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 2fxr_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.127 176.117 0.017 0.000 1.063 16 I CA 0.000 61.304 61.300 0.007 0.000 1.566 16 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 17 V N 4.418 124.339 119.914 0.011 0.000 2.532 17 V HA 0.927 5.047 4.120 -0.000 0.000 0.295 17 V C 0.930 177.026 176.094 0.003 0.000 1.041 17 V CA 0.503 62.810 62.300 0.011 0.000 0.926 17 V CB 1.066 32.894 31.823 0.007 0.000 0.992 17 V HN 1.185 nan 8.190 nan 0.000 0.457 18 G N 3.016 111.821 108.800 0.007 0.000 2.598 18 G HA2 0.307 4.267 3.960 -0.000 0.000 0.244 18 G HA3 0.307 4.267 3.960 -0.000 0.000 0.244 18 G C 0.596 175.506 174.900 0.017 0.000 1.302 18 G CA -0.312 44.790 45.100 0.005 0.000 0.903 18 G HN 2.423 nan 8.290 nan 0.000 0.575 19 G N -1.423 107.391 108.800 0.023 0.000 2.668 19 G HA2 0.377 4.337 3.960 -0.000 0.000 0.266 19 G HA3 0.377 4.337 3.960 -0.000 0.000 0.266 19 G C 0.055 174.998 174.900 0.072 0.000 1.328 19 G CA 1.788 46.928 45.100 0.067 0.000 0.911 19 G HN 2.504 nan 8.290 nan 0.000 0.567 20 Q N -2.121 117.737 119.800 0.096 0.000 2.737 20 Q HA 0.643 4.983 4.340 -0.000 0.000 0.307 20 Q C -0.383 175.648 176.000 0.052 0.000 0.905 20 Q CA -0.650 55.193 55.803 0.066 0.000 0.753 20 Q CB 1.081 29.859 28.738 0.067 0.000 1.463 20 Q HN 0.842 nan 8.270 nan 0.000 0.455 21 E N 0.203 120.419 120.200 0.026 0.000 2.502 21 E HA 0.243 4.593 4.350 -0.000 0.000 0.261 21 E C -0.911 175.687 176.600 -0.003 0.000 0.974 21 E CA 0.257 56.654 56.400 -0.004 0.000 0.936 21 E CB 0.573 30.268 29.700 -0.008 0.000 0.926 21 E HN 0.525 nan 8.360 nan 0.000 0.459 22 A N 5.666 128.473 122.820 -0.022 0.000 2.327 22 A HA 0.426 4.745 4.320 -0.000 0.000 0.283 22 A C -2.329 175.191 177.584 -0.106 0.000 1.127 22 A CA -1.547 50.482 52.037 -0.014 0.000 0.810 22 A CB 0.572 19.639 19.000 0.113 0.000 1.066 22 A HN 0.516 nan 8.150 nan 0.000 0.492 23 P HA 0.085 nan 4.420 nan 0.000 0.268 23 P C 0.520 177.694 177.300 -0.210 0.000 1.205 23 P CA -0.163 62.830 63.100 -0.178 0.000 0.771 23 P CB 0.522 32.088 31.700 -0.223 0.000 0.858 24 R N 0.893 121.316 120.500 -0.128 0.000 2.341 24 R HA -0.072 4.267 4.340 -0.000 0.000 0.213 24 R C 1.224 177.447 176.300 -0.129 0.000 1.082 24 R CA 1.574 57.629 56.100 -0.075 0.000 1.017 24 R CB -0.844 29.486 30.300 0.050 0.000 0.860 24 R HN 0.427 nan 8.270 nan 0.000 0.473 25 S N -0.875 114.694 115.700 -0.219 0.000 2.548 25 S HA 0.170 4.640 4.470 -0.000 0.000 0.215 25 S C 0.179 174.481 174.600 -0.498 0.000 0.976 25 S CA -0.430 57.612 58.200 -0.263 0.000 0.908 25 S CB 0.280 63.366 63.200 -0.189 0.000 0.781 25 S HN 0.044 nan 8.310 nan 0.000 0.519 26 K N 0.832 120.809 120.400 -0.705 0.000 2.098 26 K HA 0.491 4.811 4.320 -0.000 0.000 0.258 26 K C -0.716 175.137 176.600 -1.244 0.000 0.973 26 K CA -0.688 54.834 56.287 -1.273 0.000 0.898 26 K CB 0.240 31.685 32.500 -1.759 0.000 1.057 26 K HN 0.432 nan 8.250 nan 0.000 0.447 27 W N 1.047 121.719 121.300 -1.046 0.000 5.563 27 W HA -0.159 4.501 4.660 -0.000 0.000 0.396 27 W C -1.346 174.367 176.519 -1.343 0.000 1.519 27 W CA -0.318 56.167 57.345 -1.433 0.000 0.953 27 W CB -1.601 27.304 29.460 -0.924 0.000 2.691 27 W HN 0.558 nan 8.180 nan 0.000 1.444 28 P HA -0.199 nan 4.420 nan 0.000 0.226 28 P C 1.094 178.108 177.300 -0.478 0.000 1.146 28 P CA 2.339 64.996 63.100 -0.737 0.000 0.773 28 P CB -0.235 31.038 31.700 -0.712 0.000 0.772 29 W N -0.640 120.536 121.300 -0.207 0.000 3.177 29 W HA 0.422 5.082 4.660 0.000 0.000 0.309 29 W C 0.639 177.136 176.519 -0.037 0.000 1.224 29 W CA -0.693 56.585 57.345 -0.111 0.000 1.718 29 W CB -1.409 27.995 29.460 -0.092 0.000 1.078 29 W HN -0.183 nan 8.180 nan 0.000 0.618 30 Q N 3.071 122.842 119.800 -0.049 0.000 2.361 30 Q HA 0.335 4.675 4.340 -0.000 0.000 0.276 30 Q C -0.122 175.971 176.000 0.155 0.000 1.022 30 Q CA 0.317 56.155 55.803 0.059 0.000 0.898 30 Q CB 1.116 29.752 28.738 -0.171 0.000 1.246 30 Q HN 0.313 nan 8.270 nan 0.000 0.410 31 V N -0.209 119.842 119.914 0.229 0.000 3.159 31 V HA 0.832 4.952 4.120 -0.000 0.000 0.308 31 V C -0.922 175.372 176.094 0.335 0.000 1.190 31 V CA -0.596 61.853 62.300 0.249 0.000 1.037 31 V CB 1.947 33.851 31.823 0.135 0.000 1.060 31 V HN 0.742 nan 8.190 nan 0.000 0.437 32 S N 1.825 117.627 115.700 0.171 0.000 2.473 32 S HA 0.741 5.211 4.470 -0.000 0.000 0.307 32 S C -0.771 173.740 174.600 -0.148 0.000 1.094 32 S CA -0.712 57.524 58.200 0.060 0.000 1.070 32 S CB 0.822 63.917 63.200 -0.175 0.000 1.019 32 S HN 0.805 nan 8.310 nan 0.000 0.480 33 L N 5.366 126.336 121.223 -0.423 0.000 2.276 33 L HA 0.600 4.940 4.340 -0.000 0.000 0.286 33 L C 0.247 176.804 176.870 -0.521 0.000 1.061 33 L CA -0.818 53.682 54.840 -0.568 0.000 0.807 33 L CB 0.801 42.257 42.059 -1.006 0.000 1.177 33 L HN 0.511 nan 8.230 nan 0.000 0.429 34 R N 2.788 123.316 120.500 0.047 0.000 2.514 34 R HA 0.565 4.905 4.340 -0.000 0.000 0.301 34 R C -0.841 175.911 176.300 0.752 0.000 0.962 34 R CA -0.721 55.627 56.100 0.413 0.000 0.882 34 R CB 2.501 33.055 30.300 0.424 0.000 1.143 34 R HN 0.375 nan 8.270 nan 0.000 0.452 35 V N 2.710 122.998 119.914 0.624 0.000 2.581 35 V HA 0.265 4.384 4.120 -0.000 0.000 0.303 35 V C -0.586 175.454 176.094 -0.091 0.000 1.041 35 V CA -0.839 61.619 62.300 0.263 0.000 0.907 35 V CB 1.538 33.267 31.823 -0.156 0.000 0.994 35 V HN 0.831 nan 8.190 nan 0.000 0.442 36 H N 6.287 125.036 119.070 -0.535 0.000 3.026 36 H HA 0.275 4.830 4.556 -0.000 0.000 0.289 36 H C -0.148 174.770 175.328 -0.684 0.000 1.022 36 H CA 0.397 55.736 56.048 -1.182 0.000 1.477 36 H CB -0.165 28.991 29.762 -1.010 0.000 1.510 36 H HN 0.747 nan 8.280 nan 0.000 0.535 37 Y N 1.971 122.074 120.300 -0.329 0.000 3.137 37 Y HA -0.190 4.360 4.550 -0.000 0.000 0.348 37 Y C -0.326 175.420 175.900 -0.257 0.000 1.275 37 Y CA -0.808 57.147 58.100 -0.242 0.000 1.516 37 Y CB 0.074 38.424 38.460 -0.184 0.000 1.268 37 Y HN 0.619 nan 8.280 nan 0.000 0.644 38 W N 5.386 126.759 121.300 0.123 0.000 2.812 38 W HA 0.177 4.836 4.660 -0.000 0.000 0.376 38 W C 0.311 176.951 176.519 0.201 0.000 1.309 38 W CA -0.222 57.190 57.345 0.113 0.000 1.479 38 W CB 0.012 29.571 29.460 0.165 0.000 1.595 38 W HN 0.517 nan 8.180 nan 0.000 0.508 39 M N 3.265 122.905 119.600 0.068 0.000 2.216 39 M HA 0.190 4.670 4.480 -0.000 0.000 0.356 39 M C 0.170 176.686 176.300 0.361 0.000 1.205 39 M CA -0.727 54.680 55.300 0.178 0.000 1.122 39 M CB 0.622 33.049 32.600 -0.289 0.000 1.571 39 M HN 0.407 nan 8.290 nan 0.000 0.464 40 H N 4.562 123.808 119.070 0.293 0.000 2.848 40 H HA 0.176 4.732 4.556 -0.000 0.000 0.317 40 H C -0.330 175.095 175.328 0.161 0.000 1.046 40 H CA 0.537 56.626 56.048 0.068 0.000 1.470 40 H CB 0.343 30.020 29.762 -0.142 0.000 1.483 40 H HN 0.627 nan 8.280 nan 0.000 0.548 41 F N 1.103 120.842 119.950 -0.352 0.000 2.831 41 F HA 0.439 4.965 4.527 -0.000 0.000 0.334 41 F C -0.460 175.191 175.800 -0.248 0.000 1.071 41 F CA -0.752 57.145 58.000 -0.171 0.000 1.172 41 F CB -0.010 38.943 39.000 -0.077 0.000 1.054 41 F HN 0.412 nan 8.300 nan 0.000 0.572 42 c N 0.644 118.582 118.600 -1.104 0.000 3.307 42 c HA 0.732 5.302 4.570 -0.000 0.000 0.333 42 c C 0.689 174.488 174.090 -0.485 0.000 1.291 42 c CA -0.698 55.269 56.329 -0.604 0.000 1.273 42 c CB 1.112 43.357 42.510 -0.441 0.000 1.580 42 c HN 0.694 nan 8.230 nan 0.000 0.481 43 G N 0.088 108.848 108.800 -0.066 0.000 2.537 43 G HA2 0.794 4.754 3.960 -0.000 0.000 0.297 43 G HA3 0.794 4.754 3.960 -0.000 0.000 0.297 43 G C -0.068 174.838 174.900 0.011 0.000 1.310 43 G