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 2e7a_1_A DATA FIRST_RESID 8 DATA SEQUENCE PSDMPVAHVV ANPQAEGQLQ WLNRRANALL ANGVELRDNQ LVVPSEGLYL DATA SEQUENCE IYSQVLFSGQ GcPSTHVLLT HTISRISTTH NQPVNLLSAI RSPcQRETPE DATA SEQUENCE GAEANPWYEP IYLGGVFQLE PGDRLSAEIN RPDYLDFAES GQVYFGIIAL 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.296 177.300 -0.007 0.000 1.155 8 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 8 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 9 S N 2.042 117.737 115.700 -0.008 0.000 3.711 9 S HA -0.362 3.534 4.470 -0.956 0.000 0.625 9 S C 0.999 175.594 174.600 -0.009 0.000 2.458 9 S CA 2.396 60.592 58.200 -0.007 0.000 4.059 9 S CB -1.491 61.707 63.200 -0.003 0.000 0.257 9 S HN 1.352 nan 8.310 nan 0.000 0.974 10 D N -2.272 118.124 120.400 -0.006 0.000 2.154 10 D HA -0.187 3.880 4.640 -0.956 0.000 0.165 10 D C 0.025 176.319 176.300 -0.010 0.000 1.405 10 D CA 1.920 55.916 54.000 -0.007 0.000 1.308 10 D CB -1.164 39.630 40.800 -0.009 0.000 1.265 10 D HN 0.731 nan 8.370 nan 0.000 0.498 11 M N 0.852 120.442 119.600 -0.017 0.000 2.211 11 M HA 0.384 4.290 4.480 -0.956 0.000 0.356 11 M C -2.108 174.184 176.300 -0.012 0.000 1.216 11 M CA -1.715 53.566 55.300 -0.031 0.000 1.134 11 M CB 0.308 32.877 32.600 -0.051 0.000 1.564 11 M HN -0.124 nan 8.290 nan 0.000 0.463 12 P HA 0.060 nan 4.420 nan 0.000 0.262 12 P C -0.775 176.565 177.300 0.066 0.000 1.182 12 P CA 0.124 63.260 63.100 0.061 0.000 0.761 12 P CB 0.476 32.274 31.700 0.164 0.000 0.795 13 V N 2.751 122.696 119.914 0.051 0.000 3.048 13 V HA 0.835 4.381 4.120 -0.956 0.000 0.303 13 V C -1.688 174.411 176.094 0.009 0.000 1.214 13 V CA -0.610 61.718 62.300 0.047 0.000 0.984 13 V CB 2.174 34.023 31.823 0.043 0.000 1.054 13 V HN 0.616 nan 8.190 nan 0.000 0.430 14 A N 3.669 126.479 122.820 -0.016 0.000 2.547 14 A HA 0.837 4.583 4.320 -0.956 0.000 0.297 14 A C -1.682 175.871 177.584 -0.052 0.000 1.056 14 A CA -0.336 51.653 52.037 -0.081 0.000 0.688 14 A CB 1.659 20.523 19.000 -0.227 0.000 1.282 14 A HN 1.643 nan 8.150 nan 0.000 0.400 15 H N 0.713 119.724 119.070 -0.097 0.000 3.162 15 H HA 0.532 4.514 4.556 -0.957 0.000 0.309 15 H C -0.962 174.352 175.328 -0.023 0.000 1.156 15 H CA -0.207 55.818 56.048 -0.039 0.000 1.586 15 H CB 1.051 30.858 29.762 0.075 0.000 1.740 15 H HN 0.947 nan 8.280 nan 0.000 0.525 16 V N 2.880 122.577 119.914 -0.361 0.000 2.850 16 V HA 0.872 4.418 4.120 -0.956 0.000 0.315 16 V C -0.142 175.966 176.094 0.024 0.000 1.064 16 V CA -0.390 61.837 62.300 -0.121 0.000 0.979 16 V CB 1.451 33.221 31.823 -0.089 0.000 1.039 16 V HN 0.560 nan 8.190 nan 0.000 0.452 17 V N -0.541 119.532 119.914 0.263 0.000 3.102 17 V HA 0.996 4.543 4.120 -0.956 0.000 0.312 17 V C 0.373 176.663 176.094 0.327 0.000 1.135 17 V CA -0.629 61.903 62.300 0.387 0.000 1.022 17 V CB 1.359 33.334 31.823 0.254 0.000 1.056 17 V HN 1.862 nan 8.190 nan 0.000 0.436 18 A N 2.108 125.000 122.820 0.121 0.000 2.520 18 A HA 0.340 4.086 4.320 -0.956 0.000 0.245 18 A C 0.483 177.861 177.584 -0.344 0.000 1.072 18 A CA 0.189 52.045 52.037 -0.303 0.000 0.761 18 A CB -0.525 18.229 19.000 -0.409 0.000 1.004 18 A HN 1.175 nan 8.150 nan 0.000 0.499 19 N N 3.096 121.542 118.700 -0.424 0.000 2.434 19 N HA 0.123 4.289 4.740 -0.956 0.000 0.268 19 N C -1.879 173.295 175.510 -0.560 0.000 1.256 19 N CA -1.743 51.099 53.050 -0.347 0.000 0.914 19 N CB 0.773 39.095 38.487 -0.275 0.000 1.088 19 N HN 0.228 nan 8.380 nan 0.000 0.478 20 P HA -0.085 nan 4.420 nan 0.000 0.225 20 P C 0.337 177.617 177.300 -0.033 0.000 1.148 20 P CA 1.241 64.251 63.100 -0.150 0.000 0.779 20 P CB 0.252 31.958 31.700 0.010 0.000 0.780 21 Q N -1.129 118.619 119.800 -0.087 0.000 2.360 21 Q HA 0.240 4.006 4.340 -0.956 0.000 0.202 21 Q C 0.710 176.704 176.000 -0.011 0.000 0.915 21 Q CA -0.335 55.461 55.803 -0.012 0.000 0.943 21 Q CB 0.071 28.795 28.738 -0.023 0.000 1.064 21 Q HN 0.146 nan 8.270 nan 0.000 0.511 22 A N 1.589 124.342 122.820 -0.111 0.000 2.386 22 A HA 0.154 3.900 4.320 -0.956 0.000 0.248 22 A C -0.360 177.331 177.584 0.178 0.000 1.082 22 A CA -0.044 51.961 52.037 -0.053 0.000 0.789 22 A CB 0.355 19.213 19.000 -0.236 0.000 1.025 22 A HN 0.176 nan 8.150 nan 0.000 0.490 23 E N 0.289 120.560 120.200 0.117 0.000 2.186 23 E HA 0.466 4.242 4.350 -0.956 0.000 0.255 23 E C 0.400 177.046 176.600 0.077 0.000 0.881 23 E CA 0.038 56.505 56.400 0.111 0.000 0.752 23 E CB 1.297 31.023 29.700 0.043 0.000 1.176 23 E HN 1.315 nan 8.360 nan 0.000 0.421 24 G N 3.296 112.146 108.800 0.083 0.000 2.249 24 G HA2 -0.345 3.041 3.960 -0.956 0.000 0.273 24 G HA3 -0.345 3.041 3.960 -0.956 0.000 0.273 24 G C 0.026 174.946 174.900 0.034 0.000 1.036 24 G CA 0.849 45.963 45.100 0.024 0.000 0.824 24 G HN 0.471 nan 8.290 nan 0.000 0.504 25 Q N -1.308 118.539 119.800 0.078 0.000 2.353 25 Q HA 0.567 4.333 4.340 -0.956 0.000 0.275 25 Q C -1.353 174.607 176.000 -0.067 0.000 1.029 25 Q CA -1.167 54.631 55.803 -0.007 0.000 0.848 25 Q CB 1.509 30.223 28.738 -0.041 0.000 1.390 25 Q HN 0.537 nan 8.270 nan 0.000 0.401 26 L N 3.575 124.690 121.223 -0.180 0.000 2.282 26 L HA 0.361 4.127 4.340 -0.956 0.000 0.287 26 L C -1.252 175.302 