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 1dgr_1_B DATA FIRST_RESID 46 DATA SEQUENCE NNPYLFRSNK FLTLFKNQHG SLRLLQRFNE DTEKLENLRD YRVLEYCSKP DATA SEQUENCE NTLLLPHHSD SDLLVLVLEG QAILVLVNPD GRDTYKLDQG DAIKIQAGTP DATA SEQUENCE FYLINPDNNQ NLRILKFAIT FRRPGTVEDF FLSSTKRLPS YLSAFSKNFL DATA SEQUENCE EASYDSPYDE IEQTLLQEEQ EGVIVKMP 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 46 N HA 0.000 nan 4.740 nan 0.000 0.220 46 N C 0.000 175.472 175.510 -0.063 0.000 1.280 46 N CA 0.000 53.020 53.050 -0.049 0.000 0.885 46 N CB 0.000 38.451 38.487 -0.060 0.000 1.341 47 N N 3.954 122.607 118.700 -0.079 0.000 2.558 47 N HA 0.410 5.150 4.740 0.000 0.000 0.242 47 N C -1.942 173.449 175.510 -0.199 0.000 0.979 47 N CA -1.830 51.168 53.050 -0.086 0.000 0.931 47 N CB 1.605 40.082 38.487 -0.017 0.000 1.122 47 N HN 0.514 nan 8.380 nan 0.000 0.508 48 P HA -0.004 nan 4.420 nan 0.000 0.236 48 P C 0.202 177.230 177.300 -0.453 0.000 1.177 48 P CA 0.697 63.528 63.100 -0.448 0.000 0.773 48 P CB 0.155 31.552 31.700 -0.504 0.000 0.878 49 Y N -0.535 119.761 120.300 -0.008 0.000 2.466 49 Y HA 0.248 4.799 4.550 0.000 0.000 0.272 49 Y C 1.174 177.162 175.900 0.148 0.000 1.169 49 Y CA -0.656 57.524 58.100 0.135 0.000 1.285 49 Y CB -0.319 38.212 38.460 0.118 0.000 1.078 49 Y HN -0.095 nan 8.280 nan 0.000 0.523 50 L N 0.145 121.365 121.223 -0.006 0.000 2.289 50 L HA 0.496 4.836 4.340 0.000 0.000 0.285 50 L C -1.538 175.153 176.870 -0.298 0.000 1.049 50 L CA -0.750 54.098 54.840 0.012 0.000 0.804 50 L CB 0.346 42.410 42.059 0.008 0.000 1.195 50 L HN -0.068 nan 8.230 nan 0.000 0.428 51 F N 4.848 124.888 119.950 0.149 0.000 2.610 51 F HA 0.535 5.063 4.527 0.000 0.000 0.355 51 F C 0.280 176.181 175.800 0.168 0.000 1.140 51 F CA -0.789 57.292 58.000 0.136 0.000 1.037 51 F CB 0.779 39.863 39.000 0.140 0.000 1.287 51 F HN 0.351 nan 8.300 nan 0.000 0.457 52 R N 0.651 121.285 120.500 0.224 0.000 2.649 52 R HA 0.260 4.601 4.340 0.000 0.000 0.270 52 R C 1.181 177.662 176.300 0.301 0.000 1.105 52 R CA -0.104 56.120 56.100 0.207 0.000 1.193 52 R CB 0.589 30.958 30.300 0.116 0.000 1.120 52 R HN 0.532 nan 8.270 nan 0.000 0.561 53 S N 1.554 117.387 115.700 0.222 0.000 2.383 53 S HA -0.172 4.298 4.470 0.000 0.000 0.229 53 S C 1.562 176.320 174.600 0.263 0.000 1.030 53 S CA 1.613 59.932 58.200 0.199 0.000 1.002 53 S CB -0.294 62.919 63.200 0.021 0.000 0.829 53 S HN 0.679 nan 8.310 nan 0.000 0.467 54 N N 1.842 120.647 118.700 0.175 0.000 2.272 54 N HA -0.181 4.560 4.740 0.000 0.000 0.185 54 N C 0.893 176.505 175.510 0.171 0.000 1.014 54 N CA 1.000 54.134 53.050 0.139 0.000 0.870 54 N CB -0.306 38.231 38.487 0.083 0.000 0.975 54 N HN 0.360 nan 8.380 nan 0.000 0.433 55 K N -0.439 120.087 120.400 0.211 0.000 2.569 55 K HA 0.081 4.401 4.320 0.000 0.000 0.193 55 K C -0.596 176.057 176.600 0.088 0.000 1.026 55 K CA -0.033 56.338 56.287 0.141 0.000 1.093 55 K CB -0.134 32.451 32.500 0.141 0.000 0.849 55 K HN 0.091 nan 8.250 nan 0.000 0.509 56 F N 1.574 121.556 119.950 0.053 0.000 2.371 56 F HA 0.221 4.748 4.527 0.000 0.000 0.363 56 F C 0.238 176.055 175.800 0.027 0.000 1.122 56 F CA -0.860 57.163 58.000 0.038 0.000 1.129 56 F CB 0.535 39.563 39.000 0.045 0.000 1.173 56 F HN -0.193 nan 8.300 nan 0.000 0.489 57 L N 2.751 124.040 121.223 0.110 0.000 2.416 57 L HA 0.219 4.560 4.340 0.000 0.000 0.272 57 L C 0.781 177.725 176.870 0.123 0.000 1.161 57 L CA -0.291 54.599 54.840 0.083 0.000 0.845 57 L CB 0.443 42.518 42.059 0.027 0.000 1.119 57 L HN 0.481 nan 8.230 nan 0.000 0.464 58 T N 3.541 118.153 114.554 0.098 0.000 2.727 58 T HA 0.319 4.669 4.350 0.000 0.000 0.298 58 T C 1.095 175.849 174.700 0.089 0.000 0.942 58 T CA -0.453 61.706 62.100 0.099 0.000 0.997 58 T CB 0.254 69.157 68.868 0.058 0.000 0.917 58 T HN 0.541 nan 8.240 nan 0.000 0.487 59 L N 4.492 125.790 121.223 0.126 0.000 2.217 59 L HA 0.325 4.665 4.340 0.000 0.000 0.211 59 L C 0.304 177.304 176.870 0.217 0.000 1.107 59 L CA 0.600 55.521 54.840 0.134 0.000 0.783 59 L CB 0.047 42.187 42.059 0.135 0.000 0.919 59 L HN 0.724 nan 8.230 nan 0.000 0.442 60 F N 0.155 120.114 119.950 0.015 0.000 3.127 60 F HA 0.273 4.800 4.527 0.000 0.000 0.356 60 F C -0.506 175.302 175.800 0.013 0.000 1.208 60 F CA -0.936 57.059 58.000 -0.009 0.000 1.250 60 F CB 0.487 39.458 39.000 -0.049 0.000 1.581 60 F HN -0.322 nan 8.300 nan 0.000 0.691 61 K N 4.523 124.612 120.400 -0.518 0.000 2.106 61 K HA 0.625 4.945 4.320 0.000 0.000 0.246 61 K C -1.146 175.022 176.600 -0.719 0.000 0.987 61 K CA -0.674 55.364 56.287 -0.414 0.000 0.904 61 K CB 1.439 33.804 32.500 -0.225 0.000 1.071 61 K HN 0.783 nan 8.250 nan 0.000 0.453 62 N N 0.543 119.021 118.700 -0.371 0.000 3.322 62 N HA -0.078 4.662 4.740 0.000 0.000 0.233 62 N C -0.655 174.804 175.510 -0.086 0.000 1.399 62 N CA -0.259 52.642 53.050 -0.248 0.000 0.894 62 N CB 1.270 39.670 38.487 -0.145 0.000 1.440 62 N HN 0.703 nan 8.380 nan 0.000 0.503 63 Q N 0.224 119.998 119.800 -0.044 0.000 2.482 63 Q HA 0.075 4.415 4.340 0.000 0.000 0.209 63 Q C -0.062 175.791 176.000 -0.245 0.000 0.961 63 Q CA 1.279 56.998 55.803 -0.139 0.000 0.945 63 Q CB -0.230 28.400 28.738 -0.179 0.000 1.012 63 Q HN 0.585 nan 8.270 nan 0.000 0.515 64 H N -0.519 118.550 119.070 -0.003 0.000 2.827 64 H HA 0.469 5.025 4.556 0.000 0.000 0.269 64 H C 0.374 175.708 175.328 0.009 0.000 1.031 64 H CA 0.387 56.446 56.048 0.019 0.000 1.202 64 H CB 1.652 31.449 29.762 0.058 0.000 1.511 64 H HN 0.394 nan 8.280 nan 0.000 0.517 65 G N -0.625 108.234 108.800 0.097 0.000 2.324 65 G HA2 0.393 4.353 3.960 0.000 0.000 0.293 65 G HA3 0.393 4.353 3.960 0.000 0.000 0.293 65 G C -1.412 173.515 174.900 0.044 0.000 1.297 65 G CA -0.349 44.762 45.100 0.019 0.000 0.853 65 G HN 0.377 nan 8.290 nan 0.000 0.535 66 S N -1.589 114.125 115.700 0.024 0.000 2.570 66 S HA 0.789 5.260 4.470 0.000 0.000 0.270 66 S C -1.774 172.958 174.600 0.220 0.000 1.149 66 S CA -0.782 57.484 58.200 0.110 0.000 0.837 66 S CB 2.107 65.320 63.200 0.020 0.000 1.124 66 S HN 1.906 nan 8.310 nan 0.000 0.465 67 L N 1.382 122.788 121.223 0.305 0.000 2.406 67 L HA 0.742 5.082 4.340 0.000 0.000 0.272 67 L C -0.923 176.096 176.870 0.249 0.000 0.980 67 L CA -0.288 54.758 54.840 0.344 0.000 0.831 67 L CB 1.542 43.821 42.059 0.367 0.000 1.253 67 L HN 0.914 nan 8.230 nan 0.000 0.406 68 R N 3.991 124.641 120.500 0.251 0.000 2.750 68 R HA 0.799 5.139 4.340 0.000 0.000 0.281 68 R C -1.627 174.871 176.300 0.329 0.000 0.972 68 R CA -0.908 55.360 56.100 0.280 0.000 0.912 68 R CB 2.250 32.731 30.300 0.301 0.000 1.187 68 R HN 0.548 nan 8.270 nan 0.000 0.464 69 L N 2.507 123.866 121.223 0.227 0.000 2.362 69 L HA 0.492 4.832 4.340 0.000 0.000 0.275 69 L C -1.459 175.307 176.870 -0.173 0.000 0.998 69 L CA -0.898 53.979 54.840 0.061 0.000 0.820 69 L CB 1.727 43.795 42.059 0.015 0.000 1.270 69 L HN 0.558 nan 8.230 nan 0.000 0.415 70 L N 4.589 125.524 121.223 -0.480 0.000 2.331 70 L HA 0.390 4.730 4.340 0.000 0.000 0.278 70 L C 0.208 176.776 176.870 -0.503 0.000 1.106 70 L CA 0.235 54.577 54.840 -0.830 0.000 0.824 70 L CB 1.042 42.442 42.059 -1.099 0.000 1.142 70 L HN 0.869 nan 8.230 nan 0.000 0.443 71 Q N 4.042 123.627 119.800 -0.358 0.000 2.469 71 Q HA 0.043 4.383 4.340 0.000 0.000 0.279 71 Q C -0.512 175.301 176.000 -0.312 0.000 1.097 71 Q CA 0.001 55.675 55.803 -0.216 0.000 0.951 71 Q CB 0.179 28.872 28.738 -0.075 0.000 1.297 71 Q HN 0.556 nan 8.270 nan 0.000 0.465 72 R N 0.820 121.205 120.500 -0.192 0.000 2.585 72 R HA -0.046 4.294 4.340 0.000 0.000 0.275 72 R C 0.370 176.607 176.300 -0.104 0.000 1.018 72 R CA -0.032 55.966 56.100 -0.171 0.000 1.072 72 R CB 0.111 30.383 30.300 -0.048 0.000 0.953 72 R HN 0.632 nan 8.270 nan 0.000 0.419 73 F N 1.535 121.477 119.950 -0.015 0.000 2.269 73 F HA -0.174 4.353 4.527 0.000 0.000 0.301 73 F C 1.974 177.880 175.800 0.178 0.000 1.082 73 F CA 1.268 59.293 58.000 0.041 0.000 1.360 73 F CB -0.176 38.815 39.000 -0.015 0.000 1.041 73 F HN 0.577 nan 8.300 nan 0.000 0.512 74 N N -0.111 118.752 118.700 0.270 0.000 2.279 74 N HA -0.022 4.718 4.740 0.000 0.000 0.226 74 N C 1.154 176.734 175.510 0.116 0.000 1.126 74 N CA 0.265 53.424 53.050 0.183 0.000 0.846 74 N CB -0.060 38.509 38.487 0.137 0.000 1.050 74 N HN 0.230 nan 8.380 nan 0.000 0.502 75 E N 1.395 121.665 120.200 0.117 0.000 2.015 75 E HA -0.118 4.232 4.350 0.000 0.000 0.191 75 E C 0.320 176.948 176.600 0.047 0.000 0.991 75 E CA 1.551 57.989 56.400 0.063 0.000 0.802 75 E CB -0.043 29.689 29.700 0.053 0.000 0.759 75 E HN 0.217 nan 8.360 nan 0.000 0.447 76 D N -0.750 119.680 120.400 0.050 0.000 2.340 76 D HA 0.117 4.758 4.640 0.000 0.000 0.217 76 D C -0.289 176.009 176.300 -0.003 0.000 1.081 76 D CA 0.309 54.312 54.000 0.006 0.000 0.842 76 D CB 0.851 41.633 40.800 -0.030 0.000 0.934 76 D HN 0.030 nan 8.370 nan 0.000 0.511 77 T N 0.367 114.938 114.554 0.029 0.000 2.942 77 T HA 0.100 4.450 4.350 0.000 0.000 0.327 77 T C -0.167 174.561 174.700 0.046 0.000 1.360 77 T CA -0.568 61.540 62.100 0.012 0.000 1.055 77 T CB 1.750 70.599 68.868 -0.032 0.000 1.261 77 T HN -0.140 nan 8.240 nan 0.000 0.485 78 E N 2.672 122.891 120.200 0.033 0.000 2.479 78 E HA 0.139 4.489 4.350 0.000 0.000 0.193 78 E C 0.759 177.398 176.600 0.066 0.000 1.049 78 E CA 0.183 56.612 56.400 0.048 0.000 0.870 78 E CB 0.043 29.763 29.700 0.034 0.000 0.944 78 E HN 0.643 nan 8.360 nan 0.000 0.492 79 K N 0.562 121.003 120.400 0.069 0.000 2.487 79 K HA 0.227 4.548 4.320 0.000 0.000 0.192 79 K C 0.839 177.547 176.600 0.182 0.000 1.027 79 K CA 0.254 56.610 56.287 0.116 0.000 1.054 79 K CB 0.338 32.890 32.500 0.087 0.000 0.824 79 K HN 0.105 nan 8.250 nan 0.000 0.510 80 L N 0.226 121.549 121.223 0.168 0.000 3.255 80 L HA 0.173 4.513 4.340 0.000 0.000 0.293 80 L C 0.779 177.739 176.870 0.151 0.000 1.302 80 L CA -0.194 54.757 54.840 0.185 0.000 0.977 80 L CB 0.734 42.946 42.059 0.255 0.000 1.390 80 L HN -0.104 nan 8.230 nan 0.000 0.588 81 E N 1.680 121.950 120.200 0.117 0.000 2.160 81 E HA -0.189 4.161 4.350 0.000 0.000 0.195 81 E C 1.891 178.547 176.600 0.093 0.000 0.991 81 E CA 1.244 57.700 56.400 0.094 0.000 0.810 81 E CB 0.028 29.770 29.700 0.070 0.000 0.742 81 E HN 0.570 nan 8.360 nan 0.000 0.466 82 N N 0.159 118.919 118.700 0.099 0.000 2.571 82 N HA -0.139 4.601 4.740 0.000 0.000 0.189 82 N C 0.902 176.516 175.510 0.175 0.000 1.154 82 N CA 0.527 53.642 53.050 0.109 0.000 0.907 82 N CB -0.051 38.491 38.487 0.092 0.000 0.977 82 N HN 0.259 nan 8.380 nan 0.000 0.449 83 L N 0.483 121.813 121.223 0.179 0.000 3.014 83 L HA 0.280 4.620 4.340 0.000 0.000 0.263 83 L C 2.099 179.144 176.870 0.292 0.000 1.207 83 L CA -0.298 54.722 54.840 0.300 0.000 1.017 83 L CB 0.208 42.280 42.059 0.022 0.000 1.360 83 L HN 0.121 nan 8.230 nan 0.000 0.560 84 R N -0.861 119.720 120.500 0.134 0.000 2.189 84 R HA -0.106 4.235 4.340 0.000 0.000 0.223 84 R C 0.359 176.624 176.300 -0.058 0.000 1.092 84 R CA 1.323 57.464 56.100 0.068 0.000 0.989 84 R CB -0.123 30.199 30.300 0.037 0.000 0.876 84 R HN 0.175 nan 8.270 nan 0.000 0.457 85 D N -0.203 120.037 120.400 -0.267 0.000 2.340 85 D HA 0.048 4.688 4.640 0.000 0.000 0.220 85 D C -0.607 175.341 176.300 -0.588 0.000 1.039 85 D CA 0.515 54.243 54.000 -0.453 0.000 0.866 85 D CB 0.080 40.537 40.800 -0.572 0.000 0.913 85 D HN 0.221 nan 8.370 nan 0.000 0.523 86 Y N 0.102 120.404 120.300 0.003 0.000 2.409 86 Y HA 0.558 5.108 4.550 0.000 0.000 0.339 86 Y C 0.716 176.554 175.900 -0.103 0.000 1.033 86 Y CA -0.947 57.066 58.100 -0.146 0.000 1.094 86 Y CB 1.331 39.711 38.460 -0.132 0.000 1.210 86 Y HN -0.441 nan 8.280 nan 0.000 0.456 87 R N 1.224 121.646 120.500 -0.131 0.000 2.686 87 R HA 0.685 5.025 4.340 0.000 0.000 0.283 87 R C -1.605 174.598 176.300 -0.161 0.000 0.978 87 R CA -1.163 54.837 56.100 -0.167 0.000 0.897 87 R CB 2.265 32.476 30.300 -0.148 0.000 1.192 87 R HN 0.505 nan 8.270 nan 0.000 0.457 88 V N 4.007 123.837 119.914 -0.141 0.000 2.435 88 V HA 0.528 4.648 4.120 0.000 0.000 0.290 88 V C -0.382 175.749 176.094 0.062 0.000 1.030 88 V CA -0.740 61.583 62.300 0.039 0.000 0.881 88 V CB 1.649 33.523 31.823 0.085 0.000 0.983 88 V HN 0.458 nan 8.190 nan 0.000 0.445 89 L N 3.856 125.191 121.223 0.187 0.000 2.370 89 L HA 0.668 5.008 4.340 0.000 0.000 0.266 89 L C -0.353 176.705 176.870 0.315 0.000 1.002 89 L CA -0.271 54.716 54.840 0.244 0.000 0.818 89 L CB 2.067 44.238 42.059 0.187 0.000 1.325 89 