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 3mn8_1_A DATA FIRST_RESID 29 DATA SEQUENCE KEDESFLQQP HYASQEQLED LFAGLEKAYP NQAKVHFLGR SLEGRNLLAL DATA SEQUENCE QISRNTRSRN LLTPPVKYIA NMHGDETVGR QLLVYMAQYL LGNHERISDL DATA SEQUENCE GQLVNSTDIY LVPTMNPDGY ALSQEGNcES LPNYVGRGNA ANIDLNRDFP DATA SEQUENCE DRLEXXXXXX XXAQSRQPET AALVNWIVSK PFVLSANFHG GAVVASYPYD DATA SEQUENCE NSLAHNECCE ESLTPDDRVF KQLAHTYSDN HPIMRKGNNc NDSFSGGITN DATA SEQUENCE GAHWYELSGG MQDFNYAFSN CFELTIELSc cKYPAASTLP QEWQRNKASL DATA SEQUENCE LQLLRQAHIG IKGLVTDASG FPIADANVYV AGLEEKPMRT SKRGEYWRLL DATA SEQUENCE TPGLYSVHAS AFGYQTSAPQ QVRVTNDNQE ALRLDFKLAP V 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 29 K HA 0.000 nan 4.320 nan 0.000 0.191 29 K C 0.000 176.603 176.600 0.005 0.000 0.988 29 K CA 0.000 56.291 56.287 0.007 0.000 0.838 29 K CB 0.000 32.511 32.500 0.018 0.000 1.064 30 E N 1.871 122.086 120.200 0.026 0.000 2.414 30 E HA -0.045 4.436 4.350 0.218 0.000 0.263 30 E C -0.775 175.826 176.600 0.001 0.000 1.000 30 E CA 0.354 56.772 56.400 0.030 0.000 0.914 30 E CB 0.353 30.133 29.700 0.132 0.000 0.948 30 E HN 0.248 nan 8.360 nan 0.000 0.444 31 D N 3.449 123.836 120.400 -0.021 0.000 2.494 31 D HA 0.012 4.783 4.640 0.218 0.000 0.217 31 D C -0.574 175.694 176.300 -0.054 0.000 1.153 31 D CA -0.106 53.877 54.000 -0.029 0.000 0.954 31 D CB 0.121 40.919 40.800 -0.003 0.000 1.034 31 D HN 0.347 nan 8.370 nan 0.000 0.518 32 E N 1.325 121.408 120.200 -0.196 0.000 2.542 32 E HA 0.030 4.510 4.350 0.218 0.000 0.224 32 E C 1.330 177.429 176.600 -0.835 0.000 1.110 32 E CA -0.125 55.867 56.400 -0.679 0.000 1.350 32 E CB 0.436 29.843 29.700 -0.487 0.000 1.302 32 E HN 0.455 nan 8.360 nan 0.000 0.435 33 S N 0.543 115.987 115.700 -0.426 0.000 2.419 33 S HA -0.217 4.384 4.470 0.218 0.000 0.233 33 S C 1.795 176.244 174.600 -0.253 0.000 1.016 33 S CA 0.631 58.681 58.200 -0.251 0.000 0.974 33 S CB -0.778 62.378 63.200 -0.074 0.000 0.786 33 S HN 0.529 nan 8.310 nan 0.000 0.492 34 F N 1.499 121.383 119.950 -0.111 0.000 2.549 34 F HA 0.167 4.825 4.527 0.218 0.000 0.295 34 F C 1.296 176.973 175.800 -0.205 0.000 1.124 34 F CA 0.160 58.090 58.000 -0.117 0.000 1.482 34 F CB -0.996 37.933 39.000 -0.119 0.000 1.108 34 F HN 0.160 nan 8.300 nan 0.000 0.602 35 L N -0.373 120.615 121.223 -0.391 0.000 2.585 35 L HA 0.133 4.604 4.340 0.218 0.000 0.226 35 L C 1.916 178.717 176.870 -0.115 0.000 1.113 35 L CA 0.137 54.798 54.840 -0.298 0.000 0.876 35 L CB -0.499 41.312 42.059 -0.414 0.000 1.072 35 L HN 0.106 nan 8.230 nan 0.000 0.468 36 Q N 2.171 121.920 119.800 -0.085 0.000 2.491 36 Q HA -0.097 4.374 4.340 0.218 0.000 0.214 36 Q C -0.262 175.736 176.000 -0.003 0.000 0.970 36 Q CA 0.479 56.256 55.803 -0.044 0.000 0.960 36 Q CB 0.059 28.770 28.738 -0.045 0.000 0.996 36 Q HN 0.615 nan 8.270 nan 0.000 0.524 37 Q N -2.448 117.375 119.800 0.038 0.000 4.079 37 Q HA 0.334 4.804 4.340 0.218 0.000 0.178 37 Q C -2.730 173.382 176.000 0.187 0.000 0.810 37 Q CA -1.341 54.497 55.803 0.059 0.000 0.819 37 Q CB -0.054 28.690 28.738 0.011 0.000 1.558 37 Q HN -0.052 nan 8.270 nan 0.000 0.423 38 P HA 0.137 nan 4.420 nan 0.000 0.267 38 P C -0.812 176.627 177.300 0.232 0.000 1.209 38 P CA 0.668 63.876 63.100 0.180 0.000 0.763 38 P CB 0.329 32.085 31.700 0.092 0.000 0.816 39 H N 1.060 120.117 119.070 -0.022 0.000 3.005 39 H HA 0.223 4.909 4.556 0.218 0.000 0.311 39 H C -1.724 173.549 175.328 -0.093 0.000 1.366 39 H CA -0.765 55.265 56.048 -0.030 0.000 1.210 39 H CB -0.217 29.575 29.762 0.048 0.000 1.894 39 H HN 0.217 nan 8.280 nan 0.000 0.520 40 Y N 1.217 121.515 120.300 -0.003 0.000 2.336 40 Y HA 0.493 5.173 4.550 0.217 0.000 0.335 40 Y C 0.977 176.794 175.900 -0.139 0.000 1.046 40 Y CA -0.000 58.064 58.100 -0.060 0.000 1.198 40 Y CB 1.237 39.825 38.460 0.213 0.000 1.182 40 Y HN 0.765 nan 8.280 nan 0.000 0.502 41 A N 3.325 126.066 122.820 -0.133 0.000 2.454 41 A HA 0.366 4.816 4.320 0.218 0.000 0.260 41 A C 0.398 177.988 177.584 0.009 0.000 1.106 41 A CA -0.435 51.538 52.037 -0.108 0.000 0.780 41 A CB -0.205 18.675 19.000 -0.201 0.000 1.044 41 A HN 0.791 nan 8.150 nan 0.000 0.498 42 S N 1.995 117.754 115.700 0.098 0.000 2.634 42 S HA 0.171 4.772 4.470 0.218 0.000 0.261 42 S C 1.113 175.733 174.600 0.033 0.000 1.271 42 S CA 0.337 58.626 58.200 0.149 0.000 0.985 42 S CB 0.601 63.891 63.200 0.151 0.000 0.968 42 S HN 0.770 nan 8.310 nan 0.000 0.568 43 Q N 0.593 120.430 119.800 0.060 0.000 2.045 43 Q HA -0.204 4.267 4.340 0.218 0.000 0.206 43 Q C 2.073 178.061 176.000 -0.020 0.000 0.991 43 Q CA 2.495 58.294 55.803 -0.007 0.000 0.851 43 Q CB -0.632 28.124 28.738 0.031 0.000 0.911 43 Q HN 0.902 nan 8.270 nan 0.000 0.418 44 E N -0.580 119.630 120.200 0.016 0.000 2.085 44 E HA -0.246 4.234 4.350 0.218 0.000 0.194 44 E C 1.983 178.585 176.600 0.004 0.000 0.994 44 E CA 1.339 57.748 56.400 0.015 0.000 0.801 44 E CB -0.040 29.680 29.700 0.032 0.000 0.743 44 E HN 0.553 nan 8.360 nan 0.000 0.453 45 Q N 0.029 119.837 119.800 0.014 0.000 2.170 45 Q HA -0.175 4.296 4.340 0.218 0.000 0.203 45 Q C 2.305 178.272 176.000 -0.054 0.000 0.976 45 Q CA 0.939 56.752 55.803 0.017 0.000 0.858 45 Q CB -0.070 28.710 28.738 0.069 0.000 0.907 45 Q HN 0.263 nan 8.270 nan 0.000 0.433 46 L N 0.983 122.124 121.223 -0.137 0.000 2.023 46 L HA -0.114 4.357 4.340 0.218 0.000 0.205 46 L C 1.822 178.493 176.870 -0.331 0.000 1.073 46 L CA 1.798 56.448 54.840 -0.317 0.000 0.745 46 L CB -0.344 41.478 42.059 -0.395 0.000 0.900 46 L HN 0.064 nan 8.230 nan 0.000 0.435 47 E N -0.303 119.795 120.200 -0.171 0.000 2.085 47 E HA -0.238 4.242 4.350 0.218 0.000 0.194 47 E C 1.803 178.418 176.600 0.024 0.000 0.994 47 E CA 1.443 57.813 56.400 -0.050 0.000 0.801 47 E CB -0.207 29.492 29.700 -0.003 0.000 0.743 47 E HN 0.549 nan 8.360 nan 0.000 0.453 48 D N 0.754 121.161 120.400 0.013 0.000 2.123 48 D HA -0.165 4.606 4.640 0.218 0.000 0.196 48 D C 2.011 178.359 176.300 0.080 0.000 0.992 48 D CA 0.735 54.763 54.000 0.047 0.000 0.833 48 D CB -0.225 40.598 40.800 0.040 0.000 0.954 48 D HN 0.120 nan 8.370 nan 0.000 0.455 49 L N -0.402 120.860 121.223 0.065 0.000 2.109 49 L HA -0.118 4.353 4.340 0.218 0.000 0.207 49 L C 2.071 179.113 176.870 0.287 0.000 1.086 49 L CA 0.867 55.786 54.840 0.133 0.000 0.760 49 L CB -0.071 42.039 42.059 0.086 0.000 0.910 49 L HN -0.131 nan 8.230 nan 0.000 0.437 50 F N 0.119 120.086 119.950 0.028 0.000 2.234 50 F HA -0.063 4.595 4.527 0.218 0.000 0.299 50 F C 2.565 178.386 175.800 0.035 0.000 1.087 50 F CA 0.636 58.652 58.000 0.028 0.000 1.340 50 F CB -1.274 37.737 39.000 0.018 0.000 1.031 50 F HN 0.171 nan 8.300 nan 0.000 0.500 51 A N -0.053 122.904 122.820 0.227 0.000 1.930 51 A HA 0.016 4.467 4.320 0.218 0.000 0.217 51 A C 2.610 180.259 177.584 0.109 0.000 1.175 51 A CA 1.560 53.674 52.037 0.129 0.000 0.627 51 A CB -1.434 17.623 19.000 0.096 0.000 0.815 51 A HN 0.367 nan 8.150 nan 0.000 0.443 52 G N -0.211 108.665 108.800 0.125 0.000 2.418 52 G HA2 -0.098 3.992 3.960 0.218 0.000 0.217 52 G HA3 -0.098 3.992 3.960 0.218 0.000 0.217 52 G C 1.336 176.317 174.900 0.135 0.000 1.158 52 G CA 1.099 46.264 45.100 0.109 0.000 0.771 52 G HN 0.330 nan 8.290 nan 0.000 0.545 53 L N 0.707 122.041 121.223 0.184 0.000 2.083 53 L HA -0.000 4.470 4.340 0.218 0.000 0.209 53 L C 2.564 179.570 176.870 0.227 0.000 1.083 53 L CA 1.673 56.670 54.840 0.262 0.000 0.752 53 L CB -0.878 41.276 42.059 0.158 0.000 0.899 53 L HN 0.391 nan 8.230 nan 0.000 0.433 54 E N -0.161 120.106 120.200 0.113 0.000 2.106 54 E HA -0.239 4.242 4.350 0.218 0.000 0.192 54 E C 2.087 178.725 176.600 0.064 0.000 0.984 54 E CA 1.267 57.706 56.400 0.065 0.000 0.806 54 E CB 0.156 29.871 29.700 0.025 0.000 0.750 54 E HN 0.614 nan 8.360 nan 0.000 0.458 55 K N -0.443 119.988 120.400 0.052 0.000 2.137 55 K HA 0.161 4.612 4.320 0.218 0.000 0.202 55 K C 2.192 178.777 176.600 -0.025 0.000 1.052 55 K CA 0.789 57.086 56.287 0.017 0.000 0.961 55 K CB -0.106 32.401 32.500 0.012 0.000 0.741 55 K HN 0.026 nan 8.250 nan 0.000 0.452 56 A N 1.207 124.004 122.820 -0.038 0.000 1.940 56 A HA -0.130 4.321 4.320 0.218 0.000 0.219 56 A C 0.346 177.658 177.584 -0.454 0.000 1.176 56 A CA 1.040 52.928 52.037 -0.248 0.000 0.631 56 A CB -0.591 18.271 19.000 -0.228 0.000 0.814 56 A HN 0.479 nan 8.150 nan 0.000 0.446 57 Y N -1.695 118.616 120.300 0.019 0.000 2.658 57 Y HA 0.328 5.009 4.550 0.219 0.000 0.362 57 Y C -2.021 173.880 175.900 0.001 0.000 1.017 57 Y CA -2.151 55.961 58.100 0.020 0.000 1.134 57 Y CB 0.781 39.255 38.460 0.023 0.000 1.144 57 Y HN 0.156 nan 8.280 nan 0.000 0.655 58 P HA -0.175 nan 4.420 nan 0.000 0.216 58 P C 0.643 177.971 177.300 0.048 0.000 1.154 58 P CA 1.733 64.862 63.100 0.049 0.000 0.865 58 P CB 0.408 32.123 31.700 0.024 0.000 0.789 59 N N -1.901 116.835 118.700 0.061 0.000 2.299 59 N HA 0.002 4.873 4.740 0.218 0.000 0.187 59 N C 1.283 176.802 175.510 0.015 0.000 1.099 59 N CA 0.472 53.545 53.050 0.038 0.000 0.867 59 N CB -0.087 38.425 38.487 0.041 0.000 0.974 59 N HN 0.373 nan 8.380 nan 0.000 0.477 60 Q N -1.164 118.646 119.800 0.017 0.000 2.210 60 Q HA 0.426 4.896 4.340 0.218 0.000 0.252 60 Q C -0.215 175.727 176.000 -0.097 0.000 0.811 60 Q CA -0.043 55.721 55.803 -0.064 0.000 0.953 60 Q CB 1.173 29.833 28.738 -0.129 0.000 1.136 60 Q HN 0.122 nan 8.270 nan 0.000 0.491 61 A N 1.824 124.620 122.820 -0.039 0.000 2.303 61 A HA 0.655 5.105 4.320 0.218 0.000 0.320 61 A C -0.971 176.572 177.584 -0.068 0.000 1.192 61 A CA -0.432 51.557 52.037 -0.081 0.000 0.821 61 A CB 1.205 20.175 19.000 -0.050 0.000 1.188 61 A HN 0.073 nan 8.150 nan 0.000 0.492 62 K N 2.451 122.785 120.400 -0.111 0.000 2.501 62 K HA 0.591 5.042 4.320 0.218 0.000 0.252 62 K C -1.708 174.756 176.600 -0.227 0.000 0.934 62 K CA -0.486 55.712 56.287 -0.148 0.000 0.797 62 K CB 2.110 34.532 32.500 -0.129 0.000 1.270 62 K HN 0.443 nan 8.250 nan 0.000 0.431 63 V N 4.497 124.267 119.914 -0.240 0.000 2.481 63 V HA 0.332 4.583 4.120 0.218 0.000 0.286 63 V C -0.407 175.517 176.094 -0.284 0.000 1.042 63 V CA -0.483 61.719 62.300 -0.163 0.000 0.928 63 V CB 1.216 33.032 31.823 -0.011 0.000 0.986 63 V HN 0.735 nan 8.190 nan 0.000 0.462 64 H N 3.977 123.105 119.070 0.096 0.000 2.529 64 H HA 0.333 5.020 4.556 0.219 0.000 0.348 64 H C -0.949 174.437 175.328 0.096 0.000 1.079 64 H CA -0.470 55.652 56.048 0.123 0.000 1.198 64 H CB 2.107 31.964 29.762 0.158 0.000 1.521 64 H HN 0.617 nan 8.280 nan 0.000 0.514 65 F N 4.122 124.120 119.950 0.080 0.000 2.411 65 F HA 0.188 4.846 4.527 0.218 0.000 0.355 65 F C 0.053 175.838 175.800 -0.025 0.000 1.117 65 F CA -0.397 57.613 58.000 0.017 0.000 1.139 65 F CB 0.498 39.511 39.000 0.021 0.000 1.120 65 F HN 0.432 nan 8.300 nan 0.000 0.493 66 L N 5.148 125.945 121.223 -0.710 0.000 2.470 66 L HA 0.511 4.981 4.340 0.218 0.000 0.219 66 L C 1.080 177.499 176.870 -0.752 0.000 1.071 66 L CA 0.435 54.914 54.840 -0.602 0.000 0.850 66 L CB -0.320 41.385 42.059 -0.590 0.000 1.040 66 L HN 0.864 nan 8.230 nan 0.000 0.475 67 G N -0.054 107.947 108.800 -1.332 0.000 2.345 67 G HA2 0.259 4.349 3.960 0.218 0.000 0.285 67 G HA3 0.259 4.349 3.960 0.218 0.000 0.285 67 G C -1.629 172.925 174.900 -0.578 0.000 1.297 67 G CA -0.849 43.699 45.100 -0.920 0.000 0.875 67 G HN -0.085 nan 8.290 nan 0.000 0.506 68 R N -0.433 119.978 120.500 -0.148 0.000 2.807 68 R HA 0.720 5.191 4.340 0.218 0.000 0.276 68 R C 0.675 176.952 176.300 -0.039 0.000 0.979 68 R CA -0.116 55.972 56.100 -0.020 0.000 0.928 68 R CB 2.002 32.377 30.300 0.125 0.000 1.191 68 R HN 0.930 nan 8.270 nan 0.000 0.471 69 S N 1.124 116.808 115.700 -0.027 0.000 2.634 69 S HA 0.158 4.759 4.470 0.218 0.000 0.261 69 S C 1.459 176.051 174.600 -0.013 0.000 1.271 69 S CA -0.632 57.550 58.200 -0.029 0.000 0.985 69 S CB 0.454 63.642 63.200 -0.021 0.000 0.968 69 S HN 0.601 nan 8.310 nan 0.000 0.568 70 L N 0.364 121.577 121.223 -0.017 0.000 2.043 70 L HA -0.144 4.327 4.340 0.218 0.000 0.212 70 L C 2.159 179.029 176.870 0.001 0.000 1.075 70 L CA 1.781 56.615 54.840 -0.010 0.000 0.752 70 L CB -0.577 41.475 42.059 -0.012 0.000 0.891 70 L HN 0.778 nan 8.230 nan 0.000 0.432 71 E N -0.915 119.288 120.200 0.004 0.000 2.394 71 E HA 0.148 4.629 4.350 0.218 0.000 0.191 71 E C 1.143 177.753 176.600 0.017 0.000 1.044 71 E CA 0.450 56.856 56.400 0.010 0.000 0.939 71 E CB 0.500 30.206 29.700 0.010 0.000 1.089 71 E HN 0.522 nan 8.360 nan 0.000 0.456 72 G N 2.181 110.994 108.800 0.022 0.000 2.175 72 G HA2 -0.310 3.780 3.960 0.218 0.000 0.244 72 G HA3 -0.310 3.780 3.960 0.218 0.000 0.244 72 G C 0.273 175.201 174.900 0.046 0.000 0.982 72 G CA -0.354 44.767 45.100 0.036 0.000 0.641 72 G HN 0.210 nan 8.290 nan 0.000 0.527 73 R N 0.731 121.250 120.500 0.032 0.000 2.491 73 R HA 0.281 4.751 4.340 0.218 0.000 0.283 73 R C -0.174 176.146 176.300 0.034 0.000 1.072 73 R CA -0.519 55.600 56.100 0.031 0.000 1.048 73 R CB 0.285 30.596 30.300 0.019 0.000 0.983 73 R HN 0.154 nan 8.270 nan 0.000 0.450 74 N N 2.403 121.137 118.700 0.056 0.000 2.497 74 N HA 0.045 4.915 4.740 0.218 0.000 0.268 74 N C -0.704 174.787 175.510 -0.032 0.000 1.171 74 N CA -0.039 53.058 53.050 0.079 0.000 0.948 74 N CB 0.670 39.258 38.487 0.168 0.000 1.069 74 N HN 0.177 nan 8.380 nan 0.000 0.460 75 L N 3.888 125.021 121.223 -0.149 0.000 2.261 75 L HA 0.425 4.896 4.340 0.218 0.000 0.289 75 L C 0.096 176.832 