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 8tim_1_B DATA FIRST_RESID 2 DATA SEQUENCE APRKFFVGGN WKMNGDKKSL GELIHTLNGA KLSADTEVVC GAPSIYLDFA DATA SEQUENCE RQKLDAKIGV AAQNCYKVPK GAFTGEISPA MIKDIGAAWV ILGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALAEGL GVIACIGEKL DEREAGITEK VVFEQTKAIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGKTATPQQA QEVHEKLRGW LKTHVSDAVA DATA SEQUENCE QSTRIIYGGS VTGGNCKELA SQHDVDGFLV GGASLKPEFV DIINAKH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.599 177.584 0.025 0.000 1.274 2 A CA 0.000 52.052 52.037 0.026 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 P HA 0.516 nan 4.420 nan 0.000 0.273 3 P C -0.900 176.424 177.300 0.041 0.000 1.250 3 P CA -0.228 62.887 63.100 0.024 0.000 0.793 3 P CB 0.265 31.978 31.700 0.022 0.000 1.011 4 R N 0.512 121.040 120.500 0.047 0.000 2.229 4 R HA 0.257 4.597 4.340 0.000 0.000 0.328 4 R C 0.273 176.640 176.300 0.111 0.000 1.009 4 R CA -0.800 55.342 56.100 0.070 0.000 0.864 4 R CB 1.039 31.374 30.300 0.058 0.000 1.085 4 R HN 0.424 nan 8.270 nan 0.000 0.453 5 K N 3.515 123.992 120.400 0.129 0.000 2.412 5 K HA 0.004 4.324 4.320 0.000 0.000 0.284 5 K C -0.571 176.165 176.600 0.227 0.000 1.046 5 K CA -0.167 56.222 56.287 0.169 0.000 0.999 5 K CB 0.251 32.843 32.500 0.153 0.000 0.941 5 K HN 0.298 nan 8.250 nan 0.000 0.474 6 F N 5.350 125.338 119.950 0.063 0.000 2.612 6 F HA 0.083 4.610 4.527 0.000 0.000 0.389 6 F C -0.524 175.336 175.800 0.099 0.000 1.055 6 F CA 0.267 58.295 58.000 0.047 0.000 1.232 6 F CB -0.015 38.986 39.000 0.002 0.000 1.044 6 F HN 0.494 nan 8.300 nan 0.000 0.560 7 F N 5.729 125.369 119.950 -0.516 0.000 2.458 7 F HA 0.611 5.138 4.527 0.000 0.000 0.336 7 F C -1.211 174.299 175.800 -0.483 0.000 1.114 7 F CA -0.795 56.970 58.000 -0.391 0.000 0.987 7 F CB 1.228 40.053 39.000 -0.291 0.000 1.130 7 F HN 0.051 nan 8.300 nan 0.000 0.458 8 V N 5.309 124.896 119.914 -0.545 0.000 2.419 8 V HA 0.555 4.675 4.120 0.000 0.000 0.287 8 V C 0.052 175.957 176.094 -0.314 0.000 1.017 8 V CA -0.668 61.493 62.300 -0.230 0.000 0.844 8 V CB 1.256 33.031 31.823 -0.082 0.000 1.011 8 V HN 0.946 nan 8.190 nan 0.000 0.429 9 G N 2.642 111.400 108.800 -0.069 0.000 2.379 9 G HA2 0.633 4.593 3.960 0.000 0.000 0.327 9 G HA3 0.633 4.593 3.960 0.000 0.000 0.327 9 G C -0.062 174.921 174.900 0.138 0.000 1.145 9 G CA -0.469 44.602 45.100 -0.047 0.000 0.905 9 G HN 0.933 nan 8.290 nan 0.000 0.466 10 G N 0.779 109.628 108.800 0.081 0.000 2.422 10 G HA2 0.409 4.369 3.960 0.000 0.000 0.317 10 G HA3 0.409 4.369 3.960 0.000 0.000 0.317 10 G C -0.724 174.015 174.900 -0.270 0.000 1.210 10 G CA -0.604 44.436 45.100 -0.100 0.000 0.930 10 G HN 0.543 nan 8.290 nan 0.000 0.468 11 N N 2.382 121.001 118.700 -0.134 0.000 2.501 11 N HA 0.148 4.888 4.740 0.000 0.000 0.245 11 N C 0.563 176.105 175.510 0.054 0.000 0.974 11 N CA -1.102 51.882 53.050 -0.111 0.000 0.941 11 N CB 0.706 39.168 38.487 -0.042 0.000 1.122 11 N HN 0.498 nan 8.380 nan 0.000 0.507 12 W N 3.608 124.839 121.300 -0.114 0.000 2.465 12 W HA 0.086 4.746 4.660 -0.000 0.000 0.268 12 W C 1.144 177.621 176.519 -0.070 0.000 1.242 12 W CA -0.143 57.142 57.345 -0.099 0.000 1.248 12 W CB -0.540 28.883 29.460 -0.061 0.000 1.118 12 W HN 0.516 nan 8.180 nan 0.000 0.587 13 K N -1.239 119.241 120.400 0.133 0.000 1.888 13 K HA -0.336 3.984 4.320 0.000 0.000 0.330 13 K C 0.353 177.005 176.600 0.085 0.000 1.719 13 K CA 1.425 57.735 56.287 0.037 0.000 0.669 13 K CB -1.570 30.931 32.500 0.003 0.000 0.941 13 K HN 0.095 nan 8.250 nan 0.000 0.795 14 M N 2.589 122.224 119.600 0.058 0.000 3.347 14 M HA 0.148 4.628 4.480 0.000 0.000 0.260 14 M C -1.106 175.236 176.300 0.070 0.000 1.362 14 M CA -0.002 55.341 55.300 0.072 0.000 1.497 14 M CB -0.142 32.489 32.600 0.052 0.000 1.080 14 M HN 0.300 nan 8.290 nan 0.000 0.592 15 N N 1.648 120.401 118.700 0.088 0.000 2.284 15 N HA 0.795 5.535 4.740 0.000 0.000 0.289 15 N C -0.789 174.729 175.510 0.013 0.000 1.179 15 N CA 0.087 53.156 53.050 0.032 0.000 0.774 15 N CB 2.283 40.761 38.487 -0.016 0.000 1.548 15 N HN 0.693 nan 8.380 nan 0.000 0.473 16 G N 1.068 109.827 108.800 -0.068 0.000 2.629 16 G HA2 -0.016 3.944 3.960 0.000 0.000 0.686 16 G HA3 -0.016 3.944 3.960 0.000 0.000 0.686 16 G C -1.700 173.075 174.900 -0.209 0.000 1.232 16 G CA -0.616 44.373 45.100 -0.186 0.000 0.803 16 G HN 0.780 nan 8.290 nan 0.000 0.638 17 D N -0.712 119.471 120.400 -0.361 0.000 2.652 17 D HA 0.424 5.064 4.640 0.000 0.000 0.285 17 D C 0.991 176.941 176.300 -0.583 0.000 1.173 17 D CA -0.765 53.021 54.000 -0.356 0.000 0.981 17 D CB 0.939 41.657 40.800 -0.138 0.000 1.440 17 D HN 0.461 nan 8.370 nan 0.000 0.485 18 K N -0.157 119.945 120.400 -0.497 0.000 2.057 18 K HA -0.158 4.162 4.320 0.000 0.000 0.207 18 K C 2.036 178.489 176.600 -0.244 0.000 1.049 18 K CA 1.504 57.427 56.287 -0.607 0.000 0.931 18 K CB -0.040 32.058 32.500 -0.671 0.000 0.714 18 K HN 0.389 nan 8.250 nan 0.000 0.440 19 K N 1.261 121.557 120.400 -0.173 0.000 1.978 19 K HA -0.181 4.139 4.320 0.000 0.000 0.214 19 K C 2.262 178.811 176.600 -0.085 0.000 1.049 19 K CA 2.317 58.551 56.287 -0.087 0.000 0.939 19 K CB -0.265 32.186 32.500 -0.081 0.000 0.721 19 K HN 0.127 nan 8.250 nan 0.000 0.441 20 S N 0.402 116.025 115.700 -0.128 0.000 2.399 20 S HA -0.142 4.328 4.470 0.000 0.000 0.231 20 S C 2.046 176.541 174.600 -0.174 0.000 1.022 20 S CA 1.021 59.136 58.200 -0.140 0.000 0.983 20 S CB -0.441 62.659 63.200 -0.166 0.000 0.803 20 S HN 0.300 nan 8.310 nan 0.000 0.480 21 L N 2.477 123.573 121.223 -0.211 0.000 2.027 21 L HA 0.200 4.540 4.340 0.000 0.000 0.206 21 L C 2.736 179.584 176.870 -0.037 0.000 1.074 21 L CA 1.761 56.461 54.840 -0.234 0.000 0.745 21 L CB -1.466 40.408 42.059 -0.309 0.000 0.898 21 L HN 0.449 nan 8.230 nan 0.000 0.433 22 G N -1.263 107.610 108.800 0.122 0.000 2.469 22 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 22 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 22 G C 1.502 176.452 174.900 0.083 0.000 1.150 22 G CA 0.674 45.880 45.100 0.176 0.000 0.763 22 G HN 0.340 nan 8.290 nan 0.000 0.561 23 E N 0.004 120.224 120.200 0.033 0.000 2.070 23 E HA -0.152 4.198 4.350 0.000 0.000 0.197 23 E C 2.551 179.203 176.600 0.087 0.000 1.004 23 E CA 1.256 57.683 56.400 0.046 0.000 0.805 23 E CB -0.423 29.270 29.700 -0.010 0.000 0.744 23 E HN 0.494 nan 8.360 nan 0.000 0.451 24 L N 0.336 121.558 121.223 -0.001 0.000 2.109 24 L HA -0.036 4.304 4.340 0.000 0.000 0.207 24 L C 2.238 179.135 176.870 0.045 0.000 1.086 24 L CA 1.163 55.994 54.840 -0.016 0.000 0.760 24 L CB -0.306 41.658 42.059 -0.160 0.000 0.910 24 L HN 0.020 nan 8.230 nan 0.000 0.437 25 I N -0.229 120.374 120.570 0.056 0.000 2.194 25 I HA -0.367 3.803 4.170 0.000 0.000 0.246 25 I C 2.576 178.738 176.117 0.075 0.000 1.093 25 I CA 1.756 63.109 61.300 0.088 0.000 1.355 25 I CB -0.606 37.415 38.000 0.035 0.000 1.046 25 I HN 0.511 nan 8.210 nan 0.000 0.413 26 H N 1.378 120.451 119.070 0.005 0.000 2.265 26 H HA -0.187 4.369 4.556 0.000 0.000 0.295 26 H C 2.258 177.595 175.328 0.015 0.000 1.084 26 H CA 2.701 58.752 56.048 0.005 0.000 1.261 26 H CB -0.479 29.283 29.762 -0.001 0.000 1.360 26 H HN 0.219 nan 8.280 nan 0.000 0.487 27 T N 0.816 115.253 114.554 -0.194 0.000 2.788 27 T HA -0.124 4.226 4.350 0.000 0.000 0.268 27 T C 2.067 176.709 174.700 -0.097 0.000 1.044 27 T CA 1.212 63.212 62.100 -0.166 0.000 1.139 27 T CB -0.289 68.560 68.868 -0.031 0.000 0.867 27 T HN 0.065 nan 8.240 nan 0.000 0.454 28 L N 1.672 122.882 121.223 -0.020 0.000 1.988 28 L HA 0.045 4.385 4.340 0.000 0.000 0.207 28 L C 2.364 179.223 176.870 -0.017 0.000 1.071 28 L CA 1.496 56.355 54.840 0.032 0.000 0.744 28 L CB -1.276 40.863 42.059 0.133 0.000 0.893 28 L HN 0.117 nan 8.230 nan 0.000 0.433 29 N N 0.016 118.700 118.700 -0.026 0.000 2.049 29 N HA -0.177 4.563 4.740 0.000 0.000 0.198 29 N C 1.596 177.070 175.510 -0.060 0.000 1.030 29 N CA 1.655 54.686 53.050 -0.032 0.000 0.870 29 N CB -0.747 37.728 38.487 -0.020 0.000 1.045 29 N HN 0.419 nan 8.380 nan 0.000 0.434 30 G N -1.177 107.547 108.800 -0.126 0.000 3.124 30 G HA2 0.387 4.348 3.960 0.000 0.000 0.212 30 G HA3 0.387 4.348 3.960 0.000 0.000 0.212 30 G C 0.208 175.058 174.900 -0.083 0.000 1.181 30 G CA 0.446 45.477 45.100 -0.116 0.000 0.803 30 G HN 0.505 nan 8.290 nan 0.000 0.529 31 A N 0.133 122.914 122.820 -0.065 0.000 2.263 31 A HA 0.785 5.105 4.320 0.000 0.000 0.318 31 A C 0.056 177.617 177.584 -0.039 0.000 1.111 31 A CA -0.803 51.205 52.037 -0.049 0.000 0.901 31 A CB 0.921 19.896 19.000 -0.043 0.000 1.280 31 A HN 0.276 nan 8.150 nan 0.000 0.503 32 K N 0.465 120.843 120.400 -0.036 0.000 2.293 32 K HA 0.663 4.983 4.320 0.000 0.000 