L HN 0.722 nan 8.230 nan 0.000 0.418 90 E N 0.914 121.316 120.200 0.337 0.000 2.248 90 E HA 0.445 4.795 4.350 0.000 0.000 0.267 90 E C -2.051 174.721 176.600 0.287 0.000 0.877 90 E CA -0.677 55.876 56.400 0.255 0.000 0.759 90 E CB 1.882 31.647 29.700 0.108 0.000 1.182 90 E HN 0.493 nan 8.360 nan 0.000 0.418 91 Y N 3.897 124.271 120.300 0.123 0.000 2.361 91 Y HA 0.522 5.073 4.550 0.000 0.000 0.337 91 Y C -1.648 174.311 175.900 0.100 0.000 0.965 91 Y CA -1.178 56.999 58.100 0.128 0.000 1.091 91 Y CB 1.394 39.950 38.460 0.161 0.000 1.182 91 Y HN 0.656 nan 8.280 nan 0.000 0.450 92 C N 6.099 125.128 119.300 -0.453 0.000 2.431 92 C HA 0.889 5.349 4.460 0.000 0.000 0.321 92 C C -1.028 173.646 174.990 -0.528 0.000 1.202 92 C CA 0.015 58.798 59.018 -0.391 0.000 1.398 92 C CB -0.156 27.483 27.740 -0.167 0.000 2.047 92 C HN 0.971 nan 8.230 nan 0.000 0.465 93 S N 5.186 120.640 115.700 -0.409 0.000 2.569 93 S HA 0.668 5.138 4.470 0.000 0.000 0.280 93 S C -1.157 173.404 174.600 -0.064 0.000 1.111 93 S CA -0.782 57.285 58.200 -0.221 0.000 0.887 93 S CB 1.319 64.408 63.200 -0.185 0.000 1.095 93 S HN 0.830 nan 8.310 nan 0.000 0.476 94 K N 0.666 121.070 120.400 0.008 0.000 2.179 94 K HA 0.494 4.814 4.320 0.000 0.000 0.238 94 K C -2.703 173.933 176.600 0.060 0.000 1.033 94 K CA -2.202 54.099 56.287 0.025 0.000 0.926 94 K CB -0.050 32.462 32.500 0.019 0.000 1.151 94 K HN 0.376 nan 8.250 nan 0.000 0.492 95 P HA -0.029 nan 4.420 nan 0.000 0.267 95 P C -1.120 176.232 177.300 0.088 0.000 1.200 95 P CA 0.412 63.550 63.100 0.063 0.000 0.772 95 P CB 0.127 31.854 31.700 0.046 0.000 0.855 96 N N -1.244 117.506 118.700 0.084 0.000 2.688 96 N HA -0.156 4.584 4.740 0.000 0.000 0.258 96 N C -0.503 175.066 175.510 0.099 0.000 1.016 96 N CA 1.269 54.371 53.050 0.087 0.000 0.747 96 N CB -1.744 36.786 38.487 0.073 0.000 0.895 96 N HN 0.507 nan 8.380 nan 0.000 0.543 97 T N -2.737 111.887 114.554 0.115 0.000 2.924 97 T HA 0.769 5.119 4.350 0.000 0.000 0.291 97 T C -0.555 174.230 174.700 0.142 0.000 1.045 97 T CA -1.079 61.093 62.100 0.119 0.000 1.015 97 T CB 2.572 71.534 68.868 0.156 0.000 1.103 97 T HN 0.241 nan 8.240 nan 0.000 0.496 98 L N 1.467 122.767 121.223 0.128 0.000 2.436 98 L HA 0.752 5.093 4.340 0.000 0.000 0.268 98 L C -1.736 175.234 176.870 0.166 0.000 0.974 98 L CA -1.085 53.849 54.840 0.157 0.000 0.826 98 L CB 1.957 44.071 42.059 0.092 0.000 1.291 98 L HN 0.789 nan 8.230 nan 0.000 0.406 99 L N 5.579 126.931 121.223 0.216 0.000 2.255 99 L HA 0.493 4.833 4.340 0.000 0.000 0.289 99 L C -0.661 176.304 176.870 0.158 0.000 1.046 99 L CA -0.052 54.889 54.840 0.167 0.000 0.816 99 L CB 0.587 42.691 42.059 0.075 0.000 1.197 99 L HN 0.646 nan 8.230 nan 0.000 0.427 100 L N 7.681 128.981 121.223 0.128 0.000 2.543 100 L HA 0.116 4.457 4.340 0.000 0.000 0.285 100 L C -1.629 175.352 176.870 0.184 0.000 1.236 100 L CA -1.406 53.508 54.840 0.122 0.000 0.871 100 L CB -0.178 41.948 42.059 0.112 0.000 1.121 100 L HN 0.536 nan 8.230 nan 0.000 0.501 101 P HA -0.038 nan 4.420 nan 0.000 0.263 101 P C -0.985 176.302 177.300 -0.021 0.000 1.175 101 P CA 0.668 63.804 63.100 0.060 0.000 0.761 101 P CB 0.348 32.095 31.700 0.078 0.000 0.794 102 H N 0.641 119.454 119.070 -0.428 0.000 3.003 102 H HA 0.363 4.919 4.556 0.000 0.000 0.327 102 H C -1.083 174.039 175.328 -0.343 0.000 1.353 102 H CA -0.767 54.959 56.048 -0.537 0.000 1.142 102 H CB 1.054 29.942 29.762 -1.457 0.000 1.864 102 H HN 0.638 nan 8.280 nan 0.000 0.529 103 H N 0.368 119.296 119.070 -0.237 0.000 2.731 103 H HA 0.659 5.216 4.556 0.000 0.000 0.368 103 H C -1.146 174.219 175.328 0.062 0.000 1.168 103 H CA -0.692 55.290 56.048 -0.110 0.000 1.181 103 H CB 2.279 32.031 29.762 -0.018 0.000 1.743 103 H HN 0.502 nan 8.280 nan 0.000 0.547 104 S N -0.029 115.793 115.700 0.203 0.000 2.578 104 S HA 0.091 4.561 4.470 0.000 0.000 0.301 104 S C 0.541 175.252 174.600 0.184 0.000 1.091 104 S CA -0.454 57.853 58.200 0.178 0.000 1.032 104 S CB 1.011 64.334 63.200 0.204 0.000 1.064 104 S HN 0.793 nan 8.310 nan 0.000 0.508 105 D N 1.592 122.064 120.400 0.119 0.000 2.340 105 D HA 0.131 4.771 4.640 0.000 0.000 0.220 105 D C 0.177 176.372 176.300 -0.174 0.000 1.039 105 D CA 0.077 54.084 54.000 0.011 0.000 0.866 105 D CB 0.015 40.816 40.800 0.002 0.000 0.913 105 D HN 0.207 nan 8.370 nan 0.000 0.523 106 S N -0.140 115.521 115.700 -0.066 0.000 2.648 106 S HA 0.322 4.793 4.470 0.000 0.000 0.305 106 S C -0.615 174.060 174.600 0.125 0.000 1.094 106 S CA -0.867 57.294 58.200 -0.064 0.000 0.983 106 S CB 1.897 65.052 63.200 -0.076 0.000 1.101 106 S HN 0.015 nan 8.310 nan 0.000 0.514 107 D N 1.386 121.914 120.400 0.213 0.000 2.302 107 D HA 0.425 5.065 4.640 0.000 0.000 0.248 107 D C -0.669 175.695 176.300 0.106 0.000 1.094 107 D CA 0.118 54.221 54.000 0.171 0.000 0.897 107 D CB 0.670 41.584 40.800 0.190 0.000 1.200 107 D HN 0.247 nan 8.370 nan 0.000 0.429 108 L N 1.982 123.241 121.223 0.059 0.000 2.365 108 L HA 0.338 4.679 4.340 0.000 0.000 0.273 108 L C -0.766 176.131 176.870 0.044 0.000 1.000 108 L CA -1.076 53.792 54.840 0.048 0.000 0.819 108 L CB 2.029 44.084 42.059 -0.007 0.000 1.284 108 L HN 0.077 nan 8.230 nan 0.000 0.418 109 L N 4.624 125.918 121.223 0.118 0.000 2.283 109 L HA 0.449 4.789 4.340 0.000 0.000 0.281 109 L C -0.583 176.341 176.870 0.090 0.000 1.033 109 L CA -0.259 54.645 54.840 0.105 0.000 0.848 109 L CB 1.361 43.532 42.059 0.188 0.000 1.226 109 L HN 0.230 nan 8.230 nan 0.000 0.429 110 V N 6.112 126.037 119.914 0.018 0.000 2.432 110 V HA 0.392 4.512 4.120 0.000 0.000 0.275 110 V C -0.311 175.800 176.094 0.029 0.000 1.043 110 V CA -0.480 61.836 62.300 0.026 0.000 0.925 110 V CB 1.392 33.196 31.823 -0.032 0.000 0.985 110 V HN 0.586 nan 8.190 nan 0.000 0.466 111 L N 6.712 127.973 121.223 0.064 0.000 2.372 111 L HA 0.554 4.895 4.340 0.000 0.000 0.274 111 L C -0.318 176.593 176.870 0.069 0.000 0.988 111 L CA -0.164 54.707 54.840 0.051 0.000 0.833 111 L CB 1.975 44.062 42.059 0.046 0.000 1.236 111 L HN 0.414 nan 8.230 nan 0.000 0.410 112 V N 7.228 127.176 119.914 0.057 0.000 2.397 112 V HA 0.076 4.196 4.120 0.000 0.000 0.262 112 V C 1.462 177.588 176.094 0.054 0.000 1.047 112 V CA 0.102 