CA 0.313 45.477 45.100 0.107 0.000 1.027 43 G HN 1.478 nan 8.290 nan 0.000 0.505 44 G N -1.754 107.091 108.800 0.076 0.000 2.489 44 G HA2 0.657 4.617 3.960 -0.000 0.000 0.305 44 G HA3 0.657 4.617 3.960 -0.000 0.000 0.305 44 G C -0.978 173.996 174.900 0.123 0.000 1.311 44 G CA 0.408 45.547 45.100 0.064 0.000 0.813 44 G HN 1.662 nan 8.290 nan 0.000 0.480 45 S N -1.351 114.427 115.700 0.130 0.000 2.533 45 S HA 0.610 5.079 4.470 -0.000 0.000 0.271 45 S C -1.439 173.261 174.600 0.167 0.000 1.143 45 S CA -0.663 57.648 58.200 0.185 0.000 0.891 45 S CB 1.874 65.149 63.200 0.125 0.000 1.105 45 S HN 1.438 nan 8.310 nan 0.000 0.468 46 L N 3.686 125.037 121.223 0.213 0.000 2.295 46 L HA 0.537 4.876 4.340 -0.000 0.000 0.288 46 L C 0.564 177.539 176.870 0.175 0.000 1.079 46 L CA -0.365 54.593 54.840 0.197 0.000 0.830 46 L CB 0.086 42.263 42.059 0.198 0.000 1.200 46 L HN 0.841 nan 8.230 nan 0.000 0.438 47 I N 1.332 122.013 120.570 0.185 0.000 3.968 47 I HA 0.321 4.490 4.170 -0.000 0.000 0.328 47 I C 0.143 176.413 176.117 0.254 0.000 1.290 47 I CA -0.049 61.344 61.300 0.156 0.000 1.163 47 I CB -0.083 37.990 38.000 0.122 0.000 1.024 47 I HN 0.559 nan 8.210 nan 0.000 0.413 48 H N 1.002 120.190 119.070 0.198 0.000 3.085 48 H HA 0.254 4.810 4.556 -0.000 0.000 0.356 48 H C -2.657 172.814 175.328 0.238 0.000 1.178 48 H CA -1.028 55.156 56.048 0.227 0.000 1.214 48 H CB 2.384 32.310 29.762 0.274 0.000 1.881 48 H HN -0.301 nan 8.280 nan 0.000 0.538 49 P HA -0.210 nan 4.420 nan 0.000 0.219 49 P C 0.752 178.150 177.300 0.162 0.000 1.151 49 P CA 1.780 64.865 63.100 -0.025 0.000 0.850 49 P CB 0.261 31.858 31.700 -0.171 0.000 0.784 50 Q N -3.308 116.774 119.800 0.470 0.000 2.159 50 Q HA 0.120 4.460 4.340 -0.000 0.000 0.217 50 Q C -0.975 174.925 176.000 -0.167 0.000 0.818 50 Q CA -0.252 55.643 55.803 0.154 0.000 1.008 50 Q CB 0.397 29.190 28.738 0.092 0.000 1.148 50 Q HN 0.148 nan 8.270 nan 0.000 0.491 51 W N -0.288 121.140 121.300 0.214 0.000 2.998 51 W HA 0.539 5.199 4.660 -0.000 0.000 0.335 51 W C -1.056 175.521 176.519 0.097 0.000 1.110 51 W CA -0.664 56.744 57.345 0.106 0.000 1.230 51 W CB 1.487 30.977 29.460 0.049 0.000 1.405 51 W HN -0.338 nan 8.180 nan 0.000 0.493 52 V N 4.425 124.501 119.914 0.271 0.000 2.448 52 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 52 V C -0.719 175.484 176.094 0.181 0.000 1.025 52 V CA -1.030 61.380 62.300 0.184 0.000 0.859 52 V CB 1.407 33.290 31.823 0.100 0.000 0.988 52 V HN 0.389 nan 8.190 nan 0.000 0.431 53 L N 4.988 126.301 121.223 0.151 0.000 2.292 53 L HA 0.812 5.152 4.340 -0.000 0.000 0.284 53 L C 0.092 177.009 176.870 0.079 0.000 1.065 53 L CA 1.191 56.107 54.840 0.127 0.000 0.806 53 L CB 1.568 43.694 42.059 0.111 0.000 1.175 53 L HN 0.858 nan 8.230 nan 0.000 0.431 54 T N 3.011 117.595 114.554 0.051 0.000 2.671 54 T HA 0.797 5.147 4.350 -0.000 0.000 0.300 54 T C -1.430 173.223 174.700 -0.079 0.000 1.238 54 T CA -0.092 61.999 62.100 -0.015 0.000 1.020 54 T CB 1.163 70.010 68.868 -0.035 0.000 1.503 54 T HN 0.845 nan 8.240 nan 0.000 0.497 55 A N 0.774 123.490 122.820 -0.173 0.000 2.301 55 A HA 0.720 5.040 4.320 -0.000 0.000 0.298 55 A C 1.470 178.781 177.584 -0.454 0.000 1.185 55 A CA 0.248 52.099 52.037 -0.310 0.000 0.830 55 A CB 0.329 19.082 19.000 -0.413 0.000 1.112 55 A HN 1.190 nan 8.150 nan 0.000 0.508 56 A N 1.818 124.286 122.820 -0.586 0.000 1.917 56 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 56 A C 1.851 178.941 177.584 -0.823 0.000 1.182 56 A CA 2.008 53.544 52.037 -0.835 0.000 0.633 56 A CB -1.157 16.964 19.000 -1.466 0.000 0.819 56 A HN 1.125 nan 8.150 nan 0.000 0.448 57 H N -1.827 116.825 119.070 -0.698 0.000 2.518 57 H HA -0.103 4.453 4.556 -0.000 0.000 0.289 57 H C 1.920 177.233 175.328 -0.026 0.000 1.051 57 H CA 1.372 57.343 56.048 -0.128 0.000 1.280 57 H CB -0.850 28.983 29.762 0.118 0.000 1.380 57 H HN 0.430 nan 8.280 nan 0.000 0.566 58 c N 1.474 119.831 118.600 -0.404 0.000 2.432 58 c HA 0.090 4.660 4.570 -0.000 0.000 0.282 58 c C 1.538 175.684 174.090 0.094 0.000 1.388 58 c CA 0.533 56.821 56.329 -0.068 0.000 1.777 58 c CB -0.710 41.737 42.510 -0.105 0.000 1.882 58 c HN 0.575 nan 8.230 nan 0.000 0.520 59 V N -2.664 117.243 119.914 -0.012 0.000 3.160 59 V HA 0.510 4.630 4.120 -0.000 0.000 0.310 59 V C -0.710 175.386 176.094 0.004 0.000 1.181 59 V CA -0.973 61.332 62.300 0.009 0.000 1.047 59 V CB 0.855 32.703 31.823 0.040 0.000 1.068 59 V HN 0.021 nan 8.190 nan 0.000 0.441 60 D N 0.656 121.059 120.400 0.005 0.000 3.434 60 D HA -0.109 4.531 4.640 -0.000 0.000 0.215 60 D C 0.886 177.204 176.300 0.029 0.000 1.157 60 D CA 0.557 54.565 54.000 0.013 0.000 0.785 60 D CB 0.470 41.276 40.800 0.009 0.000 1.164 60 D HN 0.555 nan 8.370 nan 0.000 0.580 61 L N 4.831 126.070 121.223 0.027 0.000 2.079 61 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 61 L C 2.645 179.546 176.870 0.052 0.000 1.081 61 L CA 1.967 56.828 54.840 0.033 0.000 0.752 61 L CB -1.009 41.057 42.059 0.011 0.000 0.896 61 L HN 0.623 nan 8.230 nan 0.000 0.433 62 A N -0.461 122.385 122.820 0.043 0.000 2.032 62 A HA -0.145 4.175 4.320 -0.000 0.000 0.221 62 A C 2.222 179.889 177.584 0.138 0.000 1.165 62 A CA 1.801 53.870 52.037 0.053 0.000 0.645 62 A CB -0.720 18.292 19.000 0.020 0.000 0.807 62 A HN 0.387 nan 8.150 nan 0.000 0.453 63 A N -1.876 121.038 122.820 0.157 0.000 2.379 63 A HA 0.546 4.866 4.320 -0.000 0.000 0.236 63 A C 0.295 178.150 177.584 0.453 0.000 1.272 63 A CA -0.073 52.126 52.037 0.270 0.000 0.886 63 A CB -0.256 18.808 19.000 0.105 0.000 0.962 63 A HN 0.615 nan 8.150 nan 0.000 0.504 64 L N -0.117 121.313 121.223 0.345 0.000 2.362 64 L HA 0.784 5.124 4.340 -0.000 0.000 0.271 64 L C -0.855 176.095 176.870 0.134 0.000 1.002 64 L CA -0.465 54.568 54.840 0.322 0.000 0.818 64 L CB 1.501 43.681 42.059 0.201 0.000 1.298 64 L HN 0.120 nan 8.230 nan 0.000 0.420 65 R N 3.059 123.614 120.500 0.091 0.000 2.740 65 R HA 0.730 5.070 4.340 -0.000 0.000 0.273 65 R C -1.721 174.539 176.300 -0.066 0.000 0.998 65 R CA -0.793 55.221 56.100 -0.144 0.000 0.900 65 R CB 2.138 32.129 30.300 -0.516 0.000 1.223 65 R HN 0.473 nan 8.270 nan 0.000 0.466 66 V N 1.869 121.723 119.914 -0.100 0.000 2.555 66 V HA 0.361 4.481 4.120 -0.000 0.000 0.302 66 V C -0.411 175.638 176.094 -0.075 0.000 1.038 66 V CA -0.815 61.443 62.300 -0.070 0.000 0.887 66 V CB 1.811 33.607 31.823 -0.045 0.000 0.991 66 V HN 0.590 nan 8.190 nan 0.000 0.434 67 Q N 3.977 123.741 119.800 -0.060 0.000 2.333 67 Q HA 0.627 4.966 4.340 -0.000 0.000 0.268 67 Q C -1.094 174.907 176.000 0.003 0.000 1.007 67 Q CA -0.284 55.486 55.803 -0.055 0.000 0.810 67 Q CB 1.510 30.183 28.738 -0.109 0.000 1.264 67 Q HN 0.695 nan 8.270 nan 0.000 0.452 68 L N 1.888 123.127 121.223 0.027 0.000 2.482 68 L HA 0.450 4.790 4.340 -0.000 0.000 0.242 68 L C 0.804 177.740 176.870 0.110 0.000 1.210 68 L CA -1.108 53.775 54.840 0.071 0.000 0.819 68 L CB 0.223 42.321 42.059 0.064 0.000 1.203 68 L HN 0.602 nan 8.230 nan 0.000 0.495 69 R N 2.112 122.675 120.500 0.106 0.000 2.912 69 R HA -0.104 4.236 4.340 -0.000 0.000 0.308 69 R C -0.630 175.775 176.300 0.176 0.000 0.787 69 R CA 0.865 57.029 56.100 0.105 0.000 1.117 69 R CB -0.642 29.607 30.300 -0.086 0.000 0.893 69 R HN 0.548 nan 8.270 nan 0.000 0.401 70 E N 2.620 122.982 120.200 0.270 0.000 2.224 70 E HA 0.016 4.365 4.350 -0.000 0.000 0.265 70 E C 0.070 176.861 176.600 0.318 0.000 0.878 70 E CA -0.483 56.061 56.400 0.240 0.000 0.759 70 E CB 1.797 31.557 29.700 0.100 0.000 1.164 70 E HN 0.398 nan 