0.267 32 K C -1.730 174.849 176.600 -0.035 0.000 1.010 32 K CA -0.135 56.134 56.287 -0.031 0.000 0.875 32 K CB 0.618 33.101 32.500 -0.028 0.000 1.106 32 K HN 0.510 nan 8.250 nan 0.000 0.450 33 L N 3.071 124.273 121.223 -0.035 0.000 2.362 33 L HA 0.381 4.721 4.340 0.000 0.000 0.271 33 L C -0.330 176.523 176.870 -0.027 0.000 1.002 33 L CA -1.225 53.591 54.840 -0.041 0.000 0.818 33 L CB 2.279 44.304 42.059 -0.056 0.000 1.298 33 L HN 0.769 nan 8.230 nan 0.000 0.420 34 S N 1.009 116.698 115.700 -0.019 0.000 2.558 34 S HA 0.056 4.526 4.470 0.000 0.000 0.293 34 S C 1.096 175.698 174.600 0.003 0.000 1.292 34 S CA -0.032 58.164 58.200 -0.007 0.000 1.063 34 S CB 1.235 64.439 63.200 0.007 0.000 0.831 34 S HN 0.770 nan 8.310 nan 0.000 0.499 35 A N 1.706 124.529 122.820 0.005 0.000 2.168 35 A HA -0.029 4.291 4.320 0.000 0.000 0.215 35 A C 1.509 179.112 177.584 0.032 0.000 1.152 35 A CA 0.958 53.004 52.037 0.014 0.000 0.716 35 A CB -0.477 18.530 19.000 0.012 0.000 0.794 35 A HN 0.800 nan 8.150 nan 0.000 0.465 36 D N -0.610 119.813 120.400 0.039 0.000 2.183 36 D HA -0.001 4.639 4.640 0.000 0.000 0.203 36 D C 0.464 176.824 176.300 0.101 0.000 0.969 36 D CA 1.152 55.189 54.000 0.062 0.000 0.842 36 D CB 0.091 40.920 40.800 0.050 0.000 0.957 36 D HN 0.340 nan 8.370 nan 0.000 0.484 37 T N -0.285 114.323 114.554 0.089 0.000 2.902 37 T HA 0.300 4.650 4.350 0.000 0.000 0.283 37 T C -0.293 174.417 174.700 0.017 0.000 1.009 37 T CA -0.685 61.484 62.100 0.114 0.000 1.051 37 T CB 2.021 70.972 68.868 0.138 0.000 0.999 37 T HN -0.082 nan 8.240 nan 0.000 0.474 38 E N 2.024 122.201 120.200 -0.039 0.000 2.102 38 E HA 0.493 4.843 4.350 0.000 0.000 0.263 38 E C -0.851 175.478 176.600 -0.452 0.000 0.894 38 E CA -0.743 55.560 56.400 -0.162 0.000 0.746 38 E CB 0.738 30.421 29.700 -0.028 0.000 1.129 38 E HN 0.493 nan 8.360 nan 0.000 0.416 39 V N 2.404 122.120 119.914 -0.330 0.000 2.555 39 V HA 0.777 4.897 4.120 0.000 0.000 0.302 39 V C -1.024 174.880 176.094 -0.318 0.000 1.038 39 V CA -0.484 61.586 62.300 -0.384 0.000 0.887 39 V CB 1.729 33.407 31.823 -0.241 0.000 0.991 39 V HN 0.384 nan 8.190 nan 0.000 0.434 40 V N 3.709 123.383 119.914 -0.400 0.000 2.789 40 V HA 0.591 4.711 4.120 0.000 0.000 0.311 40 V C -0.300 175.667 176.094 -0.212 0.000 1.073 40 V CA -0.394 61.723 62.300 -0.305 0.000 0.921 40 V CB 1.836 33.334 31.823 -0.541 0.000 1.009 40 V HN 1.143 nan 8.190 nan 0.000 0.426 41 C N 2.561 121.707 119.300 -0.257 0.000 2.345 41 C HA 0.799 5.259 4.460 0.000 0.000 0.323 41 C C 0.826 175.448 174.990 -0.614 0.000 1.276 41 C CA -0.793 57.899 59.018 -0.544 0.000 1.543 41 C CB 0.776 28.067 27.740 -0.747 0.000 2.211 41 C HN 1.121 nan 8.230 nan 0.000 0.493 42 G N 2.019 110.378 108.800 -0.736 0.000 2.607 42 G HA2 0.587 4.547 3.960 0.000 0.000 0.332 42 G HA3 0.587 4.547 3.960 0.000 0.000 0.332 42 G C -0.028 174.575 174.900 -0.496 0.000 1.046 42 G CA 0.047 44.873 45.100 -0.456 0.000 1.099 42 G HN 1.154 nan 8.290 nan 0.000 0.451 43 A N 4.372 127.009 122.820 -0.304 0.000 2.282 43 A HA 0.916 5.236 4.320 0.000 0.000 0.319 43 A C -2.393 175.286 177.584 0.159 0.000 1.121 43 A CA -1.597 50.491 52.037 0.085 0.000 0.836 43 A CB 1.036 20.188 19.000 0.254 0.000 1.146 43 A HN 0.466 nan 8.150 nan 0.000 0.494 44 P HA 0.079 nan 4.420 nan 0.000 0.268 44 P C 1.001 178.359 177.300 0.097 0.000 1.205 44 P CA 0.426 63.628 63.100 0.171 0.000 0.771 44 P CB 0.723 32.560 31.700 0.229 0.000 0.858 45 S N 3.719 119.426 115.700 0.012 0.000 2.378 45 S HA -0.306 4.164 4.470 0.000 0.000 0.229 45 S C 1.749 176.319 174.600 -0.051 0.000 1.052 45 S CA 2.114 60.306 58.200 -0.014 0.000 1.084 45 S CB -1.850 61.327 63.200 -0.039 0.000 0.950 45 S HN 0.551 nan 8.310 nan 0.000 0.440 46 I N -0.942 119.526 120.570 -0.170 0.000 2.381 46 I HA -0.181 3.989 4.170 0.000 0.000 0.255 46 I C 1.532 177.466 176.117 -0.305 0.000 1.140 46 I CA 1.531 62.644 61.300 -0.311 0.000 1.404 46 I CB -0.908 36.725 38.000 -0.611 0.000 1.075 46 I HN 0.237 nan 8.210 nan 0.000 0.433 47 Y N -0.276 120.086 120.300 0.103 0.000 2.681 47 Y HA 0.332 4.882 4.550 0.000 0.000 0.267 47 Y C 1.563 177.601 175.900 0.229 0.000 1.166 47 Y CA -0.562 57.652 58.100 0.191 0.000 1.209 47 Y CB -0.075 38.539 38.460 0.257 0.000 1.161 47 Y HN 0.027 nan 8.280 nan 0.000 0.534 48 L N 0.530 121.896 121.223 0.239 0.000 2.005 48 L HA -0.152 4.188 4.340 0.000 0.000 0.207 48 L C 2.106 179.079 176.870 0.171 0.000 1.072 48 L CA 1.946 56.889 54.840 0.172 0.000 0.744 48 L CB -0.573 41.544 42.059 0.096 0.000 0.895 48 L HN 0.222 nan 8.230 nan 0.000 0.433 49 D N -1.230 119.270 120.400 0.166 0.000 2.104 49 D HA -0.317 4.323 4.640 0.000 0.000 0.194 49 D C 2.167 178.583 176.300 0.193 0.000 0.994 49 D CA 1.568 55.657 54.000 0.149 0.000 0.830 49 D CB -0.274 40.604 40.800 0.130 0.000 0.959 49 D HN 0.336 nan 8.370 nan 0.000 0.452 50 F N 0.667 120.693 119.950 0.125 0.000 2.171 50 F HA -0.023 4.504 4.527 0.000 0.000 0.300 50 F C 2.039 177.918 175.800 0.132 0.000 1.090 50 F CA 1.658 59.736 58.000 0.131 0.000 1.293 50 F CB -0.475 38.627 39.000 0.169 0.000 1.013 50 F HN 0.021 nan 8.300 nan 0.000 0.486 51 A N 0.800 123.697 122.820 0.128 0.000 1.858 51 A HA -0.204 4.116 4.320 0.000 0.000 0.216 51 A C 2.219 179.786 177.584 -0.028 0.000 1.190 51 A CA 1.844 53.912 52.037 0.051 0.000 0.617 51 A CB -0.874 18.248 19.000 0.205 0.000 0.827 51 A HN 0.388 nan 8.150 nan 0.000 0.443 52 R N -0.126 120.390 120.500 0.027 0.000 2.083 52 R HA -0.144 4.196 4.340 0.000 0.000 0.237 52 R C 2.287 178.576 176.300 -0.017 0.000 1.137 52 R CA 2.229 58.337 56.100 0.014 0.000 0.951 52 R CB -0.833 29.488 30.300 0.034 0.000 0.851 52 R HN 0.709 nan 8.270 nan 0.000 0.434 53 Q N -0.649 119.133 119.800 -0.030 0.000 2.084 53 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 53 Q C 1.633 177.575 176.000 -0.097 0.000 0.978 53 Q CA 1.986 57.761 55.803 -0.046 0.000 0.844 53 Q CB 0.059 28.784 28.738 -0.022 0.000 0.898 53 Q HN 0.142 nan 8.270 nan 0.000 0.426 54 K N -0.969 119.312 120.400 -0.198 0.000 2.334 54 K HA 0.076 4.396 4.320 0.000 0.000 0.195 54 K C -0.090 176.454 176.600 -0.094 0.000 1.045 54 K CA -0.115 56.058 56.287 -0.191 0.000 1.004 54 K CB 0.435 32.696 32.500 -0.400 0.000 0.837 54 K HN -0.016 nan 8.250 nan 0.000 0.510 55 L N 2.013 123.199 121.223 -0.062 0.000 2.461 55 L HA 0.041 4.381 4.340 0.000 0.000 0.272 55 L C 0.132 177.001 176.870 -0.002 0.000 1.197 55 L CA 0.085 54.923 54.840 -0.004 0.000 0.836 55 L CB 0.463 42.535 42.059 0.022 0.000 1.105 55 L HN 0.206 nan 8.230 nan 0.000 0.477 56 D N 1.728 122.134 120.400 0.009 0.000 2.414 56 D HA 0.169 4.809 4.640 0.000 0.000 0.242 56 D C 1.046 177.352 176.300 0.010 0.000 1.129 56 D CA 0.423 54.427 54.000 0.007 0.000 0.885 56 D CB 1.212 42.015 40.800 0.005 0.000 1.198 56 D HN 0.622 nan 8.370 nan 0.000 0.437 57 A N 4.578 127.404 122.820 0.010 0.000 1.997 57 A HA -0.244 4.076 4.320 0.000 0.000 0.221 57 A C 1.949 179.545 177.584 0.019 0.000 1.172 57 A CA 1.351 53.397 52.037 0.015 0.000 0.645 57 A CB -0.487 18.522 19.000 0.014 0.000 0.813 57 A HN 0.603 nan 8.150 nan 0.000 0.454 58 K N -0.372 120.037 120.400 0.014 0.000 2.147 58 K HA -0.004 4.316 4.320 0.000 0.000 0.205 58 K C 0.511 177.116 176.600 0.008 0.000 1.049 58 K CA 0.493 56.787 56.287 0.012 0.000 0.936 58 K CB -0.566 31.936 32.500 0.003 0.000 0.722 58 K HN 0.562 nan 8.250 nan 0.000 0.446 59 I N 1.178 121.751 120.570 0.006 0.000 2.496 59 I HA 0.043 4.213 4.170 0.000 0.000 0.285 59 I C 1.013 177.137 176.117 0.011 0.000 1.080 59 I CA -0.213 61.086 61.300 -0.002 0.000 1.404 59 I CB 1.143 39.153 38.000 0.017 0.000 1.403 59 I HN -0.037 nan 8.210 nan 0.000 0.539 60 G N 5.156 113.955 108.800 -0.002 0.000 2.451 60 G HA2 0.582 4.542 3.960 0.000 0.000 0.303 60 G HA3 0.582 4.542 3.960 0.000 0.000 0.303 60 G C -0.909 174.009 174.900 0.030 0.000 1.166 60 G CA -0.365 44.775 45.100 0.068 0.000 0.884 60 G HN 0.381 nan 8.290 nan 0.000 0.514 61 V N 0.531 120.499 119.914 0.090 0.000 2.487 61 V HA 0.710 4.830 4.120 0.000 0.000 0.298 61 V C 0.204 176.357 176.094 0.098 0.000 1.028 61 V CA -0.665 61.648 62.300 0.023 0.000 0.860 61 V CB 1.347 33.176 31.823 0.011 0.000 0.991 61 V HN 1.125 nan 8.190 nan 0.000 0.427 62 A N 3.771 126.600 122.820 0.016 0.000 2.350 62 A HA 0.953 5.273 4.320 0.000 0.000 0.324 62 A C 0.015 177.610 177.584 0.018 0.000 1.118 62 A CA -0.302 51.784 52.037 0.082 0.000 0.783 62 A CB 1.511 20.541 19.000 0.050 0.000 1.236 62 A HN 1.275 nan 8.150 nan 0.000 0.457 63 A N 0.952 123.800 122.820 0.047 0.000 2.302 63 A HA 0.519 4.839 4.320 0.000 0.000 0.285 63 A C 0.490 178.080 177.584 0.010 0.000 1.105 63 A CA -0.371 51.677 52.037 0.019 0.000 0.816 63 A CB 0.342 19.356 19.000 0.023 0.000 1.067 63 A