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 3lji_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLTAYQASSQ ARVDAAXHTL FTAPSPELAR LYEAXRYSVX NGGKRVRPLL DATA SEQUENCE AYAACEALGG KPEQANGAAC AVELIHAYSL VHDDLPAXDD DDLRRGQPTT DATA SEQUENCE HKAFDEACAI LAGDGLQSLA FSALLDPALS DASAEIRLRX VTTLAQAAGP DATA SEQUENCE AGXVGGQAID LGSVGLKLDQ QALEYXHRHK TGALIEASVI LGALASGRAE DATA SEQUENCE KGELKALQTY AQAIGLAFQV QDDILDXXXX XXXXXXXXXX XXXXXXPTYP DATA SEQUENCE ALLGLAAAKE YALELRDQAL HALRPFDAAA EPLRELARYI VE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.620 174.600 0.034 0.000 1.055 2 S CA 0.000 58.227 58.200 0.046 0.000 1.107 2 S CB 0.000 63.222 63.200 0.038 0.000 0.593 3 L N 4.880 126.119 121.223 0.027 0.000 2.567 3 L HA 0.320 4.660 4.340 -0.000 0.000 0.225 3 L C 1.988 178.852 176.870 -0.010 0.000 1.119 3 L CA 1.373 56.198 54.840 -0.025 0.000 0.871 3 L CB -0.381 41.571 42.059 -0.178 0.000 1.036 3 L HN 0.856 nan 8.230 nan 0.000 0.459 4 T N -0.066 114.491 114.554 0.006 0.000 2.624 4 T HA -0.282 4.068 4.350 -0.000 0.000 0.268 4 T C 1.908 176.613 174.700 0.009 0.000 1.041 4 T CA 1.756 63.859 62.100 0.006 0.000 1.159 4 T CB -0.431 68.449 68.868 0.020 0.000 0.863 4 T HN 0.513 nan 8.240 nan 0.000 0.434 5 A N -0.053 122.783 122.820 0.026 0.000 1.898 5 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 5 A C 2.130 179.721 177.584 0.012 0.000 1.181 5 A CA 1.408 53.455 52.037 0.016 0.000 0.620 5 A CB -0.977 18.040 19.000 0.028 0.000 0.819 5 A HN 0.592 nan 8.150 nan 0.000 0.442 6 Y N -0.166 120.104 120.300 -0.049 0.000 2.263 6 Y HA -0.181 4.369 4.550 0.000 0.000 0.292 6 Y C 2.714 178.585 175.900 -0.049 0.000 1.130 6 Y CA 2.017 60.087 58.100 -0.050 0.000 1.179 6 Y CB -0.028 38.404 38.460 -0.046 0.000 0.998 6 Y HN 0.370 nan 8.280 nan 0.000 0.532 7 Q N 0.495 120.320 119.800 0.042 0.000 2.084 7 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 7 Q C 2.314 178.276 176.000 -0.064 0.000 0.978 7 Q CA 1.665 57.456 55.803 -0.021 0.000 0.844 7 Q CB -0.414 28.289 28.738 -0.059 0.000 0.898 7 Q HN 0.564 nan 8.270 nan 0.000 0.426 8 A N 0.681 123.461 122.820 -0.066 0.000 1.877 8 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 8 A C 2.344 179.859 177.584 -0.115 0.000 1.186 8 A CA 2.386 54.382 52.037 -0.070 0.000 0.620 8 A CB -0.839 18.130 19.000 -0.050 0.000 0.822 8 A HN 0.621 nan 8.150 nan 0.000 0.443 9 S N -0.349 115.239 115.700 -0.187 0.000 2.382 9 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 9 S C 2.032 176.443 174.600 -0.315 0.000 1.027 9 S CA 1.618 59.659 58.200 -0.264 0.000 0.991 9 S CB -0.667 62.325 63.200 -0.346 0.000 0.823 9 S HN 0.437 nan 8.310 nan 0.000 0.469 10 S N 1.678 117.186 115.700 -0.320 0.000 2.355 10 S HA -0.123 4.347 4.470 -0.000 0.000 0.222 10 S C 2.081 176.687 174.600 0.010 0.000 1.031 10 S CA 1.245 59.351 58.200 -0.157 0.000 0.993 10 S CB -0.519 62.684 63.200 0.005 0.000 0.859 10 S HN 0.699 nan 8.310 nan 0.000 0.453 11 Q N 0.966 120.757 119.800 -0.015 0.000 2.050 11 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 11 Q C 2.239 178.244 176.000 0.008 0.000 0.980 11 Q CA 1.434 57.246 55.803 0.015 0.000 0.840 11 Q CB -0.349 28.388 28.738 -0.002 0.000 0.898 11 Q HN 0.545 nan 8.270 nan 0.000 0.424 12 A N 0.989 123.787 122.820 -0.036 0.000 1.902 12 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 12 A C 2.107 179.671 177.584 -0.033 0.000 1.181 12 A CA 1.555 53.570 52.037 -0.036 0.000 0.623 12 A CB -0.612 18.349 19.000 -0.065 0.000 0.818 12 A HN 0.393 nan 8.150 nan 0.000 0.443 13 R N -0.837 119.613 120.500 -0.083 0.000 2.066 13 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 13 R C 2.079 178.416 176.300 0.061 0.000 1.131 13 R CA 1.628 57.670 56.100 -0.097 0.000 0.955 13 R CB -0.455 29.622 30.300 -0.371 0.000 0.851 13 R HN 0.318 nan 8.270 nan 0.000 0.432 14 V N 1.259 121.278 119.914 0.175 0.000 2.453 14 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 14 V C 1.057 177.231 176.094 0.134 0.000 1.048 14 V CA 2.102 64.526 62.300 0.206 0.000 1.049 14 V CB -0.193 31.755 31.823 0.208 0.000 0.672 14 V HN 0.355 nan 8.190 nan 0.000 0.457 15 D N 0.521 120.987 120.400 0.109 0.000 2.144 15 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 15 D C 2.193 178.579 176.300 0.144 0.000 0.984 15 D CA 1.609 55.681 54.000 0.121 0.000 0.834 15 D CB -0.340 40.514 40.800 0.090 0.000 0.955 15 D HN 0.536 nan 8.370 nan 0.000 0.465 16 A N 1.092 123.969 122.820 0.096 0.000 1.898 16 A HA 0.174 4.494 4.320 -0.000 0.000 0.216 16 A C 1.595 179.241 177.584 0.104 0.000 1.181 16 A CA 1.265 53.350 52.037 0.081 0.000 0.620 16 A CB -0.734 18.275 19.000 0.014 0.000 0.819 16 A HN 0.262 nan 8.150 nan 0.000 0.442 20 T N 0.944 115.597 114.554 0.166 0.000 2.881 20 T HA -0.067 4.283 4.350 -0.000 0.000 0.270 20 T C 1.797 176.467 174.700 -0.049 0.000 1.068 20 T CA 1.459 63.606 62.100 0.077 0.000 1.131 20 T CB -0.284 68.618 68.868 0.056 0.000 0.871 20 T HN 0.310 nan 8.240 nan 0.000 0.479 21 L N -0.876 120.216 121.223 -0.218 0.000 2.362 21 L HA 0.146 4.486 4.340 -0.000 0.000 0.219 21 L C 1.186 177.807 176.870 -0.415 0.000 1.134 21 L CA 0.811 55.405 54.840 -0.410 0.000 0.807 21 L CB -0.521 41.116 42.059 -0.702 0.000 0.927 21 L HN 0.217 nan 8.230 nan 0.000 0.447 22 F N -1.113 118.891 119.950 0.091 0.000 2.647 22 F HA 0.164 4.691 4.527 0.001 0.000 0.300 22 F C 0.866 176.760 175.800 0.157 0.000 1.106 22 F CA -0.406 57.693 58.000 0.165 0.000 1.313 22 F CB -0.185 38.835 39.000 0.033 0.000 1.007 22 F HN -0.233 nan 8.300 nan 0.000 0.536 23 T N 1.440 116.079 114.554 0.142 0.000 2.744 23 T HA 0.604 4.954 4.350 -0.000 0.000 0.291 23 T C 0.406 174.888 174.700 -0.363 0.000 0.957 23 T CA -0.509 61.573 62.100 -0.031 0.000 1.002 23 T CB 1.074 69.927 68.868 -0.023 0.000 0.919 23 T HN 0.206 nan 8.240 nan 0.000 0.468 24 A N 5.418 127.896 122.820 -0.571 0.000 2.477 24 A HA 0.411 4.731 4.320 -0.000 0.000 0.246 24 A C -0.755 176.519 177.584 -0.517 0.000 1.078 24 A CA -1.153 50.255 52.037 -1.050 0.000 0.770 24 A CB 0.016 18.665 19.000 -0.585 0.000 1.011 24 A HN 0.600 nan 8.150 nan 0.000 0.494 25 P HA 0.018 nan 4.420 nan 0.000 0.237 25 P C 0.085 177.308 177.300 -0.129 0.000 1.178 25 P CA 1.174 64.152 63.100 -0.203 0.000 0.766 25 P CB -0.020 31.604 31.700 -0.127 0.000 0.876 26 S N -2.856 112.762 115.700 -0.136 0.000 2.565 26 S HA 0.477 4.947 4.470 -0.000 0.000 0.269 26 S C -2.691 171.875 174.600 -0.057 0.000 1.153 26 S CA -1.231 56.926 58.200 -0.071 0.000 0.835 26 S CB 1.666 64.843 63.200 -0.038 0.000 1.122 26 S HN -0.343 nan 8.310 nan 0.000 0.462 27 P HA -0.025 nan 4.420 nan 0.000 0.218 27 P C 0.873 178.177 177.300 0.008 0.000 1.148 27 P CA 1.286 64.381 63.100 -0.009 0.000 0.822 27 P CB -0.019 31.680 31.700 -0.002 0.000 0.784 28 E N -0.775 119.431 120.200 0.010 0.000 2.209 28 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 28 E C 1.510 178.138 176.600 0.046 0.000 0.993 28 E CA 0.845 57.260 56.400 0.025 0.000 0.819 28 E CB -0.694 29.019 29.700 0.022 0.000 0.745 28 E HN 0.280 nan 8.360 nan 0.000 0.477 29 L N -0.531 120.720 121.223 0.047 0.000 2.607 29 L HA 0.273 4.613 4.340 -0.000 0.000 0.228 29 L C 1.910 178.877 176.870 0.162 0.000 1.123 29 L CA -0.002 54.909 54.840 0.118 0.000 0.890 29 L CB 0.037 42.174 42.059 0.130 0.000 1.103 29 L HN 0.115 nan 8.230 nan 0.000 0.468 30 A N 0.786 123.655 122.820 0.081 0.000 1.908 30 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 30 A C 2.407 180.070 177.584 0.132 0.000 1.181 30 A CA 1.805 53.896 52.037 0.089 0.000 0.627 30 A CB -0.416 18.616 19.000 0.053 0.000 0.818 30 A HN 0.397 nan 8.150 nan 0.000 0.445 31 R N -0.847 119.718 120.500 0.109 0.000 2.081 31 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 31 R C 2.073 178.377 176.300 0.006 0.000 1.131 31 R CA 1.636 57.792 56.100 0.095 0.000 0.960 31 R CB -0.416 29.947 30.300 0.106 0.000 0.856 31 R HN 0.448 nan 8.270 nan 0.000 0.436 32 L N 0.029 121.278 121.223 0.044 0.000 2.017 32 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 32 L C 1.704 178.533 176.870 -0.069 0.000 1.073 32 L CA 1.796 56.615 54.840 -0.034 0.000 0.745 32 L CB -0.669 41.398 42.059 0.013 0.000 0.894 32 L HN 0.179 nan 8.230 nan 0.000 0.432 33 Y N 0.175 120.460 120.300 -0.025 0.000 2.242 33 Y HA -0.204 4.346 4.550 -0.000 0.000 0.291 33 Y C 2.724 178.606 175.900 -0.030 0.000 1.137 33 Y CA 1.749 59.864 58.100 0.024 0.000 1.181 33 Y CB -0.425 38.077 38.460 0.069 0.000 0.989 33 Y HN 0.415 nan 8.280 nan 0.000 0.527 34 E N 0.610 120.859 120.200 0.082 0.000 2.077 34 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 34 E C 1.288 177.782 176.600 -0.177 0.000 0.989 34 E CA 0.539 56.956 56.400 0.028 0.000 0.800 34 E CB -0.122 29.661 29.700 0.139 0.000 0.746 34 E HN 0.334 nan 8.360 nan 0.000 0.452 38 Y N 2.385 122.555 120.300 -0.217 0.000 2.207 38 Y HA -0.094 4.455 4.550 -0.001 0.000 0.287 38 Y C 1.971 177.819 175.900 -0.088 0.000 1.156 38 Y CA 2.295 60.359 58.100 -0.061 0.000 1.182 38 Y CB 0.130 38.678 38.460 0.146 0.000 