62.443 62.300 0.068 0.000 1.003 112 V CB 0.445 32.304 31.823 0.060 0.000 1.037 112 V HN 0.794 nan 8.190 nan 0.000 0.480 113 L N 2.958 124.216 121.223 0.059 0.000 2.179 113 L HA 0.238 4.579 4.340 0.000 0.000 0.208 113 L C 1.061 177.951 176.870 0.033 0.000 1.096 113 L CA 1.057 55.922 54.840 0.043 0.000 0.779 113 L CB 0.184 42.270 42.059 0.044 0.000 0.922 113 L HN 0.696 nan 8.230 nan 0.000 0.443 114 E N -1.369 118.853 120.200 0.037 0.000 2.363 114 E HA 0.449 4.799 4.350 0.000 0.000 0.281 114 E C -0.557 176.064 176.600 0.035 0.000 0.953 114 E CA 0.136 56.552 56.400 0.028 0.000 0.778 114 E CB 1.822 31.532 29.700 0.017 0.000 1.220 114 E HN 0.072 nan 8.360 nan 0.000 0.431 115 G N 2.357 111.176 108.800 0.033 0.000 2.548 115 G HA2 -0.200 3.760 3.960 0.000 0.000 0.208 115 G HA3 -0.200 3.760 3.960 0.000 0.000 0.208 115 G C -0.952 173.977 174.900 0.048 0.000 1.308 115 G CA -0.022 45.101 45.100 0.039 0.000 0.924 115 G HN 0.635 nan 8.290 nan 0.000 0.540 116 Q N -0.613 119.221 119.800 0.058 0.000 2.421 116 Q HA 0.719 5.059 4.340 0.000 0.000 0.280 116 Q C -0.619 175.431 176.000 0.084 0.000 1.085 116 Q CA -0.276 55.565 55.803 0.064 0.000 0.807 116 Q CB 1.951 30.722 28.738 0.055 0.000 1.405 116 Q HN 2.208 nan 8.270 nan 0.000 0.419 117 A N 2.857 125.732 122.820 0.092 0.000 2.587 117 A HA 0.684 5.004 4.320 0.000 0.000 0.293 117 A C -1.663 175.987 177.584 0.110 0.000 1.087 117 A CA -0.626 51.481 52.037 0.117 0.000 0.692 117 A CB 1.458 20.544 19.000 0.143 0.000 1.291 117 A HN 0.579 nan 8.150 nan 0.000 0.407 118 I N 1.648 122.291 120.570 0.121 0.000 2.362 118 I HA 0.441 4.612 4.170 0.000 0.000 0.289 118 I C -0.872 175.302 176.117 0.096 0.000 0.994 118 I CA -0.449 60.911 61.300 0.101 0.000 1.158 118 I CB 1.045 39.103 38.000 0.096 0.000 1.315 118 I HN 0.576 nan 8.210 nan 0.000 0.451 119 L N 8.219 129.494 121.223 0.087 0.000 2.313 119 L HA 0.604 4.944 4.340 0.000 0.000 0.283 119 L C -0.795 176.059 176.870 -0.026 0.000 1.013 119 L CA -0.357 54.524 54.840 0.069 0.000 0.816 119 L CB 1.714 43.844 42.059 0.118 0.000 1.236 119 L HN 0.288 nan 8.230 nan 0.000 0.419 120 V N 6.501 126.276 119.914 -0.232 0.000 2.409 120 V HA 0.445 4.565 4.120 0.000 0.000 0.291 120 V C -0.187 175.777 176.094 -0.217 0.000 1.020 120 V CA -0.568 61.502 62.300 -0.383 0.000 0.848 120 V CB 1.524 32.790 31.823 -0.928 0.000 0.990 120 V HN 0.577 nan 8.190 nan 0.000 0.430 121 L N 5.311 126.496 121.223 -0.064 0.000 2.282 121 L HA 0.605 4.945 4.340 0.000 0.000 0.288 121 L C -0.439 176.444 176.870 0.021 0.000 1.033 121 L CA -0.780 54.082 54.840 0.035 0.000 0.807 121 L CB 1.826 43.932 42.059 0.079 0.000 1.209 121 L HN 0.335 nan 8.230 nan 0.000 0.423 122 V N 3.525 123.480 119.914 0.068 0.000 2.407 122 V HA 0.338 4.458 4.120 0.000 0.000 0.278 122 V C -0.018 176.107 176.094 0.050 0.000 1.037 122 V CA -0.682 61.659 62.300 0.069 0.000 0.900 122 V CB 1.301 33.193 31.823 0.115 0.000 0.983 122 V HN 0.722 nan 8.190 nan 0.000 0.459 123 N N 6.705 125.424 118.700 0.032 0.000 2.404 123 N HA 0.444 5.184 4.740 0.000 0.000 0.297 123 N C -1.857 173.663 175.510 0.018 0.000 1.163 123 N CA -1.606 51.456 53.050 0.020 0.000 0.864 123 N CB 1.827 40.321 38.487 0.012 0.000 1.247 123 N HN 0.300 nan 8.380 nan 0.000 0.510 124 P HA -0.086 nan 4.420 nan 0.000 0.230 124 P C 0.260 177.565 177.300 0.008 0.000 1.158 124 P CA 1.199 64.304 63.100 0.008 0.000 0.769 124 P CB 0.515 32.213 31.700 -0.003 0.000 0.807 125 D N -0.806 119.597 120.400 0.006 0.000 2.338 125 D HA 0.198 4.839 4.640 0.000 0.000 0.208 125 D C 1.152 177.455 176.300 0.005 0.000 0.997 125 D CA 0.921 54.923 54.000 0.004 0.000 0.880 125 D CB 0.550 41.350 40.800 0.000 0.000 0.980 125 D HN 0.169 nan 8.370 nan 0.000 0.509 126 G N -0.846 107.959 108.800 0.008 0.000 2.441 126 G HA2 0.367 4.327 3.960 0.000 0.000 0.225 126 G HA3 0.367 4.327 3.960 0.000 0.000 0.225 126 G C -1.479 173.426 174.900 0.007 0.000 1.200 126 G CA -0.397 44.708 45.100 0.007 0.000 0.947 126 G HN 0.311 nan 8.290 nan 0.000 0.484 127 R N -0.507 119.988 120.500 -0.009 0.000 2.710 127 R HA 0.689 5.029 4.340 0.000 0.000 0.270 127 R C -2.204 174.047 176.300 -0.081 0.000 1.021 127 R CA -0.947 55.138 56.100 -0.025 0.000 0.889 127 R CB 2.074 32.373 30.300 -0.002 0.000 1.243 127 R HN 0.387 nan 8.270 nan 0.000 0.464 128 D N 1.247 121.567 120.400 -0.132 0.000 2.505 128 D HA 0.318 4.958 4.640 0.000 0.000 0.249 128 D C -0.843 175.194 176.300 -0.438 0.000 1.082 128 D CA -0.378 53.443 54.000 -0.300 0.000 0.839 128 D CB 2.584 43.207 40.800 -0.296 0.000 1.317 128 D HN 0.445 nan 8.370 nan 0.000 0.497 129 T N 1.926 116.174 114.554 -0.509 0.000 2.824 129 T HA 0.469 4.819 4.350 0.000 0.000 0.280 129 T C -0.771 173.602 174.700 -0.546 0.000 0.995 129 T CA -0.422 61.440 62.100 -0.395 0.000 1.009 129 T CB 0.623 69.374 68.868 -0.194 0.000 0.955 129 T HN 0.151 nan 8.240 nan 0.000 0.452 130 Y N 1.151 121.429 120.300 -0.037 0.000 2.442 130 Y HA 0.500 5.051 4.550 0.000 0.000 0.344 130 Y C 0.174 176.070 175.900 -0.006 0.000 0.976 130 Y CA -1.224 56.863 58.100 -0.022 0.000 1.040 130 Y CB 1.861 40.302 38.460 -0.031 0.000 1.228 130 Y HN 0.429 nan 8.280 nan 0.000 0.451 131 K N 4.151 124.653 120.400 0.170 0.000 2.316 131 K HA 0.589 4.910 4.320 0.000 0.000 0.267 131 K C -1.592 175.066 176.600 0.098 0.000 1.025 131 K CA -0.264 56.087 56.287 0.107 0.000 0.896 131 K CB 0.408 32.953 32.500 0.075 0.000 1.124 131 K HN 0.698 nan 8.250 nan 0.000 0.451 132 L N 3.528 124.803 121.223 0.086 0.000 2.309 132 L HA 0.407 4.747 4.340 0.000 0.000 0.282 132 L C -0.194 176.708 176.870 0.054 0.000 1.036 132 L CA -0.888 53.988 54.840 0.060 0.000 0.806 132 L CB 1.431 43.523 42.059 0.056 0.000 1.220 132 L HN 0.604 nan 8.230 nan 0.000 0.429 133 D N 0.894 121.318 120.400 0.040 0.000 2.299 133 D HA 0.131 4.771 4.640 0.000 0.000 0.243 133 D C -0.303 176.016 176.300 0.031 0.000 0.982 133 D CA -0.494 53.528 54.000 0.036 0.000 0.924 133 D CB 1.512 42.329 40.800 0.029 0.000 1.238 133 D HN 0.295 nan 8.370 nan 0.000 0.484 134 Q N 0.473 120.292 119.800 0.031 0.000 2.320 134 Q HA 0.114 4.454 4.340 0.000 0.000 0.311 134 Q C 0.784 176.796 176.000 0.019 0.000 1.083 134 Q CA 1.335 57.154 55.803 0.027 0.000 1.001 134 Q CB 0.166 28.918 