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 2fr6_1_A DATA FIRST_RESID 10 DATA SEQUENCE VEPEHVQRLL LSSREAKKSA YCPYSRFPVG AALLTGDGRI FSGCNIENAC DATA SEQUENCE YPLGVCAERT AIQKAISEGY KDFRAIAISS DLQEEFISPC GACRQVMREF DATA SEQUENCE GTDWAVYMTK PDGTFVVRTV QELLPASFGP EDLQKIQ 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.249 176.094 0.259 0.000 1.182 10 V CA 0.000 62.593 62.300 0.488 0.000 1.235 10 V CB 0.000 31.905 31.823 0.137 0.000 1.184 11 E N -0.003 120.279 120.200 0.137 0.000 2.676 11 E HA 0.341 4.691 4.350 -0.000 0.000 0.225 11 E C -2.312 174.304 176.600 0.026 0.000 0.944 11 E CA -0.880 55.559 56.400 0.065 0.000 1.156 11 E CB 0.335 30.070 29.700 0.059 0.000 1.117 11 E HN 0.499 nan 8.360 nan 0.000 0.523 12 P HA -0.046 nan 4.420 nan 0.000 0.268 12 P C 0.543 177.835 177.300 -0.013 0.000 1.208 12 P CA 0.126 63.252 63.100 0.042 0.000 0.777 12 P CB 0.914 32.681 31.700 0.112 0.000 0.875 13 E N 1.656 121.885 120.200 0.048 0.000 2.070 13 E HA -0.326 4.023 4.350 -0.000 0.000 0.197 13 E C 1.678 178.275 176.600 -0.005 0.000 1.004 13 E CA 1.379 57.793 56.400 0.023 0.000 0.805 13 E CB -0.265 29.463 29.700 0.047 0.000 0.744 13 E HN 0.628 nan 8.360 nan 0.000 0.451 14 H N -0.558 118.482 119.070 -0.049 0.000 2.456 14 H HA -0.058 4.498 4.556 -0.000 0.000 0.296 14 H C 2.024 177.254 175.328 -0.163 0.000 1.079 14 H CA 1.306 57.304 56.048 -0.082 0.000 1.322 14 H CB -0.503 29.227 29.762 -0.053 0.000 1.388 14 H HN 0.104 nan 8.280 nan 0.000 0.538 15 V N 1.707 121.139 119.914 -0.803 0.000 2.379 15 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 15 V C 2.801 178.638 176.094 -0.428 0.000 1.044 15 V CA 1.882 63.717 62.300 -0.775 0.000 1.036 15 V CB -0.531 30.930 31.823 -0.604 0.000 0.664 15 V HN 0.372 nan 8.190 nan 0.000 0.453 16 Q N -0.275 119.380 119.800 -0.241 0.000 2.096 16 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 16 Q C 2.487 178.405 176.000 -0.135 0.000 0.982 16 Q CA 1.722 57.444 55.803 -0.135 0.000 0.850 16 Q CB -0.264 28.432 28.738 -0.070 0.000 0.901 16 Q HN 0.571 nan 8.270 nan 0.000 0.422 17 R N 0.333 120.754 120.500 -0.132 0.000 2.081 17 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 17 R C 2.370 178.589 176.300 -0.134 0.000 1.131 17 R CA 1.116 57.153 56.100 -0.105 0.000 0.960 17 R CB -0.374 29.883 30.300 -0.072 0.000 0.856 17 R HN 0.245 nan 8.270 nan 0.000 0.436 18 L N 0.643 121.743 121.223 -0.205 0.000 2.017 18 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 18 L C 2.397 179.150 176.870 -0.195 0.000 1.073 18 L CA 1.328 56.032 54.840 -0.227 0.000 0.745 18 L CB -0.399 41.418 42.059 -0.403 0.000 0.894 18 L HN 0.228 nan 8.230 nan 0.000 0.432 19 L N -1.220 119.871 121.223 -0.220 0.000 2.046 19 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 19 L C 2.531 179.358 176.870 -0.072 0.000 1.077 19 L CA 0.790 55.552 54.840 -0.130 0.000 0.747 19 L CB -0.519 41.480 42.059 -0.099 0.000 0.896 19 L HN 0.237 nan 8.230 nan 0.000 0.432 20 L N -0.457 120.722 121.223 -0.073 0.000 2.056 20 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 20 L C 2.723 179.563 176.870 -0.051 0.000 1.078 20 L CA 1.602 56.411 54.840 -0.051 0.000 0.749 20 L CB -0.825 41.205 42.059 -0.050 0.000 0.901 20 L HN 0.108 nan 8.230 nan 0.000 0.433 21 S N -1.505 114.158 115.700 -0.062 0.000 2.368 21 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 21 S C 2.193 176.767 174.600 -0.043 0.000 1.029 21 S CA 1.398 59.564 58.200 -0.056 0.000 0.988 21 S CB -0.346 62.814 63.200 -0.067 0.000 0.838 21 S HN 0.479 nan 8.310 nan 0.000 0.462 22 S N 1.287 116.960 115.700 -0.045 0.000 2.356 22 S HA -0.121 4.349 4.470 -0.000 0.000 0.223 22 S C 2.020 176.606 174.600 -0.023 0.000 1.032 22 S CA 1.182 59.365 58.200 -0.028 0.000 1.005 22 S CB -0.255 62.929 63.200 -0.027 0.000 0.867 22 S HN 0.452 nan 8.310 nan 0.000 0.449 23 R N 0.398 120.882 120.500 -0.026 0.000 2.081 23 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 23 R C 2.331 178.615 176.300 -0.028 0.000 1.131 23 R CA 1.874 57.960 56.100 -0.024 0.000 0.960 23 R CB -0.397 29.891 30.300 -0.020 0.000 0.856 23 R HN 0.450 nan 8.270 nan 0.000 0.436 24 E N 0.360 120.543 120.200 -0.028 0.000 2.106 24 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 24 E C 1.629 178.215 176.600 -0.023 0.000 0.984 24 E CA 1.606 57.990 56.400 -0.027 0.000 0.806 24 E CB -0.195 29.487 29.700 -0.030 0.000 0.750 24 E HN 0.409 nan 8.360 nan 0.000 0.458 25 A N 0.946 123.754 122.820 -0.021 0.000 2.019 25 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 25 A C 2.140 179.718 177.584 -0.009 0.000 1.164 25 A CA 1.733 53.763 52.037 -0.012 0.000 0.644 25 A CB -0.639 18.357 19.000 -0.007 0.000 0.805 25 A HN 0.282 nan 8.150 nan 0.000 0.449 26 K N 0.170 120.559 120.400 -0.019 0.000 2.211 26 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 26 K C 