HN 0.877 nan 8.150 nan 0.000 0.489 64 Q N -0.131 119.663 119.800 -0.011 0.000 2.403 64 Q HA 0.108 4.448 4.340 0.000 0.000 0.203 64 Q C -0.274 175.714 176.000 -0.019 0.000 0.932 64 Q CA 0.267 56.054 55.803 -0.026 0.000 0.945 64 Q CB 0.091 28.800 28.738 -0.048 0.000 1.045 64 Q HN 0.755 nan 8.270 nan 0.000 0.511 65 N N -1.058 117.638 118.700 -0.007 0.000 3.951 65 N HA 0.215 4.955 4.740 0.000 0.000 0.222 65 N C -2.001 173.513 175.510 0.007 0.000 1.352 65 N CA -0.420 52.628 53.050 -0.004 0.000 0.852 65 N CB 0.867 39.333 38.487 -0.035 0.000 1.444 65 N HN 0.109 nan 8.380 nan 0.000 0.473 66 C N -1.262 118.052 119.300 0.025 0.000 3.216 66 C HA 0.710 5.170 4.460 0.000 0.000 0.346 66 C C -1.788 173.269 174.990 0.111 0.000 1.384 66 C CA -1.051 57.997 59.018 0.049 0.000 1.208 66 C CB 0.098 27.858 27.740 0.032 0.000 1.483 66 C HN 0.709 nan 8.230 nan 0.000 0.453 67 Y N 1.164 121.439 120.300 -0.042 0.000 2.496 67 Y HA 0.559 5.109 4.550 0.000 0.000 0.331 67 Y C 1.400 177.273 175.900 -0.045 0.000 1.140 67 Y CA -0.904 57.138 58.100 -0.097 0.000 1.166 67 Y CB 1.439 39.777 38.460 -0.204 0.000 1.249 67 Y HN 0.827 nan 8.280 nan 0.000 0.479 68 K N 1.450 121.396 120.400 -0.756 0.000 2.589 68 K HA 0.054 4.374 4.320 0.000 0.000 0.195 68 K C -0.370 175.814 176.600 -0.694 0.000 1.040 68 K CA 0.619 56.518 56.287 -0.647 0.000 0.950 68 K CB -0.178 31.796 32.500 -0.876 0.000 0.781 68 K HN 0.244 nan 8.250 nan 0.000 0.486 69 V N -0.404 119.251 119.914 -0.432 0.000 3.130 69 V HA 0.167 4.287 4.120 0.000 0.000 0.310 69 V C -2.002 174.129 176.094 0.061 0.000 1.158 69 V CA -2.240 59.846 62.300 -0.357 0.000 1.029 69 V CB 2.390 34.023 31.823 -0.317 0.000 1.057 69 V HN -0.149 nan 8.190 nan 0.000 0.436 70 P HA 0.015 nan 4.420 nan 0.000 0.212 70 P C -0.859 176.524 177.300 0.138 0.000 1.180 70 P CA 1.178 64.376 63.100 0.163 0.000 0.902 70 P CB 0.119 31.892 31.700 0.121 0.000 0.778 71 K N -2.597 117.886 120.400 0.139 0.000 2.509 71 K HA 0.761 5.081 4.320 0.000 0.000 0.266 71 K C -0.526 176.222 176.600 0.248 0.000 0.987 71 K CA -1.004 55.381 56.287 0.164 0.000 0.868 71 K CB 1.882 34.442 32.500 0.101 0.000 1.421 71 K HN 0.197 nan 8.250 nan 0.000 0.444 72 G N -0.627 108.306 108.800 0.220 0.000 2.361 72 G HA2 0.330 4.290 3.960 0.000 0.000 0.305 72 G HA3 0.330 4.290 3.960 0.000 0.000 0.305 72 G C -1.257 173.598 174.900 -0.076 0.000 1.367 72 G CA -0.573 44.618 45.100 0.152 0.000 0.951 72 G HN 0.783 nan 8.290 nan 0.000 0.615 73 A N -0.013 122.517 122.820 -0.484 0.000 3.065 73 A HA 0.541 4.861 4.320 0.000 0.000 0.262 73 A C -0.307 176.610 177.584 -1.112 0.000 1.901 73 A CA 0.393 52.050 52.037 -0.632 0.000 1.475 73 A CB -1.328 17.362 19.000 -0.516 0.000 0.984 73 A HN 0.998 nan 8.150 nan 0.000 0.618 74 F N 0.020 119.930 119.950 -0.067 0.000 2.622 74 F HA 0.206 4.733 4.527 0.000 0.000 0.338 74 F C 0.669 176.386 175.800 -0.137 0.000 1.334 74 F CA -0.639 57.268 58.000 -0.155 0.000 1.179 74 F CB 0.524 39.357 39.000 -0.279 0.000 1.471 74 F HN 0.059 nan 8.300 nan 0.000 0.576 75 T N 1.182 115.709 114.554 -0.044 0.000 2.908 75 T HA 0.337 4.687 4.350 0.000 0.000 0.301 75 T C 1.167 175.848 174.700 -0.032 0.000 1.019 75 T CA 1.449 63.527 62.100 -0.036 0.000 1.152 75 T CB 0.495 69.332 68.868 -0.053 0.000 0.966 75 T HN 0.998 nan 8.240 nan 0.000 0.540 76 G N 2.512 111.294 108.800 -0.029 0.000 2.159 76 G HA2 -0.189 3.771 3.960 0.000 0.000 0.256 76 G HA3 -0.189 3.771 3.960 0.000 0.000 0.256 76 G C 0.004 174.870 174.900 -0.056 0.000 0.977 76 G CA -0.206 44.867 45.100 -0.046 0.000 0.652 76 G HN 0.595 nan 8.290 nan 0.000 0.531 77 E N -0.693 119.486 120.200 -0.036 0.000 2.232 77 E HA 0.850 5.200 4.350 0.000 0.000 0.265 77 E C -0.010 176.601 176.600 0.017 0.000 1.001 77 E CA -0.945 55.435 56.400 -0.033 0.000 0.870 77 E CB 1.548 31.210 29.700 -0.063 0.000 1.175 77 E HN 0.277 nan 8.360 nan 0.000 0.407 78 I N 0.425 121.015 120.570 0.033 0.000 2.619 78 I HA 0.219 4.389 4.170 0.000 0.000 0.292 78 I C -0.669 175.495 176.117 0.080 0.000 1.100 78 I CA -0.298 61.030 61.300 0.046 0.000 1.043 78 I CB 1.861 39.871 38.000 0.016 0.000 1.239 78 I HN 0.473 nan 8.210 nan 0.000 0.420 79 S N 5.655 121.404 115.700 0.082 0.000 2.593 79 S HA 0.578 5.048 4.470 0.000 0.000 0.297 79 S C -2.197 172.424 174.600 0.034 0.000 1.112 79 S CA -1.423 56.834 58.200 0.095 0.000 1.043 79 S CB 1.804 65.084 63.200 0.133 0.000 1.054 79 S HN 0.350 nan 8.310 nan 0.000 0.516 80 P HA -0.131 nan 4.420 nan 0.000 0.217 80 P C 1.463 178.722 177.300 -0.068 0.000 1.148 80 P CA 1.987 65.033 63.100 -0.090 0.000 0.834 80 P CB -0.271 31.274 31.700 -0.258 0.000 0.783 81 A N -0.911 121.888 122.820 -0.035 0.000 1.933 81 A HA -0.166 4.154 4.320 0.000 0.000 0.218 81 A C 2.210 179.794 177.584 -0.001 0.000 1.175 81 A CA 1.878 53.907 52.037 -0.014 0.000 0.628 81 A CB -1.319 17.697 19.000 0.026 0.000 0.814 81 A HN 0.142 nan 8.150 nan 0.000 0.444 82 M N -0.784 118.824 119.600 0.013 0.000 2.200 82 M HA 0.001 4.481 4.480 0.000 0.000 0.265 82 M C 2.010 178.315 176.300 0.009 0.000 1.066 82 M CA 1.112 56.422 55.300 0.017 0.000 1.127 82 M CB -0.507 32.109 32.600 0.027 0.000 1.379 82 M HN 0.368 nan 8.290 nan 0.000 0.420 83 I N 0.601 121.171 120.570 0.000 0.000 2.069 83 I HA -0.347 3.823 4.170 0.000 0.000 0.237 83 I C 2.362 178.476 176.117 -0.005 0.000 1.053 83 I CA 1.633 62.932 61.300 -0.001 0.000 1.311 83 I CB -0.559 37.435 38.000 -0.009 0.000 1.030 83 I HN 0.239 nan 8.210 nan 0.000 0.398 84 K N 0.390 120.775 120.400 -0.025 0.000 2.127 84 K HA -0.304 4.016 4.320 0.000 0.000 0.208 84 K C 1.723 178.316 176.600 -0.013 0.000 1.047 84 K CA 2.328 58.597 56.287 -0.030 0.000 0.927 84 K CB -0.308 32.165 32.500 -0.045 0.000 0.716 84 K HN 0.358 nan 8.250 nan 0.000 0.450 85 D N 0.504 120.902 120.400 -0.004 0.000 2.097 85 D HA -0.144 4.496 4.640 0.000 0.000 0.195 85 D C 1.610 177.918 176.300 0.013 0.000 0.989 85 D CA 1.331 55.335 54.000 0.006 0.000 0.827 85 D CB 0.024 40.830 40.800 0.010 0.000 0.966 85 D HN 0.310 nan 8.370 nan 0.000 0.456 86 I N -2.985 117.597 120.570 0.019 0.000 3.334 86 I HA 0.306 4.476 4.170 0.000 0.000 0.282 86 I C 1.500 177.633 176.117 0.027 0.000 1.313 86 I CA 0.728 62.046 61.300 0.030 0.000 1.396 86 I CB -0.281 37.745 38.000 0.042 0.000 1.054 86 I HN 0.141 nan 8.210 nan 0.000 0.495 87 G N 0.595 109.405 108.800 0.016 0.000 2.132 87 G HA2 -0.124 3.836 3.960 0.000 0.000 0.234 87 G HA3 -0.124 3.836 3.960 0.000 0.000 0.234 87 G C 0.326 175.235 174.900 0.015 0.000 0.989 87 G CA -0.109 44.998 45.100 0.012 0.000 0.676 87 G HN 0.970 nan 8.290 nan 0.000 0.522 88 A N -0.420 122.412 122.820 0.019 0.000 2.322 88 A HA 0.885 5.205 4.320 0.000 0.000 0.269 88 A C 1.258 178.851 177.584 0.015 0.000 1.094 88 A CA 0.758 52.816 52.037 0.034 0.000 0.807 88 A CB 1.129 20.154 19.000 0.041 0.000 1.047 88 A HN 1.748 nan 8.150 nan 0.000 0.487 89 A N 0.685 123.532 122.820 0.044 0.000 2.358 89 A HA 0.457 4.777 4.320 0.000 0.000 0.223 89 A C -0.071 177.389 177.584 -0.207 0.000 1.218 89 A CA -0.076 51.908 52.037 -0.088 0.000 0.942 89 A CB 0.126 19.075 19.000 -0.086 0.000 1.005 89 A HN 0.765 nan 8.150 nan 0.000 0.514 90 W N -2.658 118.640 121.300 -0.005 0.000 2.902 90 W HA 0.634 5.294 4.660 -0.000 0.000 0.346 90 W C -0.710 175.800 176.519 -0.016 0.000 1.139 90 W CA -0.694 56.653 57.345 0.004 0.000 1.139 90 W CB 1.750 31.239 29.460 0.049 0.000 1.439 90 W HN -0.083 nan 8.180 nan 0.000 0.558 91 V N 3.137 123.215 119.914 0.274 0.000 2.808 91 V HA 0.513 4.633 4.120 0.000 0.000 0.308 91 V C -1.043 175.145 176.094 0.157 0.000 1.099 91 V CA -1.009 61.375 62.300 0.140 0.000 0.920 91 V CB 1.684 33.539 31.823 0.053 0.000 1.014 91 V HN 0.451 nan 8.190 nan 0.000 0.425 92 I N 7.309 127.941 120.570 0.102 0.000 2.304 92 I HA 0.424 4.594 4.170 0.000 0.000 0.291 92 I C -0.623 175.536 176.117 0.070 0.000 1.018 92 I CA -0.133 61.218 61.300 0.086 0.000 1.260 92 I CB 0.969 39.007 38.000 0.062 0.000 1.390 92 I HN 0.360 nan 8.210 nan 0.000 0.475 93 L N 5.508 126.769 121.223 0.065 0.000 2.385 93 L HA 0.554 4.894 4.340 0.000 0.000 0.273 93 L C 0.710 177.605 176.870 0.041 0.000 0.990 93 L CA -0.573 54.294 54.840 0.044 0.000 0.821 93 L CB 1.943 44.014 42.059 0.020 0.000 1.279 93 L HN 0.837 nan 8.230 nan 0.000 0.412 94 G N 0.753 109.579 108.800 0.043 0.000 2.182 94 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 94 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 94 G C 0.189 175.100 174.900 0.018 0.000 1.042 94 G CA -0.139 44.974 45.100 0.022 0.000 0.775 94 G HN 0.800 nan 8.290 nan 0.000 0.501 95 H N 1.319 120.376 119.070 -0.022 0.000 3.034 95 H HA 0.236 4.792 4.556 0.000 0.000 0.324 95 H C 2.020 177.323 175.328 -0.042 0.000 1.015 95 H CA 1.025 57.061 56.048 -0.020 0.000 