107 121.796 122.820 0.138 0.000 1.902 204 A HA -0.275 4.103 4.320 0.097 0.000 0.217 204 A C 2.145 179.810 177.584 0.134 0.000 1.181 204 A CA 1.703 53.806 52.037 0.110 0.000 0.623 204 A CB -1.507 17.556 19.000 0.105 0.000 0.818 204 A HN 0.770 nan 8.150 nan 0.000 0.443 205 W N 0.801 122.127 121.300 0.043 0.000 2.354 205 W HA -0.128 4.562 4.660 0.049 0.000 0.315 205 W C 2.372 178.938 176.519 0.080 0.000 1.206 205 W CA 2.258 59.633 57.345 0.050 0.000 1.290 205 W CB -0.417 29.060 29.460 0.029 0.000 1.152 205 W HN 0.341 nan 8.180 nan 0.000 0.489 206 A N 0.832 123.602 122.820 -0.082 0.000 1.908 206 A HA -0.262 4.116 4.320 0.097 0.000 0.218 206 A C 1.979 179.381 177.584 -0.304 0.000 1.181 206 A CA 2.313 54.153 52.037 -0.329 0.000 0.627 206 A CB -0.851 18.247 19.000 0.162 0.000 0.818 206 A HN 0.435 nan 8.150 nan 0.000 0.445 207 K N -1.003 119.304 120.400 -0.156 0.000 2.057 207 K HA -0.107 4.272 4.320 0.097 0.000 0.207 207 K C 2.144 178.597 176.600 -0.244 0.000 1.049 207 K CA 1.157 57.344 56.287 -0.166 0.000 0.931 207 K CB -0.457 31.996 32.500 -0.078 0.000 0.714 207 K HN 0.483 nan 8.250 nan 0.000 0.440 208 G N 0.795 109.462 108.800 -0.221 0.000 2.402 208 G HA2 -0.253 3.765 3.960 0.097 0.000 0.216 208 G HA3 -0.253 3.765 3.960 0.097 0.000 0.216 208 G C 1.315 176.050 174.900 -0.274 0.000 1.162 208 G CA 0.283 45.267 45.100 -0.194 0.000 0.777 208 G HN 0.190 nan 8.290 nan 0.000 0.539 209 F N 1.527 121.071 119.950 -0.677 0.000 2.075 209 F HA -0.088 4.493 4.527 0.090 0.000 0.297 209 F C 2.723 177.985 175.800 -0.897 0.000 1.113 209 F CA 1.231 58.779 58.000 -0.753 0.000 1.218 209 F CB -0.511 37.738 39.000 -1.252 0.000 0.984 209 F HN 0.005 nan 8.300 nan 0.000 0.472 210 V N 0.368 119.605 119.914 -1.128 0.000 2.407 210 V HA -0.298 3.880 4.120 0.097 0.000 0.248 210 V C 2.630 178.048 176.094 -1.127 0.000 1.055 210 V CA 1.985 63.221 62.300 -1.774 0.000 1.049 210 V CB -1.310 29.916 31.823 -0.995 0.000 0.662 210 V HN 0.582 nan 8.190 nan 0.000 0.455 211 S N 0.478 115.818 115.700 -0.599 0.000 2.469 211 S HA -0.167 4.362 4.470 0.097 0.000 0.238 211 S C 1.561 175.999 174.600 -0.269 0.000 0.998 211 S CA 1.446 59.441 58.200 -0.343 0.000 0.957 211 S CB -0.527 62.545 63.200 -0.214 0.000 0.764 211 S HN 0.615 nan 8.310 nan 0.000 0.514 212 N N 0.735 119.244 118.700 -0.317 0.000 2.398 212 N HA 0.268 5.066 4.740 0.097 0.000 0.188 212 N C -0.286 175.209 175.510 -0.025 0.000 1.122 212 N CA -0.134 52.839 53.050 -0.128 0.000 0.866 212 N CB -0.285 38.175 38.487 -0.045 0.000 0.970 212 N HN 0.539 nan 8.380 nan 0.000 0.462 213 F N 0.637 120.390 119.950 -0.328 0.000 2.578 213 F HA 0.001 4.585 4.527 0.095 0.000 0.376 213 F C 1.689 177.379 175.800 -0.185 0.000 1.085 213 F CA -0.854 56.958 58.000 -0.314 0.000 1.260 213 F CB 0.792 39.587 39.000 -0.342 0.000 1.095 213 F HN 0.064 nan 8.300 nan 0.000 0.573 214 A N 4.873 127.696 122.820 0.005 0.000 2.021 214 A HA 0.020 4.398 4.320 0.097 0.000 0.216 214 A C 0.751 178.319 177.584 -0.026 0.000 1.163 214 A CA 0.611 52.637 52.037 -0.017 0.000 0.676 214 A CB 0.020 18.998 19.000 -0.037 0.000 0.818 214 A HN 0.850 nan 8.150 nan 0.000 0.453 215 R N -1.502 118.966 120.500 -0.054 0.000 2.752 215 R HA 0.558 4.956 4.340 0.097 0.000 0.271 215 R C -1.560 174.704 176.300 -0.061 0.000 1.026 215 R CA -0.830 55.240 56.100 -0.050 0.000 0.901 215 R CB 0.539 30.797 30.300 -0.070 0.000 1.243 215 R HN -0.088 nan 8.270 nan 0.000 0.463 216 E N 1.629 121.817 120.200 -0.021 0.000 2.373 216 E HA 0.256 4.664 4.350 0.097 0.000 0.267 216 E C -2.245 174.318 176.600 -0.062 0.000 1.032 216 E CA -1.833 54.572 56.400 0.008 0.000 0.889 216 E CB 0.697 30.419 29.700 0.036 0.000 0.984 216 E HN 0.333 nan 8.360 nan 0.000 0.425 217 P HA -0.085 nan 4.420 nan 0.000 0.258 217 P C -1.241 176.043 177.300 -0.026 0.000 1.172 217 P CA 0.635 63.692 63.100 -0.072 0.000 0.762 217 P CB 0.198 31.950 31.700 0.088 0.000 0.764 218 Q N 3.071 122.839 119.800 -0.053 0.000 2.320 218 Q HA 0.534 4.932 4.340 0.097 0.000 0.272 218 Q C -0.377 175.597 176.000 -0.044 0.000 1.023 218 Q CA -0.437 55.344 55.803 -0.036 0.000 0.855 218 Q CB 1.715 30.431 28.738 -0.037 0.000 1.367 218 Q HN 0.642 nan 8.270 nan 0.000 0.406 219 G N 2.563 111.342 108.800 -0.035 0.000 2.796 219 G HA2 -0.266 3.752 3.960 0.097 0.000 0.571 219 G HA3 -0.266 3.752 3.960 0.097 0.000 0.571 219 G C -0.742 174.128 174.900 -0.050 0.000 1.370 219 G CA -0.175 44.900 45.100 -0.042 0.000 0.856 219 G HN 1.078 nan 8.290 nan 0.000 0.538 220 N N -0.987 117.673 118.700 -0.066 0.000 2.593 220 N HA 0.448 5.246 4.740 0.097 0.000 0.304 220 N C 0.496 175.921 175.510 -0.140 0.000 1.296 220 N CA -0.037 52.958 53.050 -0.093 0.000 0.950 220 N CB 0.880 39.305 38.487 -0.103 0.000 1.127 220 N HN 0.354 nan 8.380 nan 0.000 0.587 221 D N -0.092 120.158 120.400 -0.250 0.000 2.123 221 D HA -0.116 4.582 4.640 0.097 0.000 0.196 221 D C 1.712 177.828 176.300 -0.306 0.000 0.992 221 D CA 1.625 55.433 54.000 -0.321 0.000 0.833 221 D CB -0.605 39.825 40.800 -0.617 0.000 0.954 221 D HN 0.530 nan 8.370 nan 0.000 0.455 222 T N 0.063 114.401 114.554 -0.361 0.000 2.788 222 T HA -0.088 4.320 4.350 0.097 0.000 0.268 222 T C 1.935 176.578 174.700 -0.095 0.000 1.044 222 T CA 1.270 63.272 62.100 -0.163 0.000 1.139 222 T CB -0.254 68.574 68.868 -0.067 0.000 0.867 222 T HN 0.194 nan 8.240 nan 0.000 0.454 223 A N 1.464 124.228 122.820 -0.093 0.000 1.972 223 A HA -0.127 4.251 4.320 0.097 0.000 0.219 223 A C 2.375 179.916 177.584 -0.073 0.000 1.169 223 A CA 