0.979 38 Y HN -0.031 nan 8.280 nan 0.000 0.521 39 S N -1.050 114.620 115.700 -0.049 0.000 2.461 39 S HA 0.034 4.504 4.470 -0.000 0.000 0.228 39 S C 0.669 175.173 174.600 -0.159 0.000 1.005 39 S CA 0.540 58.688 58.200 -0.088 0.000 0.942 39 S CB -0.103 63.071 63.200 -0.043 0.000 0.776 39 S HN 0.083 nan 8.310 nan 0.000 0.514 43 G N -0.555 108.209 108.800 -0.061 0.000 2.141 43 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.242 43 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.242 43 G C 0.538 175.428 174.900 -0.016 0.000 0.982 43 G CA 0.324 45.406 45.100 -0.030 0.000 0.662 43 G HN 0.928 nan 8.290 nan 0.000 0.527 44 G N -0.313 108.477 108.800 -0.016 0.000 2.474 44 G HA2 0.375 4.335 3.960 -0.000 0.000 0.233 44 G HA3 0.375 4.335 3.960 -0.000 0.000 0.233 44 G C 0.941 175.847 174.900 0.010 0.000 1.278 44 G CA 0.296 45.399 45.100 0.005 0.000 0.861 44 G HN 0.196 nan 8.290 nan 0.000 0.567 45 K N 0.824 121.231 120.400 0.011 0.000 2.366 45 K HA -0.025 4.295 4.320 -0.000 0.000 0.198 45 K C 0.930 177.528 176.600 -0.004 0.000 1.044 45 K CA 0.079 56.370 56.287 0.006 0.000 0.973 45 K CB 0.005 32.515 32.500 0.016 0.000 0.767 45 K HN 0.548 nan 8.250 nan 0.000 0.475 46 R N -0.246 120.248 120.500 -0.011 0.000 3.423 46 R HA -0.133 4.207 4.340 -0.000 0.000 0.271 46 R C 1.004 177.283 176.300 -0.035 0.000 1.093 46 R CA 0.475 56.566 56.100 -0.015 0.000 0.730 46 R CB -3.073 27.242 30.300 0.025 0.000 1.190 46 R HN 0.147 nan 8.270 nan 0.000 0.437 47 V N 0.215 120.079 119.914 -0.083 0.000 2.515 47 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 47 V C 2.431 178.474 176.094 -0.085 0.000 1.058 47 V CA 2.384 64.642 62.300 -0.070 0.000 1.064 47 V CB -0.081 31.673 31.823 -0.115 0.000 0.675 47 V HN 0.462 nan 8.190 nan 0.000 0.461 48 R N 0.050 120.453 120.500 -0.162 0.000 2.066 48 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 48 R C 0.032 176.255 176.300 -0.129 0.000 1.131 48 R CA 1.885 57.894 56.100 -0.151 0.000 0.955 48 R CB -1.674 28.505 30.300 -0.202 0.000 0.851 48 R HN 0.459 nan 8.270 nan 0.000 0.432 49 P HA -0.202 nan 4.420 nan 0.000 0.216 49 P C 1.333 178.548 177.300 -0.141 0.000 1.153 49 P CA 1.132 64.093 63.100 -0.231 0.000 0.858 49 P CB 0.008 31.652 31.700 -0.094 0.000 0.789 50 L N -1.203 120.057 121.223 0.061 0.000 2.012 50 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 50 L C 2.203 179.192 176.870 0.199 0.000 1.073 50 L CA 1.682 56.654 54.840 0.221 0.000 0.748 50 L CB -0.736 41.431 42.059 0.180 0.000 0.891 50 L HN -0.083 nan 8.230 nan 0.000 0.431 51 L N -0.506 120.765 121.223 0.080 0.000 2.046 51 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 51 L C 2.815 179.695 176.870 0.016 0.000 1.077 51 L CA 1.196 56.077 54.840 0.068 0.000 0.747 51 L CB -0.790 41.304 42.059 0.058 0.000 0.896 51 L HN 0.368 nan 8.230 nan 0.000 0.432 52 A N -0.697 122.075 122.820 -0.080 0.000 1.877 52 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 52 A C 2.057 179.602 177.584 -0.064 0.000 1.186 52 A CA 1.515 53.470 52.037 -0.138 0.000 0.620 52 A CB -0.848 17.981 19.000 -0.285 0.000 0.822 52 A HN 0.343 nan 8.150 nan 0.000 0.443 53 Y N -0.053 120.280 120.300 0.055 0.000 2.181 53 Y HA -0.086 4.464 4.550 -0.000 0.000 0.288 53 Y C 2.953 178.931 175.900 0.130 0.000 1.146 53 Y CA 0.567 58.715 58.100 0.081 0.000 1.164 53 Y CB -0.986 37.513 38.460 0.066 0.000 0.982 53 Y HN 0.319 nan 8.280 nan 0.000 0.515 54 A N -0.089 122.916 122.820 0.310 0.000 1.930 54 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 54 A C 2.468 180.031 177.584 -0.035 0.000 1.175 54 A CA 1.745 53.841 52.037 0.098 0.000 0.627 54 A CB -1.158 17.803 19.000 -0.065 0.000 0.815 54 A HN 0.386 nan 8.150 nan 0.000 0.443 55 A N -1.184 121.614 122.820 -0.037 0.000 1.898 55 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 55 A C 2.377 179.936 177.584 -0.042 0.000 1.181 55 A CA 1.570 53.550 52.037 -0.094 0.000 0.620 55 A CB -1.374 17.584 19.000 -0.069 0.000 0.819 55 A HN 0.723 nan 8.150 nan 0.000 0.442 56 C N -0.020 119.293 119.300 0.021 0.000 2.432 56 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 56 C C 2.588 177.606 174.990 0.047 0.000 1.249 56 C CA 1.609 60.655 59.018 0.047 0.000 1.725 56 C CB -1.308 26.486 27.740 0.090 0.000 2.028 56 C HN 0.695 nan 8.230 nan 0.000 0.477 57 E N 0.332 120.570 120.200 0.064 0.000 2.150 57 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 57 E C 2.326 178.929 176.600 0.004 0.000 0.985 57 E CA 1.110 57.540 56.400 0.049 0.000 0.814 57 E CB -0.250 29.502 29.700 0.087 0.000 0.752 57 E HN 0.763 nan 8.360 nan 0.000 0.466 58 A N 1.042 123.832 122.820 -0.049 0.000 1.972 58 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 58 A C 1.951 179.552 177.584 0.027 0.000 1.169 58 A CA 0.919 52.902 52.037 -0.090 0.000 0.635 58 A CB -0.262 18.558 19.000 -0.299 0.000 0.810 58 A HN 0.152 nan 8.150 nan 0.000 0.446 59 L N -1.514 119.732 121.223 0.038 0.000 2.653 59 L HA 0.281 4.621 4.340 -0.000 0.000 0.231 59 L C 1.476 178.380 176.870 0.056 0.000 1.153 59 L CA 0.463 55.352 54.840 0.082 0.000 0.933 59 L CB -0.078 42.028 42.059 0.079 0.000 1.175 59 L HN 0.563 nan 8.230 nan 0.000 0.473 60 G N -0.097 108.729 108.800 0.043 0.000 2.175 60 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 60 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 60 G C 0.554 175.473 174.900 0.032 0.000 0.982 60 G CA -0.216 44.905 45.100 0.035 0.000 0.641 60 G HN 0.502 nan 8.290 nan 0.000 0.527 61 G N -0.048 108.774 108.800 0.037 0.000 2.539 61 G HA2 0.505 4.465 3.960 -0.000 0.000 0.258 61 G HA3 0.505 4.465 3.960 -0.000 0.000 0.258 61 G C 0.145 175.069 174.900 0.042 0.000 1.202 61 G CA -0.416 44.707 45.100 0.039 0.000 0.851 61 G HN 0.207 nan 8.290 nan 0.000 0.556 62 K N 1.893 122.314 120.400 0.035 0.000 2.270 62 K HA 0.148 4.468 4.320 -0.000 0.000 0.276 62 K C -1.320 175.307 176.600 0.046 0.000 1.023 62 K CA -1.869 54.434 56.287 0.027 0.000 0.955 62 K CB 2.091 34.599 32.500 0.013 0.000 0.975 62 K HN 0.218 nan 8.250 nan 0.000 0.471 63 P HA -0.205 nan 4.420 nan 0.000 0.216 63 P C 0.867 178.234 177.300 0.112 0.000 1.150 63 P CA 1.334 64.471 63.100 0.061 0.000 0.837 63 P CB 0.267 31.881 31.700 -0.143 0.000 0.786 64 E N 0.983 121.197 120.200 0.023 0.000 2.338 64 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 64 E C 1.754 178.414 176.600 0.100 0.000 1.007 64 E CA 0.852 57.289 56.400 0.062 0.000 0.849 64 E CB -0.874 28.827 29.700 0.002 0.000 0.774 64 E HN 0.360 nan 8.360 nan 0.000 0.506 65 Q N 0.430 120.280 119.800 0.084 0.000 2.234 65 Q HA -0.050 4.290 4.340 -0.000 0.000 0.206 65 Q C 1.708 177.754 176.000 0.076 0.000 0.980 65 Q CA 1.703 57.546 55.803 0.067 0.000 0.869 65 Q CB -0.112 28.658 28.738 0.053 0.000 0.912 65 Q HN 0.448 nan 8.270 nan 0.000 0.436 66 A N -0.036 122.861 122.820 0.128 0.000 2.379 66 A HA 0.062 4.382 4.320 -0.000 0.000 0.236 66 A C 1.026 178.636 177.584 0.044 0.000 1.272 66 A CA -0.155 51.925 52.037 0.071 0.000 0.886 66 A CB -0.246 18.788 19.000 0.056 0.000 0.962 66 A HN 0.338 nan 8.150 nan 0.000 0.504 67 N N 0.468 119.257 118.700 0.149 0.000 2.104 67 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 67 N C 1.906 177.423 175.510 0.012 0.000 1.024 67 N CA 1.138 54.270 53.050 0.137 0.000 0.853 67 N CB -0.152 38.415 38.487 0.134 0.000 1.008 67 N HN 0.504 nan 8.380 nan 0.000 0.424 68 G N 0.793 109.593 108.800 -0.000 0.000 2.446 68 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 68 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 68 G C 1.586 176.447 174.900 -0.066 0.000 1.168 68 G CA 0.969 46.052 45.100 -0.027 0.000 0.771 68 G HN 0.390 nan 8.290 nan 0.000 0.551 69 A N 1.251 124.023 122.820 -0.080 0.000 1.883 69 A HA 0.168 4.487 4.320 -0.000 0.000 0.217 69 A C 2.855 180.338 177.584 -0.170 0.000 1.186 69 A CA 2.647 54.614 52.037 -0.116 0.000 0.624 69 A CB -0.965 17.968 19.000 -0.111 0.000 0.822 69 A HN 0.888 nan 8.150 nan 0.000 0.444 70 A N -1.012 121.655 122.820 -0.256 0.000 1.877 70 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 70 A C 2.345 179.830 177.584 -0.165 0.000 1.186 70 A CA 1.752 53.586 52.037 -0.338 0.000 0.620 70 A CB -1.339 17.228 19.000 -0.721 0.000 0.822 70 A HN 0.630 nan 8.150 nan 0.000 0.443 71 C N -1.015 118.227 119.300 -0.096 0.000 2.429 71 C HA 0.054 4.514 4.460 -0.000 0.000 0.277 71 C C 3.328 178.281 174.990 -0.062 0.000 1.262 71 C CA 0.754 59.745 59.018 -0.045 0.000 1.733 71 C CB -1.415 26.305 27.740 -0.033 0.000 2.010 71 C HN 0.704 nan 8.230 nan 0.000 0.483 72 A N 1.149 123.910 122.820 -0.097 0.000 1.877 72 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 72 A C 2.335 179.847 177.584 -0.119 0.000 1.186 72 A CA 2.566 54.522 52.037 -0.134 0.000 0.620 72 A CB -0.982 17.912 19.000 -0.177 0.000 0.822 72 A HN 0.661 nan 8.150 nan 0.000 0.443 73 V N -1.960 117.888 119.914 -0.112 0.000 2.515 73 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 73 V C 2.174 178.247 176.094 -0.036 0.000 1.058 73 V CA 2.620 64.868 62.300 -0.088 0.000 