1.697 178.281 176.600 -0.027 0.000 1.047 26 K CA 1.555 57.825 56.287 -0.029 0.000 0.935 26 K CB -0.141 32.329 32.500 -0.049 0.000 0.728 26 K HN 0.500 nan 8.250 nan 0.000 0.452 27 K N -0.312 120.075 120.400 -0.022 0.000 2.283 27 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 27 K C 1.645 178.243 176.600 -0.004 0.000 1.048 27 K CA 1.204 57.480 56.287 -0.018 0.000 0.948 27 K CB 0.148 32.637 32.500 -0.017 0.000 0.742 27 K HN 0.019 nan 8.250 nan 0.000 0.458 28 S N 0.733 116.437 115.700 0.006 0.000 2.558 28 S HA 0.138 4.608 4.470 -0.000 0.000 0.217 28 S C 0.506 175.136 174.600 0.049 0.000 0.975 28 S CA -0.247 57.968 58.200 0.024 0.000 0.912 28 S CB 0.207 63.420 63.200 0.022 0.000 0.776 28 S HN 0.348 nan 8.310 nan 0.000 0.526 29 A N 1.604 124.445 122.820 0.036 0.000 2.587 29 A HA 0.109 4.429 4.320 -0.000 0.000 0.235 29 A C -0.337 177.301 177.584 0.089 0.000 1.044 29 A CA 0.487 52.556 52.037 0.053 0.000 0.754 29 A CB -0.327 18.679 19.000 0.009 0.000 0.968 29 A HN 0.467 nan 8.150 nan 0.000 0.509 30 Y N 3.167 123.465 120.300 -0.003 0.000 2.721 30 Y HA 0.434 4.983 4.550 -0.000 0.000 0.328 30 Y C 0.231 176.125 175.900 -0.010 0.000 1.003 30 Y CA -1.251 56.841 58.100 -0.012 0.000 1.275 30 Y CB 0.932 39.395 38.460 0.005 0.000 1.097 30 Y HN 0.859 nan 8.280 nan 0.000 0.514 31 C N 5.503 124.573 119.300 -0.384 0.000 3.359 31 C HA 0.405 4.864 4.460 -0.000 0.000 0.194 31 C C -1.707 173.038 174.990 -0.409 0.000 1.659 31 C CA -1.544 57.285 59.018 -0.316 0.000 1.338 31 C CB -0.148 27.533 27.740 -0.098 0.000 2.109 31 C HN 0.623 nan 8.230 nan 0.000 0.518 32 P HA -0.097 nan 4.420 nan 0.000 0.226 32 P C 0.795 177.750 177.300 -0.576 0.000 1.153 32 P CA 1.340 64.044 63.100 -0.660 0.000 0.777 32 P CB 0.071 31.268 31.700 -0.838 0.000 0.794 33 Y N 0.964 121.163 120.300 -0.169 0.000 2.262 33 Y HA -0.043 4.507 4.550 -0.000 0.000 0.295 33 Y C 2.962 178.804 175.900 -0.095 0.000 1.121 33 Y CA 1.379 59.419 58.100 -0.100 0.000 1.144 33 Y CB -0.792 37.571 38.460 -0.161 0.000 1.043 33 Y HN 0.035 nan 8.280 nan 0.000 0.528 34 S N -0.717 114.981 115.700 -0.003 0.000 2.486 34 S HA 0.042 4.512 4.470 -0.000 0.000 0.220 34 S C 0.870 175.505 174.600 0.059 0.000 1.011 34 S CA -0.155 58.053 58.200 0.013 0.000 0.921 34 S CB 0.035 63.230 63.200 -0.010 0.000 0.785 34 S HN 0.284 nan 8.310 nan 0.000 0.517 35 R N -0.188 120.316 120.500 0.006 0.000 3.641 35 R HA -0.158 4.182 4.340 -0.000 0.000 0.286 35 R C -0.832 175.512 176.300 0.074 0.000 1.153 35 R CA 0.693 56.793 56.100 0.000 0.000 0.775 35 R CB -2.933 27.366 30.300 -0.001 0.000 1.215 35 R HN 0.632 nan 8.270 nan 0.000 0.474 36 F N 2.474 122.386 119.950 -0.063 0.000 2.451 36 F HA 0.392 4.919 4.527 -0.000 0.000 0.367 36 F C -1.924 173.852 175.800 -0.041 0.000 1.100 36 F CA -2.421 55.553 58.000 -0.043 0.000 1.171 36 F CB 1.228 40.206 39.000 -0.037 0.000 1.405 36 F HN -0.152 nan 8.300 nan 0.000 0.482 37 P HA 0.213 nan 4.420 nan 0.000 0.276 37 P C -1.173 176.008 177.300 -0.199 0.000 1.230 37 P CA 0.014 63.024 63.100 -0.150 0.000 0.776 37 P CB 2.202 33.820 31.700 -0.137 0.000 0.888 38 V N 2.581 122.462 119.914 -0.056 0.000 2.760 38 V HA 0.716 4.836 4.120 -0.000 0.000 0.309 38 V C 0.514 176.609 176.094 0.001 0.000 1.077 38 V CA -0.539 61.748 62.300 -0.021 0.000 0.910 38 V CB 2.190 34.064 31.823 0.085 0.000 1.008 38 V HN 0.820 nan 8.190 nan 0.000 0.424 39 G N 2.022 110.819 108.800 -0.005 0.000 2.481 39 G HA2 0.887 4.847 3.960 -0.000 0.000 0.315 39 G HA3 0.887 4.847 3.960 -0.000 0.000 0.315 39 G C -1.003 173.905 174.900 0.013 0.000 1.231 39 G CA -0.296 44.806 45.100 0.003 0.000 0.968 39 G HN 1.215 nan 8.290 nan 0.000 0.482 40 A N -0.375 122.454 122.820 0.015 0.000 2.515 40 A HA 0.951 5.271 4.320 -0.000 0.000 0.298 40 A C -0.584 177.006 177.584 0.010 0.000 1.059 40 A CA -0.197 51.851 52.037 0.019 0.000 0.698 40 A CB 1.862 20.879 19.000 0.028 0.000 1.289 40 A HN 2.182 nan 8.150 nan 0.000 0.404 41 A N 1.088 123.913 122.820 0.008 0.000 2.385 41 A HA 0.634 4.954 4.320 -0.000 0.000 0.290 41 A C -1.374 176.222 177.584 0.021 0.000 1.094 41 A CA -0.363 51.673 52.037 -0.001 0.000 0.729 41 A CB 0.906 19.885 19.000 -0.034 0.000 1.194 41 A HN 1.676 nan 8.150 nan 0.000 0.442 42 L N 3.151 124.395 121.223 0.035 0.000 2.282 42 L HA 0.720 5.060 4.340 -0.000 0.000 0.288 42 L C -0.999 175.917 176.870 0.077 0.000 1.033 42 L CA -0.693 54.173 54.840 0.043 0.000 0.807 42 L CB 1.329 43.334 42.059 -0.091 0.000 1.209 42 L HN 0.638 nan 8.230 nan 0.000 0.423 43 L N 5.529 126.818 121.223 0.110 0.000 2.272 43 L HA 0.588 4.928 4.340 -0.000 0.000 0.289 43 L C 0.378 177.345 176.870 0.161 0.000 1.032 43 L CA 0.152 55.059 54.840 0.111 0.000 0.810 43 L CB 1.204 43.331 42.059 0.114 0.000 1.205 43 L HN 0.881 nan 8.230 nan 0.000 0.422 44 T N 1.110 115.767 114.554 0.171 0.000 2.824 44 T HA 