1.058 53.055 52.037 -0.066 0.000 0.635 223 A CB -0.377 18.587 19.000 -0.059 0.000 0.810 223 A HN 0.329 nan 8.150 nan 0.000 0.446 224 Q N 0.016 119.763 119.800 -0.088 0.000 2.079 224 Q HA -0.085 4.314 4.340 0.097 0.000 0.200 224 Q C 2.129 178.081 176.000 -0.080 0.000 0.974 224 Q CA 1.424 57.175 55.803 -0.087 0.000 0.840 224 Q CB -0.601 28.087 28.738 -0.084 0.000 0.898 224 Q HN 0.777 nan 8.270 nan 0.000 0.430 225 I N 0.971 121.492 120.570 -0.081 0.000 2.226 225 I HA -0.267 3.961 4.170 0.097 0.000 0.245 225 I C 2.209 178.286 176.117 -0.066 0.000 1.100 225 I CA 1.248 62.501 61.300 -0.078 0.000 1.374 225 I CB -0.309 37.648 38.000 -0.071 0.000 1.057 225 I HN 0.249 nan 8.210 nan 0.000 0.413 226 E N 0.979 121.146 120.200 -0.055 0.000 2.077 226 E HA -0.216 4.192 4.350 0.097 0.000 0.193 226 E C 2.375 178.948 176.600 -0.044 0.000 0.989 226 E CA 1.322 57.696 56.400 -0.043 0.000 0.800 226 E CB -0.192 29.488 29.700 -0.033 0.000 0.746 226 E HN 0.523 nan 8.360 nan 0.000 0.452 227 A N 0.865 123.655 122.820 -0.050 0.000 1.933 227 A HA -0.141 4.237 4.320 0.097 0.000 0.218 227 A C 2.472 180.028 177.584 -0.047 0.000 1.175 227 A CA 1.120 53.128 52.037 -0.049 0.000 0.628 227 A CB -0.560 18.404 19.000 -0.061 0.000 0.814 227 A HN 0.117 nan 8.150 nan 0.000 0.444 228 V N -0.355 119.527 119.914 -0.055 0.000 2.358 228 V HA -0.191 3.987 4.120 0.097 0.000 0.246 228 V C 2.835 178.904 176.094 -0.042 0.000 1.047 228 V CA 2.228 64.498 62.300 -0.049 0.000 1.035 228 V CB -0.608 31.178 31.823 -0.062 0.000 0.658 228 V HN 0.700 nan 8.190 nan 0.000 0.452 229 S N -0.082 115.588 115.700 -0.050 0.000 2.382 229 S HA -0.173 4.355 4.470 0.097 0.000 0.228 229 S C 1.927 176.509 174.600 -0.029 0.000 1.027 229 S CA 1.983 60.157 58.200 -0.044 0.000 0.991 229 S CB -0.265 62.907 63.200 -0.047 0.000 0.823 229 S HN 0.584 nan 8.310 nan 0.000 0.469 230 S N 0.011 115.695 115.700 -0.027 0.000 2.603 230 S HA 0.351 4.879 4.470 0.097 0.000 0.220 230 S C 1.326 175.917 174.600 -0.016 0.000 0.967 230 S CA 0.538 58.726 58.200 -0.020 0.000 0.920 230 S CB -0.055 63.132 63.200 -0.021 0.000 0.773 230 S HN 0.986 nan 8.310 nan 0.000 0.529 231 G N 2.160 110.951 108.800 -0.014 0.000 2.159 231 G HA2 -0.299 3.720 3.960 0.097 0.000 0.256 231 G HA3 -0.299 3.720 3.960 0.097 0.000 0.256 231 G C 0.755 175.650 174.900 -0.009 0.000 0.977 231 G CA 0.491 45.587 45.100 -0.006 0.000 0.652 231 G HN 0.539 nan 8.290 nan 0.000 0.531 232 E N 0.516 120.705 120.200 -0.019 0.000 2.347 232 E HA 0.390 4.798 4.350 0.097 0.000 0.196 232 E C 0.920 177.505 176.600 -0.026 0.000 1.008 232 E CA 1.604 57.989 56.400 -0.024 0.000 0.852 232 E CB -0.019 29.661 29.700 -0.034 0.000 0.783 232 E HN 1.555 nan 8.360 nan 0.000 0.505 233 A N 0.037 122.844 122.820 -0.022 0.000 2.586 233 A HA 0.417 4.795 4.320 0.097 0.000 0.290 233 A C -0.744 176.842 177.584 0.003 0.000 1.086 233 A CA -0.314 51.713 52.037 -0.017 0.000 0.665 233 A CB 0.855 19.823 19.000 -0.053 0.000 1.279 233 A HN -0.007 nan 8.150 nan 0.000 0.423 234 D N -0.766 119.652 120.400 0.030 0.000 2.392 234 D HA 0.323 5.021 4.640 0.097 0.000 0.206 234 D C 0.164 176.478 176.300 0.023 0.000 1.046 234 D CA 1.427 55.464 54.000 0.061 0.000 0.865 234 D CB 0.433 41.323 40.800 0.151 0.000 0.969 234 D HN 0.610 nan 8.370 nan 0.000 0.509 235 L N -3.616 117.583 121.223 -0.039 0.000 2.622 235 L HA 0.780 5.178 4.340 0.097 0.000 0.258 235 L C -0.636 176.184 176.870 -0.084 0.000 0.996 235 L CA -0.601 54.190 54.840 -0.082 0.000 0.858 235 L CB 2.077 44.002 42.059 -0.223 0.000 1.449 235 L HN -0.274 nan 8.230 nan 0.000 0.411 236 T N 0.121 114.641 114.554 -0.056 0.000 2.731 236 T HA 0.746 5.155 4.350 0.097 0.000 0.300 236 T C -1.949 172.775 174.700 0.041 0.000 1.283 236 T CA -0.578 61.509 62.100 -0.021 0.000 1.005 236 T CB 1.201 70.038 68.868 -0.051 0.000 1.420 236 T HN 0.761 nan 8.240 nan 0.000 0.503 237 L N 1.711 122.999 121.223 0.108 0.000 2.356 237 L HA 0.871 5.270 4.340 0.097 0.000 0.277 237 L C -0.300 176.641 176.870 0.118 0.000 0.996 237 L CA -0.820 54.114 54.840 0.156 0.000 0.822 237 L CB 1.579 43.810 42.059 0.287 0.000 1.256 237 L HN 0.875 nan 8.230 nan 0.000 0.413 238 A N 2.597 125.461 122.820 0.073 0.000 2.609 238 A HA 0.640 5.019 4.320 0.097 0.000 0.291 238 A C -1.403 176.200 177.584 0.032 0.000 1.096 238 A CA -0.817 51.257 52.037 0.061 0.000 0.684 238 A CB 1.493 20.496 19.000 0.005 0.000 1.282 238 A HN 0.594 nan 8.150 nan 0.000 0.412 239 N N 1.199 119.922 118.700 0.038 0.000 2.520 239 N HA 0.239 5.037 4.740 0.097 0.000 0.273 239 N C 1.619 176.950 175.510 -0.298 0.000 1.155 239 N CA 0.641 53.569 53.050 -0.202 0.000 0.967 239 N CB 1.283 39.416 38.487 -0.590 0.000 1.092 239 N HN 0.789 nan 8.380 nan 0.000 0.457 240 T N -0.263 114.202 114.554 -0.147 0.000 2.685 240 T HA -0.291 4.118 4.350 0.097 0.000 0.268 240 T C 1.753 176.459 174.700 0.010 0.000 1.034 240 T CA 1.719 63.828 62.100 0.015 0.000 1.149 240 T CB -0.850 68.202 68.868 0.307 0.000 0.860 240 T HN 0.701 nan 8.240 nan 0.000 0.449 241 Y N 0.180 120.435 120.300 -0.076 0.000 2.483 241 Y HA 0.069 4.678 4.550 0.099 0.000 0.291 241 Y C 2.053 177.871 175.900 -0.136 0.000 1.143 241 Y CA -0.176 57.834 58.100 -0.150 0.000 1.289 241 Y CB -1.261 37.007 38.460 -0.320 0.000 0.983 241 Y HN 0.244 nan 8.280 nan 0.000 0.556 242 Y N -0.444 119.671 120.300 -0.309 0.000 2.263 242 Y HA -0.161 4.446 4.550 0.096 0.000 0.292 242 Y C 2.578 178.440 175.900 -0.064 0.000 1.130 242 Y CA 1.133 59.164 58.100 -0.115 0.000 1.179 242 Y CB -0.167 