176.870 -0.526 0.000 1.075 26 L CA 0.559 55.146 54.840 -0.423 0.000 0.839 26 L CB 0.860 42.627 42.059 -0.486 0.000 1.219 26 L HN 0.565 nan 8.230 nan 0.000 0.434 27 Q N 5.072 124.559 119.800 -0.521 0.000 2.394 27 Q HA 0.257 4.023 4.340 -0.956 0.000 0.259 27 Q C -1.439 174.363 176.000 -0.330 0.000 1.021 27 Q CA -0.342 55.249 55.803 -0.353 0.000 0.805 27 Q CB 0.899 29.502 28.738 -0.226 0.000 1.226 27 Q HN 0.618 nan 8.270 nan 0.000 0.476 28 W N 4.158 125.437 121.300 -0.035 0.000 2.216 28 W HA 0.352 4.437 4.660 -0.958 0.000 0.326 28 W C -0.014 176.486 176.519 -0.033 0.000 1.319 28 W CA -0.594 56.742 57.345 -0.014 0.000 1.213 28 W CB 0.449 29.948 29.460 0.065 0.000 1.171 28 W HN 0.491 nan 8.180 nan 0.000 0.557 29 L N 2.176 123.543 121.223 0.239 0.000 2.393 29 L HA 0.585 4.351 4.340 -0.956 0.000 0.260 29 L C 0.166 177.096 176.870 0.100 0.000 1.002 29 L CA -0.707 54.201 54.840 0.114 0.000 0.818 29 L CB 1.932 44.017 42.059 0.044 0.000 1.369 29 L HN 0.580 nan 8.230 nan 0.000 0.412 30 N N 0.619 119.355 118.700 0.061 0.000 2.266 30 N HA 0.074 4.240 4.740 -0.956 0.000 0.217 30 N C -0.021 175.515 175.510 0.042 0.000 1.211 30 N CA -0.312 52.767 53.050 0.048 0.000 0.881 30 N CB 0.368 38.868 38.487 0.022 0.000 1.153 30 N HN 0.684 nan 8.380 nan 0.000 0.489 31 R N 1.756 122.275 120.500 0.033 0.000 3.688 31 R HA 0.160 3.926 4.340 -0.956 0.000 0.194 31 R C -0.309 176.008 176.300 0.030 0.000 1.677 31 R CA 0.166 56.282 56.100 0.026 0.000 1.351 31 R CB -0.150 30.160 30.300 0.018 0.000 1.338 31 R HN 0.487 nan 8.270 nan 0.000 0.731 32 R N -1.681 118.842 120.500 0.038 0.000 2.728 32 R HA 0.433 4.199 4.340 -0.956 0.000 0.274 32 R C -1.476 174.851 176.300 0.045 0.000 1.032 32 R CA -0.929 55.195 56.100 0.040 0.000 0.866 32 R CB 0.530 30.857 30.300 0.044 0.000 1.263 32 R HN 0.096 nan 8.270 nan 0.000 0.475 33 A N 1.747 124.590 122.820 0.039 0.000 2.540 33 A HA 0.178 3.924 4.320 -0.956 0.000 0.239 33 A C 0.102 177.714 177.584 0.047 0.000 1.061 33 A CA 0.506 52.563 52.037 0.034 0.000 0.758 33 A CB -0.413 18.603 19.000 0.027 0.000 0.991 33 A HN 0.914 nan 8.150 nan 0.000 0.502 34 N N -1.658 117.064 118.700 0.035 0.000 2.782 34 N HA -0.193 3.973 4.740 -0.956 0.000 0.251 34 N C -0.062 175.501 175.510 0.088 0.000 1.101 34 N CA 1.327 54.395 53.050 0.030 0.000 0.764 34 N CB -1.628 36.869 38.487 0.017 0.000 1.122 34 N HN 1.327 nan 8.380 nan 0.000 0.561 35 A N 0.019 122.906 122.820 0.112 0.000 2.423 35 A HA 0.902 4.648 4.320 -0.956 0.000 0.304 35 A C -0.350 177.303 177.584 0.114 0.000 1.104 35 A CA -0.524 51.622 52.037 0.182 0.000 0.757 35 A CB 1.563 20.650 19.000 0.146 0.000 1.313 35 A HN 0.118 nan 8.150 nan 0.000 0.423 36 L N 0.499 121.798 121.223 0.125 0.000 2.409 36 L HA 0.757 4.523 4.340 -0.956 0.000 0.262 36 L C -1.497 175.389 176.870 0.027 0.000 0.992 36 L CA -0.802 54.080 54.840 0.070 0.000 0.817 36 L CB 2.393 44.501 42.059 0.081 0.000 1.350 36 L HN 0.617 nan 8.230 nan 0.000 0.411 37 L N 2.810 124.039 121.223 0.010 0.000 2.811 37 L HA 0.783 4.549 4.340 -0.956 0.000 0.251 37 L C -1.238 175.629 176.870 -0.006 0.000 0.971 37 L CA 0.242 55.073 54.840 -0.016 0.000 0.990 37 L CB 1.180 43.226 42.059 -0.022 0.000 1.320 37 L HN 0.752 nan 8.230 nan 0.000 0.473 38 A N 2.790 125.608 122.820 -0.003 0.000 2.557 38 A HA 0.724 4.470 4.320 -0.956 0.000 0.292 38 A C -0.199 177.389 177.584 0.007 0.000 1.139 38 A CA -0.176 51.863 52.037 0.003 0.000 0.665 38 A CB 1.048 20.052 19.000 0.007 0.000 1.285 38 A HN 0.668 nan 8.150 nan 0.000 0.433 39 N N -0.684 118.020 118.700 0.007 0.000 2.735 39 N HA -0.205 3.961 4.740 -0.956 0.000 0.248 39 N C 0.951 176.471 175.510 0.017 0.000 1.083 39 N CA 2.637 55.694 53.050 0.011 0.000 0.703 39 N CB -1.297 37.196 38.487 0.011 0.000 1.005 39 N HN 2.361 nan 8.380 nan 0.000 0.550 40 G N -2.787 106.019 108.800 0.011 0.000 2.232 40 G HA2 -0.296 3.090 3.960 -0.956 0.000 0.226 40 G HA3 -0.296 3.090 3.960 -0.956 0.000 0.226 40 G C 0.041 174.942 174.900 0.003 0.000 0.996 40 G CA 0.085 45.192 45.100 0.011 0.000 0.626 40 G HN 0.426 nan 8.290 nan 0.000 0.509 41 V N 1.562 121.475 119.914 -0.001 0.000 2.715 41 V HA 0.520 4.066 4.120 -0.956 0.000 0.299 41 V C 0.498 176.565 176.094 -0.045 0.000 1.054 41 V CA 0.266 62.547 62.300 -0.032 0.000 1.077 41 V CB 1.409 33.203 31.823 -0.048 0.000 0.972 41 V HN 0.453 nan 8.190 nan 0.000 0.484 42 E N 2.624 122.788 120.200 -0.060 0.000 2.336 42 E HA 0.610 4.386 4.350 -0.956 0.000 0.267 42 E C -1.431 175.132 176.600 -0.063 0.000 0.906 42 E CA -1.057 55.314 56.400 -0.048 0.000 0.781 42 E CB 2.588 32.268 29.700 -0.033 0.000 1.261 42 E HN 0.410 nan 8.360 nan 0.000 0.436 43 L N 2.159 123.358 121.223 -0.039 0.000 2.316 43 L HA 0.434 4.200 4.340 -0.956 0.000 0.280 43 L C -1.101 175.770 176.870 0.002 0.000 1.006 43 L CA -0.138 54.688 54.840 -0.023 0.000 0.836 43 L CB 0.805 42.860 42.059 -0.006 0.000 1.221 43 L HN 0.469 nan 8.230 nan 0.000 0.418 44 R N 4.376 124.882 120.500 0.009 0.000 2.533 44 R HA 0.323 4.089 4.340 -0.956 0.000 0.288 44 R C -1.019 175.299 176.300 0.030 0.000 1.039 44 R CA -0.303 55.806 56.100 0.014 0.000 0.909 44 R CB 1.179 31.479 30.300 -0.001 0.000 1.195 44 R HN 0.780 nan 8.270 nan 