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 2zjc_1_B DATA FIRST_RESID 7 DATA SEQUENCE TPSDMPVAHV VANPQAEGQL QWKNAGANAL LANGVELRDN QLVVPSEGLY DATA SEQUENCE LIYSQVLFSG QGcPSTHVLL THTISRIAVS YQTPVNLLSA IRSPcQRETP DATA SEQUENCE EGAEANPWYE PIYLGGVFQL EPGDRLSAEI NRPDYLDFAS TGQVYFGIIA DATA SEQUENCE L 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.697 174.700 -0.005 0.000 1.109 7 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 7 T CB 0.000 68.869 68.868 0.001 0.000 0.612 8 P HA 0.151 nan 4.420 nan 0.000 0.217 8 P C 0.799 178.093 177.300 -0.011 0.000 1.154 8 P CA 0.511 63.605 63.100 -0.010 0.000 0.841 8 P CB 0.121 31.813 31.700 -0.013 0.000 0.790 9 S N -0.132 115.561 115.700 -0.012 0.000 2.646 9 S HA 0.167 4.639 4.470 0.005 0.000 0.276 9 S C 0.462 175.054 174.600 -0.013 0.000 1.222 9 S CA -0.687 57.505 58.200 -0.014 0.000 1.014 9 S CB 1.017 64.206 63.200 -0.018 0.000 0.991 9 S HN -0.040 nan 8.310 nan 0.000 0.533 10 D N 0.843 121.234 120.400 -0.016 0.000 2.339 10 D HA 0.118 4.761 4.640 0.005 0.000 0.217 10 D C 0.046 176.335 176.300 -0.019 0.000 1.050 10 D CA 0.240 54.231 54.000 -0.014 0.000 0.856 10 D CB -0.030 40.762 40.800 -0.013 0.000 0.922 10 D HN 0.399 nan 8.370 nan 0.000 0.518 11 M N 1.482 121.065 119.600 -0.028 0.000 2.217 11 M HA 0.243 4.726 4.480 0.005 0.000 0.354 11 M C -2.315 173.967 176.300 -0.030 0.000 1.225 11 M CA -2.579 52.693 55.300 -0.046 0.000 1.137 11 M CB 0.268 32.828 32.600 -0.066 0.000 1.576 11 M HN -0.365 nan 8.290 nan 0.000 0.461 12 P HA 0.021 nan 4.420 nan 0.000 0.259 12 P C -0.725 176.596 177.300 0.036 0.000 1.163 12 P CA 0.190 63.309 63.100 0.032 0.000 0.760 12 P CB 0.387 32.153 31.700 0.110 0.000 0.762 13 V N 2.847 122.786 119.914 0.041 0.000 2.891 13 V HA 0.765 4.888 4.120 0.005 0.000 0.304 13 V C -1.383 174.718 176.094 0.013 0.000 1.171 13 V CA -0.530 61.793 62.300 0.038 0.000 0.943 13 V CB 2.134 33.976 31.823 0.032 0.000 1.037 13 V HN 0.627 nan 8.190 nan 0.000 0.427 14 A N 4.057 126.869 122.820 -0.014 0.000 2.498 14 A HA 0.917 5.240 4.320 0.005 0.000 0.298 14 A C -1.390 176.187 177.584 -0.012 0.000 1.075 14 A CA -0.458 51.536 52.037 -0.071 0.000 0.714 14 A CB 1.769 20.634 19.000 -0.225 0.000 1.299 14 A HN 1.511 nan 8.150 nan 0.000 0.407 15 H N 0.244 119.253 119.070 -0.102 0.000 3.093 15 H HA 0.466 5.024 4.556 0.004 0.000 0.311 15 H C -1.189 174.134 175.328 -0.007 0.000 1.294 15 H CA -0.216 55.800 56.048 -0.053 0.000 1.628 15 H CB 0.886 30.675 29.762 0.045 0.000 1.874 15 H HN 0.869 nan 8.280 nan 0.000 0.574 16 V N 2.679 122.459 119.914 -0.224 0.000 2.612 16 V HA 0.843 4.966 4.120 0.005 0.000 0.301 16 V C 0.030 176.210 176.094 0.143 0.000 1.046 16 V CA -0.388 61.902 62.300 -0.015 0.000 0.946 16 V CB 1.360 33.196 31.823 0.022 0.000 1.003 16 V HN 0.479 nan 8.190 nan 0.000 0.459 17 V N 0.764 120.871 119.914 0.322 0.000 3.103 17 V HA 1.000 5.123 4.120 0.005 0.000 0.318 17 V C 0.559 176.926 176.094 0.455 0.000 1.114 17 V CA -0.525 62.035 62.300 0.432 0.000 1.020 17 V CB 1.300 33.297 31.823 0.291 0.000 1.085 17 V HN 1.711 nan 8.190 nan 0.000 0.446 18 A N 1.939 124.926 122.820 0.279 0.000 2.425 18 A HA 0.483 4.806 4.320 0.005 0.000 0.249 18 A C 0.198 177.832 177.584 0.083 0.000 1.084 18 A CA 0.164 52.212 52.037 0.018 0.000 0.781 18 A CB -0.483 18.479 19.000 -0.064 0.000 1.019 18 A HN 1.243 nan 8.150 nan 0.000 0.490 19 N N 2.360 121.077 118.700 0.028 0.000 2.457 19 N HA 0.520 5.263 4.740 0.005 0.000 0.250 19 N C -2.985 172.517 175.510 -0.014 0.000 0.982 19 N CA -1.729 51.334 53.050 0.022 0.000 0.941 19 N CB 1.107 39.602 38.487 0.013 0.000 1.120 19 N HN 0.254 nan 8.380 nan 0.000 0.505 20 P HA 0.251 nan 4.420 nan 0.000 0.292 20 P C -0.517 176.618 177.300 -0.276 0.000 1.326 20 P CA -0.106 62.786 63.100 -0.346 0.000 0.787 20 P CB 1.714 33.193 31.700 -0.369 0.000 0.903 21 Q N 2.256 121.881 119.800 -0.291 0.000 2.398 21 Q HA 0.432 4.775 4.340 0.005 0.000 0.238 21 Q C -0.560 175.326 176.000 -0.191 0.000 0.761 21 Q CA 0.086 55.776 55.803 -0.187 0.000 0.960 21 Q CB 0.873 29.545 28.738 -0.110 0.000 1.288 21 Q HN 0.484 nan 8.270 nan 0.000 0.503 22 A N 0.345 123.039 122.820 -0.210 0.000 2.540 22 A HA 0.258 4.581 4.320 0.005 0.000 0.297 22 A C -0.071 177.422 177.584 -0.153 0.000 1.056 22 A CA -0.190 51.746 52.037 -0.167 0.000 0.700 22 A CB 1.362 20.307 19.000 -0.093 0.000 1.280 22 A HN 0.307 nan 8.150 nan 0.000 0.398 23 E N 1.589 121.721 120.200 -0.113 0.000 2.301 23 E HA -0.331 4.022 4.350 0.005 0.000 0.224 23 E C 1.696 178.413 176.600 0.196 0.000 1.092 23 E CA 2.512 58.954 56.400 0.070 0.000 0.913 23 E CB -0.316 29.413 29.700 0.049 0.000 0.776 23 E HN 1.050 nan 8.360 nan 0.000 0.465 24 G N 0.338 109.176 108.800 0.064 0.000 3.029 24 G HA2 -0.345 3.618 3.960 0.005 0.000 0.206 24 G HA3 -0.345 3.618 3.960 0.005 0.000 0.206 24 G C 0.652 175.589 174.900 0.061 0.000 1.295 24 G CA 1.132 46.259 45.100 0.045 0.000 0.767 24 G HN 0.403 nan 8.290 nan 0.000 0.832 25 Q N -0.930 118.889 119.800 0.032 0.000 2.205 25 Q HA 0.565 4.908 4.340 0.005 0.000 0.249 25 Q C -0.332 175.633 176.000 -0.058 0.000 0.948 25 Q CA -0.628 55.162 55.803 -0.022 0.000 0.895 25 Q CB 1.295 30.008 28.738 -0.042 0.000 