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 1igy_1_C DATA FIRST_RESID 2 DATA SEQUENCE KCAHTVSKSM SMSVGERVTL TcKASENVVT YVSWYQQKPE QSPKLLIYGA DATA SEQUENCE SNRYTGVPDR FTGSGSATDF TLTISSVQAE DLADYHcGQG YSYPYTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.559 176.600 -0.068 0.000 0.988 2 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 2 K CB 0.000 32.470 32.500 -0.051 0.000 1.064 3 C N -0.829 118.424 119.300 -0.078 0.000 2.608 3 C HA 0.299 nan 4.460 nan 0.000 0.325 3 C C -2.701 172.230 174.990 -0.100 0.000 1.147 3 C CA -1.282 57.674 59.018 -0.104 0.000 1.359 3 C CB 1.869 29.526 27.740 -0.140 0.000 1.912 3 C HN -0.530 7.657 8.230 -0.072 0.000 0.466 4 A N 6.887 129.660 122.820 -0.078 0.000 2.381 4 A HA 0.638 nan 4.320 nan 0.000 0.299 4 A C -1.899 175.745 177.584 0.100 0.000 1.049 4 A CA -0.352 51.678 52.037 -0.011 0.000 0.715 4 A CB 2.328 21.326 19.000 -0.004 0.000 1.222 4 A HN 0.167 8.276 8.150 -0.068 0.000 0.428 5 H N 3.780 122.878 119.070 0.046 0.000 2.457 5 H HA 0.350 nan 4.556 nan 0.000 0.335 5 H C -0.454 174.924 175.328 0.083 0.000 1.115 5 H CA -1.677 54.408 56.048 0.062 0.000 1.219 5 H CB 3.048 32.844 29.762 0.056 0.000 1.471 5 H HN 0.877 9.154 8.280 0.151 0.093 0.491 6 T N -1.272 113.393 114.554 0.185 0.000 2.767 6 T HA 0.292 nan 4.350 nan 0.000 0.288 6 T C -0.155 174.628 174.700 0.138 0.000 0.963 6 T CA -1.376 60.833 62.100 0.181 0.000 1.019 6 T CB 0.249 69.251 68.868 0.223 0.000 0.923 6 T HN 0.129 8.460 8.240 0.152 0.000 0.468 7 V N 5.966 125.983 119.914 0.170 0.000 2.655 7 V HA -0.024 nan 4.120 nan 0.000 0.300 7 V C -0.613 175.539 176.094 0.096 0.000 1.044 7 V CA 0.826 63.197 62.300 0.118 0.000 1.095 7 V CB 0.331 32.228 31.823 0.123 0.000 0.952 7 V HN 0.681 8.901 8.190 0.229 0.107 0.485 8 S N 1.606 117.341 115.700 0.058 0.000 3.385 8 S HA -0.252 nan 4.470 nan 0.000 0.613 8 S C -0.617 174.011 174.600 0.047 0.000 0.653 8 S CA 0.429 58.656 58.200 0.044 0.000 1.401 8 S CB 0.411 63.639 63.200 0.047 0.000 1.031 8 S HN -0.086 8.251 8.310 0.046 0.000 0.883 9 K N 0.939 121.353 120.400 0.024 0.000 2.281 9 K HA -0.244 nan 4.320 nan 0.000 0.203 9 K C -0.615 176.005 176.600 0.034 0.000 1.046 9 K CA 1.877 58.176 56.287 0.020 0.000 0.938 9 K CB 0.344 32.841 32.500 -0.005 0.000 0.737 9 K HN 0.361 8.618 8.250 0.012 0.000 0.458 10 S N -5.576 110.145 115.700 0.036 0.000 2.547 10 S HA 0.297 nan 4.470 nan 0.000 0.270 10 S C -1.573 173.056 174.600 0.049 0.000 1.150 10 S CA -0.702 57.526 58.200 0.046 0.000 0.850 10 S CB 2.415 65.634 63.200 0.032 0.000 1.118 10 S HN -0.741 7.552 8.310 0.030 0.036 0.461 11 M N 2.105 121.742 119.600 0.062 0.000 2.224 11 M HA 0.158 nan 4.480 nan 0.000 0.281 11 M C -1.991 174.354 176.300 0.075 0.000 1.025 11 M CA -0.394 54.940 55.300 0.056 0.000 0.954 11 M CB 4.088 36.711 32.600 0.039 0.000 1.639 11 M HN 0.750 8.978 8.290 0.076 0.107 0.461 12 S N 6.957 122.706 115.700 0.081 0.000 2.434 12 S HA 0.405 nan 4.470 nan 0.000 0.318 12 S C -1.386 173.272 174.600 0.096 0.000 1.062 12 S CA -0.017 58.252 58.200 0.116 0.000 1.116 12 S CB 0.239 63.527 63.200 0.147 0.000 0.977 12 S HN 0.428 8.779 8.310 0.069 0.000 0.480 13 M N 5.357 125.006 119.600 0.082 0.000 2.591 13 M HA 0.332 nan 4.480 nan 0.000 0.306 13 M C -1.029 175.297 176.300 0.043 0.000 1.190 13 M CA -1.643 53.687 55.300 0.051 0.000 0.889 13 M CB 4.571 37.186 32.600 0.025 0.000 1.728 13 M HN 0.468 8.813 8.290 0.091 0.000 0.458 14 S N 1.481 117.194 115.700 0.020 0.000 2.654 14 S HA 0.493 nan 4.470 nan 0.000 0.283 14 S C -0.387 174.206 174.600 -0.012 0.000 1.180 14 S CA -0.901 57.298 58.200 -0.001 0.000 1.021 14 S CB 1.097 64.289 63.200 -0.013 0.000 1.018 14 S HN 0.345 9.018 8.310 0.019 -0.351 0.532 15 V N -0.060 119.841 119.914 -0.022 0.000 2.953 15 V HA -0.365 nan 4.120 nan 0.000 0.304 15 V C 1.145 177.219 176.094 -0.033 0.000 1.138 15 V CA 3.149 65.431 62.300 -0.030 0.000 1.266 15 V CB -0.711 31.091 31.823 -0.034 0.000 0.923 15 V HN 0.704 8.879 8.190 -0.026 0.000 0.505 16 G N 5.411 114.186 108.800 -0.042 0.000 2.234 16 G HA2 -0.475 nan 3.960 nan 0.000 0.260 16 G HA3 -0.475 nan 3.960 nan 0.000 0.260 16 G C -0.294 174.583 174.900 -0.038 0.000 0.987 16 G CA -0.052 45.023 45.100 -0.043 0.000 0.625 16 G HN 0.409 8.732 8.290 -0.050 -0.063 0.532 17 E N 1.293 121.474 120.200 -0.032 0.000 2.360 17 E HA -0.145 nan 4.350 nan 0.000 0.269 17 E C -0.618 175.960 176.600 -0.036 0.000 1.022 17 E CA -0.186 56.198 56.400 -0.026 0.000 0.887 17 E CB 0.673 30.365 29.700 -0.014 0.000 0.990 17 E HN -0.429 7.803 8.360 -0.029 0.110 0.426 18 R N 4.771 125.251 120.500 -0.034 0.000 2.248 18 R HA 0.089 nan 4.340 nan 0.000 0.337 18 R C -1.165 175.111 176.300 -0.040 0.000 1.085 18 R CA 0.172 56.247 56.100 -0.041 0.000 0.934 18 R CB 0.150 30.429 30.300 -0.035 0.000 1.034 18 R HN 0.235 8.489 8.270 -0.027 0.000 0.465 19 V N 8.414 128.296 119.914 -0.053 0.000 2.483 19 V HA 0.336 nan 4.120 nan 0.000 0.295 19 V C -2.306 173.738 176.094 -0.084 0.000 1.035 19 V CA -1.531 60.735 62.300 -0.057 0.000 0.896 19 V CB 3.012 34.800 31.823 -0.059 0.000 0.986 19 V HN -0.063 8.090 8.190 -0.062 0.000 0.447 20 T N 7.577 122.088 114.554 -0.071 0.000 2.900 20 T HA 0.684 nan 4.350 nan 0.000 0.295 20 T C -1.570 173.091 174.700 -0.065 0.000 1.044 20 T CA -1.061 60.987 62.100 -0.087 0.000 0.995 20 T CB 1.307 70.143 68.868 -0.053 0.000 1.072 20 T HN 0.205 8.416 8.240 -0.047 0.000 0.473 21 L N 2.935 124.106 121.223 -0.086 0.000 2.493 21 L HA 0.576 nan 4.340 nan 0.000 0.265 21 L C -1.453 175.495 176.870 0.129 0.000 0.954 21 L CA -1.178 53.670 54.840 0.012 0.000 0.844 21 L CB 2.585 44.645 42.059 0.001 0.000 1.302 21 L HN -0.294 7.840 8.230 -0.160 0.000 0.405 22 T N -4.227 110.466 114.554 0.232 0.000 2.937 22 T HA 0.396 nan 4.350 nan 0.000 0.283 22 T C -1.830 173.118 174.700 0.414 0.000 1.012 22 T CA -2.444 59.865 62.100 0.348 0.000 0.997 22 T CB 2.538 71.528 68.868 0.204 0.000 1.136 22 T HN -0.182 8.162 8.240 0.173 0.000 0.551 23 c N 1.514 120.339 118.600 0.375 0.000 2.432 23 c HA 0.578 nan 4.570 nan 0.000 0.334 23 c C -1.835 172.396 174.090 0.236 0.000 1.155 23 c CA -1.243 55.233 56.329 0.244 0.000 1.335 23 c CB 1.426 43.954 42.510 0.030 0.000 1.964 23 c HN 0.220 8.589 8.230 0.395 0.098 0.444 24 K N 6.830 127.339 120.400 0.181 0.000 2.211 24 K HA 0.478 nan 4.320 nan 0.000 0.275 24 K C -1.772 174.901 176.600 0.121 0.000 1.024 24 K CA -1.821 54.546 56.287 0.133 0.000 0.887 24 K CB 2.005 34.566 32.500 0.101 0.000 1.084 24 K HN 0.792 9.154 8.250 0.187 0.000 0.463 25 A N 4.230 127.118 122.820 0.114 0.000 2.320 25 A HA 0.572 nan 4.320 nan 0.000 0.334 25 A C 0.338 177.928 177.584 0.009 0.000 1.147 25 A CA -1.924 50.155 52.037 0.071 0.000 0.820 25 A CB 1.357 20.440 19.000 0.139 0.000 1.218 25 A HN 0.368 8.461 8.150 0.115 0.126 0.482 26 S N 0.854 116.534 115.700 -0.033 0.000 2.382 26 S HA -0.285 nan 4.470 nan 0.000 0.228 26 S C 0.420 174.989 174.600 -0.053 0.000 1.027 26 S CA 2.849 61.018 58.200 -0.052 0.000 0.991 26 S CB 0.320 63.477 63.200 -0.072 0.000 0.823 26 S HN 0.731 9.014 8.310 -0.045 0.000 0.469 27 E N -1.654 118.507 120.200 -0.066 0.000 2.476 27 E HA 0.181 nan 4.350 nan 0.000 0.246 27 E C -1.869 174.669 176.600 -0.104 0.000 0.872 27 E CA -1.801 54.543 56.400 -0.093 0.000 0.867 27 E CB 2.294 31.916 29.700 -0.130 0.000 1.533 27 E HN -0.419 7.904 8.360 -0.062 0.000 0.399 28 N N 0.070 118.678 118.700 -0.154 0.000 2.488 28 N HA -0.042 nan 4.740 nan 0.000 0.274 