176.870 -0.223 0.000 1.059 75 L CA 0.018 54.736 54.840 -0.202 0.000 0.816 75 L CB 0.040 41.940 42.059 -0.265 0.000 1.191 75 L HN 0.279 nan 8.230 nan 0.000 0.431 76 L N 2.795 123.958 121.223 -0.099 0.000 2.354 76 L HA 0.922 5.393 4.340 0.218 0.000 0.269 76 L C -0.152 176.758 176.870 0.068 0.000 1.005 76 L CA -0.733 54.120 54.840 0.022 0.000 0.819 76 L CB 2.125 44.289 42.059 0.175 0.000 1.311 76 L HN 0.641 nan 8.230 nan 0.000 0.423 77 A N 2.719 125.581 122.820 0.070 0.000 2.359 77 A HA 0.676 5.127 4.320 0.218 0.000 0.303 77 A C -1.340 176.325 177.584 0.134 0.000 1.066 77 A CA -0.449 51.642 52.037 0.090 0.000 0.730 77 A CB 1.460 20.368 19.000 -0.153 0.000 1.211 77 A HN 0.552 nan 8.150 nan 0.000 0.439 78 L N 2.142 123.296 121.223 -0.115 0.000 2.260 78 L HA 0.377 4.848 4.340 0.218 0.000 0.289 78 L C 0.456 177.248 176.870 -0.131 0.000 1.057 78 L CA 0.172 54.773 54.840 -0.399 0.000 0.811 78 L CB 1.125 42.478 42.059 -1.177 0.000 1.184 78 L HN 0.793 nan 8.230 nan 0.000 0.429 79 Q N 5.184 124.956 119.800 -0.046 0.000 2.261 79 Q HA 0.498 4.969 4.340 0.218 0.000 0.252 79 Q C -1.358 174.479 176.000 -0.271 0.000 0.915 79 Q CA -0.382 55.225 55.803 -0.327 0.000 0.915 79 Q CB 1.019 29.569 28.738 -0.313 0.000 1.204 79 Q HN 0.732 nan 8.270 nan 0.000 0.421 80 I N 3.261 123.646 120.570 -0.309 0.000 2.436 80 I HA 0.385 4.686 4.170 0.218 0.000 0.289 80 I C -0.686 175.297 176.117 -0.224 0.000 1.010 80 I CA -0.440 60.718 61.300 -0.238 0.000 1.098 80 I CB 2.032 39.907 38.000 -0.209 0.000 1.266 80 I HN 0.759 nan 8.210 nan 0.000 0.434 81 S N 4.326 119.914 115.700 -0.186 0.000 2.625 81 S HA 0.488 5.088 4.470 0.218 0.000 0.271 81 S C 0.353 174.880 174.600 -0.122 0.000 1.161 81 S CA -0.992 57.125 58.200 -0.139 0.000 0.820 81 S CB 2.189 65.324 63.200 -0.109 0.000 1.137 81 S HN 0.691 nan 8.310 nan 0.000 0.470 82 R N 1.049 121.501 120.500 -0.079 0.000 2.083 82 R HA -0.047 4.424 4.340 0.218 0.000 0.237 82 R C 0.182 176.461 176.300 -0.035 0.000 1.137 82 R CA 2.218 58.287 56.100 -0.052 0.000 0.951 82 R CB -0.282 30.006 30.300 -0.019 0.000 0.851 82 R HN 0.730 nan 8.270 nan 0.000 0.434 83 N N -1.372 117.313 118.700 -0.025 0.000 2.549 83 N HA 0.074 4.945 4.740 0.218 0.000 0.281 83 N C -0.626 174.881 175.510 -0.005 0.000 1.084 83 N CA -0.218 52.828 53.050 -0.008 0.000 0.862 83 N CB 1.832 40.322 38.487 0.006 0.000 1.333 83 N HN -0.020 nan 8.380 nan 0.000 0.523 84 T N 2.123 116.673 114.554 -0.007 0.000 2.977 84 T HA 0.005 4.486 4.350 0.218 0.000 0.271 84 T C 1.547 176.271 174.700 0.039 0.000 1.105 84 T CA 1.236 63.340 62.100 0.007 0.000 1.116 84 T CB -0.016 68.850 68.868 -0.003 0.000 0.878 84 T HN 0.441 nan 8.240 nan 0.000 0.509 85 R N 0.401 120.920 120.500 0.032 0.000 2.080 85 R HA 0.015 4.486 4.340 0.218 0.000 0.236 85 R C 1.223 177.555 176.300 0.053 0.000 1.137 85 R CA 1.014 57.138 56.100 0.041 0.000 0.943 85 R CB -0.106 30.213 30.300 0.031 0.000 0.846 85 R HN 0.253 nan 8.270 nan 0.000 0.431 86 S N -1.222 114.504 115.700 0.043 0.000 2.998 86 S HA 0.450 5.050 4.470 0.218 0.000 0.307 86 S C -0.616 174.008 174.600 0.040 0.000 1.063 86 S CA -0.778 57.449 58.200 0.045 0.000 0.895 86 S CB 1.931 65.151 63.200 0.033 0.000 1.362 86 S HN 0.080 nan 8.310 nan 0.000 0.657 87 R N 1.203 121.724 120.500 0.035 0.000 2.502 87 R HA 0.378 4.849 4.340 0.218 0.000 0.300 87 R C -1.447 174.873 176.300 0.033 0.000 0.984 87 R CA -0.371 55.747 56.100 0.030 0.000 0.882 87 R CB 0.717 31.034 30.300 0.028 0.000 1.180 87 R HN 0.644 nan 8.270 nan 0.000 0.444 88 N N 2.585 121.304 118.700 0.031 0.000 2.412 88 N HA -0.054 4.817 4.740 0.218 0.000 0.254 88 N C -0.232 175.308 175.510 0.049 0.000 1.232 88 N CA -0.199 52.870 53.050 0.031 0.000 0.880 88 N CB 0.517 39.020 38.487 0.026 0.000 1.076 88 N HN 0.297 nan 8.380 nan 0.000 0.458 89 L N 3.891 125.130 121.223 0.026 0.000 2.615 89 L HA -0.135 4.336 4.340 0.218 0.000 0.284 89 L C 0.592 177.487 176.870 0.043 0.000 1.237 89 L CA 0.894 55.742 54.840 0.014 0.000 0.905 89 L CB -0.261 41.777 42.059 -0.035 0.000 1.149 89 L HN 0.698 nan 8.230 nan 0.000 0.499 90 L N 2.122 123.397 121.223 0.087 0.000 4.884 90 L HA -0.261 4.210 4.340 0.218 0.000 0.430 90 L C 0.311 177.424 176.870 0.405 0.000 1.087 90 L CA 0.602 55.523 54.840 0.136 0.000 1.033 90 L CB -2.189 39.818 42.059 -0.087 0.000 2.030 90 L HN 0.779 nan 8.230 nan 0.000 0.762 91 T N 1.527 116.255 114.554 0.289 0.000 2.794 91 T HA 0.352 4.832 4.350 0.218 0.000 0.296 91 T C -2.187 172.543 174.700 0.051 0.000 0.949 91 T CA -0.825 61.386 62.100 0.184 0.000 1.101 91 T CB 1.132 70.047 68.868 0.080 0.000 0.905 91 T HN -0.070 nan 8.240 nan 0.000 0.516 92 P HA 0.248 nan 4.420 nan 0.000 0.276 92 P C -2.574 174.439 177.300 -0.478 0.000 1.253 92 P CA -1.606 61.042 63.100 -0.753 0.000 0.766 92 P CB -0.096 31.183 31.700 -0.701 0.000 0.845 93 P HA 0.212 nan 4.420 nan 0.000 0.279 93 P C -0.734 176.509 177.300 -0.096 0.000 1.239 93 P CA -0.036 62.912 63.100 -0.254 0.000 0.789 93 P CB 0.857 32.248 31.700 -0.515 0.000 0.933 94 V N 2.676 122.676 119.914 0.143 0.000 3.114 94 V HA 0.621 4.872 4.120 0.218 0.000 0.308 94 V C -0.263 175.903 176.094 0.119 0.000 1.168 94 V CA -0.777 61.560 62.300 0.062 0.000 1.015 94 V CB 2.615 34.355 31.823 -0.138 0.000 1.050 94 V HN 0.635 nan 8.190 nan 0.000 0.433 95 K N 1.129 121.460 120.400 -0.114 0.000 2.502 95 K HA 0.643 5.093 4.320 0.218 0.000 0.257 95 K C -2.328 174.296 176.600 0.039 0.000 0.938 95 K CA -0.791 55.459 56.287 -0.062 0.000 0.819 95 K CB 2.611 34.894 32.500 -0.362 0.000 1.333 95 K HN 0.440 nan 8.250 nan 0.000 0.434 96 Y N 1.476 121.892 120.300 0.194 0.000 2.328 96 Y HA 0.454 5.135 4.550 0.218 0.000 0.336 96 Y C -0.406 175.647 175.900 0.256 0.000 0.960 96 Y CA -1.458 56.801 58.100 0.265 0.000 1.134 96 Y CB 1.404 40.091 38.460 0.379 0.000 1.166 96 Y HN 0.514 nan 8.280 nan 0.000 0.464 97 I N 2.588 123.380 120.570 0.371 0.000 2.562 97 I HA 0.841 5.141 4.170 0.218 0.000 0.301 97 I C -0.072 176.207 176.117 0.269 0.000 1.003 97 I CA -0.554 60.889 61.300 0.238 0.000 1.127 97 I CB 1.920 39.994 38.000 0.124 0.000 1.304 97 I HN 0.634 nan 8.210 nan 0.000 0.446 98 A N 2.983 125.892 122.820 0.147 0.000 2.530 98 A HA 0.577 5.028 4.320 0.218 0.000 0.288 98 A C 0.258 177.803 177.584 -0.066 0.000 1.172 98 A CA -0.576 51.514 52.037 0.089 0.000 0.733 98 A CB 1.075 20.102 19.000 0.044 0.000 1.320 98 A HN 0.857 nan 8.150 nan 0.000 0.419 99 N N -0.584 118.047 118.700 -0.115 0.000 2.721 99 N HA -0.213 4.658 4.740 0.218 0.000 0.249 99 N C 0.990 176.414 175.510 -0.143 0.000 1.072 99 N CA 1.045 54.011 53.050 -0.140 0.000 0.710 99 N CB -0.672 37.705 38.487 -0.183 0.000 0.993 99 N HN 0.847 nan 8.380 nan 0.000 0.547 100 M N -1.237 118.229 119.600 -0.223 0.000 2.175 100 M HA -0.080 4.531 4.480 0.218 0.000 0.264 100 M C -0.011 176.118 176.300 -0.284 0.000 1.063 100 M CA 1.400 56.552 55.300 -0.247 0.000 1.119 100 M CB -0.303 32.119 32.600 -0.296 0.000 1.377 100 M HN 0.191 nan 8.290 nan 0.000 0.415 101 H N 1.202 120.237 119.070 -0.057 0.000 2.761 101 H HA 0.386 5.072 4.556 0.218 0.000 0.284 101 H C 1.382 176.711 175.328 0.002 0.000 1.105 101 H CA 0.039 56.097 56.048 0.017 0.000 1.352 101 H CB 1.076 30.887 29.762 0.081 0.000 1.423 101 H HN 0.425 nan 8.280 nan 0.000 0.464 102 G N 2.672 111.540 108.800 0.113 0.000 2.507 102 G HA2 -0.356 3.735 3.960 0.218 0.000 0.221 102 G HA3 -0.356 3.735 3.960 0.218 0.000 0.221 102 G C 1.062 176.019 174.900 0.095 0.000 1.119 102 G CA 1.258 46.423 45.100 0.108 0.000 0.751 102 G HN 0.708 nan 8.290 nan 0.000 0.574 103 D N -0.007 120.456 120.400 0.105 0.000 2.340 103 D HA 0.049 4.820 4.640 0.218 0.000 0.220 103 D C 0.618 176.925 176.300 0.013 0.000 1.039 103 D CA 0.003 54.056 54.000 0.088 0.000 0.866 103 D CB -0.134 40.758 40.800 0.153 0.000 0.913 103 D HN 0.381 nan 8.370 nan 0.000 0.523 104 E N 0.232 120.444 120.200 0.020 0.000 2.028 104 E HA 0.241 4.722 4.350 0.218 0.000 0.266 104 E C 0.380 176.922 176.600 -0.096 0.000 0.962 104 E CA -0.182 56.225 56.400 0.012 0.000 0.784 104 E CB 1.067 30.834 29.700 0.111 0.000 1.114 104 E HN 0.261 nan 8.360 nan 0.000 0.414 105 T N -2.138 112.292 114.554 -0.206 0.000 2.990 105 T HA 0.009 4.490 4.350 0.218 0.000 0.249 105 T C 1.768 176.409 174.700 -0.099 0.000 1.039 105 T CA -0.031 61.866 62.100 -0.339 0.000 1.036 105 T CB 0.068 68.343 68.868 -0.988 0.000 0.994 105 T HN 0.177 nan 8.240 nan 0.000 0.489 106 V N 2.457 122.387 119.914 0.027 0.000 2.287 106 V HA -0.063 4.188 4.120 0.218 0.000 0.248 106 V C 3.067 179.148 176.094 -0.022 0.000 1.053 106 V CA 2.203 64.560 62.300 0.095 0.000 1.027 106 V CB -1.545 30.358 31.823 0.132 0.000 0.646 106 V HN 0.648 nan 8.190 nan 0.000 0.447 107 G N -0.003 108.760 108.800 -0.062 0.000 2.505 107 G HA2 -0.374 3.717 3.960 0.218 0.000 0.220 107 G HA3 -0.374 3.717 3.960 0.218 0.000 0.220 107 G C 1.634 176.396 174.900 -0.229 0.000 1.145 107 G CA 1.273 46.244 45.100 -0.216 0.000 0.761 107 G HN 0.507 nan 8.290 nan 0.000 0.571 108 R N -0.477 119.921 120.500 -0.170 0.000 2.122 108 R HA -0.200 4.271 4.340 0.218 0.000 0.236 108 R C 2.534 178.684 176.300 -0.250 0.000 1.129 108 R CA 2.081 58.053 56.100 -0.213 0.000 0.925 108 R CB -0.424 29.707 30.300 -0.282 0.000 0.850 108 R HN 0.269 nan 8.270 nan 0.000 0.431 109 Q N 0.471 120.123 119.800 -0.247 0.000 2.167 109 Q HA -0.071 4.400 4.340 0.218 0.000 0.202 109 Q C 2.292 177.910 176.000 -0.636 0.000 0.970 109 Q CA 1.230 56.740 55.803 -0.488 0.000 0.855 109 Q CB -0.173 28.269 28.738 -0.493 0.000 0.911 109 Q HN 0.494 nan 8.270 nan 0.000 0.438 110 L N -0.069 120.980 121.223 -0.291 0.000 2.083 110 L HA -0.180 4.290 4.340 0.218 0.000 0.209 110 L C 2.284 179.124 176.870 -0.049 0.000 1.083 110 L CA 0.857 55.667 54.840 -0.050 0.000 0.752 110 L CB -0.405 41.616 42.059 -0.064 0.000 0.899 110 L HN 0.208 nan 8.230 nan 0.000 0.433 111 L N -1.372 119.757 121.223 -0.157 0.000 2.179 111 L HA -0.130 4.341 4.340 0.218 0.000 0.208 111 L C 2.479 179.334 176.870 -0.024 0.000 1.096 111 L CA 0.429 55.247 54.840 -0.038 0.000 0.779 111 L CB -0.272 41.784 42.059 -0.006 0.000 0.922 111 L HN 0.046 nan 8.230 nan 0.000 0.443 112 V N -0.647 119.170 119.914 -0.161 0.000 2.295 112 V HA -0.333 3.918 4.120 0.218 0.000 0.246 112 V C 2.202 178.178 176.094 -0.197 0.000 1.049 112 V CA 1.858 64.057 62.300 -0.168 0.000 1.024 112 V CB -0.625 31.008 31.823 -0.317 0.000 0.648 112 V HN 0.360 nan 8.190 nan 0.000 0.447 113 Y N -1.314 118.761 120.300 -0.374 0.000 2.128 113 Y HA -0.384 4.296 4.550 0.217 0.000 0.284 113 Y C 2.635 178.032 175.900 -0.837 0.000 1.154 113 Y CA 1.647 59.203 58.100 -0.907 0.000 1.149 113 Y CB -0.346 37.619 38.460 -0.825 0.000 0.976 113 Y HN 0.274 nan 8.280 nan 0.000 0.505 114 M N 0.781 120.349 119.600 -0.053 0.000 2.065 114 M HA -0.219 4.392 4.480 0.218 0.000 0.259 114 M C 2.329 178.680 176.300 0.084 0.000 1.069 114 M CA 1.976 57.383 55.300 0.179 0.000 1.110 114 M CB -0.824 31.955 32.600 0.299 0.000 1.328 114 M HN 0.187 nan 8.290 nan 0.000 0.405 115 A N -0.273 122.562 122.820 0.025 0.000 1.859 115 A HA -0.338 4.113 4.320 0.218 0.000 0.218 115 A C 2.065 179.608 177.584 -0.068 0.000 1.209 115 A CA 2.554 54.587 52.037 -0.007 0.000 0.639 115 A CB -1.209 17.825 19.000 0.057 0.000 0.835 115 A HN 0.750 nan 8.150 nan 0.000 0.450 116 Q N -2.242 117.481 119.800 -0.130 0.000 2.061 116 Q HA -0.236 4.234 4.340 0.218 0.000 0.204 116 Q C 2.089 178.060 176.000 -0.048 0.000 0.984 116 Q CA 1.997 57.729 55.803 -0.118 0.000 0.846 116 Q CB -0.447 28.167 28.738 -0.207 0.000 0.902 116 Q HN 0.810 nan 8.270 nan 0.000 0.421 117 Y N 1.368 121.515 120.300 -0.255 0.000 2.053 117 Y HA -0.302 4.378 4.550 0.217 0.000 0.277 117 Y C 1.931 177.904 175.900 0.122 0.000 1.159 117 Y CA 1.707 59.860 58.100 0.087 0.000 1.125 117 Y CB -0.337 38.215 38.460 0.154 0.000 0.969 117 Y HN 0.022 nan 8.280 nan 0.000 0.492 118 L N -0.615 120.717 121.223 0.183 0.000 1.989 118 L HA -0.301 4.170 4.340 0.218 0.000 0.211 118 L C 2.572 179.425 176.870 -0.029 0.000 1.071 118 L CA 1.694 56.581 54.840 0.077 0.000 0.749 118 L CB -0.829 41.284 42.059 0.090 0.000 0.890 118 L HN 0.328 nan 8.230 nan 0.000 0.431 119 L N -0.547 120.587 121.223 -0.150 0.000 1.989 119 L HA -0.167 4.304 4.340 0.218 0.000 0.211 119 L C 2.483 179.257 176.870 -0.160 0.000 1.071 119 L CA 1.602 56.228 54.840 -0.357 0.000 0.749 119 L CB -1.029 40.483 42.059 -0.910 0.000 0.890 119 L HN 0.351 nan 8.230 nan 0.000 0.431 120 G N -1.369 107.383 108.800 -0.080 0.000 2.679 120 G HA2 -0.159 3.931 3.960 0.218 0.000 0.212 120 G HA3 -0.159 3.931 3.960 0.218 0.000 0.212 120 G C 1.227 176.123 174.900 -0.007 0.000 1.137 120 G CA 0.359 45.514 45.100 0.092 0.000 0.787 120 G HN 0.373 nan 8.290 nan 0.000 0.534 121 N N -0.559 118.081 118.700 -0.100 0.000 2.239 121 N HA -0.013 4.858 4.740 0.218 0.000 0.208 121 N C 1.730 177.159 175.510 -0.134 0.000 1.200 121 N CA 0.101 53.048 53.050 -0.171 0.000 0.895 121 N CB -0.053 38.205 38.487 -0.383 0.000 1.085 121 N HN 0.569 nan 8.380 nan 0.000 0.500 122 H N 1.420 120.429 119.070 -0.101 0.000 2.426 122 H HA -0.006 4.681 4.556 0.218 0.000 0.298 122 H C 0.702 176.017 175.328 -0.023 0.000 1.107 122 H CA 1.190 57.205 56.048 -0.056 0.000 1.298 122 H CB 0.057 29.784 29.762 -0.057 0.000 1.377 122 H HN 0.261 nan 8.280 nan 0.000 0.519 123 E N 0.651 120.429 120.200 -0.704 0.000 2.318 123 E HA -0.019 4.461 4.350 0.218 0.000 0.193 