0.429 4.779 4.350 -0.000 0.000 0.277 44 T C 1.263 176.035 174.700 0.121 0.000 0.975 44 T CA -0.144 62.087 62.100 0.218 0.000 0.966 44 T CB 1.004 70.045 68.868 0.289 0.000 1.054 44 T HN 0.656 nan 8.240 nan 0.000 0.533 45 G N 0.665 109.519 108.800 0.089 0.000 2.422 45 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 45 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 45 G C 1.022 175.949 174.900 0.045 0.000 1.146 45 G CA 0.982 46.106 45.100 0.041 0.000 0.769 45 G HN 0.938 nan 8.290 nan 0.000 0.547 46 D N -0.891 119.558 120.400 0.082 0.000 2.328 46 D HA 0.269 4.909 4.640 -0.000 0.000 0.226 46 D C 1.613 177.940 176.300 0.045 0.000 1.066 46 D CA 0.595 54.635 54.000 0.067 0.000 0.861 46 D CB -0.398 40.465 40.800 0.105 0.000 0.912 46 D HN 0.505 nan 8.370 nan 0.000 0.521 47 G N 0.215 109.036 108.800 0.034 0.000 2.176 47 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.232 47 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.232 47 G C 0.296 175.176 174.900 -0.033 0.000 0.986 47 G CA -0.066 45.037 45.100 0.005 0.000 0.643 47 G HN 0.609 nan 8.290 nan 0.000 0.522 48 R N 0.304 120.771 120.500 -0.054 0.000 2.490 48 R HA 0.672 5.012 4.340 -0.000 0.000 0.278 48 R C -0.070 176.093 176.300 -0.229 0.000 1.069 48 R CA -0.401 55.573 56.100 -0.209 0.000 1.080 48 R CB 0.250 30.331 30.300 -0.366 0.000 1.030 48 R HN 0.244 nan 8.270 nan 0.000 0.491 49 I N 4.401 124.760 120.570 -0.351 0.000 2.433 49 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 49 I C -1.000 174.842 176.117 -0.459 0.000 1.001 49 I CA -0.686 60.460 61.300 -0.256 0.000 1.119 49 I CB 1.478 39.383 38.000 -0.158 0.000 1.289 49 I HN 0.506 nan 8.210 nan 0.000 0.438 50 F N 3.990 123.857 119.950 -0.138 0.000 2.467 50 F HA 0.386 4.913 4.527 -0.000 0.000 0.336 50 F C 0.622 176.362 175.800 -0.100 0.000 1.123 50 F CA -0.524 57.397 58.000 -0.133 0.000 0.964 50 F CB 2.017 40.919 39.000 -0.163 0.000 1.136 50 F HN 0.400 nan 8.300 nan 0.000 0.447 51 S N 1.817 117.555 115.700 0.063 0.000 2.690 51 S HA 0.984 5.454 4.470 -0.000 0.000 0.291 51 S C -0.246 174.380 174.600 0.043 0.000 1.138 51 S CA -0.439 57.778 58.200 0.029 0.000 1.013 51 S CB 1.920 65.116 63.200 -0.006 0.000 1.053 51 S HN 0.990 nan 8.310 nan 0.000 0.539 52 G N -0.894 107.923 108.800 0.027 0.000 2.677 52 G HA2 0.618 4.578 3.960 -0.000 0.000 0.291 52 G HA3 0.618 4.578 3.960 -0.000 0.000 0.291 52 G C -0.850 174.068 174.900 0.029 0.000 1.435 52 G CA -0.260 44.858 45.100 0.030 0.000 0.826 52 G HN 1.753 nan 8.290 nan 0.000 0.491 53 C N -0.023 119.300 119.300 0.037 0.000 3.241 53 C HA 0.840 5.300 4.460 -0.000 0.000 0.312 53 C C -0.394 174.632 174.990 0.061 0.000 1.350 53 C CA -1.437 57.607 59.018 0.043 0.000 1.415 53 C CB 1.363 29.128 27.740 0.041 0.000 1.770 53 C HN 0.997 nan 8.230 nan 0.000 0.466 54 N N 0.709 119.451 118.700 0.070 0.000 2.530 54 N HA 0.512 5.252 4.740 -0.000 0.000 0.273 54 N C -1.041 174.539 175.510 0.118 0.000 1.173 54 N CA -0.268 52.834 53.050 0.087 0.000 0.967 54 N CB 0.602 39.145 38.487 0.092 0.000 1.109 54 N HN 0.862 nan 8.380 nan 0.000 0.453 55 I N 0.649 121.304 120.570 0.142 0.000 2.493 55 I HA 0.163 4.332 4.170 -0.000 0.000 0.279 55 I C 0.136 176.407 176.117 0.258 0.000 1.045 55 I CA -0.567 60.877 61.300 0.239 0.000 1.106 55 I CB 1.236 39.334 38.000 0.164 0.000 1.216 55 I HN 0.432 nan 8.210 nan 0.000 0.459 56 E N 4.709 125.102 120.200 0.321 0.000 2.385 56 E HA 0.357 4.707 4.350 -0.000 0.000 0.254 56 E C -0.464 176.385 176.600 0.416 0.000 1.228 56 E CA -0.755 55.807 56.400 0.270 0.000 0.956 56 E CB 1.160 30.986 29.700 0.211 0.000 1.116 56 E HN 0.430 nan 8.360 nan 0.000 0.507 57 N N -1.064 117.801 118.700 0.275 0.000 2.277 57 N HA 0.174 4.913 4.740 -0.000 0.000 0.286 57 N C -0.041 175.425 175.510 -0.073 0.000 1.140 57 N CA 0.027 53.214 53.050 0.228 0.000 0.799 57 N CB 1.883 40.450 38.487 0.132 0.000 1.596 57 N HN 0.457 nan 8.380 nan 0.000 0.473 58 A N 1.845 124.638 122.820 -0.046 0.000 1.927 58 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 58 A C 1.224 178.695 177.584 -0.188 0.000 1.185 58 A CA 1.271 53.146 52.037 -0.269 0.000 0.639 58 A CB -0.628 18.382 19.000 0.017 0.000 0.820 58 A HN 0.623 nan 8.150 nan 0.000 0.451 59 C N -0.165 119.106 119.300 -0.047 0.000 2.227 59 C HA 0.530 4.989 4.460 -0.000 0.000 0.333 59 C C 1.444 176.490 174.990 0.093 0.000 1.145 59 C CA -0.934 58.077 59.018 -0.012 0.000 1.643 59 C CB -2.371 25.366 27.740 -0.005 0.000 2.185 59 C HN 0.630 nan 8.230 nan 0.000 0.497 60 Y N 3.592 123.798 120.300 -0.158 0.000 2.096 60 Y HA -0.236 4.314 4.550 -0.000 0.000 0.276 60 Y C -0.062 175.810 175.900 -0.046 0.000 1.209 60 Y CA 1.534 59.570 58.100 -0.108 0.000 1.137 60 Y CB -1.185 37.220 38.460 -0.093 0.000 0.956 60 Y HN 0.574 nan 8.280 nan 0.000 0.506 61 P HA -0.166 nan 4.420 nan 0.000 0.221 61 P C 