0.000 0.438 45 D N 2.983 123.402 120.400 0.032 0.000 2.772 45 D HA -0.229 3.837 4.640 -0.956 0.000 0.233 45 D C -0.085 176.256 176.300 0.069 0.000 1.143 45 D CA 1.508 55.530 54.000 0.037 0.000 0.700 45 D CB -0.795 40.020 40.800 0.024 0.000 1.076 45 D HN 0.901 nan 8.370 nan 0.000 0.430 46 N N -0.841 117.921 118.700 0.103 0.000 2.878 46 N HA -0.234 3.932 4.740 -0.956 0.000 0.247 46 N C -0.650 175.026 175.510 0.276 0.000 1.021 46 N CA 1.732 54.906 53.050 0.206 0.000 0.873 46 N CB -0.456 38.135 38.487 0.172 0.000 1.128 46 N HN 0.610 nan 8.380 nan 0.000 0.571 47 Q N -0.090 119.801 119.800 0.152 0.000 2.301 47 Q HA 0.607 4.374 4.340 -0.956 0.000 0.267 47 Q C -0.336 175.675 176.000 0.017 0.000 1.035 47 Q CA -0.813 55.064 55.803 0.124 0.000 0.856 47 Q CB 1.760 30.536 28.738 0.064 0.000 1.337 47 Q HN 0.191 nan 8.270 nan 0.000 0.450 48 L N 1.729 122.912 121.223 -0.067 0.000 2.292 48 L HA 0.437 4.203 4.340 -0.956 0.000 0.284 48 L C -0.781 175.993 176.870 -0.159 0.000 1.065 48 L CA -0.852 53.858 54.840 -0.216 0.000 0.806 48 L CB 1.169 42.926 42.059 -0.503 0.000 1.175 48 L HN 0.307 nan 8.230 nan 0.000 0.431 49 V N 4.261 124.096 119.914 -0.133 0.000 2.370 49 V HA 0.262 3.808 4.120 -0.956 0.000 0.283 49 V C 0.231 176.248 176.094 -0.127 0.000 1.023 49 V CA -0.779 61.453 62.300 -0.112 0.000 0.857 49 V CB 1.778 33.559 31.823 -0.070 0.000 0.985 49 V HN 0.394 nan 8.190 nan 0.000 0.443 50 V N 8.317 128.134 119.914 -0.162 0.000 2.508 50 V HA 0.162 3.708 4.120 -0.956 0.000 0.281 50 V C -0.815 175.244 176.094 -0.058 0.000 1.041 50 V CA -0.678 61.516 62.300 -0.177 0.000 1.016 50 V CB 1.368 33.004 31.823 -0.311 0.000 0.984 50 V HN 0.802 nan 8.190 nan 0.000 0.478 51 P HA 0.030 nan 4.420 nan 0.000 0.230 51 P C 0.246 177.580 177.300 0.056 0.000 1.168 51 P CA 0.586 63.705 63.100 0.033 0.000 0.793 51 P CB 0.618 32.344 31.700 0.044 0.000 0.851 52 S N -1.214 114.554 115.700 0.114 0.000 2.565 52 S HA 0.442 4.338 4.470 -0.956 0.000 0.269 52 S C -0.828 173.882 174.600 0.184 0.000 1.153 52 S CA -0.939 57.330 58.200 0.114 0.000 0.835 52 S CB 1.643 64.897 63.200 0.090 0.000 1.122 52 S HN -0.022 nan 8.310 nan 0.000 0.462 53 E N 0.647 120.926 120.200 0.132 0.000 2.408 53 E HA 0.647 4.423 4.350 -0.956 0.000 0.259 53 E C 0.520 177.229 176.600 0.182 0.000 1.110 53 E CA 0.223 56.718 56.400 0.159 0.000 0.929 53 E CB 0.007 29.765 29.700 0.097 0.000 0.971 53 E HN 1.543 nan 8.360 nan 0.000 0.438 54 G N 0.374 109.305 108.800 0.219 0.000 2.356 54 G HA2 0.212 3.598 3.960 -0.956 0.000 0.300 54 G HA3 0.212 3.598 3.960 -0.956 0.000 0.300 54 G C -1.439 173.572 174.900 0.185 0.000 1.331 54 G CA -0.881 44.285 45.100 0.111 0.000 0.905 54 G HN 0.531 nan 8.290 nan 0.000 0.587 55 L N 0.552 121.798 121.223 0.037 0.000 2.290 55 L HA 0.561 4.327 4.340 -0.956 0.000 0.284 55 L C -0.747 176.137 176.870 0.024 0.000 1.078 55 L CA -0.539 54.355 54.840 0.091 0.000 0.815 55 L CB 0.758 42.832 42.059 0.024 0.000 1.162 55 L HN 0.505 nan 8.230 nan 0.000 0.435 56 Y N 2.911 123.268 120.300 0.094 0.000 2.446 56 Y HA 0.410 4.386 4.550 -0.957 0.000 0.345 56 Y C -0.189 175.803 175.900 0.153 0.000 0.984 56 Y CA -0.918 57.245 58.100 0.105 0.000 1.058 56 Y CB 2.074 40.590 38.460 0.094 0.000 1.220 56 Y HN 0.337 nan 8.280 nan 0.000 0.455 57 L N 4.893 126.291 121.223 0.292 0.000 2.305 57 L HA 0.619 4.385 4.340 -0.956 0.000 0.281 57 L C -1.118 175.971 176.870 0.365 0.000 1.085 57 L CA -0.163 54.857 54.840 0.301 0.000 0.813 57 L CB 0.015 42.226 42.059 0.253 0.000 1.157 57 L HN 0.498 nan 8.230 nan 0.000 0.436 58 I N 6.372 127.170 120.570 0.380 0.000 2.545 58 I HA 0.491 4.087 4.170 -0.956 0.000 0.292 58 I C -1.169 175.121 176.117 0.288 0.000 1.040 58 I CA -0.755 60.690 61.300 0.241 0.000 1.068 58 I CB 1.716 39.815 38.000 0.165 0.000 1.251 58 I HN 0.733 nan 8.210 nan 0.000 0.424 59 Y N 3.006 123.399 120.300 0.154 0.000 2.638 59 Y HA 0.824 4.799 4.550 -0.959 0.000 0.335 59 Y C -0.897 175.027 175.900 0.039 0.000 1.155 59 Y CA -1.160 56.967 58.100 0.046 0.000 1.046 59 Y CB 1.745 40.282 38.460 0.128 0.000 1.303 59 Y HN 0.469 nan 8.280 nan 0.000 0.460 60 S N 1.092 116.732 115.700 -0.100 0.000 2.558 60 S HA 0.404 4.300 4.470 -0.956 0.000 0.277 60 S C -2.221 172.228 174.600 -0.252 0.000 1.143 60 S CA -0.679 57.453 58.200 -0.112 0.000 0.865 60 S CB 1.839 64.952 63.200 -0.144 0.000 1.102 60 S HN 1.010 nan 8.310 nan 0.000 0.454 61 Q N 2.732 122.251 119.800 -0.470 0.000 2.356 61 Q HA 0.762 4.529 4.340 -0.956 0.000 0.270 61 Q C -1.347 174.427 176.000 -0.377 0.000 1.058 61 Q CA -0.812 54.735 55.803 -0.426 0.000 0.802 61 Q CB 1.888 30.218 28.738 -0.680 0.000 1.303 61 Q HN 0.740 nan 8.270 nan 0.000 0.444 62 V N 1.032 120.746 119.914 -0.333 0.000 2.914 62 V HA 0.791 4.337 4.120 -0.956 0.000 0.314 62 V C -1.442 174.458 176.094 -0.323 0.000 1.084 62 V CA -1.037 60.982 62.300 -0.469 0.000 0.963 62 V CB 1.813 33.097 31.823 -0.898 0.000 1.025 62 V HN 0.753 nan 8.190 nan 0.000 0.432 63 L N 2.780 123.802 121.223 -0.335 0.000 2.385 63 L HA 0.835 4.601 4.340 -0.956 0.000 0.273 63 L C -1.298 175.421 176.870 -0.251 0.000 0.990 63 L CA -0.230 54.536 54.840 -0.123 0.000 0.821 63 L CB 1.572 43.659 42.059 0.046 0.000 