123 E C 2.325 178.819 176.600 -0.177 0.000 0.998 123 E CA 0.305 56.458 56.400 -0.412 0.000 0.859 123 E CB 0.266 29.714 29.700 -0.420 0.000 0.812 123 E HN 0.706 nan 8.360 nan 0.000 0.492 124 R N 0.085 120.496 120.500 -0.148 0.000 2.128 124 R HA 0.150 4.621 4.340 0.218 0.000 0.211 124 R C 0.457 176.725 176.300 -0.052 0.000 1.067 124 R CA 0.323 56.373 56.100 -0.082 0.000 1.010 124 R CB 0.050 30.308 30.300 -0.070 0.000 0.922 124 R HN -0.085 nan 8.270 nan 0.000 0.457 125 I N 1.242 121.782 120.570 -0.050 0.000 2.312 125 I HA 0.138 4.439 4.170 0.218 0.000 0.290 125 I C 1.131 177.251 176.117 0.005 0.000 1.008 125 I CA -0.040 61.251 61.300 -0.014 0.000 1.226 125 I CB 1.797 39.794 38.000 -0.004 0.000 1.371 125 I HN 0.029 nan 8.210 nan 0.000 0.468 126 S N 3.456 119.161 115.700 0.008 0.000 2.359 126 S HA -0.227 4.374 4.470 0.218 0.000 0.222 126 S C 1.633 176.248 174.600 0.025 0.000 1.038 126 S CA 1.963 60.171 58.200 0.013 0.000 1.051 126 S CB -0.105 63.100 63.200 0.008 0.000 0.944 126 S HN 0.750 nan 8.310 nan 0.000 0.433 127 D N 1.003 121.421 120.400 0.031 0.000 2.204 127 D HA -0.169 4.602 4.640 0.218 0.000 0.189 127 D C 1.989 178.322 176.300 0.056 0.000 1.006 127 D CA 1.607 55.631 54.000 0.040 0.000 0.855 127 D CB -0.638 40.194 40.800 0.054 0.000 0.946 127 D HN 0.389 nan 8.370 nan 0.000 0.448 128 L N 0.385 121.655 121.223 0.077 0.000 2.017 128 L HA -0.115 4.356 4.340 0.218 0.000 0.208 128 L C 2.743 179.670 176.870 0.095 0.000 1.073 128 L CA 1.480 56.380 54.840 0.100 0.000 0.745 128 L CB -0.993 41.124 42.059 0.098 0.000 0.894 128 L HN 0.096 nan 8.230 nan 0.000 0.432 129 G N -0.995 107.861 108.800 0.092 0.000 2.503 129 G HA2 -0.319 3.771 3.960 0.218 0.000 0.221 129 G HA3 -0.319 3.771 3.960 0.218 0.000 0.221 129 G C 1.602 176.545 174.900 0.072 0.000 1.131 129 G CA 0.584 45.755 45.100 0.118 0.000 0.756 129 G HN 0.291 nan 8.290 nan 0.000 0.572 130 Q N -0.428 119.395 119.800 0.039 0.000 2.163 130 Q HA 0.065 4.536 4.340 0.218 0.000 0.198 130 Q C 2.570 178.565 176.000 -0.008 0.000 0.954 130 Q CA 0.629 56.435 55.803 0.005 0.000 0.851 130 Q CB -0.255 28.475 28.738 -0.012 0.000 0.928 130 Q HN 0.438 nan 8.270 nan 0.000 0.459 131 L N 0.327 121.560 121.223 0.018 0.000 2.012 131 L HA -0.166 4.305 4.340 0.218 0.000 0.210 131 L C 2.256 179.149 176.870 0.038 0.000 1.073 131 L CA 1.618 56.480 54.840 0.037 0.000 0.748 131 L CB -0.803 41.303 42.059 0.077 0.000 0.891 131 L HN -0.013 nan 8.230 nan 0.000 0.431 132 V N 0.066 119.993 119.914 0.022 0.000 2.358 132 V HA -0.248 4.002 4.120 0.218 0.000 0.246 132 V C 2.348 178.423 176.094 -0.030 0.000 1.047 132 V CA 1.774 64.057 62.300 -0.029 0.000 1.035 132 V CB -0.953 30.811 31.823 -0.100 0.000 0.658 132 V HN 0.495 nan 8.190 nan 0.000 0.452 133 N N 0.882 119.578 118.700 -0.007 0.000 2.205 133 N HA -0.127 4.744 4.740 0.218 0.000 0.186 133 N C 1.891 177.404 175.510 0.005 0.000 1.015 133 N CA 1.837 54.886 53.050 -0.002 0.000 0.862 133 N CB -0.246 38.246 38.487 0.008 0.000 0.986 133 N HN 0.663 nan 8.380 nan 0.000 0.429 134 S N -2.464 113.244 115.700 0.014 0.000 2.524 134 S HA 0.214 4.814 4.470 0.218 0.000 0.215 134 S C 0.378 175.076 174.600 0.164 0.000 0.986 134 S CA -0.342 57.886 58.200 0.047 0.000 0.911 134 S CB 0.421 63.575 63.200 -0.076 0.000 0.805 134 S HN 0.000 nan 8.310 nan 0.000 0.501 135 T N 1.724 116.342 114.554 0.106 0.000 2.893 135 T HA 0.493 4.974 4.350 0.218 0.000 0.293 135 T C -1.840 172.847 174.700 -0.022 0.000 1.027 135 T CA -0.606 61.531 62.100 0.063 0.000 0.988 135 T CB 1.860 70.783 68.868 0.090 0.000 1.043 135 T HN -0.012 nan 8.240 nan 0.000 0.461 136 D N 1.829 122.195 120.400 -0.057 0.000 2.412 136 D HA 0.481 5.252 4.640 0.218 0.000 0.224 136 D C -0.654 175.615 176.300 -0.052 0.000 1.093 136 D CA -0.232 53.725 54.000 -0.071 0.000 0.850 136 D CB 0.353 41.135 40.800 -0.030 0.000 1.046 136 D HN 0.371 nan 8.370 nan 0.000 0.507 137 I N 3.575 124.052 120.570 -0.155 0.000 2.404 137 I HA 0.305 4.606 4.170 0.218 0.000 0.293 137 I C -0.838 175.164 176.117 -0.191 0.000 0.992 137 I CA -0.890 60.354 61.300 -0.093 0.000 1.149 137 I CB 1.072 39.020 38.000 -0.087 0.000 1.315 137 I HN 0.269 nan 8.210 nan 0.000 0.446 138 Y N 6.229 126.582 120.300 0.089 0.000 2.341 138 Y HA 0.589 5.269 4.550 0.217 0.000 0.338 138 Y C -0.437 175.575 175.900 0.188 0.000 0.965 138 Y CA -0.749 57.466 58.100 0.192 0.000 1.108 138 Y CB 1.541 40.259 38.460 0.429 0.000 1.180 138 Y HN 0.269 nan 8.280 nan 0.000 0.458 139 L N 4.527 125.915 121.223 0.276 0.000 2.325 139 L HA 0.634 5.105 4.340 0.218 0.000 0.281 139 L C -0.876 176.159 176.870 0.275 0.000 1.004 139 L CA -1.035 53.969 54.840 0.273 0.000 0.823 139 L CB 1.514 43.699 42.059 0.210 0.000 1.236 139 L HN 0.343 nan 8.230 nan 0.000 0.415 140 V N 4.440 124.507 119.914 0.255 0.000 2.250 140 V HA 0.194 4.445 4.120 0.218 0.000 0.268 140 V C -1.680 174.480 176.094 0.109 0.000 1.043 140 V CA -1.108 61.284 62.300 0.154 0.000 0.814 140 V CB 1.029 32.889 31.823 0.061 0.000 1.072 140 V HN 0.566 nan 8.190 nan 0.000 0.451 141 P HA -0.108 nan 4.420 nan 0.000 0.216 141 P C 0.769 177.999 177.300 -0.118 0.000 1.153 141 P CA 1.501 64.573 63.100 -0.048 0.000 0.858 141 P CB 0.303 31.919 31.700 -0.140 0.000 0.789 142 T N -2.621 111.855 114.554 -0.130 0.000 2.909 142 T HA 0.540 5.021 4.350 0.218 0.000 0.299 142 T C -0.144 174.491 174.700 -0.107 0.000 1.073 142 T CA -0.682 61.327 62.100 -0.151 0.000 0.999 142 T CB 0.843 69.573 68.868 -0.230 0.000 1.098 142 T HN -0.189 nan 8.240 nan 0.000 0.477 143 M N 3.133 122.676 119.600 -0.096 0.000 2.289 143 M HA 0.439 5.050 4.480 0.218 0.000 0.335 143 M C -0.267 175.989 176.300 -0.073 0.000 0.961 143 M CA 0.105 55.359 55.300 -0.077 0.000 1.018 143 M CB 0.407 32.977 32.600 -0.051 0.000 1.678 143 M HN 0.497 nan 8.290 nan 0.000 0.589 144 N N 0.651 119.309 118.700 -0.070 0.000 2.726 144 N HA 0.304 5.174 4.740 0.218 0.000 0.253 144 N C -2.558 172.956 175.510 0.006 0.000 1.530 144 N CA -1.525 51.504 53.050 -0.035 0.000 0.772 144 N CB 1.056 39.525 38.487 -0.030 0.000 1.220 144 N HN -0.053 nan 8.380 nan 0.000 0.508 145 P HA -0.023 nan 4.420 nan 0.000 0.216 145 P C 0.506 177.866 177.300 0.100 0.000 1.153 145 P CA 1.125 64.256 63.100 0.051 0.000 0.848 145 P CB 0.540 32.246 31.700 0.010 0.000 0.787 146 D N -0.724 119.706 120.400 0.050 0.000 2.144 146 D HA -0.071 4.699 4.640 0.218 0.000 0.200 146 D C 2.282 178.612 176.300 0.049 0.000 0.978 146 D CA 1.591 55.615 54.000 0.041 0.000 0.833 146 D CB -1.171 39.640 40.800 0.018 0.000 0.961 146 D HN 0.141 nan 8.370 nan 0.000 0.470 147 G N -0.363 108.473 108.800 0.059 0.000 2.402 147 G HA2 -0.306 3.785 3.960 0.218 0.000 0.216 147 G HA3 -0.306 3.785 3.960 0.218 0.000 0.216 147 G C 1.580 176.537 174.900 0.095 0.000 1.162 147 G CA 0.680 45.822 45.100 0.070 0.000 0.777 147 G HN 0.283 nan 8.290 nan 0.000 0.539 148 Y N 2.056 122.344 120.300 -0.020 0.000 2.089 148 Y HA -0.008 4.673 4.550 0.218 0.000 0.282 148 Y C 2.955 178.863 175.900 0.013 0.000 1.139 148 Y CA 1.556 59.638 58.100 -0.030 0.000 1.123 148 Y CB -0.734 37.682 38.460 -0.073 0.000 0.980 148 Y HN 0.245 nan 8.280 nan 0.000 0.493 149 A N 0.311 123.099 122.820 -0.052 0.000 2.009 149 A HA -0.238 4.213 4.320 0.218 0.000 0.222 149 A C 2.136 179.643 177.584 -0.129 0.000 1.175 149 A CA 2.266 54.226 52.037 -0.128 0.000 0.651 149 A CB -1.298 17.703 19.000 0.002 0.000 0.815 149 A HN 0.596 nan 8.150 nan 0.000 0.459 150 L N -0.461 120.720 121.223 -0.070 0.000 2.558 150 L HA 0.091 4.562 4.340 0.218 0.000 0.225 150 L C 0.614 177.455 176.870 -0.049 0.000 1.128 150 L CA -0.237 54.575 54.840 -0.046 0.000 0.868 150 L CB 0.088 42.142 42.059 -0.008 0.000 1.006 150 L HN 0.144 nan 8.230 nan 0.000 0.454 151 S N -0.339 115.320 115.700 -0.068 0.000 2.646 151 S HA 0.262 4.863 4.470 0.218 0.000 0.276 151 S C -0.194 174.371 174.600 -0.059 0.000 1.222 151 S CA -0.468 57.733 58.200 0.001 0.000 1.014 151 S CB 1.558 64.828 63.200 0.118 0.000 0.991 151 S HN 0.159 nan 8.310 nan 0.000 0.533 152 Q N 1.611 121.356 119.800 -0.092 0.000 2.368 152 Q HA 0.207 4.678 4.340 0.218 0.000 0.263 152 Q C -0.593 174.971 176.000 -0.726 0.000 1.009 152 Q CA -0.398 55.230 55.803 -0.293 0.000 0.818 152 Q CB 0.791 29.422 28.738 -0.179 0.000 1.239 152 Q HN 0.730 nan 8.270 nan 0.000 0.464 153 E N 2.597 122.070 120.200 -1.211 0.000 2.608 153 E HA 0.000 4.481 4.350 0.218 0.000 0.259 153 E C 0.500 176.700 176.600 -0.667 0.000 0.951 153 E CA 1.549 56.941 56.400 -1.681 0.000 0.945 153 E CB 0.107 29.352 29.700 -0.758 0.000 0.916 153 E HN 0.950 nan 8.360 nan 0.000 0.477 154 G N 4.093 112.642 108.800 -0.419 0.000 2.307 154 G HA2 -0.279 3.812 3.960 0.218 0.000 0.210 154 G HA3 -0.279 3.812 3.960 0.218 0.000 0.210 154 G C 0.124 175.001 174.900 -0.038 0.000 1.005 154 G CA 0.017 45.050 45.100 -0.111 0.000 0.634 154 G HN 0.657 nan 8.290 nan 0.000 0.496 155 N N 1.018 119.678 118.700 -0.067 0.000 2.406 155 N HA 0.309 5.180 4.740 0.218 0.000 0.269 155 N C 1.466 177.038 175.510 0.103 0.000 1.210 155 N CA 0.015 53.076 53.050 0.019 0.000 0.966 155 N CB 0.309 38.800 38.487 0.007 0.000 1.293 155 N HN 0.368 nan 8.380 nan 0.000 0.491 156 c N 2.004 120.657 118.600 0.088 0.000 2.429 156 c HA -0.099 4.602 4.570 0.218 0.000 0.277 156 c C 0.959 175.108 174.090 0.098 0.000 1.262 156 c CA 0.808 57.202 56.329 0.108 0.000 1.733 156 c CB -0.842 41.722 42.510 0.089 0.000 2.010 156 c HN 0.691 nan 8.230 nan 0.000 0.483 157 E N 0.296 120.534 120.200 0.064 0.000 2.242 157 E HA 0.359 4.840 4.350 0.218 0.000 0.275 157 E C 0.065 176.681 176.600 0.026 0.000 1.002 157 E CA -0.032 56.395 56.400 0.044 0.000 0.841 157 E CB 1.002 30.709 29.700 0.012 0.000 1.109 157 E HN 0.191 nan 8.360 nan 0.000 0.394 158 S N 1.753 117.464 115.700 0.019 0.000 2.598 158 S HA 0.183 4.784 4.470 0.218 0.000 0.256 158 S C 0.136 174.670 174.600 -0.110 0.000 1.350 158 S CA -0.408 57.789 58.200 -0.005 0.000 0.984 158 S CB 0.269 63.504 63.200 0.058 0.000 0.930 158 S HN 0.367 nan 8.310 nan 0.000 0.577 159 L N 1.886 123.047 121.223 -0.102 0.000 2.448 159 L HA 0.444 4.915 4.340 0.218 0.000 0.258 159 L C -2.032 174.725 176.870 -0.189 0.000 1.104 159 L CA -2.429 52.343 54.840 -0.112 0.000 0.800 159 L CB 0.320 42.347 42.059 -0.052 0.000 1.241 159 L HN 0.491 nan 8.230 nan 0.000 0.472 160 P HA 0.003 nan 4.420 nan 0.000 0.265 160 P C -0.359 176.882 177.300 -0.097 0.000 1.187 160 P CA 0.647 63.670 63.100 -0.128 0.000 0.766 160 P CB 0.168 31.824 31.700 -0.074 0.000 0.820 161 N N 0.219 118.870 118.700 -0.082 0.000 2.936 161 N HA -0.276 4.595 4.740 0.218 0.000 0.236 161 N C -0.496 175.092 175.510 0.130 0.000 0.930 161 N CA 0.609 53.670 53.050 0.019 0.000 0.966 161 N CB -1.960 36.541 38.487 0.024 0.000 1.090 161 N HN 0.503 nan 8.380 nan 0.000 0.592 162 Y N -2.219 118.080 120.300 -0.001 0.000 3.689 162 Y HA -0.223 4.458 4.550 0.218 0.000 0.221 162 Y C -0.042 175.870 175.900 0.019 0.000 1.247 162 Y CA 0.327 58.431 58.100 0.007 0.000 1.671 162 Y CB -1.749 36.713 38.460 0.003 0.000 1.521 162 Y HN 0.023 nan 8.280 nan 0.000 0.632 163 V N 0.301 120.266 119.914 0.084 0.000 2.572 163 V HA 0.351 4.602 4.120 0.218 0.000 0.291 163 V C 1.380 177.517 176.094 0.070 0.000 1.039 163 V CA 1.639 63.978 62.300 0.065 0.000 1.055 163 V CB 0.880 32.717 31.823 0.023 0.000 0.969 163 V HN 0.890 nan 8.190 nan 0.000 0.482 164 G N 4.459 113.304 108.800 0.075 0.000 2.317 164 G HA2 -0.321 3.770 3.960 0.218 0.000 0.227 164 G HA3 -0.321 3.770 3.960 0.218 0.000 0.227 164 G C 1.240 176.213 174.900 0.121 0.000 1.042 164 G CA 0.695 45.843 45.100 0.080 0.000 0.623 164 G HN 0.668 nan 8.290 nan 0.000 0.509 165 R N 1.486 122.086 120.500 0.166 0.000 2.061 165 R HA 0.224 4.694 4.340 0.218 0.000 0.230 165 R C 1.905 178.333 176.300 0.214 0.000 1.140 165 R CA 1.815 58.051 56.100 0.227 0.000 0.940 165 R CB -0.683 29.778 30.300 0.267 0.000 0.839 165 R HN 0.602 nan 8.270 nan 0.000 0.429 166 G N 0.525 109.421 108.800 0.159 0.000 2.588 166 G HA2 0.045 4.136 3.960 0.218 0.000 0.281 166 G HA3 0.045 4.136 3.960 0.218 0.000 0.281 166 G C -0.380 174.558 174.900 0.062 0.000 1.236 166 G CA -0.423 44.739 45.100 0.103 0.000 0.969 166 G HN 0.559 nan 8.290 nan 0.000 0.504 167 N N -1.097 117.620 118.700 0.028 0.000 2.327 167 N HA 0.292 5.162 4.740 0.218 0.000 0.285 167 N C 1.482 177.001 175.510 0.016 0.000 1.299 167 N CA 0.361 53.418 53.050 0.012 0.000 0.944 167 N CB -0.183 38.296 38.487 -0.015 0.000 1.067 167 N HN 0.473 nan 8.380 nan 0.000 0.514 168 A N -1.582 121.241 122.820 0.006 0.000 2.066 168 A HA 0.249 4.700 4.320 0.218 0.000 0.218 168 A C 1.875 179.461 177.584 0.004 0.000 1.157 168 A CA 1.403 53.444 52.037 0.006 0.000 0.670 168 A CB -1.107 17.895 19.000 0.002 0.000 0.804 168 A HN 0.823 nan 8.150 nan 0.000 0.453 169 A N -1.201 121.618 122.820 -0.001 0.000 2.307 169 A HA 0.311 4.762 4.320 0.218 0.000 0.218 169 A C 0.714 178.301 177.584 0.004 0.000 1.228 169 A CA 0.453 52.489 52.037 -0.003 0.000 0.857 169 A CB -0.727 18.265 19.000 -0.013 0.000 0.897 169 A HN 0.600 nan 8.150 nan 0.000 0.495 170 N N -1.451 117.258 118.700 0.015 0.000 2.741 170 N HA -0.183 4.688 4.740 0.218 0.000 0.250 170 N C -0.258 175.267 175.510 0.025 0.000 1.115 170 N CA 0.814 53.882 53.050 0.030 0.000 0.724 170 N CB -1.380 37.126 38.487 0.032 0.000 1.090 170 N HN 0.805 nan 8.380 nan 0.000 0.558 171 I N -2.721 117.856 120.570 0.011 0.000 2.498 171 I HA 0.443 