8.360 nan 0.000 0.414 71 Q N 1.783 121.704 119.800 0.203 0.000 2.046 71 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 71 Q C -0.350 175.633 176.000 -0.029 0.000 0.975 71 Q CA 1.842 57.669 55.803 0.040 0.000 0.836 71 Q CB 0.110 28.816 28.738 -0.054 0.000 0.896 71 Q HN 0.486 nan 8.270 nan 0.000 0.428 72 H N -0.757 118.447 119.070 0.224 0.000 2.539 72 H HA 0.385 4.941 4.556 -0.000 0.000 0.332 72 H C -0.849 174.634 175.328 0.258 0.000 1.031 72 H CA -0.732 55.461 56.048 0.241 0.000 1.206 72 H CB 1.098 30.859 29.762 -0.001 0.000 1.446 72 H HN 0.106 nan 8.280 nan 0.000 0.496 73 L N 3.442 124.754 121.223 0.150 0.000 2.506 73 L HA -0.184 4.156 4.340 -0.000 0.000 0.281 73 L C 0.355 177.170 176.870 -0.092 0.000 1.228 73 L CA 0.548 55.120 54.840 -0.446 0.000 0.850 73 L CB 0.031 41.388 42.059 -1.171 0.000 1.110 73 L HN 0.927 nan 8.230 nan 0.000 0.496 74 Y N -0.420 119.822 120.300 -0.096 0.000 4.543 74 Y HA -0.368 4.182 4.550 -0.000 0.000 0.303 74 Y C 0.486 176.246 175.900 -0.232 0.000 1.054 74 Y CA 0.779 58.775 58.100 -0.173 0.000 1.902 74 Y CB -2.397 35.875 38.460 -0.315 0.000 1.052 74 Y HN 0.425 nan 8.280 nan 0.000 0.448 80 D N 1.830 122.254 120.400 0.041 0.000 2.493 80 D HA 0.047 4.686 4.640 -0.000 0.000 0.240 80 D C 0.251 176.549 176.300 -0.003 0.000 1.142 80 D CA 0.971 54.980 54.000 0.014 0.000 0.872 80 D CB 0.586 41.410 40.800 0.041 0.000 1.173 80 D HN 0.074 nan 8.370 nan 0.000 0.467 81 Q N 2.022 121.807 119.800 -0.026 0.000 3.484 81 Q HA 0.224 4.564 4.340 -0.000 0.000 0.255 81 Q C -0.668 175.285 176.000 -0.078 0.000 0.909 81 Q CA -0.381 55.398 55.803 -0.039 0.000 0.774 81 Q CB 0.757 29.486 28.738 -0.016 0.000 1.431 81 Q HN 0.344 nan 8.270 nan 0.000 0.423 82 L N 2.118 123.261 121.223 -0.133 0.000 2.499 82 L HA 0.190 4.530 4.340 -0.000 0.000 0.273 82 L C -0.178 176.578 176.870 -0.191 0.000 1.195 82 L CA 0.359 55.070 54.840 -0.215 0.000 0.882 82 L CB 0.054 41.866 42.059 -0.411 0.000 1.133 82 L HN 0.311 nan 8.230 nan 0.000 0.483 83 L N 5.529 126.650 121.223 -0.169 0.000 2.333 83 L HA 0.517 4.857 4.340 -0.000 0.000 0.280 83 L C -2.071 174.708 176.870 -0.152 0.000 1.004 83 L CA -2.050 52.711 54.840 -0.132 0.000 0.820 83 L CB 1.735 43.743 42.059 -0.085 0.000 1.247 83 L HN 0.408 nan 8.230 nan 0.000 0.416 84 P HA 0.124 nan 4.420 nan 0.000 0.272 84 P C -0.795 176.443 177.300 -0.104 0.000 1.230 84 P CA -0.247 62.775 63.100 -0.129 0.000 0.788 84 P CB 1.700 33.335 31.700 -0.107 0.000 0.949 85 V N 1.468 121.331 119.914 -0.085 0.000 2.581 85 V HA 0.181 4.301 4.120 -0.000 0.000 0.303 85 V C 1.546 177.588 176.094 -0.086 0.000 1.041 85 V CA 0.096 62.343 62.300 -0.088 0.000 0.907 85 V CB 1.414 33.204 31.823 -0.054 0.000 0.994 85 V HN 0.760 nan 8.190 nan 0.000 0.442 86 S N 3.756 119.382 115.700 -0.122 0.000 2.483 86 S HA 0.335 4.805 4.470 -0.000 0.000 0.221 86 S C 0.695 175.242 174.600 -0.088 0.000 1.030 86 S CA -0.167 57.971 58.200 -0.103 0.000 0.925 86 S CB 0.339 63.464 63.200 -0.125 0.000 0.795 86 S HN 0.651 nan 8.310 nan 0.000 0.511 87 R N -0.137 120.292 120.500 -0.118 0.000 2.626 87 R HA 0.585 4.925 4.340 -0.000 0.000 0.274 87 R C -1.815 174.455 176.300 -0.050 0.000 1.031 87 R CA -0.492 55.564 56.100 -0.073 0.000 0.898 87 R CB 1.936 32.193 30.300 -0.072 0.000 1.222 87 R HN 0.224 nan 8.270 nan 0.000 0.455 88 I N 4.363 124.928 120.570 -0.008 0.000 2.411 88 I HA 0.370 4.540 4.170 -0.000 0.000 0.284 88 I C -0.428 175.704 176.117 0.025 0.000 1.012 88 I CA -0.473 60.837 61.300 0.017 0.000 1.119 88 I CB 1.522 39.538 38.000 0.026 0.000 1.261 88 I HN 0.404 nan 8.210 nan 0.000 0.448 89 I N 7.317 127.907 120.570 0.033 0.000 2.337 89 I HA 0.283 4.453 4.170 -0.000 0.000 0.285 89 I C -0.297 175.910 176.117 0.149 0.000 1.041 89 I CA -0.637 60.672 61.300 0.014 0.000 1.199 89 I CB 1.340 39.194 38.000 -0.242 0.000 1.370 89 I HN 0.183 nan 8.210 nan 0.000 0.470 90 V N 5.508 125.493 119.914 0.118 0.000 2.439 90 V HA 0.126 4.246 4.120 -0.000 0.000 0.282 90 V C 0.287 176.425 176.094 0.073 0.000 1.039 90 V CA -0.610 61.732 62.300 0.070 0.000 0.913 90 V CB 1.192 33.042 31.823 0.044 0.000 0.983 90 V HN 0.628 nan 8.190 nan 0.000 0.460 91 H N 8.238 127.122 119.070 -0.309 0.000 3.070 91 H HA 0.046 4.602 4.556 -0.000 0.000 0.313 91 H C -1.223 174.009 175.328 -0.161 0.000 0.997 91 H CA -0.869 54.828 56.048 -0.585 0.000 1.438 91 H CB 1.159 30.258 29.762 -1.104 0.000 1.455 91 H HN 0.451 nan 8.280 nan 0.000 0.575 92 P HA -0.169 nan 4.420 nan 0.000 0.225 92 P C 0.242 177.679 177.300 0.230 0.000 1.148 92 P CA 1.228 64.426 63.100 0.164 0.000 0.779 92 P CB 0.327 32.089 31.700 0.103 0.000 0.780 93 Q N -1.530 118.497 119.800 0.379 0.000 2.360 93 Q HA 0.093 4.433 4.340 -0.000 0.000 0.202 93 Q C 0.420 176.476 176.000 0.093 0.000 0.915 93 Q CA -0.283 55.626 55.803 0.175 0.000 0.943 93 Q CB -0.112 28.707 28.738 0.134 0.000 1.064 93 Q HN 0.251 nan 8.270 nan 0.000 0.511 94 F N 0.078 120.015 119.950 -0.022 0.000 2.412 94 F HA 0.100 4.627 4.527 -0.000 0.000 0.348 94 F C 0.323 176.168 175.800 0.074 0.000 1.102 94 F CA -0.184 57.788 58.000 -0.046 0.000 1.196 94 F CB 0.579 39.515 39.000 -0.106 0.000 1.144 94 F HN -0.080 nan 8.300 nan 0.000 0.541 95 Y N 2.635 122.178 120.300 -1.262 0.000 2.713 95 Y HA 0.205 4.755 4.550 -0.000 0.000 0.265 95 Y C -0.213 174.907 175.900 -1.300 0.000 1.177 95 Y CA 0.864 58.346 58.100 -1.031 0.000 1.144 95 Y CB 0.242 38.425 38.460 -0.461 0.000 1.360 95 Y HN 0.634 nan 8.280 nan 0.000 0.491 96 T N -1.968 111.878 114.554 -1.180 0.000 2.889 96 T HA 0.621 4.971 4.350 -0.000 0.000 0.315 96 T C 0.738 175.251 174.700 -0.312 0.000 1.291 96 T CA -0.294 61.381 62.100 -0.709 0.000 1.028 96 T CB 1.368 69.953 68.868 -0.471 0.000 1.235 96 T HN 0.227 nan 8.240 nan 0.000 0.491 97 A N 1.038 123.778 122.820 -0.133 0.000 1.940 97 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 97 A C 2.132 179.336 177.584 -0.633 0.000 1.176 97 A CA 1.909 53.844 52.037 -0.170 0.000 0.631 97 A CB -0.999 17.859 19.000 -0.235 0.000 0.814 97 A HN 0.822 nan 8.150 nan 0.000 0.446 98 Q N -0.296 118.982 119.800 -0.870 0.000 2.079 98 Q HA 0.038 4.378 4.340 -0.000 0.000 0.200 98 Q C 1.911 177.648 176.000 -0.439 0.000 0.974 98 Q CA 1.367 56.568 55.803 -1.005 0.000 0.840 98 Q CB -0.382 27.848 28.738 -0.846 0.000 0.898 98 Q HN 0.746 nan 8.270 nan 0.000 0.430 99 I N -0.815 119.574 120.570 -0.302 0.000 2.252 99 I HA -0.086 4.084 4.170 -0.000 0.000 0.245 99 I C 1.114 177.169 176.117 -0.104 0.000 1.102 99 I CA 1.083 62.283 61.300 -0.166 0.000 1.385 99 I CB -0.135 37.781 38.000 -0.140 0.000 1.064 99 I HN 0.333 nan 8.210 nan 0.000 0.414 100 G N -1.300 107.451 108.800 -0.082 0.000 2.334 100 G HA2 0.285 4.245 3.960 -0.000 0.000 0.315 100 G HA3 0.285 4.245 3.960 -0.000 0.000 0.315 100 G C -0.051 174.852 174.900 0.005 0.000 1.284 100 G CA -0.402 44.688 45.100 -0.017 0.000 0.985 100 G HN 0.832 nan 8.290 nan 0.000 0.504 101 A N -0.971 121.795 122.820 -0.091 0.000 2.687 101 A HA -0.022 4.298 4.320 -0.000 0.000 0.299 101 A C 0.440 177.834 177.584 -0.317 0.000 1.497 101 A CA 1.981 53.756 52.037 -0.437 0.000 0.751 101 A CB -1.495 17.178 19.000 -0.545 0.000 1.048 101 A HN 2.172 nan 8.150 nan 0.000 0.464 102 D N 0.103 120.398 120.400 -0.175 0.000 2.563 102 D HA 0.569 5.209 4.640 -0.000 0.000 0.222 102 D C -0.199 175.911 176.300 -0.317 0.000 1.145 102 D CA 0.369 54.250 54.000 -0.197 0.000 1.001 102 D CB -0.228 40.620 40.800 0.079 0.000 1.049 102 D HN 0.727 nan 8.370 nan 0.000 0.515 103 I N 0.911 121.202 120.570 -0.465 0.000 2.841 103 I HA 0.701 4.870 4.170 -0.000 0.000 