1.279 63 L HN 0.687 nan 8.230 nan 0.000 0.412 64 F N 2.444 122.455 119.950 0.101 0.000 2.538 64 F HA 0.831 4.823 4.527 -0.892 0.000 0.325 64 F C 0.233 175.977 175.800 -0.092 0.000 1.066 64 F CA -0.280 57.762 58.000 0.070 0.000 0.946 64 F CB 2.378 41.515 39.000 0.228 0.000 1.199 64 F HN 0.552 nan 8.300 nan 0.000 0.473 65 S N 0.395 115.920 115.700 -0.291 0.000 2.537 65 S HA 0.931 4.827 4.470 -0.956 0.000 0.270 65 S C -0.967 172.770 174.600 -1.438 0.000 1.142 65 S CA -0.618 56.918 58.200 -1.107 0.000 0.870 65 S CB 1.771 64.250 63.200 -1.201 0.000 1.112 65 S HN 1.164 nan 8.310 nan 0.000 0.466 66 G N 0.668 108.109 108.800 -2.266 0.000 2.692 66 G HA2 0.576 3.962 3.960 -0.956 0.000 0.291 66 G HA3 0.576 3.962 3.960 -0.956 0.000 0.291 66 G C -1.771 172.527 174.900 -1.004 0.000 1.423 66 G CA -0.718 43.543 45.100 -1.398 0.000 0.843 66 G HN 0.554 nan 8.290 nan 0.000 0.486 67 Q N 0.713 120.290 119.800 -0.372 0.000 2.569 67 Q HA 0.537 4.303 4.340 -0.956 0.000 0.226 67 Q C 0.639 176.631 176.000 -0.014 0.000 1.136 67 Q CA 0.426 56.117 55.803 -0.188 0.000 0.947 67 Q CB 0.676 29.350 28.738 -0.107 0.000 1.218 67 Q HN 1.702 nan 8.270 nan 0.000 0.547 68 G N 0.669 109.515 108.800 0.077 0.000 2.710 68 G HA2 -0.179 3.207 3.960 -0.956 0.000 0.668 68 G HA3 -0.179 3.207 3.960 -0.956 0.000 0.668 68 G C -0.746 174.341 174.900 0.311 0.000 1.320 68 G CA -0.944 44.265 45.100 0.181 0.000 0.860 68 G HN 0.569 nan 8.290 nan 0.000 0.538 69 c N 3.044 121.756 118.600 0.187 0.000 2.281 69 c HA 0.735 4.731 4.570 -0.956 0.000 0.325 69 c C -0.959 173.191 174.090 0.099 0.000 1.282 69 c CA -0.655 55.744 56.329 0.116 0.000 1.640 69 c CB 1.099 43.625 42.510 0.027 0.000 2.288 69 c HN 0.784 nan 8.230 nan 0.000 0.507 70 P HA 0.135 nan 4.420 nan 0.000 0.277 70 P C 0.664 178.004 177.300 0.066 0.000 1.271 70 P CA 0.081 63.242 63.100 0.101 0.000 0.795 70 P CB 0.844 32.632 31.700 0.146 0.000 1.101 71 S N -0.160 115.575 115.700 0.058 0.000 2.356 71 S HA -0.050 3.847 4.470 -0.956 0.000 0.223 71 S C 0.735 175.366 174.600 0.051 0.000 1.032 71 S CA 1.287 59.514 58.200 0.045 0.000 1.005 71 S CB -0.906 62.314 63.200 0.034 0.000 0.867 71 S HN 0.610 nan 8.310 nan 0.000 0.449 72 T N 2.624 117.211 114.554 0.055 0.000 2.794 72 T HA 0.149 3.925 4.350 -0.956 0.000 0.296 72 T C -0.258 174.488 174.700 0.077 0.000 0.949 72 T CA -0.287 61.849 62.100 0.061 0.000 1.101 72 T CB 0.488 69.384 68.868 0.046 0.000 0.905 72 T HN 0.406 nan 8.240 nan 0.000 0.516 73 H N 3.297 122.352 119.070 -0.026 0.000 3.046 73 H HA 0.131 4.178 4.556 -0.849 0.000 0.303 73 H C -0.537 174.753 175.328 -0.063 0.000 1.002 73 H CA -0.019 55.995 56.048 -0.056 0.000 1.460 73 H CB 0.393 30.119 29.762 -0.061 0.000 1.493 73 H HN 0.241 nan 8.280 nan 0.000 0.559 74 V N 7.965 127.592 119.914 -0.477 0.000 2.439 74 V HA 0.189 3.736 4.120 -0.956 0.000 0.282 74 V C 0.368 176.126 176.094 -0.560 0.000 1.039 74 V CA -0.526 61.534 62.300 -0.400 0.000 0.913 74 V CB 1.395 33.031 31.823 -0.312 0.000 0.983 74 V HN 0.567 nan 8.190 nan 0.000 0.460 75 L N 6.112 127.130 121.223 -0.342 0.000 2.341 75 L HA 0.599 4.366 4.340 -0.956 0.000 0.278 75 L C -0.788 175.914 176.870 -0.280 0.000 1.005 75 L CA -0.502 54.163 54.840 -0.292 0.000 0.818 75 L CB 1.857 43.822 42.059 -0.156 0.000 1.259 75 L HN 0.433 nan 8.230 nan 0.000 0.418 76 L N 2.927 123.933 121.223 -0.361 0.000 2.307 76 L HA 0.630 4.397 4.340 -0.956 0.000 0.284 76 L C 0.161 176.883 176.870 -0.246 0.000 1.023 76 L CA -0.409 54.119 54.840 -0.519 0.000 0.810 76 L CB 1.930 43.371 42.059 -1.029 0.000 1.231 76 L HN 0.610 nan 8.230 nan 0.000 0.423 77 T N -1.585 112.920 114.554 -0.081 0.000 2.893 77 T HA 0.466 4.242 4.350 -0.956 0.000 0.291 77 T C -0.996 173.882 174.700 0.296 0.000 1.028 77 T CA -0.707 61.448 62.100 0.093 0.000 0.995 77 T CB 1.858 70.759 68.868 0.055 0.000 1.051 77 T HN 0.680 nan 8.240 nan 0.000 0.470 78 H N 0.602 119.755 119.070 0.139 0.000 2.759 78 H HA 0.554 4.536 4.556 -0.958 0.000 0.354 78 H C -1.375 173.969 175.328 0.028 0.000 1.074 78 H CA -0.762 55.354 56.048 0.113 0.000 1.226 78 H CB 1.982 31.815 29.762 0.117 0.000 1.648 78 H HN 0.812 nan 8.280 nan 0.000 0.529 79 T N 5.989 120.419 114.554 -0.207 0.000 2.971 79 T HA 0.331 4.107 4.350 -0.956 0.000 0.304 79 T C -0.351 174.129 174.700 -0.366 0.000 1.038 79 T CA -0.589 61.358 62.100 -0.254 0.000 1.007 79 T CB 1.340 70.152 68.868 -0.093 0.000 1.055 79 T HN 0.400 nan 8.240 nan 0.000 0.451 80 I N 3.329 123.679 120.570 -0.367 0.000 2.354 80 I HA 0.484 4.080 4.170 -0.956 0.000 0.292 80 I C 0.395 176.363 176.117 -0.249 0.000 0.989 80 I CA -0.344 60.741 61.300 -0.358 0.000 1.188 80 I CB 1.411 39.188 38.000 -0.373 0.000 1.342 80 I HN 0.722 nan 8.210 nan 0.000 0.457 81 S N 6.632 122.218 115.700 -0.192 0.000 2.600 81 S HA 0.694 4.590 4.470 -0.956 0.000 0.300 81 S C -0.642 173.879 174.600 -0.133 0.000 1.087 81 S CA -0.972 57.141 58.200 -0.145 0.000 0.965 81 S CB 2.466 65.610 63.200 -0.093 0.000 1.089 81 S HN 0.660 nan 8.310 nan 0.000 0.496 82 R N 0.901 121.328 120.500 -0.123 0.000 2.534 82 R HA 0.658 4.424 4.340 -0.956 0.000 0.301 82 R C -1.601 174.647 176.300 -0.086 0.000 0.961 82 R CA -0.728 55.304 56.100 -0.114 0.000 