1.064 73 V CB -0.913 30.846 31.823 -0.107 0.000 0.675 73 V HN 0.500 nan 8.190 nan 0.000 0.461 74 E N 0.947 121.131 120.200 -0.026 0.000 2.106 74 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 74 E C 1.947 178.593 176.600 0.077 0.000 0.984 74 E CA 1.644 58.066 56.400 0.038 0.000 0.806 74 E CB -0.525 29.195 29.700 0.034 0.000 0.750 74 E HN 0.703 nan 8.360 nan 0.000 0.458 75 L N 0.025 121.279 121.223 0.051 0.000 2.056 75 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 75 L C 2.212 179.141 176.870 0.099 0.000 1.078 75 L CA 0.480 55.367 54.840 0.078 0.000 0.749 75 L CB -0.393 41.693 42.059 0.044 0.000 0.901 75 L HN 0.223 nan 8.230 nan 0.000 0.433 76 I N -0.326 120.289 120.570 0.074 0.000 2.179 76 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 76 I C 2.580 178.704 176.117 0.011 0.000 1.088 76 I CA 1.712 63.100 61.300 0.146 0.000 1.357 76 I CB -1.236 36.797 38.000 0.054 0.000 1.051 76 I HN 0.354 nan 8.210 nan 0.000 0.409 77 H N 1.521 120.537 119.070 -0.089 0.000 2.319 77 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 77 H C 2.155 177.400 175.328 -0.138 0.000 1.092 77 H CA 2.203 58.170 56.048 -0.135 0.000 1.302 77 H CB 0.002 29.700 29.762 -0.106 0.000 1.373 77 H HN 0.264 nan 8.280 nan 0.000 0.497 78 A N 0.092 122.818 122.820 -0.156 0.000 1.902 78 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 78 A C 2.357 179.846 177.584 -0.158 0.000 1.181 78 A CA 1.570 53.496 52.037 -0.184 0.000 0.623 78 A CB -1.323 17.651 19.000 -0.045 0.000 0.818 78 A HN 0.767 nan 8.150 nan 0.000 0.443 79 Y N 1.830 122.033 120.300 -0.162 0.000 2.181 79 Y HA -0.184 4.365 4.550 -0.000 0.000 0.288 79 Y C 2.524 178.265 175.900 -0.264 0.000 1.146 79 Y CA 1.637 59.601 58.100 -0.228 0.000 1.164 79 Y CB -1.045 37.282 38.460 -0.221 0.000 0.982 79 Y HN 0.349 nan 8.280 nan 0.000 0.515 80 S N 0.742 115.866 115.700 -0.959 0.000 2.382 80 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 80 S C 1.918 176.300 174.600 -0.364 0.000 1.027 80 S CA 1.551 59.263 58.200 -0.813 0.000 0.991 80 S CB -1.121 61.697 63.200 -0.636 0.000 0.823 80 S HN 0.578 nan 8.310 nan 0.000 0.469 81 L N 0.927 121.949 121.223 -0.336 0.000 2.072 81 L HA 0.004 4.344 4.340 -0.000 0.000 0.205 81 L C 2.741 179.573 176.870 -0.063 0.000 1.079 81 L CA 0.772 55.491 54.840 -0.202 0.000 0.752 81 L CB -0.764 41.137 42.059 -0.264 0.000 0.906 81 L HN 0.225 nan 8.230 nan 0.000 0.436 82 V N -0.361 119.527 119.914 -0.042 0.000 2.287 82 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 82 V C 2.336 178.558 176.094 0.214 0.000 1.053 82 V CA 1.996 64.351 62.300 0.092 0.000 1.027 82 V CB -0.822 31.055 31.823 0.090 0.000 0.646 82 V HN 0.501 nan 8.190 nan 0.000 0.447 83 H N -0.878 118.214 119.070 0.037 0.000 2.395 83 H HA -0.129 4.426 4.556 -0.000 0.000 0.299 83 H C 2.238 177.564 175.328 -0.004 0.000 1.070 83 H CA 0.981 57.052 56.048 0.038 0.000 1.356 83 H CB 0.090 29.907 29.762 0.091 0.000 1.401 83 H HN 0.397 nan 8.280 nan 0.000 0.524 84 D N 0.719 121.176 120.400 0.096 0.000 2.158 84 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 84 D C 1.514 177.840 176.300 0.043 0.000 0.995 84 D CA 1.090 55.112 54.000 0.037 0.000 0.846 84 D CB -0.305 40.492 40.800 -0.006 0.000 0.941 84 D HN 0.387 nan 8.370 nan 0.000 0.456 85 D N 0.050 120.495 120.400 0.075 0.000 2.312 85 D HA -0.016 4.624 4.640 -0.000 0.000 0.211 85 D C 0.869 177.206 176.300 0.061 0.000 0.964 85 D CA 0.050 54.125 54.000 0.125 0.000 0.877 85 D CB 0.073 41.004 40.800 0.219 0.000 0.924 85 D HN 0.251 nan 8.370 nan 0.000 0.515 86 L N 1.098 122.268 121.223 -0.088 0.000 2.499 86 L HA -0.036 4.304 4.340 -0.000 0.000 0.281 86 L C -1.023 175.686 176.870 -0.269 0.000 1.234 86 L CA -1.006 53.620 54.840 -0.358 0.000 0.839 86 L CB 0.142 42.073 42.059 -0.214 0.000 1.104 86 L HN -0.164 nan 8.230 nan 0.000 0.500 87 P HA -0.155 nan 4.420 nan 0.000 0.216 87 P C 0.181 177.430 177.300 -0.085 0.000 1.150 87 P CA 1.211 64.227 63.100 -0.140 0.000 0.843 87 P CB 0.163 31.793 31.700 -0.117 0.000 0.787 91 D N 1.377 121.787 120.400 0.016 0.000 2.990 91 D HA -0.134 4.506 4.640 -0.000 0.000 0.245 91 D C -1.487 174.865 176.300 0.087 0.000 1.120 91 D CA 0.760 54.781 54.000 0.034 0.000 0.838 91 D CB -0.828 39.983 40.800 0.018 0.000 1.000 91 D HN 0.313 nan 8.370 nan 0.000 0.420 92 D N 1.331 121.818 120.400 0.144 0.000 2.256 92 D HA 0.181 4.821 4.640 -0.000 0.000 0.240 92 D C 0.780 177.182 176.300 0.170 0.000 1.062 92 D CA -0.556 53.524 54.000 0.134 0.000 0.832 92 D CB 1.338 42.199 40.800 0.102 0.000 1.135 92 D HN 0.104 nan 8.370 nan 0.000 0.484 93 D N 1.095 121.548 120.400 0.089 0.000 2.323 93 D HA 0.093 4.733 4.640 -0.000 0.000 0.209 93 D C 0.398 176.687 176.300 -0.017 0.000 0.973 93 D CA 0.692 54.701 54.000 0.015 0.000 0.874 93 D CB 0.853 41.665 40.800 0.020 0.000 0.930 93 D HN 0.318 nan 8.370 nan 0.000 0.521 94 L N -0.431 120.802 121.223 0.017 0.000 2.393 94 L HA 0.496 4.836 4.340 -0.000 0.000 0.260 94 L C -0.345 176.540 176.870 0.025 0.000 1.002 94 L CA -0.903 53.946 54.840 0.016 0.000 0.818 94 L CB 3.107 45.175 42.059 0.014 0.000 1.369 94 L HN -0.350 nan 8.230 nan 0.000 0.412 95 R N 1.596 122.108 120.500 0.018 0.000 2.510 95 R HA 0.471 4.811 4.340 -0.000 0.000 0.294 95 R C -0.175 176.122 176.300 -0.005 0.000 1.056 95 R CA -0.558 55.547 56.100 0.009 0.000 0.918 95 R CB 1.045 31.348 30.300 0.005 0.000 1.187 95 R HN 0.589 nan 8.270 nan 0.000 0.437 96 R N 2.651 123.150 120.500 -0.002 0.000 3.954 96 R HA -0.177 4.163 4.340 -0.000 0.000 0.422 96 R C 0.723 177.019 176.300 -0.006 0.000 1.091 96 R CA 1.861 57.956 56.100 -0.008 0.000 1.168 96 R CB -1.737 28.545 30.300 -0.029 0.000 1.752 96 R HN 1.225 nan 8.270 nan 0.000 0.547 97 G N -1.557 107.244 108.800 0.001 0.000 2.234 97 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.235 97 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.235 97 G C -0.110 174.795 174.900 0.008 0.000 0.997 97 G CA 0.551 45.654 45.100 0.005 0.000 0.623 97 G HN 0.772 nan 8.290 nan 0.000 0.514 98 Q N 0.564 120.369 119.800 0.008 0.000 2.215 98 Q HA 0.726 5.066 4.340 -0.000 0.000 0.256 98 Q C -2.918 173.116 176.000 0.057 0.000 0.972 98 Q CA -2.301 53.521 55.803 0.032 0.000 0.889 98 Q CB 1.721 30.477 28.738 0.029 0.000 1.281 98 Q HN 0.165 nan 8.270 nan 0.000 0.456 99 P HA -0.053 nan 4.420 nan 0.000 0.266 99 P C -0.481 176.904 177.300 0.140 0.000 1.195 99 P CA 0.280 63.417 63.100 0.061 0.000 0.768 99 P CB 0.515 32.223 31.700 0.014 0.000 0.838 100 T N -0.636 113.934 114.554 0.027 0.000 2.748 100 T HA 0.054 4.404 4.350 -0.000 0.000 0.304 100 T C 1.307 176.068 174.700 0.103 0.000 1.041 100 T CA -0.106 62.028 62.100 0.056 0.000 1.033 100 T CB -0.204 68.639 68.868 -0.042 0.000 0.995 100 T HN 0.266 nan 8.240 nan 0.000 0.536 101 T N 0.913 115.608 114.554 0.235 0.000 2.788 101 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 101 T C 1.782 176.613 174.700 0.217 0.000 1.044 101 T CA 1.749 64.036 62.100 0.313 0.000 1.139 101 T CB -0.618 68.423 68.868 0.289 0.000 0.867 101 T HN 0.913 nan 8.240 nan 0.000 0.454 102 H N 0.523 119.687 119.070 0.156 0.000 2.495 102 H HA 0.174 4.730 4.556 0.001 0.000 0.287 102 H C 1.678 177.054 175.328 0.080 0.000 1.033 102 H CA 0.695 56.812 56.048 0.115 0.000 1.307 102 H CB -0.061 29.748 29.762 0.079 0.000 1.401 102 H HN 0.162 nan 8.280 nan 0.000 0.555 103 K N 1.101 121.246 120.400 -0.424 0.000 2.137 103 K HA 0.194 4.514 4.320 -0.000 0.000 0.202 103 K C 2.358 178.848 176.600 -0.184 0.000 1.052 103 K CA 1.041 57.172 56.287 -0.259 0.000 0.961 103 K CB -0.251 32.072 32.500 -0.295 0.000 0.741 103 K HN 0.363 nan 8.250 nan 0.000 0.452 104 A N -0.128 122.561 122.820 -0.218 0.000 2.014 104 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 104 A C 1.418 178.589 177.584 -0.689 0.000 1.163 104 A CA 1.019 52.769 52.037 -0.479 0.000 0.652 104 A CB -0.162 18.373 19.000 -0.776 0.000 0.808 104 A HN 0.131 nan 8.150 nan 0.000 0.449 105 F N -0.530 119.310 119.950 -0.183 0.000 2.276 105 F HA 0.384 4.912 4.527 0.001 0.000 0.213 105 F C 0.239 176.011 175.800 -0.047 0.000 1.098 105 F CA 0.339 58.271 58.000 -0.113 0.000 1.162 105 F CB -0.057 38.883 39.000 -0.101 0.000 1.511 105 F HN 0.309 nan 8.300 nan 0.000 0.540 106 D N -2.092 118.440 120.400 0.221 0.000 2.692 106 D HA 0.187 4.827 4.640 -0.000 0.000 0.290 106 D C -0.125 176.279 176.300 0.173 0.000 1.281 106 D CA -0.600 53.488 54.000 0.147 0.000 0.804 106 D CB 0.772 41.631 40.800 0.098 0.000 1.331 106 D HN 0.163 nan 8.370 nan 0.000 0.432 107 E N -0.334 119.952 120.200 0.142 0.000 2.051 107 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 107 E C 2.005 178.643 176.600 0.063 0.000 0.991 107 E CA 1.413 57.875 56.400 0.104 0.000 0.799 107 E CB -0.213 29.506 29.700 0.032 0.000 0.748 107 E HN 0.496 nan 8.360 nan 0.000 0.449 108 A N 0.746 123.596 122.820 0.049 0.000 1.908 108 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 108 A C 2.392 180.000 177.584 0.039 0.000 1.181 108 A CA 1.433 53.489 52.037 0.031 