1.249 25 Q HN 0.351 nan 8.270 nan 0.000 0.458 26 L N 3.584 124.698 121.223 -0.181 0.000 2.328 26 L HA 0.312 4.655 4.340 0.005 0.000 0.280 26 L C -0.812 175.757 176.870 -0.502 0.000 1.111 26 L CA 0.030 54.636 54.840 -0.390 0.000 0.909 26 L CB 0.243 42.004 42.059 -0.496 0.000 1.277 26 L HN 0.676 nan 8.230 nan 0.000 0.433 27 Q N 3.986 123.559 119.800 -0.379 0.000 2.307 27 Q HA 0.231 4.573 4.340 0.005 0.000 0.262 27 Q C -1.488 174.348 176.000 -0.273 0.000 0.961 27 Q CA -0.706 54.931 55.803 -0.277 0.000 0.882 27 Q CB 1.203 29.883 28.738 -0.098 0.000 1.264 27 Q HN 0.536 nan 8.270 nan 0.000 0.446 28 W N 3.651 124.986 121.300 0.059 0.000 2.272 28 W HA 0.366 5.027 4.660 0.002 0.000 0.318 28 W C 0.245 176.800 176.519 0.060 0.000 1.255 28 W CA -0.414 56.977 57.345 0.077 0.000 1.200 28 W CB 0.787 30.323 29.460 0.127 0.000 1.170 28 W HN 0.332 nan 8.180 nan 0.000 0.549 29 K N 2.075 122.663 120.400 0.314 0.000 2.468 29 K HA 0.170 4.493 4.320 0.005 0.000 0.252 29 K C -0.706 175.993 176.600 0.166 0.000 0.932 29 K CA -0.968 55.431 56.287 0.186 0.000 0.794 29 K CB 1.122 33.694 32.500 0.122 0.000 1.241 29 K HN 0.297 nan 8.250 nan 0.000 0.428 30 N N 2.292 121.062 118.700 0.116 0.000 2.739 30 N HA 0.293 5.036 4.740 0.005 0.000 0.266 30 N C -1.769 173.791 175.510 0.083 0.000 1.168 30 N CA 0.085 53.189 53.050 0.091 0.000 1.055 30 N CB 0.442 38.966 38.487 0.062 0.000 1.393 30 N HN 0.626 nan 8.380 nan 0.000 0.514 31 A N 0.753 123.632 122.820 0.097 0.000 2.612 31 A HA 0.844 5.167 4.320 0.005 0.000 0.293 31 A C -0.006 177.636 177.584 0.095 0.000 1.075 31 A CA -0.196 51.891 52.037 0.082 0.000 0.680 31 A CB 0.934 19.976 19.000 0.070 0.000 1.279 31 A HN 0.874 nan 8.150 nan 0.000 0.411 32 G N -1.364 107.482 108.800 0.078 0.000 2.541 32 G HA2 0.464 4.427 3.960 0.005 0.000 0.686 32 G HA3 0.464 4.427 3.960 0.005 0.000 0.686 32 G C 0.608 175.552 174.900 0.073 0.000 1.286 32 G CA 0.332 45.481 45.100 0.082 0.000 0.894 32 G HN 2.225 nan 8.290 nan 0.000 0.575 33 A N -0.594 122.266 122.820 0.067 0.000 2.206 33 A HA 0.271 4.594 4.320 0.005 0.000 0.211 33 A C 1.567 179.179 177.584 0.046 0.000 1.158 33 A CA 1.911 53.977 52.037 0.048 0.000 0.761 33 A CB -0.246 18.776 19.000 0.038 0.000 0.801 33 A HN 0.705 nan 8.150 nan 0.000 0.473 34 N N -0.684 118.062 118.700 0.076 0.000 2.159 34 N HA 0.312 5.055 4.740 0.005 0.000 0.217 34 N C 0.151 175.743 175.510 0.135 0.000 1.223 34 N CA 0.509 53.600 53.050 0.068 0.000 0.896 34 N CB 0.463 39.005 38.487 0.092 0.000 1.064 34 N HN 0.350 nan 8.380 nan 0.000 0.518 35 A N 0.571 123.478 122.820 0.145 0.000 2.340 35 A HA 0.700 5.023 4.320 0.005 0.000 0.268 35 A C -0.645 177.010 177.584 0.118 0.000 1.100 35 A CA 0.062 52.203 52.037 0.173 0.000 0.803 35 A CB 0.219 19.297 19.000 0.131 0.000 1.043 35 A HN 0.165 nan 8.150 nan 0.000 0.488 36 L N 1.144 122.443 121.223 0.126 0.000 2.493 36 L HA 0.557 4.900 4.340 0.005 0.000 0.265 36 L C -0.953 175.944 176.870 0.045 0.000 0.954 36 L CA -0.079 54.806 54.840 0.075 0.000 0.844 36 L CB 2.087 44.190 42.059 0.072 0.000 1.302 36 L HN 0.552 nan 8.230 nan 0.000 0.405 37 L N 2.891 124.129 121.223 0.026 0.000 2.534 37 L HA 0.894 5.237 4.340 0.005 0.000 0.259 37 L C -0.713 176.161 176.870 0.007 0.000 1.108 37 L CA 0.170 55.013 54.840 0.005 0.000 0.905 37 L CB 1.090 43.151 42.059 0.004 0.000 1.138 37 L HN 0.750 nan 8.230 nan 0.000 0.475 38 A N 2.518 125.343 122.820 0.008 0.000 2.435 38 A HA 0.720 5.043 4.320 0.005 0.000 0.296 38 A C 0.214 177.805 177.584 0.011 0.000 1.147 38 A CA -0.436 51.607 52.037 0.009 0.000 0.775 38 A CB 0.895 19.901 19.000 0.010 0.000 1.340 38 A HN 0.669 nan 8.150 nan 0.000 0.427 39 N N -0.718 117.988 118.700 0.010 0.000 2.740 39 N HA -0.163 4.580 4.740 0.005 0.000 0.248 39 N C 0.824 176.345 175.510 0.019 0.000 1.062 39 N CA 2.062 55.119 53.050 0.012 0.000 0.704 39 N CB -0.924 37.569 38.487 0.009 0.000 0.968 39 N HN 2.130 nan 8.380 nan 0.000 0.547 40 G N -2.729 106.079 108.800 0.014 0.000 2.317 40 G HA2 -0.329 3.634 3.960 0.005 0.000 0.227 40 G HA3 -0.329 3.634 3.960 0.005 0.000 0.227 40 G C 0.206 175.111 174.900 0.009 0.000 1.042 40 G CA -0.102 45.006 45.100 0.014 0.000 0.623 40 G HN 0.548 nan 8.290 nan 0.000 0.509 41 V N 2.053 121.974 119.914 0.011 0.000 2.644 41 V HA 0.349 4.471 4.120 0.005 0.000 0.305 41 V C 0.613 176.692 176.094 -0.025 0.000 1.053 41 V CA 1.050 63.343 62.300 -0.012 0.000 1.186 41 V CB 0.966 32.779 31.823 -0.016 0.000 0.895 41 V HN 0.531 nan 8.190 nan 0.000 0.490 42 E N 3.105 123.283 120.200 -0.037 0.000 2.277 42 E HA 0.604 4.957 4.350 0.005 0.000 0.266 42 E C -1.147 175.432 176.600 -0.035 0.000 0.901 42 E CA -1.075 55.309 56.400 -0.026 0.000 0.782 42 E CB 2.481 32.171 29.700 -0.017 0.000 1.228 42 E HN 0.463 nan 8.360 nan 0.000 0.424 43 L N 2.485 123.702 121.223 -0.011 0.000 2.295 43 L HA 0.481 4.823 4.340 0.005 0.000 0.281 43 L C -1.151 175.738 176.870 0.032 0.000 1.018 43 L CA -0.156 54.691 54.840 0.011 0.000 0.841 43 L CB 0.565 42.643 42.059 0.033 0.000 1.218 43 L HN 0.418 nan 8.230 nan 0.000 0.424 44 R N 3.193 123.713 120.500 0.033 0.000 2.574 44 R HA 0.428 4.771 4.340 0.005 0.000 0.288 44 R C -0.509 175.818 176.300 0.045 0.000 1.004 