28.738 0.024 0.000 1.074 134 Q HN 0.826 nan 8.270 nan 0.000 0.379 135 G N 4.259 113.070 108.800 0.018 0.000 2.213 135 G HA2 -0.194 3.767 3.960 0.000 0.000 0.226 135 G HA3 -0.194 3.767 3.960 0.000 0.000 0.226 135 G C -0.216 174.685 174.900 0.002 0.000 0.992 135 G CA 0.061 45.166 45.100 0.009 0.000 0.632 135 G HN 0.624 nan 8.290 nan 0.000 0.511 136 D N 1.289 121.692 120.400 0.005 0.000 2.341 136 D HA 0.664 5.304 4.640 0.000 0.000 0.245 136 D C 0.556 176.847 176.300 -0.015 0.000 1.106 136 D CA 1.164 55.159 54.000 -0.008 0.000 0.905 136 D CB 1.494 42.292 40.800 -0.004 0.000 1.202 136 D HN 0.880 nan 8.370 nan 0.000 0.426 137 A N 1.692 124.491 122.820 -0.037 0.000 2.498 137 A HA 0.821 5.142 4.320 0.000 0.000 0.298 137 A C -0.981 176.553 177.584 -0.084 0.000 1.075 137 A CA -0.642 51.369 52.037 -0.043 0.000 0.714 137 A CB 1.438 20.417 19.000 -0.035 0.000 1.299 137 A HN 0.550 nan 8.150 nan 0.000 0.407 138 I N 0.069 120.582 120.570 -0.095 0.000 2.828 138 I HA 0.390 4.561 4.170 0.000 0.000 0.295 138 I C -1.117 174.926 176.117 -0.124 0.000 1.459 138 I CA -0.556 60.654 61.300 -0.151 0.000 1.015 138 I CB 1.959 39.806 38.000 -0.254 0.000 1.345 138 I HN 0.752 nan 8.210 nan 0.000 0.449 139 K N 7.218 127.546 120.400 -0.120 0.000 2.201 139 K HA 0.606 4.926 4.320 0.000 0.000 0.278 139 K C -1.421 175.106 176.600 -0.122 0.000 1.027 139 K CA -0.492 55.745 56.287 -0.083 0.000 0.909 139 K CB 1.015 33.488 32.500 -0.045 0.000 1.062 139 K HN 0.528 nan 8.250 nan 0.000 0.465 140 I N 4.701 125.191 120.570 -0.132 0.000 2.382 140 I HA 0.137 4.307 4.170 0.000 0.000 0.285 140 I C -0.035 176.035 176.117 -0.077 0.000 1.007 140 I CA -0.771 60.419 61.300 -0.183 0.000 1.142 140 I CB 1.764 39.510 38.000 -0.423 0.000 1.289 140 I HN 0.558 nan 8.210 nan 0.000 0.453 141 Q N 4.127 123.907 119.800 -0.033 0.000 2.337 141 Q HA 0.347 4.687 4.340 0.000 0.000 0.270 141 Q C 0.374 176.415 176.000 0.069 0.000 1.002 141 Q CA -0.469 55.349 55.803 0.025 0.000 0.888 141 Q CB 1.258 30.004 28.738 0.014 0.000 1.222 141 Q HN 0.778 nan 8.270 nan 0.000 0.400 142 A N 1.788 124.696 122.820 0.147 0.000 2.587 142 A HA 0.291 4.611 4.320 0.000 0.000 0.233 142 A C 1.263 178.933 177.584 0.144 0.000 1.049 142 A CA 0.855 53.008 52.037 0.194 0.000 0.754 142 A CB -0.477 18.737 19.000 0.356 0.000 0.977 142 A HN 1.073 nan 8.150 nan 0.000 0.509 143 G N 1.495 110.385 108.800 0.151 0.000 2.176 143 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 143 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 143 G C 0.380 175.264 174.900 -0.028 0.000 0.979 143 G CA 0.566 45.677 45.100 0.019 0.000 0.641 143 G HN 1.344 nan 8.290 nan 0.000 0.530 144 T N 3.353 117.955 114.554 0.080 0.000 2.729 144 T HA 0.516 4.867 4.350 0.000 0.000 0.296 144 T C -2.208 172.607 174.700 0.192 0.000 0.928 144 T CA -0.718 61.434 62.100 0.087 0.000 1.045 144 T CB 1.985 70.893 68.868 0.066 0.000 0.902 144 T HN 0.104 nan 8.240 nan 0.000 0.500 145 P HA 0.481 nan 4.420 nan 0.000 0.274 145 P C -0.830 176.590 177.300 0.201 0.000 1.231 145 P CA -0.417 62.761 63.100 0.131 0.000 0.790 145 P CB 0.376 32.143 31.700 0.111 0.000 0.951 146 F N 0.236 120.126 119.950 -0.101 0.000 2.719 146 F HA 0.697 5.224 4.527 0.000 0.000 0.309 146 F C -1.987 173.832 175.800 0.033 0.000 1.138 146 F CA -1.484 56.468 58.000 -0.081 0.000 0.943 146 F CB 0.852 39.770 39.000 -0.137 0.000 1.304 146 F HN 0.379 nan 8.300 nan 0.000 0.445 147 Y N 1.155 121.518 120.300 0.106 0.000 2.553 147 Y HA 0.863 5.413 4.550 0.000 0.000 0.347 147 Y C -2.188 173.834 175.900 0.202 0.000 1.019 147 Y CA -1.747 56.387 58.100 0.057 0.000 1.032 147 Y CB 1.518 40.004 38.460 0.042 0.000 1.284 147 Y HN 0.851 nan 8.280 nan 0.000 0.466 148 L N 3.762 125.185 121.223 0.334 0.000 2.346 148 L HA 0.712 5.052 4.340 0.000 0.000 0.274 148 L C -1.122 175.927 176.870 0.299 0.000 1.007 148 L CA -1.220 53.788 54.840 0.280 0.000 0.818 148 L CB 1.675 43.886 42.059 0.253 0.000 1.284 148 L HN 0.778 nan 8.230 nan 0.000 0.424 149 I N 3.345 124.068 120.570 0.254 0.000 2.582 149 I HA 0.349 4.519 4.170 0.000 0.000 0.292 149 I C -0.761 175.471 176.117 0.191 0.000 1.066 149 I CA -0.777 60.659 61.300 0.227 0.000 1.053 149 I CB 2.084 40.209 38.000 0.209 0.000 1.241 149 I HN 0.518 nan 8.210 nan 0.000 0.421 150 N N 8.231 127.036 118.700 0.175 0.000 2.589 150 N HA 0.298 5.038 4.740 0.000 0.000 0.232 150 N C -1.812 173.763 175.510 0.109 0.000 1.015 150 N CA -2.454 50.678 53.050 0.137 0.000 0.931 150 N CB 1.277 39.838 38.487 0.124 0.000 1.150 150 N HN 0.290 nan 8.380 nan 0.000 0.512 151 P HA -0.035 nan 4.420 nan 0.000 0.222 151 P C 0.040 177.379 177.300 0.064 0.000 1.153 151 P CA 0.358 63.506 63.100 0.079 0.000 0.798 151 P CB 0.383 32.128 31.700 0.075 0.000 0.796 152 D N 0.250 120.686 120.400 0.061 0.000 2.390 152 D HA -0.017 4.623 4.640 0.000 0.000 0.236 152 D C 1.154 177.482 176.300 0.046 0.000 1.189 152 D CA 0.371 54.400 54.000 0.049 0.000 0.887 152 D CB 0.370 41.196 40.800 0.044 0.000 1.198 152 D HN -0.099 nan 8.370 nan 0.000 0.444 153 N N 1.581 120.303 118.700 0.037 0.000 2.205 153 N HA 0.078 4.818 4.740 0.000 0.000 0.201 153 N C -0.153 175.373 175.510 0.027 0.000 1.128 153 N CA 0.008 53.079 53.050 0.034 0.000 0.867 153 N CB 0.316 38.821 38.487 0.030 0.000 0.996 153 N HN 0.392 nan 8.380 nan 0.000 0.503 154 N N -0.064 118.651 118.700 0.024 0.000 2.249 154 N HA -0.023 4.718 4.740 0.000 0.000 0.239 154 N C 0.119 175.638 175.510 0.014 0.000 1.185 154 N CA -0.029 53.032 53.050 0.017 0.000 0.825 154 N CB 1.220 39.715 38.487 0.014 0.000 1.372 154 N HN 0.149 nan 8.380 nan 0.000 0.472 155 Q N 1.498 121.309 119.800 0.019 0.000 2.243 155 Q HA 0.259 4.599 4.340 0.000 0.000 0.252 155 Q C -0.599 175.411 176.000 0.017 0.000 0.909 155 Q CA -0.527 55.286 55.803 0.016 0.000 0.922 155 Q CB 1.059 29.808 28.738 0.019 0.000 1.215 155 Q HN 0.069 nan 8.270 nan 0.000 0.427 156 N N 1.844 120.548 118.700 0.007 0.000 2.294 156 N HA 0.227 4.968 4.740 0.000 0.000 0.248 156 N C -0.936 174.578 175.510 0.006 0.000 1.300 156 N CA -0.130 52.919 53.050 -0.001 0.000 0.925 156 N CB 0.413 38.888 38.487 -0.020 0.000 1.188 156 N HN 0.434 nan 8.380 nan 0.000 0.512 157 L N 0.381 121.598 121.223 -0.009 0.000 2.376 157 L