1.429 95 H CB 0.836 30.595 29.762 -0.005 0.000 1.429 95 H HN 0.411 nan 8.280 nan 0.000 0.585 96 S N 3.289 118.796 115.700 -0.322 0.000 2.423 96 S HA -0.240 4.230 4.470 0.000 0.000 0.238 96 S C 1.507 176.159 174.600 0.087 0.000 1.028 96 S CA 1.685 59.834 58.200 -0.085 0.000 1.000 96 S CB -0.104 63.085 63.200 -0.019 0.000 0.797 96 S HN 0.766 nan 8.310 nan 0.000 0.487 97 E N 1.318 121.787 120.200 0.448 0.000 2.047 97 E HA -0.033 4.317 4.350 0.000 0.000 0.191 97 E C 2.555 179.288 176.600 0.223 0.000 0.987 97 E CA 0.922 57.485 56.400 0.271 0.000 0.799 97 E CB -0.120 29.730 29.700 0.251 0.000 0.752 97 E HN 0.434 nan 8.360 nan 0.000 0.449 98 R N 0.834 121.481 120.500 0.246 0.000 2.091 98 R HA -0.108 4.232 4.340 0.000 0.000 0.238 98 R C 2.335 178.682 176.300 0.078 0.000 1.136 98 R CA 1.166 57.410 56.100 0.240 0.000 0.959 98 R CB -0.466 29.908 30.300 0.124 0.000 0.856 98 R HN 0.141 nan 8.270 nan 0.000 0.437 99 R N -0.134 120.283 120.500 -0.139 0.000 2.070 99 R HA -0.137 4.203 4.340 0.000 0.000 0.232 99 R C 2.084 178.064 176.300 -0.533 0.000 1.138 99 R CA 1.996 57.838 56.100 -0.430 0.000 0.936 99 R CB -0.243 29.589 30.300 -0.780 0.000 0.839 99 R HN 0.498 nan 8.270 nan 0.000 0.429 100 H N -1.577 117.516 119.070 0.038 0.000 2.520 100 H HA 0.089 4.645 4.556 -0.000 0.000 0.279 100 H C 1.828 177.104 175.328 -0.087 0.000 0.990 100 H CA 0.506 56.545 56.048 -0.015 0.000 1.288 100 H CB 0.480 30.232 29.762 -0.017 0.000 1.446 100 H HN -0.036 nan 8.280 nan 0.000 0.538 101 V N -0.156 119.696 119.914 -0.104 0.000 2.446 101 V HA -0.111 4.009 4.120 0.000 0.000 0.244 101 V C 1.019 176.720 176.094 -0.654 0.000 1.039 101 V CA 1.341 63.378 62.300 -0.438 0.000 1.045 101 V CB -0.247 31.239 31.823 -0.563 0.000 0.681 101 V HN 0.280 nan 8.190 nan 0.000 0.459 102 F N 0.683 120.631 119.950 -0.002 0.000 2.727 102 F HA 0.506 5.033 4.527 0.000 0.000 0.302 102 F C 1.837 177.634 175.800 -0.005 0.000 1.097 102 F CA 0.485 58.483 58.000 -0.003 0.000 1.330 102 F CB -0.076 38.919 39.000 -0.008 0.000 1.084 102 F HN 0.259 nan 8.300 nan 0.000 0.578 103 G N 0.475 109.318 108.800 0.072 0.000 2.148 103 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 103 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 103 G C 0.129 175.065 174.900 0.061 0.000 0.981 103 G CA -0.222 44.916 45.100 0.063 0.000 0.670 103 G HN 0.391 nan 8.290 nan 0.000 0.528 104 E N 1.196 121.430 120.200 0.056 0.000 2.376 104 E HA 0.392 4.742 4.350 0.000 0.000 0.266 104 E C 0.912 177.522 176.600 0.017 0.000 1.009 104 E CA 0.550 56.975 56.400 0.042 0.000 0.902 104 E CB 0.750 30.474 29.700 0.041 0.000 0.972 104 E HN 0.554 nan 8.360 nan 0.000 0.439 105 S N 2.388 118.105 115.700 0.028 0.000 2.654 105 S HA 0.118 4.588 4.470 0.000 0.000 0.283 105 S C 0.668 175.278 174.600 0.015 0.000 1.180 105 S CA -0.841 57.373 58.200 0.024 0.000 1.021 105 S CB 1.624 64.842 63.200 0.030 0.000 1.018 105 S HN 0.397 nan 8.310 nan 0.000 0.532 106 D N 1.359 121.770 120.400 0.019 0.000 2.177 106 D HA -0.241 4.399 4.640 0.000 0.000 0.189 106 D C 1.895 178.200 176.300 0.008 0.000 1.002 106 D CA 2.340 56.349 54.000 0.014 0.000 0.845 106 D CB -0.475 40.337 40.800 0.021 0.000 0.960 106 D HN 0.950 nan 8.370 nan 0.000 0.447 107 E N 0.226 120.432 120.200 0.010 0.000 2.118 107 E HA -0.179 4.171 4.350 0.000 0.000 0.195 107 E C 2.368 178.961 176.600 -0.012 0.000 0.992 107 E CA 0.751 57.152 56.400 0.002 0.000 0.804 107 E CB -0.407 29.297 29.700 0.006 0.000 0.741 107 E HN 0.298 nan 8.360 nan 0.000 0.458 108 L N 0.600 121.821 121.223 -0.005 0.000 1.976 108 L HA -0.171 4.169 4.340 0.000 0.000 0.209 108 L C 2.556 179.409 176.870 -0.028 0.000 1.071 108 L CA 1.648 56.479 54.840 -0.015 0.000 0.746 108 L CB -0.398 41.672 42.059 0.018 0.000 0.890 108 L HN 0.327 nan 8.230 nan 0.000 0.432 109 I N 0.139 120.701 120.570 -0.012 0.000 2.113 109 I HA -0.321 3.849 4.170 0.000 0.000 0.242 109 I C 2.604 178.702 176.117 -0.030 0.000 1.064 109 I CA 1.762 63.053 61.300 -0.015 0.000 1.320 109 I CB -0.883 37.112 38.000 -0.008 0.000 1.028 109 I HN 0.401 nan 8.210 nan 0.000 0.406 110 G N -0.681 108.102 108.800 -0.028 0.000 2.440 110 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 110 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 110 G C 1.570 176.439 174.900 -0.051 0.000 1.154 110 G CA 0.757 45.835 45.100 -0.036 0.000 0.767 110 G HN 0.387 nan 8.290 nan 0.000 0.552 111 Q N 0.018 119.782 119.800 -0.060 0.000 2.124 111 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 111 Q C 2.649 178.596 176.000 -0.089 0.000 0.977 111 Q CA 1.396 57.146 55.803 -0.089 0.000 0.850 111 Q CB -0.053 28.611 28.738 -0.122 0.000 0.901 111 Q HN 0.446 nan 8.270 nan 0.000 0.429 112 K N -0.398 119.952 120.400 -0.084 0.000 2.057 112 K HA -0.141 4.179 4.320 0.000 0.000 0.207 112 K C 2.064 178.638 176.600 -0.044 0.000 1.049 112 K CA 1.465 57.715 56.287 -0.062 0.000 0.931 112 K CB -0.236 32.238 32.500 -0.044 0.000 0.714 112 K HN 0.064 nan 8.250 nan 0.000 0.440 113 V N 1.663 121.542 119.914 -0.058 0.000 2.255 113 V HA -0.291 3.829 4.120 0.000 0.000 0.247 113 V C 2.447 178.487 176.094 -0.091 0.000 1.051 113 V CA 2.165 64.416 62.300 -0.081 0.000 1.018 113 V CB -0.741 31.022 31.823 -0.101 0.000 0.641 113 V HN 0.393 nan 8.190 nan 0.000 0.445 114 A N -1.373 121.402 122.820 -0.075 0.000 1.933 114 A HA -0.298 4.022 4.320 0.000 0.000 0.218 114 A C 2.210 179.779 177.584 -0.026 0.000 1.175 114 A CA 2.087 54.084 52.037 -0.067 0.000 0.628 114 A CB -0.936 18.033 19.000 -0.053 0.000 0.814 114 A HN 0.762 nan 8.150 nan 0.000 0.444 115 H N -0.473 118.526 119.070 -0.118 0.000 2.321 115 H HA -0.061 4.495 4.556 0.000 0.000 0.300 115 H C 2.353 177.619 175.328 -0.104 0.000 1.087 115 H CA 1.212 57.191 56.048 -0.115 0.000 1.319 115 H CB -0.004 29.673 29.762 -0.142 0.000 1.379 115 H HN 0.455 nan 8.280 nan 0.000 0.501 116 A N 1.183 123.881 122.820 -0.203 0.000 1.865 116 A HA -0.167 4.153 4.320 0.000 0.000 0.217 116 A C 2.400 179.848 177.584 -0.226 0.000 1.191 116 A CA 1.402 53.287 52.037 -0.252 0.000 0.623 116 A CB -0.705 18.207 19.000 -0.146 0.000 0.826 116 A HN 0.333 nan 8.150 nan 0.000 0.444 117 L N -0.339 120.778 121.223 -0.177 0.000 2.017 117 L HA -0.126 4.214 4.340 0.000 0.000 0.208 117 L C 3.011 179.792 176.870 -0.150 0.000 1.073 117 L CA 1.929 56.667 54.840 -0.170 0.000 0.745 117 L CB -1.432 40.526 42.059 -0.167 0.000 0.894 117 L HN 0.420 nan 8.230 nan 0.000 0.432 118 A N -1.208 121.538 122.820 -0.123 0.000 2.084 118 A HA -0.185 4.135 4.320 0.000 0.000 0.221 118 A C 2.003 179.526 177.584 -0.101 0.000 1.161 118 A CA 1.590 53.580 52.037 -0.079 0.000 0.653 118 A CB -0.314 18.683 19.000 -0.005 0.000 0.802 118 A HN 0.477 nan 8.150 nan 0.000 0.457 119 E N -2.290 117.805 120.200 -0.174 0.000 2.498 119 E HA 0.250 4.600 4.350 0.000 0.000 0.203 119 E C 1.152 177.657 176.600 -0.157 0.000 1.013 119 E CA 0.672 56.965 56.400 -0.178 0.000 0.927 119 E CB 0.443 29.958 29.700 -0.308 0.000 1.012 119 E HN 0.776 nan 8.360 nan 0.000 0.482 120 G N 1.289 109.991 108.800 -0.164 0.000 2.179 120 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 120 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 120 G C 0.360 175.130 174.900 -0.216 0.000 0.990 120 G CA 0.087 45.087 45.100 -0.166 0.000 0.646 120 G HN 0.154 nan 8.290 nan 0.000 0.517 121 L N 0.450 121.530 121.223 -0.238 0.000 2.469 121 L HA 0.686 5.026 4.340 0.000 0.000 0.253 121 L C 1.267 177.889 176.870 -0.413 0.000 1.143 121 L CA -0.329 54.333 54.840 -0.297 0.000 0.804 121 L CB 0.778 42.710 42.059 -0.212 0.000 1.214 121 L HN 0.183 nan 8.230 nan 0.000 0.476 122 G N -0.131 108.270 108.800 -0.666 0.000 2.388 122 G HA2 0.554 4.514 3.960 0.000 0.000 0.330 122 G HA3 0.554 4.514 3.960 0.000 0.000 0.330 122 G C -1.185 173.596 174.900 -0.198 0.000 1.142 122 G CA -0.287 44.175 45.100 -1.063 0.000 0.908 122 G HN 0.257 nan 8.290 nan 0.000 0.473 123 V N 2.520 122.472 119.914 0.064 0.000 2.487 123 V HA 0.380 4.500 4.120 0.000 0.000 0.298 123 V C -0.438 175.841 176.094 0.309 0.000 1.028 123 V CA -0.542 61.871 62.300 0.189 0.000 0.860 123 V CB 1.648 33.475 31.823 0.008 0.000 0.991 123 V HN 0.639 nan 8.190 nan 0.000 0.427 124 I N 4.741 125.454 120.570 0.238 0.000 2.347 124 I HA 0.577 4.747 4.170 0.000 0.000 0.283 124 I C 0.623 176.770 176.117 0.050 0.000 1.058 124 I CA -0.009 61.341 61.300 0.084 0.000 1.202 124 I CB 1.272 39.278 38.000 0.009 0.000 1.386 124 I HN 0.641 nan 8.210 nan 0.000 0.475 125 A N 5.192 128.027 122.820 0.025 0.000 2.327 125 A HA 0.591 4.911 4.320 0.000 0.000 0.283 125 A C -0.346 177.244 177.584 0.009 0.000 1.127 125 A CA -0.308 51.738 52.037 0.014 0.000 0.810 125 A CB 0.406 19.407 19.000 0.001 0.000 1.066 125 A HN 0.735 nan 8.150 nan 