44 R CA -0.303 55.816 56.100 0.031 0.000 0.895 44 R CB 1.090 31.397 30.300 0.012 0.000 1.191 44 R HN 0.688 nan 8.270 nan 0.000 0.444 45 D N 3.006 123.433 120.400 0.045 0.000 2.737 45 D HA -0.274 4.369 4.640 0.005 0.000 0.233 45 D C -0.515 175.831 176.300 0.076 0.000 1.155 45 D CA 1.587 55.615 54.000 0.048 0.000 0.667 45 D CB -0.591 40.228 40.800 0.032 0.000 1.060 45 D HN 0.840 nan 8.370 nan 0.000 0.427 46 N N -0.644 118.122 118.700 0.111 0.000 2.776 46 N HA -0.236 4.507 4.740 0.005 0.000 0.250 46 N C -0.756 174.910 175.510 0.259 0.000 1.112 46 N CA 1.526 54.693 53.050 0.195 0.000 0.733 46 N CB -0.480 38.100 38.487 0.155 0.000 1.097 46 N HN 0.578 nan 8.380 nan 0.000 0.558 47 Q N -0.401 119.498 119.800 0.166 0.000 2.423 47 Q HA 0.602 4.945 4.340 0.005 0.000 0.278 47 Q C -0.528 175.502 176.000 0.049 0.000 1.097 47 Q CA -0.810 55.076 55.803 0.139 0.000 0.809 47 Q CB 1.665 30.448 28.738 0.074 0.000 1.391 47 Q HN 0.195 nan 8.270 nan 0.000 0.428 48 L N 1.745 122.955 121.223 -0.022 0.000 2.319 48 L HA 0.375 4.718 4.340 0.005 0.000 0.280 48 L C -0.728 176.063 176.870 -0.131 0.000 1.099 48 L CA -0.708 54.034 54.840 -0.163 0.000 0.828 48 L CB 0.759 42.569 42.059 -0.413 0.000 1.150 48 L HN 0.298 nan 8.230 nan 0.000 0.442 49 V N 4.465 124.314 119.914 -0.107 0.000 2.394 49 V HA 0.229 4.352 4.120 0.005 0.000 0.282 49 V C 0.176 176.200 176.094 -0.117 0.000 1.031 49 V CA -0.706 61.535 62.300 -0.099 0.000 0.881 49 V CB 1.850 33.638 31.823 -0.058 0.000 0.982 49 V HN 0.523 nan 8.190 nan 0.000 0.451 50 V N 7.021 126.842 119.914 -0.155 0.000 2.498 50 V HA 0.472 4.595 4.120 0.005 0.000 0.279 50 V C -1.364 174.695 176.094 -0.058 0.000 1.048 50 V CA -1.154 61.048 62.300 -0.163 0.000 0.967 50 V CB 1.649 33.231 31.823 -0.402 0.000 0.988 50 V HN 0.775 nan 8.190 nan 0.000 0.473 51 P HA 0.131 nan 4.420 nan 0.000 0.234 51 P C 0.228 177.558 177.300 0.051 0.000 1.175 51 P CA 0.686 63.803 63.100 0.028 0.000 0.801 51 P CB 0.352 32.075 31.700 0.037 0.000 0.891 52 S N -1.535 114.230 115.700 0.109 0.000 2.651 52 S HA 0.437 4.909 4.470 0.005 0.000 0.279 52 S C -0.770 173.934 174.600 0.173 0.000 1.148 52 S CA -0.936 57.332 58.200 0.112 0.000 0.837 52 S CB 1.795 65.049 63.200 0.090 0.000 1.138 52 S HN 0.002 nan 8.310 nan 0.000 0.478 53 E N 0.111 120.384 120.200 0.123 0.000 2.360 53 E HA 0.543 4.896 4.350 0.005 0.000 0.269 53 E C 0.224 176.924 176.600 0.167 0.000 1.022 53 E CA -0.043 56.443 56.400 0.142 0.000 0.887 53 E CB 0.127 29.875 29.700 0.080 0.000 0.990 53 E HN 1.108 nan 8.360 nan 0.000 0.426 54 G N 2.565 111.509 108.800 0.240 0.000 2.322 54 G HA2 0.205 4.168 3.960 0.005 0.000 0.295 54 G HA3 0.205 4.168 3.960 0.005 0.000 0.295 54 G C -1.471 173.547 174.900 0.197 0.000 1.369 54 G CA -1.071 44.100 45.100 0.119 0.000 0.821 54 G HN 0.510 nan 8.290 nan 0.000 0.536 55 L N 0.872 122.122 121.223 0.046 0.000 2.278 55 L HA 0.462 4.805 4.340 0.005 0.000 0.287 55 L C -0.870 176.018 176.870 0.031 0.000 1.072 55 L CA -0.561 54.337 54.840 0.095 0.000 0.819 55 L CB 0.465 42.541 42.059 0.029 0.000 1.176 55 L HN 0.424 nan 8.230 nan 0.000 0.435 56 Y N 3.197 123.544 120.300 0.078 0.000 2.352 56 Y HA 0.365 4.917 4.550 0.004 0.000 0.339 56 Y C -0.036 175.942 175.900 0.130 0.000 0.992 56 Y CA -0.952 57.200 58.100 0.086 0.000 1.100 56 Y CB 1.829 40.330 38.460 0.069 0.000 1.192 56 Y HN 0.367 nan 8.280 nan 0.000 0.458 57 L N 5.589 126.958 121.223 0.244 0.000 2.315 57 L HA 0.470 4.813 4.340 0.005 0.000 0.283 57 L C -0.927 176.150 176.870 0.345 0.000 1.089 57 L CA 0.170 55.168 54.840 0.264 0.000 0.833 57 L CB -0.423 41.765 42.059 0.215 0.000 1.170 57 L HN 0.461 nan 8.230 nan 0.000 0.442 58 I N 6.563 127.348 120.570 0.358 0.000 2.493 58 I HA 0.514 4.687 4.170 0.005 0.000 0.298 58 I C -0.898 175.410 176.117 0.319 0.000 0.998 58 I CA -0.780 60.673 61.300 0.256 0.000 1.137 58 I CB 1.387 39.507 38.000 0.199 0.000 1.310 58 I HN 0.677 nan 8.210 nan 0.000 0.445 59 Y N 2.759 123.145 120.300 0.144 0.000 2.592 59 Y HA 0.792 5.344 4.550 0.004 0.000 0.334 59 Y C -0.952 175.024 175.900 0.127 0.000 1.136 59 Y CA -1.022 57.116 58.100 0.063 0.000 1.042 59 Y CB 1.553 40.095 38.460 0.136 0.000 1.325 59 Y HN 0.532 nan 8.280 nan 0.000 0.457 60 S N 1.558 117.309 115.700 0.084 0.000 2.547 60 S HA 0.468 4.940 4.470 0.005 0.000 0.270 60 S C -2.226 172.299 174.600 -0.124 0.000 1.150 60 S CA -0.649 57.590 58.200 0.065 0.000 0.850 60 S CB 2.024 65.276 63.200 0.088 0.000 1.118 60 S HN 1.011 nan 8.310 nan 0.000 0.461 61 Q N 2.628 122.141 119.800 -0.478 0.000 2.347 61 Q HA 0.710 5.053 4.340 0.005 0.000 0.271 61 Q C -1.314 174.425 176.000 -0.434 0.000 1.064 61 Q CA -0.827 54.735 55.803 -0.402 0.000 0.800 61 Q CB 1.864 30.375 28.738 -0.379 0.000 1.304 61 Q HN 0.741 nan 8.270 nan 0.000 0.438 62 V N 1.283 120.958 119.914 -0.398 0.000 2.815 62 V HA 0.693 4.816 4.120 0.005 0.000 0.314 62 V C -0.984 174.919 176.094 -0.318 0.000 1.064 62 V CA -0.988 61.012 62.300 -0.501 0.000 0.952 62 V CB 1.949 33.247 31.823 -0.874 0.000 1.020 62 V HN 0.794 nan 8.190 nan 0.000 0.439 63 L N 3.324 124.330 121.223 -0.361 0.000 2.376 63 L HA 0.629 4.971 4.340 0.005 0.000 0.275 63 L C -1.520 175.203 176.870 -0.245 0.000 