38.191 38.460 -0.171 0.000 0.998 242 Y HN 0.321 nan 8.280 nan 0.000 0.532 243 M N 0.143 119.787 119.600 0.074 0.000 2.236 243 M HA 0.067 4.606 4.480 0.097 0.000 0.266 243 M C 2.175 178.511 176.300 0.060 0.000 1.070 243 M CA 1.785 57.123 55.300 0.064 0.000 1.137 243 M CB -0.882 31.730 32.600 0.021 0.000 1.378 243 M HN 0.122 nan 8.290 nan 0.000 0.426 244 G N 0.050 108.872 108.800 0.037 0.000 2.440 244 G HA2 -0.260 3.758 3.960 0.097 0.000 0.218 244 G HA3 -0.260 3.758 3.960 0.097 0.000 0.218 244 G C 1.769 176.173 174.900 -0.827 0.000 1.154 244 G CA 1.008 45.924 45.100 -0.308 0.000 0.767 244 G HN 0.535 nan 8.290 nan 0.000 0.552 245 R N -0.041 120.075 120.500 -0.640 0.000 2.081 245 R HA 0.056 4.455 4.340 0.097 0.000 0.235 245 R C 2.516 178.653 176.300 -0.272 0.000 1.131 245 R CA 1.050 56.824 56.100 -0.542 0.000 0.960 245 R CB -0.338 29.992 30.300 0.050 0.000 0.856 245 R HN 0.405 nan 8.270 nan 0.000 0.436 246 L N 0.575 121.716 121.223 -0.135 0.000 2.056 246 L HA -0.163 4.236 4.340 0.097 0.000 0.207 246 L C 2.428 179.241 176.870 -0.096 0.000 1.078 246 L CA 1.033 55.831 54.840 -0.069 0.000 0.749 246 L CB -0.327 41.715 42.059 -0.028 0.000 0.901 246 L HN 0.248 nan 8.230 nan 0.000 0.433 247 L N -0.670 120.476 121.223 -0.129 0.000 2.141 247 L HA -0.145 4.253 4.340 0.097 0.000 0.209 247 L C 2.166 178.957 176.870 -0.133 0.000 1.094 247 L CA 0.912 55.688 54.840 -0.106 0.000 0.763 247 L CB -0.271 41.738 42.059 -0.084 0.000 0.908 247 L HN 0.270 nan 8.230 nan 0.000 0.437 248 E N -0.707 119.353 120.200 -0.233 0.000 2.474 248 E HA 0.070 4.478 4.350 0.097 0.000 0.195 248 E C 0.707 177.270 176.600 -0.063 0.000 1.039 248 E CA -0.018 56.284 56.400 -0.164 0.000 0.881 248 E CB 0.495 30.040 29.700 -0.260 0.000 0.970 248 E HN 0.165 nan 8.360 nan 0.000 0.486 249 S N 0.958 116.620 115.700 -0.062 0.000 2.572 249 S HA -0.001 4.528 4.470 0.097 0.000 0.279 249 S C 1.040 175.645 174.600 0.009 0.000 1.341 249 S CA -0.102 58.096 58.200 -0.003 0.000 1.043 249 S CB 0.811 64.011 63.200 0.000 0.000 0.887 249 S HN 0.072 nan 8.310 nan 0.000 0.516 250 E N 1.363 121.579 120.200 0.026 0.000 2.481 250 E HA -0.011 4.398 4.350 0.097 0.000 0.195 250 E C -0.322 176.290 176.600 0.019 0.000 1.047 250 E CA 0.075 56.488 56.400 0.023 0.000 0.867 250 E CB 0.139 29.857 29.700 0.030 0.000 0.858 250 E HN 0.575 nan 8.360 nan 0.000 0.513 251 D N 1.074 121.486 120.400 0.020 0.000 2.316 251 D HA 0.052 4.750 4.640 0.097 0.000 0.245 251 D C -1.867 174.439 176.300 0.010 0.000 1.171 251 D CA -2.416 51.594 54.000 0.017 0.000 0.856 251 D CB 1.567 42.380 40.800 0.023 0.000 1.090 251 D HN -0.185 nan 8.370 nan 0.000 0.476 252 P HA -0.114 nan 4.420 nan 0.000 0.218 252 P C 0.956 178.257 177.300 0.001 0.000 1.148 252 P CA 1.217 64.319 63.100 0.003 0.000 0.822 252 P CB 0.265 31.968 31.700 0.005 0.000 0.784 253 A N -0.319 122.503 122.820 0.004 0.000 1.902 253 A HA -0.269 4.109 4.320 0.097 0.000 0.217 253 A C 2.257 179.840 177.584 -0.001 0.000 1.181 253 A CA 1.625 53.663 52.037 0.002 0.000 0.623 253 A CB -1.270 17.733 19.000 0.006 0.000 0.818 253 A HN 0.190 nan 8.150 nan 0.000 0.443 254 Q N -0.464 119.337 119.800 0.002 0.000 2.079 254 Q HA -0.153 4.246 4.340 0.097 0.000 0.200 254 Q C 2.075 178.068 176.000 -0.012 0.000 0.974 254 Q CA 1.615 57.417 55.803 -0.001 0.000 0.840 254 Q CB -0.184 28.559 28.738 0.008 0.000 0.898 254 Q HN 0.627 nan 8.270 nan 0.000 0.430 255 K N 0.242 120.634 120.400 -0.013 0.000 2.147 255 K HA -0.097 4.281 4.320 0.097 0.000 0.205 255 K C 2.040 178.630 176.600 -0.017 0.000 1.049 255 K CA 1.000 57.276 56.287 -0.019 0.000 0.936 255 K CB -0.099 32.392 32.500 -0.016 0.000 0.722 255 K HN 0.131 nan 8.250 nan 0.000 0.446 256 A N 1.412 124.224 122.820 -0.013 0.000 1.930 256 A HA -0.121 4.258 4.320 0.097 0.000 0.217 256 A C 2.065 179.637 177.584 -0.020 0.000 1.175 256 A CA 1.122 53.151 52.037 -0.014 0.000 0.627 256 A CB -0.462 18.533 19.000 -0.009 0.000 0.815 256 A HN 0.154 nan 8.150 nan 0.000 0.443 257 I N -0.273 120.284 120.570 -0.022 0.000 2.179 257 I HA -0.270 3.959 4.170 0.097 0.000 0.242 257 I C 2.979 179.070 176.117 -0.043 0.000 1.088 257 I CA 1.028 62.310 61.300 -0.030 0.000 1.357 257 I CB -0.355 37.629 38.000 -0.026 0.000 1.051 257 I HN 0.353 nan 8.210 nan 0.000 0.409 258 A N 0.525 123.320 122.820 -0.040 0.000 1.940 258 A HA -0.287 4.091 4.320 0.097 0.000 0.219 258 A C 2.189 179.739 177.584 -0.057 0.000 1.176 258 A CA 2.135 54.142 52.037 -0.050 0.000 0.631 258 A CB -0.605 18.375 19.000 -0.034 0.000 0.814 258 A HN 0.449 nan 8.150 nan 0.000 0.446 259 E N 0.817 120.993 120.200 -0.040 0.000 2.209 259 E HA -0.173 4.235 4.350 0.097 0.000 0.196 259 E C 1.351 177.921 176.600 -0.050 0.000 0.993 259 E CA 1.641 58.020 56.400 -0.036 0.000 0.819 259 E CB -0.246 29.442 29.700 -0.021 0.000 0.745 259 E HN 0.593 nan 8.360 nan 0.000 0.477 260 N N -0.543 118.122 118.700 -0.058 0.000 2.463 260 N HA 0.020 4.818 4.740 0.097 0.000 0.181 260 N C -0.718 174.723 175.510 -0.114 0.000 1.078 260 N CA 0.322 53.334 53.050 -0.063 0.000 0.902 260 N CB 0.780 39.239 38.487 -0.046 0.000 0.970 260 N HN -0.009 nan 8.380 nan 0.000 0.451 261 V N 0.152 119.969 119.914 -0.162 0.000 2.495 261 V HA 0.675 4.853 4.120 0.097 0.000 0.298 261 V C 0.627 176.474 176.094 -0.411 0.000 1.031 261 V CA -1.058 61.073 62.300 -0.281 0.000 0.871 261 V CB 1.539 33.229 31.823 -0.221 0.000 0.988 261 V HN 0.063 nan 8.190 nan 0.000 0.432 262 G N 2.613 110.933 108.800 -0.799 0.000 2.461 262 G HA2 0.646 4.664 3.960 