0.732 178.066 177.300 0.056 0.000 1.145 61 P CA 1.283 64.427 63.100 0.072 0.000 0.795 61 P CB -0.059 31.666 31.700 0.043 0.000 0.775 62 L N -1.942 119.318 121.223 0.061 0.000 2.611 62 L HA 0.226 4.566 4.340 -0.000 0.000 0.229 62 L C 1.506 178.417 176.870 0.068 0.000 1.137 62 L CA 0.097 54.971 54.840 0.056 0.000 0.901 62 L CB -1.040 41.051 42.059 0.053 0.000 1.098 62 L HN -0.113 nan 8.230 nan 0.000 0.456 63 G N -1.079 107.761 108.800 0.067 0.000 2.616 63 G HA2 0.416 4.376 3.960 -0.000 0.000 0.268 63 G HA3 0.416 4.376 3.960 -0.000 0.000 0.268 63 G C -1.000 173.940 174.900 0.066 0.000 1.213 63 G CA -0.148 44.998 45.100 0.078 0.000 0.926 63 G HN -0.095 nan 8.290 nan 0.000 0.523 64 V N -1.078 118.880 119.914 0.074 0.000 2.925 64 V HA 0.485 4.605 4.120 -0.000 0.000 0.311 64 V C -0.197 175.936 176.094 0.065 0.000 1.104 64 V CA -0.902 61.436 62.300 0.064 0.000 0.954 64 V CB 1.524 33.384 31.823 0.062 0.000 1.022 64 V HN 0.978 nan 8.190 nan 0.000 0.427 65 C N 4.088 123.423 119.300 0.057 0.000 2.520 65 C HA 0.568 5.028 4.460 -0.000 0.000 0.376 65 C C 2.073 177.099 174.990 0.059 0.000 1.268 65 C CA 0.305 59.359 59.018 0.061 0.000 2.414 65 C CB 0.882 28.655 27.740 0.055 0.000 2.521 65 C HN 1.126 nan 8.230 nan 0.000 0.618 66 A N 1.348 124.206 122.820 0.062 0.000 1.883 66 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 66 A C 1.887 179.495 177.584 0.040 0.000 1.186 66 A CA 2.040 54.108 52.037 0.051 0.000 0.624 66 A CB -0.577 18.453 19.000 0.050 0.000 0.822 66 A HN 0.942 nan 8.150 nan 0.000 0.444 67 E N -0.217 120.008 120.200 0.043 0.000 2.058 67 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 67 E C 2.209 178.827 176.600 0.030 0.000 0.997 67 E CA 1.650 58.071 56.400 0.036 0.000 0.801 67 E CB -0.233 29.490 29.700 0.039 0.000 0.746 67 E HN 0.611 nan 8.360 nan 0.000 0.450 68 R N -0.170 120.355 120.500 0.042 0.000 2.115 68 R HA 0.010 4.350 4.340 -0.000 0.000 0.226 68 R C 2.262 178.574 176.300 0.021 0.000 1.100 68 R CA 1.400 57.526 56.100 0.044 0.000 0.980 68 R CB -0.261 30.076 30.300 0.062 0.000 0.875 68 R HN 0.131 nan 8.270 nan 0.000 0.445 69 T N 1.040 115.608 114.554 0.024 0.000 2.746 69 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 69 T C 1.957 176.654 174.700 -0.005 0.000 1.039 69 T CA 1.502 63.614 62.100 0.019 0.000 1.142 69 T CB -0.186 68.702 68.868 0.033 0.000 0.866 69 T HN 0.371 nan 8.240 nan 0.000 0.444 70 A N 1.107 123.920 122.820 -0.012 0.000 1.877 70 A HA -0.012 4.307 4.320 -0.000 0.000 0.216 70 A C 2.287 179.780 177.584 -0.151 0.000 1.186 70 A CA 1.254 53.269 52.037 -0.035 0.000 0.620 70 A CB -0.796 18.193 19.000 -0.019 0.000 0.822 70 A HN 0.510 nan 8.150 nan 0.000 0.443 71 I N -0.434 120.029 120.570 -0.178 0.000 2.179 71 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 71 I C 2.804 178.779 176.117 -0.236 0.000 1.088 71 I CA 1.700 62.812 61.300 -0.314 0.000 1.357 71 I CB -0.481 37.424 38.000 -0.159 0.000 1.051 71 I HN 0.444 nan 8.210 nan 0.000 0.409 72 Q N 0.497 120.230 119.800 -0.112 0.000 2.124 72 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 72 Q C 2.214 178.148 176.000 -0.110 0.000 0.977 72 Q CA 1.507 57.267 55.803 -0.073 0.000 0.850 72 Q CB -0.189 28.542 28.738 -0.011 0.000 0.901 72 Q HN 0.415 nan 8.270 nan 0.000 0.429 73 K N 0.714 121.039 120.400 -0.124 0.000 2.002 73 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 73 K C 2.118 178.513 176.600 -0.342 0.000 1.048 73 K CA 1.246 57.461 56.287 -0.120 0.000 0.930 73 K CB -0.209 32.287 32.500 -0.008 0.000 0.714 73 K HN 0.172 nan 8.250 nan 0.000 0.438 74 A N 1.351 123.743 122.820 -0.714 0.000 1.865 74 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 74 A C 2.150 179.486 177.584 -0.413 0.000 1.191 74 A CA 1.860 53.154 52.037 -1.239 0.000 0.623 74 A CB -0.723 17.637 19.000 -1.067 0.000 0.826 74 A HN 0.391 nan 8.150 nan 0.000 0.444 75 I N 0.712 121.143 120.570 -0.232 0.000 2.226 75 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 75 I C 2.838 178.906 176.117 -0.081 0.000 1.100 75 I CA 1.614 62.830 61.300 -0.140 0.000 1.374 75 I CB -0.225 37.661 38.000 -0.189 0.000 1.057 75 I HN 0.520 nan 8.210 nan 0.000 0.413 76 S N 0.176 115.832 115.700 -0.073 0.000 2.442 76 S HA -0.165 4.305 4.470 -0.000 0.000 0.236 76 S C 1.493 176.099 174.600 0.010 0.000 1.007 76 S CA 1.037 59.224 58.200 -0.021 0.000 0.965 76 S CB -0.430 62.764 63.200 -0.010 0.000 0.773 76 S HN 0.545 nan 8.310 nan 0.000 0.504 77 E N 0.569 120.788 120.200 0.031 0.000 2.444 77 E HA 0.337 4.687 4.350 -0.000 0.000 0.191 77 E C 0.963 177.641 176.600 0.131 0.000 1.041 77 E CA 0.108 56.600 56.400 0.153 0.000 0.883 77 E CB 0.142 30.032 29.700 0.318 0.000 1.024 77 E HN 0.685 nan 8.360 nan 0.000 0.470 78 G N 1.198 109.995 108.800 -0.004 0.000 2.141 78 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.242 78 