0.987 63 L CA -0.251 54.508 54.840 -0.135 0.000 0.828 63 L CB 1.729 43.783 42.059 -0.009 0.000 1.249 63 L HN 0.748 nan 8.230 nan 0.000 0.409 64 F N 2.250 122.245 119.950 0.075 0.000 2.425 64 F HA 0.510 5.040 4.527 0.006 0.000 0.331 64 F C 0.564 176.393 175.800 0.048 0.000 1.085 64 F CA -0.297 57.753 58.000 0.084 0.000 1.028 64 F CB 2.070 41.196 39.000 0.210 0.000 1.177 64 F HN 0.330 nan 8.300 nan 0.000 0.487 65 S N 0.735 116.393 115.700 -0.070 0.000 2.540 65 S HA 0.859 5.332 4.470 0.005 0.000 0.275 65 S C -0.587 173.378 174.600 -1.059 0.000 1.123 65 S CA -0.415 57.372 58.200 -0.689 0.000 0.907 65 S CB 1.504 64.281 63.200 -0.706 0.000 1.081 65 S HN 1.006 nan 8.310 nan 0.000 0.476 66 G N 1.708 109.234 108.800 -2.124 0.000 2.725 66 G HA2 0.543 4.506 3.960 0.005 0.000 0.288 66 G HA3 0.543 4.506 3.960 0.005 0.000 0.288 66 G C -1.832 172.426 174.900 -1.071 0.000 1.399 66 G CA -0.427 43.870 45.100 -1.338 0.000 0.859 66 G HN 0.512 nan 8.290 nan 0.000 0.479 67 Q N 0.544 120.107 119.800 -0.395 0.000 2.430 67 Q HA 0.516 4.859 4.340 0.005 0.000 0.245 67 Q C 0.759 176.775 176.000 0.026 0.000 1.021 67 Q CA 0.574 56.268 55.803 -0.181 0.000 0.867 67 Q CB 0.636 29.317 28.738 -0.095 0.000 1.210 67 Q HN 1.516 nan 8.270 nan 0.000 0.487 68 G N 1.668 110.540 108.800 0.120 0.000 2.806 68 G HA2 -0.250 3.713 3.960 0.005 0.000 0.236 68 G HA3 -0.250 3.713 3.960 0.005 0.000 0.236 68 G C -0.541 174.569 174.900 0.351 0.000 1.387 68 G CA -0.411 44.826 45.100 0.228 0.000 0.884 68 G HN 0.662 nan 8.290 nan 0.000 0.560 69 c N 2.070 120.781 118.600 0.185 0.000 2.321 69 c HA 0.549 5.122 4.570 0.005 0.000 0.323 69 c C -0.306 173.815 174.090 0.051 0.000 1.191 69 c CA -0.224 56.164 56.329 0.097 0.000 1.455 69 c CB 1.519 44.007 42.510 -0.037 0.000 2.083 69 c HN 0.683 nan 8.230 nan 0.000 0.442 70 P HA -0.082 nan 4.420 nan 0.000 0.218 70 P C 0.597 177.883 177.300 -0.023 0.000 1.149 70 P CA 1.523 64.653 63.100 0.050 0.000 0.817 70 P CB 0.412 32.171 31.700 0.099 0.000 0.785 71 S N -3.425 112.214 115.700 -0.101 0.000 2.973 71 S HA 0.403 4.876 4.470 0.005 0.000 0.317 71 S C 0.571 174.958 174.600 -0.355 0.000 1.196 71 S CA -0.184 57.848 58.200 -0.280 0.000 0.894 71 S CB 0.973 63.892 63.200 -0.468 0.000 1.292 71 S HN -0.165 nan 8.310 nan 0.000 0.614 72 T N -0.091 114.111 114.554 -0.586 0.000 3.044 72 T HA 0.263 4.616 4.350 0.005 0.000 0.260 72 T C -0.149 174.360 174.700 -0.318 0.000 1.019 72 T CA 0.432 62.308 62.100 -0.373 0.000 0.921 72 T CB -0.413 68.311 68.868 -0.240 0.000 1.053 72 T HN 0.760 nan 8.240 nan 0.000 0.533 73 H N -0.956 118.066 119.070 -0.080 0.000 2.492 73 H HA 0.573 5.132 4.556 0.005 0.000 0.264 73 H C -0.206 175.069 175.328 -0.089 0.000 1.150 73 H CA -0.657 55.342 56.048 -0.082 0.000 0.962 73 H CB -0.979 28.751 29.762 -0.053 0.000 1.766 73 H HN 0.015 nan 8.280 nan 0.000 0.589 74 V N 2.433 122.295 119.914 -0.086 0.000 2.485 74 V HA 0.063 4.185 4.120 0.005 0.000 0.287 74 V C 0.178 176.159 176.094 -0.188 0.000 1.022 74 V CA 0.145 62.378 62.300 -0.112 0.000 1.067 74 V CB 0.300 31.977 31.823 -0.243 0.000 0.967 74 V HN 0.483 nan 8.190 nan 0.000 0.479 75 L N 6.150 127.294 121.223 -0.131 0.000 2.342 75 L HA 0.592 4.935 4.340 0.005 0.000 0.271 75 L C -1.033 175.696 176.870 -0.234 0.000 1.008 75 L CA -0.916 53.819 54.840 -0.175 0.000 0.818 75 L CB 2.003 44.005 42.059 -0.095 0.000 1.296 75 L HN 0.339 nan 8.230 nan 0.000 0.427 76 L N 2.207 123.215 121.223 -0.357 0.000 2.342 76 L HA 0.496 4.838 4.340 0.005 0.000 0.276 76 L C 0.122 176.775 176.870 -0.361 0.000 0.997 76 L CA -0.319 54.151 54.840 -0.616 0.000 0.838 76 L CB 1.544 42.899 42.059 -1.173 0.000 1.224 76 L HN 0.636 nan 8.230 nan 0.000 0.416 77 T N -0.555 113.920 114.554 -0.130 0.000 2.856 77 T HA 0.616 4.969 4.350 0.005 0.000 0.283 77 T C -0.606 174.258 174.700 0.273 0.000 1.008 77 T CA -0.634 61.499 62.100 0.055 0.000 0.997 77 T CB 1.852 70.744 68.868 0.040 0.000 0.992 77 T HN 0.590 nan 8.240 nan 0.000 0.454 78 H N 0.720 119.862 119.070 0.121 0.000 2.600 78 H HA 0.544 5.104 4.556 0.005 0.000 0.357 78 H C -1.321 174.024 175.328 0.027 0.000 1.106 78 H CA -0.798 55.315 56.048 0.107 0.000 1.193 78 H CB 2.006 31.845 29.762 0.129 0.000 1.594 78 H HN 0.782 nan 8.280 nan 0.000 0.526 79 T N 6.319 120.702 114.554 -0.284 0.000 3.143 79 T HA 0.225 4.578 4.350 0.005 0.000 0.312 79 T C -0.339 174.134 174.700 -0.378 0.000 0.986 79 T CA -0.695 61.236 62.100 -0.281 0.000 1.024 79 T CB 0.715 69.518 68.868 -0.109 0.000 1.030 79 T HN 0.357 nan 8.240 nan 0.000 0.448 80 I N 3.181 123.521 120.570 -0.384 0.000 2.325 80 I HA 0.437 4.610 4.170 0.005 0.000 0.291 80 I C 0.487 176.463 176.117 -0.234 0.000 1.019 80 I CA -0.220 60.882 61.300 -0.329 0.000 1.302 80 I CB 0.865 38.704 38.000 -0.269 0.000 1.401 80 I HN 0.526 nan 8.210 nan 0.000 0.485 81 S N 6.470 122.058 115.700 -0.188 0.000 2.566 81 S HA 0.559 5.032 4.470 0.005 0.000 0.298 81 S C -0.131 174.375 174.600 -0.158 0.000 1.083 81 S CA -0.817 57.289 58.200 -0.156 0.000 0.978 81 S CB 2.714 65.852 63.200 -0.102 0.000 1.073 81 S HN 0.544 nan 8.310 nan 0.000 0.491 82 R N 1.536 121.933 120.500 -0.172 0.000 2.295 82 R HA 0.493 4.836 4.340 0.005 0.000 0.324 82 