0.871 82 R CB 0.942 31.164 30.300 -0.130 0.000 1.170 82 R HN 0.826 nan 8.270 nan 0.000 0.446 83 I N 2.825 123.340 120.570 -0.093 0.000 2.382 83 I HA 0.248 3.844 4.170 -0.956 0.000 0.286 83 I C -0.582 175.446 176.117 -0.148 0.000 1.002 83 I CA -0.526 60.714 61.300 -0.100 0.000 1.135 83 I CB 2.201 40.157 38.000 -0.072 0.000 1.288 83 I HN 0.542 nan 8.210 nan 0.000 0.448 84 S N 2.580 118.135 115.700 -0.242 0.000 2.473 84 S HA 0.195 4.091 4.470 -0.956 0.000 0.307 84 S C 1.116 175.511 174.600 -0.342 0.000 1.094 84 S CA -0.612 57.371 58.200 -0.362 0.000 1.070 84 S CB 1.835 64.591 63.200 -0.740 0.000 1.019 84 S HN 0.823 nan 8.310 nan 0.000 0.480 85 T N -0.502 113.926 114.554 -0.210 0.000 2.737 85 T HA -0.194 3.582 4.350 -0.956 0.000 0.269 85 T C 1.785 176.421 174.700 -0.106 0.000 1.040 85 T CA 2.062 64.087 62.100 -0.126 0.000 1.142 85 T CB -1.012 67.812 68.868 -0.072 0.000 0.861 85 T HN 0.702 nan 8.240 nan 0.000 0.456 86 T N -0.115 114.369 114.554 -0.115 0.000 3.148 86 T HA 0.015 3.792 4.350 -0.956 0.000 0.253 86 T C 0.677 175.500 174.700 0.204 0.000 1.134 86 T CA 0.346 62.483 62.100 0.061 0.000 1.051 86 T CB -0.477 68.487 68.868 0.160 0.000 0.959 86 T HN 0.832 nan 8.240 nan 0.000 0.525 87 H N -0.112 118.957 119.070 -0.002 0.000 3.083 87 H HA 0.267 4.249 4.556 -0.957 0.000 0.217 87 H C 0.545 175.870 175.328 -0.005 0.000 1.397 87 H CA -0.601 55.446 56.048 -0.001 0.000 1.248 87 H CB -1.194 28.569 29.762 0.001 0.000 2.199 87 H HN 0.232 nan 8.280 nan 0.000 0.521 88 N N 0.512 119.195 118.700 -0.027 0.000 2.271 88 N HA -0.363 3.804 4.740 -0.956 0.000 0.192 88 N C 1.045 176.544 175.510 -0.018 0.000 0.906 88 N CA 1.827 54.852 53.050 -0.041 0.000 0.920 88 N CB -0.736 37.742 38.487 -0.016 0.000 1.064 88 N HN 0.495 nan 8.380 nan 0.000 0.752 89 Q N 3.329 123.140 119.800 0.019 0.000 3.113 89 Q HA -0.014 3.752 4.340 -0.956 0.000 0.355 89 Q C -2.231 173.778 176.000 0.014 0.000 1.078 89 Q CA -0.659 55.158 55.803 0.022 0.000 1.197 89 Q CB 0.040 28.802 28.738 0.041 0.000 0.954 89 Q HN 0.450 nan 8.270 nan 0.000 0.415 90 P HA -0.043 nan 4.420 nan 0.000 0.265 90 P C -1.006 176.289 177.300 -0.008 0.000 1.193 90 P CA -0.030 63.060 63.100 -0.017 0.000 0.765 90 P CB 1.060 32.747 31.700 -0.022 0.000 0.823 91 V N 3.623 123.527 119.914 -0.016 0.000 2.604 91 V HA 0.342 3.888 4.120 -0.956 0.000 0.305 91 V C -0.553 175.512 176.094 -0.048 0.000 1.043 91 V CA -0.967 61.326 62.300 -0.012 0.000 0.888 91 V CB 1.751 33.585 31.823 0.019 0.000 0.995 91 V HN 0.395 nan 8.190 nan 0.000 0.429 92 N N 5.673 124.348 118.700 -0.042 0.000 2.430 92 N HA 0.360 4.526 4.740 -0.956 0.000 0.265 92 N C 0.649 176.110 175.510 -0.082 0.000 1.100 92 N CA -0.146 52.861 53.050 -0.071 0.000 0.961 92 N CB 1.665 40.124 38.487 -0.046 0.000 1.075 92 N HN 0.650 nan 8.380 nan 0.000 0.478 93 L N 1.307 122.424 121.223 -0.178 0.000 2.221 93 L HA 0.262 4.028 4.340 -0.956 0.000 0.202 93 L C 0.210 177.026 176.870 -0.090 0.000 1.074 93 L CA 0.828 55.509 54.840 -0.265 0.000 0.795 93 L CB 0.077 41.643 42.059 -0.823 0.000 0.960 93 L HN 0.287 nan 8.230 nan 0.000 0.458 94 L N -1.202 119.948 121.223 -0.122 0.000 2.455 94 L HA 0.518 4.284 4.340 -0.956 0.000 0.264 94 L C -0.753 176.063 176.870 -0.089 0.000 0.968 94 L CA -0.199 54.617 54.840 -0.040 0.000 0.827 94 L CB 2.211 44.246 42.059 -0.041 0.000 1.317 94 L HN -0.197 nan 8.230 nan 0.000 0.407 95 S N 1.403 117.083 115.700 -0.034 0.000 2.537 95 S HA 0.934 4.830 4.470 -0.956 0.000 0.271 95 S C -1.714 172.897 174.600 0.018 0.000 1.148 95 S CA -0.014 58.164 58.200 -0.036 0.000 0.868 95 S CB 1.963 65.147 63.200 -0.026 0.000 1.115 95 S HN 0.910 nan 8.310 nan 0.000 0.461 96 A N 3.105 125.953 122.820 0.046 0.000 2.587 96 A HA 0.909 4.655 4.320 -0.956 0.000 0.293 96 A C -1.632 176.000 177.584 0.080 0.000 1.087 96 A CA -0.651 51.431 52.037 0.074 0.000 0.692 96 A CB 1.174 20.238 19.000 0.106 0.000 1.291 96 A HN 0.794 nan 8.150 nan 0.000 0.407 97 I N 0.394 120.996 120.570 0.053 0.000 2.686 97 I HA 0.569 4.165 4.170 -0.956 0.000 0.295 97 I C -0.258 175.855 176.117 -0.007 0.000 1.114 97 I CA -0.564 60.744 61.300 0.013 0.000 1.038 97 I CB 2.397 40.393 38.000 -0.006 0.000 1.238 97 I HN 0.688 nan 8.210 nan 0.000 0.420 98 R N 2.595 123.055 120.500 -0.067 0.000 2.771 98 R HA 0.646 4.412 4.340 -0.956 0.000 0.274 98 R C -1.186 174.987 176.300 -0.213 0.000 0.987 98 R CA -0.898 55.144 56.100 -0.096 0.000 0.908 98 R CB 2.536 32.805 30.300 -0.052 0.000 1.213 98 R HN 0.726 nan 8.270 nan 0.000 0.468 99 S N 0.505 116.075 115.700 -0.217 0.000 2.718 99 S HA 0.269 4.165 4.470 -0.956 0.000 0.294 99 S C -1.703 172.673 174.600 -0.372 0.000 1.157 99 S CA -1.084 56.925 58.200 -0.319 0.000 1.121 99 S CB 1.677 64.779 63.200 -0.162 0.000 1.015 99 S HN 0.489 nan 8.310 nan 0.000 0.479 100 P HA 0.100 nan 4.420 nan 0.000 0.223 100 P C -0.148 176.786 177.300 -0.609 0.000 1.151 100 P CA 0.305 62.932 63.100 -0.788 0.000 0.787 100 P CB -0.040 30.571 31.700 -1.816 0.000 0.788 101 c N -1.026 117.275 118.600 -0.498 0.000 2.712 101 c HA 0.406 4.402 4.570 -0.956 0.000 0.308 101 c C 1.282 175.341 174.090 -0.052 0.000 1.201 101 c CA -0.286 55.885 56.329 -0.264 0.000 1.554 101 c CB 