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.242 78 G C -0.424 174.293 174.900 -0.305 0.000 0.982 78 G CA -0.204 44.797 45.100 -0.165 0.000 0.662 78 G HN 0.236 nan 8.290 nan 0.000 0.527 79 Y N -0.082 120.139 120.300 -0.132 0.000 2.342 79 Y HA 0.637 5.186 4.550 -0.000 0.000 0.338 79 Y C 1.167 176.891 175.900 -0.294 0.000 0.965 79 Y CA -0.772 57.248 58.100 -0.134 0.000 1.159 79 Y CB 1.817 40.271 38.460 -0.010 0.000 1.157 79 Y HN 0.031 nan 8.280 nan 0.000 0.486 80 K N 0.697 120.866 120.400 -0.385 0.000 2.438 80 K HA 0.066 4.386 4.320 -0.000 0.000 0.206 80 K C -0.614 175.290 176.600 -1.160 0.000 1.081 80 K CA 0.002 55.792 56.287 -0.829 0.000 1.053 80 K CB 0.667 32.947 32.500 -0.366 0.000 0.908 80 K HN 0.487 nan 8.250 nan 0.000 0.556 81 D N 0.552 120.483 120.400 -0.782 0.000 2.443 81 D HA 0.137 4.776 4.640 -0.000 0.000 0.221 81 D C -1.151 174.835 176.300 -0.524 0.000 1.097 81 D CA -0.427 53.225 54.000 -0.579 0.000 0.865 81 D CB 0.283 40.938 40.800 -0.243 0.000 1.034 81 D HN -0.194 nan 8.370 nan 0.000 0.511 82 F N 2.608 122.282 119.950 -0.460 0.000 2.436 82 F HA 0.446 4.973 4.527 -0.000 0.000 0.340 82 F C 1.630 177.180 175.800 -0.417 0.000 1.113 82 F CA -1.080 56.559 58.000 -0.602 0.000 1.022 82 F CB 1.588 39.796 39.000 -1.321 0.000 1.128 82 F HN 0.307 nan 8.300 nan 0.000 0.466 83 R N 1.720 122.289 120.500 0.115 0.000 2.146 83 R HA 0.580 4.920 4.340 -0.000 0.000 0.206 83 R C -0.288 176.275 176.300 0.438 0.000 1.049 83 R CA 0.929 57.156 56.100 0.212 0.000 1.029 83 R CB 0.395 30.775 30.300 0.133 0.000 0.949 83 R HN 0.782 nan 8.270 nan 0.000 0.471 84 A N 0.375 123.491 122.820 0.494 0.000 2.586 84 A HA 0.579 4.899 4.320 -0.000 0.000 0.291 84 A C -1.700 176.170 177.584 0.477 0.000 1.062 84 A CA -0.654 51.724 52.037 0.569 0.000 0.666 84 A CB 1.146 20.423 19.000 0.461 0.000 1.281 84 A HN 0.210 nan 8.150 nan 0.000 0.421 85 I N -0.071 120.729 120.570 0.383 0.000 2.692 85 I HA 0.707 4.877 4.170 -0.000 0.000 0.293 85 I C -0.506 175.711 176.117 0.166 0.000 1.200 85 I CA -0.579 60.860 61.300 0.231 0.000 1.036 85 I CB 1.852 39.990 38.000 0.230 0.000 1.258 85 I HN 1.224 nan 8.210 nan 0.000 0.421 86 A N 7.792 130.659 122.820 0.077 0.000 2.355 86 A HA 0.885 5.205 4.320 -0.000 0.000 0.324 86 A C -1.154 176.458 177.584 0.047 0.000 1.117 86 A CA -0.579 51.494 52.037 0.059 0.000 0.785 86 A CB 1.229 20.185 19.000 -0.073 0.000 1.254 86 A HN 0.621 nan 8.150 nan 0.000 0.453 87 I N 0.883 121.493 120.570 0.067 0.000 2.509 87 I HA 0.485 4.655 4.170 -0.000 0.000 0.293 87 I C -0.128 176.028 176.117 0.066 0.000 1.020 87 I CA -0.325 61.013 61.300 0.062 0.000 1.088 87 I CB 2.421 40.466 38.000 0.074 0.000 1.267 87 I HN 0.510 nan 8.210 nan 0.000 0.430 88 S N 2.850 118.572 115.700 0.038 0.000 2.542 88 S HA 0.801 5.270 4.470 -0.000 0.000 0.293 88 S C -0.581 174.002 174.600 -0.029 0.000 1.089 88 S CA -0.673 57.537 58.200 0.017 0.000 0.961 88 S CB 2.095 65.293 63.200 -0.002 0.000 1.062 88 S HN 0.813 nan 8.310 nan 0.000 0.483 89 S N 0.612 116.272 115.700 -0.067 0.000 2.705 89 S HA 0.533 5.003 4.470 -0.000 0.000 0.280 89 S C -0.944 173.525 174.600 -0.217 0.000 1.174 89 S CA -0.677 57.397 58.200 -0.211 0.000 0.823 89 S CB 1.006 64.060 63.200 -0.243 0.000 1.162 89 S HN 0.385 nan 8.310 nan 0.000 0.487 90 D N 0.488 120.679 120.400 -0.347 0.000 2.340 90 D HA 0.270 4.910 4.640 -0.000 0.000 0.220 90 D C 0.045 176.252 176.300 -0.154 0.000 1.039 90 D CA 0.220 54.085 54.000 -0.226 0.000 0.866 90 D CB -0.225 40.432 40.800 -0.238 0.000 0.913 90 D HN 0.426 nan 8.370 nan 0.000 0.523 91 L N 1.585 122.724 121.223 -0.139 0.000 2.456 91 L HA 0.083 4.423 4.340 -0.000 0.000 0.277 91 L C 1.537 178.372 176.870 -0.057 0.000 1.124 91 L CA 0.015 54.832 54.840 -0.039 0.000 0.880 91 L CB 0.736 42.827 42.059 0.053 0.000 1.192 91 L HN -0.156 nan 8.230 nan 0.000 0.463 92 Q N 1.449 121.213 119.800 -0.060 0.000 2.245 92 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 92 Q C 0.616 176.547 176.000 -0.115 0.000 0.955 92 Q CA 0.856 56.613 55.803 -0.076 0.000 0.870 92 Q CB 0.400 29.102 28.738 -0.059 0.000 0.945 92 Q HN 0.580 nan 8.270 nan 0.000 0.461 93 E N 0.498 120.635 120.200 -0.105 0.000 2.499 93 E HA 0.188 4.538 4.350 -0.000 0.000 0.199 93 E C -0.592 175.900 176.600 -0.180 0.000 1.016 93 E CA 0.199 56.516 56.400 -0.138 0.000 0.933 93 E CB 0.646 30.297 29.700 -0.081 0.000 1.050 93 E HN 0.303 nan 8.360 nan 0.000 0.462 94 E N 0.124 120.212 120.200 -0.188 0.000 2.308 94 E HA 0.311 4.661 4.350 -0.000 0.000 0.275 94 E C -1.077 175.430 176.600 -0.156 0.000 0.890 94 E CA -0.662 55.645 56.400 -0.156 0.000 0.754 94 E CB 1.543 31.239 29.700 -0.005 0.000 1.207 94 E HN -0.130 nan 8.360 nan 0.000 0.426 95 F N 2.168 122.150 119.950 0.053 0.000 2.504 95 F HA 0.171 4.698 4.527 -0.000 0.000 0.369 95 F C 0.695 176.539 175.800 