0.298 103 I C -1.860 174.083 176.117 -0.289 0.000 1.304 103 I CA -0.546 60.556 61.300 -0.329 0.000 1.019 103 I CB 1.712 39.504 38.000 -0.347 0.000 1.282 103 I HN 0.282 nan 8.210 nan 0.000 0.432 104 A N 6.675 129.458 122.820 -0.061 0.000 2.583 104 A HA 0.882 5.202 4.320 -0.000 0.000 0.289 104 A C -2.171 175.552 177.584 0.232 0.000 1.151 104 A CA -0.641 51.450 52.037 0.091 0.000 0.695 104 A CB 1.899 20.871 19.000 -0.045 0.000 1.290 104 A HN 0.628 nan 8.150 nan 0.000 0.419 105 L N 0.392 121.763 121.223 0.245 0.000 2.408 105 L HA 0.571 4.911 4.340 -0.000 0.000 0.268 105 L C -1.293 175.685 176.870 0.180 0.000 0.986 105 L CA -0.427 54.546 54.840 0.223 0.000 0.820 105 L CB 1.927 44.084 42.059 0.162 0.000 1.303 105 L HN 0.581 nan 8.230 nan 0.000 0.411 106 L N 2.846 124.171 121.223 0.170 0.000 2.319 106 L HA 0.458 4.798 4.340 -0.000 0.000 0.281 106 L C -0.295 176.505 176.870 -0.117 0.000 1.005 106 L CA -0.377 54.484 54.840 0.034 0.000 0.828 106 L CB 2.085 44.156 42.059 0.020 0.000 1.227 106 L HN 0.611 nan 8.230 nan 0.000 0.415 107 E N 4.548 124.516 120.200 -0.386 0.000 2.146 107 E HA 0.435 4.785 4.350 -0.000 0.000 0.282 107 E C -0.876 175.431 176.600 -0.488 0.000 0.989 107 E CA -0.637 55.221 56.400 -0.903 0.000 0.799 107 E CB 1.041 29.952 29.700 -1.314 0.000 1.088 107 E HN 0.477 nan 8.360 nan 0.000 0.397 108 L N 3.496 124.471 121.223 -0.414 0.000 2.453 108 L HA 0.204 4.544 4.340 -0.000 0.000 0.261 108 L C 1.406 178.145 176.870 -0.217 0.000 1.179 108 L CA -0.219 54.483 54.840 -0.230 0.000 0.813 108 L CB 0.565 42.537 42.059 -0.146 0.000 1.110 108 L HN 0.716 nan 8.230 nan 0.000 0.466 109 E N -0.059 120.055 120.200 -0.143 0.000 2.274 109 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 109 E C -0.197 176.353 176.600 -0.083 0.000 0.996 109 E CA 0.782 57.116 56.400 -0.110 0.000 0.840 109 E CB 0.495 30.145 29.700 -0.082 0.000 0.772 109 E HN 0.452 nan 8.360 nan 0.000 0.491 110 E N 0.445 120.600 120.200 -0.074 0.000 2.314 110 E HA 0.261 4.611 4.350 -0.000 0.000 0.272 110 E C -2.567 174.016 176.600 -0.027 0.000 0.884 110 E CA -2.194 54.182 56.400 -0.041 0.000 0.753 110 E CB 1.791 31.473 29.700 -0.030 0.000 1.213 110 E HN 0.015 nan 8.360 nan 0.000 0.432 111 P HA 0.073 nan 4.420 nan 0.000 0.272 111 P C -0.008 177.304 177.300 0.020 0.000 1.230 111 P CA -0.377 62.740 63.100 0.028 0.000 0.788 111 P CB 0.750 32.481 31.700 0.051 0.000 0.949 112 V N -0.678 119.253 119.914 0.030 0.000 2.532 112 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 112 V C 0.192 176.307 176.094 0.036 0.000 1.041 112 V CA -0.942 61.377 62.300 0.032 0.000 0.926 112 V CB 1.079 32.929 31.823 0.045 0.000 0.992 112 V HN 0.227 nan 8.190 nan 0.000 0.457 113 K N 5.047 125.468 120.400 0.035 0.000 2.228 113 K HA 0.270 4.590 4.320 -0.000 0.000 0.284 113 K C 0.354 176.986 176.600 0.053 0.000 1.088 113 K CA 0.008 56.317 56.287 0.035 0.000 0.941 113 K CB 0.456 32.973 32.500 0.028 0.000 1.158 113 K HN 0.986 nan 8.250 nan 0.000 0.438 114 V N 0.480 120.430 119.914 0.061 0.000 3.672 114 V HA 0.216 4.336 4.120 -0.000 0.000 0.301 114 V C 0.552 176.698 176.094 0.086 0.000 1.123 114 V CA -0.167 62.191 62.300 0.096 0.000 1.210 114 V CB 0.303 32.184 31.823 0.097 0.000 1.089 114 V HN 0.922 nan 8.190 nan 0.000 0.491 115 S N -1.224 114.548 115.700 0.119 0.000 2.688 115 S HA 0.315 4.785 4.470 -0.000 0.000 0.266 115 S C 0.628 175.317 174.600 0.147 0.000 1.061 115 S CA -0.016 58.241 58.200 0.095 0.000 0.844 115 S CB 0.545 63.806 63.200 0.102 0.000 1.103 115 S HN 2.262 nan 8.310 nan 0.000 0.471 116 S N 0.398 116.159 115.700 0.102 0.000 2.383 116 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 116 S C 1.581 176.304 174.600 0.204 0.000 1.030 116 S CA 2.054 60.326 58.200 0.119 0.000 1.002 116 S CB -1.094 62.145 63.200 0.065 0.000 0.829 116 S HN 0.920 nan 8.310 nan 0.000 0.467 117 H N 1.633 120.748 119.070 0.074 0.000 2.403 117 H HA 0.255 4.810 4.556 -0.000 0.000 0.298 117 H C 0.544 175.878 175.328 0.010 0.000 1.059 117 H CA 1.442 57.499 56.048 0.016 0.000 1.363 117 H CB 0.233 29.994 29.762 -0.001 0.000 1.410 117 H HN 0.420 nan 8.280 nan 0.000 0.528 118 V N 0.600 120.586 119.914 0.121 0.000 2.447 118 V HA 0.445 4.565 4.120 -0.000 0.000 0.292 118 V C -1.033 175.161 176.094 0.167 0.000 1.021 118 V CA -0.659 61.670 62.300 0.047 0.000 0.850 118 V CB 1.413 33.289 31.823 0.088 0.000 1.005 118 V HN 0.531 nan 8.190 nan 0.000 0.426 119 H N 1.465 120.586 119.070 0.085 0.000 3.014 119 H HA 0.537 5.093 4.556 -0.000 0.000 0.337 119 H C -0.121 175.354 175.328 0.245 0.000 1.320 119 H CA -0.024 56.106 56.048 0.135 0.000 1.128 119 H CB 1.384 31.214 29.762 0.113 0.000 1.862 119 H HN 0.825 nan 8.280 nan 0.000 0.536 120 T N -0.667 114.074 114.554 0.311 0.000 2.856 120 T HA 0.219 4.569 4.350 -0.000 0.000 0.329 120 T C 0.466 175.313 174.700 0.244 0.000 1.094 120 T CA -0.137 62.111 62.100 0.248 0.000 1.112 120 T CB 0.705 69.683 68.868 0.184 0.000 1.009 120 T HN 0.479 nan 8.240 nan 0.000 0.550 121 V N 1.455 121.355 119.914 -0.024 0.000 2.975 121 V HA 0.634 4.753 4.120 -0.000 0.000 0.318 121 V C 0.143 176.110 176.094 -0.212 0.000 1.077 121 V CA -0.631 61.356 62.300 -0.522 0.000 1.000 121 V CB 2.208 33.149 31.823 -1.470 0.000 1.066 121 V HN 1.234 nan 8.190 nan 0.000 0.452 122 T N 5.792 120.238 114.554 -0.179 0.000 2.829 122 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 122 T C -0.293 174.407 174.700 0.000 0.000 0.990 122 T CA -0.257 61.832 62.100 -0.018 0.000 1.028 122 T CB 1.041 69.941 68.868 0.054 0.000 0.951 122 T HN 0.532 nan 8.240 nan 0.000 0.460 123 L N 5.206 126.461 121.223 0.054 0.000 2.397 123 L HA 0.365 4.705 4.340 -0.000 0.000 0.271 123 L C -1.615 175.328 176.870 0.122 0.000 1.148 123 L CA -1.897 52.994 54.840 0.085 0.000 0.825 123 L CB 0.343 42.458 42.059 0.094 0.000 1.117 123 L HN 0.385 nan 8.230 nan 0.000 0.456 124 P HA 0.263 nan 4.420 nan 0.000 0.276 124 P C -2.703 174.658 177.300 0.102 0.000 1.244 124 P CA -1.647 61.545 63.100 0.153 0.000 0.801 124 P CB 0.276 32.138 31.700 0.270 0.000 1.006 125 P HA 0.104 nan 4.420 nan 0.000 0.278 125 P C 0.569 177.877 177.300 0.014 0.000 1.238 125 P CA -0.237 62.884 63.100 0.035 0.000 0.794 125 P CB 0.592 32.292 31.700 0.000 0.000 0.955 126 A N 2.602 125.439 122.820 0.029 0.000 2.194 126 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 126 A C 2.123 179.691 177.584 -0.027 0.000 1.162 126 A CA 1.851 53.894 52.037 0.010 0.000 0.674 126 A CB -1.238 17.768 19.000 0.011 0.000 0.789 126 A HN 0.583 nan 8.150 nan 0.000 0.470 127 S N -0.830 114.844 115.700 -0.045 0.000 2.371 127 S HA 0.035 4.505 4.470 -0.000 0.000 0.221 127 S C 0.876 175.406 174.600 -0.116 0.000 1.036 127 S CA 0.251 58.410 58.200 -0.067 0.000 0.965 127 S CB -0.179 62.984 63.200 -0.062 0.000 0.845 127 S HN 0.674 nan 8.310 nan 0.000 0.475 128 E N 1.655 121.752 120.200 -0.172 0.000 2.696 128 E HA -0.085 4.265 4.350 -0.000 0.000 0.270 128 E C 0.962 177.324 176.600 -0.397 0.000 0.958 128 E CA 0.989 57.173 56.400 -0.360 0.000 0.964 128 E CB 0.477 29.883 29.700 -0.490 0.000 0.948 128 E HN 0.436 nan 8.360 nan 0.000 0.472 129 T N 0.612 114.881 114.554 -0.476 0.000 2.992 129 T HA 0.171 4.521 4.350 -0.000 0.000 0.255 129 T C -0.057 174.574 174.700 -0.116 0.000 0.938 129 T CA 0.003 61.961 62.100 -0.238 0.000 0.895 129 T CB -0.233 68.579 68.868 -0.094 0.000 1.221 129 T HN 0.400 nan 8.240 nan 0.000 0.512 130 F N 2.650 122.605 119.950 0.008 0.000 2.184 130 F HA -0.061 4.466 4.527 -0.000 0.000 0.319 130 F C -2.106 173.694 175.800 0.001 0.000 1.088 130 F CA -0.873 57.128 58.000 0.002 0.000 1.118 130 F CB -1.896 37.104 39.000 0.000 0.000 1.600 130 F HN 0.197 nan 8.300 nan 0.000 0.769 131 P HA 0.150 nan 4.420 nan 0.000 0.269 131 P C -2.504 174.841 177.300 0.076 0.000 1.215 131 P CA -1.106 62.040 63.100 0.076 0.000 0.780 131 P CB 0.489 32.215 31.700 0.045 0.000 0.898 132 P HA 0.137 nan 4.420 nan 0.000 0.267 132 P C 0.750 178.065 177.300 0.025 0.000 1.205 132 P CA 1.160 64.284 63.100 0.039 0.000 0.765 132 P CB -0.074 31.648 31.700 0.036 0.000 0.828 133 G N 2.497 111.303 108.800 0.011 0.000 2.203 133 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.231 133 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.231 133 G C -0.105 174.797 174.900 0.004 0.000 1.058 133 G CA -0.623 44.477 45.100 0.000 0.000 0.781 133 G HN 0.469 nan 8.290 nan 0.000 0.496 134 M N 1.348 120.954 119.600 0.010 0.000 2.268 134 M HA 0.402 4.882 4.480 -0.000 0.000 0.344 134 M C -2.185 174.111 176.300 -0.006 0.000 1.106 134 M CA -2.407 52.908 55.300 0.025 0.000 1.010 134 M CB 1.534 34.178 32.600 0.075 0.000 1.649 134 M HN 0.069 nan 8.290 nan 0.000 0.443 135 P HA 0.198 nan 4.420 nan 0.000 0.270 135 P C -1.124 176.186 177.300 0.015 0.000 1.242 135 P CA -0.138 62.948 63.100 -0.024 0.000 0.768 135 P CB 0.161 31.882 31.700 0.034 0.000 0.820 136 c N 3.875 122.421 118.600 -0.090 0.000 2.889 136 c HA 0.619 5.189 4.570 -0.000 0.000 0.307 136 c C -0.714 173.292 174.090 -0.140 0.000 1.251 136 c CA -0.416 55.922 56.329 0.014 0.000 1.593 136 c CB 1.378 43.828 42.510 -0.100 0.000 2.104 136 c HN 0.572 nan 8.230 nan 0.000 0.476 137 W N 0.499 121.826 121.300 0.045 0.000 2.702 137 W HA 0.701 5.361 4.660 -0.000 0.000 0.331 137 W C -0.375 175.973 176.519 -0.285 0.000 1.049 137 W CA -0.597 56.683 57.345 -0.110 0.000 1.230 137 W CB 1.323 30.695 29.460 -0.147 0.000 1.408 137 W HN 0.465 nan 8.180 nan 0.000 0.492 138 V N 3.528 123.390 119.914 -0.086 0.000 2.628 138 V HA 0.855 4.975 4.120 -0.000 0.000 0.306 138 V C -0.446 175.501 176.094 -0.245 0.000 1.045 138 V CA -0.447 61.770 62.300 -0.139 0.000 0.905 138 V CB 1.826 33.642 31.823 -0.012 0.000 0.997 138 V HN 0.614 nan 8.190 nan 0.000 0.436 139 T N 2.386 116.741 114.554 -0.331 0.000 2.906 139 T HA 0.994 5.344 4.350 -0.000 0.000 0.295 139 T C -0.191 174.298 174.700 -0.352 0.000 1.075 139 T CA -0.174 61.657 62.100 -0.447 0.000 1.005 139 T CB 1.743 70.122 68.868 -0.815 0.000 1.136 139 T HN 1.798 nan 8.240 nan 0.000 0.498 140 G N -0.413 108.115 108.800 -0.454 0.000 2.324 140 G HA2 0.352 4.312 3.960 -0.000 0.000 0.293 140 G HA3 0.352 4.312 3.960 -0.000 0.000 0.293 140 G C -1.369 173.243 174.900 -0.480 0.000 1.297 140 G CA -0.780 44.056 45.100 -0.440 0.000 0.853 140 G HN 0.667 nan 8.290 nan 0.000 0.535 141 W N 1.154 122.401 121.300 -0.087 0.000 2.966 141 W HA 0.413 5.073 4.660 -0.000 0.000 0.406 141 W C 1.062 177.541 176.519 -0.067 0.000 1.027 141 W CA -0.133 57.122 57.345 -0.149 0.000 1.930 141 W CB 0.812 30.002 29.460 -0.449 0.000 1.144 141 W HN 0.815 nan 8.180 nan 0.000 0.626 142 G N 0.850 109.752 108.800 0.170 0.000 2.651 142 G HA2 0.064 4.024 3.960 -0.000 0.000 0.260 142 G HA3 0.064 4.024 3.960 -0.000 0.000 0.260 142 G C -0.320 174.667 174.900 0.144 0.000 1.216 142 G CA -0.334 44.870 45.100 0.174 0.000 0.913 142 G HN -0.173 nan 8.290 nan 0.000 0.535 143 D N -0.738 119.745 120.400 0.139 0.000 2.571 143 D HA 0.024 4.664 4.640 -0.000 0.000 0.231 143 D C 1.632 177.984 176.300 0.087 0.000 1.133 143 D CA 0.224 54.294 54.000 0.117 0.000 0.862 143 D CB 1.315 42.176 40.800 0.103 0.000 1.179 143 D HN 0.220 nan 8.370 nan 0.000 0.474 144 V N -1.151 118.812 119.914 0.081 0.000 3.630 144 V HA 0.174 4.294 4.120 -0.000 0.000 0.273 144 V C 0.424 176.544 176.094 0.045 0.000 1.248 144 V CA 0.292 62.627 62.300 0.058 0.000 1.170 144 V CB -0.357 31.500 31.823 0.057 0.000 0.899 144 V HN 0.423 nan 8.190 nan 0.000 0.457 145 D N -0.846 119.583 120.400 0.048 0.000 2.997 145 D HA 0.102 4.742 4.640 -0.000 0.000 0.276 145 D C -1.190 175.134 176.300 0.041 0.000 1.141 145 D CA -0.623 53.399 54.000 0.037 0.000 0.727 145 D CB 0.804 41.622 40.800 0.031 0.000 1.306 145 D HN 0.056 nan 8.370 nan 0.000 0.439 146 N N 2.566 121.285 118.700 0.032 0.000 2.236 146 N HA 0.006 4.746 4.740 -0.000 0.000 0.274 146 N C -0.146 175.388 175.510 0.040 0.000 1.339 146 N CA 0.945 54.015 53.050 0.033 0.000 0.845 146 N CB -0.019 38.482 38.487 0.023 0.000 1.091 146 N HN 0.363 nan 8.380 nan 0.000 0.489 150 R N 1.265 121.831 120.500 0.110 0.000 2.758 150 R HA 0.138 4.478 4.340 -0.000 0.000 0.263 150 R C 0.440 176.835 176.300 0.159 0.000 1.010 150 R CA -0.088 56.104 56.100 0.153 0.000 1.114 150 R CB 0.152 30.561 30.300 0.182 0.000 0.985 150 R HN 0.468 nan 8.270 nan 0.000 0.439 151 L N 3.845 125.197 121.223 0.216 0.000 2.682 151 L HA 0.297 4.637 4.340 -0.000 0.000 0.209 151 L C -1.079 175.926 176.870 0.224 0.000 1.195 151 L CA -0.872 54.097 54.840 0.216 0.000 0.869 151 L CB -0.322 41.912 42.059 0.292 0.000 1.599 151 L HN 0.666 nan 8.230 nan 0.000 0.518 152 P HA -0.257 nan 4.420 nan 0.000 0.244 152 P C -0.472 176.860 177.300 0.053 0.000 1.201 152 P CA 0.661 63.591 63.100 -0.283 0.000 0.772 152 P CB -0.964 30.441 31.700 -0.492 0.000 0.953 153 F N -3.227 116.871 119.950 0.247 0.000 2.905 153 F HA -0.133 4.394 4.527 -0.000 0.000 0.311 153 F C -1.613 174.393 175.800 0.343 0.000 1.005 153 F CA -0.670 57.499 58.000 0.282 0.000 1.029 153 F CB -2.752 36.407 39.000 0.265 0.000 1.151 153 F HN 0.202 nan 8.300 nan 0.000 0.805 154 P HA 0.275 nan 4.420 nan 0.000 0.274 154 P C -0.055 177.349 177.300 0.174 0.000 1.231 154 P CA -0.459 62.746 63.100 0.174 0.000 0.790 154 P CB 1.708 33.440 31.700 0.052 0.000 0.951 155 L N 3.058 124.291 121.223 0.016 0.000 2.410 155 L HA 0.208 4.548 4.340 -0.000 0.000 0.273 155 L C 0.301 177.001 176.870 -0.284 0.000 1.152 155 L CA 0.634 55.205 54.840 -0.449 0.000 0.855 155 L CB -0.259 41.516 42.059 -0.474 0.000 1.129 155 L HN 0.263 nan 8.230 nan 0.000 0.463 156 K N 4.362 124.570 120.400 -0.321 0.000 2.185 156 K HA 0.522 4.842 4.320 -0.000 0.000 0.240 156 K C -1.101 175.405 176.600 -0.158 0.000 0.983 156 K CA -0.740 55.458 56.287 -0.149 0.000 0.873 156 K CB 1.989 34.442 32.500 -0.077 0.000 1.118 156 K HN 0.780 nan 8.250 nan 0.000 0.441 157 Q N -0.847 118.945 119.800 -0.012 0.000 2.377 157 Q HA 0.683 5.023 4.340 -0.000 0.000 0.279 157 Q C -1.612 174.519 176.000 0.219 0.000 1.049 157 Q CA -1.020 54.821 55.803 0.064 0.000 0.825 157 Q CB 2.264 31.155 28.738 0.255 0.000 1.401 157 Q HN 0.281 nan 8.270 nan 0.000 0.404 158 V N 0.974 121.012 119.914 0.207 0.000 2.932 158 V HA 0.489 4.609 4.120 -0.000 0.000 0.307 158 V C -1.611 174.292 176.094 -0.319 0.000 1.147 158 V CA -0.733 61.585 62.300 0.029 0.000 0.951 158 V CB 2.322 34.123 31.823 -0.037 0.000 1.031 158 V HN 0.842 nan 8.190 nan 0.000 0.426 159 K N 4.779 124.706 120.400 -0.788 0.000 2.285 159 K HA 0.651 4.971 4.320 -0.000 0.000 0.286 159 K C -0.868 175.411 176.600 -0.536 0.000 1.072 159 K CA -0.366 55.210 56.287 -1.186 0.000 0.913 159 K CB 1.135 32.859 32.500 -1.293 0.000 1.067 159 K HN 0.770 nan 8.250 nan 0.000 0.479 160 V N 2.389 122.051 119.914 -0.419 0.000 2.604 160 V HA 0.640 4.760 4.120 -0.000 0.000 0.305 160 V C -2.627 173.344 176.094 -0.204 0.000 1.043 160 V CA -2.516 59.642 62.300 -0.236 0.000 0.888 160 V CB 1.396 33.125 31.823 -0.156 0.000 0.995 160 V HN 0.710 nan 8.190 nan 0.000 0.429 161 P HA 0.398 nan 4.420 nan 0.000 0.286 161 P C -0.228 177.023 177.300 -0.082 0.000 1.269 161 P CA -0.339 62.700 63.100 -0.102 0.000 0.787 