4.744 4.170 0.218 0.000 0.301 171 I C 0.042 176.168 176.117 0.016 0.000 0.984 171 I CA -0.703 60.599 61.300 0.004 0.000 1.204 171 I CB 1.191 39.180 38.000 -0.018 0.000 1.362 171 I HN -0.092 nan 8.210 nan 0.000 0.471 172 D N 5.537 125.952 120.400 0.024 0.000 2.374 172 D HA 0.167 4.938 4.640 0.218 0.000 0.240 172 D C 0.950 177.279 176.300 0.048 0.000 1.229 172 D CA 0.085 54.124 54.000 0.065 0.000 0.895 172 D CB 0.774 41.614 40.800 0.068 0.000 1.046 172 D HN 0.749 nan 8.370 nan 0.000 0.498 173 L N 3.409 124.641 121.223 0.014 0.000 2.261 173 L HA -0.168 4.303 4.340 0.218 0.000 0.216 173 L C 1.689 178.643 176.870 0.138 0.000 1.114 173 L CA 0.620 55.470 54.840 0.016 0.000 0.777 173 L CB -0.302 41.747 42.059 -0.018 0.000 0.910 173 L HN 0.300 nan 8.230 nan 0.000 0.440 174 N N -0.047 118.708 118.700 0.092 0.000 2.362 174 N HA -0.038 4.832 4.740 0.218 0.000 0.204 174 N C 1.016 176.608 175.510 0.137 0.000 1.166 174 N CA 0.285 53.418 53.050 0.138 0.000 0.831 174 N CB 0.205 38.797 38.487 0.176 0.000 1.008 174 N HN 0.103 nan 8.380 nan 0.000 0.472 175 R N -1.093 119.479 120.500 0.120 0.000 2.509 175 R HA 0.182 4.652 4.340 0.218 0.000 0.297 175 R C 0.151 176.492 176.300 0.068 0.000 0.951 175 R CA -0.024 56.125 56.100 0.082 0.000 1.103 175 R CB 0.114 30.438 30.300 0.039 0.000 1.283 175 R HN 0.091 nan 8.270 nan 0.000 0.534 176 D N -0.499 119.944 120.400 0.071 0.000 2.369 176 D HA 0.110 4.881 4.640 0.218 0.000 0.211 176 D C -0.336 175.849 176.300 -0.193 0.000 1.077 176 D CA 0.021 53.973 54.000 -0.079 0.000 0.842 176 D CB 0.261 40.959 40.800 -0.171 0.000 0.947 176 D HN -0.128 nan 8.370 nan 0.000 0.509 177 F N 0.798 120.658 119.950 -0.151 0.000 2.371 177 F HA 0.378 5.036 4.527 0.219 0.000 0.329 177 F C -1.635 174.069 175.800 -0.159 0.000 1.107 177 F CA -2.437 55.403 58.000 -0.266 0.000 1.137 177 F CB 0.360 39.160 39.000 -0.332 0.000 1.214 177 F HN -0.195 nan 8.300 nan 0.000 0.536 178 P HA -0.024 nan 4.420 nan 0.000 0.265 178 P C -1.073 176.347 177.300 0.200 0.000 1.193 178 P CA 0.158 63.261 63.100 0.004 0.000 0.765 178 P CB 0.431 32.018 31.700 -0.188 0.000 0.823 179 D N 1.209 121.746 120.400 0.229 0.000 2.177 179 D HA 0.121 4.892 4.640 0.218 0.000 0.247 179 D C 1.407 177.941 176.300 0.389 0.000 1.063 179 D CA -0.652 53.521 54.000 0.288 0.000 0.867 179 D CB 0.982 41.887 40.800 0.174 0.000 1.168 179 D HN 0.232 nan 8.370 nan 0.000 0.445 180 R N 3.056 123.772 120.500 0.361 0.000 2.152 180 R HA -0.070 4.401 4.340 0.218 0.000 0.232 180 R C 0.986 177.319 176.300 0.054 0.000 1.117 180 R CA 0.993 57.181 56.100 0.145 0.000 0.981 180 R CB -0.506 29.756 30.300 -0.063 0.000 0.870 180 R HN 0.432 nan 8.270 nan 0.000 0.451 181 L N 1.475 122.732 121.223 0.056 0.000 2.672 181 L HA 0.166 4.636 4.340 0.218 0.000 0.236 181 L C -0.146 176.771 176.870 0.078 0.000 1.186 181 L CA -0.264 54.597 54.840 0.036 0.000 0.977 181 L CB -0.903 41.169 42.059 0.022 0.000 1.203 181 L HN 0.271 nan 8.230 nan 0.000 0.448 192 Q N 0.374 120.145 119.800 -0.048 0.000 2.316 192 Q HA -0.229 4.241 4.340 0.218 0.000 0.486 192 Q C 1.140 177.099 176.000 -0.070 0.000 0.764 192 Q CA 1.992 57.749 55.803 -0.075 0.000 0.852 192 Q CB -0.679 28.017 28.738 -0.069 0.000 3.540 192 Q HN 1.753 nan 8.270 nan 0.000 0.940 193 S N -2.148 113.508 115.700 -0.074 0.000 3.533 193 S HA -0.156 4.445 4.470 0.218 0.000 0.287 193 S C 0.117 174.664 174.600 -0.089 0.000 1.241 193 S CA 1.046 59.206 58.200 -0.068 0.000 0.858 193 S CB -0.490 62.681 63.200 -0.048 0.000 1.033 193 S HN 0.439 nan 8.310 nan 0.000 0.619 194 R N 0.477 120.900 120.500 -0.129 0.000 2.562 194 R HA 0.404 4.875 4.340 0.218 0.000 0.217 194 R C 0.488 176.698 176.300 -0.149 0.000 1.234 194 R CA -0.662 55.340 56.100 -0.163 0.000 1.027 194 R CB -0.178 29.965 30.300 -0.261 0.000 1.525 194 R HN 0.350 nan 8.270 nan 0.000 0.527 195 Q N 1.116 120.809 119.800 -0.178 0.000 2.352 195 Q HA 0.112 4.582 4.340 0.218 0.000 0.260 195 Q C -1.686 174.216 176.000 -0.162 0.000 0.976 195 Q CA -1.658 54.056 55.803 -0.148 0.000 0.881 195 Q CB 0.312 28.966 28.738 -0.140 0.000 1.235 195 Q HN 0.242 nan 8.270 nan 0.000 0.419 196 P HA -0.232 nan 4.420 nan 0.000 0.217 196 P C 0.592 177.811 177.300 -0.134 0.000 1.158 196 P CA 1.614 64.652 63.100 -0.103 0.000 0.887 196 P CB 0.419 32.076 31.700 -0.071 0.000 0.792 197 E N -1.337 118.780 120.200 -0.137 0.000 2.072 197 E HA -0.110 4.371 4.350 0.218 0.000 0.191 197 E C 2.018 178.507 176.600 -0.184 0.000 0.985 197 E CA 1.613 57.931 56.400 -0.137 0.000 0.801 197 E CB -1.272 28.366 29.700 -0.104 0.000 0.750 197 E HN 0.264 nan 8.360 nan 0.000 0.452 198 T N 0.788 115.157 114.554 -0.309 0.000 2.643 198 T HA -0.196 4.285 4.350 0.218 0.000 0.264 198 T C 2.052 176.457 174.700 -0.492 0.000 1.045 198 T CA 1.464 63.176 62.100 -0.645 0.000 1.155 198 T CB -0.622 67.737 68.868 -0.849 0.000 0.863 198 T HN 0.284 nan 8.240 nan 0.000 0.420 199 A N 1.852 124.468 122.820 -0.339 0.000 1.903 199 A HA -0.048 4.402 4.320 0.218 0.000 0.219 199 A C 2.692 180.200 177.584 -0.126 0.000 1.191 199 A CA 2.369 54.276 52.037 -0.218 0.000 0.638 199 A CB -1.369 17.541 19.000 -0.149 0.000 0.823 199 A HN 0.558 nan 8.150 nan 0.000 0.451 200 A N -0.928 121.822 122.820 -0.117 0.000 1.883 200 A HA -0.083 4.368 4.320 0.218 0.000 0.217 200 A C 2.142 179.733 177.584 0.012 0.000 1.186 200 A CA 1.863 53.851 52.037 -0.081 0.000 0.624 200 A CB -0.605 18.301 19.000 -0.156 0.000 0.822 200 A HN 0.455 nan 8.150 nan 0.000 0.444 201 L N -0.814 120.428 121.223 0.032 0.000 2.109 201 L HA -0.092 4.379 4.340 0.218 0.000 0.207 201 L C 2.537 179.564 176.870 0.262 0.000 1.086 201 L CA 1.020 55.988 54.840 0.214 0.000 0.760 201 L CB -0.398 41.830 42.059 0.281 0.000 0.910 201 L HN 0.210 nan 8.230 nan 0.000 0.437 202 V N 0.042 120.011 119.914 0.093 0.000 2.252 202 V HA -0.359 3.892 4.120 0.218 0.000 0.249 202 V C 2.301 178.515 176.094 0.201 0.000 1.056 202 V CA 2.103 64.440 62.300 0.062 0.000 1.022 202 V CB -0.688 31.030 31.823 -0.175 0.000 0.641 202 V HN 0.493 nan 8.190 nan 0.000 0.445 203 N N -1.243 117.544 118.700 0.145 0.000 2.104 203 N HA -0.222 4.649 4.740 0.218 0.000 0.190 203 N C 1.330 176.993 175.510 0.254 0.000 1.024 203 N CA 1.694 54.844 53.050 0.168 0.000 0.853 203 N CB -0.432 38.129 38.487 0.123 0.000 1.008 203 N HN 0.689 nan 8.380 nan 0.000 0.424 204 W N 1.557 122.900 121.300 0.071 0.000 2.378 204 W HA 0.086 4.879 4.660 0.222 0.000 0.313 204 W C 1.948 178.574 176.519 0.180 0.000 1.197 204 W CA 0.799 58.195 57.345 0.085 0.000 1.304 204 W CB -0.701 28.774 29.460 0.026 0.000 1.148 204 W HN -0.029 nan 8.180 nan 0.000 0.494 205 I N 0.784 121.471 120.570 0.194 0.000 2.248 205 I HA -0.304 3.996 4.170 0.218 0.000 0.248 205 I C 2.094 178.301 176.117 0.150 0.000 1.107 205 I CA 1.862 63.216 61.300 0.089 0.000 1.373 205 I CB -0.924 37.237 38.000 0.269 0.000 1.055 205 I HN -0.016 nan 8.210 nan 0.000 0.418 206 V N -2.489 117.530 119.914 0.175 0.000 3.623 206 V HA 0.055 4.306 4.120 0.218 0.000 0.271 206 V C 2.128 178.254 176.094 0.054 0.000 1.248 206 V CA 0.978 63.349 62.300 0.118 0.000 1.156 206 V CB -0.351 31.564 31.823 0.153 0.000 0.870 206 V HN 0.457 nan 8.190 nan 0.000 0.453 207 S N -0.353 115.367 115.700 0.033 0.000 2.501 207 S HA 0.225 4.825 4.470 0.218 0.000 0.220 207 S C 0.706 175.232 174.600 -0.125 0.000 0.997 207 S CA -0.000 58.199 58.200 -0.001 0.000 0.919 207 S CB -0.179 63.067 63.200 0.078 0.000 0.778 207 S HN 0.741 nan 8.310 nan 0.000 0.523 208 K N 1.228 121.463 120.400 -0.275 0.000 2.508 208 K HA 0.405 4.855 4.320 0.218 0.000 0.260 208 K C -3.130 173.157 176.600 -0.523 0.000 0.949 208 K CA -2.229 53.746 56.287 -0.520 0.000 0.834 208 K CB 2.033 33.914 32.500 -1.033 0.000 1.365 208 K HN -0.139 nan 8.250 nan 0.000 0.437 209 P HA 0.088 nan 4.420 nan 0.000 0.226 209 P C -0.766 176.284 177.300 -0.417 0.000 1.783 209 P CA -0.181 62.769 63.100 -0.251 0.000 0.980 209 P CB -0.566 31.118 31.700 -0.025 0.000 1.967 210 F N 0.152 119.920 119.950 -0.302 0.000 2.607 210 F HA -0.089 4.568 4.527 0.216 0.000 0.374 210 F C 2.068 177.681 175.800 -0.312 0.000 1.104 210 F CA 0.121 57.908 58.000 -0.356 0.000 1.296 210 F CB 0.623 39.410 39.000 -0.355 0.000 1.085 210 F HN -0.056 nan 8.300 nan 0.000 0.584 211 V N 3.137 122.918 119.914 -0.221 0.000 2.672 211 V HA 0.100 4.351 4.120 0.218 0.000 0.242 211 V C -0.138 175.818 176.094 -0.231 0.000 1.059 211 V CA 0.540 62.646 62.300 -0.323 0.000 1.081 211 V CB 0.356 31.823 31.823 -0.592 0.000 0.752 211 V HN 0.547 nan 8.190 nan 0.000 0.472 212 L N -0.974 120.153 121.223 -0.160 0.000 2.415 212 L HA 0.828 5.299 4.340 0.218 0.000 0.256 212 L C -0.898 175.944 176.870 -0.047 0.000 1.010 212 L CA -0.040 54.747 54.840 -0.090 0.000 0.826 212 L CB 2.194 44.166 42.059 -0.146 0.000 1.405 212 L HN 0.018 nan 8.230 nan 0.000 0.410 213 S N 2.026 117.741 115.700 0.024 0.000 2.567 213 S HA 0.967 5.568 4.470 0.218 0.000 0.270 213 S C -1.940 172.722 174.600 0.104 0.000 1.152 213 S CA 0.112 58.328 58.200 0.028 0.000 0.835 213 S CB 1.350 64.521 63.200 -0.048 0.000 1.115 213 S HN 1.594 nan 8.310 nan 0.000 0.459 214 A N 2.321 125.230 122.820 0.148 0.000 2.520 214 A HA 0.796 5.246 4.320 0.218 0.000 0.298 214 A C -1.043 176.356 177.584 -0.310 0.000 1.051 214 A CA -0.780 51.191 52.037 -0.109 0.000 0.690 214 A CB 1.204 20.088 19.000 -0.193 0.000 1.281 214 A HN 1.109 nan 8.150 nan 0.000 0.402 215 N N -0.042 118.391 118.700 -0.445 0.000 2.238 215 N HA 0.771 5.642 4.740 0.218 0.000 0.302 215 N C -1.424 173.801 175.510 -0.475 0.000 1.072 215 N CA -0.582 52.235 53.050 -0.388 0.000 0.792 215 N CB 1.453 39.875 38.487 -0.109 0.000 1.425 215 N HN 0.300 nan 8.380 nan 0.000 0.478 216 F N 0.793 120.694 119.950 -0.082 0.000 2.443 216 F HA 0.478 5.136 4.527 0.219 0.000 0.335 216 F C 0.728 176.424 175.800 -0.173 0.000 1.104 216 F CA -0.417 57.539 58.000 -0.074 0.000 1.013 216 F CB 1.338 40.272 39.000 -0.110 0.000 1.136 216 F HN 0.360 nan 8.300 nan 0.000 0.470 217 H N 0.174 119.342 119.070 0.164 0.000 2.908 217 H HA 0.730 5.417 4.556 0.217 0.000 0.350 217 H C -0.380 175.036 175.328 0.147 0.000 1.217 217 H CA -1.172 54.971 56.048 0.159 0.000 1.168 217 H CB 2.206 32.059 29.762 0.151 0.000 1.891 217 H HN 0.790 nan 8.280 nan 0.000 0.566 218 G N -1.930 107.031 108.800 0.269 0.000 2.605 218 G HA2 0.479 4.570 3.960 0.218 0.000 0.296 218 G HA3 0.479 4.570 3.960 0.218 0.000 0.296 218 G C 0.278 175.304 174.900 0.209 0.000 1.304 218 G CA -0.260 44.962 45.100 0.203 0.000 0.941 218 G HN 0.813 nan 8.290 nan 0.000 0.475 219 G N -1.588 107.329 108.800 0.195 0.000 2.480 219 G HA2 0.426 4.517 3.960 0.218 0.000 0.193 219 G HA3 0.426 4.517 3.960 0.218 0.000 0.193 219 G C 0.336 175.374 174.900 0.230 0.000 1.004 219 G CA 1.058 46.282 45.100 0.206 0.000 0.696 219 G HN 2.203 nan 8.290 nan 0.000 0.478 220 A N -1.253 121.703 122.820 0.226 0.000 2.557 220 A HA 0.837 5.287 4.320 0.218 0.000 0.292 220 A C -1.506 176.143 177.584 0.107 0.000 1.139 220 A CA 0.114 52.263 52.037 0.186 0.000 0.665 220 A CB 1.257 20.402 19.000 0.243 0.000 1.285 220 A HN 1.369 nan 8.150 nan 0.000 0.433 221 V N 0.476 120.421 119.914 0.053 0.000 2.340 221 V HA 0.671 4.922 4.120 0.218 0.000 0.277 221 V C -0.594 175.443 176.094 -0.095 0.000 1.017 221 V CA -0.368 61.919 62.300 -0.021 0.000 0.820 221 V CB 0.325 32.141 31.823 -0.012 0.000 1.028 221 V HN 1.337 nan 8.190 nan 0.000 0.436 222 V N 3.178 122.978 119.914 -0.190 0.000 3.174 222 V HA 0.830 5.080 4.120 0.218 0.000 0.280 222 V C -1.075 174.830 176.094 -0.316 0.000 1.554 222 V CA -0.008 62.091 62.300 -0.335 0.000 1.016 222 V CB 2.561 33.900 31.823 -0.808 0.000 1.197 222 V HN 1.024 nan 8.190 nan 0.000 0.453 223 A N 3.237 125.885 122.820 -0.286 0.000 2.253 223 A HA 0.838 5.288 4.320 0.218 0.000 0.316 223 A C -0.167 177.299 177.584 -0.196 0.000 1.327 223 A CA 0.139 52.047 52.037 -0.216 0.000 0.917 223 A CB 1.064 19.999 19.000 -0.108 0.000 1.162 223 A HN 1.226 nan 8.150 nan 0.000 0.535 224 S N 2.031 117.608 115.700 -0.205 0.000 2.501 224 S HA 0.831 5.432 4.470 0.218 0.000 0.301 224 S C -0.811 173.695 174.600 -0.156 0.000 1.096 224 S CA -0.442 57.611 58.200 -0.246 0.000 1.063 224 S CB 0.514 63.564 63.200 -0.250 0.000 1.042 224 S HN 0.892 nan 8.310 nan 0.000 0.494 225 Y N 1.173 121.296 120.300 -0.297 0.000 2.609 225 Y HA 0.780 5.463 4.550 0.221 0.000 0.342 225 Y C -3.145 172.420 175.900 -0.558 0.000 1.058 225 Y CA -3.188 54.646 58.100 -0.443 0.000 1.055 225 Y CB -0.264 37.947 38.460 -0.415 0.000 1.292 225 Y HN 0.360 nan 8.280 nan 0.000 0.476 226 P HA 0.038 nan 4.420 nan 0.000 0.269 226 P C -1.145 175.771 177.300 -0.640 0.000 1.217 226 P CA 0.401 63.060 63.100 -0.735 0.000 0.783 226 P CB 0.316 31.331 31.700 -1.141 0.000 0.898 227 Y N 0.088 120.201 120.300 -0.312 0.000 2.326 227 Y HA 0.147 4.828 4.550 0.219 0.000 0.324 227 Y C 1.666 177.421 175.900 -0.242 0.000 1.291 227 Y CA 0.215 58.166 58.100 -0.249 0.000 1.348 227 Y CB 0.311 38.683 38.460 -0.147 0.000 1.294 227 Y HN 0.344 nan 8.280 nan 0.000 0.525 228 D N -0.212 120.184 120.400 -0.005 0.000 2.354 228 D HA 0.020 4.791 4.640 0.218 0.000 0.209 228 D C -0.265 175.992 176.300 -0.071 0.000 1.015 228 D CA 0.678 54.615 54.000 -0.104 0.000 0.867 228 D CB 0.036 40.761 40.800 -0.124 0.000 0.933 228 D HN 0.595 nan 8.370 nan 0.000 0.520 229 N N -0.803 117.876 118.700 -0.035 0.000 3.039 229 N HA 0.354 5.225 4.740 0.218 0.000 0.257 