0.000 0.492 126 C N 3.945 123.247 119.300 0.004 0.000 2.303 126 C HA 0.748 5.208 4.460 0.000 0.000 0.326 126 C C 0.020 175.006 174.990 -0.008 0.000 1.285 126 C CA -0.527 58.479 59.018 -0.019 0.000 1.675 126 C CB -0.137 27.568 27.740 -0.058 0.000 2.289 126 C HN 0.727 nan 8.230 nan 0.000 0.512 127 I N 0.837 121.418 120.570 0.018 0.000 2.994 127 I HA 0.984 5.154 4.170 0.000 0.000 0.306 127 I C -0.419 175.777 176.117 0.131 0.000 1.195 127 I CA -0.510 60.827 61.300 0.061 0.000 1.001 127 I CB 1.641 39.670 38.000 0.048 0.000 1.244 127 I HN 0.835 nan 8.210 nan 0.000 0.437 128 G N 4.019 112.921 108.800 0.170 0.000 2.429 128 G HA2 0.429 4.389 3.960 0.000 0.000 0.300 128 G HA3 0.429 4.389 3.960 0.000 0.000 0.300 128 G C -1.676 173.363 174.900 0.232 0.000 1.598 128 G CA -0.572 44.659 45.100 0.220 0.000 0.863 128 G HN 1.052 nan 8.290 nan 0.000 0.614 129 E N 1.178 121.589 120.200 0.351 0.000 2.222 129 E HA 0.563 4.913 4.350 0.000 0.000 0.267 129 E C -0.422 176.332 176.600 0.257 0.000 0.963 129 E CA -0.643 55.885 56.400 0.213 0.000 0.837 129 E CB 1.908 31.679 29.700 0.119 0.000 1.183 129 E HN 0.467 nan 8.360 nan 0.000 0.403 130 K N 0.988 121.449 120.400 0.103 0.000 2.102 130 K HA 0.251 4.571 4.320 0.000 0.000 0.244 130 K C 1.224 177.918 176.600 0.156 0.000 1.021 130 K CA -0.624 55.710 56.287 0.078 0.000 0.913 130 K CB 1.006 33.472 32.500 -0.058 0.000 1.062 130 K HN 0.378 nan 8.250 nan 0.000 0.485 131 L N 1.461 122.789 121.223 0.175 0.000 1.989 131 L HA -0.280 4.060 4.340 0.000 0.000 0.211 131 L C 2.068 178.964 176.870 0.043 0.000 1.071 131 L CA 2.258 57.193 54.840 0.158 0.000 0.749 131 L CB -0.561 41.581 42.059 0.139 0.000 0.890 131 L HN 0.852 nan 8.230 nan 0.000 0.431 132 D N -0.744 119.670 120.400 0.023 0.000 2.133 132 D HA -0.309 4.331 4.640 0.000 0.000 0.192 132 D C 1.707 177.998 176.300 -0.015 0.000 1.001 132 D CA 2.041 56.040 54.000 -0.002 0.000 0.844 132 D CB -0.296 40.498 40.800 -0.009 0.000 0.944 132 D HN 0.446 nan 8.370 nan 0.000 0.447 133 E N -0.193 119.997 120.200 -0.017 0.000 2.028 133 E HA -0.192 4.158 4.350 0.000 0.000 0.191 133 E C 2.289 178.844 176.600 -0.074 0.000 0.988 133 E CA 0.997 57.376 56.400 -0.035 0.000 0.799 133 E CB -0.178 29.510 29.700 -0.020 0.000 0.755 133 E HN 0.286 nan 8.360 nan 0.000 0.447 134 R N 1.413 121.848 120.500 -0.107 0.000 2.097 134 R HA -0.256 4.084 4.340 0.000 0.000 0.236 134 R C 2.130 178.321 176.300 -0.182 0.000 1.135 134 R CA 2.105 58.060 56.100 -0.242 0.000 0.934 134 R CB -0.139 29.873 30.300 -0.479 0.000 0.846 134 R HN 0.104 nan 8.270 nan 0.000 0.431 135 E N -0.351 119.779 120.200 -0.117 0.000 2.035 135 E HA -0.240 4.110 4.350 0.000 0.000 0.204 135 E C 1.780 178.339 176.600 -0.067 0.000 1.025 135 E CA 1.850 58.203 56.400 -0.078 0.000 0.835 135 E CB -0.274 29.405 29.700 -0.035 0.000 0.764 135 E HN 0.555 nan 8.360 nan 0.000 0.457 136 A N -0.317 122.470 122.820 -0.054 0.000 2.234 136 A HA -0.006 4.314 4.320 0.000 0.000 0.216 136 A C 1.780 179.332 177.584 -0.053 0.000 1.167 136 A CA 1.333 53.344 52.037 -0.043 0.000 0.698 136 A CB -0.888 18.093 19.000 -0.033 0.000 0.779 136 A HN 0.527 nan 8.150 nan 0.000 0.475 137 G N -1.636 107.119 108.800 -0.076 0.000 2.155 137 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 137 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 137 G C 0.467 175.316 174.900 -0.086 0.000 0.983 137 G CA 0.444 45.492 45.100 -0.087 0.000 0.676 137 G HN 0.559 nan 8.290 nan 0.000 0.528 138 I N 1.828 122.350 120.570 -0.081 0.000 3.688 138 I HA 0.115 4.285 4.170 0.000 0.000 0.307 138 I C 2.249 178.300 176.117 -0.109 0.000 1.287 138 I CA 1.030 62.286 61.300 -0.074 0.000 1.192 138 I CB -0.091 37.880 38.000 -0.047 0.000 1.043 138 I HN 0.208 nan 8.210 nan 0.000 0.442 139 T N 0.076 114.539 114.554 -0.150 0.000 2.614 139 T HA -0.192 4.158 4.350 0.000 0.000 0.263 139 T C 1.736 176.248 174.700 -0.313 0.000 1.055 139 T CA 1.559 63.540 62.100 -0.198 0.000 1.162 139 T CB -0.107 68.627 68.868 -0.224 0.000 0.863 139 T HN 0.362 nan 8.240 nan 0.000 0.414 140 E N 1.045 121.005 120.200 -0.399 0.000 2.086 140 E HA -0.187 4.163 4.350 0.000 0.000 0.200 140 E C 2.247 178.488 176.600 -0.598 0.000 1.012 140 E CA 1.146 57.065 56.400 -0.802 0.000 0.812 140 E CB -0.149 29.239 29.700 -0.520 0.000 0.743 140 E HN 0.223 nan 8.360 nan 0.000 0.453 141 K N 0.951 121.223 120.400 -0.213 0.000 2.000 141 K HA -0.221 4.099 4.320 0.000 0.000 0.218 141 K C 2.107 178.657 176.600 -0.084 0.000 1.053 141 K CA 1.791 58.042 56.287 -0.060 0.000 0.946 141 K CB -0.724 31.763 32.500 -0.022 0.000 0.723 141 K HN 0.102 nan 8.250 nan 0.000 0.446 142 V N 1.553 121.402 119.914 -0.108 0.000 2.233 142 V HA -0.258 3.862 4.120 0.000 0.000 0.247 142 V C 2.548 178.585 176.094 -0.095 0.000 1.050 142 V CA 2.104 64.362 62.300 -0.070 0.000 1.010 142 V CB -0.578 31.217 31.823 -0.046 0.000 0.637 142 V HN 0.473 nan 8.190 nan 0.000 0.444 143 V N -2.563 117.239 119.914 -0.187 0.000 2.626 143 V HA -0.176 3.944 4.120 0.000 0.000 0.252 143 V C 2.267 178.250 176.094 -0.184 0.000 1.067 143 V CA 1.817 64.010 62.300 -0.177 0.000 1.081 143 V CB -1.002 30.697 31.823 -0.207 0.000 0.686 143 V HN 0.362 nan 8.190 nan 0.000 0.468 144 F N 1.445 121.225 119.950 -0.284 0.000 2.206 144 F HA 0.138 4.665 4.527 0.000 0.000 0.298 144 F C 2.609 178.157 175.800 -0.420 0.000 1.090 144 F CA 1.128 58.806 58.000 -0.536 0.000 1.323 144 F CB -0.827 37.969 39.000 -0.339 0.000 1.028 144 F HN 0.284 nan 8.300 nan 0.000 0.492 145 E N -0.279 119.911 120.200 -0.017 0.000 2.216 145 E HA -0.150 4.200 4.350 0.000 0.000 0.192 145 E C 2.039 178.614 176.600 -0.042 0.000 0.988 145 E CA 0.514 56.911 56.400 -0.006 0.000 0.834 145 E CB -0.183 29.534 29.700 0.028 0.000 0.772 145 E HN 0.559 nan 8.360 nan 0.000 0.479 146 Q N 0.125 119.887 119.800 -0.063 0.000 2.079 146 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 146 Q C 2.166 178.109 176.000 -0.094 0.000 0.974 146 Q CA 1.558 57.331 55.803 -0.051 0.000 0.840 146 Q CB -0.037 28.686 28.738 -0.026 0.000 0.898 146 Q HN 0.204 nan 8.270 nan 0.000 0.430 147 T N 1.301 115.728 114.554 -0.212 0.000 2.737 147 T HA -0.122 4.228 4.350 0.000 0.000 0.265 147 T C 1.750 176.283 174.700 -0.280 0.000 1.038 147 T CA 1.033 62.941 62.100 -0.320 0.000 1.144 147 T CB -0.108 68.361 68.868 -0.666 0.000 0.866 147 T HN 0.025 nan 8.240 nan 0.000 0.434 148 K N 2.227 122.416 120.400 -0.352 0.000 2.059 148 K HA -0.032 4.289 4.320 0.000 0.000 0.212 148 K C 2.377 179.038 176.600 0.101 0.000 1.050 148 K CA 2.000 58.297 56.287 0.016 0.000 0.927 148 K CB -1.083 31.464 32.500 0.077 0.000 0.714 148 K HN 0.330 nan 8.250 nan 0.000 0.447 149 A N 0.730 123.568 122.820 0.029 0.000 1.972 149 A HA -0.092 4.228 4.320 0.000 0.000 0.219 149 A C 2.393 179.996 177.584 0.031 0.000 1.169 149 A CA 1.539 53.598 52.037 0.036 0.000 0.635 149 A CB -0.451 18.558 19.000 0.016 0.000 0.810 149 A HN 0.353 nan 8.150 nan 0.000 0.446 150 I N -0.549 120.035 120.570 0.023 0.000 2.141 150 I HA -0.196 3.974 4.170 0.000 0.000 0.236 150 I C 3.019 179.145 176.117 0.015 0.000 1.071 150 I CA 0.888 62.185 61.300 -0.004 0.000 1.345 150 I CB -0.825 37.169 38.000 -0.011 0.000 1.066 150 I HN 0.329 nan 8.210 nan 0.000 0.406 151 A N 1.278 124.205 122.820 0.180 0.000 1.894 151 A HA -0.317 4.003 4.320 0.000 0.000 0.220 151 A C 1.638 179.375 177.584 0.255 0.000 1.237 151 A CA 2.604 54.894 52.037 0.421 0.000 0.660 151 A CB -1.127 18.265 19.000 0.654 0.000 0.835 151 A HN 0.489 nan 8.150 nan 0.000 0.461 152 D N 0.157 120.674 120.400 0.195 0.000 2.400 152 D HA -0.037 4.603 4.640 0.000 0.000 0.242 152 D C 0.456 176.788 176.300 0.053 0.000 1.077 152 D CA 0.610 54.688 54.000 0.129 0.000 0.943 152 D CB -0.307 40.554 40.800 0.103 0.000 0.882 152 D HN 0.588 nan 8.370 nan 0.000 0.529 153 N N -0.524 118.173 118.700 -0.005 0.000 2.116 153 N HA 0.047 4.787 4.740 0.000 0.000 0.230 153 N C -0.675 174.750 175.510 -0.141 0.000 1.326 153 N CA 0.022 53.037 53.050 -0.059 0.000 0.867 153 N CB 2.093 40.541 38.487 -0.064 0.000 1.174 153 N HN -0.058 nan 8.380 nan 0.000 0.506 154 V N 1.177 120.967 119.914 -0.206 0.000 2.417 154 V HA 0.332 4.452 4.120 0.000 0.000 0.291 154 V C 0.789 176.735 176.094 -0.247 0.000 1.024 154 V CA -0.384 61.654 62.300 -0.436 0.000 0.861 154 V CB 2.528 33.645 31.823 -1.178 0.000 0.985 154 V HN -0.067 nan 8.190 nan 0.000 0.436 155 K N 1.260 121.543 120.400 -0.194 0.000 2.399 155 K HA 0.230 4.551 4.320 0.000 0.000 0.196 155 K C -0.162 176.444 176.600 0.010 0.000 1.103 155 K CA 0.163 56.428 56.287 -0.037 0.000 0.986 155 K CB 0.582 33.066 32.500 -0.028 0.000 0.952 155 K HN 0.681 nan 8.250 nan 0.000 0.541 156 D N -1.069 119.273 120.400 -0.097 0.000 2.386 156 D HA 0.118 4.758 4.640 0.000 