0.097 0.000 0.329 262 G HA3 0.646 4.664 3.960 0.097 0.000 0.329 262 G C -1.098 173.328 174.900 -0.790 0.000 1.170 262 G CA -0.590 43.997 45.100 -0.855 0.000 0.935 262 G HN 0.550 nan 8.290 nan 0.000 0.492 263 V N 0.424 120.047 119.914 -0.484 0.000 2.459 263 V HA 0.574 4.752 4.120 0.097 0.000 0.295 263 V C -1.168 174.797 176.094 -0.216 0.000 1.029 263 V CA -0.578 61.420 62.300 -0.504 0.000 0.874 263 V CB 1.410 32.616 31.823 -1.028 0.000 0.985 263 V HN 0.607 nan 8.190 nan 0.000 0.438 264 F N 4.944 124.681 119.950 -0.355 0.000 2.536 264 F HA 0.656 5.240 4.527 0.096 0.000 0.322 264 F C -0.833 174.706 175.800 -0.435 0.000 1.144 264 F CA -0.994 56.858 58.000 -0.246 0.000 0.924 264 F CB 1.389 40.349 39.000 -0.067 0.000 1.181 264 F HN 0.381 nan 8.300 nan 0.000 0.438 265 F N 7.347 126.871 119.950 -0.711 0.000 2.413 265 F HA 0.408 4.992 4.527 0.094 0.000 0.359 265 F C -2.114 173.300 175.800 -0.643 0.000 1.122 265 F CA -2.011 55.638 58.000 -0.586 0.000 1.160 265 F CB 0.306 38.985 39.000 -0.535 0.000 1.146 265 F HN 0.321 nan 8.300 nan 0.000 0.514 266 P HA 0.189 nan 4.420 nan 0.000 0.276 266 P C -0.567 176.642 177.300 -0.153 0.000 1.252 266 P CA -0.401 62.546 63.100 -0.254 0.000 0.802 266 P CB 0.484 31.722 31.700 -0.770 0.000 1.035 267 N N -0.835 117.817 118.700 -0.079 0.000 2.721 267 N HA -0.181 4.618 4.740 0.097 0.000 0.249 267 N C 0.737 176.263 175.510 0.026 0.000 1.072 267 N CA 0.558 53.610 53.050 0.004 0.000 0.710 267 N CB -1.415 37.105 38.487 0.054 0.000 0.993 267 N HN 0.457 nan 8.380 nan 0.000 0.547 268 Q N 0.037 119.844 119.800 0.012 0.000 2.167 268 Q HA -0.077 4.321 4.340 0.097 0.000 0.202 268 Q C 1.304 177.313 176.000 0.015 0.000 0.970 268 Q CA 1.120 56.929 55.803 0.011 0.000 0.855 268 Q CB 0.092 28.822 28.738 -0.013 0.000 0.911 268 Q HN 0.585 nan 8.270 nan 0.000 0.438 269 E N -0.236 119.980 120.200 0.025 0.000 2.358 269 E HA 0.003 4.412 4.350 0.097 0.000 0.195 269 E C 1.271 177.881 176.600 0.017 0.000 1.010 269 E CA 0.766 57.180 56.400 0.022 0.000 0.856 269 E CB 0.165 29.884 29.700 0.031 0.000 0.795 269 E HN 0.331 nan 8.360 nan 0.000 0.504 270 G N 1.298 110.110 108.800 0.021 0.000 3.434 270 G HA2 0.055 4.074 3.960 0.097 0.000 0.197 270 G HA3 0.055 4.074 3.960 0.097 0.000 0.197 270 G C 1.021 175.931 174.900 0.017 0.000 1.559 270 G CA 0.001 45.112 45.100 0.018 0.000 0.852 270 G HN 0.118 nan 8.290 nan 0.000 0.682 271 R N -0.228 120.288 120.500 0.027 0.000 2.237 271 R HA 0.356 4.755 4.340 0.097 0.000 0.219 271 R C 1.068 177.395 176.300 0.045 0.000 1.080 271 R CA 0.877 56.993 56.100 0.028 0.000 0.995 271 R CB -0.574 29.746 30.300 0.033 0.000 0.875 271 R HN 1.315 nan 8.270 nan 0.000 0.462 272 G N -0.215 108.626 108.800 0.068 0.000 2.603 272 G HA2 -0.183 3.835 3.960 0.097 0.000 0.686 272 G HA3 -0.183 3.835 3.960 0.097 0.000 0.686 272 G C -0.770 174.238 174.900 0.181 0.000 1.286 272 G CA -0.458 44.701 45.100 0.098 0.000 0.871 272 G HN 0.136 nan 8.290 nan 0.000 0.568 273 T N 1.363 116.058 114.554 0.236 0.000 2.919 273 T HA 0.313 4.721 4.350 0.097 0.000 0.302 273 T C 0.709 175.618 174.700 0.348 0.000 1.031 273 T CA 0.292 62.581 62.100 0.316 0.000 1.127 273 T CB 0.628 69.669 68.868 0.288 0.000 0.952 273 T HN 0.669 nan 8.240 nan 0.000 0.540 274 H N 2.813 122.083 119.070 0.334 0.000 2.975 274 H HA 0.277 4.892 4.556 0.098 0.000 0.303 274 H C -1.036 174.395 175.328 0.172 0.000 1.023 274 H CA -0.095 56.049 56.048 0.159 0.000 1.473 274 H CB 0.225 29.969 29.762 -0.030 0.000 1.498 274 H HN 0.202 nan 8.280 nan 0.000 0.549 275 V N 6.810 126.538 119.914 -0.309 0.000 2.487 275 V HA 0.150 4.329 4.120 0.097 0.000 0.298 275 V C 0.273 176.165 176.094 -0.336 0.000 1.028 275 V CA -0.898 61.289 62.300 -0.189 0.000 0.860 275 V CB 1.606 33.449 31.823 0.034 0.000 0.991 275 V HN 0.777 nan 8.190 nan 0.000 0.427 276 N N 1.973 120.545 118.700 -0.214 0.000 2.531 276 N HA 0.790 5.588 4.740 0.097 0.000 0.290 276 N C -0.899 174.600 175.510 -0.019 0.000 1.257 276 N CA -0.296 52.690 53.050 -0.107 0.000 0.863 276 N CB 2.353 40.835 38.487 -0.008 0.000 1.320 276 N HN 0.600 nan 8.380 nan 0.000 0.538 277 V N -2.332 117.574 119.914 -0.013 0.000 3.141 277 V HA 0.701 4.879 4.120 0.097 0.000 0.312 277 V C -0.489 175.550 176.094 -0.091 0.000 1.157 277 V CA -0.799 61.465 62.300 -0.061 0.000 1.041 277 V CB 1.363 33.150 31.823 -0.059 0.000 1.071 277 V HN 0.576 nan 8.190 nan 0.000 0.441 278 S N 0.842 116.378 115.700 -0.272 0.000 2.433 278 S HA 0.844 5.372 4.470 0.097 0.000 0.310 278 S C 0.026 174.352 174.600 -0.457 0.000 1.097 278 S CA 0.347 58.339 58.200 -0.346 0.000 1.103 278 S CB 0.205 63.044 63.200 -0.602 0.000 0.992 278 S HN 1.726 nan 8.310 nan 0.000 0.469 279 G N 1.852 110.646 108.800 -0.009 0.000 2.714 279 G HA2 0.790 4.808 3.960 0.097 0.000 0.292 279 G HA3 0.790 4.808 3.960 0.097 0.000 0.292 279 G C -1.402 173.775 174.900 0.462 0.000 1.308 279 G CA -0.700 44.545 45.100 0.242 0.000 0.964 279 G HN 0.968 nan 8.290 nan 0.000 0.484 280 V N -1.228 118.953 119.914 0.444 0.000 3.120 280 V HA 0.950 5.128 4.120 0.097 0.000 0.303 280 V C -0.329 175.881 176.094 0.194 0.000 1.238 280 V CA 0.344 62.850 62.300 0.342 0.000 1.008 280 V CB 2.110 34.121 31.823 0.313 0.000 1.064 280 V HN 1.691 nan 8.190 nan 0.000 0.434 281 G N 2.567 111.400 108.800 0.053 0.000 2.704 281 G HA2 0.596 4.614 3.960 0.097 0.000 0.293 281 G HA3 0.596 4.614 3.960 0.097 0.000 0.293 281 G C -1.656 173.340 174.900 0.160 0.000 1.421 281 G CA -0.495 44.456 45.100 -0.249 0.000 0.870 281 G HN 0.930 