R C -1.530 174.677 176.300 -0.155 0.000 0.968 82 R CA -0.530 55.462 56.100 -0.181 0.000 0.837 82 R CB 0.231 30.396 30.300 -0.224 0.000 1.133 82 R HN 0.531 nan 8.270 nan 0.000 0.450 83 I N 4.504 124.986 120.570 -0.146 0.000 2.310 83 I HA 0.283 4.456 4.170 0.005 0.000 0.287 83 I C 0.316 176.315 176.117 -0.197 0.000 1.073 83 I CA -0.078 61.136 61.300 -0.142 0.000 1.216 83 I CB 1.478 39.427 38.000 -0.085 0.000 1.415 83 I HN 0.566 nan 8.210 nan 0.000 0.480 84 A N 4.850 127.480 122.820 -0.317 0.000 2.340 84 A HA 0.472 4.795 4.320 0.005 0.000 0.268 84 A C 1.412 178.839 177.584 -0.262 0.000 1.100 84 A CA -0.383 51.423 52.037 -0.385 0.000 0.803 84 A CB 0.639 19.171 19.000 -0.780 0.000 1.043 84 A HN 0.697 nan 8.150 nan 0.000 0.488 85 V N 0.743 120.549 119.914 -0.181 0.000 2.515 85 V HA -0.141 3.982 4.120 0.005 0.000 0.250 85 V C 2.258 178.310 176.094 -0.070 0.000 1.058 85 V CA 2.448 64.688 62.300 -0.100 0.000 1.064 85 V CB -1.317 30.467 31.823 -0.066 0.000 0.675 85 V HN 0.916 nan 8.190 nan 0.000 0.461 86 S N 0.675 116.318 115.700 -0.095 0.000 2.383 86 S HA -0.065 4.408 4.470 0.005 0.000 0.227 86 S C 0.615 175.320 174.600 0.176 0.000 1.026 86 S CA 1.139 59.364 58.200 0.042 0.000 0.981 86 S CB -0.319 62.951 63.200 0.117 0.000 0.818 86 S HN 0.963 nan 8.310 nan 0.000 0.472 87 Y N 0.080 120.375 120.300 -0.008 0.000 2.301 87 Y HA 0.603 5.156 4.550 0.005 0.000 0.325 87 Y C -0.644 175.248 175.900 -0.013 0.000 1.103 87 Y CA -1.158 56.937 58.100 -0.009 0.000 1.182 87 Y CB 0.177 38.633 38.460 -0.007 0.000 1.139 87 Y HN -0.101 nan 8.280 nan 0.000 0.443 88 Q N 3.411 123.236 119.800 0.041 0.000 3.181 88 Q HA 0.301 4.644 4.340 0.005 0.000 0.293 88 Q C -0.503 175.509 176.000 0.020 0.000 1.406 88 Q CA -0.065 55.733 55.803 -0.009 0.000 1.026 88 Q CB 0.228 28.960 28.738 -0.009 0.000 1.630 88 Q HN 0.828 nan 8.270 nan 0.000 0.553 89 T N -2.744 111.833 114.554 0.038 0.000 2.933 89 T HA 0.478 4.831 4.350 0.005 0.000 0.305 89 T C -2.900 171.814 174.700 0.024 0.000 1.092 89 T CA -2.479 59.645 62.100 0.040 0.000 1.008 89 T CB 1.824 70.732 68.868 0.067 0.000 1.102 89 T HN -0.071 nan 8.240 nan 0.000 0.469 90 P HA 0.343 nan 4.420 nan 0.000 0.265 90 P C -0.859 176.440 177.300 -0.002 0.000 1.222 90 P CA -0.336 62.754 63.100 -0.017 0.000 0.767 90 P CB 0.376 32.064 31.700 -0.019 0.000 0.801 91 V N 4.680 124.586 119.914 -0.013 0.000 2.448 91 V HA 0.222 4.345 4.120 0.005 0.000 0.295 91 V C 0.268 176.335 176.094 -0.046 0.000 1.025 91 V CA -0.862 61.444 62.300 0.009 0.000 0.859 91 V CB 1.424 33.297 31.823 0.084 0.000 0.988 91 V HN 0.396 nan 8.190 nan 0.000 0.431 92 N N 4.046 122.724 118.700 -0.037 0.000 2.447 92 N HA 0.165 4.908 4.740 0.005 0.000 0.263 92 N C 0.693 176.149 175.510 -0.091 0.000 1.226 92 N CA 0.147 53.158 53.050 -0.066 0.000 0.906 92 N CB 1.033 39.500 38.487 -0.035 0.000 1.060 92 N HN 0.591 nan 8.380 nan 0.000 0.468 93 L N 1.417 122.523 121.223 -0.196 0.000 2.362 93 L HA 0.290 4.633 4.340 0.005 0.000 0.204 93 L C 0.134 176.977 176.870 -0.045 0.000 1.060 93 L CA 0.648 55.294 54.840 -0.323 0.000 0.827 93 L CB 0.087 41.555 42.059 -0.984 0.000 1.027 93 L HN 0.300 nan 8.230 nan 0.000 0.474 94 L N -0.783 120.394 121.223 -0.077 0.000 2.516 94 L HA 0.477 4.819 4.340 0.005 0.000 0.267 94 L C -0.830 176.000 176.870 -0.067 0.000 0.957 94 L CA -0.047 54.794 54.840 0.002 0.000 0.860 94 L CB 2.162 44.235 42.059 0.024 0.000 1.265 94 L HN -0.186 nan 8.230 nan 0.000 0.403 95 S N 1.561 117.249 115.700 -0.020 0.000 2.536 95 S HA 0.949 5.422 4.470 0.005 0.000 0.271 95 S C -1.450 173.160 174.600 0.017 0.000 1.134 95 S CA -0.190 57.993 58.200 -0.028 0.000 0.897 95 S CB 2.035 65.221 63.200 -0.023 0.000 1.094 95 S HN 0.792 nan 8.310 nan 0.000 0.473 96 A N 3.278 126.120 122.820 0.037 0.000 2.572 96 A HA 0.856 5.179 4.320 0.005 0.000 0.295 96 A C -1.591 176.025 177.584 0.053 0.000 1.072 96 A CA -0.623 51.448 52.037 0.056 0.000 0.691 96 A CB 1.068 20.121 19.000 0.087 0.000 1.291 96 A HN 0.735 nan 8.150 nan 0.000 0.404 97 I N 1.264 121.847 120.570 0.021 0.000 2.509 97 I HA 0.562 4.735 4.170 0.005 0.000 0.293 97 I C -0.122 175.966 176.117 -0.048 0.000 1.020 97 I CA -0.765 60.522 61.300 -0.022 0.000 1.088 97 I CB 1.925 39.906 38.000 -0.032 0.000 1.267 97 I HN 0.553 nan 8.210 nan 0.000 0.430 98 R N 2.917 123.348 120.500 -0.116 0.000 2.807 98 R HA 0.612 4.955 4.340 0.005 0.000 0.276 98 R C -1.012 175.150 176.300 -0.231 0.000 0.979 98 R CA -0.754 55.258 56.100 -0.146 0.000 0.928 98 R CB 2.466 32.687 30.300 -0.130 0.000 1.191 98 R HN 0.761 nan 8.270 nan 0.000 0.471 99 S N 0.650 116.215 115.700 -0.225 0.000 2.733 99 S HA 0.328 4.801 4.470 0.005 0.000 0.307 99 S C -1.793 172.589 174.600 -0.364 0.000 1.127 99 S CA -1.046 56.983 58.200 -0.286 0.000 1.097 99 S CB 1.951 65.035 63.200 -0.193 0.000 1.003 99 S HN 0.407 nan 8.310 nan 0.000 0.477 100 P HA 0.157 nan 4.420 nan 0.000 0.227 100 P C -0.252 176.673 177.300 -0.626 0.000 1.161 100 P CA 0.136 62.777 63.100 -0.766 0.000 0.788 100 P CB -0.031 30.637 31.700 -1.721 0.000 0.822 101 c N 1.127 119.414 118.600 -0.522 0.000 2.264 101 c HA 0.330 4.903 4.570 0.005 0.000 0.322 101 c C 1.822 175.771 174.090 -0.235 0.000 1.210 