0.000 0.627 108 A CB -1.058 17.958 19.000 0.027 0.000 0.818 108 A HN 0.484 nan 8.150 nan 0.000 0.445 109 C N -0.890 118.444 119.300 0.057 0.000 2.440 109 C HA 0.182 4.642 4.460 -0.000 0.000 0.278 109 C C 3.143 178.143 174.990 0.016 0.000 1.295 109 C CA 1.041 60.075 59.018 0.027 0.000 1.738 109 C CB -1.285 26.484 27.740 0.049 0.000 1.987 109 C HN 0.660 nan 8.230 nan 0.000 0.492 110 A N 0.224 123.092 122.820 0.081 0.000 1.929 110 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 110 A C 2.029 179.709 177.584 0.161 0.000 1.176 110 A CA 1.650 53.760 52.037 0.122 0.000 0.628 110 A CB -0.619 18.511 19.000 0.216 0.000 0.816 110 A HN 0.625 nan 8.150 nan 0.000 0.444 111 I N -0.246 120.387 120.570 0.105 0.000 2.179 111 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 111 I C 2.376 178.611 176.117 0.196 0.000 1.088 111 I CA 1.262 62.616 61.300 0.090 0.000 1.357 111 I CB -0.305 37.664 38.000 -0.052 0.000 1.051 111 I HN 0.284 nan 8.210 nan 0.000 0.409 112 L N 0.215 121.487 121.223 0.081 0.000 2.093 112 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 112 L C 2.838 179.713 176.870 0.009 0.000 1.085 112 L CA 1.170 56.032 54.840 0.037 0.000 0.755 112 L CB -0.751 41.309 42.059 0.002 0.000 0.904 112 L HN 0.244 nan 8.230 nan 0.000 0.435 113 A N 0.492 123.308 122.820 -0.007 0.000 1.883 113 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 113 A C 2.409 179.973 177.584 -0.034 0.000 1.186 113 A CA 1.898 53.899 52.037 -0.060 0.000 0.624 113 A CB -1.306 17.636 19.000 -0.096 0.000 0.822 113 A HN 0.441 nan 8.150 nan 0.000 0.444 114 G N -0.373 108.443 108.800 0.026 0.000 2.418 114 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 114 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 114 G C 1.157 175.903 174.900 -0.257 0.000 1.158 114 G CA 1.207 46.222 45.100 -0.141 0.000 0.771 114 G HN 0.454 nan 8.290 nan 0.000 0.545 115 D N 0.663 121.017 120.400 -0.077 0.000 2.117 115 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 115 D C 2.650 178.854 176.300 -0.160 0.000 0.987 115 D CA 1.341 55.264 54.000 -0.130 0.000 0.829 115 D CB -0.694 40.105 40.800 -0.002 0.000 0.961 115 D HN 0.323 nan 8.370 nan 0.000 0.460 116 G N 0.429 109.161 108.800 -0.114 0.000 2.403 116 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 116 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 116 G C 1.807 176.641 174.900 -0.109 0.000 1.154 116 G CA 0.086 45.116 45.100 -0.117 0.000 0.784 116 G HN 0.234 nan 8.290 nan 0.000 0.538 117 L N 0.002 121.168 121.223 -0.096 0.000 2.083 117 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 117 L C 2.962 179.795 176.870 -0.062 0.000 1.083 117 L CA 1.601 56.424 54.840 -0.029 0.000 0.752 117 L CB -0.353 41.733 42.059 0.043 0.000 0.899 117 L HN 0.334 nan 8.230 nan 0.000 0.433 118 Q N -0.270 119.393 119.800 -0.228 0.000 2.050 118 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 118 Q C 2.265 178.286 176.000 0.035 0.000 0.980 118 Q CA 2.146 57.820 55.803 -0.214 0.000 0.840 118 Q CB 0.053 28.443 28.738 -0.581 0.000 0.898 118 Q HN 0.421 nan 8.270 nan 0.000 0.424 119 S N 0.895 116.604 115.700 0.015 0.000 2.356 119 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 119 S C 1.888 176.546 174.600 0.097 0.000 1.032 119 S CA 1.143 59.402 58.200 0.098 0.000 1.005 119 S CB -0.310 62.895 63.200 0.009 0.000 0.867 119 S HN 0.382 nan 8.310 nan 0.000 0.449 120 L N 1.065 122.294 121.223 0.010 0.000 2.131 120 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 120 L C 2.768 179.620 176.870 -0.030 0.000 1.092 120 L CA 1.063 55.890 54.840 -0.022 0.000 0.759 120 L CB -0.743 41.275 42.059 -0.068 0.000 0.903 120 L HN 0.350 nan 8.230 nan 0.000 0.435 121 A N 0.098 122.888 122.820 -0.050 0.000 1.883 121 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 121 A C 1.971 179.425 177.584 -0.216 0.000 1.186 121 A CA 1.643 53.586 52.037 -0.157 0.000 0.624 121 A CB -0.805 18.047 19.000 -0.247 0.000 0.822 121 A HN 0.308 nan 8.150 nan 0.000 0.444 122 F N 0.686 120.621 119.950 -0.025 0.000 2.134 122 F HA -0.129 4.398 4.527 0.000 0.000 0.299 122 F C 2.844 178.629 175.800 -0.024 0.000 1.097 122 F CA 1.588 59.575 58.000 -0.022 0.000 1.264 122 F CB -0.564 38.421 39.000 -0.024 0.000 1.001 122 F HN 0.124 nan 8.300 nan 0.000 0.479 123 S N -0.013 115.765 115.700 0.130 0.000 2.383 123 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 123 S C 2.331 176.941 174.600 0.016 0.000 1.030 123 S CA 1.077 59.312 58.200 0.059 0.000 1.002 123 S CB -0.694 62.524 63.200 0.030 0.000 0.829 123 S HN 0.379 nan 8.310 nan 0.000 0.467 124 A N 1.035 123.844 122.820 -0.018 0.000 1.930 124 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 124 A C 2.056 179.622 177.584 -0.030 0.000 1.175 124 A CA 0.999 53.011 52.037 -0.040 0.000 0.627 124 A CB -0.596 18.362 19.000 -0.070 0.000 0.815 124 A HN 0.402 nan 8.150 nan 0.000 0.443 125 L N -0.039 121.164 121.223 -0.033 0.000 2.131 125 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 125 L C 1.812 178.686 176.870 0.007 0.000 1.092 125 L CA 1.657 56.482 54.840 -0.025 0.000 0.759 125 L CB -0.174 41.865 42.059 -0.034 0.000 0.903 125 L HN 0.570 nan 8.230 nan 0.000 0.435 126 L N -2.924 118.313 121.223 0.024 0.000 2.857 126 L HA 0.319 4.659 4.340 -0.000 0.000 0.249 126 L C 0.013 176.894 176.870 0.018 0.000 1.172 126 L CA -0.112 54.745 54.840 0.028 0.000 0.980 126 L CB -0.894 41.191 42.059 0.044 0.000 1.299 126 L HN 0.043 nan 8.230 nan 0.000 0.535 127 D N 3.184 123.590 120.400 0.010 0.000 2.371 127 D HA 0.164 4.804 4.640 -0.000 0.000 0.256 127 D C -1.642 174.662 176.300 0.007 0.000 1.193 127 D CA -1.507 52.496 54.000 0.005 0.000 0.881 127 D CB 1.996 42.794 40.800 -0.005 0.000 1.143 127 D HN 0.062 nan 8.370 nan 0.000 0.473 128 P HA -0.007 nan 4.420 nan 0.000 0.223 128 P C 0.694 177.999 177.300 0.008 0.000 1.151 128 P CA 0.728 63.833 63.100 0.008 0.000 0.787 128 P CB 0.214 31.918 31.700 0.008 0.000 0.788 129 A N -1.101 121.723 122.820 0.006 0.000 2.206 129 A HA 0.037 4.357 4.320 -0.000 0.000 0.211 129 A C 1.730 179.321 177.584 0.011 0.000 1.158 129 A CA 0.851 52.892 52.037 0.007 0.000 0.761 129 A CB -1.036 17.967 19.000 0.005 0.000 0.801 129 A HN 0.179 nan 8.150 nan 0.000 0.473 130 L N -0.682 120.548 121.223 0.012 0.000 2.858 130 L HA 0.224 4.564 4.340 -0.000 0.000 0.251 130 L C 0.584 177.469 176.870 0.025 0.000 1.149 130 L CA 0.507 55.358 54.840 0.019 0.000 0.955 130 L CB 0.136 42.201 42.059 0.010 0.000 1.289 130 L HN 0.516 nan 8.230 nan 0.000 0.542 131 S N -2.401 113.311 115.700 0.020 0.000 2.631 131 S HA 0.208 4.678 4.470 -0.000 0.000 0.267 131 S C -1.031 173.579 174.600 0.017 0.000 1.096 131 S CA -0.501 57.712 58.200 0.022 0.000 0.911 131 S CB 1.725 64.937 63.200 0.019 0.000 1.175 131 S HN -0.028 nan 8.310 nan 0.000 0.478 132 D N -0.314 120.096 120.400 0.017 0.000 2.825 132 D HA 0.481 5.120 4.640 -0.000 0.000 0.294 132 D C 0.183 176.492 176.300 0.015 0.000 1.651 132 D CA 0.471 54.480 54.000 0.015 0.000 0.847 132 D CB 0.663 41.472 40.800 0.014 0.000 1.389 132 D HN 0.932 nan 8.370 nan 0.000 0.426 133 A N 0.153 122.983 122.820 0.016 0.000 2.386 133 A HA 0.551 4.871 4.320 -0.000 0.000 0.246 133 A C 0.899 178.491 177.584 0.015 0.000 1.089 133 A CA 0.102 52.148 52.037 0.016 0.000 0.790 133 A CB 0.297 19.307 19.000 0.016 0.000 1.042 133 A HN 0.386 nan 8.150 nan 0.000 0.497 134 S N -0.037 115.672 115.700 0.015 0.000 2.600 134 S HA 0.413 4.883 4.470 -0.000 0.000 0.265 134 S C 1.217 175.826 174.600 0.015 0.000 1.325 134 S CA -0.052 58.156 58.200 0.014 0.000 1.002 134 S CB 0.918 64.125 63.200 0.013 0.000 0.921 134 S HN 1.651 nan 8.310 nan 0.000 0.554 135 A N 1.114 123.942 122.820 0.014 0.000 1.898 135 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 135 A C 2.196 179.790 177.584 0.016 0.000 1.181 135 A CA 1.220 53.266 52.037 0.015 0.000 0.620 135 A CB -0.875 18.133 19.000 0.013 0.000 0.819 135 A HN 0.868 nan 8.150 nan 0.000 0.442 136 E N 0.033 120.242 120.200 0.015 0.000 2.106 136 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 136 E C 2.031 178.642 176.600 0.018 0.000 0.984 136 E CA 0.737 57.147 56.400 0.016 0.000 0.806 136 E CB -0.348 29.360 29.700 0.014 0.000 0.750 136 E HN 0.571 nan 8.360 nan 0.000 0.458 137 I N 0.801 121.382 120.570 0.018 0.000 2.142 137 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 137 I C 2.430 178.559 176.117 0.021 0.000 1.078 137 I CA 1.100 62.411 61.300 0.019 0.000 1.343 137 I CB -0.794 37.217 38.000 0.018 0.000 1.046 137 I HN 0.075 nan 8.210 nan 0.000 0.405 138 R N 0.228 120.741 120.500 0.021 0.000 2.105 138 R HA -0.207 4.132 4.340 -0.000 0.000 0.239 138 R C 2.225 178.544 176.300 0.032 0.000 1.135 138 R CA 1.126 57.241 56.100 0.025 0.000 0.967 138 R CB -0.454 29.860 30.300 0.024 0.000 0.861 138 R HN 0.218 nan 8.270 nan 0.000 0.442 139 L N 1.169 122.410 121.223 0.029 0.000 2.042 139 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 139 L C 0.725 177.617 176.870 0.036 0.000 1.076 139 L CA 1.599 56.458 