0.000 0.247 156 D C -0.714 175.549 176.300 -0.062 0.000 1.336 156 D CA -0.518 53.484 54.000 0.003 0.000 0.976 156 D CB 0.327 41.123 40.800 -0.007 0.000 1.257 156 D HN -0.024 nan 8.370 nan 0.000 0.570 157 W N 2.142 123.445 121.300 0.006 0.000 2.961 157 W HA -0.033 4.627 4.660 0.000 0.000 0.240 157 W C 2.259 178.785 176.519 0.012 0.000 1.305 157 W CA 0.549 57.902 57.345 0.014 0.000 1.465 157 W CB 0.060 29.535 29.460 0.024 0.000 1.135 157 W HN 0.435 nan 8.180 nan 0.000 0.688 158 S N -0.356 115.438 115.700 0.156 0.000 2.489 158 S HA -0.052 4.418 4.470 0.000 0.000 0.228 158 S C 1.422 176.061 174.600 0.065 0.000 0.995 158 S CA 0.631 58.896 58.200 0.109 0.000 0.934 158 S CB -0.086 63.159 63.200 0.075 0.000 0.771 158 S HN 0.294 nan 8.310 nan 0.000 0.522 159 K N 0.950 121.348 120.400 -0.004 0.000 2.498 159 K HA 0.400 4.720 4.320 0.000 0.000 0.207 159 K C -1.214 175.361 176.600 -0.041 0.000 1.033 159 K CA -0.108 56.120 56.287 -0.098 0.000 1.138 159 K CB 0.863 33.241 32.500 -0.203 0.000 0.860 159 K HN 0.205 nan 8.250 nan 0.000 0.490 160 V N 1.225 121.181 119.914 0.069 0.000 2.638 160 V HA 0.343 4.463 4.120 0.000 0.000 0.306 160 V C -0.534 175.633 176.094 0.121 0.000 1.052 160 V CA -1.000 61.355 62.300 0.091 0.000 0.885 160 V CB 2.058 33.856 31.823 -0.041 0.000 0.999 160 V HN -0.228 nan 8.190 nan 0.000 0.424 161 V N 5.746 125.688 119.914 0.046 0.000 2.495 161 V HA 0.502 4.622 4.120 0.000 0.000 0.298 161 V C -0.240 175.814 176.094 -0.066 0.000 1.031 161 V CA -0.568 61.648 62.300 -0.140 0.000 0.871 161 V CB 1.886 33.342 31.823 -0.613 0.000 0.988 161 V HN 0.639 nan 8.190 nan 0.000 0.432 162 L N 4.180 125.382 121.223 -0.035 0.000 2.289 162 L HA 0.774 5.114 4.340 0.000 0.000 0.285 162 L C 0.305 177.148 176.870 -0.045 0.000 1.049 162 L CA -0.383 54.454 54.840 -0.005 0.000 0.804 162 L CB 1.566 43.646 42.059 0.036 0.000 1.195 162 L HN 0.748 nan 8.230 nan 0.000 0.428 163 A N 3.665 126.475 122.820 -0.016 0.000 2.291 163 A HA 0.465 4.785 4.320 0.000 0.000 0.311 163 A C -1.342 176.272 177.584 0.051 0.000 1.224 163 A CA -0.390 51.651 52.037 0.006 0.000 0.821 163 A CB 0.646 19.640 19.000 -0.010 0.000 1.172 163 A HN 0.569 nan 8.150 nan 0.000 0.494 164 Y N 1.861 122.135 120.300 -0.043 0.000 2.320 164 Y HA 0.543 5.093 4.550 0.000 0.000 0.334 164 Y C -0.208 175.667 175.900 -0.041 0.000 1.055 164 Y CA -0.777 57.319 58.100 -0.007 0.000 1.143 164 Y CB 1.106 39.609 38.460 0.072 0.000 1.193 164 Y HN 0.696 nan 8.280 nan 0.000 0.477 165 E N 8.171 127.915 120.200 -0.761 0.000 2.216 165 E HA 0.250 4.600 4.350 0.000 0.000 0.260 165 E C -2.739 173.278 176.600 -0.972 0.000 0.880 165 E CA -2.349 53.591 56.400 -0.768 0.000 0.765 165 E CB 1.813 31.236 29.700 -0.461 0.000 1.174 165 E HN 0.427 nan 8.360 nan 0.000 0.417 166 P HA 0.037 nan 4.420 nan 0.000 0.238 166 P C 0.713 177.485 177.300 -0.879 0.000 1.794 166 P CA -0.082 62.508 63.100 -0.850 0.000 1.088 166 P CB 0.501 31.796 31.700 -0.675 0.000 1.923 167 V N 2.693 122.342 119.914 -0.441 0.000 2.343 167 V HA -0.194 3.926 4.120 0.000 0.000 0.247 167 V C 2.421 178.381 176.094 -0.223 0.000 1.051 167 V CA 1.872 64.022 62.300 -0.251 0.000 1.036 167 V CB -1.497 30.263 31.823 -0.104 0.000 0.654 167 V HN 0.540 nan 8.190 nan 0.000 0.451 168 W N 1.329 122.595 121.300 -0.056 0.000 2.359 168 W HA -0.087 4.573 4.660 -0.000 0.000 0.275 168 W C 1.717 178.227 176.519 -0.014 0.000 1.217 168 W CA 1.051 58.379 57.345 -0.028 0.000 1.196 168 W CB -0.943 28.517 29.460 -0.001 0.000 1.129 168 W HN 0.339 nan 8.180 nan 0.000 0.566 169 A N 0.903 123.179 122.820 -0.906 0.000 2.415 169 A HA 0.317 4.637 4.320 0.000 0.000 0.248 169 A C 0.240 177.612 177.584 -0.353 0.000 1.299 169 A CA -0.069 51.562 52.037 -0.677 0.000 0.899 169 A CB -0.538 17.964 19.000 -0.830 0.000 0.997 169 A HN 0.048 nan 8.150 nan 0.000 0.506 170 I N -0.439 119.979 120.570 -0.255 0.000 2.359 170 I HA 0.466 4.636 4.170 0.000 0.000 0.294 170 I C 1.454 177.521 176.117 -0.084 0.000 0.987 170 I CA -0.546 60.660 61.300 -0.157 0.000 1.225 170 I CB -0.003 37.920 38.000 -0.129 0.000 1.366 170 I HN 0.328 nan 8.210 nan 0.000 0.466 171 G N 4.333 113.099 108.800 -0.057 0.000 2.352 171 G HA2 -0.370 3.590 3.960 0.000 0.000 0.295 171 G HA3 -0.370 3.590 3.960 0.000 0.000 0.295 171 G C 0.907 175.796 174.900 -0.019 0.000 0.991 171 G CA 1.258 46.338 45.100 -0.032 0.000 0.796 171 G HN 0.818 nan 8.290 nan 0.000 0.511 172 T N -3.653 110.891 114.554 -0.016 0.000 3.054 172 T HA 0.394 4.744 4.350 0.000 0.000 0.259 172 T C 2.255 176.968 174.700 0.023 0.000 1.092 172 T CA 1.298 63.405 62.100 0.012 0.000 1.121 172 T CB 0.260 69.153 68.868 0.043 0.000 0.912 172 T HN 2.001 nan 8.240 nan 0.000 0.489 173 G N 0.665 109.472 108.800 0.010 0.000 2.141 173 G HA2 -0.205 3.755 3.960 0.000 0.000 0.242 173 G HA3 -0.205 3.755 3.960 0.000 0.000 0.242 173 G C -0.102 174.818 174.900 0.033 0.000 0.982 173 G CA 0.056 45.167 45.100 0.017 0.000 0.662 173 G HN 0.678 nan 8.290 nan 0.000 0.527 174 K N 0.677 121.100 120.400 0.038 0.000 2.118 174 K HA 0.716 5.036 4.320 0.000 0.000 0.254 174 K C -0.093 176.523 176.600 0.027 0.000 0.961 174 K CA -0.095 56.240 56.287 0.080 0.000 0.876 174 K CB 1.276 33.891 32.500 0.192 0.000 1.077 174 K HN 0.066 nan 8.250 nan 0.000 0.440 175 T N 1.475 116.071 114.554 0.069 0.000 2.842 175 T HA 0.537 4.887 4.350 0.000 0.000 0.308 175 T C -0.531 174.235 174.700 0.110 0.000 1.041 175 T CA -0.853 61.276 62.100 0.048 0.000 0.964 175 T CB 1.282 70.181 68.868 0.051 0.000 0.972 175 T HN 0.592 nan 8.240 nan 0.000 0.460 176 A N 3.411 126.265 122.820 0.057 0.000 2.425 176 A HA 0.626 4.946 4.320 0.000 0.000 0.249 176 A C 0.985 178.666 177.584 0.162 0.000 1.084 176 A CA -0.560 51.596 52.037 0.200 0.000 0.781 176 A CB 0.031 19.108 19.000 0.128 0.000 1.019 176 A HN 0.838 nan 8.150 nan 0.000 0.490 177 T N -0.147 114.518 114.554 0.184 0.000 2.912 177 T HA 0.567 4.917 4.350 0.000 0.000 0.280 177 T C -2.076 172.648 174.700 0.039 0.000 0.989 177 T CA -1.599 60.557 62.100 0.093 0.000 0.995 177 T CB 1.168 70.087 68.868 0.085 0.000 1.077 177 T HN 0.280 nan 8.240 nan 0.000 0.531 178 P HA -0.073 nan 4.420 nan 0.000 0.214 178 P C 1.506 178.775 177.300 -0.051 0.000 1.162 178 P CA 1.073 64.128 63.100 -0.076 0.000 0.879 178 P CB -0.054 31.618 31.700 -0.046 0.000 0.786 179 Q N -0.095 119.702 119.800 -0.005 0.000 2.152 179 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 179 Q C 2.253 178.277 176.000 0.039 0.000 0.985 179 Q CA 1.722 57.532 55.803 0.012 0.000 0.863 179 Q CB -1.213 27.537 28.738 0.020 0.000 0.904 179 Q HN 0.425 nan 8.270 nan 0.000 0.422 180 Q N -0.218 119.632 119.800 0.083 0.000 2.079 180 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 180 Q C 2.157 178.274 176.000 0.194 0.000 0.974 180 Q CA 1.253 57.151 55.803 0.158 0.000 0.840 180 Q CB -0.302 28.603 28.738 0.279 0.000 0.898 180 Q HN 0.472 nan 8.270 nan 0.000 0.430 181 A N 0.850 123.749 122.820 0.131 0.000 1.851 181 A HA -0.312 4.008 4.320 0.000 0.000 0.216 181 A C 2.092 179.689 177.584 0.022 0.000 1.195 181 A CA 1.858 53.943 52.037 0.080 0.000 0.622 181 A CB -0.798 17.934 19.000 -0.446 0.000 0.831 181 A HN 0.273 nan 8.150 nan 0.000 0.444 182 Q N -0.023 119.740 119.800 -0.062 0.000 2.077 182 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 182 Q C 1.956 178.006 176.000 0.084 0.000 0.989 182 Q CA 2.438 58.231 55.803 -0.017 0.000 0.853 182 Q CB -0.584 28.148 28.738 -0.010 0.000 0.907 182 Q HN 0.756 nan 8.270 nan 0.000 0.418 183 E N -1.140 119.100 120.200 0.067 0.000 2.058 183 E HA -0.160 4.190 4.350 0.000 0.000 0.194 183 E C 1.843 178.479 176.600 0.059 0.000 0.997 183 E CA 1.699 58.135 56.400 0.060 0.000 0.801 183 E CB 0.102 29.826 29.700 0.040 0.000 0.746 183 E HN 0.297 nan 8.360 nan 0.000 0.450 184 V N 0.516 120.462 119.914 0.053 0.000 2.323 184 V HA -0.215 3.905 4.120 0.000 0.000 0.244 184 V C 2.170 178.286 176.094 0.037 0.000 1.041 184 V CA 1.751 64.004 62.300 -0.079 0.000 1.025 184 V CB -0.729 30.862 31.823 -0.387 0.000 0.656 184 V HN 0.379 nan 8.190 nan 0.000 0.451 185 H N -0.032 119.024 119.070 -0.022 0.000 2.319 185 H HA -0.219 4.337 4.556 0.000 0.000 0.297 185 H C 2.481 177.849 175.328 0.066 0.000 1.097 185 H CA 1.957 58.032 56.048 0.045 0.000 1.285 185 H CB 0.152 29.972 29.762 0.096 0.000 1.368 185 H HN 0.492 nan 8.280 nan 0.000 0.495 186 E N 0.892 121.224 120.200 0.220 0.000 2.160 186 E HA -0.152 4.198 4.350 0.000 0.000 0.195 186 E C 2.035 178.726 176.600 0.152 0.000 0.991 186 E CA 0.775 57.273 56.400 0.164 0.000 0.810 186 E CB 0.150 29.931 29.700 0.135 0.000 0.742 186 E HN 0.377 nan 8.360 nan 0.000 0.466 187 K N 0.018 120.511 120.400 0.155 0.000 2.217 187 K HA -0.063 4.257 4.320 0.000 0.000 0.202 187 K C 2.119 