229 N C -1.096 174.322 175.510 -0.154 0.000 1.497 229 N CA -0.610 52.395 53.050 -0.075 0.000 0.861 229 N CB 1.380 39.844 38.487 -0.039 0.000 1.479 229 N HN -0.156 nan 8.380 nan 0.000 0.547 230 S N -1.583 113.954 115.700 -0.271 0.000 2.625 230 S HA 0.453 5.054 4.470 0.218 0.000 0.271 230 S C 0.482 174.717 174.600 -0.607 0.000 1.161 230 S CA -0.918 57.084 58.200 -0.330 0.000 0.820 230 S CB 0.801 63.889 63.200 -0.186 0.000 1.137 230 S HN 0.441 nan 8.310 nan 0.000 0.470 231 L N 0.804 121.789 121.223 -0.396 0.000 2.131 231 L HA -0.014 4.457 4.340 0.218 0.000 0.210 231 L C 2.922 179.661 176.870 -0.217 0.000 1.092 231 L CA 1.655 56.306 54.840 -0.314 0.000 0.759 231 L CB -0.782 41.205 42.059 -0.121 0.000 0.903 231 L HN 0.964 nan 8.230 nan 0.000 0.435 232 A N -1.389 121.330 122.820 -0.168 0.000 2.019 232 A HA -0.217 4.234 4.320 0.218 0.000 0.219 232 A C 0.684 178.278 177.584 0.017 0.000 1.164 232 A CA 0.902 52.911 52.037 -0.047 0.000 0.644 232 A CB -0.687 18.293 19.000 -0.034 0.000 0.805 232 A HN 0.667 nan 8.150 nan 0.000 0.449 233 H N -0.185 118.878 119.070 -0.013 0.000 2.592 233 H HA -0.117 4.570 4.556 0.219 0.000 0.323 233 H C -0.522 174.801 175.328 -0.008 0.000 1.117 233 H CA 0.364 56.405 56.048 -0.012 0.000 1.120 233 H CB -1.800 27.954 29.762 -0.013 0.000 1.561 233 H HN 0.554 nan 8.280 nan 0.000 0.409 234 N N 0.948 119.675 118.700 0.046 0.000 2.525 234 N HA 0.001 4.872 4.740 0.218 0.000 0.271 234 N C 1.545 177.077 175.510 0.037 0.000 1.194 234 N CA 0.052 53.122 53.050 0.035 0.000 0.964 234 N CB 0.958 39.453 38.487 0.013 0.000 1.126 234 N HN 0.647 nan 8.380 nan 0.000 0.452 235 E N 0.412 120.629 120.200 0.029 0.000 2.051 235 E HA -0.155 4.326 4.350 0.218 0.000 0.192 235 E C 0.352 176.978 176.600 0.043 0.000 0.991 235 E CA 1.073 57.491 56.400 0.029 0.000 0.799 235 E CB 0.256 29.963 29.700 0.010 0.000 0.748 235 E HN 0.752 nan 8.360 nan 0.000 0.449 236 C N -4.520 114.791 119.300 0.018 0.000 3.253 236 C HA 0.372 4.963 4.460 0.218 0.000 0.362 236 C C 0.342 175.271 174.990 -0.101 0.000 1.487 236 C CA -0.450 58.572 59.018 0.006 0.000 1.179 236 C CB 0.685 28.459 27.740 0.058 0.000 1.660 236 C HN 0.552 nan 8.230 nan 0.000 0.438 237 C N 0.223 119.348 119.300 -0.292 0.000 4.331 237 C HA -0.046 4.545 4.460 0.218 0.000 0.293 237 C C -0.123 174.627 174.990 -0.401 0.000 1.436 237 C CA 1.542 60.150 59.018 -0.684 0.000 1.993 237 C CB -3.356 24.216 27.740 -0.279 0.000 1.266 237 C HN 0.989 nan 8.230 nan 0.000 0.795 238 E N -0.325 119.805 120.200 -0.116 0.000 2.281 238 E HA 0.315 4.796 4.350 0.218 0.000 0.266 238 E C -0.302 176.418 176.600 0.200 0.000 0.893 238 E CA -0.324 56.163 56.400 0.146 0.000 0.798 238 E CB 1.044 30.776 29.700 0.054 0.000 1.245 238 E HN 0.482 nan 8.360 nan 0.000 0.410 239 E N 1.367 121.725 120.200 0.264 0.000 2.480 239 E HA 0.001 4.482 4.350 0.218 0.000 0.258 239 E C -0.440 176.203 176.600 0.071 0.000 0.984 239 E CA 0.344 56.817 56.400 0.122 0.000 0.930 239 E CB 0.884 30.613 29.700 0.048 0.000 0.936 239 E HN 0.121 nan 8.360 nan 0.000 0.466 240 S N 5.237 120.967 115.700 0.050 0.000 2.217 240 S HA 0.246 4.847 4.470 0.218 0.000 0.168 240 S C -0.091 174.587 174.600 0.131 0.000 1.526 240 S CA -0.648 57.600 58.200 0.080 0.000 1.150 240 S CB -0.275 62.961 63.200 0.059 0.000 1.158 240 S HN 0.355 nan 8.310 nan 0.000 0.473 241 L N 1.768 123.044 121.223 0.088 0.000 2.476 241 L HA 0.394 4.865 4.340 0.218 0.000 0.255 241 L C 1.036 177.898 176.870 -0.013 0.000 1.218 241 L CA -0.338 54.517 54.840 0.025 0.000 0.819 241 L CB 0.491 42.576 42.059 0.043 0.000 1.119 241 L HN 0.308 nan 8.230 nan 0.000 0.485 242 T N 0.229 114.660 114.554 -0.206 0.000 2.925 242 T HA 0.275 4.755 4.350 0.218 0.000 0.285 242 T C -1.748 172.926 174.700 -0.045 0.000 1.021 242 T CA -1.244 60.645 62.100 -0.351 0.000 1.042 242 T CB 1.972 70.356 68.868 -0.808 0.000 1.037 242 T HN 0.370 nan 8.240 nan 0.000 0.481 243 P HA -0.051 nan 4.420 nan 0.000 0.217 243 P C 0.496 177.859 177.300 0.105 0.000 1.148 243 P CA 1.038 64.217 63.100 0.131 0.000 0.828 243 P CB 0.220 32.037 31.700 0.195 0.000 0.783 244 D N -0.983 119.464 120.400 0.078 0.000 2.706 244 D HA -0.010 4.760 4.640 0.218 0.000 0.236 244 D C 0.841 177.172 176.300 0.050 0.000 1.231 244 D CA 0.152 54.179 54.000 0.046 0.000 0.828 244 D CB -0.150 40.608 40.800 -0.071 0.000 1.015 244 D HN 0.115 nan 8.370 nan 0.000 0.484 245 D N 1.092 121.519 120.400 0.046 0.000 2.123 245 D HA -0.148 4.623 4.640 0.218 0.000 0.196 245 D C 2.008 178.302 176.300 -0.009 0.000 0.992 245 D CA 1.193 55.211 54.000 0.029 0.000 0.833 245 D CB 0.428 41.240 40.800 0.021 0.000 0.954 245 D HN 0.112 nan 8.370 nan 0.000 0.455 246 R N -0.213 120.295 120.500 0.014 0.000 2.097 246 R HA -0.138 4.333 4.340 0.218 0.000 0.236 246 R C 2.470 178.762 176.300 -0.013 0.000 1.135 246 R CA 1.511 57.617 56.100 0.011 0.000 0.934 246 R CB -0.840 29.490 30.300 0.050 0.000 0.846 246 R HN 0.126 nan 8.270 nan 0.000 0.431 247 V N 0.656 120.562 119.914 -0.014 0.000 2.332 247 V HA -0.250 4.001 4.120 0.218 0.000 0.248 247 V C 2.070 178.087 176.094 -0.129 0.000 1.055 247 V CA 1.766 64.032 62.300 -0.056 0.000 1.038 247 V CB -0.560 31.241 31.823 -0.035 0.000 0.651 247 V HN 0.159 nan 8.190 nan 0.000 0.450 248 F N 0.535 120.389 119.950 -0.160 0.000 2.102 248 F HA -0.159 4.503 4.527 0.226 0.000 0.298 248 F C 2.392 177.903 175.800 -0.482 0.000 1.105 248 F CA 1.777 59.590 58.000 -0.310 0.000 1.239 248 F CB -0.510 38.237 39.000 -0.423 0.000 0.991 248 F HN 0.035 nan 8.300 nan 0.000 0.474 249 K N -0.295 119.893 120.400 -0.353 0.000 2.147 249 K HA -0.255 4.196 4.320 0.218 0.000 0.205 249 K C 2.140 178.699 176.600 -0.067 0.000 1.049 249 K CA 1.501 57.563 56.287 -0.375 0.000 0.936 249 K CB -0.243 32.133 32.500 -0.207 0.000 0.722 249 K HN 0.319 nan 8.250 nan 0.000 0.446 250 Q N 0.762 120.557 119.800 -0.009 0.000 2.079 250 Q HA -0.131 4.340 4.340 0.218 0.000 0.200 250 Q C 1.978 178.014 176.000 0.060 0.000 0.974 250 Q CA 1.098 56.935 55.803 0.057 0.000 0.840 250 Q CB 0.051 28.805 28.738 0.027 0.000 0.898 250 Q HN 0.263 nan 8.270 nan 0.000 0.430 251 L N 0.195 121.428 121.223 0.017 0.000 1.970 251 L HA -0.194 4.277 4.340 0.218 0.000 0.212 251 L C 2.640 179.560 176.870 0.083 0.000 1.071 251 L CA 1.204 56.077 54.840 0.055 0.000 0.751 251 L CB -0.805 41.285 42.059 0.051 0.000 0.889 251 L HN 0.314 nan 8.230 nan 0.000 0.432 252 A N -0.744 122.082 122.820 0.010 0.000 1.948 252 A HA -0.285 4.166 4.320 0.218 0.000 0.220 252 A C 1.998 179.585 177.584 0.006 0.000 1.177 252 A CA 2.022 54.048 52.037 -0.019 0.000 0.636 252 A CB -0.978 17.951 19.000 -0.118 0.000 0.815 252 A HN 0.509 nan 8.150 nan 0.000 0.449 253 H N -1.280 117.809 119.070 0.032 0.000 2.395 253 H HA -0.042 4.643 4.556 0.216 0.000 0.299 253 H C 2.351 177.721 175.328 0.070 0.000 1.070 253 H CA 1.559 57.632 56.048 0.043 0.000 1.356 253 H CB 0.061 29.829 29.762 0.010 0.000 1.401 253 H HN 0.476 nan 8.280 nan 0.000 0.524 254 T N -0.052 114.621 114.554 0.199 0.000 2.699 254 T HA -0.267 4.214 4.350 0.218 0.000 0.268 254 T C 1.577 176.371 174.700 0.156 0.000 1.036 254 T CA 1.718 63.907 62.100 0.148 0.000 1.147 254 T CB -0.503 68.444 68.868 0.132 0.000 0.862 254 T HN 0.380 nan 8.240 nan 0.000 0.446 255 Y N 0.943 121.296 120.300 0.088 0.000 2.184 255 Y HA -0.025 4.654 4.550 0.216 0.000 0.290 255 Y C 2.960 178.922 175.900 0.104 0.000 1.129 255 Y CA 1.429 59.586 58.100 0.095 0.000 1.144 255 Y CB -0.543 37.969 38.460 0.086 0.000 0.995 255 Y HN 0.138 nan 8.280 nan 0.000 0.513 256 S N -0.224 115.661 115.700 0.309 0.000 2.355 256 S HA -0.182 4.419 4.470 0.218 0.000 0.222 256 S C 1.683 176.386 174.600 0.172 0.000 1.031 256 S CA 1.738 60.071 58.200 0.222 0.000 0.993 256 S CB -0.553 62.723 63.200 0.127 0.000 0.859 256 S HN 0.545 nan 8.310 nan 0.000 0.453 257 D N 1.678 122.175 120.400 0.163 0.000 2.158 257 D HA -0.064 4.706 4.640 0.218 0.000 0.197 257 D C 1.461 177.798 176.300 0.061 0.000 0.995 257 D CA 0.939 55.008 54.000 0.113 0.000 0.846 257 D CB -0.456 40.402 40.800 0.096 0.000 0.941 257 D HN 0.430 nan 8.370 nan 0.000 0.456 258 N N -0.083 118.634 118.700 0.028 0.000 2.383 258 N HA -0.089 4.781 4.740 0.218 0.000 0.192 258 N C -0.038 175.430 175.510 -0.069 0.000 1.141 258 N CA 0.218 53.240 53.050 -0.047 0.000 0.851 258 N CB 0.329 38.752 38.487 -0.107 0.000 0.976 258 N HN 0.263 nan 8.380 nan 0.000 0.465 259 H N 0.980 120.000 119.070 -0.083 0.000 2.685 259 H HA 0.241 4.928 4.556 0.217 0.000 0.307 259 H C -1.907 173.416 175.328 -0.010 0.000 1.017 259 H CA -1.887 54.122 56.048 -0.065 0.000 1.237 259 H CB 1.984 31.744 29.762 -0.003 0.000 1.409 259 H HN -0.124 nan 8.280 nan 0.000 0.488 260 P HA -0.102 nan 4.420 nan 0.000 0.220 260 P C 1.092 178.484 177.300 0.154 0.000 1.144 260 P CA 1.234 64.369 63.100 0.057 0.000 0.800 260 P CB 0.485 32.166 31.700 -0.032 0.000 0.772 261 I N -2.999 117.775 120.570 0.340 0.000 3.300 261 I HA 0.061 4.361 4.170 0.218 0.000 0.279 261 I C 2.301 178.515 176.117 0.160 0.000 1.172 261 I CA 0.294 61.741 61.300 0.246 0.000 1.431 261 I CB -0.222 37.939 38.000 0.269 0.000 1.240 261 I HN -0.155 nan 8.210 nan 0.000 0.453 262 M N 1.039 120.699 119.600 0.100 0.000 2.108 262 M HA -0.249 4.362 4.480 0.218 0.000 0.261 262 M C 2.393 178.722 176.300 0.049 0.000 1.066 262 M CA 1.772 57.028 55.300 -0.073 0.000 1.107 262 M CB -0.204 32.202 32.600 -0.323 0.000 1.356 262 M HN 0.044 nan 8.290 nan 0.000 0.406 263 R N 0.385 120.952 120.500 0.112 0.000 2.226 263 R HA -0.198 4.273 4.340 0.218 0.000 0.246 263 R C 1.683 178.036 176.300 0.088 0.000 1.161 263 R CA 1.705 57.870 56.100 0.108 0.000 0.997 263 R CB -0.055 30.309 30.300 0.108 0.000 0.870 263 R HN 0.473 nan 8.270 nan 0.000 0.465 264 K N -1.737 118.711 120.400 0.079 0.000 2.021 264 K HA 0.060 4.510 4.320 0.218 0.000 0.205 264 K C 1.283 177.919 176.600 0.059 0.000 1.047 264 K CA 1.051 57.377 56.287 0.064 0.000 0.943 264 K CB 0.156 32.691 32.500 0.059 0.000 0.725 264 K HN 0.393 nan 8.250 nan 0.000 0.439 265 G N 1.979 110.817 108.800 0.064 0.000 2.179 265 G HA2 -0.183 3.908 3.960 0.218 0.000 0.220 265 G HA3 -0.183 3.908 3.960 0.218 0.000 0.220 265 G C -0.097 174.821 174.900 0.029 0.000 0.990 265 G CA 0.280 45.426 45.100 0.077 0.000 0.646 265 G HN 0.401 nan 8.290 nan 0.000 0.517 266 N N 0.565 119.275 118.700 0.016 0.000 2.480 266 N HA 0.194 5.065 4.740 0.218 0.000 0.281 266 N C -0.274 175.232 175.510 -0.006 0.000 1.381 266 N CA -0.684 52.355 53.050 -0.019 0.000 0.903 266 N CB -0.186 38.294 38.487 -0.011 0.000 1.274 266 N HN 0.300 nan 8.380 nan 0.000 0.505 267 N N 0.449 119.158 118.700 0.015 0.000 2.495 267 N HA 0.174 5.044 4.740 0.218 0.000 0.280 267 N C 0.398 175.925 175.510 0.028 0.000 1.168 267 N CA -0.202 52.869 53.050 0.034 0.000 0.978 267 N CB 1.149 39.670 38.487 0.056 0.000 1.191 267 N HN 0.333 nan 8.380 nan 0.000 0.497 268 c N -0.069 118.558 118.600 0.045 0.000 4.056 268 c HA -0.189 4.512 4.570 0.218 0.000 0.298 268 c C 0.778 174.886 174.090 0.030 0.000 1.456 268 c CA -0.068 56.293 56.329 0.054 0.000 2.037 268 c CB -3.005 39.559 42.510 0.091 0.000 1.295 268 c HN 1.086 nan 8.230 nan 0.000 0.733 269 N N -1.506 117.195 118.700 0.002 0.000 2.936 269 N HA -0.165 4.706 4.740 0.218 0.000 0.236 269 N C -0.522 174.939 175.510 -0.082 0.000 0.930 269 N CA 1.396 54.432 53.050 -0.023 0.000 0.966 269 N CB -0.537 37.950 38.487 -0.001 0.000 1.090 269 N HN 0.797 nan 8.380 nan 0.000 0.592 270 D N 0.281 120.605 120.400 -0.126 0.000 2.253 270 D HA 0.292 5.063 4.640 0.218 0.000 0.249 270 D C -0.030 176.024 176.300 -0.410 0.000 1.049 270 D CA 0.197 53.986 54.000 -0.351 0.000 0.929 270 D CB 1.656 42.211 40.800 -0.409 0.000 1.176 270 D HN -0.013 nan 8.370 nan 0.000 0.437 271 S N 1.495 116.813 115.700 -0.636 0.000 2.667 271 S HA 0.473 5.073 4.470 0.218 0.000 0.304 271 S C -1.440 172.834 174.600 -0.545 0.000 1.135 271 S CA -0.695 57.250 58.200 -0.424 0.000 1.125 271 S CB -0.488 62.570 63.200 -0.236 0.000 0.996 271 S HN 0.280 nan 8.310 nan 0.000 0.474 272 F N 3.251 123.143 119.950 -0.098 0.000 2.430 272 F HA 0.336 4.995 4.527 0.219 0.000 0.362 272 F C 0.798 176.562 175.800 -0.061 0.000 1.103 272 F CA -0.847 57.085 58.000 -0.113 0.000 1.045 272 F CB 1.696 40.582 39.000 -0.191 0.000 1.276 272 F HN 0.516 nan 8.300 nan 0.000 0.444 273 S N 2.883 118.664 115.700 0.135 0.000 2.629 273 S HA 0.286 4.887 4.470 0.218 0.000 0.302 273 S C 1.226 175.894 174.600 0.114 0.000 1.244 273 S CA 1.120 59.378 58.200 0.097 0.000 1.098 273 S CB -0.083 63.161 63.200 0.074 0.000 0.858 273 S HN 1.197 nan 8.310 nan 0.000 0.502 274 G N 3.551 112.425 108.800 0.122 0.000 2.184 274 G HA2 -0.142 3.949 3.960 0.218 0.000 0.264 274 G HA3 -0.142 3.949 3.960 0.218 0.000 0.264 274 G C 1.233 176.199 174.900 0.109 0.000 0.975 274 G CA 0.575 45.776 45.100 0.168 0.000 0.642 274 G HN 2.280 nan 8.290 nan 0.000 0.536 275 G N -0.862 107.986 108.800 0.080 0.000 2.143 275 G HA2 -0.063 4.028 3.960 0.218 0.000 0.248 275 G HA3 -0.063 4.028 3.960 0.218 0.000 0.248 275 G C 0.447 175.296 174.900 -0.084 0.000 0.991 275 G CA 1.069 46.190 45.100 0.036 0.000 0.689 275 G HN 2.252 nan 8.290 nan 0.000 0.522 276 I N -3.310 117.191 120.570 -0.114 0.000 3.002 276 I HA 0.984 5.285 4.170 0.218 0.000 0.310 276 I C -0.396 175.605 176.117 -0.194 0.000 1.087 276 I CA -0.724 60.459 61.300 -0.196 0.000 1.017 276 I CB 2.607 40.477 38.000 -0.216 0.000 1.226 