nan 8.290 nan 0.000 0.492 282 V N 1.217 121.257 119.914 0.209 0.000 2.461 282 V HA 0.263 4.441 4.120 0.097 0.000 0.275 282 V C 0.730 177.037 176.094 0.356 0.000 1.047 282 V CA -0.577 61.869 62.300 0.243 0.000 0.955 282 V CB 1.270 33.190 31.823 0.162 0.000 0.988 282 V HN 0.558 nan 8.190 nan 0.000 0.471 283 V N 5.407 125.457 119.914 0.227 0.000 2.673 283 V HA -0.010 4.168 4.120 0.097 0.000 0.303 283 V C 1.695 177.832 176.094 0.072 0.000 1.046 283 V CA 0.166 62.529 62.300 0.106 0.000 1.126 283 V CB 0.483 32.270 31.823 -0.061 0.000 0.934 283 V HN 0.982 nan 8.190 nan 0.000 0.487 284 K N 2.865 123.291 120.400 0.044 0.000 2.160 284 K HA -0.195 4.184 4.320 0.097 0.000 0.206 284 K C 1.489 178.093 176.600 0.007 0.000 1.047 284 K CA 2.045 58.352 56.287 0.032 0.000 0.930 284 K CB -0.056 32.445 32.500 0.002 0.000 0.720 284 K HN 0.950 nan 8.250 nan 0.000 0.450 285 T N -1.971 112.571 114.554 -0.021 0.000 3.186 285 T HA 0.410 4.818 4.350 0.097 0.000 0.257 285 T C 0.261 174.945 174.700 -0.027 0.000 1.029 285 T CA -0.109 61.976 62.100 -0.025 0.000 0.916 285 T CB 0.406 69.250 68.868 -0.040 0.000 1.041 285 T HN 0.237 nan 8.240 nan 0.000 0.562 286 A N 3.892 126.700 122.820 -0.019 0.000 2.591 286 A HA 0.271 4.650 4.320 0.097 0.000 0.244 286 A C -0.215 177.361 177.584 -0.013 0.000 1.031 286 A CA -0.796 51.228 52.037 -0.022 0.000 0.767 286 A CB 0.136 19.137 19.000 0.002 0.000 0.942 286 A HN 0.347 nan 8.150 nan 0.000 0.514 287 P HA -0.078 nan 4.420 nan 0.000 0.221 287 P C 0.234 177.532 177.300 -0.003 0.000 1.150 287 P CA 1.133 64.227 63.100 -0.010 0.000 0.800 287 P CB 0.111 31.804 31.700 -0.011 0.000 0.787 288 N N 0.140 118.839 118.700 -0.001 0.000 2.790 288 N HA 0.107 4.905 4.740 0.097 0.000 0.256 288 N C 0.972 176.493 175.510 0.018 0.000 1.409 288 N CA -0.452 52.603 53.050 0.008 0.000 0.799 288 N CB 0.043 38.535 38.487 0.009 0.000 1.170 288 N HN -0.212 nan 8.380 nan 0.000 0.507 289 R N 0.988 121.501 120.500 0.021 0.000 2.091 289 R HA -0.127 4.271 4.340 0.097 0.000 0.238 289 R C 1.400 177.724 176.300 0.040 0.000 1.136 289 R CA 1.591 57.710 56.100 0.033 0.000 0.959 289 R CB 0.114 30.432 30.300 0.031 0.000 0.856 289 R HN 0.606 nan 8.270 nan 0.000 0.437 290 E N -0.890 119.331 120.200 0.036 0.000 2.058 290 E HA -0.166 4.243 4.350 0.097 0.000 0.194 290 E C 1.795 178.436 176.600 0.068 0.000 0.997 290 E CA 1.500 57.925 56.400 0.042 0.000 0.801 290 E CB -0.305 29.413 29.700 0.030 0.000 0.746 290 E HN 0.553 nan 8.360 nan 0.000 0.450 291 G N 0.430 109.276 108.800 0.076 0.000 2.408 291 G HA2 -0.208 3.810 3.960 0.097 0.000 0.217 291 G HA3 -0.208 3.810 3.960 0.097 0.000 0.217 291 G C 1.635 176.629 174.900 0.156 0.000 1.150 291 G CA 0.841 46.022 45.100 0.135 0.000 0.776 291 G HN 0.414 nan 8.290 nan 0.000 0.542 292 A N 0.285 123.155 122.820 0.084 0.000 1.902 292 A HA 0.040 4.418 4.320 0.097 0.000 0.217 292 A C 2.598 180.248 177.584 0.110 0.000 1.181 292 A CA 1.874 53.956 52.037 0.074 0.000 0.623 292 A CB -0.670 18.360 19.000 0.050 0.000 0.818 292 A HN 0.252 nan 8.150 nan 0.000 0.443 293 V N 0.056 120.019 119.914 0.081 0.000 2.343 293 V HA -0.264 3.914 4.120 0.097 0.000 0.247 293 V C 2.422 178.551 176.094 0.059 0.000 1.051 293 V CA 2.327 64.653 62.300 0.042 0.000 1.036 293 V CB -0.664 31.172 31.823 0.023 0.000 0.654 293 V HN 0.540 nan 8.190 nan 0.000 0.451 294 K N -0.877 119.603 120.400 0.134 0.000 2.147 294 K HA -0.183 4.195 4.320 0.097 0.000 0.205 294 K C 2.043 178.824 176.600 0.301 0.000 1.049 294 K CA 1.623 58.038 56.287 0.213 0.000 0.936 294 K CB -0.290 32.371 32.500 0.269 0.000 0.722 294 K HN 0.447 nan 8.250 nan 0.000 0.446 295 F N 1.674 121.623 119.950 -0.003 0.000 2.113 295 F HA -0.118 4.467 4.527 0.097 0.000 0.297 295 F C 1.783 177.468 175.800 -0.192 0.000 1.103 295 F CA 1.212 58.959 58.000 -0.422 0.000 1.248 295 F CB -0.106 38.491 39.000 -0.672 0.000 0.999 295 F HN -0.117 nan 8.300 nan 0.000 0.475 296 I N 0.078 120.534 120.570 -0.190 0.000 2.315 296 I HA -0.248 3.980 4.170 0.097 0.000 0.248 296 I C 2.133 178.077 176.117 -0.288 0.000 1.117 296 I CA 1.461 62.578 61.300 -0.305 0.000 1.404 296 I CB -0.604 37.282 38.000 -0.191 0.000 1.071 296 I HN 0.208 nan 8.210 nan 0.000 0.419 297 E N 0.493 120.597 120.200 -0.161 0.000 2.150 297 E HA -0.238 4.170 4.350 0.097 0.000 0.193 297 E C 2.012 178.571 176.600 -0.068 0.000 0.985 297 E CA 1.188 57.517 56.400 -0.117 0.000 0.814 297 E CB -0.144 29.530 29.700 -0.044 0.000 0.752 297 E HN 0.449 nan 8.360 nan 0.000 0.466 298 F N 1.418 121.266 119.950 -0.170 0.000 2.146 298 F HA -0.109 4.477 4.527 0.098 0.000 0.298 298 F C 1.829 177.484 175.800 -0.241 0.000 1.096 298 F CA 1.107 59.032 58.000 -0.126 0.000 1.275 298 F CB -0.146 38.868 39.000 0.024 0.000 1.008 298 F HN -0.107 nan 8.300 nan 0.000 0.480 299 L N 0.380 121.258 121.223 -0.576 0.000 2.079 299 L HA -0.165 4.233 4.340 0.097 0.000 0.210 299 L C 2.285 178.899 176.870 -0.427 0.000 1.081 299 L CA 1.454 55.866 54.840 -0.714 0.000 0.752 299 L CB -0.837 40.624 42.059 -0.996 0.000 0.896 299 L HN 0.303 nan 8.230 nan 0.000 0.433 300 V N -5.391 114.346 119.914 -0.294 0.000 3.649 300 V HA 0.166 4.344 4.120 0.097 0.000 0.275 300 V C 1.073 177.076 176.094 -0.152 0.000 1.281 300 V CA -0.277 61.933 62.300 -0.150 0.000 1.143 300 V CB -0.006 31.754 31.823 -0.105 0.000 0.892 300 V HN 0.151 nan 8.190 nan 0.000 0.441 301 S N 1.100 116.670 115.700 -0.216 0.000 2.617 301 S HA 0.225 4.754 4.470 0.097 0.000 0.269 301 S C 1.131 175.635 174.600 -0.159 0.000 1.292 