178.936 176.600 0.362 0.000 1.051 187 K CA 0.468 56.900 56.287 0.243 0.000 0.952 187 K CB 0.095 32.708 32.500 0.188 0.000 0.736 187 K HN 0.176 nan 8.250 nan 0.000 0.453 188 L N 0.128 121.502 121.223 0.251 0.000 2.044 188 L HA -0.135 4.205 4.340 0.000 0.000 0.205 188 L C 2.652 179.634 176.870 0.187 0.000 1.075 188 L CA 1.114 56.095 54.840 0.236 0.000 0.747 188 L CB -0.288 41.798 42.059 0.045 0.000 0.903 188 L HN 0.146 nan 8.230 nan 0.000 0.435 189 R N 0.023 120.601 120.500 0.130 0.000 2.092 189 R HA -0.110 4.230 4.340 0.000 0.000 0.231 189 R C 2.230 178.583 176.300 0.087 0.000 1.119 189 R CA 1.251 57.403 56.100 0.087 0.000 0.970 189 R CB -0.333 30.009 30.300 0.071 0.000 0.864 189 R HN 0.382 nan 8.270 nan 0.000 0.440 190 G N -0.198 108.672 108.800 0.116 0.000 2.402 190 G HA2 -0.311 3.650 3.960 0.000 0.000 0.216 190 G HA3 -0.311 3.650 3.960 0.000 0.000 0.216 190 G C 1.150 176.088 174.900 0.062 0.000 1.162 190 G CA 0.553 45.696 45.100 0.072 0.000 0.777 190 G HN 0.549 nan 8.290 nan 0.000 0.539 191 W N 0.952 122.175 121.300 -0.128 0.000 2.321 191 W HA -0.064 4.597 4.660 0.000 0.000 0.306 191 W C 2.278 178.789 176.519 -0.014 0.000 1.217 191 W CA 1.302 58.502 57.345 -0.242 0.000 1.257 191 W CB -0.197 28.795 29.460 -0.780 0.000 1.145 191 W HN 0.143 nan 8.180 nan 0.000 0.509 192 L N 0.925 122.272 121.223 0.205 0.000 2.093 192 L HA -0.224 4.116 4.340 0.000 0.000 0.208 192 L C 2.724 179.496 176.870 -0.163 0.000 1.085 192 L CA 2.108 56.957 54.840 0.016 0.000 0.755 192 L CB -0.770 41.258 42.059 -0.051 0.000 0.904 192 L HN 0.055 nan 8.230 nan 0.000 0.435 193 K N -1.006 119.318 120.400 -0.127 0.000 2.228 193 K HA -0.075 4.245 4.320 0.000 0.000 0.202 193 K C 1.631 178.084 176.600 -0.245 0.000 1.051 193 K CA 1.560 57.747 56.287 -0.168 0.000 0.960 193 K CB -0.234 32.199 32.500 -0.113 0.000 0.743 193 K HN 0.157 nan 8.250 nan 0.000 0.458 194 T N 0.227 114.585 114.554 -0.326 0.000 2.857 194 T HA -0.058 4.292 4.350 0.000 0.000 0.266 194 T C 0.890 175.037 174.700 -0.922 0.000 1.048 194 T CA 1.506 63.264 62.100 -0.571 0.000 1.139 194 T CB -0.246 68.083 68.868 -0.897 0.000 0.874 194 T HN 0.508 nan 8.240 nan 0.000 0.455 195 H N -0.762 117.864 119.070 -0.740 0.000 2.855 195 H HA 0.438 4.995 4.556 0.000 0.000 0.259 195 H C 1.752 176.768 175.328 -0.519 0.000 0.972 195 H CA 0.048 55.613 56.048 -0.806 0.000 1.213 195 H CB 0.308 29.126 29.762 -1.573 0.000 1.451 195 H HN 0.151 nan 8.280 nan 0.000 0.484 196 V N -0.606 119.106 119.914 -0.336 0.000 3.204 196 V HA 0.266 4.386 4.120 0.000 0.000 0.218 196 V C 0.410 176.376 176.094 -0.214 0.000 1.159 196 V CA 0.734 62.886 62.300 -0.247 0.000 1.282 196 V CB 0.408 32.017 31.823 -0.358 0.000 1.225 196 V HN 0.425 nan 8.190 nan 0.000 0.509 197 S N -0.637 114.923 115.700 -0.233 0.000 2.558 197 S HA 0.241 4.711 4.470 0.000 0.000 0.277 197 S C -0.413 174.089 174.600 -0.164 0.000 1.143 197 S CA -0.120 57.977 58.200 -0.172 0.000 0.865 197 S CB 1.384 64.505 63.200 -0.133 0.000 1.102 197 S HN 0.408 nan 8.310 nan 0.000 0.454 198 D N 2.204 122.530 120.400 -0.123 0.000 2.178 198 D HA 0.026 4.666 4.640 0.000 0.000 0.201 198 D C 2.065 178.313 176.300 -0.086 0.000 0.980 198 D CA 1.441 55.383 54.000 -0.097 0.000 0.842 198 D CB -0.306 40.450 40.800 -0.073 0.000 0.948 198 D HN 0.715 nan 8.370 nan 0.000 0.472 199 A N 0.648 123.418 122.820 -0.084 0.000 1.873 199 A HA -0.103 4.217 4.320 0.000 0.000 0.215 199 A C 2.387 179.925 177.584 -0.077 0.000 1.186 199 A CA 1.060 53.059 52.037 -0.063 0.000 0.616 199 A CB -0.880 18.093 19.000 -0.045 0.000 0.823 199 A HN 0.184 nan 8.150 nan 0.000 0.442 200 V N -0.162 119.668 119.914 -0.140 0.000 2.307 200 V HA -0.222 3.898 4.120 0.000 0.000 0.245 200 V C 3.080 179.061 176.094 -0.188 0.000 1.045 200 V CA 1.842 64.012 62.300 -0.216 0.000 1.024 200 V CB -1.152 30.366 31.823 -0.509 0.000 0.651 200 V HN 0.623 nan 8.190 nan 0.000 0.449 201 A N -0.841 121.872 122.820 -0.179 0.000 1.892 201 A HA -0.374 3.946 4.320 0.000 0.000 0.218 201 A C 2.143 179.692 177.584 -0.057 0.000 1.188 201 A CA 2.562 54.530 52.037 -0.114 0.000 0.631 201 A CB -0.617 18.329 19.000 -0.090 0.000 0.822 201 A HN 0.566 nan 8.150 nan 0.000 0.447 202 Q N -0.036 119.732 119.800 -0.053 0.000 2.079 202 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 202 Q C 2.370 178.363 176.000 -0.012 0.000 0.974 202 Q CA 2.267 58.053 55.803 -0.028 0.000 0.840 202 Q CB -0.174 28.547 28.738 -0.028 0.000 0.898 202 Q HN 0.837 nan 8.270 nan 0.000 0.430 203 S N -1.675 114.019 115.700 -0.010 0.000 2.425 203 S HA 0.050 4.520 4.470 0.000 0.000 0.225 203 S C 0.814 175.437 174.600 0.039 0.000 1.024 203 S CA 0.274 58.486 58.200 0.021 0.000 0.951 203 S CB -0.169 63.051 63.200 0.032 0.000 0.796 203 S HN 0.131 nan 8.310 nan 0.000 0.498 204 T N 3.515 118.088 114.554 0.032 0.000 2.870 204 T HA 0.384 4.734 4.350 0.000 0.000 0.300 204 T C -0.026 174.692 174.700 0.030 0.000 0.989 204 T CA -0.213 61.920 62.100 0.054 0.000 1.139 204 T CB 0.509 69.410 68.868 0.055 0.000 0.920 204 T HN 0.176 nan 8.240 nan 0.000 0.537 205 R N 2.382 122.892 120.500 0.017 0.000 2.441 205 R HA 0.510 4.851 4.340 0.000 0.000 0.284 205 R C -0.174 176.105 176.300 -0.035 0.000 1.070 205 R CA -0.218 55.873 56.100 -0.016 0.000 1.047 205 R CB 0.418 30.672 30.300 -0.078 0.000 1.016 205 R HN 0.594 nan 8.270 nan 0.000 0.477 206 I N 5.206 125.768 120.570 -0.012 0.000 2.439 206 I HA 0.357 4.527 4.170 0.000 0.000 0.283 206 I C -0.054 176.099 176.117 0.060 0.000 1.023 206 I CA -0.779 60.477 61.300 -0.072 0.000 1.100 206 I CB 1.121 39.021 38.000 -0.167 0.000 1.238 206 I HN 0.545 nan 8.210 nan 0.000 0.445 207 I N 2.984 123.581 120.570 0.046 0.000 2.577 207 I HA 0.492 4.662 4.170 0.000 0.000 0.305 207 I C -1.183 175.170 176.117 0.393 0.000 0.986 207 I CA -0.755 60.637 61.300 0.154 0.000 1.189 207 I CB 1.911 39.920 38.000 0.015 0.000 1.355 207 I HN 0.507 nan 8.210 nan 0.000 0.476 208 Y N 3.759 124.252 120.300 0.322 0.000 2.336 208 Y HA 0.542 5.092 4.550 0.000 0.000 0.335 208 Y C 0.953 177.030 175.900 0.296 0.000 1.046 208 Y CA -0.383 57.966 58.100 0.415 0.000 1.198 208 Y CB 1.738 40.404 38.460 0.344 0.000 1.182 208 Y HN 0.754 nan 8.280 nan 0.000 0.502 209 G N 3.997 112.583 108.800 -0.356 0.000 3.284 209 G HA2 0.255 4.215 3.960 0.000 0.000 0.236 209 G HA3 0.255 4.215 3.960 0.000 0.000 0.236 209 G C 0.603 175.132 174.900 -0.618 0.000 1.158 209 G CA 0.211 45.084 45.100 -0.378 0.000 0.774 209 G HN 0.981 nan 8.290 nan 0.000 0.545 210 G N 0.102 108.132 108.800 -1.283 0.000 2.504 210 G HA2 0.364 4.324 3.960 0.000 0.000 0.257 210 G HA3 0.364 4.324 3.960 0.000 0.000 0.257 210 G C 0.057 174.786 174.900 -0.285 0.000 1.451 210 G CA -0.121 44.479 45.100 -0.834 0.000 1.059 210 G HN 0.216 nan 8.290 nan 0.000 0.550 211 S N -1.329 114.350 115.700 -0.034 0.000 2.489 211 S HA 0.504 4.974 4.470 0.000 0.000 0.277 211 S C -0.385 174.264 174.600 0.081 0.000 1.230 211 S CA -0.570 57.635 58.200 0.008 0.000 1.053 211 S CB 0.361 63.558 63.200 -0.006 0.000 0.955 211 S HN 0.466 nan 8.310 nan 0.000 0.488 212 V N 4.033 123.948 119.914 0.002 0.000 2.789 212 V HA 0.754 4.875 4.120 0.000 0.000 0.311 212 V C 0.244 176.289 176.094 -0.082 0.000 1.073 212 V CA -0.720 61.538 62.300 -0.071 0.000 0.921 212 V CB 1.842 33.492 31.823 -0.288 0.000 1.009 212 V HN 0.890 nan 8.190 nan 0.000 0.426 213 T N 1.747 116.252 114.554 -0.082 0.000 2.778 213 T HA 0.562 4.912 4.350 0.000 0.000 0.293 213 T C 1.231 175.904 174.700 -0.044 0.000 1.144 213 T CA 0.416 62.490 62.100 -0.043 0.000 1.010 213 T CB 1.647 70.506 68.868 -0.015 0.000 1.325 213 T HN 0.870 nan 8.240 nan 0.000 0.515 214 G N 0.256 109.049 108.800 -0.011 0.000 2.442 214 G HA2 -0.022 3.938 3.960 0.000 0.000 0.219 214 G HA3 -0.022 3.938 3.960 0.000 0.000 0.219 214 G C 1.532 176.434 174.900 0.003 0.000 1.141 214 G CA 1.228 46.329 45.100 0.001 0.000 0.763 214 G HN 0.992 nan 8.290 nan 0.000 0.554 215 G N 1.162 109.964 108.800 0.003 0.000 2.443 215 G HA2 -0.156 3.804 3.960 0.000 0.000 0.219 215 G HA3 -0.156 3.804 3.960 0.000 0.000 0.219 215 G C 1.502 176.410 174.900 0.014 0.000 1.131 215 G CA 1.428 46.533 45.100 0.009 0.000 0.775 215 G HN 0.655 nan 8.290 nan 0.000 0.547 216 N N -0.455 118.251 118.700 0.010 0.000 2.257 216 N HA -0.065 4.675 4.740 0.000 0.000 0.200 216 N C 1.869 177.413 175.510 0.057 0.000 1.163 216 N CA 0.707 53.774 53.050 0.028 0.000 0.891 216 N CB -0.959 37.546 38.487 0.030 0.000 1.067 216 N HN 0.223 nan 8.380 nan 0.000 0.497 217 C N 1.578 120.894 119.300 0.026 0.000 2.375 217 C HA -0.096 4.364 4.460 0.000 0.000 0.274 217 C C 2.180 177.314 174.990 0.239 0.000 1.190 217 C CA 1.289 60.337 59.018 0.051 0.000 1.775 217 C CB -0.887 26.824 27.740 -0.048 0.000 2.067 217 