161 P CB 1.423 33.078 31.700 -0.075 0.000 0.920 162 I N 3.836 124.362 120.570 -0.073 0.000 2.993 162 I HA 0.136 4.306 4.170 -0.000 0.000 0.286 162 I C 1.098 177.203 176.117 -0.019 0.000 1.215 162 I CA 0.666 61.933 61.300 -0.056 0.000 1.393 162 I CB -0.340 37.647 38.000 -0.021 0.000 1.371 162 I HN 0.364 nan 8.210 nan 0.000 0.602 163 M N 3.174 122.772 119.600 -0.003 0.000 2.433 163 M HA 0.262 4.742 4.480 -0.000 0.000 0.290 163 M C -0.192 176.126 176.300 0.030 0.000 1.173 163 M CA -0.714 54.593 55.300 0.011 0.000 0.905 163 M CB 2.234 34.839 32.600 0.009 0.000 1.692 163 M HN 0.495 nan 8.290 nan 0.000 0.462 164 E N 1.615 121.837 120.200 0.038 0.000 2.465 164 E HA -0.082 4.268 4.350 -0.000 0.000 0.260 164 E C 0.583 177.223 176.600 0.066 0.000 0.980 164 E CA 0.343 56.779 56.400 0.059 0.000 0.927 164 E CB 0.692 30.432 29.700 0.067 0.000 0.934 164 E HN 0.625 nan 8.360 nan 0.000 0.459 165 N N 2.466 121.215 118.700 0.082 0.000 2.060 165 N HA -0.290 4.450 4.740 -0.000 0.000 0.195 165 N C 1.554 177.132 175.510 0.113 0.000 1.028 165 N CA 1.978 55.079 53.050 0.086 0.000 0.861 165 N CB -0.210 38.333 38.487 0.093 0.000 1.029 165 N HN 0.610 nan 8.380 nan 0.000 0.428 166 H N -0.184 118.908 119.070 0.037 0.000 2.387 166 H HA 0.038 4.594 4.556 -0.000 0.000 0.299 166 H C 1.793 177.148 175.328 0.044 0.000 1.090 166 H CA 1.259 57.330 56.048 0.039 0.000 1.332 166 H CB -0.230 29.552 29.762 0.034 0.000 1.386 166 H HN 0.203 nan 8.280 nan 0.000 0.516 167 I N -0.337 120.182 120.570 -0.085 0.000 2.286 167 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 167 I C 2.480 178.559 176.117 -0.063 0.000 1.115 167 I CA 0.821 62.044 61.300 -0.129 0.000 1.392 167 I CB -1.295 36.681 38.000 -0.039 0.000 1.065 167 I HN 0.420 nan 8.210 nan 0.000 0.418 168 c N 0.345 118.948 118.600 0.004 0.000 2.457 168 c HA -0.134 4.436 4.570 -0.000 0.000 0.278 168 c C 2.597 176.768 174.090 0.134 0.000 1.309 168 c CA 0.733 57.109 56.329 0.079 0.000 1.735 168 c CB -0.770 41.773 42.510 0.056 0.000 1.992 168 c HN 0.512 nan 8.230 nan 0.000 0.493 169 D N 1.021 121.453 120.400 0.054 0.000 2.104 169 D HA -0.117 4.523 4.640 -0.000 0.000 0.194 169 D C 2.173 178.521 176.300 0.080 0.000 0.994 169 D CA 1.807 55.856 54.000 0.080 0.000 0.830 169 D CB -0.150 40.711 40.800 0.101 0.000 0.959 169 D HN 0.379 nan 8.370 nan 0.000 0.452 170 A N 0.443 123.229 122.820 -0.056 0.000 1.908 170 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 170 A C 2.154 179.731 177.584 -0.012 0.000 1.181 170 A CA 1.665 53.648 52.037 -0.090 0.000 0.627 170 A CB -0.517 18.323 19.000 -0.267 0.000 0.818 170 A HN 0.203 nan 8.150 nan 0.000 0.445 171 K N -1.703 118.702 120.400 0.007 0.000 2.026 171 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 171 K C 1.877 178.461 176.600 -0.028 0.000 1.048 171 K CA 1.731 58.009 56.287 -0.016 0.000 0.929 171 K CB -0.384 32.101 32.500 -0.026 0.000 0.713 171 K HN 0.584 nan 8.250 nan 0.000 0.439 172 Y N 1.289 121.574 120.300 -0.026 0.000 2.118 172 Y HA -0.174 4.376 4.550 -0.000 0.000 0.260 172 Y C 0.965 176.876 175.900 0.018 0.000 1.087 172 Y CA 0.828 58.929 58.100 0.002 0.000 1.075 172 Y CB -0.499 37.975 38.460 0.025 0.000 0.995 172 Y HN -0.286 nan 8.280 nan 0.000 0.475 173 V N 1.373 121.318 119.914 0.051 0.000 3.910 173 V HA -0.297 3.823 4.120 -0.000 0.000 0.510 173 V C 0.028 176.157 176.094 0.059 0.000 0.682 173 V CA 0.224 62.552 62.300 0.046 0.000 2.016 173 V CB -0.799 31.047 31.823 0.039 0.000 2.410 173 V HN 0.356 nan 8.190 nan 0.000 0.511 174 R N 4.282 124.815 120.500 0.054 0.000 2.480 174 R HA 0.263 4.603 4.340 -0.000 0.000 0.303 174 R C 0.933 177.271 176.300 0.064 0.000 0.985 174 R CA 0.705 56.843 56.100 0.063 0.000 1.051 174 R CB 0.185 30.515 30.300 0.049 0.000 0.935 174 R HN 0.669 nan 8.270 nan 0.000 0.410 175 I N 2.536 123.157 120.570 0.084 0.000 3.136 175 I HA 0.041 4.211 4.170 -0.000 0.000 0.262 175 I C -0.089 176.101 176.117 0.122 0.000 1.132 175 I CA 0.143 61.506 61.300 0.105 0.000 1.450 175 I CB 0.404 38.492 38.000 0.147 0.000 1.315 175 I HN 0.205 nan 8.210 nan 0.000 0.460 176 V N 4.058 124.004 119.914 0.053 0.000 2.368 176 V HA 0.250 4.370 4.120 -0.000 0.000 0.266 176 V C 0.256 176.386 176.094 0.059 0.000 1.045 176 V CA -0.397 61.915 62.300 0.021 0.000 0.899 176 V CB 0.376 32.145 31.823 -0.090 0.000 1.006 176 V HN 0.226 nan 8.190 nan 0.000 0.470 177 R N 2.634 123.180 120.500 0.076 0.000 2.546 177 R HA 0.289 4.629 4.340 -0.000 0.000 0.266 177 R C 0.573 176.884 176.300 0.019 0.000 1.086 177 R CA -0.845 55.279 56.100 0.041 0.000 1.160 177 R CB 0.772 31.084 30.300 0.020 0.000 1.138 177 R HN 0.558 nan 8.270 nan 0.000 0.567 178 D N 1.308 121.714 120.400 0.010 0.000 2.265 178 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 178 D C 0.742 177.000 176.300 -0.070 0.000 0.977 178 D CA 1.352 55.370 54.000 0.029 0.000 0.871 178 D CB -0.016 40.844 40.800 0.101 0.000 0.925 178 D HN 0.534 nan 8.370 nan 0.000 0.485 179 D N -0.671 119.526 120.400 -0.339 0.000 2.325 179 D HA -0.012 4.628 4.640 -0.000 0.000 0.225 179 D C 0.707 176.911 176.300 -0.160 0.000 1.096 179 D CA 0.003 53.565 54.000 -0.731 0.000 0.844 179 D CB -0.092 40.020 40.800 -1.147 0.000 0.925 179 D HN 0.155 nan 8.370 nan 0.000 0.513 180 M N 0.211 119.795 119.600 -0.027 0.000 2.705 180 M HA 0.537 5.017 4.480 -0.000 0.000 0.311 180 M C -0.762 175.585 176.300 0.078 0.000 1.214 180 M CA -1.065 54.273 55.300 0.063 0.000 0.920 180 M CB 3.041 35.690 32.600 0.081 0.000 1.687 180 M HN -0.066 nan 8.290 nan 0.000 0.481 181 L N 0.934 122.216 121.223 0.098 0.000 2.424 181 L HA 0.853 5.193 4.340 -0.000 0.000 0.258 181 L C -1.742 175.191 176.870 0.106 0.000 0.995 181 L CA -0.545 54.346 54.840 0.086 0.000 0.821 181 L CB 2.006 44.109 42.059 0.072 0.000 1.383 181 L HN 1.058 nan 8.230 nan 0.000 0.410 182 c N 2.408 121.045 118.600 0.062 0.000 2.797 182 c HA 1.043 5.613 4.570 -0.000 0.000 0.306 182 c C -0.338 173.775 174.090 0.039 0.000 1.207 182 c CA -0.022 56.364 56.329 0.095 0.000 1.507 182 c CB 0.595 43.119 42.510 0.023 0.000 2.028 182 c HN 1.204 nan 8.230 nan 0.000 0.475 183 A N 1.713 124.589 122.820 0.093 0.000 2.609 183 A HA 1.072 5.392 4.320 -0.000 0.000 0.291 183 A C -0.091 177.528 177.584 0.058 0.000 1.096 183 A CA 0.343 52.383 52.037 0.005 0.000 0.684 183 A CB 0.981 19.892 19.000 -0.147 0.000 1.282 183 A HN 3.245 nan 8.150 nan 0.000 0.412 184 G N -0.060 108.737 108.800 -0.005 0.000 2.515 184 G HA2 0.373 4.333 3.960 -0.000 0.000 0.686 184 G HA3 0.373 4.333 3.960 -0.000 0.000 0.686 184 G C -0.912 173.976 174.900 -0.019 0.000 1.274 184 G CA -0.086 45.010 45.100 -0.007 0.000 0.874 184 G HN 2.059 nan 8.290 nan 0.000 0.631 185 N N -2.977 115.705 118.700 -0.029 0.000 3.418 185 N HA 0.645 5.385 4.740 -0.000 0.000 0.316 185 N C 1.120 176.609 175.510 -0.034 0.000 1.601 185 N CA -0.107 52.923 53.050 -0.033 0.000 0.805 185 N CB 0.901 39.366 38.487 -0.038 0.000 1.873 185 N HN 0.867 nan 8.380 nan 0.000 0.615 186 T N -2.332 112.201 114.554 -0.035 0.000 3.163 186 T HA 0.100 4.450 4.350 -0.000 0.000 0.260 186 T C 1.221 175.905 174.700 -0.026 0.000 1.156 186 T CA 0.596 62.676 62.100 -0.033 0.000 1.072 186 T CB -0.291 68.557 68.868 -0.033 0.000 0.937 186 T HN 0.389 nan 8.240 nan 0.000 0.528 187 R N 0.324 120.807 120.500 -0.027 0.000 2.225 187 R HA 0.293 4.633 4.340 -0.000 0.000 0.194 187 R C 0.415 176.700 176.300 -0.025 0.000 0.949 187 R CA 0.103 56.189 56.100 -0.023 0.000 1.088 187 R CB 0.550 30.835 30.300 -0.025 0.000 1.106 187 R HN 0.287 nan 8.270 nan 0.000 0.566 188 R N 1.112 121.591 