301 S CA -0.044 58.061 58.200 -0.159 0.000 1.010 301 S CB 1.507 64.628 63.200 -0.132 0.000 0.944 301 S HN 0.585 nan 8.310 nan 0.000 0.536 302 E N 1.933 122.076 120.200 -0.094 0.000 2.086 302 E HA -0.184 4.224 4.350 0.097 0.000 0.200 302 E C -1.011 175.544 176.600 -0.075 0.000 1.012 302 E CA 2.094 58.452 56.400 -0.069 0.000 0.812 302 E CB -1.472 28.205 29.700 -0.039 0.000 0.743 302 E HN 0.366 nan 8.360 nan 0.000 0.453 303 P HA -0.110 nan 4.420 nan 0.000 0.215 303 P C 1.244 178.483 177.300 -0.101 0.000 1.157 303 P CA 2.401 65.467 63.100 -0.056 0.000 0.868 303 P CB -0.285 31.410 31.700 -0.008 0.000 0.788 304 A N -0.644 121.984 122.820 -0.320 0.000 1.930 304 A HA -0.205 4.173 4.320 0.097 0.000 0.217 304 A C 2.266 179.779 177.584 -0.118 0.000 1.175 304 A CA 1.273 53.087 52.037 -0.372 0.000 0.627 304 A CB -1.169 17.259 19.000 -0.953 0.000 0.815 304 A HN 0.097 nan 8.150 nan 0.000 0.443 305 Q N -0.355 119.368 119.800 -0.128 0.000 2.050 305 Q HA -0.154 4.245 4.340 0.097 0.000 0.202 305 Q C 2.452 178.429 176.000 -0.039 0.000 0.980 305 Q CA 1.702 57.470 55.803 -0.058 0.000 0.840 305 Q CB -0.689 28.014 28.738 -0.058 0.000 0.898 305 Q HN 0.651 nan 8.270 nan 0.000 0.424 306 A N 0.317 123.121 122.820 -0.027 0.000 1.933 306 A HA -0.172 4.207 4.320 0.097 0.000 0.218 306 A C 1.935 179.504 177.584 -0.024 0.000 1.175 306 A CA 1.233 53.256 52.037 -0.023 0.000 0.628 306 A CB -0.799 18.199 19.000 -0.003 0.000 0.814 306 A HN 0.373 nan 8.150 nan 0.000 0.444 307 F N 0.548 120.431 119.950 -0.112 0.000 2.102 307 F HA -0.107 4.479 4.527 0.098 0.000 0.298 307 F C 1.849 177.548 175.800 -0.169 0.000 1.105 307 F CA 1.682 59.611 58.000 -0.118 0.000 1.239 307 F CB -0.273 38.675 39.000 -0.086 0.000 0.991 307 F HN 0.133 nan 8.300 nan 0.000 0.474 308 L N -0.084 121.052 121.223 -0.144 0.000 2.083 308 L HA -0.172 4.227 4.340 0.097 0.000 0.209 308 L C 2.775 179.412 176.870 -0.388 0.000 1.083 308 L CA 1.173 55.848 54.840 -0.275 0.000 0.752 308 L CB -1.121 40.900 42.059 -0.063 0.000 0.899 308 L HN 0.268 nan 8.230 nan 0.000 0.433 309 A N -0.983 121.674 122.820 -0.272 0.000 1.897 309 A HA -0.157 4.221 4.320 0.097 0.000 0.215 309 A C 2.252 179.643 177.584 -0.322 0.000 1.181 309 A CA 1.038 52.922 52.037 -0.255 0.000 0.620 309 A CB -0.254 18.662 19.000 -0.140 0.000 0.821 309 A HN 0.336 nan 8.150 nan 0.000 0.443 310 Q N -0.153 119.450 119.800 -0.329 0.000 2.187 310 Q HA 0.008 4.407 4.340 0.097 0.000 0.199 310 Q C 1.233 176.911 176.000 -0.538 0.000 0.957 310 Q CA 1.045 56.658 55.803 -0.317 0.000 0.857 310 Q CB -0.222 28.396 28.738 -0.201 0.000 0.929 310 Q HN 0.697 nan 8.270 nan 0.000 0.453 311 N N -0.252 117.949 118.700 -0.832 0.000 2.368 311 N HA 0.007 4.806 4.740 0.097 0.000 0.178 311 N C 0.835 175.574 175.510 -1.284 0.000 1.076 311 N CA 0.175 52.613 53.050 -1.020 0.000 0.889 311 N CB 0.344 38.082 38.487 -1.249 0.000 1.040 311 N HN 0.263 nan 8.380 nan 0.000 0.463 312 N N -0.002 117.996 118.700 -1.171 0.000 2.184 312 N HA -0.002 4.796 4.740 0.097 0.000 0.206 312 N C -0.574 174.445 175.510 -0.818 0.000 1.151 312 N CA -0.086 52.377 53.050 -0.977 0.000 0.878 312 N CB 0.516 38.562 38.487 -0.735 0.000 1.014 312 N HN 0.042 nan 8.380 nan 0.000 0.512 313 Y N -0.001 120.098 120.300 -0.335 0.000 4.177 313 Y HA -0.273 4.335 4.550 0.097 0.000 0.227 313 Y C -0.125 175.576 175.900 -0.333 0.000 1.154 313 Y CA 0.375 58.302 58.100 -0.289 0.000 1.887 313 Y CB -2.423 35.920 38.460 -0.194 0.000 1.594 313 Y HN 0.194 nan 8.280 nan 0.000 0.668 314 E N -0.830 119.167 120.200 -0.340 0.000 2.292 314 E HA 0.434 4.842 4.350 0.097 0.000 0.258 314 E C -0.633 175.767 176.600 -0.332 0.000 1.115 314 E CA -1.067 55.126 56.400 -0.346 0.000 0.929 314 E CB 0.679 30.146 29.700 -0.389 0.000 1.161 314 E HN 0.217 nan 8.360 nan 0.000 0.453 315 Y N 1.546 121.834 120.300 -0.020 0.000 2.327 315 Y HA 0.197 4.805 4.550 0.097 0.000 0.336 315 Y C -1.800 174.073 175.900 -0.046 0.000 1.035 315 Y CA -2.237 55.862 58.100 -0.002 0.000 1.165 315 Y CB 0.606 39.102 38.460 0.059 0.000 1.181 315 Y HN 0.273 nan 8.280 nan 0.000 0.494 316 P HA -0.007 nan 4.420 nan 0.000 0.274 316 P C 0.580 177.904 177.300 0.042 0.000 1.237 316 P CA -0.121 62.997 63.100 0.030 0.000 0.793 316 P CB 1.954 33.658 31.700 0.007 0.000 0.977 317 V N -0.395 119.531 119.914 0.020 0.000 2.992 317 V HA 0.076 4.254 4.120 0.097 0.000 0.250 317 V C 1.092 177.186 176.094 -0.001 0.000 1.090 317 V CA 0.464 62.767 62.300 0.006 0.000 1.101 317 V CB -0.925 30.899 31.823 0.001 0.000 0.743 317 V HN 0.265 nan 8.190 nan 0.000 0.468 318 L N 2.747 123.968 121.223 -0.002 0.000 2.360 318 L HA 0.711 5.109 4.340 0.097 0.000 0.276 318 L C 0.692 177.557 176.870 -0.008 0.000 1.121 318 L CA -0.053 54.780 54.840 -0.011 0.000 0.845 318 L CB 0.270 42.315 42.059 -0.023 0.000 1.143 318 L HN 0.334 nan 8.230 nan 0.000 0.452 319 A N 3.755 126.570 122.820 -0.008 0.000 2.406 319 A HA 0.512 4.890 4.320 0.097 0.000 0.243 319 A C 1.316 178.893 177.584 -0.011 0.000 1.082 319 A CA 0.270 52.302 52.037 -0.008 0.000 0.786 319 A CB -0.230 18.765 19.000 -0.008 0.000 1.029 319 A HN 1.895 nan 8.150 nan 0.000 0.495 320 G N -0.532 108.261 108.800 -0.011 0.000 2.176 320 G HA2 -0.165 3.853 3.960 0.097 0.000 0.253 320 G HA3 -0.165 3.853 3.960 0.097 0.000 0.253 320 G C 0.151 175.044 174.900 -0.011 0.000 0.979 320 G CA 0.209 45.302 45.100 -0.012 0.000 0.641 320 G HN 1.461 nan 8.290 nan 0.000 0.530 321 V N 3.690 123.597 119.914 -0.010 0.000 2.383 321 V HA 0.480 4.658 4.120 0.097 0.000 