0.073 0.000 1.082 95 F CA -0.512 57.527 58.000 0.065 0.000 1.216 95 F CB 0.202 39.239 39.000 0.062 0.000 1.108 95 F HN 0.347 nan 8.300 nan 0.000 0.554 96 I N 3.380 124.100 120.570 0.249 0.000 2.452 96 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 96 I C 0.133 176.350 176.117 0.168 0.000 1.079 96 I CA 0.543 61.959 61.300 0.194 0.000 1.387 96 I CB 0.220 38.318 38.000 0.163 0.000 1.404 96 I HN 0.436 nan 8.210 nan 0.000 0.522 97 S N 8.703 124.486 115.700 0.137 0.000 2.509 97 S HA 0.693 5.163 4.470 -0.000 0.000 0.297 97 S C -2.534 172.105 174.600 0.064 0.000 1.118 97 S CA -1.409 56.844 58.200 0.088 0.000 1.074 97 S CB 0.980 64.223 63.200 0.072 0.000 1.038 97 S HN 0.594 nan 8.310 nan 0.000 0.498 98 P HA 0.223 nan 4.420 nan 0.000 0.276 98 P C 0.294 177.604 177.300 0.016 0.000 1.230 98 P CA -0.496 62.618 63.100 0.024 0.000 0.776 98 P CB -0.051 31.646 31.700 -0.006 0.000 0.888 99 C N 1.005 120.317 119.300 0.019 0.000 2.649 99 C HA 0.457 4.917 4.460 -0.000 0.000 0.377 99 C C 2.361 177.355 174.990 0.008 0.000 1.321 99 C CA 0.400 59.424 59.018 0.010 0.000 2.368 99 C CB -0.546 27.198 27.740 0.008 0.000 2.597 99 C HN 0.761 nan 8.230 nan 0.000 0.678 100 G N 0.839 109.642 108.800 0.004 0.000 2.469 100 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.220 100 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.220 100 G C 1.683 176.592 174.900 0.015 0.000 1.136 100 G CA 1.292 46.396 45.100 0.005 0.000 0.759 100 G HN 1.411 nan 8.290 nan 0.000 0.562 101 A N -0.131 122.699 122.820 0.017 0.000 1.902 101 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 101 A C 2.570 180.182 177.584 0.047 0.000 1.181 101 A CA 1.774 53.828 52.037 0.029 0.000 0.623 101 A CB -0.950 18.066 19.000 0.026 0.000 0.818 101 A HN 0.425 nan 8.150 nan 0.000 0.443 102 C N -0.950 118.376 119.300 0.043 0.000 2.435 102 C HA -0.028 4.432 4.460 -0.000 0.000 0.279 102 C C 2.834 177.855 174.990 0.051 0.000 1.321 102 C CA 0.879 59.929 59.018 0.054 0.000 1.752 102 C CB -1.308 26.456 27.740 0.040 0.000 1.959 102 C HN 0.589 nan 8.230 nan 0.000 0.500 103 R N 0.331 120.845 120.500 0.023 0.000 2.096 103 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 103 R C 2.201 178.530 176.300 0.047 0.000 1.127 103 R CA 1.322 57.424 56.100 0.002 0.000 0.968 103 R CB -0.350 29.943 30.300 -0.012 0.000 0.861 103 R HN 0.457 nan 8.270 nan 0.000 0.440 104 Q N 0.707 120.547 119.800 0.067 0.000 2.119 104 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 104 Q C 1.952 178.032 176.000 0.133 0.000 0.972 104 Q CA 1.344 57.202 55.803 0.093 0.000 0.847 104 Q CB 0.041 28.826 28.738 0.077 0.000 0.903 104 Q HN 0.108 nan 8.270 nan 0.000 0.433 105 V N 0.232 120.242 119.914 0.160 0.000 2.427 105 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 105 V C 2.215 178.553 176.094 0.406 0.000 1.051 105 V CA 1.858 64.309 62.300 0.253 0.000 1.048 105 V CB -0.530 31.436 31.823 0.237 0.000 0.666 105 V HN 0.428 nan 8.190 nan 0.000 0.456 106 M N -0.679 119.130 119.600 0.348 0.000 2.086 106 M HA -0.176 4.303 4.480 -0.000 0.000 0.261 106 M C 2.451 179.097 176.300 0.576 0.000 1.067 106 M CA 1.718 57.336 55.300 0.530 0.000 1.116 106 M CB -0.577 32.065 32.600 0.070 0.000 1.348 106 M HN 0.140 nan 8.290 nan 0.000 0.407 107 R N 0.787 121.456 120.500 0.282 0.000 2.152 107 R HA -0.184 4.156 4.340 -0.000 0.000 0.232 107 R C 1.687 178.070 176.300 0.140 0.000 1.117 107 R CA 1.595 57.822 56.100 0.212 0.000 0.981 107 R CB -0.308 30.058 30.300 0.111 0.000 0.870 107 R HN 0.314 nan 8.270 nan 0.000 0.451 108 E N -0.370 119.854 120.200 0.040 0.000 2.265 108 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 108 E C 0.316 176.542 176.600 -0.622 0.000 0.996 108 E CA 1.202 57.403 56.400 -0.331 0.000 0.832 108 E CB -0.120 29.275 29.700 -0.509 0.000 0.756 108 E HN 0.363 nan 8.360 nan 0.000 0.491 109 F N -0.652 119.443 119.950 0.242 0.000 2.772 109 F HA 0.509 5.036 4.527 -0.000 0.000 0.302 109 F C 0.484 176.380 175.800 0.160 0.000 1.136 109 F CA 0.204 58.289 58.000 0.142 0.000 1.322 109 F CB 1.299 40.374 39.000 0.125 0.000 0.967 109 F HN 0.082 nan 8.300 nan 0.000 0.513 110 G N 0.210 109.216 108.800 0.344 0.000 2.453 110 G HA2 0.100 4.060 3.960 -0.000 0.000 0.665 110 G HA3 0.100 4.060 3.960 -0.000 0.000 0.665 110 G C 0.245 175.448 174.900 0.505 0.000 1.411 110 G CA -0.306 45.020 45.100 0.376 0.000 0.889 110 G HN 0.151 nan 8.290 nan 0.000 0.651 111 T N -2.567 112.172 114.554 0.307 0.000 3.001 111 T HA 0.256 4.605 4.350 -0.000 0.000 0.251 111 T C 0.418 175.234 174.700 0.195 0.000 1.040 111 T CA 1.093 63.306 62.100 0.189 0.000 0.985 111 T CB 0.431 69.359 68.868 0.100 0.000 1.011 111 T HN 0.302 nan 8.240 nan 0.000 0.509 112 D N 2.537 123.121 120.400 0.307 0.000 3.179 112 D HA 0.233 4.873 4.640 -0.000 0.000 0.267 112 D C -0.412 176.127 176.300 0.399 0.000 