28 N C -1.016 174.297 175.510 -0.328 0.000 1.111 28 N CA 0.379 53.338 53.050 -0.152 0.000 0.974 28 N CB 0.164 38.574 38.487 -0.127 0.000 1.089 28 N HN -0.036 8.247 8.380 -0.163 0.000 0.465 29 V N 5.917 125.745 119.914 -0.144 0.000 2.991 29 V HA 0.100 nan 4.120 nan 0.000 0.355 29 V C -0.511 175.702 176.094 0.198 0.000 1.384 29 V CA -0.689 61.486 62.300 -0.208 0.000 1.171 29 V CB 0.295 32.107 31.823 -0.018 0.000 1.190 29 V HN 0.030 8.257 8.190 0.061 0.000 0.540 30 V N 2.468 122.487 119.914 0.174 0.000 5.785 30 V HA -0.426 nan 4.120 nan 0.000 0.121 30 V C 0.592 176.877 176.094 0.318 0.000 0.739 30 V CA 1.242 63.675 62.300 0.222 0.000 0.480 30 V CB -3.062 28.845 31.823 0.141 0.000 0.234 30 V HN 0.295 8.782 8.190 0.044 -0.271 0.345 31 T N 2.082 116.925 114.554 0.482 0.000 3.795 31 T HA -0.358 nan 4.350 nan 0.000 0.370 31 T C -0.228 174.742 174.700 0.450 0.000 0.761 31 T CA 1.538 63.912 62.100 0.457 0.000 1.923 31 T CB -1.057 68.041 68.868 0.382 0.000 1.795 31 T HN 0.523 9.139 8.240 0.627 0.000 0.762 32 Y N -2.074 118.203 120.300 -0.038 0.000 2.736 32 Y HA 0.236 nan 4.550 nan 0.000 0.293 32 Y C -1.702 174.062 175.900 -0.227 0.000 1.062 32 Y CA -2.612 55.447 58.100 -0.068 0.000 1.247 32 Y CB 0.129 38.630 38.460 0.067 0.000 1.200 32 Y HN -0.423 7.992 8.280 0.225 0.000 0.552 33 V N -0.298 119.432 119.914 -0.307 0.000 2.732 33 V HA 0.502 nan 4.120 nan 0.000 0.310 33 V C -1.489 174.410 176.094 -0.325 0.000 1.053 33 V CA -2.547 59.487 62.300 -0.443 0.000 0.957 33 V CB 1.919 33.233 31.823 -0.847 0.000 1.018 33 V HN -0.688 7.238 8.190 -0.327 0.068 0.452 34 S N 0.680 116.172 115.700 -0.346 0.000 2.776 34 S HA 0.203 nan 4.470 nan 0.000 0.284 34 S C -0.867 173.409 174.600 -0.540 0.000 1.160 34 S CA -0.729 57.245 58.200 -0.378 0.000 1.051 34 S CB 1.709 64.659 63.200 -0.416 0.000 1.037 34 S HN -0.234 7.875 8.310 -0.335 0.000 0.485 35 W N 3.910 124.997 121.300 -0.355 0.000 2.253 35 W HA 0.022 nan 4.660 nan 0.000 0.322 35 W C -1.070 175.230 176.519 -0.364 0.000 1.342 35 W CA 0.273 57.491 57.345 -0.210 0.000 1.218 35 W CB 0.493 29.897 29.460 -0.094 0.000 1.205 35 W HN 0.013 8.255 8.180 0.102 0.000 0.551 36 Y N 2.021 122.511 120.300 0.317 0.000 2.393 36 Y HA 0.340 nan 4.550 nan 0.000 0.341 36 Y C -1.556 174.420 175.900 0.126 0.000 0.988 36 Y CA -1.492 56.703 58.100 0.158 0.000 1.078 36 Y CB 2.808 41.286 38.460 0.032 0.000 1.203 36 Y HN -0.146 8.448 8.280 0.522 0.000 0.453 37 Q N 2.287 122.156 119.800 0.115 0.000 2.314 37 Q HA 0.362 nan 4.340 nan 0.000 0.259 37 Q C -1.717 174.197 176.000 -0.144 0.000 0.951 37 Q CA -1.390 54.285 55.803 -0.214 0.000 0.909 37 Q CB 2.222 30.857 28.738 -0.171 0.000 1.236 37 Q HN 0.779 9.038 8.270 0.150 0.101 0.444 38 Q N 8.850 128.497 119.800 -0.255 0.000 2.454 38 Q HA 0.287 nan 4.340 nan 0.000 0.255 38 Q C -1.696 174.210 176.000 -0.157 0.000 1.034 38 Q CA -1.659 54.071 55.803 -0.121 0.000 0.736 38 Q CB 2.015 30.750 28.738 -0.005 0.000 1.210 38 Q HN 0.502 8.477 8.270 -0.492 0.000 0.500 39 K N 7.054 127.390 120.400 -0.106 0.000 2.295 39 K HA 0.159 nan 4.320 nan 0.000 0.270 39 K C -2.128 174.450 176.600 -0.037 0.000 1.011 39 K CA -1.463 54.784 56.287 -0.066 0.000 0.953 39 K CB -0.718 31.766 32.500 -0.026 0.000 0.956 39 K HN 0.273 8.475 8.250 -0.080 0.000 0.477 40 P HA -0.186 nan 4.420 nan 0.000 0.267 40 P C -1.077 176.223 177.300 -0.000 0.000 1.195 40 P CA 1.052 64.150 63.100 -0.003 0.000 0.773 40 P CB 0.024 31.731 31.700 0.012 0.000 0.837 41 E N -4.476 115.726 120.200 0.004 0.000 2.735 41 E HA -0.405 nan 4.350 nan 0.000 0.261 41 E C -1.273 175.326 176.600 -0.001 0.000 1.137 41 E CA 1.622 58.024 56.400 0.004 0.000 0.754 41 E CB -1.356 28.350 29.700 0.009 0.000 1.352 41 E HN 0.555 8.919 8.360 0.007 0.000 0.430 42 Q N -4.228 115.567 119.800 -0.007 0.000 2.462 42 Q HA 0.270 nan 4.340 nan 0.000 0.285 42 Q C -1.482 174.507 176.000 -0.018 0.000 1.035 42 Q CA -1.395 54.402 55.803 -0.009 0.000 0.799 42 Q CB 3.284 32.020 28.738 -0.003 0.000 1.452 42 Q HN -0.681 7.527 8.270 -0.010 0.057 0.404 43 S N 0.042 115.730 115.700 -0.019 0.000 2.563 43 S HA 0.080 nan 4.470 nan 0.000 0.284 43 S C -0.885 173.697 174.600 -0.029 0.000 1.331 43 S CA -0.979 57.201 58.200 -0.032 0.000 1.047 43 S CB -0.497 62.687 63.200 -0.027 0.000 0.859 43 S HN 0.158 8.461 8.310 -0.012 0.000 0.514 44 P HA 0.004 nan 4.420 nan 0.000 0.271 44 P C -1.612 175.708 177.300 0.033 0.000 1.233 44 P CA -0.081 63.002 63.100 -0.028 0.000 0.789 44 P CB 0.540 32.155 31.700 -0.141 0.000 0.951 45 K N 0.206 120.676 120.400 0.117 0.000 2.468 45 K HA 0.249 nan 4.320 nan 0.000 0.252 45 K C -1.463 175.306 176.600 0.280 0.000 0.932 45 K CA -1.668 54.721 56.287 0.171 0.000 0.794 45 K CB 3.601 36.174 32.500 0.122 0.000 1.241 45 K HN 0.392 8.616 8.250 0.126 0.101 0.428 46 L N 6.915 128.322 121.223 0.306 0.000 2.530 46 L HA -0.028 nan 4.340 nan 0.000 0.273 46 L C -0.651 176.284 176.870 0.109 0.000 1.141 46 L CA 0.963 55.895 54.840 0.153 0.000 0.905 46 L CB -0.100 41.957 42.059 -0.004 0.000 1.202 46 L HN 0.586 8.982 8.230 0.277 0.000 0.473 47 L N 8.133 129.348 121.223 -0.013 0.000 2.051 47 L HA 0.163 nan 4.340 nan 0.000 0.202 47 L C -0.893 175.980 176.870 0.005 0.000 1.097 47 L CA 1.682 56.516 54.840 -0.011 0.000 0.762 47 L CB 1.311 43.302 42.059 -0.113 0.000 0.913 47 L HN 0.708 8.863 8.230 -0.126 0.000 0.447 48 I N -8.759 111.784 120.570 -0.046 0.000 2.957 48 I HA 0.667 nan 4.170 nan 0.000 0.310 48 I C -2.375 173.699 176.117 -0.071 0.000 1.063 48 I CA -1.979 59.276 61.300 -0.074 0.000 1.033 48 I CB 3.240 41.214 38.000 -0.044 0.000 1.230 48 I HN -0.776 7.411 8.210 -0.037 0.000 0.447 49 Y N -1.323 118.927 120.300 -0.082 0.000 2.581 49 Y HA 0.441 nan 4.550 nan 0.000 0.345 49 Y C -0.930 174.915 175.900 -0.091 0.000 1.036 49 Y CA -2.064 55.943 58.100 -0.156 0.000 1.042 49 Y CB 2.091 40.413 38.460 -0.231 0.000 1.289 49 Y HN -0.202 7.757 8.280 -0.534 0.000 0.471 50 G N 1.688 110.570 108.800 0.137 0.000 2.561 50 G HA2 -0.441 nan 3.960 nan 0.000 0.289 50 G HA3 -0.441 nan 3.960 nan 0.000 0.289 50 G C -0.897 174.056 174.900 0.090 0.000 1.169 50 G CA 0.467 45.625 45.100 0.097 0.000 0.980 50 G HN -0.373 7.941 8.290 0.040 0.000 0.550 51 A N 1.832 124.732 122.820 0.133 0.000 1.831 51 A HA 0.006 nan 4.320 nan 0.000 0.213 51 A C -0.668 177.000 177.584 0.140 0.000 1.223 51 A CA 2.591 54.739 52.037 0.184 0.000 0.604 51 A CB -0.080 19.025 19.000 0.175 0.000 0.878 51 A HN 0.339 8.568 8.150 0.131 0.000 0.450 52 S N -3.394 112.338 115.700 0.053 0.000 3.465 52 S HA -0.082 nan 4.470 nan 0.000 0.179 52 S C -1.343 173.161 174.600 -0.159 0.000 0.922 52 S CA -0.670 57.526 58.200 -0.005 0.000 1.168 52 S CB 1.141 64.348 63.200 0.012 0.000 1.229 52 S HN -0.257 8.079 8.310 0.043 0.000 0.867 53 N N 1.208 119.806 118.700 -0.170 0.000 2.527 53 N HA -0.366 nan 4.740 nan 0.000 0.293 53 N C -0.630 174.607 175.510 -0.455 0.000 1.283 53 N CA 0.751 53.613 53.050 -0.313 0.000 0.702 53 N CB -0.861 37.359 38.487 -0.445 0.000 0.937 53 N HN 0.169 8.499 8.380 -0.083 0.000 0.536 54 R N 0.649 121.030 120.500 -0.198 0.000 2.522 54 R HA -0.060 nan 4.340 nan 0.000 0.284 54 R C 0.081 176.359 176.300 -0.037 0.000 1.032 54 R CA 0.250 56.290 56.100 -0.100 0.000 1.049 54 R CB 0.488 30.791 30.300 0.005 0.000 0.956 54 R HN -0.117 8.082 8.270 -0.119 0.000 0.422 55 Y N 7.017 127.250 120.300 -0.112 0.000 2.457 55 Y HA -0.149 nan 4.550 nan 0.000 0.341 55 Y C -0.208 175.733 175.900 0.069 0.000 1.240 55 