0.275 321 V C -0.997 175.091 176.094 -0.009 0.000 1.036 321 V CA -1.310 60.983 62.300 -0.013 0.000 0.889 321 V CB 1.355 33.167 31.823 -0.017 0.000 0.985 321 V HN 0.312 nan 8.190 nan 0.000 0.459 322 P HA 0.249 nan 4.420 nan 0.000 0.271 322 P C -0.493 176.795 177.300 -0.020 0.000 1.216 322 P CA -0.224 62.869 63.100 -0.012 0.000 0.776 322 P CB 1.027 32.718 31.700 -0.015 0.000 0.881 323 L N 2.010 123.229 121.223 -0.008 0.000 2.466 323 L HA 0.245 4.644 4.340 0.097 0.000 0.257 323 L C 1.445 178.282 176.870 -0.054 0.000 1.189 323 L CA -0.688 54.137 54.840 -0.026 0.000 0.813 323 L CB -0.014 42.057 42.059 0.020 0.000 1.118 323 L HN 0.520 nan 8.230 nan 0.000 0.471 324 N N 1.421 120.072 118.700 -0.082 0.000 2.492 324 N HA -0.059 4.739 4.740 0.097 0.000 0.260 324 N C 0.858 176.322 175.510 -0.076 0.000 1.215 324 N CA -0.046 52.971 53.050 -0.056 0.000 0.923 324 N CB 1.143 39.646 38.487 0.028 0.000 1.092 324 N HN 0.692 nan 8.380 nan 0.000 0.448 325 K N 1.599 121.966 120.400 -0.056 0.000 2.074 325 K HA -0.147 4.231 4.320 0.097 0.000 0.209 325 K C 1.660 178.188 176.600 -0.119 0.000 1.048 325 K CA 1.623 57.871 56.287 -0.064 0.000 0.926 325 K CB -0.276 32.202 32.500 -0.038 0.000 0.713 325 K HN 0.349 nan 8.250 nan 0.000 0.444 326 S N 0.857 116.463 115.700 -0.157 0.000 2.368 326 S HA -0.078 4.450 4.470 0.097 0.000 0.225 326 S C 2.076 176.325 174.600 -0.585 0.000 1.030 326 S CA 1.308 59.355 58.200 -0.255 0.000 0.999 326 S CB -0.227 62.828 63.200 -0.240 0.000 0.844 326 S HN 0.205 nan 8.310 nan 0.000 0.459 327 V N 1.885 121.432 119.914 -0.612 0.000 2.427 327 V HA -0.137 4.042 4.120 0.097 0.000 0.248 327 V C 2.599 178.377 176.094 -0.526 0.000 1.051 327 V CA 1.524 63.259 62.300 -0.942 0.000 1.048 327 V CB -1.167 30.364 31.823 -0.487 0.000 0.666 327 V HN 0.525 nan 8.190 nan 0.000 0.456 328 A N 0.872 123.561 122.820 -0.219 0.000 1.978 328 A HA -0.216 4.162 4.320 0.097 0.000 0.220 328 A C 2.494 180.085 177.584 0.011 0.000 1.170 328 A CA 2.126 54.142 52.037 -0.035 0.000 0.636 328 A CB -0.732 18.255 19.000 -0.021 0.000 0.810 328 A HN 0.700 nan 8.150 nan 0.000 0.448 329 S N -0.955 114.711 115.700 -0.057 0.000 2.507 329 S HA -0.051 4.477 4.470 0.097 0.000 0.235 329 S C 1.662 176.433 174.600 0.285 0.000 0.988 329 S CA 0.815 59.060 58.200 0.075 0.000 0.944 329 S CB -0.965 62.263 63.200 0.047 0.000 0.762 329 S HN 0.575 nan 8.310 nan 0.000 0.526 330 F N 2.380 122.441 119.950 0.186 0.000 2.293 330 F HA 0.213 4.801 4.527 0.101 0.000 0.300 330 F C 1.859 177.883 175.800 0.372 0.000 1.086 330 F CA 0.178 58.347 58.000 0.281 0.000 1.375 330 F CB -0.417 38.839 39.000 0.427 0.000 1.045 330 F HN 0.612 nan 8.300 nan 0.000 0.516 331 G N 0.907 109.978 108.800 0.450 0.000 2.603 331 G HA2 -0.163 3.856 3.960 0.097 0.000 0.686 331 G HA3 -0.163 3.856 3.960 0.097 0.000 0.686 331 G C -1.029 173.989 174.900 0.196 0.000 1.286 331 G CA -1.009 44.261 45.100 0.282 0.000 0.871 331 G HN 0.181 nan 8.290 nan 0.000 0.568 332 E N -0.790 119.444 120.200 0.057 0.000 2.318 332 E HA 0.702 5.110 4.350 0.097 0.000 0.265 332 E C -0.001 176.516 176.600 -0.137 0.000 1.069 332 E CA 0.051 56.396 56.400 -0.093 0.000 0.893 332 E CB 1.048 30.675 29.700 -0.121 0.000 1.076 332 E HN 0.835 nan 8.360 nan 0.000 0.414 333 F N -1.565 118.101 119.950 -0.474 0.000 2.713 333 F HA 0.432 5.017 4.527 0.097 0.000 0.311 333 F C -1.108 174.497 175.800 -0.326 0.000 1.141 333 F CA -1.422 56.290 58.000 -0.480 0.000 0.939 333 F CB 0.971 39.410 39.000 -0.935 0.000 1.325 333 F HN 0.097 nan 8.300 nan 0.000 0.453 334 K N 1.899 122.237 120.400 -0.105 0.000 2.234 334 K HA 0.570 4.948 4.320 0.097 0.000 0.282 334 K C -0.967 175.636 176.600 0.005 0.000 1.039 334 K CA -0.238 55.971 56.287 -0.130 0.000 0.928 334 K CB 1.115 33.585 32.500 -0.050 0.000 1.039 334 K HN 0.792 nan 8.250 nan 0.000 0.470 335 S N 2.753 118.383 115.700 -0.117 0.000 2.525 335 S HA 0.065 4.593 4.470 0.097 0.000 0.290 335 S C -0.877 173.732 174.600 0.014 0.000 1.152 335 S CA -0.800 57.414 58.200 0.023 0.000 1.072 335 S CB 1.336 64.490 63.200 -0.078 0.000 1.027 335 S HN 0.671 nan 8.310 nan 0.000 0.500 336 D N 1.824 122.270 120.400 0.075 0.000 2.344 336 D HA 0.160 4.859 4.640 0.097 0.000 0.253 336 D C 0.985 177.296 176.300 0.020 0.000 1.255 336 D CA -0.063 53.969 54.000 0.053 0.000 0.894 336 D CB 0.588 41.457 40.800 0.114 0.000 1.067 336 D HN 0.582 nan 8.370 nan 0.000 0.492 337 T N -0.937 113.586 114.554 -0.051 0.000 3.044 337 T HA 0.011 4.419 4.350 0.097 0.000 0.260 337 T C 1.456 176.107 174.700 -0.082 0.000 1.019 337 T CA 0.429 62.461 62.100 -0.115 0.000 0.921 337 T CB 0.002 68.631 68.868 -0.399 0.000 1.053 337 T HN 0.335 nan 8.240 nan 0.000 0.533 338 T N -0.776 113.754 114.554 -0.040 0.000 3.031 338 T HA 0.128 4.536 4.350 0.097 0.000 0.254 338 T C 1.924 176.629 174.700 0.008 0.000 1.060 338 T CA 0.479 62.566 62.100 -0.023 0.000 1.135 338 T CB -0.485 68.367 68.868 -0.026 0.000 0.896 338 T HN 0.245 nan 8.240 nan 0.000 0.472 339 S N 1.259 116.973 115.700 0.024 0.000 2.603 339 S HA 0.347 4.875 4.470 0.097 0.000 0.220 339 S C 1.700 176.324 174.600 0.040 0.000 0.967 339 S CA -0.107 58.108 58.200 0.025 0.000 0.920 339 S CB -0.478 62.741 63.200 0.032 0.000 0.773 339 S HN 0.383 nan 8.310 nan 0.000 0.529 340 L N 2.230 123.497 121.223 0.072 0.000 1.976 340 L HA -0.160 4.238 4.340 0.097 0.000 0.209 340 L C 2.449 179.369 176.870 0.083 0.000 1.071 340 L CA 1.548 56.449 54.840 0.101 0.000 0.746 340 L CB -0.764 41.403 42.059 0.180 0.000 0.890 340 L HN 