HA 0.425 4.765 4.340 0.000 0.000 0.275 157 L C -0.799 176.060 176.870 -0.019 0.000 0.987 157 L CA -0.299 54.549 54.840 0.013 0.000 0.828 157 L CB 0.973 43.066 42.059 0.056 0.000 1.249 157 L HN 0.366 nan 8.230 nan 0.000 0.409 158 R N 6.197 126.708 120.500 0.019 0.000 2.439 158 R HA 0.676 5.016 4.340 0.000 0.000 0.310 158 R C -1.261 175.091 176.300 0.087 0.000 0.955 158 R CA -0.611 55.503 56.100 0.023 0.000 0.853 158 R CB 1.797 32.100 30.300 0.005 0.000 1.171 158 R HN 0.620 nan 8.270 nan 0.000 0.449 159 I N 3.521 124.181 120.570 0.150 0.000 2.569 159 I HA 0.333 4.503 4.170 0.000 0.000 0.296 159 I C -0.928 175.306 176.117 0.195 0.000 1.028 159 I CA -1.208 60.209 61.300 0.195 0.000 1.082 159 I CB 2.210 40.388 38.000 0.296 0.000 1.264 159 I HN 0.281 nan 8.210 nan 0.000 0.429 160 L N 6.354 127.677 121.223 0.165 0.000 2.307 160 L HA 0.462 4.802 4.340 0.000 0.000 0.284 160 L C -0.801 176.186 176.870 0.195 0.000 1.023 160 L CA -0.122 54.827 54.840 0.182 0.000 0.810 160 L CB 0.964 43.114 42.059 0.153 0.000 1.231 160 L HN 0.432 nan 8.230 nan 0.000 0.423 161 K N 5.290 125.826 120.400 0.226 0.000 2.425 161 K HA 0.321 4.641 4.320 0.000 0.000 0.259 161 K C -1.501 175.251 176.600 0.254 0.000 0.978 161 K CA -0.457 55.956 56.287 0.210 0.000 0.883 161 K CB 1.327 33.940 32.500 0.189 0.000 1.110 161 K HN 0.396 nan 8.250 nan 0.000 0.436 162 F N 2.848 122.856 119.950 0.097 0.000 2.391 162 F HA 0.400 4.927 4.527 0.000 0.000 0.359 162 F C -0.242 175.633 175.800 0.125 0.000 1.122 162 F CA -0.768 57.297 58.000 0.109 0.000 1.120 162 F CB 0.685 39.728 39.000 0.072 0.000 1.142 162 F HN 0.507 nan 8.300 nan 0.000 0.483 163 A N 6.932 129.603 122.820 -0.248 0.000 2.290 163 A HA 0.685 5.005 4.320 0.000 0.000 0.310 163 A C -0.929 176.541 177.584 -0.190 0.000 1.202 163 A CA -0.541 51.413 52.037 -0.138 0.000 0.837 163 A CB 0.180 19.134 19.000 -0.077 0.000 1.139 163 A HN 0.647 nan 8.150 nan 0.000 0.509 164 I N 2.767 123.337 120.570 0.001 0.000 2.330 164 I HA 0.273 4.443 4.170 0.000 0.000 0.286 164 I C 0.842 176.996 176.117 0.063 0.000 1.025 164 I CA 0.132 61.483 61.300 0.083 0.000 1.197 164 I CB 1.640 39.785 38.000 0.242 0.000 1.358 164 I HN 0.677 nan 8.210 nan 0.000 0.467 165 T N 2.314 116.831 114.554 -0.062 0.000 2.909 165 T HA 0.566 4.916 4.350 0.000 0.000 0.286 165 T C 0.397 175.094 174.700 -0.005 0.000 1.002 165 T CA -0.279 61.751 62.100 -0.116 0.000 1.074 165 T CB 1.130 69.900 68.868 -0.163 0.000 0.984 165 T HN 0.533 nan 8.240 nan 0.000 0.495 166 F N -0.483 119.439 119.950 -0.046 0.000 2.828 166 F HA 0.448 4.976 4.527 0.000 0.000 0.368 166 F C 1.933 177.719 175.800 -0.023 0.000 0.877 166 F CA -0.836 57.141 58.000 -0.038 0.000 1.071 166 F CB -0.074 38.911 39.000 -0.024 0.000 1.006 166 F HN 0.570 nan 8.300 nan 0.000 0.598 167 R N 1.564 121.821 120.500 -0.404 0.000 2.057 167 R HA 0.139 4.480 4.340 0.000 0.000 0.229 167 R C 0.472 176.721 176.300 -0.086 0.000 1.136 167 R CA 1.137 57.136 56.100 -0.169 0.000 0.952 167 R CB 0.078 30.212 30.300 -0.276 0.000 0.848 167 R HN 0.280 nan 8.270 nan 0.000 0.430 168 R N 1.012 121.437 120.500 -0.126 0.000 2.472 168 R HA 0.329 4.669 4.340 0.000 0.000 0.294 168 R C -2.618 173.630 176.300 -0.086 0.000 1.243 168 R CA -2.183 53.871 56.100 -0.075 0.000 1.023 168 R CB 1.722 31.984 30.300 -0.064 0.000 1.157 168 R HN 0.045 nan 8.270 nan 0.000 0.530 169 P HA -0.077 nan 4.420 nan 0.000 0.259 169 P C 0.534 177.788 177.300 -0.076 0.000 1.155 169 P CA 1.655 64.710 63.100 -0.073 0.000 0.759 169 P CB 0.651 32.321 31.700 -0.049 0.000 0.753 170 G N 1.876 110.617 108.800 -0.098 0.000 2.189 170 G HA2 -0.234 3.726 3.960 0.000 0.000 0.267 170 G HA3 -0.234 3.726 3.960 0.000 0.000 0.267 170 G C 0.226 175.075 174.900 -0.085 0.000 0.975 170 G CA 0.399 45.449 45.100 -0.083 0.000 0.644 170 G HN 0.617 nan 8.290 nan 0.000 0.537 171 T N -0.016 114.484 114.554 -0.090 0.000 2.807 171 T HA 0.600 4.951 4.350 0.000 0.000 0.279 171 T C -0.542 174.101 174.700 -0.095 0.000 0.993 171 T CA 0.114 62.164 62.100 -0.083 0.000 0.970 171 T CB 2.614 71.440 68.868 -0.071 0.000 0.950 171 T HN 1.005 nan 8.240 nan 0.000 0.441 172 V N 3.480 123.348 119.914 -0.077 0.000 2.531 172 V HA 0.620 4.741 4.120 0.000 0.000 0.301 172 V C -1.271 174.796 176.094 -0.044 0.000 1.034 172 V CA -0.581 61.681 62.300 -0.063 0.000 0.865 172 V CB 1.688 33.483 31.823 -0.046 0.000 0.995 172 V HN 0.780 nan 8.190 nan 0.000 0.424 173 E N 3.935 124.117 120.200 -0.031 0.000 2.227 173 E HA 0.565 4.915 4.350 0.000 0.000 0.268 173 E C -1.597 174.984 176.600 -0.031 0.000 0.907 173 E CA -0.608 55.751 56.400 -0.068 0.000 0.786 173 E CB 2.308 31.956 29.700 -0.087 0.000 1.191 173 E HN 0.711 nan 8.360 nan 0.000 0.411 174 D N 1.190 121.512 120.400 -0.129 0.000 2.505 174 D HA 0.358 4.998 4.640 0.000 0.000 0.249 174 D C -0.880 175.253 176.300 -0.279 0.000 1.082 174 D CA -0.398 53.558 54.000 -0.074 0.000 0.839 174 D CB 0.889 41.700 40.800 0.018 0.000 1.317 174 D HN 0.164 nan 8.370 nan 0.000 0.497 175 F N 2.068 121.799 119.950 -0.364 0.000 2.332 175 F HA 0.368 4.895 4.527 0.000 0.000 0.368 175 F C -0.004 175.785 175.800 -0.017 0.000 1.110 175 F CA -0.722 57.115 58.000 -0.272 0.000 1.087 175 F CB 0.400 38.912 39.000 -0.814 0.000 1.235 175 F HN 0.123 nan 8.300 nan 0.000 0.470 176 F N 3.471 123.560 119.950 0.230 0.000 2.404 176 F HA 0.236 4.763 4.527 0.000 0.000 0.345 176 F C 1.016 176.919 175.800 0.171 0.000 1.110 176 F CA -0.550 57.555 58.000 0.174 0.000 1.130 176 F CB 1.080 40.059 39.000 -0.034 0.000 1.129 176 F HN 0.291 nan 8.300 nan 0.000 0.500 177 L N 1.458 122.811 121.223 0.217 0.000 2.217 177 L HA 0.034 4.374 4.340 0.000 0.000 0.211 177 L C 0.850 177.692 176.870 -0.047 0.000 1.107 177 L CA 1.130 55.938 54.840 -0.053 0.000 0.783 177 L CB -0.714 41.343 42.059 -0.003 0.000 0.919 177 L HN 0.378 nan 8.230 nan 0.000 0.442 178 S N -1.004 114.728 115.700 0.054 0.000 2.537 178 S HA 0.277 4.747 4.470 0.000 0.000 0.275 178 S C 0.399 174.987 174.600 -0.020 0.000 1.272 178 S CA -0.495 57.705 58.200 -0.001 0.000 1.050 178 S CB 1.239 64.438 63.200 -0.002 0.000 0.961 178 S HN 0.130 nan 8.310 nan 0.000 0.496 179 S N 2.554 118.231 115.700 -0.039 0.000 2.513 179 S HA 0.595 5.066 4.470 