120.500 -0.035 0.000 2.494 188 R HA 0.381 4.721 4.340 -0.000 0.000 0.305 188 R C -1.286 174.996 176.300 -0.030 0.000 0.959 188 R CA -0.606 55.468 56.100 -0.042 0.000 0.864 188 R CB 1.623 31.877 30.300 -0.077 0.000 1.159 188 R HN -0.104 nan 8.270 nan 0.000 0.446 189 D N 0.415 120.805 120.400 -0.017 0.000 2.807 189 D HA 0.097 4.737 4.640 -0.000 0.000 0.279 189 D C -1.220 175.087 176.300 0.011 0.000 1.247 189 D CA -0.329 53.674 54.000 0.005 0.000 0.749 189 D CB 1.652 42.450 40.800 -0.004 0.000 1.264 189 D HN 0.448 nan 8.370 nan 0.000 0.421 190 S N -0.341 115.372 115.700 0.022 0.000 2.654 190 S HA 0.817 5.287 4.470 -0.000 0.000 0.283 190 S C -0.038 174.561 174.600 -0.001 0.000 1.180 190 S CA -0.565 57.644 58.200 0.014 0.000 1.021 190 S CB 1.732 64.949 63.200 0.028 0.000 1.018 190 S HN 0.651 nan 8.310 nan 0.000 0.532 191 c N 0.152 118.765 118.600 0.023 0.000 3.301 191 c HA 0.578 5.148 4.570 -0.000 0.000 0.367 191 c C -0.987 173.145 174.090 0.070 0.000 1.980 191 c CA -0.505 55.847 56.329 0.038 0.000 1.349 191 c CB 1.252 43.790 42.510 0.048 0.000 2.412 191 c HN 0.988 nan 8.230 nan 0.000 0.451 192 Q N 0.553 120.406 119.800 0.088 0.000 2.274 192 Q HA 0.427 4.767 4.340 -0.000 0.000 0.280 192 Q C 0.799 176.896 176.000 0.163 0.000 1.047 192 Q CA 1.784 57.660 55.803 0.121 0.000 0.907 192 Q CB 0.182 28.988 28.738 0.114 0.000 1.171 192 Q HN 1.273 nan 8.270 nan 0.000 0.381 193 G N 2.582 111.503 108.800 0.202 0.000 2.231 193 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.206 193 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.206 193 G C 0.427 175.520 174.900 0.322 0.000 0.996 193 G CA 0.070 45.349 45.100 0.298 0.000 0.645 193 G HN 0.600 nan 8.290 nan 0.000 0.498 194 D N 0.929 121.444 120.400 0.191 0.000 2.366 194 D HA 0.197 4.837 4.640 -0.000 0.000 0.205 194 D C 1.296 177.660 176.300 0.106 0.000 1.022 194 D CA 0.616 54.700 54.000 0.139 0.000 0.868 194 D CB 0.155 40.996 40.800 0.069 0.000 0.953 194 D HN 0.303 nan 8.370 nan 0.000 0.514 195 S N -0.124 115.644 115.700 0.114 0.000 2.715 195 S HA 0.204 4.674 4.470 -0.000 0.000 0.318 195 S C 1.530 176.128 174.600 -0.004 0.000 1.242 195 S CA 1.024 59.280 58.200 0.093 0.000 1.044 195 S CB 0.468 63.799 63.200 0.218 0.000 0.760 195 S HN 0.511 nan 8.310 nan 0.000 0.501 196 G N 2.396 111.176 108.800 -0.032 0.000 2.179 196 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 196 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 196 G C 0.424 175.331 174.900 0.011 0.000 0.977 196 G CA 0.033 45.099 45.100 -0.056 0.000 0.641 196 G HN 1.133 nan 8.290 nan 0.000 0.533 197 G N 0.282 109.109 108.800 0.045 0.000 2.616 197 G HA2 0.640 4.600 3.960 -0.000 0.000 0.268 197 G HA3 0.640 4.600 3.960 -0.000 0.000 0.268 197 G C -2.113 172.832 174.900 0.075 0.000 1.213 197 G CA -0.315 44.820 45.100 0.059 0.000 0.926 197 G HN 0.362 nan 8.290 nan 0.000 0.523 198 P HA 0.416 nan 4.420 nan 0.000 0.290 198 P C -1.339 175.961 177.300 -0.001 0.000 1.283 198 P CA -0.752 62.375 63.100 0.046 0.000 0.869 198 P CB 2.279 34.027 31.700 0.080 0.000 1.100 199 L N 4.118 125.308 121.223 -0.055 0.000 2.343 199 L HA 0.512 4.852 4.340 -0.000 0.000 0.278 199 L C -0.770 176.021 176.870 -0.132 0.000 0.996 199 L CA -0.830 53.906 54.840 -0.174 0.000 0.831 199 L CB 1.158 42.946 42.059 -0.452 0.000 1.232 199 L HN 0.262 nan 8.230 nan 0.000 0.413 200 V N 1.855 121.769 119.914 0.000 0.000 2.864 200 V HA 0.885 5.005 4.120 -0.000 0.000 0.314 200 V C -0.623 175.686 176.094 0.359 0.000 1.073 200 V CA -0.648 61.761 62.300 0.180 0.000 0.956 200 V CB 1.544 33.608 31.823 0.401 0.000 1.023 200 V HN 0.877 nan 8.190 nan 0.000 0.435 201 c N 2.529 121.316 118.600 0.312 0.000 2.698 201 c HA 0.613 5.183 4.570 -0.000 0.000 0.309 201 c C -0.263 173.828 174.090 0.001 0.000 1.186 201 c CA -0.945 55.511 56.329 0.213 0.000 1.474 201 c CB 1.464 43.987 42.510 0.022 0.000 2.020 201 c HN 1.079 nan 8.230 nan 0.000 0.474 202 K N 1.787 121.955 120.400 -0.386 0.000 2.285 202 K HA 0.577 4.897 4.320 -0.000 0.000 0.286 202 K C -1.137 175.320 176.600 -0.238 0.000 1.072 202 K CA -0.037 55.830 56.287 -0.700 0.000 0.913 202 K CB 0.487 32.401 32.500 -0.977 0.000 1.067 202 K HN 0.613 nan 8.250 nan 0.000 0.479 203 V N 5.305 125.136 119.914 -0.139 0.000 2.444 203 V HA 0.162 4.282 4.120 -0.000 0.000 0.294 203 V C 0.228 176.288 176.094 -0.056 0.000 1.022 203 V CA -0.804 61.475 62.300 -0.036 0.000 0.850 203 V CB 1.125 32.980 31.823 0.054 0.000 0.992 203 V HN 1.091 nan 8.190 nan 0.000 0.426 204 N N 3.487 122.157 118.700 -0.050 0.000 2.708 204 N HA -0.244 4.496 4.740 -0.000 0.000 0.251 204 N C 0.998 176.477 175.510 -0.051 0.000 1.123 204 N CA 0.607 53.632 53.050 -0.041 0.000 0.739 204 N CB -0.599 37.871 38.487 -0.028 0.000 1.113 204 N HN 1.418 nan 8.380 nan 0.000 0.561 205 G N -0.632 108.113 108.800 -0.092 0.000 2.131 205 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.223 205 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.223 205 G C 0.010 174.847 174.900 -0.104 0.000 0.990 205 G CA 0.612 45.653 45.100 -0.099 0.000 0.671 205 G HN 0.945 nan 8.290 nan 0.000 0.521 206 T N -3.243 111.228 114.554 -0.140 0.000 2.900 206 T HA 0.579 4.929 4.350 -0.000 0.000 0.303 206 T C -0.644 173.988 174.700 -0.114 0.000 1.142 206 T CA -0.911 61.153 62.100 -0.060 0.000 1.007 206 T CB 1.613 70.506 68.868 0.041 0.000 1.156 206 T HN 0.522 nan 8.240 nan 0.000 0.490 207 W N 1.864 123.248 121.300 0.140 0.000 2.322 207 W HA 0.667 5.327 4.660 -0.000 0.000 0.307 207 W C -0.388 176.136 176.519 0.008 0.000 1.220 207 W CA -0.853 56.570 57.345 0.130 0.000 1.210 207 W CB 0.828 30.441 29.460 0.256 0.000 1.223 207 W HN 0.513 nan 8.180 nan 0.000 0.511 208 L N 2.665 124.040 121.223 0.253 0.000 2.386 208 L HA 0.371 4.711 4.340 -0.000 0.000 0.271 208 L C -0.065 176.849 176.870 0.073 0.000 0.993 208 L CA -1.262 53.675 54.840 0.161 0.000 0.819 208 L CB 1.895 44.129 42.059 0.292 0.000 1.294 208 L HN 0.326 nan 8.230 nan 0.000 0.414 209 Q N 1.320 121.110 119.800 -0.017 0.000 2.361 209 Q HA 0.319 4.659 4.340 -0.000 0.000 0.250 209 Q C 0.477 176.436 176.000 -0.068 0.000 1.023 209 Q CA -0.090 55.664 55.803 -0.081 0.000 0.915 209 Q CB 1.596 30.267 28.738 -0.111 0.000 1.238 209 Q HN 0.865 nan 8.270 nan 0.000 0.451 210 A N 3.326 125.969 122.820 -0.295 0.000 2.021 210 A HA 0.314 4.634 4.320 -0.000 0.000 0.216 210 A C 0.737 178.224 177.584 -0.160 0.000 1.163 210 A CA 1.035 52.798 52.037 -0.457 0.000 0.676 210 A CB 0.338 18.575 19.000 -1.272 0.000 0.818 210 A HN 0.731 nan 8.150 nan 0.000 0.453 211 G N -2.252 106.459 108.800 -0.147 0.000 2.682 211 G HA2 0.501 4.461 3.960 -0.000 0.000 0.290 211 G HA3 0.501 4.461 3.960 -0.000 0.000 0.290 211 G C -1.700 173.250 174.900 0.083 0.000 1.425 211 G CA -0.266 44.825 45.100 -0.014 0.000 0.807 211 G HN 0.326 nan 8.290 nan 0.000 0.482 212 V N 0.351 120.385 119.914 0.200 0.000 2.540 212 V HA 0.386 4.506 4.120 -0.000 0.000 0.302 212 V C 0.297 176.555 176.094 0.273 0.000 1.035 212 V CA -0.783 61.628 62.300 0.186 0.000 0.873 212 V CB 1.707 33.589 31.823 0.098 0.000 0.992 212 V HN 0.622 nan 8.190 nan 0.000 0.428 213 V N 4.119 124.158 119.914 0.209 0.000 2.452 213 V HA 0.046 4.166 4.120 -0.000 0.000 0.286 213 V C 1.079 177.159 176.094 -0.023 0.000 0.995 213 V CA 1.202 63.483 62.300 -0.031 0.000 1.116 213 V CB 0.507 32.335 31.823 0.008 0.000 0.954 213 V HN 1.094 nan 8.190 nan 0.000 0.473 214 S N 5.626 121.260 115.700 -0.110 0.000 2.885 214 S HA 0.375 4.844 4.470 -0.000 0.000 0.172 214 S C 0.186 174.927 174.600 0.235 0.000 0.703 214 S CA 0.060 