1.348 112 D CA -0.435 53.719 54.000 0.258 0.000 0.897 112 D CB -0.160 40.742 40.800 0.170 0.000 1.062 112 D HN 0.628 nan 8.370 nan 0.000 0.494 113 W N -0.438 120.915 121.300 0.089 0.000 3.083 113 W HA 0.762 5.422 4.660 -0.000 0.000 0.333 113 W C -0.978 175.597 176.519 0.094 0.000 1.217 113 W CA -1.803 55.608 57.345 0.111 0.000 1.170 113 W CB 0.342 29.900 29.460 0.163 0.000 1.437 113 W HN -0.100 nan 8.180 nan 0.000 0.557 114 A N 1.533 124.519 122.820 0.278 0.000 2.327 114 A HA 0.664 4.983 4.320 -0.000 0.000 0.283 114 A C -0.945 176.655 177.584 0.027 0.000 1.127 114 A CA -0.607 51.477 52.037 0.078 0.000 0.810 114 A CB 0.996 20.068 19.000 0.120 0.000 1.066 114 A HN 0.535 nan 8.150 nan 0.000 0.492 115 V N 2.886 122.715 119.914 -0.140 0.000 2.378 115 V HA 0.240 4.360 4.120 -0.000 0.000 0.288 115 V C -1.260 174.750 176.094 -0.140 0.000 1.016 115 V CA -0.251 61.987 62.300 -0.104 0.000 0.840 115 V CB 0.748 32.463 31.823 -0.179 0.000 0.994 115 V HN 0.768 nan 8.190 nan 0.000 0.431 116 Y N 5.004 125.254 120.300 -0.084 0.000 2.454 116 Y HA 0.496 5.046 4.550 -0.000 0.000 0.345 116 Y C 0.574 176.456 175.900 -0.031 0.000 0.970 116 Y CA -0.411 57.620 58.100 -0.114 0.000 1.204 116 Y CB 1.146 39.436 38.460 -0.282 0.000 1.122 116 Y HN 0.522 nan 8.280 nan 0.000 0.514 117 M N 4.488 124.143 119.600 0.092 0.000 2.094 117 M HA 0.236 4.716 4.480 -0.000 0.000 0.348 117 M C 0.202 176.680 176.300 0.296 0.000 1.267 117 M CA -0.375 55.013 55.300 0.146 0.000 1.125 117 M CB 0.537 33.186 32.600 0.081 0.000 1.527 117 M HN 0.627 nan 8.290 nan 0.000 0.447 118 T N 0.723 115.474 114.554 0.329 0.000 2.923 118 T HA 0.638 4.988 4.350 -0.000 0.000 0.281 118 T C -0.235 174.684 174.700 0.365 0.000 0.995 118 T CA -0.919 61.433 62.100 0.421 0.000 0.985 118 T CB 1.912 70.939 68.868 0.264 0.000 1.114 118 T HN 0.590 nan 8.240 nan 0.000 0.548 119 K N 0.623 121.188 120.400 0.275 0.000 2.395 119 K HA 0.423 4.743 4.320 -0.000 0.000 0.247 119 K C -2.139 174.497 176.600 0.059 0.000 0.973 119 K CA -2.461 53.866 56.287 0.067 0.000 0.828 119 K CB 2.135 34.580 32.500 -0.092 0.000 1.272 119 K HN 0.230 nan 8.250 nan 0.000 0.439 120 P HA -0.197 nan 4.420 nan 0.000 0.219 120 P C 0.286 177.595 177.300 0.015 0.000 1.146 120 P CA 1.315 64.414 63.100 -0.000 0.000 0.808 120 P CB 0.111 31.794 31.700 -0.030 0.000 0.779 121 D N -1.752 118.656 120.400 0.014 0.000 2.363 121 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 121 D C 1.449 177.783 176.300 0.057 0.000 1.020 121 D CA 0.760 54.773 54.000 0.021 0.000 0.892 121 D CB -0.997 39.804 40.800 0.002 0.000 0.900 121 D HN 0.233 nan 8.370 nan 0.000 0.531 122 G N -0.190 108.670 108.800 0.100 0.000 2.195 122 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.246 122 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.246 122 G C 0.545 175.596 174.900 0.251 0.000 0.984 122 G CA 0.504 45.698 45.100 0.157 0.000 0.633 122 G HN 0.793 nan 8.290 nan 0.000 0.525 123 T N -0.434 114.241 114.554 0.201 0.000 2.868 123 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 123 T C -0.068 174.881 174.700 0.414 0.000 1.028 123 T CA 0.371 62.572 62.100 0.168 0.000 1.059 123 T CB 1.771 70.739 68.868 0.166 0.000 0.991 123 T HN 1.657 nan 8.240 nan 0.000 0.531 124 F N -1.892 118.214 119.950 0.260 0.000 2.773 124 F HA 0.720 5.246 4.527 -0.000 0.000 0.314 124 F C -2.004 173.561 175.800 -0.392 0.000 1.160 124 F CA -1.683 56.344 58.000 0.045 0.000 0.920 124 F CB 0.750 39.832 39.000 0.136 0.000 1.323 124 F HN 0.508 nan 8.300 nan 0.000 0.457 125 V N 2.055 121.774 119.914 -0.324 0.000 2.656 125 V HA 0.713 4.833 4.120 -0.000 0.000 0.307 125 V C -0.897 175.111 176.094 -0.144 0.000 1.051 125 V CA -0.841 61.226 62.300 -0.388 0.000 0.893 125 V CB 1.879 33.281 31.823 -0.702 0.000 0.999 125 V HN 0.784 nan 8.190 nan 0.000 0.426 126 V N 5.753 125.571 119.914 -0.160 0.000 2.513 126 V HA 0.743 4.862 4.120 -0.000 0.000 0.299 126 V C -0.183 175.779 176.094 -0.221 0.000 1.035 126 V CA -0.724 61.386 62.300 -0.316 0.000 0.889 126 V CB 1.868 33.415 31.823 -0.459 0.000 0.988 126 V HN 0.794 nan 8.190 nan 0.000 0.440 127 R N 1.456 121.827 120.500 -0.215 0.000 2.707 127 R HA 0.548 4.888 4.340 -0.000 0.000 0.272 127 R C -0.349 175.861 176.300 -0.150 0.000 1.011 127 R CA -0.612 55.400 56.100 -0.147 0.000 0.893 127 R CB 2.262 32.491 30.300 -0.120 0.000 1.233 127 R HN 0.883 nan 8.270 nan 0.000 0.464 128 T N -2.524 111.964 114.554 -0.110 0.000 2.874 128 T HA 0.206 4.556 4.350 -0.000 0.000 0.281 128 T C 1.489 176.097 174.700 -0.153 0.000 0.994 128 T CA -0.733 61.300 62.100 -0.111 0.000 1.015 128 T CB 0.958 69.799 68.868 -0.045 0.000 1.028 128 T HN 0.150 nan 8.240 nan 0.000 0.523 129 V N 1.278 121.053 119.914 -0.231 0.000 2.407 129 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 129 V C 3.033 179.067 176.094 -0.100 0.000 1.055 129 V CA 2.163 64.317 62.300 -0.243 0.000 1.049 129 V CB -1.073 30.531 31.823 -0.364 0.000 0.662 129 V HN 1.012 nan 8.190 nan 0.000 0.455 130 Q N 0.038 119.807 119.800 -0.051 0.000 2.096 130 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 130 Q C 2.219 178.205 176.000 -0.023 0.000 0.982 130 Q CA 2.197 57.992 55.803 -0.014 0.000 0.850 130 Q CB -0.076 28.667 28.738 0.007 0.000 0.901 130 Q HN 0.747 nan 8.270 nan 0.000 0.422 131 E N -0.182 119.996 120.200 -0.037 0.000 2.150 131 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 131 E C 1.805 178.381 176.600 -0.040 0.000 0.985 131 E CA 0.537 56.916 56.400 -0.036 0.000 0.814 131 E CB 0.126 29.800 29.700 -0.044 0.000 0.752 131 E HN 0.241 nan 8.360 nan 0.000 0.466 132 L N 0.006 121.195 121.223 -0.057 0.000 2.395 132 L HA 0.053 4.393 4.340 -0.000 0.000 0.218 132 L C 0.622 177.472 176.870 -0.033 0.000 1.130 132 L CA 0.929 55.737 54.840 -0.053 0.000 0.826 132 L CB 0.104 42.113 42.059 -0.083 0.000 0.941 132 L HN 0.067 nan 8.230 nan 0.000 0.451 133 L N 1.504 122.712 121.223 -0.025 0.000 2.475 133 L HA 0.432 4.772 4.340 -0.000 0.000 0.253 133 L C -2.469 174.406 176.870 0.008 0.000 1.483 133 L CA -1.408 53.431 54.840 -0.002 0.000 0.869 133 L CB 0.769 42.832 42.059 0.006 0.000 1.086 133 L HN -0.143 nan 8.230 nan 0.000 0.514 134 P HA 0.181 nan 4.420 nan 0.000 0.272 134 P C 0.337 177.649 177.300 0.021 0.000 1.223 134 P CA 0.508 63.614 63.100 0.010 0.000 0.784 134 P CB 1.101 32.804 31.700 0.005 0.000 0.923 135 A N 1.428 124.260 122.820 0.020 0.000 2.745 135 A HA -0.143 4.177 4.320 -0.000 0.000 0.296 135 A C 0.711 178.322 177.584 0.045 0.000 1.500 135 A CA 0.842 52.894 52.037 0.026 0.000 0.766 135 A CB -2.731 16.284 19.000 0.026 0.000 1.030 135 A HN 0.746 nan 8.150 nan 0.000 0.489 136 S N -0.697 115.030 115.700 0.045 0.000 2.560 136 S HA 0.519 4.989 4.470 -0.000 0.000 0.284 136 S C 0.031 174.690 174.600 0.097 0.000 1.327 136 S CA -0.010 58.235 58.200 0.076 0.000 1.055 136 S CB 0.760 63.996 63.200 0.060 0.000 0.868 136 S HN 1.424 nan 8.310 nan 0.000 0.506 137 F N 2.507 122.457 119.950 -0.001 0.000 2.410 137 F HA 0.641 5.168 4.527 -0.000 0.000 0.334 137 F C 0.715 176.511 175.800 -0.006 0.000 1.134 137 F CA 0.973 58.971 58.000 -0.003 0.000 1.227 137 F CB 0.476 39.474 39.000 -0.002 0.000 1.194 137 F HN 1.022 nan 8.300 nan 0.000 0.571 138 G N 3.896 112.362 108.800 -0.556 0.000 2.490 138 G HA2 0.249 4.209 3.960 -0.000 0.000 0.308 138 G HA3 0.249 4.209 3.960 -0.000 0.000 0.308 138 G C -2.668 172.006 174.900 -0.378 0.000 1.286 138 G CA -0.637 44.299 45.100 -0.274 0.000 0.825 138 G HN 0.295 nan 8.290 nan 0.000 0.479 139 P HA -0.118 nan 4.420 nan 0.000 0.217 139 P C 1.663 178.852 177.300 -0.185 0.000 1.148 139 P CA 2.012 65.014 63.100 -0.164 0.000 0.834 139 P CB 0.078 31.704 31.700 -0.122 0.000 0.783 140 E N -0.636 119.443 120.200 -0.202 0.000 2.204 140 E HA -0.210 4.139 4.350 -0.000 0.000 0.195 140 E C 1.399 177.872 176.600 -0.212 0.000 0.990 140 E CA 1.092 57.389 56.400 -0.172 0.000 0.821 140 E CB -0.991 28.622 29.700 -0.144 0.000 0.750 140 E HN 0.294 nan 8.360 nan 0.000 0.477 141 D N 0.930 121.107 120.400 -0.372 0.000 2.218 141 D HA -0.079 4.561 4.640 -0.000 0.000 0.204 141 D C 1.630 177.817 176.300 -0.189 0.000 0.976 141 D CA 0.955 54.723 54.000 -0.386 0.000 0.853 141 D CB 0.165 40.388 40.800 -0.960 0.000 0.939 141 D HN 0.326 nan 8.370 nan 0.000 0.481 142 L N 0.299 121.427 121.223 -0.159 0.000 2.700 142 L HA 0.125 4.464 4.340 -0.000 0.000 0.234 142 L C 0.020 176.856 176.870 -0.057 0.000 1.156 142 L CA 0.003 54.807 54.840 -0.061 0.000 0.946 142 L CB 0.090 42.134 42.059 -0.024 0.000 1.216 142 L HN -0.105 nan 8.230 nan 0.000 0.493 143 Q N 0.041 119.794 119.800 -0.078 0.000 2.451 143 Q HA -0.258 4.082 4.340 -0.000 0.000 0.305 143 Q C 0.779 176.748 176.000 -0.051 0.000 1.345 143 Q CA 0.376 56.143 55.803 -0.060 0.000 0.854 143 Q CB -0.963 27.751 28.738 -0.040 0.000 1.162 143 Q HN 0.190 nan 8.270 nan 0.000 0.440 144 K N 0.331 120.693 120.400 -0.062 0.000 2.393 144 K HA 0.245 4.565 4.320 -0.000 0.000 0.193 144 K C 0.270 176.840 176.600 -0.049 0.000 1.026 144 K CA 0.317 56.573 56.287 -0.051 0.000 1.064 144 K CB 0.709 33.176 32.500 -0.056 0.000 0.833 144 K HN 0.385 nan 8.250 nan 0.000 0.521 145 I N 2.787 123.324 120.570 -0.054 0.000 2.307 145 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 145 I C -0.194 175.901 176.117 -0.037 0.000 1.054 145 I CA -0.389 60.883 61.300 -0.047 0.000 1.218 145 I CB 0.586 38.554 38.000 -0.052 0.000 1.398 145 I HN 0.134 nan 8.210 nan 0.000 0.475 146 Q N 0.000 119.782 119.800 -0.030 0.000 2.315 146 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 146 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 146 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481