0.406 nan 8.230 nan 0.000 0.432 341 D N -0.122 120.339 120.400 0.101 0.000 2.392 341 D HA -0.173 4.526 4.640 0.097 0.000 0.228 341 D C 1.308 177.602 176.300 -0.009 0.000 1.003 341 D CA 0.839 54.901 54.000 0.104 0.000 0.917 341 D CB -0.058 40.821 40.800 0.131 0.000 0.890 341 D HN 0.391 nan 8.370 nan 0.000 0.532 342 K N -0.237 120.127 120.400 -0.060 0.000 2.374 342 K HA 0.257 4.635 4.320 0.097 0.000 0.202 342 K C 1.979 178.445 176.600 -0.224 0.000 1.040 342 K CA -0.267 55.938 56.287 -0.138 0.000 1.085 342 K CB 0.758 33.213 32.500 -0.075 0.000 0.873 342 K HN 0.048 nan 8.250 nan 0.000 0.539 343 L N 0.312 121.416 121.223 -0.198 0.000 2.017 343 L HA -0.124 4.274 4.340 0.097 0.000 0.208 343 L C 2.408 179.062 176.870 -0.359 0.000 1.073 343 L CA 1.672 56.394 54.840 -0.196 0.000 0.745 343 L CB -0.804 41.208 42.059 -0.078 0.000 0.894 343 L HN 0.341 nan 8.230 nan 0.000 0.432 344 G N 0.710 109.126 108.800 -0.639 0.000 2.491 344 G HA2 -0.228 3.791 3.960 0.097 0.000 0.218 344 G HA3 -0.228 3.791 3.960 0.097 0.000 0.218 344 G C -0.731 173.434 174.900 -1.224 0.000 1.180 344 G CA 0.841 45.289 45.100 -1.086 0.000 0.774 344 G HN 0.315 nan 8.290 nan 0.000 0.562 345 P HA 0.023 nan 4.420 nan 0.000 0.219 345 P C 1.817 178.941 177.300 -0.293 0.000 1.146 345 P CA 1.631 64.370 63.100 -0.603 0.000 0.808 345 P CB -0.054 31.431 31.700 -0.358 0.000 0.779 346 A N -1.372 121.279 122.820 -0.282 0.000 2.208 346 A HA -0.011 4.367 4.320 0.097 0.000 0.209 346 A C 2.001 179.512 177.584 -0.122 0.000 1.161 346 A CA 0.470 52.411 52.037 -0.160 0.000 0.782 346 A CB -1.343 17.570 19.000 -0.145 0.000 0.816 346 A HN 0.114 nan 8.150 nan 0.000 0.477 347 L N -0.708 120.432 121.223 -0.138 0.000 1.989 347 L HA -0.267 4.131 4.340 0.097 0.000 0.211 347 L C 3.142 179.991 176.870 -0.035 0.000 1.071 347 L CA 1.374 56.172 54.840 -0.070 0.000 0.749 347 L CB -0.574 41.469 42.059 -0.027 0.000 0.890 347 L HN 0.471 nan 8.230 nan 0.000 0.431 348 A N 0.611 123.422 122.820 -0.015 0.000 1.859 348 A HA -0.187 4.191 4.320 0.097 0.000 0.217 348 A C -0.003 177.579 177.584 -0.004 0.000 1.198 348 A CA 2.316 54.356 52.037 0.006 0.000 0.629 348 A CB -2.092 16.924 19.000 0.025 0.000 0.830 348 A HN 0.363 nan 8.150 nan 0.000 0.446 349 P HA -0.093 nan 4.420 nan 0.000 0.218 349 P C 1.528 178.828 177.300 0.000 0.000 1.149 349 P CA 1.798 64.896 63.100 -0.003 0.000 0.817 349 P CB -0.147 31.548 31.700 -0.008 0.000 0.785 350 A N 0.901 123.710 122.820 -0.019 0.000 1.877 350 A HA -0.159 4.219 4.320 0.097 0.000 0.216 350 A C 2.402 179.974 177.584 -0.020 0.000 1.186 350 A CA 2.847 54.874 52.037 -0.018 0.000 0.620 350 A CB -1.971 16.996 19.000 -0.054 0.000 0.822 350 A HN 0.377 nan 8.150 nan 0.000 0.443 351 T N -1.827 112.706 114.554 -0.035 0.000 2.867 351 T HA -0.148 4.260 4.350 0.097 0.000 0.268 351 T C 1.861 176.553 174.700 -0.013 0.000 1.057 351 T CA 1.634 63.708 62.100 -0.045 0.000 1.136 351 T CB -0.262 68.583 68.868 -0.039 0.000 0.874 351 T HN 0.517 nan 8.240 nan 0.000 0.466 352 K N 0.881 121.284 120.400 0.005 0.000 2.057 352 K HA 0.022 4.400 4.320 0.097 0.000 0.207 352 K C 2.329 178.953 176.600 0.038 0.000 1.049 352 K CA 1.283 57.582 56.287 0.020 0.000 0.931 352 K CB -0.347 32.165 32.500 0.021 0.000 0.714 352 K HN 0.420 nan 8.250 nan 0.000 0.440 353 I N 0.828 121.430 120.570 0.052 0.000 2.226 353 I HA -0.305 3.923 4.170 0.097 0.000 0.245 353 I C 2.402 178.594 176.117 0.125 0.000 1.100 353 I CA 1.305 62.660 61.300 0.092 0.000 1.374 353 I CB -0.148 37.925 38.000 0.122 0.000 1.057 353 I HN 0.267 nan 8.210 nan 0.000 0.413 354 M N -0.029 119.634 119.600 0.104 0.000 2.175 354 M HA -0.202 4.337 4.480 0.097 0.000 0.264 354 M C 2.016 178.396 176.300 0.132 0.000 1.063 354 M CA 1.787 57.169 55.300 0.138 0.000 1.119 354 M CB -0.606 31.931 32.600 -0.104 0.000 1.377 354 M HN 0.240 nan 8.290 nan 0.000 0.415 355 N N 0.661 119.400 118.700 0.065 0.000 2.080 355 N HA -0.151 4.647 4.740 0.097 0.000 0.189 355 N C 1.437 176.987 175.510 0.067 0.000 1.036 355 N CA 1.495 54.580 53.050 0.058 0.000 0.846 355 N CB 0.008 38.514 38.487 0.030 0.000 1.015 355 N HN 0.318 nan 8.380 nan 0.000 0.423 356 E N -0.437 119.799 120.200 0.060 0.000 2.160 356 E HA -0.129 4.279 4.350 0.097 0.000 0.195 356 E C 1.517 178.146 176.600 0.049 0.000 0.991 356 E CA 1.040 57.469 56.400 0.049 0.000 0.810 356 E CB -0.171 29.556 29.700 0.045 0.000 0.742 356 E HN 0.521 nan 8.360 nan 0.000 0.466 357 A N 0.365 123.230 122.820 0.075 0.000 2.206 357 A HA 0.208 4.586 4.320 0.097 0.000 0.211 357 A C 1.719 179.318 177.584 0.024 0.000 1.158 357 A CA 0.808 52.873 52.037 0.046 0.000 0.761 357 A CB -0.262 18.784 19.000 0.077 0.000 0.801 357 A HN 0.324 nan 8.150 nan 0.000 0.473 358 G N -2.518 106.326 108.800 0.074 0.000 2.160 358 G HA2 -0.249 3.769 3.960 0.097 0.000 0.244 358 G HA3 -0.249 3.769 3.960 0.097 0.000 0.244 358 G C -0.203 174.785 174.900 0.148 0.000 1.022 358 G CA 0.130 45.272 45.100 0.069 0.000 0.741 358 G HN 0.735 nan 8.290 nan 0.000 0.508 359 W N 3.012 124.315 121.300 0.005 0.000 2.507 359 W HA 0.593 5.313 4.660 0.100 0.000 0.334 359 W C 0.260 176.844 176.519 0.108 0.000 1.165 359 W CA -1.104 56.298 57.345 0.095 0.000 1.460 359 W CB 0.329 29.869 29.460 0.133 0.000 1.404 359 W HN 0.058 nan 8.180 nan 0.000 0.435 360 K N 0.000 120.700 120.400 0.500 0.000 2.780 360 K HA 0.000 4.378 4.320 0.097 0.000 0.191 360 K CA 0.000 56.461 56.287 0.290 0.000 0.838 360 K CB 0.000 32.614 32.500 0.190 0.000 1.064 360 K HN 0.000 nan 8.250 nan 0.000 0.543