1.834 44.183 42.510 -0.268 0.000 2.117 101 c HN 0.072 nan 8.230 nan 0.000 0.480 102 Q N 0.401 120.192 119.800 -0.016 0.000 2.378 102 Q HA 0.237 4.003 4.340 -0.956 0.000 0.216 102 Q C 0.378 176.376 176.000 -0.002 0.000 0.892 102 Q CA 0.687 56.498 55.803 0.013 0.000 0.931 102 Q CB 0.308 29.034 28.738 -0.020 0.000 1.086 102 Q HN 0.828 nan 8.270 nan 0.000 0.528 103 R N -0.976 119.529 120.500 0.008 0.000 2.664 103 R HA 0.311 4.077 4.340 -0.956 0.000 0.266 103 R C -1.166 175.143 176.300 0.014 0.000 1.046 103 R CA -0.908 55.196 56.100 0.007 0.000 0.885 103 R CB 0.478 30.772 30.300 -0.009 0.000 1.254 103 R HN 0.046 nan 8.270 nan 0.000 0.465 104 E N 1.758 121.972 120.200 0.023 0.000 2.404 104 E HA 0.083 3.860 4.350 -0.956 0.000 0.261 104 E C -0.728 175.889 176.600 0.028 0.000 1.074 104 E CA -0.403 56.014 56.400 0.030 0.000 0.917 104 E CB 0.772 30.492 29.700 0.035 0.000 0.965 104 E HN 0.484 nan 8.360 nan 0.000 0.433 105 T N 5.191 119.769 114.554 0.040 0.000 2.822 105 T HA 0.060 3.836 4.350 -0.956 0.000 0.288 105 T C -2.123 172.595 174.700 0.028 0.000 0.991 105 T CA -0.659 61.464 62.100 0.039 0.000 1.176 105 T CB 0.081 68.980 68.868 0.051 0.000 0.951 105 T HN 0.452 nan 8.240 nan 0.000 0.526 106 P HA 0.072 nan 4.420 nan 0.000 0.267 106 P C -0.019 177.292 177.300 0.017 0.000 1.201 106 P CA -0.242 62.868 63.100 0.017 0.000 0.775 106 P CB 0.446 32.155 31.700 0.014 0.000 0.854 107 E N 1.498 121.707 120.200 0.014 0.000 2.299 107 E HA 0.346 4.122 4.350 -0.956 0.000 0.272 107 E C 1.099 177.706 176.600 0.012 0.000 1.043 107 E CA 1.048 57.455 56.400 0.013 0.000 0.895 107 E CB -0.826 28.880 29.700 0.010 0.000 1.011 107 E HN 0.665 nan 8.360 nan 0.000 0.432 108 G N 2.662 111.469 108.800 0.013 0.000 2.136 108 G HA2 -0.148 3.238 3.960 -0.956 0.000 0.242 108 G HA3 -0.148 3.238 3.960 -0.956 0.000 0.242 108 G C 0.184 175.092 174.900 0.013 0.000 0.989 108 G CA 0.081 45.188 45.100 0.012 0.000 0.682 108 G HN 0.846 nan 8.290 nan 0.000 0.522 109 A N -0.588 122.242 122.820 0.016 0.000 2.311 109 A HA 0.817 4.563 4.320 -0.956 0.000 0.334 109 A C 0.158 177.755 177.584 0.022 0.000 1.139 109 A CA -0.072 51.976 52.037 0.019 0.000 0.830 109 A CB 1.142 20.154 19.000 0.021 0.000 1.234 109 A HN 0.703 nan 8.150 nan 0.000 0.483 110 E N 1.064 121.278 120.200 0.024 0.000 2.257 110 E HA 0.463 4.239 4.350 -0.956 0.000 0.278 110 E C -0.048 176.573 176.600 0.034 0.000 1.049 110 E CA 0.165 56.580 56.400 0.026 0.000 0.876 110 E CB 0.757 30.471 29.700 0.025 0.000 1.035 110 E HN 0.726 nan 8.360 nan 0.000 0.419 111 A N 6.125 128.965 122.820 0.033 0.000 2.437 111 A HA 0.260 4.006 4.320 -0.956 0.000 0.303 111 A C -0.355 177.254 177.584 0.041 0.000 1.324 111 A CA -0.606 51.458 52.037 0.044 0.000 0.983 111 A CB -0.207 18.816 19.000 0.038 0.000 1.142 111 A HN 0.641 nan 8.150 nan 0.000 0.541 112 N N 3.615 122.351 118.700 0.060 0.000 2.487 112 N HA 0.438 4.605 4.740 -0.956 0.000 0.292 112 N C -2.764 172.783 175.510 0.061 0.000 1.108 112 N CA -1.188 51.898 53.050 0.060 0.000 0.956 112 N CB 1.530 40.062 38.487 0.074 0.000 1.176 112 N HN 0.424 nan 8.380 nan 0.000 0.484 113 P HA 0.176 nan 4.420 nan 0.000 0.275 113 P C -0.496 176.797 177.300 -0.013 0.000 1.227 113 P CA -0.288 62.736 63.100 -0.126 0.000 0.781 113 P CB 0.691 32.311 31.700 -0.133 0.000 0.906 114 W N 2.186 123.408 121.300 -0.130 0.000 2.799 114 W HA 0.590 5.077 4.660 -0.289 0.000 0.349 114 W C -2.028 174.366 176.519 -0.208 0.000 1.100 114 W CA -1.072 56.232 57.345 -0.069 0.000 1.174 114 W CB 0.512 29.916 29.460 -0.093 0.000 1.427 114 W HN 0.279 nan 8.180 nan 0.000 0.547 115 Y N 0.669 121.190 120.300 0.369 0.000 2.457 115 Y HA 0.301 4.282 4.550 -0.949 0.000 0.343 115 Y C -0.226 175.880 175.900 0.344 0.000 0.994 115 Y CA -0.861 57.402 58.100 0.272 0.000 1.031 115 Y CB 2.371 40.902 38.460 0.119 0.000 1.246 115 Y HN 0.266 nan 8.280 nan 0.000 0.449 116 E N 4.888 125.398 120.200 0.517 0.000 2.283 116 E HA 0.304 4.080 4.350 -0.956 0.000 0.258 116 E C -3.022 173.806 176.600 0.379 0.000 0.893 116 E CA -1.928 54.703 56.400 0.386 0.000 0.798 116 E CB 2.558 32.444 29.700 0.309 0.000 1.242 116 E HN 0.256 nan 8.360 nan 0.000 0.414 117 P HA 0.518 nan 4.420 nan 0.000 0.287 117 P C -0.267 177.173 177.300 0.233 0.000 1.270 117 P CA -0.606 62.627 63.100 0.223 0.000 0.844 117 P CB 1.686 33.498 31.700 0.187 0.000 1.068 118 I N 2.365 123.063 120.570 0.214 0.000 2.499 118 I HA 0.318 3.914 4.170 -0.956 0.000 0.288 118 I C -1.029 175.243 176.117 0.258 0.000 1.048 118 I CA -0.892 60.558 61.300 0.250 0.000 1.062 118 I CB 2.217 40.402 38.000 0.308 0.000 1.238 118 I HN 0.350 nan 8.210 nan 0.000 0.426 119 Y N 7.107 127.503 120.300 0.160 0.000 2.376 119 Y HA 0.718 4.692 4.550 -0.961 0.000 0.340 119 Y C -1.442 174.558 175.900 0.167 0.000 0.965 119 Y CA -0.584 57.614 58.100 0.163 0.000 1.078 119 Y CB 1.419 39.975 38.460 0.159 0.000 1.193 119 Y HN 0.362 nan 8.280 nan 0.000 0.452 120 L N 5.465 126.470 121.223 -0.363 0.000 2.381 120 L HA 0.921 4.687 4.340 -0.956 0.000 0.268 120 L C -0.317 176.425 176.870 -0.213 0.000 0.997 120 L CA -1.004 53.746 54.840 -0.150 0.000 0.818 120 L CB 2.387 44.345 42.059 -0.168 0.000 1.310 120 L HN 0.854 nan 