276 I HN 0.183 nan 8.210 nan 0.000 0.443 277 T N 1.607 116.000 114.554 -0.268 0.000 2.840 277 T HA 0.225 4.706 4.350 0.218 0.000 0.317 277 T C -1.565 172.742 174.700 -0.655 0.000 1.401 277 T CA -0.738 61.170 62.100 -0.321 0.000 1.028 277 T CB 1.707 70.278 68.868 -0.496 0.000 1.317 277 T HN 0.907 nan 8.240 nan 0.000 0.495 278 N N 1.450 119.756 118.700 -0.656 0.000 2.497 278 N HA 0.232 5.102 4.740 0.218 0.000 0.271 278 N C 1.505 176.754 175.510 -0.435 0.000 1.142 278 N CA 0.448 52.953 53.050 -0.910 0.000 0.965 278 N CB 1.282 39.487 38.487 -0.471 0.000 1.077 278 N HN 0.802 nan 8.380 nan 0.000 0.462 279 G N 3.358 111.878 108.800 -0.466 0.000 2.586 279 G HA2 -0.362 3.728 3.960 0.218 0.000 0.218 279 G HA3 -0.362 3.728 3.960 0.218 0.000 0.218 279 G C 1.375 176.157 174.900 -0.196 0.000 1.216 279 G CA 1.355 46.282 45.100 -0.289 0.000 0.786 279 G HN 0.771 nan 8.290 nan 0.000 0.583 280 A N -0.210 122.521 122.820 -0.149 0.000 1.903 280 A HA -0.244 4.207 4.320 0.218 0.000 0.219 280 A C 2.195 179.784 177.584 0.009 0.000 1.191 280 A CA 2.176 54.171 52.037 -0.070 0.000 0.638 280 A CB -1.033 17.947 19.000 -0.032 0.000 0.823 280 A HN 0.601 nan 8.150 nan 0.000 0.451 281 H N -2.347 116.703 119.070 -0.035 0.000 2.387 281 H HA -0.199 4.488 4.556 0.219 0.000 0.299 281 H C 1.981 177.415 175.328 0.177 0.000 1.099 281 H CA 2.121 58.195 56.048 0.044 0.000 1.315 281 H CB -0.284 29.485 29.762 0.012 0.000 1.380 281 H HN 0.706 nan 8.280 nan 0.000 0.513 282 W N 1.997 123.299 121.300 0.003 0.000 2.282 282 W HA -0.174 4.616 4.660 0.217 0.000 0.325 282 W C 0.011 176.570 176.519 0.066 0.000 1.211 282 W CA 2.192 59.566 57.345 0.049 0.000 1.209 282 W CB -0.749 28.640 29.460 -0.118 0.000 1.185 282 W HN 0.210 nan 8.180 nan 0.000 0.454 283 Y N -2.269 118.047 120.300 0.027 0.000 2.521 283 Y HA 0.461 5.143 4.550 0.219 0.000 0.328 283 Y C -0.640 175.168 175.900 -0.154 0.000 1.151 283 Y CA -1.821 56.200 58.100 -0.133 0.000 1.054 283 Y CB -0.094 38.209 38.460 -0.263 0.000 1.338 283 Y HN -0.042 nan 8.280 nan 0.000 0.453 284 E N 3.003 123.223 120.200 0.033 0.000 2.366 284 E HA 0.508 4.989 4.350 0.218 0.000 0.266 284 E C -1.101 175.514 176.600 0.026 0.000 1.051 284 E CA -0.565 55.826 56.400 -0.015 0.000 0.884 284 E CB 1.403 31.113 29.700 0.018 0.000 1.006 284 E HN 0.624 nan 8.360 nan 0.000 0.417 285 L N -1.539 119.670 121.223 -0.023 0.000 2.518 285 L HA 0.622 5.093 4.340 0.218 0.000 0.257 285 L C -0.892 175.988 176.870 0.016 0.000 0.980 285 L CA -0.684 54.159 54.840 0.004 0.000 0.837 285 L CB 2.163 44.204 42.059 -0.030 0.000 1.410 285 L HN 0.220 nan 8.230 nan 0.000 0.410 286 S N -0.055 115.670 115.700 0.041 0.000 2.536 286 S HA 0.816 5.416 4.470 0.218 0.000 0.298 286 S C 0.552 175.196 174.600 0.073 0.000 1.083 286 S CA -0.079 58.160 58.200 0.066 0.000 0.995 286 S CB 1.504 64.758 63.200 0.090 0.000 1.058 286 S HN 1.822 nan 8.310 nan 0.000 0.488 287 G N 1.135 109.999 108.800 0.106 0.000 2.132 287 G HA2 -0.128 3.963 3.960 0.218 0.000 0.228 287 G HA3 -0.128 3.963 3.960 0.218 0.000 0.228 287 G C 0.342 175.346 174.900 0.174 0.000 1.000 287 G CA -0.292 44.893 45.100 0.141 0.000 0.693 287 G HN 1.079 nan 8.290 nan 0.000 0.515 288 G N -1.111 107.749 108.800 0.101 0.000 2.539 288 G HA2 0.518 4.609 3.960 0.218 0.000 0.258 288 G HA3 0.518 4.609 3.960 0.218 0.000 0.258 288 G C 1.035 175.846 174.900 -0.148 0.000 1.202 288 G CA 0.275 45.380 45.100 0.007 0.000 0.851 288 G HN 0.526 nan 8.290 nan 0.000 0.556 289 M N 0.094 119.400 119.600 -0.490 0.000 2.200 289 M HA -0.073 4.538 4.480 0.218 0.000 0.265 289 M C 2.495 178.656 176.300 -0.232 0.000 1.066 289 M CA 1.398 56.182 55.300 -0.859 0.000 1.127 289 M CB -0.178 31.791 32.600 -1.051 0.000 1.379 289 M HN 0.819 nan 8.290 nan 0.000 0.420 290 Q N 0.509 120.226 119.800 -0.138 0.000 1.985 290 Q HA -0.268 4.203 4.340 0.218 0.000 0.207 290 Q C 1.186 177.211 176.000 0.043 0.000 0.996 290 Q CA 2.510 58.280 55.803 -0.055 0.000 0.851 290 Q CB -0.214 28.459 28.738 -0.108 0.000 0.921 290 Q HN 0.488 nan 8.270 nan 0.000 0.418 291 D N -0.331 120.113 120.400 0.074 0.000 2.263 291 D HA -0.119 4.652 4.640 0.218 0.000 0.208 291 D C 1.452 177.942 176.300 0.317 0.000 0.971 291 D CA 0.593 54.714 54.000 0.202 0.000 0.867 291 D CB -0.287 40.654 40.800 0.236 0.000 0.929 291 D HN 0.312 nan 8.370 nan 0.000 0.492 292 F N 1.475 121.517 119.950 0.154 0.000 2.146 292 F HA -0.123 4.537 4.527 0.221 0.000 0.298 292 F C 1.892 177.871 175.800 0.298 0.000 1.096 292 F CA 1.103 59.265 58.000 0.269 0.000 1.275 292 F CB -0.142 38.898 39.000 0.066 0.000 1.008 292 F HN -0.132 nan 8.300 nan 0.000 0.480 293 N N -0.311 118.519 118.700 0.216 0.000 2.037 293 N HA -0.306 4.565 4.740 0.218 0.000 0.196 293 N C 1.867 177.450 175.510 0.123 0.000 1.034 293 N CA 2.109 55.235 53.050 0.126 0.000 0.861 293 N CB -0.833 37.750 38.487 0.160 0.000 1.039 293 N HN 0.412 nan 8.380 nan 0.000 0.427 294 Y N 1.326 121.653 120.300 0.045 0.000 2.200 294 Y HA -0.022 4.655 4.550 0.211 0.000 0.290 294 Y C 2.307 178.187 175.900 -0.032 0.000 1.137 294 Y CA 1.421 59.531 58.100 0.016 0.000 1.163 294 Y CB -0.455 37.988 38.460 -0.028 0.000 0.988 294 Y HN 0.044 nan 8.280 nan 0.000 0.518 295 A N -1.672 121.109 122.820 -0.066 0.000 2.072 295 A HA 0.039 4.490 4.320 0.218 0.000 0.216 295 A C 1.102 178.292 177.584 -0.657 0.000 1.156 295 A CA 0.936 52.754 52.037 -0.365 0.000 0.701 295 A CB -0.788 18.029 19.000 -0.304 0.000 0.816 295 A HN 0.450 nan 8.150 nan 0.000 0.458 296 F N -0.534 119.196 119.950 -0.367 0.000 2.724 296 F HA 0.276 4.934 4.527 0.220 0.000 0.310 296 F C 0.869 176.483 175.800 -0.310 0.000 1.107 296 F CA 0.435 58.192 58.000 -0.404 0.000 1.218 296 F CB 0.519 39.076 39.000 -0.739 0.000 1.042 296 F HN 0.220 nan 8.300 nan 0.000 0.540 297 S N -1.583 114.053 115.700 -0.108 0.000 2.724 297 S HA 0.308 4.908 4.470 0.218 0.000 0.278 297 S C 0.071 174.665 174.600 -0.009 0.000 1.190 297 S CA -0.764 57.414 58.200 -0.037 0.000 0.860 297 S CB 0.911 64.116 63.200 0.009 0.000 1.206 297 S HN -0.106 nan 8.310 nan 0.000 0.507 298 N N -0.078 118.656 118.700 0.056 0.000 2.446 298 N HA 0.094 4.964 4.740 0.218 0.000 0.179 298 N C 0.596 176.288 175.510 0.304 0.000 1.054 298 N CA 0.436 53.567 53.050 0.134 0.000 0.905 298 N CB -0.655 37.891 38.487 0.098 0.000 0.973 298 N HN 0.620 nan 8.380 nan 0.000 0.448 299 C N 1.161 120.610 119.300 0.248 0.000 2.662 299 C HA 0.181 4.772 4.460 0.218 0.000 0.420 299 C C 0.224 175.575 174.990 0.602 0.000 1.314 299 C CA -0.430 58.769 59.018 0.301 0.000 1.963 299 C CB -1.417 26.423 27.740 0.167 0.000 2.686 299 C HN 0.266 nan 8.230 nan 0.000 0.609 300 F N 4.537 124.544 119.950 0.094 0.000 2.291 300 F HA 0.288 4.943 4.527 0.213 0.000 0.368 300 F C 0.475 176.370 175.800 0.160 0.000 1.085 300 F CA -0.419 57.657 58.000 0.126 0.000 1.165 300 F CB 0.381 39.231 39.000 -0.250 0.000 1.429 300 F HN 0.664 nan 8.300 nan 0.000 0.503 301 E N 4.553 124.968 120.200 0.358 0.000 2.197 301 E HA 0.448 4.929 4.350 0.218 0.000 0.281 301 E C -1.004 175.698 176.600 0.170 0.000 0.995 301 E CA -0.522 55.990 56.400 0.188 0.000 0.808 301 E CB 1.174 30.921 29.700 0.078 0.000 1.093 301 E HN 0.592 nan 8.360 nan 0.000 0.394 302 L N 2.964 124.242 121.223 0.091 0.000 2.360 302 L HA 0.386 4.857 4.340 0.218 0.000 0.271 302 L C -0.017 176.770 176.870 -0.138 0.000 1.057 302 L CA -0.779 54.059 54.840 -0.003 0.000 0.803 302 L CB 1.867 43.921 42.059 -0.009 0.000 1.207 302 L HN 0.592 nan 8.230 nan 0.000 0.445 303 T N 3.010 117.465 114.554 -0.165 0.000 2.749 303 T HA 0.580 5.061 4.350 0.218 0.000 0.287 303 T C -0.193 174.374 174.700 -0.222 0.000 0.970 303 T CA -0.203 61.786 62.100 -0.185 0.000 0.980 303 T CB 0.775 69.524 68.868 -0.199 0.000 0.924 303 T HN 0.245 nan 8.240 nan 0.000 0.456 304 I N 3.062 123.468 120.570 -0.273 0.000 2.418 304 I HA 0.294 4.595 4.170 0.218 0.000 0.287 304 I C 0.018 176.114 176.117 -0.035 0.000 1.008 304 I CA -0.874 60.256 61.300 -0.283 0.000 1.104 304 I CB 1.689 39.341 38.000 -0.580 0.000 1.264 304 I HN 0.404 nan 8.210 nan 0.000 0.438 305 E N 6.884 127.069 120.200 -0.026 0.000 2.146 305 E HA 0.295 4.776 4.350 0.218 0.000 0.282 305 E C 0.338 176.981 176.600 0.071 0.000 0.989 305 E CA -0.257 56.194 56.400 0.086 0.000 0.799 305 E CB 2.331 32.078 29.700 0.078 0.000 1.088 305 E HN 0.604 nan 8.360 nan 0.000 0.397 306 L N 1.015 122.323 121.223 0.143 0.000 2.286 306 L HA 0.040 4.511 4.340 0.218 0.000 0.203 306 L C 0.951 177.910 176.870 0.149 0.000 1.068 306 L CA 0.476 55.411 54.840 0.159 0.000 0.811 306 L CB 0.132 42.305 42.059 0.189 0.000 0.989 306 L HN 0.357 nan 8.230 nan 0.000 0.467 307 S N -3.131 112.659 115.700 0.149 0.000 2.599 307 S HA 0.253 4.853 4.470 0.218 0.000 0.287 307 S C 0.368 175.053 174.600 0.142 0.000 1.105 307 S CA -0.892 57.397 58.200 0.149 0.000 0.899 307 S CB 1.624 64.921 63.200 0.162 0.000 1.100 307 S HN 0.027 nan 8.310 nan 0.000 0.482 308 c N 0.336 119.015 118.600 0.131 0.000 2.466 308 c HA 0.137 4.837 4.570 0.218 0.000 0.278 308 c C 1.721 175.890 174.090 0.132 0.000 1.288 308 c CA 0.003 56.409 56.329 0.128 0.000 1.722 308 c CB -0.815 41.760 42.510 0.107 0.000 2.017 308 c HN 0.899 nan 8.230 nan 0.000 0.488 309 c N 2.767 121.448 118.600 0.134 0.000 2.464 309 c HA 0.199 4.900 4.570 0.218 0.000 0.370 309 c C 1.764 175.952 174.090 0.162 0.000 1.267 309 c CA -0.472 55.943 56.329 0.142 0.000 1.781 309 c CB -0.871 41.725 42.510 0.143 0.000 2.431 309 c HN 0.586 nan 8.230 nan 0.000 0.556 310 K N 3.354 123.849 120.400 0.159 0.000 2.032 310 K HA -0.161 4.289 4.320 0.218 0.000 0.209 310 K C 0.290 176.989 176.600 0.166 0.000 1.048 310 K CA 1.719 58.099 56.287 0.155 0.000 0.927 310 K CB 0.009 32.598 32.500 0.148 0.000 0.712 310 K HN 0.819 nan 8.250 nan 0.000 0.441 311 Y N 1.537 121.878 120.300 0.068 0.000 2.787 311 Y HA 0.212 4.893 4.550 0.219 0.000 0.352 311 Y C -2.615 173.341 175.900 0.093 0.000 1.027 311 Y CA -3.108 55.013 58.100 0.035 0.000 1.219 311 Y CB 1.144 39.585 38.460 -0.032 0.000 1.110 311 Y HN -0.001 nan 8.280 nan 0.000 0.614 312 P HA 0.237 nan 4.420 nan 0.000 0.279 312 P C -0.830 176.743 177.300 0.454 0.000 1.282 312 P CA -0.339 62.971 63.100 0.350 0.000 0.788 312 P CB 0.851 32.722 31.700 0.284 0.000 1.139 313 A N -0.166 122.832 122.820 0.297 0.000 2.286 313 A HA 0.530 4.981 4.320 0.218 0.000 0.286 313 A C 1.569 179.272 177.584 0.199 0.000 1.097 313 A CA 0.175 52.375 52.037 0.270 0.000 0.821 313 A CB -0.238 18.852 19.000 0.149 0.000 1.076 313 A HN 0.519 nan 8.150 nan 0.000 0.490 314 A N 1.167 124.054 122.820 0.111 0.000 1.903 314 A HA -0.193 4.258 4.320 0.218 0.000 0.219 314 A C 2.402 179.995 177.584 0.015 0.000 1.191 314 A CA 2.951 54.945 52.037 -0.071 0.000 0.638 314 A CB -1.425 17.563 19.000 -0.020 0.000 0.823 314 A HN 1.844 nan 8.150 nan 0.000 0.451 315 S N -1.467 114.269 115.700 0.059 0.000 2.440 315 S HA -0.168 4.433 4.470 0.218 0.000 0.240 315 S C 1.709 176.353 174.600 0.075 0.000 1.014 315 S CA 1.966 60.203 58.200 0.063 0.000 0.980 315 S CB -1.136 62.100 63.200 0.060 0.000 0.775 315 S HN 0.517 nan 8.310 nan 0.000 0.499 316 T N 2.665 117.274 114.554 0.091 0.000 2.904 316 T HA 0.179 4.660 4.350 0.218 0.000 0.267 316 T C 1.611 176.387 174.700 0.127 0.000 1.059 316 T CA 1.186 63.353 62.100 0.112 0.000 1.137 316 T CB -0.492 68.461 68.868 0.142 0.000 0.879 316 T HN 0.396 nan 8.240 nan 0.000 0.467 317 L N 0.915 122.208 121.223 0.117 0.000 2.043 317 L HA -0.111 4.360 4.340 0.218 0.000 0.212 317 L C -0.527 176.506 176.870 0.271 0.000 1.075 317 L CA 1.560 56.515 54.840 0.191 0.000 0.752 317 L CB -1.863 40.281 42.059 0.142 0.000 0.891 317 L HN 0.194 nan 8.230 nan 0.000 0.432 318 P HA -0.177 nan 4.420 nan 0.000 0.215 318 P C 1.579 178.980 177.300 0.169 0.000 1.153 318 P CA 1.210 64.386 63.100 0.127 0.000 0.853 318 P CB 0.072 31.802 31.700 0.050 0.000 0.788 319 Q N -0.522 119.354 119.800 0.126 0.000 2.050 319 Q HA -0.189 4.282 4.340 0.218 0.000 0.202 319 Q C 2.187 178.245 176.000 0.096 0.000 0.980 319 Q CA 1.427 57.286 55.803 0.093 0.000 0.840 319 Q CB -0.561 28.223 28.738 0.077 0.000 0.898 319 Q HN 0.233 nan 8.270 nan 0.000 0.424 320 E N -0.218 120.073 120.200 0.152 0.000 2.118 320 E HA -0.227 4.254 4.350 0.218 0.000 0.195 320 E C 1.549 178.246 176.600 0.162 0.000 0.992 320 E CA 0.880 57.376 56.400 0.159 0.000 0.804 320 E CB -0.509 29.313 29.700 0.204 0.000 0.741 320 E HN 0.575 nan 8.360 nan 0.000 0.458 321 W N 1.697 123.047 121.300 0.083 0.000 2.355 321 W HA -0.256 4.535 4.660 0.218 0.000 0.309 321 W C 1.785 178.282 176.519 -0.037 0.000 1.206 321 W CA 1.560 58.942 57.345 0.061 0.000 1.284 321 W CB -0.108 29.379 29.460 0.045 0.000 1.145 321 W HN 0.103 nan 8.180 nan 0.000 0.502 322 Q N 0.467 120.147 119.800 -0.200 0.000 2.170 322 Q HA -0.157 4.314 4.340 0.218 0.000 0.203 322 Q C 2.366 178.140 176.000 -0.377 0.000 0.976 322 Q CA 2.053 57.655 55.803 -0.334 0.000 0.858 322 Q CB -0.289 28.386 28.738 -0.106 0.000 0.907 322 Q HN 0.316 nan 8.270 nan 0.000 0.433 323 R N -0.547 119.761 120.500 -0.319 0.000 2.062 323 R HA 0.041 4.511 4.340 0.218 0.000 0.229 323 R C 1.709 177.683 176.300 -0.543 0.000 1.128 323 R CA 1.360 57.189 56.100 -0.452 0.000 0.960 323 R CB -0.217 29.783 30.300 -0.500 0.000 0.855 323 R HN 0.291 nan 8.270 nan 0.000 0.432 324 N N 0.924 119.378 118.700 -0.410 0.000 2.446 324 N HA -0.080 4.791 4.740 0.218 0.000 0.179 324 N C 1.415 176.635 