101 c CA -0.292 55.812 56.329 -0.376 0.000 1.539 101 c CB 0.199 42.487 42.510 -0.370 0.000 2.167 101 c HN 0.249 nan 8.230 nan 0.000 0.463 102 Q N 1.040 120.736 119.800 -0.174 0.000 2.123 102 Q HA 0.098 4.441 4.340 0.005 0.000 0.196 102 Q C 0.792 176.733 176.000 -0.100 0.000 0.958 102 Q CA 0.869 56.601 55.803 -0.118 0.000 0.841 102 Q CB 0.330 29.016 28.738 -0.086 0.000 0.915 102 Q HN 0.589 nan 8.270 nan 0.000 0.455 103 R N 0.775 121.220 120.500 -0.092 0.000 2.803 103 R HA 0.295 4.638 4.340 0.005 0.000 0.276 103 R C -0.760 175.491 176.300 -0.082 0.000 0.978 103 R CA -0.557 55.498 56.100 -0.075 0.000 0.939 103 R CB 0.902 31.174 30.300 -0.046 0.000 1.179 103 R HN 0.120 nan 8.270 nan 0.000 0.472 104 E N 0.865 121.019 120.200 -0.075 0.000 2.384 104 E HA -0.016 4.337 4.350 0.005 0.000 0.266 104 E C -0.541 176.044 176.600 -0.025 0.000 1.012 104 E CA 0.169 56.534 56.400 -0.059 0.000 0.901 104 E CB 0.804 30.471 29.700 -0.056 0.000 0.967 104 E HN 0.401 nan 8.360 nan 0.000 0.435 105 T N 6.191 120.743 114.554 -0.002 0.000 2.752 105 T HA 0.229 4.582 4.350 0.005 0.000 0.295 105 T C -2.122 172.585 174.700 0.011 0.000 0.923 105 T CA -1.693 60.416 62.100 0.015 0.000 1.112 105 T CB 0.620 69.512 68.868 0.040 0.000 0.884 105 T HN 0.318 nan 8.240 nan 0.000 0.525 106 P HA 0.113 nan 4.420 nan 0.000 0.268 106 P C -0.294 177.012 177.300 0.010 0.000 1.208 106 P CA -0.252 62.852 63.100 0.006 0.000 0.777 106 P CB 0.342 32.044 31.700 0.005 0.000 0.875 107 E N 0.420 120.625 120.200 0.009 0.000 2.351 107 E HA 0.322 4.675 4.350 0.005 0.000 0.266 107 E C 0.774 177.380 176.600 0.010 0.000 1.031 107 E CA -0.249 56.157 56.400 0.010 0.000 0.911 107 E CB -0.593 29.113 29.700 0.009 0.000 0.986 107 E HN 0.778 nan 8.360 nan 0.000 0.446 108 G N 2.164 110.970 108.800 0.011 0.000 2.175 108 G HA2 -0.287 3.676 3.960 0.005 0.000 0.244 108 G HA3 -0.287 3.676 3.960 0.005 0.000 0.244 108 G C 0.297 175.204 174.900 0.011 0.000 0.982 108 G CA -0.151 44.955 45.100 0.010 0.000 0.641 108 G HN 1.008 nan 8.290 nan 0.000 0.527 109 A N 0.484 123.312 122.820 0.013 0.000 2.366 109 A HA 0.628 4.951 4.320 0.005 0.000 0.272 109 A C 0.630 178.224 177.584 0.017 0.000 1.135 109 A CA 0.627 52.673 52.037 0.014 0.000 0.804 109 A CB 0.369 19.378 19.000 0.015 0.000 1.064 109 A HN 0.964 nan 8.150 nan 0.000 0.499 110 E N 1.997 122.207 120.200 0.016 0.000 2.966 110 E HA 0.130 4.483 4.350 0.005 0.000 0.254 110 E C 0.319 176.933 176.600 0.023 0.000 0.923 110 E CA 0.252 56.662 56.400 0.017 0.000 0.960 110 E CB 0.251 29.962 29.700 0.017 0.000 0.901 110 E HN 0.728 nan 8.360 nan 0.000 0.525 111 A N 5.660 128.492 122.820 0.021 0.000 2.362 111 A HA 0.197 4.520 4.320 0.005 0.000 0.276 111 A C -0.218 177.382 177.584 0.026 0.000 1.153 111 A CA -0.552 51.502 52.037 0.028 0.000 0.813 111 A CB 0.493 19.506 19.000 0.022 0.000 1.081 111 A HN 0.733 nan 8.150 nan 0.000 0.507 112 N N 2.998 121.727 118.700 0.047 0.000 2.399 112 N HA 0.434 5.177 4.740 0.005 0.000 0.295 112 N C -2.836 172.693 175.510 0.032 0.000 1.048 112 N CA -1.290 51.789 53.050 0.049 0.000 0.886 112 N CB 1.894 40.425 38.487 0.073 0.000 1.185 112 N HN 0.421 nan 8.380 nan 0.000 0.487 113 P HA 0.103 nan 4.420 nan 0.000 0.271 113 P C -0.393 176.866 177.300 -0.069 0.000 1.216 113 P CA -0.107 62.893 63.100 -0.167 0.000 0.771 113 P CB 0.480 32.103 31.700 -0.128 0.000 0.864 114 W N 2.837 124.032 121.300 -0.175 0.000 2.736 114 W HA 0.637 5.300 4.660 0.005 0.000 0.355 114 W C -2.019 174.340 176.519 -0.266 0.000 1.102 114 W CA -1.152 56.116 57.345 -0.129 0.000 1.164 114 W CB 0.695 30.101 29.460 -0.089 0.000 1.422 114 W HN 0.297 nan 8.180 nan 0.000 0.572 115 Y N 0.482 121.055 120.300 0.455 0.000 2.441 115 Y HA 0.259 4.814 4.550 0.008 0.000 0.334 115 Y C -0.353 175.741 175.900 0.324 0.000 1.061 115 Y CA -0.878 57.414 58.100 0.320 0.000 1.032 115 Y CB 2.498 41.052 38.460 0.156 0.000 1.266 115 Y HN 0.291 nan 8.280 nan 0.000 0.441 116 E N 4.792 125.296 120.200 0.508 0.000 2.281 116 E HA 0.297 4.649 4.350 0.005 0.000 0.266 116 E C -3.012 173.799 176.600 0.352 0.000 0.893 116 E CA -1.919 54.682 56.400 0.335 0.000 0.798 116 E CB 2.765 32.589 29.700 0.205 0.000 1.245 116 E HN 0.219 nan 8.360 nan 0.000 0.410 117 P HA 0.476 nan 4.420 nan 0.000 0.284 117 P C -0.283 177.147 177.300 0.217 0.000 1.258 117 P CA -0.530 62.695 63.100 0.209 0.000 0.824 117 P CB 1.376 33.170 31.700 0.157 0.000 1.038 118 I N 2.222 122.920 120.570 0.212 0.000 2.447 118 I HA 0.311 4.484 4.170 0.005 0.000 0.287 118 I C -0.850 175.417 176.117 0.248 0.000 1.023 118 I CA -0.942 60.497 61.300 0.232 0.000 1.083 118 I CB 1.853 40.022 38.000 0.281 0.000 1.245 118 I HN 0.326 nan 8.210 nan 0.000 0.434 119 Y N 7.382 127.774 120.300 0.153 0.000 2.335 119 Y HA 0.617 5.169 4.550 0.004 0.000 0.338 119 Y C -1.463 174.550 175.900 0.188 0.000 0.977 119 Y CA -0.745 57.456 58.100 0.168 0.000 1.114 119 Y CB 1.056 39.609 38.460 0.155 0.000 1.182 119 Y HN 0.337 nan 8.280 nan 0.000 0.463 120 L N 5.536 126.524 121.223 -0.392 0.000 2.341 120 L HA 0.845 5.188 4.340 0.005 0.000 0.278 120 L C -0.108 176.508 176.870 -0.423 0.000 1.005 120 L CA -0.812 53.886 54.840 -0.237 0.000 0.818 120 L CB 1.570 43.547 