58.365 58.200 0.175 0.000 0.820 214 S CB 0.427 63.772 63.200 0.243 0.000 0.766 214 S HN 0.857 nan 8.310 nan 0.000 0.605 215 W N 0.146 121.363 121.300 -0.139 0.000 3.307 215 W HA 0.701 5.361 4.660 -0.000 0.000 0.376 215 W C -0.328 176.119 176.519 -0.120 0.000 1.113 215 W CA -0.386 56.875 57.345 -0.140 0.000 1.087 215 W CB 0.240 29.615 29.460 -0.142 0.000 1.511 215 W HN 0.792 nan 8.180 nan 0.000 0.604 216 G N 0.208 109.034 108.800 0.043 0.000 2.358 216 G HA2 0.224 4.184 3.960 -0.000 0.000 0.303 216 G HA3 0.224 4.184 3.960 -0.000 0.000 0.303 216 G C -1.960 173.045 174.900 0.176 0.000 1.537 216 G CA -0.897 44.129 45.100 -0.125 0.000 0.928 216 G HN 0.758 nan 8.290 nan 0.000 0.656 220 c N 0.999 119.602 118.600 0.004 0.000 2.975 220 c HA 0.782 5.352 4.570 -0.000 0.000 0.234 220 c C -0.306 173.777 174.090 -0.012 0.000 1.666 220 c CA -0.641 55.686 56.329 -0.004 0.000 1.534 220 c CB -1.202 41.313 42.510 0.008 0.000 2.642 220 c HN 0.560 nan 8.230 nan 0.000 0.516 221 Q N 1.184 120.954 119.800 -0.049 0.000 2.805 221 Q HA 0.203 4.543 4.340 -0.000 0.000 0.257 221 Q C -3.005 172.942 176.000 -0.088 0.000 0.977 221 Q CA -0.760 55.006 55.803 -0.063 0.000 0.901 221 Q CB 1.510 30.208 28.738 -0.068 0.000 1.778 221 Q HN 0.102 nan 8.270 nan 0.000 0.441 222 P HA -0.037 nan 4.420 nan 0.000 0.261 222 P C -0.001 177.221 177.300 -0.130 0.000 1.183 222 P CA 0.461 63.510 63.100 -0.085 0.000 0.761 222 P CB 0.323 31.984 31.700 -0.064 0.000 0.785 223 N N 1.664 120.285 118.700 -0.131 0.000 2.714 223 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 223 N C -0.370 174.930 175.510 -0.351 0.000 1.117 223 N CA 0.836 53.779 53.050 -0.178 0.000 0.719 223 N CB -0.745 37.650 38.487 -0.153 0.000 1.081 223 N HN 0.566 nan 8.380 nan 0.000 0.557 224 R N -0.334 119.963 120.500 -0.338 0.000 2.674 224 R HA 0.255 4.595 4.340 -0.000 0.000 0.270 224 R C -2.389 173.810 176.300 -0.169 0.000 1.492 224 R CA -1.153 54.609 56.100 -0.563 0.000 1.624 224 R CB 0.992 31.031 30.300 -0.435 0.000 1.307 224 R HN 0.149 nan 8.270 nan 0.000 0.683 225 P HA -0.020 nan 4.420 nan 0.000 0.269 225 P C 0.511 177.847 177.300 0.061 0.000 1.217 225 P CA 0.075 63.214 63.100 0.066 0.000 0.783 225 P CB 0.803 32.554 31.700 0.084 0.000 0.898 226 G N 2.214 111.017 108.800 0.005 0.000 2.398 226 G HA2 0.342 4.302 3.960 -0.000 0.000 0.246 226 G HA3 0.342 4.302 3.960 -0.000 0.000 0.246 226 G C -0.103 174.678 174.900 -0.198 0.000 1.289 226 G CA -0.387 44.637 45.100 -0.126 0.000 0.869 226 G HN 0.359 nan 8.290 nan 0.000 0.543 227 I N 1.845 122.080 120.570 -0.559 0.000 2.359 227 I HA 0.390 4.560 4.170 -0.000 0.000 0.294 227 I C -0.712 175.126 176.117 -0.465 0.000 0.987 227 I CA -1.055 59.901 61.300 -0.573 0.000 1.225 227 I CB 0.996 38.210 38.000 -1.311 0.000 1.366 227 I HN 0.354 nan 8.210 nan 0.000 0.466 228 Y N 2.381 122.594 120.300 -0.144 0.000 2.570 228 Y HA 0.368 4.918 4.550 -0.000 0.000 0.345 228 Y C 0.680 176.594 175.900 0.024 0.000 1.014 228 Y CA -0.969 57.109 58.100 -0.038 0.000 1.063 228 Y CB 1.601 40.036 38.460 -0.041 0.000 1.272 228 Y HN 0.375 nan 8.280 nan 0.000 0.477 229 T N 3.097 117.784 114.554 0.222 0.000 2.738 229 T HA 0.147 4.496 4.350 -0.000 0.000 0.293 229 T C 0.211 175.033 174.700 0.203 0.000 0.913 229 T CA -0.523 61.682 62.100 0.176 0.000 1.103 229 T CB -0.206 68.725 68.868 0.106 0.000 0.880 229 T HN 0.401 nan 8.240 nan 0.000 0.526 230 R N 3.912 124.533 120.500 0.201 0.000 2.483 230 R HA 0.050 4.390 4.340 -0.000 0.000 0.329 230 R C 0.934 177.416 176.300 0.303 0.000 0.961 230 R CA -0.155 56.078 56.100 0.221 0.000 1.041 230 R CB 0.034 30.461 30.300 0.211 0.000 0.930 230 R HN 0.487 nan 8.270 nan 0.000 0.413 231 V N 3.745 123.812 119.914 0.255 0.000 2.307 231 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 231 V C 2.439 178.700 176.094 0.278 0.000 1.045 231 V CA 2.352 64.814 62.300 0.270 0.000 1.024 231 V CB -0.686 31.250 31.823 0.188 0.000 0.651 231 V HN 1.011 nan 8.190 nan 0.000 0.449 232 T N -1.762 112.943 114.554 0.252 0.000 2.778 232 T HA -0.363 3.987 4.350 -0.000 0.000 0.269 232 T C 1.828 176.609 174.700 0.135 0.000 1.050 232 T CA 2.176 64.384 62.100 0.180 0.000 1.137 232 T CB -0.742 68.217 68.868 0.150 0.000 0.860 232 T HN 0.491 nan 8.240 nan 0.000 0.468 233 Y N 1.340 121.660 120.300 0.034 0.000 2.274 233 Y HA -0.040 4.510 4.550 -0.000 0.000 0.290 233 Y C 1.254 176.961 175.900 -0.322 0.000 1.145 233 Y CA 0.793 58.793 58.100 -0.166 0.000 1.203 233 Y CB -0.171 38.137 38.460 -0.253 0.000 0.984 233 Y HN 0.328 nan 8.280 nan 0.000 0.533 234 Y N -1.481 119.024 120.300 0.342 0.000 2.584 234 Y HA 0.172 4.722 4.550 -0.000 0.000 0.254 234 Y C 1.562 177.634 175.900 0.286 0.000 1.177 234 Y CA -0.396 57.921 58.100 0.361 0.000 1.216 234 Y CB -0.176 38.526 38.460 0.402 0.000 1.172 234 Y HN -0.019 nan 8.280 nan 0.000 0.529 235 L N -0.117 121.247 121.223 0.235 0.000 2.051 235 L HA -0.316 4.024 4.340 -0.000 0.000 0.214 235 L C 1.669 178.581 176.870 0.070 0.000 1.076 235 L CA 1.637 56.517 54.840 0.066 0.000 0.758 235 L CB -0.244 41.864 42.059 0.081 0.000 0.890 235 L HN 0.216 nan 8.230 nan 0.000 0.433 236 D N -1.275 119.229 120.400 0.173 0.000 2.149 236 D HA -0.243 4.397 4.640 -0.000 0.000 0.198 236 D C 1.649 178.079 176.300 0.217 0.000 0.990 236 D CA 1.126 55.235 54.000 0.183 0.000 0.839 236 D CB -0.289 40.596 40.800 0.141 0.000 0.948 236 D HN 0.466 nan 8.370 nan 0.000 0.460 237 W N 1.355 122.756 121.300 0.169 0.000 2.381 237 W HA -0.032 4.628 4.660 -0.000 0.000 0.301 237 W C 2.017 178.643 176.519 0.179 0.000 1.205 237 W CA 0.939 58.398 57.345 0.190 0.000 1.285 237 W CB -0.402 29.254 29.460 0.326 0.000 1.133 237 W HN -0.134 nan 8.180 nan 0.000 0.521 238 I N -0.028 120.587 120.570 0.075 0.000 2.163 238 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 238 I C 2.214 178.152 176.117 -0.298 0.000 1.085 238 I CA 1.494 62.663 61.300 -0.218 0.000 1.347 238 I CB -0.920 36.999 38.000 -0.134 0.000 1.044 238 I HN -0.000 nan 8.210 nan 0.000 0.408 239 H N -0.568 118.429 119.070 -0.121 0.000 2.567 239 H HA -0.114 4.442 4.556 -0.000 0.000 0.276 239 H C 1.857 177.031 175.328 -0.255 0.000 1.016 239 H CA 0.824 56.767 56.048 -0.175 0.000 1.186 239 H CB -0.507 29.195 29.762 -0.099 0.000 1.351 239 H HN 0.410 nan 8.280 nan 0.000 0.605 240 H N -0.251 118.585 119.070 -0.390 0.000 2.529 240 H HA -0.077 4.479 4.556 -0.000 0.000 0.277 240 H C 0.616 175.423 175.328 -0.868 0.000 0.999 240 H CA 0.988 56.654 56.048 -0.636 0.000 1.256 240 H CB 0.345 29.594 29.762 -0.855 0.000 1.402 240 H HN 0.329 nan 8.280 nan 0.000 0.566 241 Y N -1.370 118.734 120.300 -0.326 0.000 2.701 241 Y HA 0.200 4.750 4.550 -0.000 0.000 0.275 241 Y C 1.028 176.417 175.900 -0.852 0.000 1.133 241 Y CA -0.133 57.643 58.100 -0.539 0.000 1.241 241 Y CB 0.647 38.646 38.460 -0.768 0.000 1.389 241 Y HN -0.193 nan 8.280 nan 0.000 0.486 242 V N 4.341 123.833 119.914 -0.704 0.000 2.368 242 V HA 0.240 4.360 4.120 -0.000 0.000 0.266 242 V C -2.295 173.598 176.094 -0.335 0.000 1.045 242 V CA -2.111 59.707 62.300 -0.802 0.000 0.899 242 V CB 0.483 31.930 31.823 -0.627 0.000 1.006 242 V HN -0.042 nan 8.190 nan 0.000 0.470 243 P HA 0.061 nan 4.420 nan 0.000 0.265 243 P C -0.109 177.178 177.300 -0.022 0.000 1.187 243 P CA 0.031 63.055 63.100 -0.127 0.000 0.766 243 P CB 0.461 32.124 31.700 -0.063 0.000 0.820 244 K N 0.000 120.357 120.400 -0.072 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.232 56.287 -0.091 0.000 0.838 244 K CB 0.000 32.365 32.500 -0.226 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543