54.840 0.032 0.000 0.749 139 L CB -0.264 41.809 42.059 0.025 0.000 0.893 139 L HN -0.017 nan 8.230 nan 0.000 0.432 143 T N 0.683 115.300 114.554 0.106 0.000 2.684 143 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 143 T C 1.780 176.532 174.700 0.086 0.000 1.036 143 T CA 2.628 64.779 62.100 0.086 0.000 1.148 143 T CB -0.288 68.613 68.868 0.054 0.000 0.863 143 T HN 0.571 nan 8.240 nan 0.000 0.436 144 T N 2.171 116.765 114.554 0.066 0.000 2.708 144 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 144 T C 1.912 176.642 174.700 0.051 0.000 1.037 144 T CA 0.843 62.971 62.100 0.046 0.000 1.146 144 T CB -0.476 68.407 68.868 0.025 0.000 0.865 144 T HN 0.099 nan 8.240 nan 0.000 0.435 145 L N 1.290 122.545 121.223 0.054 0.000 2.017 145 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 145 L C 2.642 179.583 176.870 0.119 0.000 1.073 145 L CA 1.828 56.675 54.840 0.012 0.000 0.745 145 L CB -0.961 41.016 42.059 -0.136 0.000 0.894 145 L HN 0.230 nan 8.230 nan 0.000 0.432 146 A N -1.211 121.782 122.820 0.288 0.000 1.902 146 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 146 A C 2.259 179.950 177.584 0.178 0.000 1.181 146 A CA 1.762 54.008 52.037 0.348 0.000 0.623 146 A CB -0.680 18.481 19.000 0.267 0.000 0.818 146 A HN 0.557 nan 8.150 nan 0.000 0.443 147 Q N -0.187 119.684 119.800 0.118 0.000 2.084 147 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 147 Q C 2.073 178.112 176.000 0.065 0.000 0.978 147 Q CA 2.167 58.018 55.803 0.079 0.000 0.844 147 Q CB -0.598 28.174 28.738 0.057 0.000 0.898 147 Q HN 0.559 nan 8.270 nan 0.000 0.426 148 A N -0.170 122.681 122.820 0.051 0.000 1.930 148 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 148 A C 2.172 179.781 177.584 0.043 0.000 1.175 148 A CA 1.716 53.767 52.037 0.022 0.000 0.627 148 A CB -0.859 18.141 19.000 -0.000 0.000 0.815 148 A HN 0.474 nan 8.150 nan 0.000 0.443 149 A N -0.618 122.251 122.820 0.081 0.000 2.021 149 A HA 0.435 4.755 4.320 -0.000 0.000 0.216 149 A C 1.674 179.346 177.584 0.146 0.000 1.163 149 A CA 1.144 53.251 52.037 0.116 0.000 0.676 149 A CB -0.834 18.265 19.000 0.165 0.000 0.818 149 A HN 0.655 nan 8.150 nan 0.000 0.453 150 G N -0.658 108.226 108.800 0.140 0.000 2.531 150 G HA2 0.374 4.334 3.960 -0.000 0.000 0.253 150 G HA3 0.374 4.334 3.960 -0.000 0.000 0.253 150 G C -1.339 173.629 174.900 0.114 0.000 1.439 150 G CA -0.005 45.176 45.100 0.135 0.000 1.056 150 G HN 0.118 nan 8.290 nan 0.000 0.555 151 P HA 0.071 nan 4.420 nan 0.000 0.233 151 P C 0.967 178.326 177.300 0.098 0.000 1.167 151 P CA 1.263 64.416 63.100 0.089 0.000 0.770 151 P CB 0.368 32.111 31.700 0.071 0.000 0.837 152 A N -0.674 122.212 122.820 0.110 0.000 2.308 152 A HA 0.518 4.838 4.320 -0.000 0.000 0.217 152 A C 1.191 178.893 177.584 0.195 0.000 1.216 152 A CA 0.366 52.491 52.037 0.147 0.000 0.864 152 A CB -0.332 18.737 19.000 0.115 0.000 0.902 152 A HN 0.308 nan 8.150 nan 0.000 0.499 156 G N 0.889 109.737 108.800 0.080 0.000 2.446 156 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 156 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 156 G C 1.552 176.466 174.900 0.022 0.000 1.168 156 G CA 1.588 46.721 45.100 0.054 0.000 0.771 156 G HN 0.746 nan 8.290 nan 0.000 0.551 157 G N 0.177 109.013 108.800 0.060 0.000 2.440 157 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 157 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 157 G C 1.818 176.733 174.900 0.025 0.000 1.154 157 G CA 1.140 46.269 45.100 0.047 0.000 0.767 157 G HN 0.526 nan 8.290 nan 0.000 0.552 158 Q N 0.153 119.972 119.800 0.031 0.000 2.124 158 Q HA 0.004 4.344 4.340 -0.000 0.000 0.202 158 Q C 2.976 178.988 176.000 0.019 0.000 0.977 158 Q CA 1.249 57.066 55.803 0.024 0.000 0.850 158 Q CB -0.244 28.509 28.738 0.025 0.000 0.901 158 Q HN 0.496 nan 8.270 nan 0.000 0.429 159 A N 0.683 123.517 122.820 0.022 0.000 1.929 159 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 159 A C 2.014 179.603 177.584 0.007 0.000 1.176 159 A CA 0.908 52.955 52.037 0.017 0.000 0.628 159 A CB -0.465 18.548 19.000 0.022 0.000 0.816 159 A HN 0.278 nan 8.150 nan 0.000 0.444 160 I N -0.221 120.350 120.570 0.003 0.000 2.226 160 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 160 I C 2.271 178.385 176.117 -0.006 0.000 1.100 160 I CA 1.667 62.969 61.300 0.003 0.000 1.374 160 I CB -0.358 37.649 38.000 0.013 0.000 1.057 160 I HN 0.294 nan 8.210 nan 0.000 0.413 161 D N 1.209 121.603 120.400 -0.010 0.000 2.092 161 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 161 D C 2.248 178.543 176.300 -0.008 0.000 0.994 161 D CA 1.562 55.553 54.000 -0.015 0.000 0.828 161 D CB -0.157 40.641 40.800 -0.004 0.000 0.963 161 D HN 0.225 nan 8.370 nan 0.000 0.450 162 L N -0.305 120.917 121.223 -0.001 0.000 2.079 162 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 162 L C 2.478 179.345 176.870 -0.005 0.000 1.081 162 L CA 1.382 56.221 54.840 -0.001 0.000 0.752 162 L CB -0.629 41.432 42.059 0.002 0.000 0.896 162 L HN 0.166 nan 8.230 nan 0.000 0.433 163 G N -1.710 107.087 108.800 -0.005 0.000 2.650 163 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.214 163 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.214 163 G C 1.508 176.400 174.900 -0.014 0.000 1.136 163 G CA 0.412 45.507 45.100 -0.008 0.000 0.789 163 G HN 0.316 nan 8.290 nan 0.000 0.536 164 S N -0.158 115.532 115.700 -0.016 0.000 2.593 164 S HA 0.142 4.612 4.470 -0.000 0.000 0.217 164 S C 0.847 175.435 174.600 -0.020 0.000 0.966 164 S CA -0.352 57.835 58.200 -0.022 0.000 0.914 164 S CB 0.382 63.563 63.200 -0.031 0.000 0.776 164 S HN 0.097 nan 8.310 nan 0.000 0.523 165 V N 2.055 121.961 119.914 -0.014 0.000 2.485 165 V HA 0.425 4.545 4.120 -0.000 0.000 0.287 165 V C 1.451 177.538 176.094 -0.012 0.000 1.022 165 V CA 0.778 63.071 62.300 -0.011 0.000 1.067 165 V CB -0.042 31.777 31.823 -0.007 0.000 0.967 165 V HN 0.546 nan 8.190 nan 0.000 0.479 166 G N 4.041 112.833 108.800 -0.012 0.000 2.217 166 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.246 166 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.246 166 G C -0.016 174.875 174.900 -0.016 0.000 0.990 166 G CA 0.052 45.144 45.100 -0.012 0.000 0.627 166 G HN 0.545 nan 8.290 nan 0.000 0.522 167 L N 0.008 121.220 121.223 -0.019 0.000 2.352 167 L HA 0.638 4.978 4.340 -0.000 0.000 0.269 167 L C 0.496 177.351 176.870 -0.025 0.000 1.034 167 L CA -0.898 53.928 54.840 -0.023 0.000 0.806 167 L CB 1.618 43.661 42.059 -0.027 0.000 1.244 167 L HN -0.028 nan 8.230 nan 0.000 0.447 168 K N 2.881 123.265 120.400 -0.027 0.000 2.404 168 K HA 0.465 4.785 4.320 -0.000 0.000 0.257 168 K C -1.149 175.430 176.600 -0.036 0.000 1.026 168 K CA -0.467 55.803 56.287 -0.029 0.000 0.951 168 K CB 0.820 33.306 32.500 -0.024 0.000 1.203 168 K HN 0.496 nan 8.250 nan 0.000 0.446 169 L N 4.209 125.406 121.223 -0.044 0.000 2.331 169 L HA 0.158 4.498 4.340 -0.000 0.000 0.278 169 L C 0.599 177.436 176.870 -0.054 0.000 1.106 169 L CA -0.672 54.138 54.840 -0.051 0.000 0.824 169 L CB 0.637 42.658 42.059 -0.064 0.000 1.142 169 L HN 0.696 nan 8.230 nan 0.000 0.443 170 D N 1.207 121.580 120.400 -0.045 0.000 2.451 170 D HA 0.004 4.644 4.640 -0.000 0.000 0.259 170 D C 0.714 176.988 176.300 -0.043 0.000 1.201 170 D CA -0.560 53.415 54.000 -0.041 0.000 1.028 170 D CB 0.635 41.417 40.800 -0.029 0.000 1.095 170 D HN 0.548 nan 8.370 nan 0.000 0.539 171 Q N -0.923 118.859 119.800 -0.031 0.000 2.061 171 Q HA -0.308 4.032 4.340 -0.000 0.000 0.204 171 Q C 2.042 178.075 176.000 0.056 0.000 0.984 171 Q CA 1.845 57.646 55.803 -0.004 0.000 0.846 171 Q CB -0.090 28.660 28.738 0.019 0.000 0.902 171 Q HN 0.654 nan 8.270 nan 0.000 0.421 172 Q N -0.640 119.190 119.800 0.049 0.000 2.096 172 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 172 Q C 1.903 177.959 176.000 0.094 0.000 0.982 172 Q CA 1.631 57.481 55.803 0.078 0.000 0.850 172 Q CB -0.226 28.536 28.738 0.040 0.000 0.901 172 Q HN 0.518 nan 8.270 nan 0.000 0.422 173 A N 0.460 123.302 122.820 0.037 0.000 1.898 173 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 173 A C 1.947 179.562 177.584 0.052 0.000 1.181 173 A CA 1.117 53.172 52.037 0.031 0.000 0.620 173 A CB -0.628 18.356 19.000 -0.026 0.000 0.819 173 A HN 0.464 nan 8.150 nan 0.000 0.442 174 L N 0.219 121.439 121.223 -0.005 0.000 2.046 174 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 174 L C 2.305 179.206 176.870 0.051 0.000 1.077 174 L CA 2.674 57.467 54.840 -0.078 0.000 0.747 174 L CB -0.598 41.347 42.059 -0.190 0.000 0.896 174 L HN 0.621 nan 8.230 nan 0.000 0.432 175 E N -1.488 118.838 120.200 0.210 0.000 2.051 175 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 175 E C 0.855 177.621 176.600 0.276 0.000 0.991 175 E CA 0.514 57.113 56.400 0.331 0.000 0.799 175 E CB -0.310 29.584 29.700 0.323 0.000 0.748 175 E HN 0.474 nan 8.360 nan 0.000 0.449 179 R N 1.108 121.704 120.500 0.160 0.000 2.105 179 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 179 R C 