Y CA -0.373 57.767 58.100 0.067 0.000 1.437 55 Y CB 1.585 40.131 38.460 0.144 0.000 1.328 55 Y HN -0.285 8.071 8.280 0.127 0.000 0.588 56 T N -0.128 114.237 114.554 -0.316 0.000 2.934 56 T HA -0.074 nan 4.350 nan 0.000 0.306 56 T C 0.408 174.966 174.700 -0.237 0.000 1.042 56 T CA 0.646 62.580 62.100 -0.276 0.000 1.145 56 T CB 0.018 68.692 68.868 -0.323 0.000 0.982 56 T HN 0.031 7.940 8.240 -0.551 0.000 0.544 57 G N 3.356 112.102 108.800 -0.090 0.000 2.165 57 G HA2 -0.274 nan 3.960 nan 0.000 0.226 57 G HA3 -0.274 nan 3.960 nan 0.000 0.226 57 G C -1.590 173.335 174.900 0.043 0.000 1.035 57 G CA 0.130 45.211 45.100 -0.031 0.000 0.744 57 G HN 0.324 8.576 8.290 -0.063 0.000 0.501 58 V N -0.155 119.799 119.914 0.068 0.000 2.577 58 V HA 0.238 nan 4.120 nan 0.000 0.303 58 V C -2.329 173.850 176.094 0.142 0.000 1.042 58 V CA -2.924 59.471 62.300 0.159 0.000 0.872 58 V CB 2.708 34.641 31.823 0.183 0.000 0.998 58 V HN -0.554 7.657 8.190 0.035 0.000 0.423 59 P HA 0.043 nan 4.420 nan 0.000 0.262 59 P C -0.507 176.789 177.300 -0.005 0.000 1.182 59 P CA -0.116 62.984 63.100 -0.000 0.000 0.761 59 P CB 0.747 32.339 31.700 -0.181 0.000 0.795 60 D N 3.226 123.605 120.400 -0.035 0.000 2.265 60 D HA -0.263 nan 4.640 nan 0.000 0.208 60 D C 0.655 176.924 176.300 -0.053 0.000 0.977 60 D CA 2.394 56.378 54.000 -0.027 0.000 0.871 60 D CB -0.353 40.426 40.800 -0.034 0.000 0.925 60 D HN 0.234 8.579 8.370 -0.042 0.000 0.485 61 R N -3.619 116.797 120.500 -0.139 0.000 2.081 61 R HA -0.226 nan 4.340 nan 0.000 0.235 61 R C 0.699 176.930 176.300 -0.114 0.000 1.131 61 R CA 1.077 57.066 56.100 -0.185 0.000 0.960 61 R CB -0.470 29.634 30.300 -0.326 0.000 0.856 61 R HN -0.337 7.773 8.270 -0.181 0.051 0.436 62 F N 0.942 120.845 119.950 -0.079 0.000 2.572 62 F HA -0.012 nan 4.527 nan 0.000 0.370 62 F C -1.049 174.684 175.800 -0.112 0.000 1.103 62 F CA 0.978 58.909 58.000 -0.114 0.000 1.286 62 F CB -0.144 38.804 39.000 -0.086 0.000 1.105 62 F HN -0.638 7.534 8.300 -0.212 0.000 0.583 63 T N 4.879 119.469 114.554 0.060 0.000 3.105 63 T HA 0.246 nan 4.350 nan 0.000 0.321 63 T C -1.735 172.924 174.700 -0.068 0.000 1.135 63 T CA -0.057 62.038 62.100 -0.009 0.000 1.053 63 T CB 3.626 72.490 68.868 -0.007 0.000 1.133 63 T HN 0.198 8.455 8.240 0.029 0.000 0.463 64 G N 2.008 110.790 108.800 -0.029 0.000 2.461 64 G HA2 0.534 nan 3.960 nan 0.000 0.329 64 G HA3 0.534 nan 3.960 nan 0.000 0.329 64 G C -1.869 173.089 174.900 0.097 0.000 1.170 64 G CA -1.576 43.543 45.100 0.033 0.000 0.935 64 G HN 0.160 8.443 8.290 -0.012 0.000 0.492 65 S N -0.764 115.050 115.700 0.190 0.000 2.578 65 S HA 0.075 nan 4.470 nan 0.000 0.272 65 S C -1.712 173.044 174.600 0.260 0.000 1.145 65 S CA 0.094 58.399 58.200 0.174 0.000 0.835 65 S CB 1.901 65.157 63.200 0.093 0.000 1.104 65 S HN -0.108 8.373 8.310 0.285 0.000 0.458 66 G N 2.621 111.520 108.800 0.166 0.000 2.368 66 G HA2 -0.065 nan 3.960 nan 0.000 0.302 66 G HA3 -0.065 nan 3.960 nan 0.000 0.302 66 G C -2.492 172.357 174.900 -0.085 0.000 1.329 66 G CA 0.252 45.328 45.100 -0.039 0.000 0.935 66 G HN -0.167 8.198 8.290 0.125 0.000 0.590 67 S N -1.116 114.282 115.700 -0.503 0.000 4.471 67 S HA 0.189 nan 4.470 nan 0.000 0.191 67 S C -0.680 173.835 174.600 -0.140 0.000 1.128 67 S CA 1.497 59.609 58.200 -0.147 0.000 1.153 67 S CB 0.624 63.767 63.200 -0.095 0.000 1.583 67 S HN 0.548 8.214 8.310 -1.074 0.000 0.590 68 A N -0.490 122.142 122.820 -0.313 0.000 2.083 68 A HA 0.287 nan 4.320 nan 0.000 0.210 68 A C 0.629 178.113 177.584 -0.166 0.000 2.137 68 A CA 1.657 53.621 52.037 -0.121 0.000 1.008 68 A CB -0.088 18.866 19.000 -0.076 0.000 1.306 68 A HN 0.147 8.070 8.150 -0.379 0.000 0.632 69 T N -5.587 108.853 114.554 -0.190 0.000 3.081 69 T HA 0.060 nan 4.350 nan 0.000 0.255 69 T C -0.615 173.989 174.700 -0.160 0.000 1.113 69 T CA 1.406 63.442 62.100 -0.107 0.000 1.082 69 T CB -0.424 68.403 68.868 -0.067 0.000 0.939 69 T HN -0.024 8.106 8.240 -0.184 0.000 0.506 70 D N -0.842 119.309 120.400 -0.415 0.000 2.433 70 D HA 0.528 nan 4.640 nan 0.000 0.236 70 D C -2.241 173.596 176.300 -0.771 0.000 1.026 70 D CA -0.956 52.837 54.000 -0.346 0.000 0.884 70 D CB 2.638 43.331 40.800 -0.177 0.000 1.384 70 D HN -0.476 7.529 8.370 -0.535 0.045 0.477 71 F N -2.750 117.277 119.950 0.128 0.000 3.152 71 F HA 0.302 nan 4.527 nan 0.000 0.367 71 F C -0.883 175.125 175.800 0.348 0.000 1.272 71 F CA -0.793 57.327 58.000 0.200 0.000 1.172 71 F CB 2.917 42.005 39.000 0.147 0.000 1.552 71 F HN -0.349 8.035 8.300 0.141 0.000 0.616 72 T N 1.104 115.887 114.554 0.382 0.000 2.770 72 T HA 0.368 nan 4.350 nan 0.000 0.281 72 T C -1.488 173.329 174.700 0.196 0.000 0.981 72 T CA -1.782 60.480 62.100 0.270 0.000 0.955 72 T CB 2.008 70.940 68.868 0.106 0.000 1.060 72 T HN 0.804 9.112 8.240 0.274 0.097 0.531 73 L N -0.456 120.681 121.223 -0.143 0.000 2.635 73 L HA 0.213 nan 4.340 nan 0.000 0.251 73 L C -1.569 175.089 176.870 -0.352 0.000 1.056 73 L CA 0.586 55.125 54.840 -0.501 0.000 0.936 73 L CB 1.318 42.452 42.059 -1.542 0.000 1.162 73 L HN -0.104 8.068 8.230 -0.098 0.000 0.481 74 T N 7.669 122.116 114.554 -0.179 0.000 2.889 74 T HA 0.518 nan 4.350 nan 0.000 0.291 74 T C -1.427 173.220 174.700 -0.088 0.000 0.995 74 T CA 0.523 62.553 62.100 -0.117 0.000 1.092 74 T CB 1.126 69.957 68.868 -0.062 0.000 0.954 74 T HN 0.668 8.829 8.240 -0.132 0.000 0.506 75 I N 4.377 124.900 120.570 -0.078 0.000 2.493 75 I HA 0.289 nan 4.170 nan 0.000 0.279 75 I C -1.472 174.594 176.117 -0.086 0.000 1.045 75 I CA -1.064 60.205 61.300 -0.052 0.000 1.106 75 I CB 1.418 39.404 38.000 -0.024 0.000 1.216 75 I HN 0.721 8.875 8.210 -0.094 0.000 0.459 76 S N 7.535 123.182 115.700 -0.088 0.000 2.414 76 S HA 0.025 nan 4.470 nan 0.000 0.290 76 S C -0.322 174.215 174.600 -0.105 0.000 1.160 76 S CA 0.207 58.358 58.200 -0.081 0.000 1.069 76 S CB -0.602 62.558 63.200 -0.066 0.000 1.012 76 S HN -0.118 8.143 8.310 -0.083 0.000 0.510 77 S N 3.117 118.762 115.700 -0.091 0.000 2.815 77 S HA -0.302 nan 4.470 nan 0.000 0.857 77 S C -1.327 173.204 174.600 -0.115 0.000 0.862 77 S CA 0.510 58.653 58.200 -0.094 0.000 1.494 77 S CB 0.374 63.516 63.200 -0.097 0.000 1.073 77 S HN -0.334 7.932 8.310 -0.074 0.000 0.247 78 V N 3.568 123.435 119.914 -0.078 0.000 3.610 78 V HA 0.096 nan 4.120 nan 0.000 0.285 78 V C -0.748 175.308 176.094 -0.062 0.000 1.012 78 V CA -0.928 61.336 62.300 -0.059 0.000 0.975 78 V CB 0.793 32.603 31.823 -0.020 0.000 1.247 78 V HN 0.012 8.239 8.190 -0.060 -0.073 0.424 79 Q N -2.064 117.719 119.800 -0.029 0.000 2.894 79 Q HA 0.073 nan 4.340 nan 0.000 0.328 79 Q C -0.160 175.843 176.000 0.004 0.000 0.807 79 Q CA 0.188 55.974 55.803 -0.028 0.000 0.831 79 Q CB 2.956 31.661 28.738 -0.054 0.000 1.389 79 Q HN -0.193 8.077 8.270 0.001 0.000 0.489 80 A N 0.086 122.906 122.820 0.001 0.000 1.970 80 A HA -0.009 nan 4.320 nan 0.000 0.216 80 A C 0.935 178.541 177.584 0.037 0.000 1.170 80 A CA 2.581 54.626 52.037 0.013 0.000 0.645 80 A CB -0.133 18.867 19.000 0.000 0.000 0.816 80 A HN 0.456 8.598 8.150 -0.012 0.000 0.447 81 E N -1.953 118.268 120.200 0.036 0.000 2.526 81 E HA -0.175 nan 4.350 nan 0.000 0.198 81 E C -0.812 175.879 176.600 0.152 0.000 1.091 81 E CA 1.451 57.894 56.400 0.073 0.000 0.880 81 E CB -0.611 29.115 29.700 0.044 0.000 0.873 81 E HN 0.480 8.831 8.360 0.011 0.016 0.527 82 D N -2.456 118.030 120.400 0.145 0.000 2.503 82 D HA 0.149 nan 4.640 nan 0.000 0.218 82 D C -1.205 