8.230 nan 0.000 0.416 121 G N 0.681 109.551 108.800 0.115 0.000 2.752 121 G HA2 0.663 4.049 3.960 -0.956 0.000 0.298 121 G HA3 0.663 4.049 3.960 -0.956 0.000 0.298 121 G C -1.298 173.784 174.900 0.303 0.000 1.434 121 G CA -0.125 45.132 45.100 0.263 0.000 1.004 121 G HN 0.888 nan 8.290 nan 0.000 0.560 122 G N -1.038 107.982 108.800 0.365 0.000 2.576 122 G HA2 0.635 4.022 3.960 -0.956 0.000 0.290 122 G HA3 0.635 4.022 3.960 -0.956 0.000 0.290 122 G C -1.685 173.340 174.900 0.208 0.000 1.442 122 G CA -0.460 44.798 45.100 0.263 0.000 0.792 122 G HN 1.122 nan 8.290 nan 0.000 0.491 123 V N 0.563 120.379 119.914 -0.164 0.000 2.394 123 V HA 0.735 4.282 4.120 -0.956 0.000 0.282 123 V C -0.863 174.936 176.094 -0.492 0.000 1.031 123 V CA -0.251 61.979 62.300 -0.117 0.000 0.881 123 V CB 0.585 32.361 31.823 -0.078 0.000 0.982 123 V HN 0.512 nan 8.190 nan 0.000 0.451 124 F N 2.067 122.087 119.950 0.117 0.000 2.588 124 F HA 0.538 4.490 4.527 -0.957 0.000 0.310 124 F C -0.052 175.828 175.800 0.133 0.000 1.082 124 F CA -0.948 57.112 58.000 0.100 0.000 0.929 124 F CB 2.054 41.098 39.000 0.072 0.000 1.254 124 F HN 0.369 nan 8.300 nan 0.000 0.455 125 Q N 2.825 122.783 119.800 0.264 0.000 2.294 125 Q HA 0.651 4.417 4.340 -0.956 0.000 0.257 125 Q C -1.788 174.339 176.000 0.211 0.000 0.955 125 Q CA 0.189 56.120 55.803 0.213 0.000 0.936 125 Q CB 0.695 29.515 28.738 0.138 0.000 1.188 125 Q HN 0.669 nan 8.270 nan 0.000 0.420 126 L N 2.444 123.792 121.223 0.208 0.000 2.301 126 L HA 0.662 4.428 4.340 -0.956 0.000 0.264 126 L C -0.128 176.795 176.870 0.089 0.000 1.016 126 L CA -1.175 53.712 54.840 0.079 0.000 0.821 126 L CB 2.086 44.060 42.059 -0.143 0.000 1.346 126 L HN 0.558 nan 8.230 nan 0.000 0.429 127 E N 1.177 121.393 120.200 0.027 0.000 2.299 127 E HA 0.430 4.206 4.350 -0.956 0.000 0.265 127 E C -2.572 174.028 176.600 -0.001 0.000 0.911 127 E CA -2.086 54.337 56.400 0.038 0.000 0.789 127 E CB 1.741 31.466 29.700 0.041 0.000 1.246 127 E HN 0.213 nan 8.360 nan 0.000 0.427 128 P HA -0.005 nan 4.420 nan 0.000 0.265 128 P C 0.705 177.990 177.300 -0.025 0.000 1.193 128 P CA 0.880 63.981 63.100 0.003 0.000 0.765 128 P CB 0.489 32.201 31.700 0.020 0.000 0.823 129 G N 1.978 110.754 108.800 -0.041 0.000 2.225 129 G HA2 -0.195 3.191 3.960 -0.956 0.000 0.254 129 G HA3 -0.195 3.191 3.960 -0.956 0.000 0.254 129 G C -0.026 174.828 174.900 -0.076 0.000 0.988 129 G CA -0.086 44.983 45.100 -0.051 0.000 0.625 129 G HN 0.522 nan 8.290 nan 0.000 0.527 130 D N 0.754 121.097 120.400 -0.095 0.000 2.443 130 D HA 0.477 4.543 4.640 -0.956 0.000 0.239 130 D C 0.964 177.191 176.300 -0.122 0.000 1.136 130 D CA 0.374 54.303 54.000 -0.119 0.000 0.879 130 D CB 0.451 41.170 40.800 -0.135 0.000 1.195 130 D HN 0.425 nan 8.370 nan 0.000 0.443 131 R N 1.385 121.821 120.500 -0.106 0.000 2.437 131 R HA 0.525 4.292 4.340 -0.956 0.000 0.310 131 R C -0.631 175.625 176.300 -0.074 0.000 0.955 131 R CA -0.662 55.388 56.100 -0.083 0.000 0.851 131 R CB 1.278 31.545 30.300 -0.055 0.000 1.161 131 R HN 0.257 nan 8.270 nan 0.000 0.446 132 L N 1.642 122.833 121.223 -0.054 0.000 2.307 132 L HA 0.515 4.281 4.340 -0.956 0.000 0.284 132 L C -0.253 176.710 176.870 0.156 0.000 1.023 132 L CA -0.579 54.272 54.840 0.018 0.000 0.810 132 L CB 2.062 44.136 42.059 0.024 0.000 1.231 132 L HN 0.564 nan 8.230 nan 0.000 0.423 133 S N 1.642 117.381 115.700 0.065 0.000 2.532 133 S HA 0.800 4.696 4.470 -0.956 0.000 0.301 133 S C -0.479 173.970 174.600 -0.252 0.000 1.083 133 S CA -0.605 57.610 58.200 0.024 0.000 1.025 133 S CB 2.035 65.242 63.200 0.011 0.000 1.056 133 S HN 0.670 nan 8.310 nan 0.000 0.494 134 A N 2.924 125.507 122.820 -0.394 0.000 2.410 134 A HA 0.713 4.459 4.320 -0.956 0.000 0.289 134 A C -0.717 176.926 177.584 0.098 0.000 1.200 134 A CA -0.660 51.071 52.037 -0.511 0.000 0.751 134 A CB 0.620 18.806 19.000 -1.356 0.000 1.161 134 A HN 0.605 nan 8.150 nan 0.000 0.459 135 E N 1.642 121.899 120.200 0.096 0.000 2.343 135 E HA 0.598 4.374 4.350 -0.956 0.000 0.270 135 E C -0.689 176.057 176.600 0.243 0.000 0.895 135 E CA -0.454 56.036 56.400 0.150 0.000 0.767 135 E CB 2.618 32.359 29.700 0.069 0.000 1.248 135 E HN 0.763 nan 8.360 nan 0.000 0.440 136 I N -0.938 119.739 120.570 0.178 0.000 2.797 136 I HA 0.448 4.044 4.170 -0.956 0.000 0.307 136 I C 0.868 177.091 176.117 0.176 0.000 1.033 136 I CA -0.890 60.557 61.300 0.245 0.000 1.071 136 I CB 1.523 39.686 38.000 0.272 0.000 1.255 136 I HN 0.267 nan 8.210 nan 0.000 0.445 137 N N 2.223 121.027 118.700 0.175 0.000 2.424 137 N HA -0.004 4.162 4.740 -0.956 0.000 0.178 137 N C 0.260 175.828 175.510 0.098 0.000 1.060 137 N CA 0.365 53.472 53.050 0.096 0.000 0.901 137 N CB 0.122 38.639 38.487 0.050 0.000 0.979 137 N HN 0.556 nan 8.380 nan 0.000 0.451 138 R N 1.181 121.788 120.500 0.179 0.000 2.651 138 R HA 0.303 4.069 4.340 -0.956 0.000 0.282 138 R C -1.949 174.509 176.300 0.263 0.000 1.565 138 R CA -1.583 54.629 56.100 0.186 0.000 1.661 138 R CB 1.056 31.473 30.300 0.195 0.000 1.189 138 R HN 0.191 nan 8.270 nan 0.000 0.621 139 P HA -0.141 nan 4.420 nan 0.000 0.225 139 P C 0.402 177.718 177.300 0.028 0.000 1.148 139 P CA 0.983 64.133 