1.552 177.772 176.300 -0.132 0.000 1.135 179 R CA 1.598 57.699 56.100 0.002 0.000 0.967 179 R CB -0.262 30.007 30.300 -0.052 0.000 0.861 179 R HN 0.472 nan 8.270 nan 0.000 0.442 180 H N -0.212 118.775 119.070 -0.138 0.000 2.329 180 H HA 0.053 4.609 4.556 -0.000 0.000 0.306 180 H C 2.078 177.376 175.328 -0.049 0.000 1.062 180 H CA 1.345 57.315 56.048 -0.130 0.000 1.364 180 H CB -0.014 29.616 29.762 -0.220 0.000 1.409 180 H HN 0.035 nan 8.280 nan 0.000 0.519 181 K N 0.045 120.510 120.400 0.109 0.000 2.057 181 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 181 K C 1.424 178.059 176.600 0.059 0.000 1.049 181 K CA 2.065 58.401 56.287 0.082 0.000 0.931 181 K CB 0.152 32.711 32.500 0.098 0.000 0.714 181 K HN 0.531 nan 8.250 nan 0.000 0.440 182 T N -5.124 109.469 114.554 0.065 0.000 2.964 182 T HA 0.181 4.531 4.350 -0.000 0.000 0.250 182 T C 1.902 176.590 174.700 -0.019 0.000 0.982 182 T CA 0.221 62.329 62.100 0.013 0.000 0.959 182 T CB 0.269 69.138 68.868 0.002 0.000 1.141 182 T HN 0.183 nan 8.240 nan 0.000 0.494 183 G N 1.706 110.501 108.800 -0.008 0.000 2.418 183 G HA2 0.062 4.022 3.960 -0.000 0.000 0.217 183 G HA3 0.062 4.022 3.960 -0.000 0.000 0.217 183 G C 1.811 176.672 174.900 -0.064 0.000 1.158 183 G CA 0.909 45.987 45.100 -0.037 0.000 0.771 183 G HN 0.710 nan 8.290 nan 0.000 0.545 184 A N 0.291 123.061 122.820 -0.084 0.000 1.902 184 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 184 A C 2.338 179.889 177.584 -0.055 0.000 1.181 184 A CA 1.700 53.684 52.037 -0.087 0.000 0.623 184 A CB -0.387 18.554 19.000 -0.099 0.000 0.818 184 A HN 0.439 nan 8.150 nan 0.000 0.443 185 L N -0.469 120.725 121.223 -0.050 0.000 2.179 185 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 185 L C 2.115 178.944 176.870 -0.068 0.000 1.096 185 L CA 1.207 56.016 54.840 -0.053 0.000 0.779 185 L CB -0.320 41.711 42.059 -0.048 0.000 0.922 185 L HN 0.412 nan 8.230 nan 0.000 0.443 186 I N -0.468 120.058 120.570 -0.073 0.000 2.179 186 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 186 I C 2.486 178.583 176.117 -0.033 0.000 1.088 186 I CA 1.623 62.884 61.300 -0.065 0.000 1.357 186 I CB -0.277 37.688 38.000 -0.060 0.000 1.051 186 I HN 0.404 nan 8.210 nan 0.000 0.409 187 E N 1.307 121.488 120.200 -0.032 0.000 2.077 187 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 187 E C 2.253 178.846 176.600 -0.012 0.000 0.989 187 E CA 1.413 57.805 56.400 -0.014 0.000 0.800 187 E CB -0.043 29.643 29.700 -0.023 0.000 0.746 187 E HN 0.480 nan 8.360 nan 0.000 0.452 188 A N 0.487 123.291 122.820 -0.027 0.000 1.933 188 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 188 A C 2.358 179.919 177.584 -0.038 0.000 1.175 188 A CA 1.761 53.781 52.037 -0.029 0.000 0.628 188 A CB -0.539 18.440 19.000 -0.035 0.000 0.814 188 A HN 0.294 nan 8.150 nan 0.000 0.444 189 S N -0.379 115.292 115.700 -0.048 0.000 2.353 189 S HA -0.156 4.314 4.470 -0.000 0.000 0.222 189 S C 1.911 176.487 174.600 -0.040 0.000 1.035 189 S CA 1.576 59.739 58.200 -0.062 0.000 1.025 189 S CB -0.573 62.585 63.200 -0.071 0.000 0.902 189 S HN 0.363 nan 8.310 nan 0.000 0.440 190 V N 2.263 122.176 119.914 -0.002 0.000 2.295 190 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 190 V C 2.202 178.296 176.094 -0.000 0.000 1.049 190 V CA 1.288 63.599 62.300 0.017 0.000 1.024 190 V CB -0.623 31.250 31.823 0.084 0.000 0.648 190 V HN 0.402 nan 8.190 nan 0.000 0.447 191 I N -0.647 119.926 120.570 0.004 0.000 2.252 191 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 191 I C 2.336 178.451 176.117 -0.003 0.000 1.102 191 I CA 1.395 62.700 61.300 0.007 0.000 1.385 191 I CB -1.168 36.839 38.000 0.012 0.000 1.064 191 I HN 0.257 nan 8.210 nan 0.000 0.414 192 L N 1.080 122.292 121.223 -0.019 0.000 2.017 192 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 192 L C 2.678 179.530 176.870 -0.029 0.000 1.073 192 L CA 2.142 56.965 54.840 -0.028 0.000 0.745 192 L CB -1.889 40.139 42.059 -0.051 0.000 0.894 192 L HN 0.246 nan 8.230 nan 0.000 0.432 193 G N -1.182 107.593 108.800 -0.042 0.000 2.446 193 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 193 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 193 G C 1.701 176.598 174.900 -0.006 0.000 1.168 193 G CA 1.110 46.190 45.100 -0.033 0.000 0.771 193 G HN 0.534 nan 8.290 nan 0.000 0.551 194 A N 0.626 123.442 122.820 -0.007 0.000 1.883 194 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 194 A C 2.471 180.066 177.584 0.018 0.000 1.186 194 A CA 1.483 53.524 52.037 0.007 0.000 0.624 194 A CB -0.508 18.499 19.000 0.011 0.000 0.822 194 A HN 0.362 nan 8.150 nan 0.000 0.444 195 L N -0.790 120.441 121.223 0.014 0.000 2.079 195 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 195 L C 3.062 179.942 176.870 0.017 0.000 1.081 195 L CA 1.027 55.877 54.840 0.017 0.000 0.752 195 L CB -0.548 41.519 42.059 0.013 0.000 0.896 195 L HN 0.454 nan 8.230 nan 0.000 0.433 196 A N 0.095 122.923 122.820 0.013 0.000 2.024 196 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 196 A C 2.491 180.091 177.584 0.026 0.000 1.164 196 A CA 1.871 53.919 52.037 0.017 0.000 0.643 196 A CB -0.649 18.360 19.000 0.015 0.000 0.806 196 A HN 0.559 nan 8.150 nan 0.000 0.451 197 S N -1.485 114.232 115.700 0.029 0.000 2.442 197 S HA 0.207 4.677 4.470 -0.000 0.000 0.236 197 S C 1.722 176.338 174.600 0.027 0.000 1.007 197 S CA 1.391 59.611 58.200 0.032 0.000 0.965 197 S CB -0.774 62.447 63.200 0.035 0.000 0.773 197 S HN 1.987 nan 8.310 nan 0.000 0.504 198 G N 1.449 110.264 108.800 0.025 0.000 2.184 198 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 198 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 198 G C 0.832 175.745 174.900 0.022 0.000 0.975 198 G CA 0.474 45.587 45.100 0.022 0.000 0.642 198 G HN 0.597 nan 8.290 nan 0.000 0.536 199 R N -0.030 120.486 120.500 0.026 0.000 2.476 199 R HA 0.539 4.879 4.340 -0.000 0.000 0.276 199 R C 1.179 177.499 176.300 0.033 0.000 0.941 199 R CA 0.408 56.524 56.100 0.027 0.000 1.088 199 R CB 0.763 31.081 30.300 0.030 0.000 1.216 199 R HN 0.510 nan 8.270 nan 0.000 0.533 200 A N 2.015 124.856 122.820 0.036 0.000 2.438 200 A HA 0.114 4.434 4.320 -0.000 0.000 0.280 200 A C -0.101 177.505 177.584 0.036 0.000 1.160 200 A CA 0.076 52.139 52.037 0.044 0.000 0.821 200 A CB 0.066 19.092 19.000 0.043 0.000 1.101 200 A HN 0.205 nan 8.150 nan 0.000 0.515 201 E N 1.570 121.792 120.200 0.037 0.000 2.280 201 E HA 0.194 4.544 4.350 -0.000 0.000 0.261 201 E C 0.560 177.177 176.600 0.029 0.000 1.088 201 E CA -0.890 55.524 56.400 0.023 0.000 0.915 201 E CB 0.828 30.532 29.700 0.007 0.000 1.141 201 E HN 0.570 nan 8.360 nan 0.000 0.433 202 K N 0.815 121.227 120.400 0.020 0.000 2.032 202 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 202 K C 1.901 178.517 176.600 0.027 0.000 1.048 202 K CA 1.623 57.924 56.287 0.023 0.000 0.927 202 K CB -0.595 31.915 32.500 0.016 0.000 0.712 202 K HN 0.718 nan 8.250 nan 0.000 0.441 203 G N 1.208 110.015 108.800 0.012 0.000 2.402 203 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 203 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 203 G C 1.341 176.257 174.900 0.026 0.000 1.162 203 G CA 0.640 45.742 45.100 0.004 0.000 0.777 203 G HN 0.390 nan 8.290 nan 0.000 0.539 204 E N 0.080 120.303 120.200 0.037 0.000 2.077 204 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 204 E C 2.538 179.266 176.600 0.213 0.000 0.989 204 E CA 0.576 57.067 56.400 0.152 0.000 0.800 204 E CB -0.203 29.596 29.700 0.165 0.000 0.746 204 E HN 0.369 nan 8.360 nan 0.000 0.452 205 L N 0.843 122.139 121.223 0.121 0.000 2.083 205 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 205 L C 2.491 179.417 176.870 0.093 0.000 1.083 205 L CA 1.018 55.915 54.840 0.094 0.000 0.752 205 L CB -0.267 41.829 42.059 0.062 0.000 0.899 205 L HN 0.023 nan 8.230 nan 0.000 0.433 206 K N 0.598 121.050 120.400 0.086 0.000 2.026 206 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 206 K C 2.081 178.746 176.600 0.109 0.000 1.048 206 K CA 1.592 57.927 56.287 0.080 0.000 0.929 206 K CB -0.359 32.178 32.500 0.060 0.000 0.713 206 K HN 0.199 nan 8.250 nan 0.000 0.439 207 A N 0.652 123.559 122.820 0.145 0.000 1.908 207 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 207 A C 2.218 179.924 177.584 0.204 0.000 1.181 207 A CA 1.669 53.826 52.037 0.200 0.000 0.627 207 A CB -0.740 18.437 19.000 0.296 0.000 0.818 207 A HN 0.341 nan 8.150 nan 0.000 0.445 208 L N -1.097 120.230 121.223 0.173 0.000 2.141 208 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 208 L C 2.865 179.824 176.870 0.149 0.000 1.094 208 L CA 1.351 56.251 54.840 0.100 0.000 0.763 208 L CB -0.498 41.570 42.059 0.014 0.000 0.908 208 L HN 0.497 nan 8.230 nan 0.000 0.437 209 Q N -0.579 119.288 119.800 0.112 0.000 2.050 209 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 209 Q C 2.194 178.244 176.000 0.084 0.000 0.980 209 Q CA 2.191 58.044 55.803 0.083 0.000 0.840 209 Q CB -0.104 28.670 28.738 0.060 