C HN 0.430 nan 8.230 nan 0.000 0.463 218 K N 0.007 120.489 120.400 0.138 0.000 2.116 218 K HA -0.065 4.255 4.320 0.000 0.000 0.203 218 K C 2.357 179.015 176.600 0.098 0.000 1.052 218 K CA 1.375 57.732 56.287 0.116 0.000 0.952 218 K CB -0.350 32.188 32.500 0.064 0.000 0.729 218 K HN 0.658 nan 8.250 nan 0.000 0.446 219 E N 1.008 121.258 120.200 0.083 0.000 2.077 219 E HA -0.153 4.197 4.350 0.000 0.000 0.193 219 E C 2.061 178.701 176.600 0.066 0.000 0.989 219 E CA 0.759 57.192 56.400 0.055 0.000 0.800 219 E CB 0.058 29.780 29.700 0.037 0.000 0.746 219 E HN 0.184 nan 8.360 nan 0.000 0.452 220 L N 0.300 121.597 121.223 0.124 0.000 1.989 220 L HA -0.209 4.131 4.340 0.000 0.000 0.211 220 L C 2.549 179.520 176.870 0.169 0.000 1.071 220 L CA 1.327 56.262 54.840 0.158 0.000 0.749 220 L CB -0.404 41.843 42.059 0.314 0.000 0.890 220 L HN 0.146 nan 8.230 nan 0.000 0.431 221 A N -1.061 121.920 122.820 0.269 0.000 2.070 221 A HA -0.216 4.104 4.320 0.000 0.000 0.220 221 A C 2.456 180.045 177.584 0.008 0.000 1.159 221 A CA 1.836 53.962 52.037 0.148 0.000 0.656 221 A CB -0.591 18.441 19.000 0.054 0.000 0.800 221 A HN 0.477 nan 8.150 nan 0.000 0.453 222 S N -1.281 114.434 115.700 0.025 0.000 2.527 222 S HA 0.017 4.487 4.470 0.000 0.000 0.222 222 S C 0.942 175.558 174.600 0.026 0.000 0.985 222 S CA 0.222 58.422 58.200 -0.001 0.000 0.921 222 S CB -0.313 62.889 63.200 0.003 0.000 0.772 222 S HN 0.472 nan 8.310 nan 0.000 0.529 223 Q N 1.266 121.084 119.800 0.030 0.000 2.330 223 Q HA 0.119 4.459 4.340 0.000 0.000 0.279 223 Q C 0.816 176.873 176.000 0.095 0.000 1.024 223 Q CA 0.586 56.410 55.803 0.034 0.000 0.900 223 Q CB 0.188 28.907 28.738 -0.032 0.000 1.221 223 Q HN 0.527 nan 8.270 nan 0.000 0.396 224 H N 2.482 121.550 119.070 -0.003 0.000 2.524 224 H HA -0.053 4.503 4.556 0.000 0.000 0.282 224 H C -0.149 175.211 175.328 0.052 0.000 1.016 224 H CA 0.952 57.012 56.048 0.020 0.000 1.270 224 H CB 0.884 30.657 29.762 0.018 0.000 1.394 224 H HN 0.641 nan 8.280 nan 0.000 0.568 225 D N 0.458 120.950 120.400 0.154 0.000 2.433 225 D HA 0.071 4.712 4.640 0.000 0.000 0.211 225 D C -0.177 176.292 176.300 0.282 0.000 1.114 225 D CA 0.082 54.187 54.000 0.175 0.000 0.837 225 D CB 1.246 42.187 40.800 0.235 0.000 0.984 225 D HN 0.026 nan 8.370 nan 0.000 0.505 226 V N 2.352 122.342 119.914 0.127 0.000 2.389 226 V HA 0.071 4.191 4.120 0.000 0.000 0.264 226 V C 0.630 176.813 176.094 0.148 0.000 1.049 226 V CA -0.004 62.354 62.300 0.097 0.000 0.932 226 V CB 1.484 33.248 31.823 -0.097 0.000 1.011 226 V HN -0.031 nan 8.190 nan 0.000 0.475 227 D N 4.078 124.552 120.400 0.123 0.000 2.424 227 D HA 0.425 5.065 4.640 0.000 0.000 0.220 227 D C 0.832 176.913 176.300 -0.365 0.000 1.150 227 D CA 0.860 54.895 54.000 0.058 0.000 0.831 227 D CB 1.290 42.121 40.800 0.051 0.000 0.981 227 D HN 0.802 nan 8.370 nan 0.000 0.500 228 G N 0.067 108.369 108.800 -0.829 0.000 2.302 228 G HA2 0.206 4.166 3.960 0.000 0.000 0.264 228 G HA3 0.206 4.166 3.960 0.000 0.000 0.264 228 G C -1.582 172.732 174.900 -0.977 0.000 1.335 228 G CA -1.027 43.104 45.100 -1.614 0.000 0.982 228 G HN 0.071 nan 8.290 nan 0.000 0.473 229 F N -1.469 118.407 119.950 -0.123 0.000 2.711 229 F HA 0.769 5.296 4.527 0.000 0.000 0.313 229 F C -0.679 175.169 175.800 0.080 0.000 1.141 229 F CA -0.943 57.096 58.000 0.066 0.000 0.941 229 F CB 2.052 41.122 39.000 0.117 0.000 1.349 229 F HN 0.569 nan 8.300 nan 0.000 0.464 230 L N 2.535 123.944 121.223 0.309 0.000 2.388 230 L HA 0.730 5.070 4.340 0.000 0.000 0.267 230 L C -1.354 175.598 176.870 0.137 0.000 0.995 230 L CA -0.505 54.441 54.840 0.177 0.000 0.864 230 L CB 1.150 43.273 42.059 0.107 0.000 1.216 230 L HN 0.418 nan 8.230 nan 0.000 0.430 231 V N 4.977 124.981 119.914 0.149 0.000 2.465 231 V HA 0.666 4.786 4.120 0.000 0.000 0.279 231 V C 0.999 177.104 176.094 0.019 0.000 1.045 231 V CA 0.209 62.564 62.300 0.092 0.000 0.938 231 V CB 0.583 32.520 31.823 0.190 0.000 0.986 231 V HN 0.827 nan 8.190 nan 0.000 0.467 232 G N 3.151 111.955 108.800 0.005 0.000 3.199 232 G HA2 0.330 4.290 3.960 0.000 0.000 0.184 232 G HA3 0.330 4.290 3.960 0.000 0.000 0.184 232 G C 1.375 176.262 174.900 -0.022 0.000 1.974 232 G CA 0.416 45.517 45.100 0.001 0.000 0.885 232 G HN 0.922 nan 8.290 nan 0.000 0.575 233 G N 1.010 109.796 108.800 -0.023 0.000 2.624 233 G HA2 -0.110 3.851 3.960 0.000 0.000 0.221 233 G HA3 -0.110 3.851 3.960 0.000 0.000 0.221 233 G C 1.950 176.818 174.900 -0.053 0.000 1.169 233 G CA 2.173 47.251 45.100 -0.035 0.000 0.771 233 G HN 1.006 nan 8.290 nan 0.000 0.598 234 A N 0.635 123.435 122.820 -0.033 0.000 2.216 234 A HA 0.156 4.476 4.320 0.000 0.000 0.214 234 A C 2.559 180.109 177.584 -0.057 0.000 1.160 234 A CA 2.074 54.110 52.037 -0.002 0.000 0.725 234 A CB -0.440 18.587 19.000 0.045 0.000 0.784 234 A HN 0.814 nan 8.150 nan 0.000 0.472 235 S N -0.630 114.932 115.700 -0.229 0.000 2.470 235 S HA 0.085 4.555 4.470 0.000 0.000 0.225 235 S C 1.472 175.840 174.600 -0.387 0.000 1.006 235 S CA 0.688 58.458 58.200 -0.717 0.000 0.934 235 S CB -0.445 62.345 63.200 -0.684 0.000 0.778 235 S HN 0.441 nan 8.310 nan 0.000 0.517 236 L N 0.050 121.121 121.223 -0.253 0.000 2.554 236 L HA 0.292 4.632 4.340 0.000 0.000 0.226 236 L C 0.684 177.435 176.870 -0.199 0.000 1.137 236 L CA 0.423 55.062 54.840 -0.334 0.000 0.863 236 L CB -0.093 41.787 42.059 -0.300 0.000 0.985 236 L HN 0.152 nan 8.230 nan 0.000 0.451 237 K N -0.576 119.768 120.400 -0.093 0.000 2.306 237 K HA 0.313 4.633 4.320 0.000 0.000 0.236 237 K C -1.679 174.969 176.600 0.080 0.000 1.013 237 K CA -1.737 54.540 56.287 -0.016 0.000 0.857 237 K CB 1.211 33.710 32.500 -0.001 0.000 1.214 237 K HN -0.387 nan 8.250 nan 0.000 0.449 238 P HA -0.194 nan 4.420 nan 0.000 0.226 238 P C 0.263 177.620 177.300 0.095 0.000 1.153 238 P CA 1.208 64.356 63.100 0.080 0.000 0.777 238 P CB 0.105 31.827 31.700 0.037 0.000 0.794 239 E N -1.263 118.990 120.200 0.089 0.000 2.333 239 E HA -0.201 4.149 4.350 0.000 0.000 0.198 239 E C 1.729 178.411 176.600 0.136 0.000 1.007 239 E CA 0.397 56.846 56.400 0.081 0.000 0.845 239 E CB -1.151 28.584 29.700 0.060 0.000 0.766 239 E HN 0.096 nan 8.360 nan 0.000 0.507 240 F N 2.133 122.086 119.950 0.005 0.000 2.161 240 F HA -0.183 4.344 4.527 0.000 0.000 0.300 240 F C 2.012 177.829 175.800 0.028 0.000 1.089 240 F CA 0.955 58.968 58.000 0.022 0.000 1.282 240 F CB -0.304 38.728 39.000 0.053 0.000 1.010 240 F HN -0.127 nan 8.300 nan 0.000 0.485 241 V N 0.363 120.300 119.914 0.039 0.000 2.343 241 V HA -0.293 3.827 4.120 0.000 0.000 0.247 241 V C 2.200 178.256 176.094 -0.064 0.000 1.051 241 V CA 2.148 64.404 62.300 -0.074 0.000 1.036 241 V CB -0.705 31.104 31.823 -0.023 0.000 0.654 241 V HN 0.247 nan 8.190 nan 0.000 0.451 242 D N 0.266 120.659 120.400 -0.011 0.000 2.133 242 D HA -0.169 4.471 4.640 0.000 0.000 0.195 242 D C 2.059 178.362 176.300 0.004 0.000 0.997 242 D CA 1.570 55.571 54.000 0.001 0.000 0.840 242 D CB -0.194 40.615 40.800 0.016 0.000 0.947 242 D HN 0.407 nan 8.370 nan 0.000 0.452 243 I N 0.648 121.213 120.570 -0.009 0.000 2.394 243 I HA -0.182 3.988 4.170 0.000 0.000 0.251 243 I C 2.394 178.547 176.117 0.059 0.000 1.136 243 I CA 0.639 61.941 61.300 0.003 0.000 1.425 243 I CB -0.188 37.793 38.000 -0.032 0.000 1.079 243 I HN -0.036 nan 8.210 nan 0.000 0.425 244 I N 1.420 121.929 120.570 -0.101 0.000 2.439 244 I HA -0.218 3.952 4.170 0.000 0.000 0.251 244 I C 0.425 176.574 176.117 0.053 0.000 1.139 244 I CA 1.159 62.411 61.300 -0.080 0.000 1.438 244 I CB -0.346 37.471 38.000 -0.304 0.000 1.085 244 I HN 0.394 nan 8.210 nan 0.000 0.427 245 N N 1.069 119.779 118.700 0.017 0.000 3.131 245 N HA 0.427 5.167 4.740 0.000 0.000 0.312 245 N C 0.162 175.698 175.510 0.043 0.000 1.433 245 N CA 0.002 53.066 53.050 0.023 0.000 1.141 245 N CB 0.756 39.236 38.487 -0.010 0.000 1.431 245 N HN 0.105 nan 8.380 nan 0.000 0.523 246 A N 0.940 123.816 122.820 0.092 0.000 2.250 246 A HA 0.180 4.500 4.320 0.000 0.000 0.222 246 A C 0.882 178.453 177.584 -0.021 0.000 1.768 246 A CA 0.156 52.247 52.037 0.090 0.000 0.660 246 A CB -0.306 18.845 19.000 0.252 0.000 1.318 246 A HN 0.202 nan 8.150 nan 0.000 0.527 247 K N 1.636 121.908 120.400 -0.214 0.000 2.049 247 K HA 0.031 4.351 4.320 0.000 0.000 0.246 247 K C -0.073 176.464 176.600 -0.105 0.000 1.240 247 K CA 0.757 56.832 56.287 -0.353 0.000 1.305 247 K CB -2.039 29.936 32.500 -0.875 0.000 0.861 247 K HN 0.575 nan 8.250 nan 0.000 0.407 248 H N 0.000 118.990 119.070 -0.133 0.000 2.539 248 H HA 0.000 4.556 4.556 0.000 0.000 0.296 248 H CA 0.000 55.998 56.048 -0.084 0.000 1.023 248 H CB 0.000 29.714 29.762 -0.080 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496