175.251 176.300 0.259 0.000 1.183 82 D CA -0.516 53.637 54.000 0.256 0.000 0.827 82 D CB 0.971 41.863 40.800 0.152 0.000 1.034 82 D HN -0.615 7.582 8.370 0.090 0.227 0.510 83 L N 1.197 122.517 121.223 0.163 0.000 2.278 83 L HA 0.148 nan 4.340 nan 0.000 0.287 83 L C -1.657 175.273 176.870 0.101 0.000 1.072 83 L CA -0.208 54.711 54.840 0.132 0.000 0.819 83 L CB -0.290 41.813 42.059 0.074 0.000 1.176 83 L HN -0.813 7.492 8.230 0.125 0.000 0.435 84 A N 5.572 128.452 122.820 0.100 0.000 2.395 84 A HA 0.175 nan 4.320 nan 0.000 0.296 84 A C -2.637 174.872 177.584 -0.124 0.000 0.983 84 A CA -0.374 51.617 52.037 -0.077 0.000 0.581 84 A CB 2.580 21.426 19.000 -0.258 0.000 1.426 84 A HN -0.014 8.245 8.150 0.182 0.000 0.503 85 D N -1.644 118.577 120.400 -0.298 0.000 2.229 85 D HA 0.822 nan 4.640 nan 0.000 0.249 85 D C -1.302 174.612 176.300 -0.643 0.000 1.027 85 D CA -0.114 53.708 54.000 -0.296 0.000 0.923 85 D CB 3.017 43.654 40.800 -0.271 0.000 1.174 85 D HN -0.206 7.985 8.370 -0.298 0.000 0.443 86 Y N -1.702 118.401 120.300 -0.329 0.000 2.421 86 Y HA 0.478 nan 4.550 nan 0.000 0.339 86 Y C -1.603 174.253 175.900 -0.073 0.000 0.996 86 Y CA -1.163 56.834 58.100 -0.172 0.000 1.046 86 Y CB 3.726 42.206 38.460 0.033 0.000 1.226 86 Y HN 0.720 8.963 8.280 -0.062 0.000 0.445 87 H N -2.133 117.200 119.070 0.438 0.000 3.026 87 H HA 0.424 nan 4.556 nan 0.000 0.352 87 H C -1.160 174.213 175.328 0.076 0.000 1.090 87 H CA -2.521 53.674 56.048 0.246 0.000 1.268 87 H CB 1.453 31.296 29.762 0.136 0.000 1.816 87 H HN -0.002 8.662 8.280 0.639 0.000 0.518 88 c N -0.543 117.914 118.600 -0.239 0.000 2.652 88 c HA 0.208 nan 4.570 nan 0.000 0.412 88 c C 0.140 174.205 174.090 -0.041 0.000 1.294 88 c CA -1.383 54.585 56.329 -0.602 0.000 2.127 88 c CB 0.518 42.444 42.510 -0.973 0.000 2.691 88 c HN 0.764 8.830 8.230 -0.273 0.000 0.615 89 G N -0.303 108.498 108.800 0.003 0.000 2.605 89 G HA2 0.218 nan 3.960 nan 0.000 0.304 89 G HA3 0.218 nan 3.960 nan 0.000 0.304 89 G C -2.066 172.757 174.900 -0.127 0.000 1.333 89 G CA -0.896 44.348 45.100 0.240 0.000 0.973 89 G HN -0.281 7.871 8.290 -0.231 0.000 0.507 90 Q N 6.599 126.273 119.800 -0.209 0.000 2.271 90 Q HA -0.080 nan 4.340 nan 0.000 0.273 90 Q C -0.354 175.560 176.000 -0.143 0.000 1.051 90 Q CA -0.046 55.664 55.803 -0.153 0.000 0.901 90 Q CB 0.321 29.002 28.738 -0.095 0.000 1.174 90 Q HN -0.290 7.742 8.270 -0.232 0.099 0.385 91 G N 4.995 113.751 108.800 -0.073 0.000 3.596 91 G HA2 0.055 nan 3.960 nan 0.000 0.274 91 G HA3 0.055 nan 3.960 nan 0.000 0.274 91 G C -1.330 173.761 174.900 0.318 0.000 1.007 91 G CA -0.406 44.591 45.100 -0.173 0.000 0.825 91 G HN 0.261 8.543 8.290 -0.014 0.000 0.508 92 Y N -0.736 119.726 120.300 0.270 0.000 2.092 92 Y HA -0.235 nan 4.550 nan 0.000 0.282 92 Y C -0.921 175.140 175.900 0.267 0.000 1.126 92 Y CA 2.555 60.815 58.100 0.266 0.000 1.111 92 Y CB 0.958 39.452 38.460 0.057 0.000 0.987 92 Y HN -0.476 8.041 8.280 0.395 0.000 0.489 93 S N -4.727 111.235 115.700 0.437 0.000 2.546 93 S HA 0.034 nan 4.470 nan 0.000 0.272 93 S C -1.567 172.990 174.600 -0.071 0.000 1.140 93 S CA -1.181 57.152 58.200 0.221 0.000 0.920 93 S CB 1.529 64.892 63.200 0.271 0.000 1.083 93 S HN -0.691 7.871 8.310 0.421 0.000 0.476 94 Y N 2.186 122.188 120.300 -0.498 0.000 2.805 94 Y HA -0.081 nan 4.550 nan 0.000 0.337 94 Y C -0.942 174.798 175.900 -0.267 0.000 1.252 94 Y CA -0.719 57.025 58.100 -0.593 0.000 1.515 94 Y CB -0.883 37.276 38.460 -0.501 0.000 1.305 94 Y HN 0.145 8.628 8.280 0.338 0.000 0.600 95 P HA 0.060 nan 4.420 nan 0.000 0.279 95 P C -2.415 174.734 177.300 -0.252 0.000 1.239 95 P CA -0.525 62.469 63.100 -0.177 0.000 0.789 95 P CB 0.870 32.521 31.700 -0.081 0.000 0.933 96 Y N -0.262 119.866 120.300 -0.288 0.000 2.425 96 Y HA -0.083 nan 4.550 nan 0.000 0.331 96 Y C 0.027 175.644 175.900 -0.471 0.000 1.157 96 Y CA -0.494 57.356 58.100 -0.418 0.000 1.372 96 Y CB 0.957 39.084 38.460 -0.555 0.000 1.253 96 Y HN 0.052 8.038 8.280 -0.489 0.000 0.536 97 T N 2.908 117.278 114.554 -0.305 0.000 2.937 97 T HA 0.310 nan 4.350 nan 0.000 0.297 97 T C -0.991 173.510 174.700 -0.333 0.000 0.991 97 T CA -1.086 60.818 62.100 -0.326 0.000 0.990 97 T CB 1.631 70.419 68.868 -0.133 0.000 0.991 97 T HN 0.373 8.707 8.240 -0.213 -0.222 0.440 98 F N 4.856 124.783 119.950 -0.038 0.000 2.378 98 F HA 0.372 nan 4.527 nan 0.000 0.319 98 F C 0.766 176.563 175.800 -0.005 0.000 1.155 98 F CA -0.828 57.137 58.000 -0.059 0.000 1.157 98 F CB 0.772 39.692 39.000 -0.134 0.000 1.252 98 F HN 0.376 8.502 8.300 -0.291 0.000 0.550 99 G N -0.216 108.725 108.800 0.235 0.000 2.583 99 G HA2 -0.102 nan 3.960 nan 0.000 0.275 99 G HA3 -0.102 nan 3.960 nan 0.000 0.275 99 G C -0.806 174.241 174.900 0.245 0.000 1.342 99 G CA -0.511 44.716 45.100 0.212 0.000 1.030 99 G HN 0.564 8.889 8.290 0.239 0.108 0.520 100 G N -1.302 107.626 108.800 0.214 0.000 2.623 100 G HA2 -0.065 nan 3.960 nan 0.000 0.214 100 G HA3 -0.065 nan 3.960 nan 0.000 0.214 100 G C -0.441 174.566 174.900 0.178 0.000 1.138 100 G CA -0.462 44.725 45.100 0.147 0.000 0.794 100 G HN -0.409 8.083 8.290 0.199 -0.083 0.535 101 G N -0.081 108.864 108.800 0.242 0.000 2.999 101 G HA2 -0.312 nan 3.960 nan 0.000 0.686 101 G HA3 -0.312 nan 3.960 nan 0.000 0.686 101 G C -1.157 173.808 174.900 0.108 0.000 1.057 101 G CA -0.317 44.912 45.100 0.214 0.000 0.784 101 G HN -0.474 7.922 8.290 0.251 0.045 0.575 102 T N -2.921 111.694 114.554 0.101 0.000 2.918 102 T HA 0.418 nan 4.350 nan 0.000 0.286 102 T C -1.838 172.913 174.700 0.087 0.000 1.026 102 T CA -2.122 60.041 62.100 0.105 0.000 1.031 102 T CB 3.083 72.042 68.868 0.151 0.000 1.046 102 T HN 0.607 8.796 8.240 0.108 0.115 0.479 103 K N 2.918 123.367 120.400 0.081 0.000 2.449 103 K HA 0.454 nan 4.320 nan 0.000 0.257 103 K C -1.280 175.391 176.600 0.118 0.000 0.989 103 K CA -1.563 54.774 56.287 0.084 0.000 0.916 103 K CB 2.001 34.533 32.500 0.053 0.000 1.136 103 K HN 0.288 8.467 8.250 0.071 0.113 0.439 104 L N 7.765 129.093 121.223 0.174 0.000 2.385 104 L HA 0.142 nan 4.340 nan 0.000 0.285 104 L C -1.843 175.117 176.870 0.150 0.000 1.125 104 L CA -0.595 54.342 54.840 0.162 0.000 0.890 104 L CB 0.337 42.518 42.059 0.204 0.000 1.251 104 L HN 0.355 8.721 8.230 0.227 0.000 0.445 105 E N 6.204 126.489 120.200 0.142 0.000 2.283 105 E HA 0.283 nan 4.350 nan 0.000 0.278 105 E C -1.255 175.446 176.600 0.168 0.000 1.027 105 E CA -1.540 54.965 56.400 0.176 0.000 0.843 105 E CB 1.886 31.710 29.700 0.206 0.000 1.062 105 E HN 0.073 8.509 8.360 0.127 0.000 0.401 106 I N 4.422 125.091 120.570 0.165 0.000 2.428 106 I HA 0.141 nan 4.170 nan 0.000 0.296 106 I C -0.396 175.821 176.117 0.167 0.000 0.985 106 I CA -2.263 59.112 61.300 0.125 0.000 1.260 106 I CB 0.093 38.132 38.000 0.066 0.000 1.389 106 I HN 0.303 8.878 8.210 0.160 -0.269 0.484 107 K N 4.686 125.145 120.400 0.097 0.000 2.118 107 K HA 0.151 nan 4.320 nan 0.000 0.267 107 K C -0.656 175.834 176.600 -0.182 0.000 0.991 107 K CA -0.643 55.654 56.287 0.016 0.000 0.916 107 K CB 1.182 33.727 32.500 0.076 0.000 1.041 107 K HN 0.439 8.585 8.250 0.072 0.147 0.455 108 R N -1.326 118.896 120.500 -0.463 0.000 2.518 108 R HA 0.077 nan 4.340 nan 0.000 0.419 108 R C -1.529 174.578 176.300 -0.321 0.000 0.902 108 R CA -1.508 54.375 56.100 -0.361 0.000 1.146 108 R CB -0.582 29.509 30.300 -0.349 0.000 1.652 108 R HN 0.342 8.123 8.270 -0.816 0.000 0.555 109 A N -1.080 121.562 122.820 -0.297 0.000 2.435 109 A HA -0.243 nan 4.320 nan 0.000 0.686 109 A C -1.302 176.228 177.584 -0.090 0.000 0.138 109 A CA -0.127 51.836 52.037 -0.124 0.000 0.024 109 A CB -0.009 18.950 19.000 -0.069 0.000 3.974 109 A HN -0.439 7.518 8.150 -0.321 0.000 0.548 110 D N 0.001 120.450 120.400 0.081 0.000 2.563 110 D HA -0.131 nan 4.640 nan 0.000 0.229 110 D C -1.139 175.251 176.300 0.150 0.000 1.159 110 D CA 1.842 55.969 54.000 0.210 0.000 0.869 110 D CB 0.440 41.379 40.800 0.231 0.000 1.203 110 D HN 0.062 8.488 8.370 0.093 0.000 0.478 111 A N 1.286 124.232 122.820 0.211 0.000 2.509 111 A HA 0.153 nan 4.320 nan 0.000 0.282 111 A C -1.999 175.620 177.584 0.058 0.000 1.054 111 A CA -0.364 51.745 52.037 0.120 0.000 0.820 111 A CB 1.995 21.062 19.000 0.111 0.000 1.333 111 A HN 0.104 8.456 8.150 0.336 0.000 0.409 112 A N 3.511 126.318 122.820 -0.021 0.000 2.406 112 A HA 0.293 nan 4.320 nan 0.000 0.243 112 A C -1.231 176.313 177.584 -0.066 0.000 1.082 112 A CA -1.571 50.373 52.037 -0.154 0.000 0.786 112 A CB -0.940 18.013 19.000 -0.080 0.000 1.029 112 A HN 0.365 8.524 8.150 0.014 0.000 0.495 113 P HA 0.184 nan 4.420 nan 0.000 0.277 113 P C -1.112 176.196 177.300 0.013 0.000 1.276 113 P CA -0.436 62.663 63.100 -0.002 0.000 0.788 113 P CB 0.660 32.212 31.700 -0.248 0.000 1.114 114 T N 0.788 115.375 114.554 0.056 0.000 3.160 114 T HA 0.284 nan 4.350 nan 0.000 0.346 114 T C -0.395 174.338 174.700 0.055 0.000 1.027 114 T CA -0.073 62.052 62.100 0.042 0.000 1.287 114 T CB 0.460 69.361 68.868 0.055 0.000 0.997 114 T HN -0.149 8.154 8.240 0.105 0.000 0.518 115 V N 2.904 122.828 119.914 0.017 0.000 3.185 115 V HA 0.353 nan 4.120 nan 0.000 0.305 115 V C -0.828 175.294 176.094 0.047 0.000 1.090 115 V CA -0.296 62.022 62.300 0.030 0.000 1.107 115 V CB 0.332 32.135 31.823 -0.033 0.000 1.061 115 V HN 0.271 8.454 8.190 -0.012 0.000 0.480 116 S N 0.498 116.260 115.700 0.102 0.000 2.392 116 S HA 0.124 nan 4.470 nan 0.000 0.246 116 S C -1.811 172.894 174.600 0.176 0.000 0.999 116 S CA -0.339 57.902 58.200 0.067 0.000 1.059 116 S CB 1.477 64.725 63.200 0.079 0.000 1.194 116 S HN 0.012 8.411 8.310 0.148 0.000 0.421 117 I N 3.751 124.345 120.570 0.041 0.000 2.428 117 I HA 0.332 nan 4.170 nan 0.000 0.289 117 I C -1.615 174.505 176.117 0.005 0.000 1.019 117 I CA -0.497 60.894 61.300 0.152 0.000 1.351 117 I CB 1.455 39.542 38.000 0.144 0.000 1.412 117 I HN 0.133 8.324 8.210 -0.032 0.000 0.513 118 F N 7.992 128.019 119.950 0.129 0.000 2.507 118 F HA 0.511 nan 4.527 nan 0.000 0.325 118 F C -2.426 173.332 175.800 -0.069 0.000 1.116 118 F CA -3.221 54.786 58.000 0.013 0.000 0.930 118 F CB 2.124 41.181 39.000 0.095 0.000 1.146 118 F HN -0.010 8.664 8.300 0.624 0.000 0.447 119 P HA 0.266 nan 4.420 nan 0.000 0.288 119 P C -1.837 175.428 177.300 -0.059 0.000 1.267 119 P CA -2.443 60.504 63.100 -0.255 0.000 0.815 119 P CB -0.498 30.846 31.700 -0.592 0.000 0.989 120 P HA -0.078 nan 4.420 nan 0.000 0.261 120 P C 0.008 177.271 177.300 -0.062 0.000 1.165 120 P CA -0.015 63.007 63.100 -0.130 0.000 0.759 120 P CB 0.233 31.729 31.700 -0.341 0.000 0.772 121 S N 3.600 119.280 115.700 -0.033 0.000 2.566 121 S HA -0.129 nan 4.470 nan 0.000 0.280 121 S C 1.661 176.259 174.600 -0.004 0.000 1.343 121 S CA 0.764 58.960 58.200 -0.008 0.000 1.036 121 S CB 0.945 64.141 63.200 -0.007 0.000 0.866 121 S HN 0.330 8.618 8.310 -0.037 0.000 0.526 122 S N 3.499 119.207 115.700 0.013 0.000 2.442 122 S HA -0.267 nan 4.470 nan 0.000 0.236 122 S C 1.632 176.239 174.600 0.013 0.000 1.007 122 S CA 4.069 62.283 58.200 0.022 0.000 0.965 122 S CB -0.142 63.074 63.200 0.026 0.000 0.773 122 S HN 0.616 8.935 8.310 0.016 0.000 0.504 123 E N 0.409 120.611 120.200 0.003 0.000 2.112 123 E HA -0.202 nan 4.350 nan 0.000 0.190 123 E C 1.588 178.183 176.600 -0.008 0.000 0.979 123 E CA 2.390 58.790 56.400 -0.001 0.000 0.814 123 E CB -0.390 29.308 29.700 -0.003 0.000 0.762 123 E HN 0.099 8.421 8.360 0.002 0.039 0.460 124 Q N -0.006 119.782 119.800 -0.019 0.000 2.079 124 Q HA -0.225 nan 4.340 nan 0.000 0.200 124 Q C 2.677 178.658 176.000 -0.031 0.000 0.974 124 Q CA 2.683 58.467 55.803 -0.033 0.000 0.840 124 Q CB 0.180 28.886 28.738 -0.054 0.000 0.898 124 Q HN -0.670 7.588 8.270 -0.021 0.000 0.430 125 L N -2.904 118.302 121.223 -0.028 0.000 2.187 125 L HA -0.310 nan 4.340 nan 0.000 0.213 125 L C 2.430 179.309 176.870 0.015 0.000 1.100 125 L CA 2.439 57.274 54.840 -0.008 0.000 0.765 125 L CB -0.410 41.664 42.059 0.026 0.000 0.904 125 L HN -0.412 7.801 8.230 -0.028 0.000 0.437 126 T N -5.951 108.610 114.554 0.013 0.000 3.055 126 T HA -0.065 nan 4.350 nan 0.000 0.265 126 T C 0.973 175.679 174.700 0.009 0.000 1.111 126 T CA 2.386 64.496 62.100 0.016 0.000 1.118 126 T CB -0.475 68.402 68.868 0.015 0.000 0.909 126 T HN -0.056 8.158 8.240 0.007 0.031 0.501 127 S N -0.022 115.679 115.700 0.001 0.000 2.577 127 S HA 0.083 nan 4.470 nan 0.000 0.219 127 S C 0.039 174.637 174.600 -0.004 0.000 0.962 127 S CA -0.260 57.939 58.200 -0.003 0.000 0.921 127 S CB 0.422 63.617 63.200 -0.008 0.000 0.789 127 S HN -0.472 7.677 8.310 -0.004 0.159 0.497 128 G N 0.875 109.675 108.800 -0.000 0.000 2.767 128 G HA2 -0.292 nan 3.960 nan 0.000 0.686 128 G HA3 -0.292 nan 3.960 nan 0.000 0.686 128 G C -1.343 173.547 174.900 -0.016 0.000 1.213 128 G CA -0.266 44.834 45.100 0.000 0.000 0.803 128 G HN -0.860 7.350 8.290 0.004 0.082 0.603 129 G N 0.379 109.167 108.800 -0.021 0.000 2.663 129 G HA2 -0.346 nan 3.960 nan 0.000 0.686 129 G HA3 -0.346 nan 3.960 nan 0.000 0.686 129 G C -2.112 172.725 174.900 -0.105 0.000 1.246 129 G CA -0.337 44.731 45.100 -0.053 0.000 0.795 129 G HN -0.103 8.254 8.290 -0.003 -0.068 0.627 130 A N 1.752 124.472 122.820 -0.167 0.000 2.466 130 A HA 0.261 nan 4.320 nan 0.000 0.284 130 A C -1.733 175.677 177.584 -0.290 0.000 1.049 130 A CA 0.003 51.851 52.037 -0.314 0.000 0.760 130 A CB 2.464 21.113 19.000 -0.586 0.000 1.274 130 A HN -0.141 7.926 8.150 -0.138 0.000 0.412 131 S N 3.440 119.000 115.700 -0.233 0.000 2.474 131 S HA 0.305 nan 4.470 nan 0.000 0.320 131 S C -0.558 173.965 174.600 -0.128 0.000 1.067 131 S CA -0.514 57.578 58.200 -0.180 0.000 1.127 131 S CB 0.412 63.537 63.200 -0.124 0.000 0.971 131 S HN 0.125 8.339 8.310 -0.212 -0.031 0.472 132 V N 6.993 126.822 119.914 -0.140 0.000 2.408 132 V HA 0.105 nan 4.120 nan 0.000 0.267 132 V C -0.961 175.274 176.094 0.236 0.000 1.047 132 V CA -0.295 62.058 62.300 0.088 0.000 0.937 132 V CB -0.529 31.405 31.823 0.185 0.000 0.999 132 V HN 0.205 8.249 8.190 -0.244 0.000 0.472 133 V N 5.013 125.148 119.914 0.367 0.000 2.973 133 V HA 0.242 nan 4.120 nan 0.000 0.314 133 V C -0.903 175.543 176.094 0.588 0.000 1.066 133 V CA -2.000 60.519 62.300 0.365 0.000 1.021 133 V CB 2.022 33.989 31.823 0.239 0.000 1.076 133 V HN -0.047 8.348 8.190 0.343 0.000 0.462 134 c N 2.671 121.504 118.600 0.388 0.000 3.309 134 c HA 0.359 nan 4.570 nan 0.000 0.335 134 c C -1.610 172.604 174.090 0.207 0.000 1.018 134 c CA -1.016 55.503 56.329 0.316 0.000 1.326 134 c CB -0.053 42.438 42.510 -0.032 0.000 1.752 134 c HN 0.257 8.555 8.230 0.113 0.000 0.567 135 F N 5.073 125.109 119.950 0.143 0.000 2.472 135 F HA 0.226 nan 4.527 nan 0.000 0.364 135 F C -0.273 175.564 175.800 0.061 0.000 1.090 135 F CA -1.553 56.504 58.000 0.095 0.000 1.188 135 F CB 0.475 39.542 39.000 0.112 0.000 1.105 135 F HN -0.345 8.672 8.300 1.195 0.000 0.536 136 L N 6.439 127.774 121.223 0.186 0.000 