0.000 0.898 209 Q HN 0.489 nan 8.270 nan 0.000 0.424 210 T N 0.152 114.769 114.554 0.105 0.000 2.708 210 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 210 T C 1.432 176.189 174.700 0.095 0.000 1.037 210 T CA 1.506 63.662 62.100 0.094 0.000 1.146 210 T CB -0.554 68.383 68.868 0.114 0.000 0.865 210 T HN 0.407 nan 8.240 nan 0.000 0.435 211 Y N 2.284 122.593 120.300 0.015 0.000 2.097 211 Y HA -0.138 4.412 4.550 -0.000 0.000 0.282 211 Y C 2.550 178.438 175.900 -0.021 0.000 1.152 211 Y CA 1.248 59.341 58.100 -0.012 0.000 1.136 211 Y CB -0.793 37.640 38.460 -0.044 0.000 0.975 211 Y HN 0.169 nan 8.280 nan 0.000 0.498 212 A N 0.127 122.934 122.820 -0.021 0.000 1.933 212 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 212 A C 2.083 179.582 177.584 -0.141 0.000 1.175 212 A CA 1.704 53.670 52.037 -0.118 0.000 0.628 212 A CB -0.585 18.441 19.000 0.043 0.000 0.814 212 A HN 0.585 nan 8.150 nan 0.000 0.444 213 Q N -0.601 119.150 119.800 -0.082 0.000 2.172 213 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 213 Q C 2.395 178.331 176.000 -0.106 0.000 0.964 213 Q CA 1.440 57.203 55.803 -0.068 0.000 0.855 213 Q CB -0.634 28.089 28.738 -0.026 0.000 0.918 213 Q HN 0.657 nan 8.270 nan 0.000 0.444 214 A N 1.351 124.081 122.820 -0.150 0.000 1.898 214 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 214 A C 2.093 179.517 177.584 -0.267 0.000 1.181 214 A CA 1.412 53.335 52.037 -0.190 0.000 0.620 214 A CB -0.739 18.162 19.000 -0.166 0.000 0.819 214 A HN 0.468 nan 8.150 nan 0.000 0.442 215 I N -2.274 118.077 120.570 -0.365 0.000 2.394 215 I HA 0.036 4.206 4.170 -0.000 0.000 0.251 215 I C 2.213 178.264 176.117 -0.111 0.000 1.136 215 I CA 1.326 62.415 61.300 -0.352 0.000 1.425 215 I CB -0.962 36.750 38.000 -0.481 0.000 1.079 215 I HN 0.129 nan 8.210 nan 0.000 0.425 216 G N 2.198 110.962 108.800 -0.060 0.000 2.446 216 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 216 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 216 G C 1.709 176.609 174.900 0.001 0.000 1.168 216 G CA 1.069 46.188 45.100 0.031 0.000 0.771 216 G HN 0.413 nan 8.290 nan 0.000 0.551 217 L N 0.490 121.661 121.223 -0.085 0.000 2.072 217 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 217 L C 3.454 180.158 176.870 -0.276 0.000 1.079 217 L CA 0.877 55.625 54.840 -0.153 0.000 0.752 217 L CB -0.489 41.474 42.059 -0.159 0.000 0.906 217 L HN 0.330 nan 8.230 nan 0.000 0.436 218 A N 0.148 122.782 122.820 -0.310 0.000 1.917 218 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 218 A C 2.034 179.440 177.584 -0.297 0.000 1.182 218 A CA 1.657 53.466 52.037 -0.379 0.000 0.633 218 A CB -0.862 17.894 19.000 -0.407 0.000 0.819 218 A HN 0.280 nan 8.150 nan 0.000 0.448 219 F N 0.141 119.962 119.950 -0.214 0.000 2.091 219 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 219 F C 2.836 178.528 175.800 -0.180 0.000 1.103 219 F CA 2.006 59.907 58.000 -0.165 0.000 1.228 219 F CB -0.313 38.611 39.000 -0.126 0.000 0.984 219 F HN 0.226 nan 8.300 nan 0.000 0.477 220 Q N -0.091 119.687 119.800 -0.037 0.000 2.046 220 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 220 Q C 2.638 178.552 176.000 -0.144 0.000 0.975 220 Q CA 1.395 57.098 55.803 -0.166 0.000 0.836 220 Q CB -1.121 27.343 28.738 -0.457 0.000 0.896 220 Q HN 0.294 nan 8.270 nan 0.000 0.428 221 V N 1.233 120.950 119.914 -0.328 0.000 2.332 221 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 221 V C 2.411 178.419 176.094 -0.143 0.000 1.055 221 V CA 2.127 64.197 62.300 -0.383 0.000 1.038 221 V CB -0.559 30.882 31.823 -0.636 0.000 0.651 221 V HN 0.321 nan 8.190 nan 0.000 0.450 222 Q N -0.067 119.642 119.800 -0.151 0.000 2.123 222 Q HA -0.165 4.175 4.340 -0.000 0.000 0.199 222 Q C 1.818 177.797 176.000 -0.034 0.000 0.966 222 Q CA 1.601 57.343 55.803 -0.101 0.000 0.845 222 Q CB -0.337 28.309 28.738 -0.154 0.000 0.907 222 Q HN 0.613 nan 8.270 nan 0.000 0.439 223 D N 0.444 120.843 120.400 -0.001 0.000 2.116 223 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 223 D C 1.246 177.570 176.300 0.042 0.000 0.998 223 D CA 1.548 55.566 54.000 0.030 0.000 0.836 223 D CB -0.264 40.561 40.800 0.041 0.000 0.951 223 D HN 0.332 nan 8.370 nan 0.000 0.449 224 D N -0.082 120.358 120.400 0.068 0.000 2.149 224 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 224 D C 2.255 178.599 176.300 0.073 0.000 0.990 224 D CA 0.393 54.455 54.000 0.103 0.000 0.839 224 D CB -0.254 40.667 40.800 0.202 0.000 0.948 224 D HN 0.303 nan 8.370 nan 0.000 0.460 225 I N 0.264 120.863 120.570 0.048 0.000 2.252 225 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 225 I C 2.266 178.393 176.117 0.016 0.000 1.102 225 I CA 0.674 61.991 61.300 0.028 0.000 1.385 225 I CB -0.116 37.885 38.000 0.002 0.000 1.064 225 I HN -0.031 nan 8.210 nan 0.000 0.414 226 L N -0.110 121.117 121.223 0.007 0.000 2.141 226 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 226 L C 0.779 177.659 176.870 0.015 0.000 1.094 226 L CA 0.652 55.494 54.840 0.004 0.000 0.763 226 L CB -0.664 41.393 42.059 -0.003 0.000 0.908 226 L HN 0.220 nan 8.230 nan 0.000 0.437 249 T N -2.027 112.503 114.554 -0.041 0.000 2.887 249 T HA 0.514 4.864 4.350 -0.000 0.000 0.292 249 T C 0.419 175.081 174.700 -0.062 0.000 1.087 249 T CA -0.560 61.533 62.100 -0.011 0.000 1.009 249 T CB 1.350 70.258 68.868 0.067 0.000 1.203 249 T HN 0.187 nan 8.240 nan 0.000 0.518 250 Y N 0.636 120.996 120.300 0.099 0.000 2.263 250 Y HA 0.132 4.682 4.550 -0.000 0.000 0.292 250 Y C -0.791 175.149 175.900 0.067 0.000 1.130 250 Y CA 1.008 59.168 58.100 0.100 0.000 1.179 250 Y CB -1.690 36.853 38.460 0.138 0.000 0.998 250 Y HN 0.515 nan 8.280 nan 0.000 0.532 251 P HA -0.143 nan 4.420 nan 0.000 0.218 251 P C 1.268 178.609 177.300 0.069 0.000 1.149 251 P CA 2.061 65.228 63.100 0.113 0.000 0.817 251 P CB -0.038 31.715 31.700 0.089 0.000 0.785 252 A N -0.853 121.997 122.820 0.050 0.000 1.897 252 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 252 A C 2.178 179.768 177.584 0.010 0.000 1.181 252 A CA 1.218 53.268 52.037 0.022 0.000 0.620 252 A CB -1.521 17.485 19.000 0.008 0.000 0.821 252 A HN 0.111 nan 8.150 nan 0.000 0.443 253 L N -1.097 120.127 121.223 0.002 0.000 2.131 253 L HA -0.011 4.329 4.340 -0.000 0.000 0.206 253 L C 2.253 179.128 176.870 0.009 0.000 1.087 253 L CA 0.865 55.698 54.840 -0.012 0.000 0.767 253 L CB -0.110 41.917 42.059 -0.054 0.000 0.917 253 L HN 0.349 nan 8.230 nan 0.000 0.441 254 L N -1.579 119.670 121.223 0.042 0.000 2.470 254 L HA 0.346 4.686 4.340 -0.000 0.000 0.219 254 L C 0.695 177.584 176.870 0.032 0.000 1.071 254 L CA 0.262 55.125 54.840 0.037 0.000 0.850 254 L CB 0.108 42.210 42.059 0.072 0.000 1.040 254 L HN 0.286 nan 8.230 nan 0.000 0.475 255 G N -0.329 108.496 108.800 0.042 0.000 2.788 255 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 255 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 255 G C 0.104 175.034 174.900 0.048 0.000 1.147 255 G CA -0.474 44.647 45.100 0.035 0.000 0.755 255 G HN 0.005 nan 8.290 nan 0.000 0.634 256 L N 1.518 122.767 121.223 0.042 0.000 2.013 256 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 256 L C 3.375 180.268 176.870 0.039 0.000 1.073 256 L CA 3.089 57.955 54.840 0.043 0.000 0.753 256 L CB -0.555 41.523 42.059 0.031 0.000 0.890 256 L HN 1.076 nan 8.230 nan 0.000 0.432 257 A N -0.584 122.254 122.820 0.029 0.000 1.883 257 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 257 A C 2.448 180.051 177.584 0.032 0.000 1.186 257 A CA 1.987 54.039 52.037 0.024 0.000 0.624 257 A CB -0.919 18.091 19.000 0.016 0.000 0.822 257 A HN 0.463 nan 8.150 nan 0.000 0.444 258 A N -0.442 122.399 122.820 0.036 0.000 1.930 258 A HA 0.227 4.547 4.320 -0.000 0.000 0.217 258 A C 2.475 180.108 177.584 0.081 0.000 1.175 258 A CA 1.925 53.986 52.037 0.040 0.000 0.627 258 A CB -0.905 18.107 19.000 0.020 0.000 0.815 258 A HN 1.027 nan 8.150 nan 0.000 0.443 259 A N -0.051 122.829 122.820 0.100 0.000 1.898 259 A HA -0.137 4.182 4.320 -0.000 0.000 0.216 259 A C 2.112 179.753 177.584 0.095 0.000 1.181 259 A CA 1.703 53.828 52.037 0.148 0.000 0.620 259 A CB -0.426 18.666 19.000 0.155 0.000 0.819 259 A HN 0.503 nan 8.150 nan 0.000 0.442 260 K N -0.706 119.725 120.400 0.051 0.000 2.032 260 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 260 K C 2.098 178.707 176.600 0.014 0.000 1.048 260 K CA 1.744 58.039 56.287 0.014 0.000 0.927 260 K CB -0.153 32.351 32.500 0.007 0.000 0.712 260 K HN 0.521 nan 8.250 nan 0.000 0.441 261 E N 0.180 120.405 120.200 0.042 0.000 2.085 261 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 261 E C 1.828 178.482 176.600 0.090 0.000 0.994 261 E CA 1.229 57.658 56.400 0.049 0.000 0.801 261 E CB -0.217 29.514 29.700 0.051 0.000 0.743 261 E HN 0.269 nan 8.360 nan 0.000 0.453 262 Y N 0.311 120.581 120.300 -0.050 0.000 2.200 262 Y HA -0.077 4.473 4.550 -0.000 0.000 0.290 262 Y C 1.980 177.812 175.900 -0.114 0.000 1.137 262 Y CA 1.275 59.332 58.100 -0.072 