42.059 -0.137 0.000 1.259 120 L HN 0.835 nan 8.230 nan 0.000 0.418 121 G N 0.772 109.545 108.800 -0.045 0.000 2.768 121 G HA2 0.696 4.659 3.960 0.005 0.000 0.297 121 G HA3 0.696 4.659 3.960 0.005 0.000 0.297 121 G C -1.066 173.970 174.900 0.226 0.000 1.430 121 G CA -0.017 45.177 45.100 0.157 0.000 1.030 121 G HN 0.883 nan 8.290 nan 0.000 0.553 122 G N -1.091 107.864 108.800 0.259 0.000 2.466 122 G HA2 0.624 4.587 3.960 0.005 0.000 0.291 122 G HA3 0.624 4.587 3.960 0.005 0.000 0.291 122 G C -1.866 173.093 174.900 0.098 0.000 1.460 122 G CA -0.380 44.810 45.100 0.150 0.000 0.791 122 G HN 1.159 nan 8.290 nan 0.000 0.505 123 V N 0.247 120.012 119.914 -0.249 0.000 2.513 123 V HA 0.836 4.959 4.120 0.005 0.000 0.299 123 V C -0.971 174.787 176.094 -0.560 0.000 1.035 123 V CA -0.420 61.771 62.300 -0.183 0.000 0.889 123 V CB 1.150 32.919 31.823 -0.091 0.000 0.988 123 V HN 0.586 nan 8.190 nan 0.000 0.440 124 F N 1.852 121.865 119.950 0.105 0.000 2.596 124 F HA 0.437 4.966 4.527 0.004 0.000 0.311 124 F C -0.071 175.802 175.800 0.121 0.000 1.116 124 F CA -0.714 57.339 58.000 0.089 0.000 0.957 124 F CB 2.104 41.139 39.000 0.058 0.000 1.250 124 F HN 0.428 nan 8.300 nan 0.000 0.444 125 Q N 3.599 123.556 119.800 0.261 0.000 2.293 125 Q HA 0.571 4.914 4.340 0.005 0.000 0.263 125 Q C -1.719 174.386 176.000 0.175 0.000 1.002 125 Q CA 0.089 56.017 55.803 0.208 0.000 0.910 125 Q CB 0.606 29.427 28.738 0.139 0.000 1.185 125 Q HN 0.670 nan 8.270 nan 0.000 0.401 126 L N 3.233 124.552 121.223 0.160 0.000 2.346 126 L HA 0.532 4.875 4.340 0.005 0.000 0.274 126 L C -0.279 176.598 176.870 0.011 0.000 1.007 126 L CA -1.187 53.645 54.840 -0.013 0.000 0.818 126 L CB 1.963 43.841 42.059 -0.302 0.000 1.284 126 L HN 0.603 nan 8.230 nan 0.000 0.424 127 E N 3.005 123.181 120.200 -0.040 0.000 2.318 127 E HA 0.317 4.669 4.350 0.005 0.000 0.265 127 E C -2.392 174.183 176.600 -0.041 0.000 1.069 127 E CA -1.674 54.715 56.400 -0.020 0.000 0.893 127 E CB 0.685 30.366 29.700 -0.032 0.000 1.076 127 E HN 0.216 nan 8.360 nan 0.000 0.414 128 P HA 0.112 nan 4.420 nan 0.000 0.276 128 P C 0.296 177.574 177.300 -0.037 0.000 1.253 128 P CA 0.431 63.522 63.100 -0.014 0.000 0.766 128 P CB 0.751 32.456 31.700 0.009 0.000 0.845 129 G N 2.563 111.330 108.800 -0.056 0.000 2.195 129 G HA2 -0.167 3.796 3.960 0.005 0.000 0.224 129 G HA3 -0.167 3.796 3.960 0.005 0.000 0.224 129 G C -0.050 174.797 174.900 -0.088 0.000 0.990 129 G CA -0.410 44.654 45.100 -0.060 0.000 0.639 129 G HN 0.473 nan 8.290 nan 0.000 0.514 130 D N 0.434 120.763 120.400 -0.119 0.000 2.423 130 D HA 0.470 5.113 4.640 0.005 0.000 0.238 130 D C 0.790 177.000 176.300 -0.149 0.000 1.142 130 D CA 0.398 54.306 54.000 -0.153 0.000 0.884 130 D CB 0.628 41.312 40.800 -0.192 0.000 1.199 130 D HN 0.406 nan 8.370 nan 0.000 0.438 131 R N 1.194 121.613 120.500 -0.135 0.000 2.599 131 R HA 0.583 4.926 4.340 0.005 0.000 0.295 131 R C -0.958 175.283 176.300 -0.098 0.000 0.963 131 R CA -0.659 55.380 56.100 -0.101 0.000 0.883 131 R CB 0.976 31.236 30.300 -0.067 0.000 1.171 131 R HN 0.318 nan 8.270 nan 0.000 0.450 132 L N 2.485 123.669 121.223 -0.064 0.000 2.365 132 L HA 0.565 4.908 4.340 0.005 0.000 0.273 132 L C -0.424 176.538 176.870 0.153 0.000 1.000 132 L CA -0.762 54.083 54.840 0.009 0.000 0.819 132 L CB 2.115 44.172 42.059 -0.002 0.000 1.284 132 L HN 0.723 nan 8.230 nan 0.000 0.418 133 S N 1.499 117.247 115.700 0.080 0.000 2.566 133 S HA 0.913 5.386 4.470 0.005 0.000 0.298 133 S C -0.714 173.724 174.600 -0.270 0.000 1.083 133 S CA -0.736 57.479 58.200 0.025 0.000 0.978 133 S CB 2.377 65.590 63.200 0.022 0.000 1.073 133 S HN 0.734 nan 8.310 nan 0.000 0.491 134 A N 1.390 123.969 122.820 -0.402 0.000 2.375 134 A HA 0.786 5.109 4.320 0.005 0.000 0.291 134 A C -0.735 176.885 177.584 0.061 0.000 1.160 134 A CA -0.465 51.276 52.037 -0.492 0.000 0.747 134 A CB 0.971 19.192 19.000 -1.299 0.000 1.170 134 A HN 0.818 nan 8.150 nan 0.000 0.458 135 E N 1.218 121.438 120.200 0.034 0.000 2.343 135 E HA 0.759 5.112 4.350 0.005 0.000 0.270 135 E C -0.697 176.007 176.600 0.174 0.000 0.895 135 E CA -0.511 55.940 56.400 0.085 0.000 0.767 135 E CB 2.100 31.814 29.700 0.024 0.000 1.248 135 E HN 0.771 nan 8.360 nan 0.000 0.440 136 I N 0.177 120.822 120.570 0.127 0.000 3.002 136 I HA 0.541 4.714 4.170 0.005 0.000 0.310 136 I C 0.395 176.597 176.117 0.142 0.000 1.087 136 I CA -0.938 60.477 61.300 0.193 0.000 1.017 136 I CB 1.998 40.118 38.000 0.200 0.000 1.226 136 I HN 0.515 nan 8.210 nan 0.000 0.443 137 N N 2.216 121.017 118.700 0.167 0.000 2.368 137 N HA -0.011 4.732 4.740 0.005 0.000 0.176 137 N C 0.283 175.870 175.510 0.128 0.000 1.021 137 N CA 0.603 53.719 53.050 0.111 0.000 0.888 137 N CB 0.079 38.610 38.487 0.075 0.000 0.995 137 N HN 0.569 nan 8.380 nan 0.000 0.437 138 R N 1.250 121.879 120.500 0.215 0.000 2.587 138 R HA 0.307 4.650 4.340 0.005 0.000 0.283 138 R C -2.005 174.435 176.300 0.233 0.000 1.472 138 R CA -1.524 54.718 56.100 0.237 0.000 1.578 138 R CB 1.236 31.760 30.300 0.375 0.000 1.130 138 R HN 0.237 nan 8.270 nan 0.000 0.602 139 P HA -0.099 nan 4.420 nan 0.000 0.237 139 P C 0.409 177.694 177.300 -0.025 0.000 1.178 