0.000 0.000 0.276 179 S C 0.538 175.108 174.600 -0.049 0.000 1.254 179 S CA -0.667 57.511 58.200 -0.036 0.000 1.053 179 S CB 0.591 63.774 63.200 -0.029 0.000 0.958 179 S HN 0.869 nan 8.310 nan 0.000 0.491 180 T N 0.511 115.031 114.554 -0.057 0.000 2.804 180 T HA 0.482 4.832 4.350 0.000 0.000 0.290 180 T C 0.817 175.500 174.700 -0.029 0.000 1.099 180 T CA -1.014 61.053 62.100 -0.054 0.000 1.011 180 T CB 1.030 69.835 68.868 -0.106 0.000 1.291 180 T HN 0.319 nan 8.240 nan 0.000 0.523 181 K N 0.075 120.472 120.400 -0.006 0.000 1.985 181 K HA -0.110 4.210 4.320 0.000 0.000 0.210 181 K C 2.434 179.034 176.600 -0.001 0.000 1.047 181 K CA 1.239 57.528 56.287 0.003 0.000 0.932 181 K CB -0.353 32.156 32.500 0.016 0.000 0.716 181 K HN 0.577 nan 8.250 nan 0.000 0.439 182 R N 0.716 121.223 120.500 0.011 0.000 2.133 182 R HA -0.161 4.179 4.340 0.000 0.000 0.245 182 R C 0.078 176.360 176.300 -0.030 0.000 1.137 182 R CA 1.361 57.463 56.100 0.004 0.000 0.947 182 R CB -0.087 30.227 30.300 0.023 0.000 0.865 182 R HN 0.083 nan 8.270 nan 0.000 0.437 183 L N -0.473 120.717 121.223 -0.055 0.000 2.545 183 L HA 0.455 4.795 4.340 0.000 0.000 0.258 183 L C -2.615 174.237 176.870 -0.030 0.000 0.942 183 L CA -2.221 52.593 54.840 -0.044 0.000 0.855 183 L CB 2.693 44.715 42.059 -0.061 0.000 1.374 183 L HN -0.004 nan 8.230 nan 0.000 0.411 184 P HA 0.187 nan 4.420 nan 0.000 0.278 184 P C -0.843 176.477 177.300 0.033 0.000 1.258 184 P CA -0.421 62.684 63.100 0.008 0.000 0.811 184 P CB 1.401 33.113 31.700 0.019 0.000 1.063 185 S N 1.028 116.737 115.700 0.015 0.000 2.546 185 S HA -0.047 4.424 4.470 0.000 0.000 0.290 185 S C 1.261 175.888 174.600 0.045 0.000 1.290 185 S CA -0.297 57.896 58.200 -0.011 0.000 1.069 185 S CB -0.512 62.637 63.200 -0.085 0.000 0.846 185 S HN 0.438 nan 8.310 nan 0.000 0.495 186 Y N 4.133 124.517 120.300 0.139 0.000 2.384 186 Y HA -0.009 4.541 4.550 0.000 0.000 0.289 186 Y C 1.462 177.476 175.900 0.191 0.000 1.152 186 Y CA 0.876 59.066 58.100 0.150 0.000 1.258 186 Y CB -0.650 37.955 38.460 0.242 0.000 0.979 186 Y HN 0.587 nan 8.280 nan 0.000 0.549 187 L N 0.756 122.007 121.223 0.046 0.000 2.265 187 L HA -0.169 4.172 4.340 0.000 0.000 0.215 187 L C 2.587 179.657 176.870 0.333 0.000 1.117 187 L CA 1.529 56.534 54.840 0.275 0.000 0.782 187 L CB -0.626 41.484 42.059 0.085 0.000 0.914 187 L HN 0.544 nan 8.230 nan 0.000 0.441 188 S N -0.448 115.365 115.700 0.188 0.000 2.522 188 S HA 0.010 4.480 4.470 0.000 0.000 0.227 188 S C 1.898 176.593 174.600 0.158 0.000 0.986 188 S CA 0.499 58.808 58.200 0.182 0.000 0.929 188 S CB -0.004 63.264 63.200 0.113 0.000 0.769 188 S HN 0.308 nan 8.310 nan 0.000 0.529 189 A N 0.250 123.131 122.820 0.101 0.000 2.206 189 A HA 0.383 4.703 4.320 0.000 0.000 0.211 189 A C 0.335 177.861 177.584 -0.096 0.000 1.158 189 A CA -0.051 51.968 52.037 -0.031 0.000 0.761 189 A CB -0.539 18.396 19.000 -0.108 0.000 0.801 189 A HN 0.496 nan 8.150 nan 0.000 0.473 190 F N 1.000 121.020 119.950 0.117 0.000 2.389 190 F HA 0.342 4.869 4.527 0.000 0.000 0.337 190 F C 1.441 177.269 175.800 0.047 0.000 1.112 190 F CA -0.159 57.891 58.000 0.083 0.000 1.192 190 F CB 0.952 40.067 39.000 0.191 0.000 1.185 190 F HN 0.146 nan 8.300 nan 0.000 0.552 191 S N 1.877 117.661 115.700 0.140 0.000 2.589 191 S HA 0.073 4.543 4.470 0.000 0.000 0.265 191 S C 1.286 175.969 174.600 0.138 0.000 1.342 191 S CA -0.532 57.692 58.200 0.041 0.000 1.005 191 S CB 0.736 63.871 63.200 -0.108 0.000 0.909 191 S HN 0.822 nan 8.310 nan 0.000 0.555 192 K N 1.398 121.803 120.400 0.009 0.000 2.063 192 K HA -0.213 4.107 4.320 0.000 0.000 0.208 192 K C 1.493 178.176 176.600 0.138 0.000 1.048 192 K CA 2.068 58.333 56.287 -0.038 0.000 0.928 192 K CB -0.509 31.812 32.500 -0.299 0.000 0.713 192 K HN 0.740 nan 8.250 nan 0.000 0.442 193 N N -0.004 118.792 118.700 0.160 0.000 2.142 193 N HA -0.105 4.636 4.740 0.000 0.000 0.186 193 N C 1.484 177.170 175.510 0.292 0.000 1.023 193 N CA 1.273 54.450 53.050 0.212 0.000 0.852 193 N CB -0.328 38.294 38.487 0.225 0.000 0.998 193 N HN 0.071 nan 8.380 nan 0.000 0.424 194 F N 1.048 121.032 119.950 0.056 0.000 2.134 194 F HA 0.000 4.528 4.527 0.000 0.000 0.299 194 F C 1.968 177.757 175.800 -0.019 0.000 1.097 194 F CA 0.694 58.700 58.000 0.011 0.000 1.264 194 F CB -0.730 38.299 39.000 0.048 0.000 1.001 194 F HN 0.000 nan 8.300 nan 0.000 0.479 195 L N -0.553 120.842 121.223 0.287 0.000 2.017 195 L HA -0.207 4.133 4.340 0.000 0.000 0.208 195 L C 2.372 179.382 176.870 0.233 0.000 1.073 195 L CA 1.486 56.489 54.840 0.272 0.000 0.745 195 L CB -0.716 41.594 42.059 0.419 0.000 0.894 195 L HN 0.123 nan 8.230 nan 0.000 0.432 196 E N 0.068 120.404 120.200 0.226 0.000 2.058 196 E HA -0.246 4.104 4.350 0.000 0.000 0.194 196 E C 2.276 178.923 176.600 0.079 0.000 0.997 196 E CA 1.257 57.760 56.400 0.170 0.000 0.801 196 E CB -0.164 29.631 29.700 0.159 0.000 0.746 196 E HN 0.501 nan 8.360 nan 0.000 0.450 197 A N 0.892 123.725 122.820 0.023 0.000 1.877 197 A HA -0.193 4.127 4.320 0.000 0.000 0.216 197 A C 2.355 179.873 177.584 -0.110 0.000 1.186 197 A CA 1.716 53.721 52.037 -0.053 0.000 0.620 197 A CB -0.581 18.352 19.000 -0.111 0.000 0.822 197 A HN 0.127 nan 8.150 nan 0.000 0.443 198 S N -0.987 114.603 115.700 -0.185 0.000 2.378 198 S HA -0.193 4.277 4.470 0.000 0.000 0.221 198 S C 1.758 176.143 174.600 -0.359 0.000 1.037 198 S CA 1.927 59.912 58.200 -0.358 0.000 1.069 198 S CB -0.671 62.182 63.200 -0.578 0.000 1.006 198 S HN 0.649 nan 8.310 nan 0.000 0.423 199 Y N 1.325 121.607 120.300 -0.030 0.000 2.583 199 Y HA 0.126 4.676 4.550 0.000 0.000 0.293 199 Y C 0.791 176.681 175.900 -0.015 0.000 1.157 199 Y CA 0.092 58.179 58.100 -0.022 0.000 1.315 199 Y CB -0.581 37.870 38.460 -0.016 0.000 1.021 199 Y HN 0.220 nan 8.280 nan 0.000 0.536 200 D N 0.659 121.107 120.400 0.079 0.000 2.737 200 D HA -0.187 4.454 4.640 0.000 0.000 0.238 200 D C -1.059 175.284 176.300 0.072 0.000 1.157 200 D CA 0.822 54.853 54.000 0.052 0.000 0.694 200 D CB -0.967 39.846 40.800 0.021 0.000 1.021 200 D HN 0.197 nan 8.370 nan 0.000 0.420 201 S N 0.518 116.274 115.700 0.094 0.000 2.537 201 S HA 0.558 5.028 4.470 0.000 0.000 0.271 201 S C -2.699 171.950 