0.000 1.163 262 Y CB -0.892 37.526 38.460 -0.070 0.000 0.988 262 Y HN 0.105 nan 8.280 nan 0.000 0.518 263 A N 0.299 123.027 122.820 -0.153 0.000 1.883 263 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 263 A C 2.384 179.841 177.584 -0.211 0.000 1.186 263 A CA 1.989 53.868 52.037 -0.265 0.000 0.624 263 A CB -1.201 17.684 19.000 -0.192 0.000 0.822 263 A HN 0.511 nan 8.150 nan 0.000 0.444 264 L N -0.954 120.198 121.223 -0.119 0.000 2.083 264 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 264 L C 2.647 179.467 176.870 -0.083 0.000 1.083 264 L CA 1.668 56.453 54.840 -0.091 0.000 0.752 264 L CB -0.521 41.509 42.059 -0.050 0.000 0.899 264 L HN 0.494 nan 8.230 nan 0.000 0.433 265 E N 0.988 121.152 120.200 -0.059 0.000 2.051 265 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 265 E C 2.151 178.693 176.600 -0.096 0.000 0.991 265 E CA 1.482 57.863 56.400 -0.033 0.000 0.799 265 E CB -0.300 29.443 29.700 0.072 0.000 0.748 265 E HN 0.375 nan 8.360 nan 0.000 0.449 266 L N 0.266 121.357 121.223 -0.220 0.000 2.046 266 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 266 L C 2.901 179.652 176.870 -0.199 0.000 1.077 266 L CA 1.595 56.275 54.840 -0.267 0.000 0.747 266 L CB -0.548 41.235 42.059 -0.460 0.000 0.896 266 L HN 0.169 nan 8.230 nan 0.000 0.432 267 R N 0.364 120.748 120.500 -0.193 0.000 2.091 267 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 267 R C 1.727 177.986 176.300 -0.067 0.000 1.136 267 R CA 2.153 58.166 56.100 -0.145 0.000 0.959 267 R CB -0.277 29.940 30.300 -0.139 0.000 0.856 267 R HN 0.322 nan 8.270 nan 0.000 0.437 268 D N 0.462 120.833 120.400 -0.049 0.000 2.144 268 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 268 D C 2.067 178.389 176.300 0.037 0.000 0.978 268 D CA 1.115 55.116 54.000 0.001 0.000 0.833 268 D CB -0.194 40.603 40.800 -0.006 0.000 0.961 268 D HN 0.420 nan 8.370 nan 0.000 0.470 269 Q N 0.336 120.137 119.800 0.002 0.000 2.050 269 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 269 Q C 2.246 178.294 176.000 0.080 0.000 0.980 269 Q CA 1.501 57.324 55.803 0.033 0.000 0.840 269 Q CB -0.143 28.588 28.738 -0.011 0.000 0.898 269 Q HN 0.230 nan 8.270 nan 0.000 0.424 270 A N 0.940 123.773 122.820 0.021 0.000 1.883 270 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 270 A C 2.096 179.825 177.584 0.241 0.000 1.186 270 A CA 1.264 53.350 52.037 0.082 0.000 0.624 270 A CB -0.791 18.130 19.000 -0.131 0.000 0.822 270 A HN 0.294 nan 8.150 nan 0.000 0.444 271 L N -1.763 119.551 121.223 0.152 0.000 2.046 271 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 271 L C 2.644 179.592 176.870 0.130 0.000 1.077 271 L CA 1.905 56.821 54.840 0.127 0.000 0.747 271 L CB -0.717 41.390 42.059 0.079 0.000 0.896 271 L HN 0.623 nan 8.230 nan 0.000 0.432 272 H N -0.030 119.079 119.070 0.064 0.000 2.387 272 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 272 H C 2.153 177.534 175.328 0.088 0.000 1.090 272 H CA 1.439 57.523 56.048 0.060 0.000 1.332 272 H CB 0.104 29.892 29.762 0.043 0.000 1.386 272 H HN 0.306 nan 8.280 nan 0.000 0.516 273 A N 0.221 123.155 122.820 0.191 0.000 2.024 273 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 273 A C 2.038 179.731 177.584 0.182 0.000 1.164 273 A CA 1.390 53.534 52.037 0.178 0.000 0.643 273 A CB -0.534 18.598 19.000 0.221 0.000 0.806 273 A HN 0.496 nan 8.150 nan 0.000 0.451 274 L N -1.408 119.897 121.223 0.137 0.000 2.592 274 L HA 0.106 4.446 4.340 -0.000 0.000 0.227 274 L C 2.208 179.202 176.870 0.207 0.000 1.127 274 L CA -0.138 54.815 54.840 0.187 0.000 0.884 274 L CB -0.243 41.770 42.059 -0.075 0.000 1.065 274 L HN 0.319 nan 8.230 nan 0.000 0.457 275 R N 0.884 121.404 120.500 0.033 0.000 2.105 275 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 275 R C -0.297 175.973 176.300 -0.050 0.000 1.135 275 R CA 1.357 57.423 56.100 -0.056 0.000 0.967 275 R CB -1.298 28.868 30.300 -0.224 0.000 0.861 275 R HN 0.359 nan 8.270 nan 0.000 0.442 276 P HA -0.082 nan 4.420 nan 0.000 0.226 276 P C -0.170 176.943 177.300 -0.311 0.000 1.153 276 P CA 0.926 63.873 63.100 -0.256 0.000 0.777 276 P CB 0.114 31.555 31.700 -0.431 0.000 0.794 277 F N 0.880 120.785 119.950 -0.076 0.000 2.371 277 F HA 0.184 4.711 4.527 0.000 0.000 0.329 277 F C 1.573 177.332 175.800 -0.067 0.000 1.107 277 F CA -0.884 57.072 58.000 -0.073 0.000 1.137 277 F CB 0.226 39.169 39.000 -0.095 0.000 1.214 277 F HN -0.119 nan 8.300 nan 0.000 0.536 278 D N 1.236 121.714 120.400 0.131 0.000 2.430 278 D HA 0.205 4.845 4.640 -0.000 0.000 0.285 278 D C 1.159 177.482 176.300 0.039 0.000 1.210 278 D CA -0.063 53.970 54.000 0.055 0.000 1.080 278 D CB -0.208 40.608 40.800 0.027 0.000 1.134 278 D HN 0.483 nan 8.370 nan 0.000 0.562 279 A N -0.648 122.179 122.820 0.012 0.000 2.070 279 A HA 0.124 4.444 4.320 -0.000 0.000 0.220 279 A C 2.136 179.705 177.584 -0.025 0.000 1.159 279 A CA 1.967 53.998 52.037 -0.009 0.000 0.656 279 A CB -1.173 17.823 19.000 -0.008 0.000 0.800 279 A HN 0.645 nan 8.150 nan 0.000 0.453 280 A N -0.445 122.369 122.820 -0.010 0.000 2.121 280 A HA 0.270 4.590 4.320 -0.000 0.000 0.218 280 A C 2.078 179.611 177.584 -0.084 0.000 1.154 280 A CA 1.453 53.474 52.037 -0.026 0.000 0.679 280 A CB -0.529 18.474 19.000 0.004 0.000 0.795 280 A HN 1.012 nan 8.150 nan 0.000 0.458 281 A N -0.816 121.943 122.820 -0.101 0.000 2.278 281 A HA 0.265 4.585 4.320 -0.000 0.000 0.212 281 A C 1.558 179.009 177.584 -0.222 0.000 1.213 281 A CA 1.004 52.907 52.037 -0.223 0.000 0.840 281 A CB -0.261 18.562 19.000 -0.295 0.000 0.866 281 A HN 0.422 nan 8.150 nan 0.000 0.489 282 E N 1.181 121.285 120.200 -0.159 0.000 2.085 282 E HA -0.127 4.222 4.350 -0.000 0.000 0.194 282 E C -0.824 175.646 176.600 -0.217 0.000 0.994 282 E CA 1.987 58.298 56.400 -0.148 0.000 0.801 282 E CB -0.893 28.748 29.700 -0.099 0.000 0.743 282 E HN 0.425 nan 8.360 nan 0.000 0.453 283 P HA -0.137 nan 4.420 nan 0.000 0.216 283 P C 1.170 178.257 177.300 -0.355 0.000 1.150 283 P CA 1.120 63.905 63.100 -0.524 0.000 0.837 283 P CB -0.033 30.982 31.700 -1.143 0.000 0.786 284 L N -1.197 119.829 121.223 -0.330 0.000 2.083 284 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 284 L C 2.594 179.397 176.870 -0.111 0.000 1.083 284 L CA 1.506 56.180 54.840 -0.277 0.000 0.752 284 L CB -0.559 41.115 42.059 -0.643 0.000 0.899 284 L HN -0.066 nan 8.230 nan 0.000 0.433 285 R N -0.295 120.121 120.500 -0.140 0.000 2.075 285 R HA -0.179 4.161 4.340 -0.000 0.000 0.232 285 R C 2.211 178.506 176.300 -0.008 0.000 1.126 285 R CA 1.216 57.293 56.100 -0.039 0.000 0.963 285 R CB -0.206 30.059 30.300 -0.058 0.000 0.858 285 R HN 0.185 nan 8.270 nan 0.000 0.435 286 E N 1.244 121.415 120.200 -0.048 0.000 2.110 286 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 286 E C 1.812 178.431 176.600 0.032 0.000 0.988 286 E CA 0.786 57.175 56.400 -0.018 0.000 0.804 286 E CB -0.218 29.448 29.700 -0.056 0.000 0.745 286 E HN 0.118 nan 8.360 nan 0.000 0.458 287 L N 0.156 121.392 121.223 0.022 0.000 2.017 287 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 287 L C 2.133 179.049 176.870 0.078 0.000 1.073 287 L CA 2.223 57.111 54.840 0.080 0.000 0.745 287 L CB -1.319 40.801 42.059 0.102 0.000 0.894 287 L HN 0.264 nan 8.230 nan 0.000 0.432 288 A N 0.178 123.036 122.820 0.063 0.000 1.908 288 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 288 A C 2.309 179.854 177.584 -0.065 0.000 1.181 288 A CA 1.659 53.673 52.037 -0.037 0.000 0.627 288 A CB -0.529 18.499 19.000 0.046 0.000 0.818 288 A HN 0.494 nan 8.150 nan 0.000 0.445 289 R N -2.156 118.341 120.500 -0.005 0.000 2.081 289 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 289 R C 2.179 178.471 176.300 -0.012 0.000 1.131 289 R CA 1.615 57.706 56.100 -0.015 0.000 0.960 289 R CB -0.589 29.717 30.300 0.010 0.000 0.856 289 R HN 0.736 nan 8.270 nan 0.000 0.436 290 Y N 1.763 122.010 120.300 -0.088 0.000 2.207 290 Y HA -0.224 4.326 4.550 -0.000 0.000 0.287 290 Y C 1.919 177.745 175.900 -0.124 0.000 1.156 290 Y CA 1.405 59.460 58.100 -0.075 0.000 1.182 290 Y CB -0.291 38.148 38.460 -0.035 0.000 0.979 290 Y HN -0.055 nan 8.280 nan 0.000 0.521 291 I N 0.017 120.411 120.570 -0.294 0.000 2.194 291 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 291 I C 2.069 177.929 176.117 -0.428 0.000 1.093 291 I CA 1.893 62.881 61.300 -0.521 0.000 1.355 291 I CB -0.481 37.099 38.000 -0.701 0.000 1.046 291 I HN 0.345 nan 8.210 nan 0.000 0.413 292 V N -2.873 116.857 119.914 -0.307 0.000 3.647 292 V HA 0.207 4.327 4.120 -0.000 0.000 0.279 292 V C 0.833 176.816 176.094 -0.185 0.000 1.314 292 V CA -0.093 62.072 62.300 -0.225 0.000 1.125 292 V CB -0.740 30.976 31.823 -0.179 0.000 0.907 292 V HN 0.231 nan 8.190 nan 0.000 0.434 293 E N 0.000 120.070 120.200 -0.216 0.000 2.725 293 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 293 E CA 0.000 56.309 56.400 -0.152 0.000 0.976 293 E CB 0.000 29.634 29.700 -0.109 0.000 0.812 293 E HN 0.000 nan 8.360 nan 0.000 0.440