139 P CA 0.766 63.863 63.100 -0.006 0.000 0.766 139 P CB 0.344 32.028 31.700 -0.025 0.000 0.876 140 D N -1.167 119.215 120.400 -0.030 0.000 2.317 140 D HA -0.177 4.466 4.640 0.005 0.000 0.211 140 D C 1.271 177.459 176.300 -0.186 0.000 0.966 140 D CA 0.695 54.619 54.000 -0.128 0.000 0.876 140 D CB -0.881 39.785 40.800 -0.223 0.000 0.927 140 D HN 0.273 nan 8.370 nan 0.000 0.519 141 Y N 0.012 120.352 120.300 0.065 0.000 2.457 141 Y HA 0.197 4.749 4.550 0.004 0.000 0.263 141 Y C 0.842 176.735 175.900 -0.012 0.000 1.164 141 Y CA -1.000 57.160 58.100 0.100 0.000 1.274 141 Y CB 0.519 39.183 38.460 0.341 0.000 1.097 141 Y HN -0.091 nan 8.280 nan 0.000 0.523 142 L N 1.280 122.421 121.223 -0.137 0.000 2.513 142 L HA -0.064 4.279 4.340 0.005 0.000 0.272 142 L C 1.015 177.426 176.870 -0.765 0.000 1.187 142 L CA 0.474 54.954 54.840 -0.601 0.000 0.895 142 L CB 0.574 42.120 42.059 -0.856 0.000 1.147 142 L HN 0.100 nan 8.230 nan 0.000 0.483 143 D N 3.741 123.828 120.400 -0.522 0.000 2.183 143 D HA -0.070 4.573 4.640 0.005 0.000 0.203 143 D C 0.644 176.848 176.300 -0.159 0.000 0.969 143 D CA 1.165 55.018 54.000 -0.245 0.000 0.842 143 D CB 0.140 40.952 40.800 0.021 0.000 0.957 143 D HN 0.480 nan 8.370 nan 0.000 0.484 144 F N -1.182 118.732 119.950 -0.059 0.000 2.182 144 F HA -0.361 4.167 4.527 0.002 0.000 0.318 144 F C 1.563 177.368 175.800 0.010 0.000 0.130 144 F CA 0.520 58.495 58.000 -0.042 0.000 0.911 144 F CB -1.698 37.275 39.000 -0.045 0.000 4.132 144 F HN -0.026 nan 8.300 nan 0.000 0.139 145 A N -0.403 122.567 122.820 0.251 0.000 1.983 145 A HA 0.361 4.683 4.320 0.005 0.000 0.207 145 A C 0.849 178.528 177.584 0.159 0.000 1.412 145 A CA 0.624 52.806 52.037 0.241 0.000 0.750 145 A CB -1.054 18.024 19.000 0.130 0.000 1.047 145 A HN 1.328 nan 8.150 nan 0.000 0.504 146 S N 2.194 117.970 115.700 0.127 0.000 2.593 146 S HA 0.223 4.696 4.470 0.005 0.000 0.300 146 S C 0.513 175.191 174.600 0.131 0.000 1.267 146 S CA 0.238 58.502 58.200 0.107 0.000 1.065 146 S CB -0.753 62.498 63.200 0.085 0.000 0.807 146 S HN 0.914 nan 8.310 nan 0.000 0.499 147 T N 0.588 115.219 114.554 0.128 0.000 2.897 147 T HA 0.368 4.721 4.350 0.005 0.000 0.304 147 T C 1.531 176.334 174.700 0.172 0.000 1.051 147 T CA -0.041 62.153 62.100 0.156 0.000 1.132 147 T CB -0.430 68.511 68.868 0.122 0.000 1.066 147 T HN 2.165 nan 8.240 nan 0.000 0.518 148 G N 2.199 111.146 108.800 0.245 0.000 2.175 148 G HA2 -0.261 3.702 3.960 0.005 0.000 0.244 148 G HA3 -0.261 3.702 3.960 0.005 0.000 0.244 148 G C 0.568 175.688 174.900 0.367 0.000 0.982 148 G CA 0.552 45.808 45.100 0.261 0.000 0.641 148 G HN 0.760 nan 8.290 nan 0.000 0.527 149 Q N -1.276 118.720 119.800 0.327 0.000 2.431 149 Q HA 0.423 4.765 4.340 0.005 0.000 0.244 149 Q C 0.299 176.383 176.000 0.141 0.000 0.880 149 Q CA 0.986 56.928 55.803 0.231 0.000 0.954 149 Q CB 1.564 30.376 28.738 0.124 0.000 1.105 149 Q HN 0.462 nan 8.270 nan 0.000 0.558 150 V N 1.941 121.971 119.914 0.192 0.000 2.462 150 V HA 0.371 4.494 4.120 0.005 0.000 0.288 150 V C -1.385 174.909 176.094 0.334 0.000 1.020 150 V CA -0.892 61.444 62.300 0.060 0.000 0.857 150 V CB 0.531 32.328 31.823 -0.043 0.000 1.013 150 V HN 0.238 nan 8.190 nan 0.000 0.431 151 Y N 3.195 123.705 120.300 0.351 0.000 2.655 151 Y HA 0.899 5.452 4.550 0.005 0.000 0.336 151 Y C -1.711 174.165 175.900 -0.039 0.000 1.154 151 Y CA -2.087 56.136 58.100 0.205 0.000 1.055 151 Y CB 1.775 40.219 38.460 -0.028 0.000 1.295 151 Y HN 0.386 nan 8.280 nan 0.000 0.465 152 F N 0.894 120.542 119.950 -0.503 0.000 2.588 152 F HA 0.849 5.378 4.527 0.003 0.000 0.318 152 F C -0.798 174.567 175.800 -0.724 0.000 1.155 152 F CA -1.222 56.275 58.000 -0.838 0.000 0.967 152 F CB 1.973 39.899 39.000 -1.791 0.000 1.236 152 F HN 0.980 nan 8.300 nan 0.000 0.455 153 G N 5.537 113.752 108.800 -0.975 0.000 2.696 153 G HA2 0.698 4.661 3.960 0.005 0.000 0.295 153 G HA3 0.698 4.661 3.960 0.005 0.000 0.295 153 G C -1.963 172.344 174.900 -0.989 0.000 1.398 153 G CA -0.750 43.683 45.100 -1.113 0.000 0.920 153 G HN 0.984 nan 8.290 nan 0.000 0.492 154 I N -1.422 118.897 120.570 -0.418 0.000 2.913 154 I HA 0.893 5.066 4.170 0.005 0.000 0.302 154 I C -1.628 174.563 176.117 0.122 0.000 1.246 154 I CA -1.380 59.873 61.300 -0.078 0.000 1.010 154 I CB 2.666 40.611 38.000 -0.092 0.000 1.259 154 I HN 0.611 nan 8.210 nan 0.000 0.434 155 I N 3.470 124.160 120.570 0.201 0.000 2.722 155 I HA 0.704 4.877 4.170 0.005 0.000 0.292 155 I C -0.555 175.501 176.117 -0.101 0.000 1.267 155 I CA -0.601 60.751 61.300 0.086 0.000 1.036 155 I CB 1.992 40.045 38.000 0.090 0.000 1.281 155 I HN 0.958 nan 8.210 nan 0.000 0.423 156 A N 7.923 130.540 122.820 -0.337 0.000 2.451 156 A HA 0.535 4.858 4.320 0.005 0.000 0.266 156 A C -0.463 176.962 177.584 -0.265 0.000 1.119 156 A CA -0.030 51.652 52.037 -0.591 0.000 0.786 156 A CB -0.033 18.610 19.000 -0.596 0.000 1.061 156 A HN 0.705 nan 8.150 nan 0.000 0.503 157 L N 0.000 121.096 121.223 -0.212 0.000 2.949 157 L HA 0.000 4.343 4.340 0.005 0.000 0.249 157 L CA 0.000 54.777 54.840 -0.106 0.000 0.813 157 L CB 0.000 42.026 42.059 -0.056 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502