2.387 136 L HA 0.120 nan 4.340 nan 0.000 0.259 136 L C -1.145 175.892 176.870 0.278 0.000 1.050 136 L CA -1.054 53.852 54.840 0.109 0.000 0.922 136 L CB 0.110 42.104 42.059 -0.109 0.000 1.280 136 L HN 0.227 8.538 8.230 0.135 0.000 0.449 137 N N 4.166 123.026 118.700 0.267 0.000 2.434 137 N HA 0.159 nan 4.740 nan 0.000 0.266 137 N C -1.308 174.362 175.510 0.268 0.000 1.223 137 N CA -0.910 52.293 53.050 0.255 0.000 0.972 137 N CB 1.117 39.706 38.487 0.170 0.000 1.207 137 N HN -0.326 8.182 8.380 0.213 0.000 0.525 138 N N -1.752 117.022 118.700 0.123 0.000 2.558 138 N HA -0.511 nan 4.740 nan 0.000 0.302 138 N C -1.545 174.058 175.510 0.154 0.000 1.322 138 N CA 1.704 54.782 53.050 0.046 0.000 0.687 138 N CB -1.273 37.241 38.487 0.044 0.000 0.992 138 N HN -0.039 8.382 8.380 0.068 0.000 0.524 139 F N -2.294 117.696 119.950 0.067 0.000 2.703 139 F HA 0.635 nan 4.527 nan 0.000 0.308 139 F C -3.272 172.673 175.800 0.242 0.000 1.126 139 F CA -1.552 56.484 58.000 0.061 0.000 0.959 139 F CB 2.792 41.754 39.000 -0.064 0.000 1.297 139 F HN -0.140 7.919 8.300 -0.402 0.000 0.441 140 Y N 0.850 121.340 120.300 0.317 0.000 2.441 140 Y HA 0.552 nan 4.550 nan 0.000 0.334 140 Y C -2.994 173.223 175.900 0.529 0.000 1.061 140 Y CA -2.507 55.817 58.100 0.373 0.000 1.032 140 Y CB 3.723 42.290 38.460 0.178 0.000 1.266 140 Y HN 0.846 9.280 8.280 0.445 0.112 0.441 141 P HA 0.242 nan 4.420 nan 0.000 0.323 141 P C -0.786 176.700 177.300 0.311 0.000 1.309 141 P CA -0.884 62.050 63.100 -0.277 0.000 0.739 141 P CB 2.067 33.578 31.700 -0.314 0.000 1.454 142 K N -2.628 117.803 120.400 0.052 0.000 2.444 142 K HA -0.108 nan 4.320 nan 0.000 0.193 142 K C -0.703 176.080 176.600 0.304 0.000 1.024 142 K CA 1.646 58.082 56.287 0.247 0.000 1.077 142 K CB -0.448 31.849 32.500 -0.338 0.000 0.833 142 K HN 0.428 8.549 8.250 -0.214 0.000 0.517 143 D N 0.076 120.538 120.400 0.103 0.000 2.470 143 D HA -0.003 nan 4.640 nan 0.000 0.226 143 D C -1.684 174.575 176.300 -0.069 0.000 1.196 143 D CA 0.333 54.335 54.000 0.004 0.000 0.979 143 D CB -1.642 39.108 40.800 -0.082 0.000 1.059 143 D HN -0.427 7.889 8.370 0.051 0.084 0.515 144 I N 0.867 121.468 120.570 0.052 0.000 2.827 144 I HA 0.329 nan 4.170 nan 0.000 0.298 144 I C -2.411 173.723 176.117 0.029 0.000 1.235 144 I CA -1.575 59.714 61.300 -0.018 0.000 1.021 144 I CB 4.199 42.138 38.000 -0.102 0.000 1.259 144 I HN -0.605 7.712 8.210 0.178 0.000 0.427 145 N N 6.649 125.345 118.700 -0.006 0.000 2.442 145 N HA 0.291 nan 4.740 nan 0.000 0.274 145 N C -1.641 173.864 175.510 -0.008 0.000 1.002 145 N CA -0.972 52.092 53.050 0.023 0.000 0.910 145 N CB 2.236 40.742 38.487 0.031 0.000 1.244 145 N HN -0.137 8.225 8.380 -0.030 0.000 0.492 146 V N 4.106 124.028 119.914 0.013 0.000 2.583 146 V HA 0.226 nan 4.120 nan 0.000 0.287 146 V C -0.537 175.596 176.094 0.066 0.000 1.051 146 V CA -0.109 62.190 62.300 -0.001 0.000 1.010 146 V CB 0.138 31.991 31.823 0.051 0.000 0.988 146 V HN 0.606 8.828 8.190 0.055 0.000 0.478 147 K N 7.060 127.462 120.400 0.004 0.000 2.668 147 K HA 0.311 nan 4.320 nan 0.000 0.246 147 K C -1.900 174.723 176.600 0.039 0.000 0.976 147 K CA -0.706 55.625 56.287 0.073 0.000 0.902 147 K CB 2.793 35.313 32.500 0.034 0.000 1.172 147 K HN 0.417 8.603 8.250 -0.108 0.000 0.452 148 W N 1.851 123.168 121.300 0.029 0.000 2.253 148 W HA 0.125 nan 4.660 nan 0.000 0.348 148 W C 0.207 176.746 176.519 0.034 0.000 1.229 148 W CA -0.789 56.585 57.345 0.048 0.000 1.335 148 W CB 1.504 31.004 29.460 0.067 0.000 1.165 148 W HN 0.099 8.579 8.180 0.500 0.000 0.631 149 K N -0.322 120.249 120.400 0.284 0.000 2.705 149 K HA 0.288 nan 4.320 nan 0.000 0.238 149 K C 0.206 176.865 176.600 0.099 0.000 0.996 149 K CA -0.939 55.423 56.287 0.124 0.000 1.007 149 K CB 1.093 33.606 32.500 0.022 0.000 1.206 149 K HN 0.327 8.796 8.250 0.364 0.000 0.488 150 I N 5.819 126.441 120.570 0.087 0.000 2.358 150 I HA -0.591 nan 4.170 nan 0.000 0.257 150 I C -0.099 175.762 176.117 -0.426 0.000 1.123 150 I CA 3.492 64.796 61.300 0.008 0.000 1.393 150 I CB 0.101 38.033 38.000 -0.115 0.000 1.073 150 I HN 0.445 8.688 8.210 0.094 0.024 0.437 151 D N -5.178 114.986 120.400 -0.393 0.000 1.974 151 D HA 0.033 nan 4.640 nan 0.000 0.164 151 D C 0.601 176.745 176.300 -0.259 0.000 1.481 151 D CA 1.315 55.048 54.000 -0.445 0.000 0.943 151 D CB 0.083 40.614 40.800 -0.447 0.000 2.977 151 D HN -0.191 8.230 8.370 -0.240 -0.195 0.214 152 G N -1.350 107.329 108.800 -0.200 0.000 2.572 152 G HA2 -0.065 nan 3.960 nan 0.000 0.214 152 G HA3 -0.065 nan 3.960 nan 0.000 0.214 152 G C -0.507 174.337 174.900 -0.092 0.000 1.246 152 G CA 0.725 45.750 45.100 -0.125 0.000 0.835 152 G HN -0.470 7.826 8.290 -0.236 -0.147 0.551 153 S N 0.344 115.999 115.700 -0.075 0.000 2.333 153 S HA 0.102 nan 4.470 nan 0.000 0.208 153 S C -2.499 172.087 174.600 -0.024 0.000 0.911 153 S CA 0.448 58.624 58.200 -0.041 0.000 1.075 153 S CB -0.114 63.067 63.200 -0.032 0.000 1.293 153 S HN -0.571 7.687 8.310 -0.088 0.000 0.396 154 E N 3.772 123.969 120.200 -0.005 0.000 2.388 154 E HA 0.169 nan 4.350 nan 0.000 0.289 154 E C -1.120 175.518 176.600 0.063 0.000 0.944 154 E CA -1.080 55.328 56.400 0.014 0.000 0.792 154 E CB 1.699 31.391 29.700 -0.014 0.000 1.239 154 E HN -0.463 7.898 8.360 0.003 0.000 0.412 155 R N 2.818 123.363 120.500 0.074 0.000 2.078 155 R HA -0.244 nan 4.340 nan 0.000 0.224 155 R C -0.031 176.325 176.300 0.092 0.000 1.149 155 R CA 1.431 57.600 56.100 0.115 0.000 0.916 155 R CB -0.012 30.346 30.300 0.097 0.000 0.821 155 R HN 0.657 8.959 8.270 0.053 0.000 0.434 156 Q N -4.997 114.834 119.800 0.052 0.000 0.280 156 Q HA -0.172 nan 4.340 nan 0.000 0.258 156 Q C -1.880 174.124 176.000 0.006 0.000 1.091 156 Q CA 0.387 56.206 55.803 0.027 0.000 0.239 156 Q CB -0.225 28.528 28.738 0.025 0.000 5.621 156 Q HN -0.015 8.284 8.270 0.048 0.000 0.291 157 N N -0.665 118.029 118.700 -0.011 0.000 2.402 157 N HA 0.146 nan 4.740 nan 0.000 0.294 157 N C -0.577 174.896 175.510 -0.061 0.000 1.203 157 N CA -0.975 52.060 53.050 -0.026 0.000 0.838 157 N CB 1.755 40.236 38.487 -0.011 0.000 1.306 157 N HN -0.025 8.352 8.380 -0.005 0.000 0.510 158 G N -2.964 105.791 108.800 -0.075 0.000 2.141 158 G HA2 -0.212 nan 3.960 nan 0.000 0.164 158 G HA3 -0.212 nan 3.960 nan 0.000 0.164 158 G C -2.163 172.633 174.900 -0.173 0.000 1.009 158 G CA 0.006 45.043 45.100 -0.105 0.000 0.677 158 G HN 0.498 8.755 8.290 -0.056 0.000 0.508 159 V N -3.766 116.056 119.914 -0.153 0.000 2.472 159 V HA 0.744 nan 4.120 nan 0.000 0.290 159 V C -1.010 175.037 176.094 -0.078 0.000 1.037 159 V CA -3.041 59.145 62.300 -0.190 0.000 0.908 159 V CB 1.148 32.887 31.823 -0.140 0.000 0.985 159 V HN -0.838 7.294 8.190 -0.097 0.000 0.454 160 L N 6.081 127.262 121.223 -0.070 0.000 2.345 160 L HA 0.326 nan 4.340 nan 0.000 0.274 160 L C -1.282 175.616 176.870 0.045 0.000 0.999 160 L CA -0.476 54.359 54.840 -0.008 0.000 0.849 160 L CB 1.742 43.780 42.059 -0.035 0.000 1.220 160 L HN 0.188 8.237 8.230 -0.124 0.107 0.422 161 N N 3.725 122.501 118.700 0.128 0.000 2.817 161 N HA 0.152 nan 4.740 nan 0.000 0.234 161 N C -1.562 174.165 175.510 0.361 0.000 1.066 161 N CA -1.060 52.117 53.050 0.213 0.000 0.926 161 N CB 0.142 38.831 38.487 0.338 0.000 1.176 161 N HN 0.290 8.749 8.380 0.133 0.000 0.506 162 S N 2.885 118.711 115.700 0.210 0.000 2.465 162 S HA 0.138 nan 4.470 nan 0.000 0.279 162 S C -0.957 173.839 174.600 0.327 0.000 1.201 162 S CA -1.113 