174.600 0.081 0.000 1.148 201 S CA -1.147 57.096 58.200 0.072 0.000 0.868 201 S CB 2.653 65.888 63.200 0.058 0.000 1.115 201 S HN 0.135 nan 8.310 nan 0.000 0.461 202 P HA -0.008 nan 4.420 nan 0.000 0.265 202 P C 0.122 177.481 177.300 0.097 0.000 1.193 202 P CA -0.030 63.121 63.100 0.085 0.000 0.765 202 P CB 0.416 32.150 31.700 0.057 0.000 0.823 203 Y N 4.767 125.093 120.300 0.044 0.000 2.030 203 Y HA -0.346 4.204 4.550 0.000 0.000 0.274 203 Y C 2.015 177.932 175.900 0.028 0.000 1.153 203 Y CA 2.953 61.081 58.100 0.047 0.000 1.115 203 Y CB -1.022 37.471 38.460 0.054 0.000 0.969 203 Y HN 0.442 nan 8.280 nan 0.000 0.488 204 D N -0.389 120.032 120.400 0.035 0.000 2.322 204 D HA -0.271 4.370 4.640 0.000 0.000 0.210 204 D C 1.728 177.936 176.300 -0.154 0.000 0.983 204 D CA 1.709 55.665 54.000 -0.073 0.000 0.902 204 D CB -0.667 40.173 40.800 0.066 0.000 0.905 204 D HN 0.724 nan 8.370 nan 0.000 0.483 205 E N -0.169 119.953 120.200 -0.131 0.000 2.170 205 E HA -0.029 4.321 4.350 0.000 0.000 0.191 205 E C 2.027 178.519 176.600 -0.179 0.000 0.981 205 E CA 0.224 56.555 56.400 -0.115 0.000 0.830 205 E CB -0.018 29.645 29.700 -0.061 0.000 0.775 205 E HN 0.381 nan 8.360 nan 0.000 0.470 206 I N 1.273 121.689 120.570 -0.256 0.000 2.202 206 I HA -0.225 3.946 4.170 0.000 0.000 0.242 206 I C 2.640 178.547 176.117 -0.349 0.000 1.091 206 I CA 1.385 62.505 61.300 -0.300 0.000 1.368 206 I CB -0.326 37.502 38.000 -0.288 0.000 1.058 206 I HN 0.252 nan 8.210 nan 0.000 0.410 207 E N 1.456 121.341 120.200 -0.525 0.000 2.070 207 E HA -0.334 4.017 4.350 0.000 0.000 0.197 207 E C 2.143 178.618 176.600 -0.209 0.000 1.004 207 E CA 2.024 58.184 56.400 -0.400 0.000 0.805 207 E CB -0.145 29.281 29.700 -0.457 0.000 0.744 207 E HN 0.644 nan 8.360 nan 0.000 0.451 208 Q N -0.811 118.883 119.800 -0.176 0.000 2.311 208 Q HA -0.027 4.313 4.340 0.000 0.000 0.203 208 Q C 1.712 177.647 176.000 -0.108 0.000 0.954 208 Q CA 1.471 57.207 55.803 -0.112 0.000 0.885 208 Q CB 0.129 28.818 28.738 -0.082 0.000 0.963 208 Q HN 0.116 nan 8.270 nan 0.000 0.471 209 T N 1.112 115.585 114.554 -0.135 0.000 3.009 209 T HA 0.056 4.407 4.350 0.000 0.000 0.258 209 T C 1.080 175.700 174.700 -0.134 0.000 1.063 209 T CA 1.158 63.183 62.100 -0.125 0.000 1.139 209 T CB 0.172 68.959 68.868 -0.136 0.000 0.890 209 T HN 0.452 nan 8.240 nan 0.000 0.471 210 L N -2.713 118.415 121.223 -0.159 0.000 3.699 210 L HA 0.544 4.884 4.340 0.000 0.000 0.344 210 L C 1.114 177.907 176.870 -0.128 0.000 1.196 210 L CA 0.450 55.201 54.840 -0.149 0.000 1.202 210 L CB -0.373 41.571 42.059 -0.192 0.000 1.592 210 L HN 0.027 nan 8.230 nan 0.000 0.631 211 L N -0.485 120.663 121.223 -0.125 0.000 2.515 211 L HA 0.307 4.647 4.340 0.000 0.000 0.223 211 L C 0.985 177.823 176.870 -0.054 0.000 1.079 211 L CA 0.133 54.925 54.840 -0.080 0.000 0.857 211 L CB 0.357 42.374 42.059 -0.071 0.000 1.050 211 L HN 0.337 nan 8.230 nan 0.000 0.476 212 Q N 1.994 121.754 119.800 -0.066 0.000 2.311 212 Q HA -0.059 4.281 4.340 0.000 0.000 0.272 212 Q C 0.145 176.124 176.000 -0.036 0.000 1.012 212 Q CA 0.169 55.946 55.803 -0.043 0.000 0.891 212 Q CB 0.598 29.307 28.738 -0.049 0.000 1.201 212 Q HN 0.083 nan 8.270 nan 0.000 0.391 213 E N 2.909 123.095 120.200 -0.023 0.000 2.406 213 E HA -0.173 4.177 4.350 0.000 0.000 0.247 213 E C -0.029 176.556 176.600 -0.025 0.000 1.160 213 E CA -0.025 56.361 56.400 -0.022 0.000 0.950 213 E CB 0.465 30.157 29.700 -0.013 0.000 0.993 213 E HN 0.575 nan 8.360 nan 0.000 0.472 214 E N 3.517 123.698 120.200 -0.032 0.000 2.275 214 E HA -0.007 4.343 4.350 0.000 0.000 0.239 214 E C -0.116 176.468 176.600 -0.027 0.000 0.897 214 E CA 0.141 56.522 56.400 -0.032 0.000 1.044 214 E CB 0.061 29.736 29.700 -0.041 0.000 1.416 214 E HN 0.424 nan 8.360 nan 0.000 0.513 215 Q N 0.887 120.667 119.800 -0.034 0.000 2.469 215 Q HA -0.069 4.271 4.340 0.000 0.000 0.279 215 Q C 0.752 176.745 176.000 -0.012 0.000 1.097 215 Q CA 0.564 56.350 55.803 -0.029 0.000 0.951 215 Q CB 0.581 29.292 28.738 -0.045 0.000 1.297 215 Q HN 0.394 nan 8.270 nan 0.000 0.465 216 E N 0.194 120.400 120.200 0.010 0.000 2.060 216 E HA 0.046 4.396 4.350 0.000 0.000 0.189 216 E C 0.465 177.115 176.600 0.083 0.000 0.974 216 E CA 1.223 57.646 56.400 0.039 0.000 0.808 216 E CB 0.023 29.754 29.700 0.052 0.000 0.768 216 E HN 0.658 nan 8.360 nan 0.000 0.453 217 G N -1.235 107.637 108.800 0.120 0.000 2.949 217 G HA2 0.369 4.329 3.960 0.000 0.000 0.285 217 G HA3 0.369 4.329 3.960 0.000 0.000 0.285 217 G C 0.438 175.267 174.900 -0.119 0.000 1.395 217 G CA -0.104 45.127 45.100 0.219 0.000 0.901 217 G HN 0.253 nan 8.290 nan 0.000 0.519 218 V N -2.110 117.425 119.914 -0.632 0.000 3.041 218 V HA 0.364 4.484 4.120 0.000 0.000 0.260 218 V C 0.841 176.777 176.094 -0.263 0.000 1.105 218 V CA 0.649 62.564 62.300 -0.641 0.000 1.125 218 V CB -0.855 30.213 31.823 -1.259 0.000 0.730 218 V HN 0.376 nan 8.190 nan 0.000 0.479 219 I N 2.726 123.260 120.570 -0.060 0.000 2.328 219 I HA 0.521 4.691 4.170 0.000 0.000 0.287 219 I C -0.142 176.003 176.117 0.047 0.000 1.012 219 I CA -0.640 60.740 61.300 0.133 0.000 1.195 219 I CB 1.534 39.746 38.000 0.353 0.000 1.350 219 I HN 0.180 nan 8.210 nan 0.000 0.464 220 V N 3.838 123.725 119.914 -0.045 0.000 3.229 220 V HA 0.695 4.815 4.120 0.000 0.000 0.310 220 V C -0.681 175.270 176.094 -0.238 0.000 1.206 220 V CA -0.843 61.340 62.300 -0.196 0.000 1.051 220 V CB 1.958 33.712 31.823 -0.115 0.000 1.183 220 V HN 0.653 nan 8.190 nan 0.000 0.466 221 K N 1.220 121.454 120.400 -0.276 0.000 2.221 221 K HA 0.531 4.851 4.320 0.000 0.000 0.258 221 K C -0.678 175.902 176.600 -0.033 0.000 0.944 221 K CA -0.832 55.383 56.287 -0.121 0.000 0.823 221 K CB 1.637 34.096 32.500 -0.069 0.000 1.113 221 K HN 0.673 nan 8.250 nan 0.000 0.431 222 M N 4.105 123.714 119.600 0.015 0.000 2.238 222 M HA 0.136 4.616 4.480 0.000 0.000 0.350 222 M C -1.510 174.804 176.300 0.023 0.000 1.321 222 M CA -1.272 54.042 55.300 0.024 0.000 1.097 222 M CB -0.226 32.403 32.600 0.049 0.000 1.713 222 M HN 0.580 nan 8.290 nan 0.000 0.455 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.109 63.100 0.015 0.000 0.800 223 P CB 0.000 31.704 31.700 0.006 0.000 0.726