63.100 0.083 0.000 0.779 139 P CB 0.331 32.048 31.700 0.028 0.000 0.780 140 D N -1.431 118.945 120.400 -0.040 0.000 2.348 140 D HA -0.182 3.884 4.640 -0.956 0.000 0.216 140 D C 1.165 177.331 176.300 -0.223 0.000 0.970 140 D CA 0.777 54.667 54.000 -0.184 0.000 0.889 140 D CB -1.059 39.556 40.800 -0.307 0.000 0.912 140 D HN 0.326 nan 8.370 nan 0.000 0.524 141 Y N -0.200 120.145 120.300 0.074 0.000 2.500 141 Y HA 0.280 4.319 4.550 -0.852 0.000 0.246 141 Y C 1.053 177.018 175.900 0.108 0.000 1.146 141 Y CA -0.859 57.291 58.100 0.083 0.000 1.230 141 Y CB 1.030 39.633 38.460 0.239 0.000 1.214 141 Y HN -0.115 nan 8.280 nan 0.000 0.526 142 L N 2.171 123.486 121.223 0.152 0.000 2.490 142 L HA 0.001 3.768 4.340 -0.956 0.000 0.274 142 L C -0.393 176.286 176.870 -0.318 0.000 1.201 142 L CA 0.858 55.626 54.840 -0.120 0.000 0.869 142 L CB 0.507 42.504 42.059 -0.104 0.000 1.123 142 L HN 0.154 nan 8.230 nan 0.000 0.484 143 D N 5.396 125.618 120.400 -0.297 0.000 2.462 143 D HA 0.202 4.268 4.640 -0.956 0.000 0.245 143 D C -0.585 175.612 176.300 -0.172 0.000 1.122 143 D CA -0.366 53.445 54.000 -0.314 0.000 0.864 143 D CB 0.820 41.547 40.800 -0.122 0.000 1.098 143 D HN 0.342 nan 8.370 nan 0.000 0.541 144 F N 1.635 121.562 119.950 -0.039 0.000 2.841 144 F HA 0.502 4.458 4.527 -0.951 0.000 0.358 144 F C 1.237 177.041 175.800 0.007 0.000 1.261 144 F CA -0.947 57.043 58.000 -0.018 0.000 1.233 144 F CB -0.325 38.643 39.000 -0.053 0.000 1.008 144 F HN 0.248 nan 8.300 nan 0.000 0.507 145 A N -0.735 122.119 122.820 0.058 0.000 2.019 145 A HA 0.033 3.779 4.320 -0.956 0.000 0.219 145 A C 0.749 178.398 177.584 0.110 0.000 1.164 145 A CA 1.432 53.509 52.037 0.068 0.000 0.644 145 A CB -0.280 18.727 19.000 0.012 0.000 0.805 145 A HN 0.440 nan 8.150 nan 0.000 0.449 146 E N -1.316 118.958 120.200 0.123 0.000 2.369 146 E HA 0.553 4.329 4.350 -0.956 0.000 0.270 146 E C -0.694 175.988 176.600 0.136 0.000 0.909 146 E CA -0.436 56.029 56.400 0.108 0.000 0.775 146 E CB 1.804 31.550 29.700 0.078 0.000 1.270 146 E HN 0.124 nan 8.360 nan 0.000 0.445 147 S N 0.303 116.074 115.700 0.118 0.000 2.579 147 S HA 0.435 4.332 4.470 -0.956 0.000 0.275 147 S C 1.019 175.714 174.600 0.159 0.000 1.345 147 S CA 0.477 58.758 58.200 0.136 0.000 1.031 147 S CB 0.724 63.986 63.200 0.104 0.000 0.892 147 S HN 0.887 nan 8.310 nan 0.000 0.529 148 G N 1.172 110.101 108.800 0.215 0.000 2.179 148 G HA2 -0.282 3.104 3.960 -0.956 0.000 0.260 148 G HA3 -0.282 3.104 3.960 -0.956 0.000 0.260 148 G C 0.577 175.716 174.900 0.398 0.000 0.977 148 G CA 0.556 45.819 45.100 0.271 0.000 0.641 148 G HN 0.679 nan 8.290 nan 0.000 0.533 149 Q N -0.966 119.025 119.800 0.319 0.000 2.302 149 Q HA 0.359 4.125 4.340 -0.956 0.000 0.202 149 Q C 0.466 176.590 176.000 0.206 0.000 0.936 149 Q CA 1.198 57.157 55.803 0.261 0.000 0.886 149 Q CB 0.921 29.765 28.738 0.177 0.000 0.986 149 Q HN 0.479 nan 8.270 nan 0.000 0.487 150 V N 1.270 121.345 119.914 0.268 0.000 2.569 150 V HA 0.388 3.934 4.120 -0.956 0.000 0.301 150 V C -1.281 175.073 176.094 0.434 0.000 1.044 150 V CA -1.005 61.391 62.300 0.159 0.000 0.874 150 V CB 0.885 32.753 31.823 0.076 0.000 1.002 150 V HN 0.221 nan 8.190 nan 0.000 0.424 151 Y N 3.433 123.982 120.300 0.416 0.000 2.638 151 Y HA 0.881 4.860 4.550 -0.951 0.000 0.335 151 Y C -1.821 174.060 175.900 -0.031 0.000 1.155 151 Y CA -1.898 56.348 58.100 0.243 0.000 1.046 151 Y CB 1.722 40.259 38.460 0.128 0.000 1.303 151 Y HN 0.469 nan 8.280 nan 0.000 0.460 152 F N 1.235 120.851 119.950 -0.556 0.000 2.588 152 F HA 0.871 4.827 4.527 -0.951 0.000 0.318 152 F C -0.798 174.508 175.800 -0.823 0.000 1.155 152 F CA -1.117 56.343 58.000 -0.901 0.000 0.967 152 F CB 1.880 39.773 39.000 -1.844 0.000 1.236 152 F HN 1.012 nan 8.300 nan 0.000 0.455 153 G N 5.408 113.633 108.800 -0.958 0.000 2.692 153 G HA2 0.723 4.109 3.960 -0.956 0.000 0.291 153 G HA3 0.723 4.109 3.960 -0.956 0.000 0.291 153 G C -1.907 172.494 174.900 -0.831 0.000 1.423 153 G CA -0.729 43.782 45.100 -0.983 0.000 0.843 153 G HN 1.010 nan 8.290 nan 0.000 0.486 154 I N -1.999 118.371 120.570 -0.334 0.000 2.913 154 I HA 0.885 4.481 4.170 -0.956 0.000 0.302 154 I C -1.966 174.237 176.117 0.144 0.000 1.246 154 I CA -1.380 59.893 61.300 -0.045 0.000 1.010 154 I CB 2.561 40.507 38.000 -0.089 0.000 1.259 154 I HN 0.580 nan 8.210 nan 0.000 0.434 155 I N 3.653 124.369 120.570 0.244 0.000 2.644 155 I HA 0.755 4.351 4.170 -0.956 0.000 0.291 155 I C -0.588 175.538 176.117 0.015 0.000 1.180 155 I CA -0.401 60.988 61.300 0.149 0.000 1.040 155 I CB 1.952 40.029 38.000 0.130 0.000 1.255 155 I HN 0.874 nan 8.210 nan 0.000 0.422 156 A N 7.768 130.442 122.820 -0.243 0.000 2.409 156 A HA 0.651 4.398 4.320 -0.956 0.000 0.267 156 A C -0.395 177.017 177.584 -0.286 0.000 1.127 156 A CA -0.236 51.396 52.037 -0.676 0.000 0.795 156 A CB -0.027 18.512 19.000 -0.769 0.000 1.061 156 A HN 0.772 nan 8.150 nan 0.000 0.502 157 L N 0.000 121.088 121.223 -0.225 0.000 2.949 157 L HA 0.000 3.766 4.340 -0.956 0.000 0.249 157 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 157 L CB 0.000 42.029 42.059 -0.051 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502