57.254 58.200 0.278 0.000 1.053 162 S CB 0.805 64.078 63.200 0.123 0.000 0.953 162 S HN 0.006 8.368 8.310 0.087 0.000 0.488 163 W N 4.637 125.976 121.300 0.066 0.000 1.940 163 W HA 0.135 nan 4.660 nan 0.000 0.516 163 W C -0.278 176.303 176.519 0.103 0.000 2.058 163 W CA -0.195 57.214 57.345 0.107 0.000 2.332 163 W CB 1.927 31.434 29.460 0.079 0.000 1.870 163 W HN 0.106 8.752 8.180 0.777 0.000 0.766 164 T N -0.859 113.961 114.554 0.443 0.000 2.840 164 T HA 0.105 nan 4.350 nan 0.000 0.317 164 T C -1.801 173.103 174.700 0.340 0.000 1.401 164 T CA -1.575 60.690 62.100 0.275 0.000 1.028 164 T CB 1.409 70.374 68.868 0.161 0.000 1.317 164 T HN -0.189 8.418 8.240 0.612 0.000 0.495 165 D N 1.827 122.354 120.400 0.211 0.000 2.339 165 D HA 0.087 nan 4.640 nan 0.000 0.245 165 D C -0.175 176.139 176.300 0.023 0.000 1.115 165 D CA 0.265 54.384 54.000 0.197 0.000 0.917 165 D CB 1.289 42.159 40.800 0.116 0.000 1.192 165 D HN 0.024 8.484 8.370 0.150 0.000 0.428 166 Q N 2.255 122.001 119.800 -0.090 0.000 2.362 166 Q HA -0.244 nan 4.340 nan 0.000 0.305 166 Q C -0.265 175.616 176.000 -0.197 0.000 1.120 166 Q CA 0.314 55.862 55.803 -0.425 0.000 1.011 166 Q CB 0.013 28.596 28.738 -0.259 0.000 1.048 166 Q HN 0.289 8.652 8.270 0.156 0.000 0.386 167 D N 6.323 126.595 120.400 -0.214 0.000 2.449 167 D HA -0.165 nan 4.640 nan 0.000 0.236 167 D C -0.006 176.245 176.300 -0.080 0.000 1.149 167 D CA 0.924 54.857 54.000 -0.111 0.000 0.878 167 D CB 1.002 41.738 40.800 -0.107 0.000 1.198 167 D HN -0.298 7.881 8.370 -0.319 0.000 0.446 168 S N 3.660 119.333 115.700 -0.045 0.000 2.357 168 S HA -0.128 nan 4.470 nan 0.000 0.221 168 S C 0.603 175.185 174.600 -0.030 0.000 1.031 168 S CA 2.451 60.635 58.200 -0.027 0.000 0.982 168 S CB 0.261 63.454 63.200 -0.013 0.000 0.853 168 S HN 0.329 8.617 8.310 -0.037 0.000 0.458 169 K N -0.396 119.985 120.400 -0.032 0.000 2.244 169 K HA 0.135 nan 4.320 nan 0.000 0.200 169 K C 1.021 177.596 176.600 -0.041 0.000 1.052 169 K CA 0.525 56.794 56.287 -0.031 0.000 0.980 169 K CB 0.294 32.780 32.500 -0.024 0.000 0.838 169 K HN -0.446 7.991 8.250 -0.032 -0.206 0.481 170 D N -0.599 119.772 120.400 -0.048 0.000 2.162 170 D HA -0.040 nan 4.640 nan 0.000 0.203 170 D C -0.565 175.690 176.300 -0.074 0.000 0.967 170 D CA 1.077 55.044 54.000 -0.055 0.000 0.840 170 D CB 0.908 41.675 40.800 -0.055 0.000 0.972 170 D HN -0.457 8.206 8.370 -0.047 -0.320 0.482 171 S N -4.319 111.325 115.700 -0.092 0.000 3.635 171 S HA -0.382 nan 4.470 nan 0.000 0.328 171 S C -1.830 172.694 174.600 -0.126 0.000 1.135 171 S CA 0.074 58.210 58.200 -0.106 0.000 0.942 171 S CB -0.766 62.385 63.200 -0.082 0.000 0.930 171 S HN 0.078 8.234 8.310 -0.088 0.102 0.512 172 T N -5.518 108.911 114.554 -0.210 0.000 2.900 172 T HA 0.522 nan 4.350 nan 0.000 0.295 172 T C -0.939 173.467 174.700 -0.489 0.000 1.044 172 T CA -2.144 59.791 62.100 -0.275 0.000 0.995 172 T CB 3.030 71.814 68.868 -0.139 0.000 1.072 172 T HN -0.922 7.185 8.240 -0.192 0.018 0.473 173 Y N 3.631 123.670 120.300 -0.435 0.000 2.301 173 Y HA 0.018 nan 4.550 nan 0.000 0.328 173 Y C -0.490 174.846 175.900 -0.940 0.000 1.242 173 Y CA -0.498 57.262 58.100 -0.567 0.000 1.323 173 Y CB 1.788 39.964 38.460 -0.474 0.000 1.266 173 Y HN 0.128 8.113 8.280 -0.492 0.000 0.527 174 S N 0.092 115.639 115.700 -0.254 0.000 2.539 174 S HA 0.021 nan 4.470 nan 0.000 0.185 174 S C -0.791 173.890 174.600 0.136 0.000 1.181 174 S CA -0.696 57.498 58.200 -0.010 0.000 1.216 174 S CB 1.033 64.244 63.200 0.019 0.000 1.476 174 S HN 0.305 8.598 8.310 -0.029 0.000 0.395 175 M N 2.813 122.501 119.600 0.147 0.000 2.250 175 M HA 0.066 nan 4.480 nan 0.000 0.337 175 M C -0.993 175.239 176.300 -0.114 0.000 1.161 175 M CA 0.614 55.818 55.300 -0.159 0.000 1.088 175 M CB 0.921 32.972 32.600 -0.916 0.000 1.639 175 M HN -0.623 7.860 8.290 0.321 0.000 0.447 176 S N 6.406 122.016 115.700 -0.150 0.000 2.747 176 S HA 0.262 nan 4.470 nan 0.000 0.300 176 S C -1.328 173.186 174.600 -0.144 0.000 1.121 176 S CA -0.858 57.220 58.200 -0.204 0.000 0.995 176 S CB 2.327 65.306 63.200 -0.368 0.000 1.113 176 S HN 0.689 8.925 8.310 -0.123 0.000 0.547 177 S N -0.260 115.399 115.700 -0.068 0.000 2.417 177 S HA 0.165 nan 4.470 nan 0.000 0.189 177 S C -0.728 174.020 174.600 0.246 0.000 1.005 177 S CA 0.119 58.392 58.200 0.122 0.000 1.116 177 S CB 2.058 65.422 63.200 0.274 0.000 1.343 177 S HN -0.216 8.007 8.310 -0.145 0.000 0.406 178 T N 2.882 117.443 114.554 0.011 0.000 2.698 178 T HA 0.379 nan 4.350 nan 0.000 0.295 178 T C -1.341 173.143 174.700 -0.360 0.000 1.007 178 T CA -0.603 61.445 62.100 -0.086 0.000 0.980 178 T CB 0.958 69.748 68.868 -0.130 0.000 1.036 178 T HN -0.039 8.173 8.240 -0.047 0.000 0.526 179 L N 0.384 121.293 121.223 -0.524 0.000 2.661 179 L HA 0.340 nan 4.340 nan 0.000 0.263 179 L C -2.233 174.387 176.870 -0.417 0.000 0.956 179 L CA 0.114 54.539 54.840 -0.692 0.000 0.918 179 L CB 2.813 43.995 42.059 -1.463 0.000 1.280 179 L HN -0.011 8.001 8.230 -0.364 0.000 0.416 180 T N 8.194 122.582 114.554 -0.276 0.000 2.929 180 T HA 0.763 nan 4.350 nan 0.000 0.284 180 T C -1.229 173.384 174.700 -0.146 0.000 1.014 180 T CA -0.142 61.844 62.100 -0.189 0.000 1.051 180 T CB 0.885 69.672 68.868 -0.134 0.000 1.028 180 T HN 0.270 8.355 8.240 -0.259 0.000 0.485 181 L N -1.670 119.487 121.223 -0.110 0.000 3.064 181 L HA 0.601 nan 4.340 nan 0.000 0.282 181 L C -1.259 175.599 176.870 -0.020 0.000 1.045 181 L CA -1.042 53.771 54.840 -0.046 0.000 0.986 181 L CB 2.091 44.148 42.059 -0.003 0.000 1.571 181 L HN -0.259 7.895 8.230 -0.127 0.000 0.377 182 T N 0.305 114.876 114.554 0.030 0.000 2.932 182 T HA -0.044 nan 4.350 nan 0.000 0.312 182 T C 0.068 174.812 174.700 0.073 0.000 1.071 182 T CA 0.669 62.795 62.100 0.044 0.000 1.128 182 T CB 0.211 69.116 68.868 0.062 0.000 0.984 182 T HN 0.441 8.709 8.240 0.047 0.000 0.549 183 K N 3.865 124.302 120.400 0.061 0.000 1.973 183 K HA -0.314 nan 4.320 nan 0.000 0.212 183 K C 1.730 178.442 176.600 0.186 0.000 1.047 183 K CA 3.732 60.078 56.287 0.099 0.000 0.937 183 K CB -0.088 32.452 32.500 0.066 0.000 0.721 183 K HN 0.409 8.683 8.250 0.039 0.000 0.440 184 D N -3.081 117.388 120.400 0.115 0.000 2.264 184 D HA -0.193 nan 4.640 nan 0.000 0.208 184 D C 1.867 178.206 176.300 0.066 0.000 0.966 184 D CA 2.731 56.783 54.000 0.087 0.000 0.864 184 D CB -1.315 39.510 40.800 0.041 0.000 0.933 184 D HN 0.124 8.542 8.370 0.080 0.000 0.499 185 E N -0.755 119.500 120.200 0.092 0.000 2.085 185 E HA -0.367 nan 4.350 nan 0.000 0.194 185 E C 1.489 178.169 176.600 0.134 0.000 0.994 185 E CA 2.816 59.260 56.400 0.074 0.000 0.801 185 E CB -0.427 29.357 29.700 0.139 0.000 0.743 185 E HN 0.030 8.425 8.360 0.102 0.026 0.453 186 Y N -1.010 119.369 120.300 0.131 0.000 2.181 186 Y HA -0.336 nan 4.550 nan 0.000 0.288 186 Y C 2.385 178.421 175.900 0.226 0.000 1.146 186 Y CA 2.951 61.210 58.100 0.265 0.000 1.164 186 Y CB 0.172 38.706 38.460 0.123 0.000 0.982 186 Y HN -0.684 7.796 8.280 0.338 0.003 0.515 187 E N -1.327 118.892 120.200 0.032 0.000 2.338 187 E HA -0.359 nan 4.350 nan 0.000 0.197 187 E C 2.241 178.760 176.600 -0.135 0.000 1.007 187 E CA 2.527 58.872 56.400 -0.092 0.000 0.849 187 E CB -0.466 29.243 29.700 0.014 0.000 0.774 187 E HN -0.404 7.969 8.360 0.195 0.104 0.506 188 R N -3.725 116.647 120.500 -0.213 0.000 2.240 188 R HA -0.140 nan 4.340 nan 0.000 0.203 188 R C 0.409 176.446 176.300 -0.439 0.000 1.011 188 R