175.510 -0.483 0.000 1.054 324 N CA 0.298 53.158 53.050 -0.317 0.000 0.905 324 N CB 0.153 38.619 38.487 -0.036 0.000 0.973 324 N HN 0.236 nan 8.380 nan 0.000 0.448 325 K N 1.777 121.731 120.400 -0.743 0.000 2.032 325 K HA -0.204 4.247 4.320 0.218 0.000 0.218 325 K C 2.004 178.291 176.600 -0.522 0.000 1.054 325 K CA 1.843 57.552 56.287 -0.963 0.000 0.941 325 K CB -0.082 31.694 32.500 -1.206 0.000 0.720 325 K HN 0.067 nan 8.250 nan 0.000 0.449 326 A N 0.377 122.954 122.820 -0.405 0.000 1.902 326 A HA -0.119 4.332 4.320 0.218 0.000 0.217 326 A C 2.130 179.571 177.584 -0.237 0.000 1.181 326 A CA 2.078 53.964 52.037 -0.252 0.000 0.623 326 A CB -0.531 18.345 19.000 -0.207 0.000 0.818 326 A HN 0.428 nan 8.150 nan 0.000 0.443 327 S N -0.094 115.374 115.700 -0.387 0.000 2.402 327 S HA -0.051 4.550 4.470 0.218 0.000 0.229 327 S C 1.706 176.105 174.600 -0.335 0.000 1.021 327 S CA 1.362 59.219 58.200 -0.571 0.000 0.974 327 S CB -0.353 62.039 63.200 -1.348 0.000 0.800 327 S HN 0.486 nan 8.310 nan 0.000 0.484 328 L N 0.386 121.507 121.223 -0.169 0.000 2.131 328 L HA 0.017 4.488 4.340 0.218 0.000 0.206 328 L C 1.951 178.969 176.870 0.247 0.000 1.087 328 L CA 0.413 55.364 54.840 0.185 0.000 0.767 328 L CB -0.340 41.795 42.059 0.127 0.000 0.917 328 L HN 0.245 nan 8.230 nan 0.000 0.441 329 L N -0.679 120.598 121.223 0.089 0.000 2.023 329 L HA -0.132 4.339 4.340 0.218 0.000 0.205 329 L C 2.672 179.610 176.870 0.113 0.000 1.073 329 L CA 1.601 56.510 54.840 0.116 0.000 0.745 329 L CB -1.371 40.728 42.059 0.068 0.000 0.900 329 L HN 0.258 nan 8.230 nan 0.000 0.435 330 Q N -0.497 119.341 119.800 0.063 0.000 2.124 330 Q HA -0.192 4.279 4.340 0.218 0.000 0.202 330 Q C 2.371 178.439 176.000 0.113 0.000 0.977 330 Q CA 1.243 57.086 55.803 0.067 0.000 0.850 330 Q CB -0.547 28.204 28.738 0.023 0.000 0.901 330 Q HN 0.465 nan 8.270 nan 0.000 0.429 331 L N 0.083 121.409 121.223 0.172 0.000 2.017 331 L HA -0.175 4.296 4.340 0.218 0.000 0.208 331 L C 2.224 179.204 176.870 0.183 0.000 1.073 331 L CA 0.933 55.912 54.840 0.233 0.000 0.745 331 L CB -0.251 42.058 42.059 0.415 0.000 0.894 331 L HN 0.195 nan 8.230 nan 0.000 0.432 332 L N -0.242 121.099 121.223 0.196 0.000 2.042 332 L HA -0.250 4.221 4.340 0.218 0.000 0.210 332 L C 2.746 179.659 176.870 0.072 0.000 1.076 332 L CA 1.431 56.319 54.840 0.079 0.000 0.749 332 L CB -0.562 41.541 42.059 0.074 0.000 0.893 332 L HN 0.280 nan 8.230 nan 0.000 0.432 333 R N -0.401 120.182 120.500 0.139 0.000 2.285 333 R HA -0.117 4.354 4.340 0.218 0.000 0.213 333 R C 1.964 178.365 176.300 0.169 0.000 1.068 333 R CA 0.459 56.694 56.100 0.225 0.000 1.004 333 R CB -0.201 30.190 30.300 0.151 0.000 0.873 333 R HN 0.472 nan 8.270 nan 0.000 0.467 334 Q N 0.248 120.092 119.800 0.073 0.000 2.369 334 Q HA 0.029 4.499 4.340 0.218 0.000 0.206 334 Q C 1.655 177.608 176.000 -0.078 0.000 0.963 334 Q CA 0.858 56.673 55.803 0.020 0.000 0.894 334 Q CB 0.146 28.901 28.738 0.028 0.000 0.965 334 Q HN 0.296 nan 8.270 nan 0.000 0.475 335 A N 0.211 122.923 122.820 -0.181 0.000 2.264 335 A HA -0.117 4.334 4.320 0.218 0.000 0.207 335 A C 0.973 178.258 177.584 -0.500 0.000 1.196 335 A CA 0.633 52.444 52.037 -0.376 0.000 0.778 335 A CB -0.333 18.383 19.000 -0.474 0.000 0.779 335 A HN 0.295 nan 8.150 nan 0.000 0.483 336 H N -0.668 118.372 119.070 -0.050 0.000 2.893 336 H HA 0.208 4.893 4.556 0.215 0.000 0.270 336 H C 0.905 176.223 175.328 -0.016 0.000 1.095 336 H CA -0.033 56.002 56.048 -0.022 0.000 1.186 336 H CB 0.048 29.803 29.762 -0.011 0.000 1.562 336 H HN 0.683 nan 8.280 nan 0.000 0.536 337 I N -0.953 119.644 120.570 0.046 0.000 3.138 337 I HA 0.411 4.712 4.170 0.218 0.000 0.288 337 I C 1.296 177.406 176.117 -0.011 0.000 1.148 337 I CA 0.446 61.757 61.300 0.018 0.000 1.315 337 I CB 0.482 38.479 38.000 -0.005 0.000 1.426 337 I HN 0.286 nan 8.210 nan 0.000 0.615 338 G N 3.788 112.579 108.800 -0.016 0.000 2.514 338 G HA2 -0.233 3.858 3.960 0.218 0.000 0.265 338 G HA3 -0.233 3.858 3.960 0.218 0.000 0.265 338 G C -0.370 174.520 174.900 -0.017 0.000 1.150 338 G CA 0.393 45.466 45.100 -0.046 0.000 0.959 338 G HN 1.328 nan 8.290 nan 0.000 0.556 339 I N -1.738 118.824 120.570 -0.014 0.000 3.343 339 I HA 0.979 5.280 4.170 0.218 0.000 0.315 339 I C -0.590 175.464 176.117 -0.104 0.000 1.153 339 I CA -0.763 60.527 61.300 -0.016 0.000 0.952 339 I CB 2.446 40.477 38.000 0.051 0.000 1.287 339 I HN 1.194 nan 8.210 nan 0.000 0.472 340 K N 0.594 120.811 120.400 -0.305 0.000 2.625 340 K HA 0.851 5.302 4.320 0.218 0.000 0.284 340 K C -1.006 175.068 176.600 -0.876 0.000 0.984 340 K CA -0.706 55.094 56.287 -0.812 0.000 0.865 340 K CB 1.847 33.985 32.500 -0.603 0.000 1.468 340 K HN 1.249 nan 8.250 nan 0.000 0.407 341 G N 0.582 108.599 108.800 -1.305 0.000 2.341 341 G HA2 0.415 4.506 3.960 0.218 0.000 0.299 341 G HA3 0.415 4.506 3.960 0.218 0.000 0.299 341 G C -2.062 172.602 174.900 -0.394 0.000 1.274 341 G CA -1.153 43.572 45.100 -0.624 0.000 0.853 341 G HN 0.423 nan 8.290 nan 0.000 0.493 342 L N 0.252 121.433 121.223 -0.069 0.000 2.362 342 L HA 0.654 5.124 4.340 0.218 0.000 0.275 342 L C -0.418 176.534 176.870 0.137 0.000 0.998 342 L CA -1.169 53.660 54.840 -0.018 0.000 0.820 342 L CB 2.214 44.217 42.059 -0.093 0.000 1.270 342 L HN 0.306 nan 8.230 nan 0.000 0.415 343 V N 1.734 121.708 119.914 0.101 0.000 2.370 343 V HA 0.498 4.748 4.120 0.218 0.000 0.279 343 V C 0.161 176.236 176.094 -0.033 0.000 1.029 343 V CA -0.139 62.201 62.300 0.067 0.000 0.870 343 V CB 1.458 33.257 31.823 -0.041 0.000 0.984 343 V HN 0.831 nan 8.190 nan 0.000 0.451 344 T N 2.597 117.143 114.554 -0.013 0.000 2.901 344 T HA 0.370 4.850 4.350 0.218 0.000 0.293 344 T C -0.511 174.197 174.700 0.013 0.000 1.084 344 T CA -0.560 61.527 62.100 -0.021 0.000 1.008 344 T CB 1.751 70.614 68.868 -0.009 0.000 1.170 344 T HN 0.686 nan 8.240 nan 0.000 0.509 345 D N 0.687 121.141 120.400 0.090 0.000 2.335 345 D HA 0.298 5.069 4.640 0.218 0.000 0.236 345 D C 1.194 177.570 176.300 0.126 0.000 1.297 345 D CA 0.522 54.620 54.000 0.163 0.000 0.906 345 D CB 0.627 41.575 40.800 0.246 0.000 1.164 345 D HN 0.615 nan 8.370 nan 0.000 0.469 346 A N 0.247 123.148 122.820 0.134 0.000 1.968 346 A HA -0.106 4.345 4.320 0.218 0.000 0.217 346 A C 2.051 179.686 177.584 0.085 0.000 1.169 346 A CA 1.163 53.256 52.037 0.093 0.000 0.638 346 A CB -0.322 18.726 19.000 0.080 0.000 0.812 346 A HN 0.429 nan 8.150 nan 0.000 0.446 347 S N -0.824 114.938 115.700 0.104 0.000 2.571 347 S HA 0.193 4.794 4.470 0.218 0.000 0.245 347 S C 1.409 176.091 174.600 0.135 0.000 0.976 347 S CA 0.902 59.165 58.200 0.105 0.000 0.954 347 S CB -0.597 62.664 63.200 0.102 0.000 0.756 347 S HN 1.667 nan 8.310 nan 0.000 0.535 348 G N 1.090 109.964 108.800 0.124 0.000 2.246 348 G HA2 -0.291 3.800 3.960 0.218 0.000 0.273 348 G HA3 -0.291 3.800 3.960 0.218 0.000 0.273 348 G C -0.235 174.740 174.900 0.125 0.000 1.055 348 G CA 0.074 45.230 45.100 0.094 0.000 0.851 348 G HN 0.517 nan 8.290 nan 0.000 0.500 349 F N 1.607 121.563 119.950 0.010 0.000 2.482 349 F HA 0.643 5.301 4.527 0.219 0.000 0.331 349 F C -2.051 173.746 175.800 -0.006 0.000 1.115 349 F CA -2.721 55.284 58.000 0.007 0.000 0.955 349 F CB 2.176 41.188 39.000 0.021 0.000 1.136 349 F HN -0.035 nan 8.300 nan 0.000 0.452 350 P HA 0.057 nan 4.420 nan 0.000 0.264 350 P C -0.539 176.676 177.300 -0.142 0.000 1.193 350 P CA 0.541 63.424 63.100 -0.361 0.000 0.763 350 P CB 0.628 32.048 31.700 -0.466 0.000 0.810 351 I N 2.414 122.924 120.570 -0.100 0.000 2.304 351 I HA 0.357 4.658 4.170 0.218 0.000 0.291 351 I C 0.947 177.018 176.117 -0.076 0.000 1.018 351 I CA -0.740 60.506 61.300 -0.090 0.000 1.260 351 I CB 1.144 38.974 38.000 -0.283 0.000 1.390 351 I HN 0.303 nan 8.210 nan 0.000 0.475 352 A N 3.790 126.600 122.820 -0.016 0.000 2.302 352 A HA 0.367 4.817 4.320 0.218 0.000 0.285 352 A C 0.486 178.065 177.584 -0.008 0.000 1.105 352 A CA -0.171 51.858 52.037 -0.012 0.000 0.816 352 A CB 0.240 19.251 19.000 0.019 0.000 1.067 352 A HN 0.915 nan 8.150 nan 0.000 0.489 353 D N -1.411 118.979 120.400 -0.016 0.000 3.059 353 D HA -0.154 4.617 4.640 0.218 0.000 0.220 353 D C 0.497 176.773 176.300 -0.040 0.000 1.169 353 D CA 1.250 55.239 54.000 -0.018 0.000 0.902 353 D CB -1.163 39.642 40.800 0.009 0.000 1.116 353 D HN 1.054 nan 8.370 nan 0.000 0.417 354 A N -0.136 122.637 122.820 -0.078 0.000 2.386 354 A HA 0.498 4.949 4.320 0.218 0.000 0.246 354 A C 0.384 177.870 177.584 -0.163 0.000 1.089 354 A CA 0.134 52.096 52.037 -0.124 0.000 0.790 354 A CB 0.452 19.343 19.000 -0.181 0.000 1.042 354 A HN 0.351 nan 8.150 nan 0.000 0.497 355 N N -0.955 117.625 118.700 -0.200 0.000 2.372 355 N HA 0.514 5.385 4.740 0.218 0.000 0.291 355 N C -1.462 173.794 175.510 -0.423 0.000 1.024 355 N CA -0.433 52.426 53.050 -0.318 0.000 0.873 355 N CB 2.043 40.349 38.487 -0.302 0.000 1.206 355 N HN 0.324 nan 8.380 nan 0.000 0.486 356 V N 3.265 122.859 119.914 -0.534 0.000 2.350 356 V HA 0.331 4.582 4.120 0.218 0.000 0.285 356 V C -1.050 174.796 176.094 -0.414 0.000 1.014 356 V CA -0.578 61.384 62.300 -0.565 0.000 0.831 356 V CB 0.033 31.327 31.823 -0.882 0.000 1.000 356 V HN 0.608 nan 8.190 nan 0.000 0.433 357 Y N 3.032 123.288 120.300 -0.073 0.000 2.387 357 Y HA 0.652 5.322 4.550 0.201 0.000 0.336 357 Y C 0.136 176.017 175.900 -0.032 0.000 1.067 357 Y CA -0.804 57.316 58.100 0.034 0.000 1.114 357 Y CB 2.127 40.737 38.460 0.250 0.000 1.208 357 Y HN 0.347 nan 8.280 nan 0.000 0.458 358 V N 3.062 123.054 119.914 0.129 0.000 2.409 358 V HA 0.528 4.778 4.120 0.218 0.000 0.291 358 V C -0.083 176.062 176.094 0.085 0.000 1.020 358 V CA -1.388 60.961 62.300 0.083 0.000 0.848 358 V CB 1.233 33.096 31.823 0.066 0.000 0.990 358 V HN 0.938 nan 8.190 nan 0.000 0.430 359 A N 3.905 126.745 122.820 0.033 0.000 2.573 359 A HA 0.453 4.904 4.320 0.218 0.000 0.250 359 A C 1.559 179.189 177.584 0.077 0.000 1.049 359 A CA 1.010 53.055 52.037 0.013 0.000 0.767 359 A CB -0.749 18.244 19.000 -0.013 0.000 0.965 359 A HN 2.255 nan 8.150 nan 0.000 0.514 360 G N 1.237 110.074 108.800 0.062 0.000 2.175 360 G HA2 -0.209 3.882 3.960 0.218 0.000 0.244 360 G HA3 -0.209 3.882 3.960 0.218 0.000 0.244 360 G C 0.276 175.240 174.900 0.106 0.000 0.982 360 G CA 0.385 45.531 45.100 0.077 0.000 0.641 360 G HN 1.138 nan 8.290 nan 0.000 0.527 361 L N -0.189 121.108 121.223 0.124 0.000 3.366 361 L HA 0.392 4.862 4.340 0.218 0.000 0.304 361 L C 1.431 178.396 176.870 0.159 0.000 1.292 361 L CA -0.178 54.745 54.840 0.138 0.000 1.012 361 L CB 0.805 42.949 42.059 0.141 0.000 1.414 361 L HN 0.121 nan 8.230 nan 0.000 0.603 362 E N 0.606 120.912 120.200 0.177 0.000 2.418 362 E HA -0.139 4.342 4.350 0.218 0.000 0.197 362 E C 1.467 178.244 176.600 0.296 0.000 1.026 362 E CA 0.731 57.323 56.400 0.319 0.000 0.862 362 E CB 0.255 30.048 29.700 0.156 0.000 0.799 362 E HN 0.453 nan 8.360 nan 0.000 0.518 363 E N 0.206 120.505 120.200 0.165 0.000 2.285 363 E HA -0.085 4.395 4.350 0.218 0.000 0.194 363 E C 0.608 177.242 176.600 0.056 0.000 0.997 363 E CA 0.544 57.013 56.400 0.115 0.000 0.845 363 E CB 0.251 30.008 29.700 0.095 0.000 0.782 363 E HN -0.171 nan 8.360 nan 0.000 0.491 364 K N 1.593 122.026 120.400 0.055 0.000 2.533 364 K HA 0.204 4.654 4.320 0.218 0.000 0.207 364 K C -2.812 173.750 176.600 -0.063 0.000 1.052 364 K CA -2.837 53.429 56.287 -0.034 0.000 1.030 364 K CB 0.644 33.159 32.500 0.025 0.000 1.522 364 K HN -0.183 nan 8.250 nan 0.000 0.543 365 P HA 0.176 nan 4.420 nan 0.000 0.274 365 P C -0.487 176.659 177.300 -0.257 0.000 1.237 365 P CA -0.333 62.511 63.100 -0.426 0.000 0.793 365 P CB 0.585 31.798 31.700 -0.811 0.000 0.977 366 M N 1.773 121.222 119.600 -0.252 0.000 2.264 366 M HA 0.299 4.910 4.480 0.218 0.000 0.352 366 M C 0.477 176.677 176.300 -0.165 0.000 1.173 366 M CA -0.379 54.845 55.300 -0.126 0.000 1.075 366 M CB 0.843 33.418 32.600 -0.042 0.000 1.621 366 M HN 0.290 nan 8.290 nan 0.000 0.457 367 R N 2.551 123.000 120.500 -0.084 0.000 2.255 367 R HA 0.335 4.806 4.340 0.218 0.000 0.326 367 R C -0.569 175.717 176.300 -0.024 0.000 0.986 367 R CA -0.074 55.978 56.100 -0.079 0.000 0.847 367 R CB 0.736 31.000 30.300 -0.060 0.000 1.111 367 R HN 0.900 nan 8.270 nan 0.000 0.452 368 T N 1.133 115.659 114.554 -0.046 0.000 2.903 368 T HA 0.071 4.552 4.350 0.218 0.000 0.314 368 T C 0.870 175.568 174.700 -0.005 0.000 1.078 368 T CA -0.367 61.722 62.100 -0.018 0.000 1.114 368 T CB 0.735 69.574 68.868 -0.049 0.000 0.987 368 T HN 0.625 nan 8.240 nan 0.000 0.548 369 S N 1.590 117.294 115.700 0.005 0.000 2.626 369 S HA 0.235 4.836 4.470 0.218 0.000 0.257 369 S C 1.190 175.779 174.600 -0.018 0.000 1.288 369 S CA -0.741 57.469 58.200 0.017 0.000 0.980 369 S CB 0.362 63.599 63.200 0.062 0.000 0.975 369 S HN 0.779 nan 8.310 nan 0.000 0.577 370 K N 0.340 120.734 120.400 -0.011 0.000 2.211 370 K HA -0.052 4.399 4.320 0.218 0.000 0.204 370 K C 1.738 178.301 176.600 -0.062 0.000 1.047 370 K CA 1.251 57.529 56.287 -0.017 0.000 0.935 370 K CB -0.194 32.306 32.500 0.001 0.000 0.728 370 K HN 0.495 nan 8.250 nan 0.000 0.452 371 R N -0.283 120.169 120.500 -0.080 0.000 2.388 371 R HA 0.108 4.579 4.340 0.218 0.000 0.247 371 R C 0.632 176.833 176.300 -0.165 0.000 0.931 371 R CA 0.490 56.504 56.100 -0.143 0.000 1.082 371 R CB 0.642 30.875 30.300 -0.112 0.000 1.135 371 R HN 0.289 nan 