CA 1.039 56.933 56.100 -0.345 0.000 1.007 188 R CB 0.450 30.478 30.300 -0.454 0.000 0.911 188 R HN -0.263 7.723 8.270 -0.179 0.177 0.468 189 H N -3.125 115.909 119.070 -0.060 0.000 2.676 189 H HA 0.318 nan 4.556 nan 0.000 0.352 189 H C -1.691 173.485 175.328 -0.255 0.000 1.193 189 H CA -1.949 54.000 56.048 -0.166 0.000 1.243 189 H CB 2.611 32.249 29.762 -0.205 0.000 1.751 189 H HN -0.452 7.519 8.280 -0.225 0.174 0.567 190 N N -0.800 117.774 118.700 -0.211 0.000 3.048 190 N HA 0.013 nan 4.740 nan 0.000 0.225 190 N C -0.554 174.700 175.510 -0.427 0.000 1.103 190 N CA -0.089 52.821 53.050 -0.234 0.000 1.182 190 N CB 2.769 41.174 38.487 -0.136 0.000 1.553 190 N HN -0.509 8.176 8.380 -0.201 -0.426 0.584 191 S N 1.004 116.451 115.700 -0.422 0.000 2.430 191 S HA -0.069 nan 4.470 nan 0.000 0.282 191 S C -0.062 174.133 174.600 -0.674 0.000 1.186 191 S CA 0.035 57.953 58.200 -0.470 0.000 1.060 191 S CB 0.119 63.160 63.200 -0.265 0.000 0.966 191 S HN -0.571 7.677 8.310 -0.313 -0.126 0.501 192 Y N 8.787 128.705 120.300 -0.638 0.000 2.404 192 Y HA 0.077 nan 4.550 nan 0.000 0.344 192 Y C -0.653 175.103 175.900 -0.239 0.000 0.970 192 Y CA -0.518 57.341 58.100 -0.401 0.000 1.180 192 Y CB 0.558 38.784 38.460 -0.389 0.000 1.138 192 Y HN 0.076 7.724 8.280 -1.053 0.000 0.510 193 T N 6.561 121.110 114.554 -0.007 0.000 2.749 193 T HA 0.236 nan 4.350 nan 0.000 0.287 193 T C -2.080 172.568 174.700 -0.086 0.000 0.970 193 T CA 0.023 62.099 62.100 -0.040 0.000 0.980 193 T CB 0.314 69.144 68.868 -0.063 0.000 0.924 193 T HN 0.296 8.533 8.240 -0.004 0.000 0.456 194 c N 7.693 126.156 118.600 -0.229 0.000 2.494 194 c HA 0.327 nan 4.570 nan 0.000 0.424 194 c C -0.523 173.348 174.090 -0.365 0.000 1.188 194 c CA -2.006 53.987 56.329 -0.559 0.000 1.620 194 c CB -1.332 40.688 42.510 -0.817 0.000 1.706 194 c HN 0.559 8.700 8.230 -0.149 0.000 0.543 195 E N 3.995 124.052 120.200 -0.237 0.000 2.422 195 E HA -0.018 nan 4.350 nan 0.000 0.260 195 E C -2.217 174.285 176.600 -0.164 0.000 1.108 195 E CA 0.694 57.003 56.400 -0.152 0.000 0.943 195 E CB 1.920 31.568 29.700 -0.087 0.000 0.961 195 E HN -0.123 8.118 8.360 -0.198 0.000 0.443 196 A N 2.415 125.163 122.820 -0.119 0.000 2.513 196 A HA 0.450 nan 4.320 nan 0.000 0.296 196 A C -2.771 174.773 177.584 -0.067 0.000 1.052 196 A CA -0.261 51.709 52.037 -0.111 0.000 0.714 196 A CB 3.395 22.303 19.000 -0.153 0.000 1.279 196 A HN -0.110 7.982 8.150 -0.096 0.000 0.397 197 T N 5.424 119.951 114.554 -0.045 0.000 2.864 197 T HA 0.481 nan 4.350 nan 0.000 0.310 197 T C -1.201 173.504 174.700 0.008 0.000 1.040 197 T CA -0.857 61.235 62.100 -0.013 0.000 0.977 197 T CB 0.456 69.316 68.868 -0.013 0.000 0.976 197 T HN 0.201 8.411 8.240 -0.051 0.000 0.459 198 H N 7.784 126.811 119.070 -0.071 0.000 2.669 198 H HA 0.436 nan 4.556 nan 0.000 0.318 198 H C -0.829 174.494 175.328 -0.008 0.000 1.429 198 H CA -0.967 55.047 56.048 -0.056 0.000 1.460 198 H CB 2.445 32.158 29.762 -0.082 0.000 1.784 198 H HN 0.288 8.628 8.280 0.101 0.000 0.750 199 K N 0.840 121.120 120.400 -0.199 0.000 2.029 199 K HA -0.078 nan 4.320 nan 0.000 0.205 199 K C 1.166 177.868 176.600 0.171 0.000 1.042 199 K CA 1.307 57.582 56.287 -0.021 0.000 0.949 199 K CB 0.186 32.626 32.500 -0.100 0.000 0.740 199 K HN 0.471 8.035 8.250 -1.143 0.000 0.442 200 T N -2.059 112.726 114.554 0.385 0.000 2.515 200 T HA -0.343 nan 4.350 nan 0.000 0.246 200 T C 1.006 175.785 174.700 0.130 0.000 1.268 200 T CA 2.124 64.368 62.100 0.240 0.000 1.136 200 T CB -0.537 68.448 68.868 0.195 0.000 0.847 200 T HN -0.365 8.312 8.240 0.728 0.000 0.442 201 S N 2.273 118.041 115.700 0.112 0.000 2.465 201 S HA 0.119 nan 4.470 nan 0.000 0.279 201 S C 0.927 175.558 174.600 0.053 0.000 1.201 201 S CA -0.611 57.626 58.200 0.061 0.000 1.053 201 S CB 0.729 63.951 63.200 0.036 0.000 0.953 201 S HN -0.057 8.339 8.310 0.143 0.000 0.488 202 T N 1.727 116.303 114.554 0.038 0.000 2.881 202 T HA -0.062 nan 4.350 nan 0.000 0.270 202 T C 0.758 175.469 174.700 0.018 0.000 1.068 202 T CA 0.852 62.968 62.100 0.027 0.000 1.131 202 T CB -0.003 68.877 68.868 0.021 0.000 0.871 202 T HN 0.344 8.606 8.240 0.036 0.000 0.479 203 S N 2.971 118.680 115.700 0.015 0.000 2.646 203 S HA 0.432 nan 4.470 nan 0.000 0.276 203 S C -2.019 172.583 174.600 0.004 0.000 1.222 203 S CA -2.814 55.390 58.200 0.006 0.000 1.014 203 S CB 0.505 63.706 63.200 0.002 0.000 0.991 203 S HN -0.482 7.808 8.310 0.019 0.031 0.533 204 P HA 0.236 nan 4.420 nan 0.000 0.277 204 P C -1.479 175.806 177.300 -0.024 0.000 1.240 204 P CA -0.379 62.712 63.100 -0.015 0.000 0.798 204 P CB 0.668 32.355 31.700 -0.022 0.000 0.979 205 I N 3.153 123.702 120.570 -0.036 0.000 2.312 205 I HA 0.113 nan 4.170 nan 0.000 0.290 205 I C -1.048 175.030 176.117 -0.065 0.000 1.008 205 I CA -0.663 60.609 61.300 -0.047 0.000 1.226 205 I CB 0.340 38.307 38.000 -0.055 0.000 1.371 205 I HN 0.423 8.609 8.210 -0.039 0.000 0.468 206 V N 5.381 125.261 119.914 -0.057 0.000 3.166 206 V HA 0.203 nan 4.120 nan 0.000 0.317 206 V C -1.708 174.351 176.094 -0.059 0.000 1.136 206 V CA -1.923 60.336 62.300 -0.069 0.000 1.035 206 V CB 1.802 33.591 31.823 -0.057 0.000 1.110 206 V HN 0.265 8.428 8.190 -0.045 0.000 0.450 207 K N -0.008 120.355 120.400 -0.061 0.000 2.636 207 K HA 0.206 nan 4.320 nan 0.000 0.268 207 K C -1.945 174.653 176.600 -0.004 0.000 0.958 207 K CA -0.659 55.610 56.287 -0.031 0.000 0.875 207 K CB 2.942 35.419 32.500 -0.037 0.000 1.382 207 K HN -0.168 8.036 8.250 -0.078 0.000 0.405 208 S N 0.784 116.521 115.700 0.063 0.000 3.127 208 S HA 0.730 nan 4.470 nan 0.000 0.314 208 S C -1.929 172.869 174.600 0.331 0.000 1.238 208 S CA -0.660 57.632 58.200 0.153 0.000 1.074 208 S CB 2.137 65.339 63.200 0.003 0.000 1.417 208 S HN 0.120 8.464 8.310 0.056 0.000 0.597 209 F N -4.520 115.474 119.950 0.073 0.000 2.799 209 F HA 0.238 nan 4.527 nan 0.000 0.316 209 F C -1.612 174.241 175.800 0.089 0.000 1.155 209 F CA -0.060 57.986 58.000 0.077 0.000 0.916 209 F CB 0.651 39.713 39.000 0.104 0.000 1.294 209 F HN -0.493 7.736 8.300 -0.118 0.000 0.447 210 N N 1.242 120.067 118.700 0.208 0.000 2.197 210 N HA -0.082 nan 4.740 nan 0.000 0.184 210 N C 0.435 176.029 175.510 0.140 0.000 1.030 210 N CA 1.906 55.002 53.050 0.077 0.000 0.851 210 N CB 0.465 39.010 38.487 0.097 0.000 1.003 210 N HN 0.438 9.019 8.380 0.336 0.000 0.430 211 R N -5.230 115.538 120.500 0.446 0.000 2.541 211 R HA -0.214 nan 4.340 nan 0.000 0.394 211 R C -1.484 174.952 176.300 0.226 0.000 0.315 211 R CA 1.381 57.752 56.100 0.452 0.000 1.416 211 R CB -1.676 28.778 30.300 0.256 0.000 1.875 211 R HN 0.108 8.700 8.270 0.537 0.000 0.241 212 N N -1.863 116.928 118.700 0.151 0.000 2.322 212 N HA -0.008 nan 4.740 nan 0.000 0.216 212 N C -0.335 175.229 175.510 0.090 0.000 1.144 212 N CA -0.055 53.050 53.050 0.091 0.000 0.830 212 N CB -0.326 38.193 38.487 0.054 0.000 1.034 212 N HN 0.050 8.416 8.380 0.149 0.103 0.484 213 E N 0.896 121.168 120.200 0.121 0.000 1.924 213 E HA -0.010 nan 4.350 nan 0.000 0.261 213 E C -0.539 176.098 176.600 0.062 0.000 1.088 213 E CA -0.914 55.538 56.400 0.086 0.000 0.909 213 E CB -2.131 27.628 29.700 0.097 0.000 1.112 213 E HN 0.116 8.447 8.360 0.173 0.133 0.425 214 C N 0.000 119.329 119.300 0.048 0.000 2.653 214 C HA 0.000 nan 4.460 nan 0.000 0.325 214 C CA 0.000 59.041 59.018 0.039 0.000 1.963 214 C CB 0.000 27.756 27.740 0.027 0.000 2.134 214 C HN 0.000 8.257 8.230 0.046 0.000 0.568