8.270 nan 0.000 0.525 372 G N 2.131 110.853 108.800 -0.129 0.000 2.160 372 G HA2 -0.313 3.777 3.960 0.218 0.000 0.251 372 G HA3 -0.313 3.777 3.960 0.218 0.000 0.251 372 G C -0.273 174.548 174.900 -0.132 0.000 1.008 372 G CA 0.231 45.259 45.100 -0.119 0.000 0.724 372 G HN 0.487 nan 8.290 nan 0.000 0.514 373 E N -0.713 119.363 120.200 -0.208 0.000 2.319 373 E HA 0.648 5.128 4.350 0.218 0.000 0.268 373 E C -0.083 176.228 176.600 -0.481 0.000 1.050 373 E CA -0.634 55.488 56.400 -0.464 0.000 0.878 373 E CB 0.894 30.204 29.700 -0.650 0.000 1.066 373 E HN 0.793 nan 8.360 nan 0.000 0.406 374 Y N -1.213 118.601 120.300 -0.810 0.000 2.544 374 Y HA 0.555 5.219 4.550 0.189 0.000 0.342 374 Y C -1.842 173.626 175.900 -0.721 0.000 1.062 374 Y CA -1.339 56.426 58.100 -0.559 0.000 1.023 374 Y CB 1.423 39.736 38.460 -0.244 0.000 1.308 374 Y HN 0.488 nan 8.280 nan 0.000 0.457 375 W N 3.311 124.564 121.300 -0.079 0.000 2.619 375 W HA 0.511 5.301 4.660 0.217 0.000 0.327 375 W C -0.887 175.609 176.519 -0.038 0.000 1.027 375 W CA -0.787 56.459 57.345 -0.165 0.000 1.233 375 W CB 2.363 31.700 29.460 -0.204 0.000 1.370 375 W HN 0.627 nan 8.180 nan 0.000 0.453 376 R N 3.300 123.912 120.500 0.187 0.000 2.320 376 R HA 0.420 4.891 4.340 0.218 0.000 0.319 376 R C -0.675 175.583 176.300 -0.070 0.000 0.969 376 R CA -0.336 55.803 56.100 0.065 0.000 0.857 376 R CB 0.188 30.561 30.300 0.121 0.000 1.160 376 R HN 0.526 nan 8.270 nan 0.000 0.491 377 L N 5.643 126.736 121.223 -0.218 0.000 2.455 377 L HA 0.259 4.729 4.340 0.218 0.000 0.272 377 L C -0.182 176.596 176.870 -0.154 0.000 1.174 377 L CA 0.180 54.883 54.840 -0.229 0.000 0.869 377 L CB 0.233 42.040 42.059 -0.421 0.000 1.130 377 L HN 0.508 nan 8.230 nan 0.000 0.474 378 L N 2.327 123.475 121.223 -0.125 0.000 2.445 378 L HA 0.401 4.872 4.340 0.218 0.000 0.262 378 L C 0.080 176.937 176.870 -0.021 0.000 0.974 378 L CA -0.586 54.172 54.840 -0.137 0.000 0.822 378 L CB 2.486 44.326 42.059 -0.365 0.000 1.339 378 L HN 0.499 nan 8.230 nan 0.000 0.409 379 T N 2.441 117.031 114.554 0.060 0.000 2.900 379 T HA 0.173 4.653 4.350 0.218 0.000 0.307 379 T C -2.381 172.433 174.700 0.190 0.000 1.065 379 T CA -0.672 61.496 62.100 0.113 0.000 1.105 379 T CB 0.631 69.579 68.868 0.134 0.000 0.979 379 T HN 0.273 nan 8.240 nan 0.000 0.544 380 P HA 0.361 nan 4.420 nan 0.000 0.266 380 P C 0.252 177.647 177.300 0.159 0.000 1.193 380 P CA 0.563 63.747 63.100 0.140 0.000 0.770 380 P CB 0.322 32.065 31.700 0.072 0.000 0.836 381 G N 0.747 109.631 108.800 0.140 0.000 2.357 381 G HA2 0.358 4.449 3.960 0.218 0.000 0.289 381 G HA3 0.358 4.449 3.960 0.218 0.000 0.289 381 G C -2.135 172.709 174.900 -0.095 0.000 1.302 381 G CA -0.605 44.464 45.100 -0.051 0.000 0.936 381 G HN 0.637 nan 8.290 nan 0.000 0.513 382 L N -2.192 118.798 121.223 -0.389 0.000 2.365 382 L HA 0.980 5.451 4.340 0.218 0.000 0.273 382 L C -1.200 175.398 176.870 -0.453 0.000 1.000 382 L CA -1.755 52.956 54.840 -0.213 0.000 0.819 382 L CB 1.438 43.445 42.059 -0.086 0.000 1.284 382 L HN 0.704 nan 8.230 nan 0.000 0.418 383 Y N -0.008 120.308 120.300 0.027 0.000 2.576 383 Y HA 0.715 5.320 4.550 0.092 0.000 0.346 383 Y C 0.027 175.946 175.900 0.032 0.000 1.018 383 Y CA -1.057 57.061 58.100 0.029 0.000 1.050 383 Y CB 2.524 41.009 38.460 0.042 0.000 1.280 383 Y HN 0.634 nan 8.280 nan 0.000 0.474 384 S N 1.633 117.440 115.700 0.179 0.000 2.461 384 S HA 0.571 5.172 4.470 0.218 0.000 0.322 384 S C -0.769 173.892 174.600 0.101 0.000 1.063 384 S CA -0.633 57.633 58.200 0.109 0.000 1.120 384 S CB 0.120 63.342 63.200 0.037 0.000 0.968 384 S HN 0.366 nan 8.310 nan 0.000 0.467 385 V N 5.678 125.690 119.914 0.164 0.000 2.532 385 V HA 0.617 4.867 4.120 0.218 0.000 0.295 385 V C -0.106 176.146 176.094 0.263 0.000 1.041 385 V CA -0.718 61.694 62.300 0.186 0.000 0.926 385 V CB 1.215 33.204 31.823 0.277 0.000 0.992 385 V HN 0.954 nan 8.190 nan 0.000 0.457 386 H N 1.913 120.979 119.070 -0.008 0.000 3.008 386 H HA 0.902 5.592 4.556 0.223 0.000 0.354 386 H C -0.956 174.082 175.328 -0.484 0.000 1.252 386 H CA -1.220 54.724 56.048 -0.174 0.000 1.117 386 H CB 1.636 31.382 29.762 -0.026 0.000 1.857 386 H HN 0.831 nan 8.280 nan 0.000 0.547 387 A N 1.020 123.432 122.820 -0.680 0.000 2.401 387 A HA 0.775 5.226 4.320 0.218 0.000 0.310 387 A C -0.728 176.585 177.584 -0.452 0.000 1.075 387 A CA -0.104 51.514 52.037 -0.698 0.000 0.746 387 A CB 1.238 19.615 19.000 -1.038 0.000 1.277 387 A HN 1.369 nan 8.150 nan 0.000 0.425 388 S N -0.336 115.189 115.700 -0.292 0.000 2.618 388 S HA 0.960 5.561 4.470 0.218 0.000 0.277 388 S C -0.634 173.918 174.600 -0.080 0.000 1.138 388 S CA -0.184 57.920 58.200 -0.160 0.000 0.844 388 S CB 1.702 64.829 63.200 -0.121 0.000 1.127 388 S HN 2.503 nan 8.310 nan 0.000 0.474 389 A N 0.783 123.612 122.820 0.015 0.000 2.582 389 A HA 0.620 5.071 4.320 0.218 0.000 0.297 389 A C -1.073 176.658 177.584 0.245 0.000 1.059 389 A CA -0.827 51.268 52.037 0.096 0.000 0.705 389 A CB 0.505 19.490 19.000 -0.026 0.000 1.279 389 A HN 1.383 nan 8.150 nan 0.000 0.404 390 F N 2.326 122.349 119.950 0.121 0.000 2.608 390 F HA 0.390 5.046 4.527 0.216 0.000 0.380 390 F C 1.439 177.333 175.800 0.156 0.000 1.083 390 F CA 2.143 60.207 58.000 0.107 0.000 1.266 390 F CB 0.618 39.658 39.000 0.068 0.000 1.076 390 F HN 1.850 nan 8.300 nan 0.000 0.574 391 G N 3.659 112.037 108.800 -0.703 0.000 2.159 391 G HA2 -0.322 3.769 3.960 0.218 0.000 0.256 391 G HA3 -0.322 3.769 3.960 0.218 0.000 0.256 391 G C -0.657 173.887 174.900 -0.594 0.000 0.977 391 G CA 0.205 44.886 45.100 -0.699 0.000 0.652 391 G HN 0.759 nan 8.290 nan 0.000 0.531 392 Y N 0.152 120.350 120.300 -0.170 0.000 2.477 392 Y HA 0.548 5.231 4.550 0.221 0.000 0.347 392 Y C 0.577 176.427 175.900 -0.083 0.000 0.981 392 Y CA -0.989 57.054 58.100 -0.095 0.000 1.033 392 Y CB 1.376 39.803 38.460 -0.055 0.000 1.245 392 Y HN 0.174 nan 8.280 nan 0.000 0.455 393 Q N 1.781 121.624 119.800 0.071 0.000 2.289 393 Q HA 0.167 4.638 4.340 0.218 0.000 0.273 393 Q C -0.357 175.664 176.000 0.034 0.000 1.029 393 Q CA -0.056 55.765 55.803 0.029 0.000 0.896 393 Q CB 0.462 29.210 28.738 0.016 0.000 1.182 393 Q HN 0.588 nan 8.270 nan 0.000 0.385 394 T N 2.589 117.134 114.554 -0.014 0.000 2.867 394 T HA 0.035 4.516 4.350 0.218 0.000 0.297 394 T C 0.602 175.273 174.700 -0.049 0.000 0.989 394 T CA -0.244 61.807 62.100 -0.081 0.000 1.159 394 T CB 0.247 69.029 68.868 -0.143 0.000 0.928 394 T HN 0.714 nan 8.240 nan 0.000 0.538 395 S N 2.934 118.601 115.700 -0.055 0.000 2.569 395 S HA 0.364 4.965 4.470 0.218 0.000 0.274 395 S C 0.650 175.302 174.600 0.088 0.000 1.353 395 S CA -0.718 57.512 58.200 0.049 0.000 1.023 395 S CB 0.332 63.609 63.200 0.129 0.000 0.876 395 S HN 0.936 nan 8.310 nan 0.000 0.540 396 A N 2.597 125.493 122.820 0.125 0.000 2.425 396 A HA 0.574 5.025 4.320 0.218 0.000 0.242 396 A C -2.232 175.475 177.584 0.205 0.000 1.077 396 A CA -1.311 50.807 52.037 0.134 0.000 0.781 396 A CB -0.887 18.173 19.000 0.100 0.000 1.020 396 A HN 0.760 nan 8.150 nan 0.000 0.494 397 P HA 0.373 nan 4.420 nan 0.000 0.277 397 P C -1.002 176.406 177.300 0.180 0.000 1.240 397 P CA -0.223 63.002 63.100 0.208 0.000 0.798 397 P CB 0.685 32.453 31.700 0.113 0.000 0.979 398 Q N 0.481 120.410 119.800 0.215 0.000 2.353 398 Q HA 0.352 4.823 4.340 0.218 0.000 0.268 398 Q C -0.583 175.489 176.000 0.120 0.000 1.045 398 Q CA -0.818 55.065 55.803 0.133 0.000 0.811 398 Q CB 2.506 31.290 28.738 0.075 0.000 1.305 398 Q HN 0.398 nan 8.270 nan 0.000 0.447 399 Q N 2.237 122.085 119.800 0.080 0.000 2.257 399 Q HA 0.575 5.045 4.340 0.218 0.000 0.255 399 Q C -1.710 174.337 176.000 0.078 0.000 0.920 399 Q CA -0.417 55.434 55.803 0.080 0.000 0.927 399 Q CB 1.713 30.481 28.738 0.050 0.000 1.229 399 Q HN 0.497 nan 8.270 nan 0.000 0.433 400 V N 4.656 124.639 119.914 0.115 0.000 2.760 400 V HA 0.466 4.717 4.120 0.218 0.000 0.309 400 V C -1.230 174.950 176.094 0.142 0.000 1.077 400 V CA -0.860 61.506 62.300 0.110 0.000 0.910 400 V CB 2.100 33.991 31.823 0.113 0.000 1.008 400 V HN 0.929 nan 8.190 nan 0.000 0.424 401 R N 5.381 125.939 120.500 0.096 0.000 2.205 401 R HA 0.499 4.970 4.340 0.218 0.000 0.342 401 R C -1.393 174.977 176.300 0.115 0.000 1.058 401 R CA -0.346 55.810 56.100 0.094 0.000 0.904 401 R CB 1.111 31.439 30.300 0.047 0.000 1.089 401 R HN 0.598 nan 8.270 nan 0.000 0.471 402 V N 4.974 125.003 119.914 0.191 0.000 2.356 402 V HA 0.065 4.315 4.120 0.218 0.000 0.258 402 V C 0.619 176.784 176.094 0.119 0.000 1.065 402 V CA -0.012 62.386 62.300 0.163 0.000 0.935 402 V CB 0.972 32.923 31.823 0.214 0.000 1.061 402 V HN 0.711 nan 8.190 nan 0.000 0.484 403 T N 4.032 118.629 114.554 0.072 0.000 2.795 403 T HA 0.283 4.763 4.350 0.218 0.000 0.282 403 T C 0.398 175.125 174.700 0.044 0.000 0.980 403 T CA -0.692 61.439 62.100 0.052 0.000 1.012 403 T CB 0.350 69.239 68.868 0.034 0.000 0.936 403 T HN 0.596 nan 8.240 nan 0.000 0.457 404 N N 4.635 123.360 118.700 0.041 0.000 3.131 404 N HA 0.138 5.009 4.740 0.218 0.000 0.312 404 N C 0.176 175.703 175.510 0.027 0.000 1.433 404 N CA -0.217 52.854 53.050 0.035 0.000 1.141 404 N CB 0.854 39.363 38.487 0.037 0.000 1.431 404 N HN 0.693 nan 8.380 nan 0.000 0.523 405 D N -0.103 120.310 120.400 0.021 0.000 2.431 405 D HA -0.019 4.752 4.640 0.218 0.000 0.235 405 D C 0.477 176.781 176.300 0.007 0.000 0.980 405 D CA 0.468 54.476 54.000 0.013 0.000 0.912 405 D CB 0.474 41.280 40.800 0.011 0.000 1.056 405 D HN 0.226 nan 8.370 nan 0.000 0.494 406 N N 0.060 118.763 118.700 0.006 0.000 2.445 406 N HA 0.018 4.889 4.740 0.218 0.000 0.264 406 N C 0.922 176.425 175.510 -0.012 0.000 1.227 406 N CA 0.100 53.147 53.050 -0.004 0.000 0.963 406 N CB 0.825 39.308 38.487 -0.006 0.000 1.188 406 N HN -0.138 nan 8.380 nan 0.000 0.491 407 Q N -0.213 119.567 119.800 -0.034 0.000 2.167 407 Q HA -0.021 4.450 4.340 0.218 0.000 0.202 407 Q C -0.350 175.586 176.000 -0.107 0.000 0.970 407 Q CA 1.193 56.950 55.803 -0.077 0.000 0.855 407 Q CB 0.125 28.807 28.738 -0.093 0.000 0.911 407 Q HN 0.624 nan 8.270 nan 0.000 0.438 408 E N -0.833 119.338 120.200 -0.048 0.000 2.317 408 E HA 0.510 4.991 4.350 0.218 0.000 0.270 408 E C -1.393 175.231 176.600 0.041 0.000 0.885 408 E CA -0.708 55.693 56.400 0.002 0.000 0.760 408 E CB 1.749 31.444 29.700 -0.010 0.000 1.227 408 E HN 0.144 nan 8.360 nan 0.000 0.434 409 A N 2.584 125.457 122.820 0.088 0.000 2.587 409 A HA 0.020 4.471 4.320 0.218 0.000 0.233 409 A C 0.120 177.704 177.584 0.001 0.000 1.049 409 A CA 0.126 52.192 52.037 0.047 0.000 0.754 409 A CB -0.118 18.916 19.000 0.058 0.000 0.977 409 A HN 0.592 nan 8.150 nan 0.000 0.509 410 L N 1.935 123.154 121.223 -0.006 0.000 2.513 410 L HA 0.122 4.593 4.340 0.218 0.000 0.272 410 L C 1.108 177.945 176.870 -0.054 0.000 1.187 410 L CA -0.069 54.759 54.840 -0.019 0.000 0.895 410 L CB 0.168 42.227 42.059 0.001 0.000 1.147 410 L HN 0.828 nan 8.230 nan 0.000 0.483 411 R N 3.879 124.336 120.500 -0.071 0.000 2.543 411 R HA 0.552 5.023 4.340 0.218 0.000 0.277 411 R C -1.264 174.974 176.300 -0.103 0.000 1.074 411 R CA -0.096 55.936 56.100 -0.113 0.000 1.076 411 R CB 0.614 30.850 30.300 -0.107 0.000 0.993 411 R HN 0.453 nan 8.270 nan 0.000 0.459 412 L N 3.559 124.706 121.223 -0.127 0.000 2.830 412 L HA 0.364 4.835 4.340 0.218 0.000 0.259 412 L C -1.964 174.793 176.870 -0.189 0.000 0.943 412 L CA -0.248 54.506 54.840 -0.144 0.000 0.997 412 L CB 1.767 43.804 42.059 -0.037 0.000 1.427 412 L HN 0.766 nan 8.230 nan 0.000 0.456 413 D N 3.171 123.371 120.400 -0.334 0.000 2.442 413 D HA 0.688 5.459 4.640 0.218 0.000 0.254 413 D C -1.182 174.749 176.300 -0.614 0.000 1.069 413 D CA 0.253 54.100 54.000 -0.255 0.000 1.017 413 D CB 1.447 42.165 40.800 -0.138 0.000 1.172 413 D HN 0.229 nan 8.370 nan 0.000 0.561 414 F N -0.085 119.874 119.950 0.014 0.000 2.574 414 F HA 0.344 4.964 4.527 0.156 0.000 0.313 414 F C 0.240 176.026 175.800 -0.024 0.000 1.130 414 F CA -0.895 57.101 58.000 -0.007 0.000 0.936 414 F CB 1.843 40.826 39.000 -0.028 0.000 1.219 414 F HN -0.254 nan 8.300 nan 0.000 0.445 415 K N 4.491 124.977 120.400 0.142 0.000 2.206 415 K HA 0.708 5.158 4.320 0.218 0.000 0.264 415 K C -1.172 175.494 176.600 0.110 0.000 0.967 415 K CA -0.624 55.721 56.287 0.096 0.000 0.844 415 K CB 2.003 34.542 32.500 0.065 0.000 1.099 415 K HN 0.541 nan 8.250 nan 0.000 0.441 416 L N 2.087 123.361 121.223 0.085 0.000 2.346 416 L HA 0.562 5.033 4.340 0.218 0.000 0.276 416 L C -0.114 176.908 176.870 0.254 0.000 1.006 416 L CA -1.071 53.844 54.840 0.126 0.000 0.817 416 L CB 1.898 43.968 42.059 0.018 0.000 1.272 416 L HN 0.655 nan 8.230 nan 0.000 0.421 417 A N 3.908 126.855 122.820 0.211 0.000 2.304 417 A HA 0.782 5.233 4.320 0.218 0.000 0.301 417 A C -2.490 175.153 177.584 0.100 0.000 1.132 417 A CA -1.560 50.569 52.037 0.152 0.000 0.819 417 A CB 0.330 19.369 19.000 0.066 0.000 1.094 417 A HN 0.399 nan 8.150 nan 0.000 0.492 418 P HA 0.253 nan 4.420 nan 0.000 0.271 418 P C 0.527 177.693 177.300 -0.224 0.000 1.218 418 P CA -0.241 62.615 63.100 -0.405 0.000 0.780 418 P CB 0.389 31.854 31.700 -0.392 0.000 0.901 419 V N 0.000 119.761 119.914 -0.255 0.000 2.409 419 V HA 0.000 4.251 4.120 0.218 0.000 0.244 419 V CA 0.000 62.202 62.300 -0.163 0.000 1.235 419 V CB 0.000 31.708 31.823 -0.191 0.000 1.184 419 V HN 0.000 nan 8.190 nan 0.000 0.556