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 2qri_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 174.920 174.900 0.034 0.000 0.946 1 G CA 0.000 45.128 45.100 0.047 0.000 0.502 2 P HA 0.219 nan 4.420 nan 0.000 0.267 2 P C -0.362 177.066 177.300 0.213 0.000 1.328 2 P CA 0.377 63.524 63.100 0.079 0.000 0.990 2 P CB -0.503 31.235 31.700 0.064 0.000 1.168 3 H N 1.312 120.404 119.070 0.038 0.000 2.548 3 H HA 0.418 4.971 4.556 -0.005 0.000 0.366 3 H C 0.773 176.153 175.328 0.088 0.000 1.433 3 H CA -0.546 55.534 56.048 0.053 0.000 1.443 3 H CB 0.947 30.732 29.762 0.038 0.000 1.594 3 H HN 0.478 nan 8.280 nan 0.000 0.608 4 S N 0.617 116.458 115.700 0.234 0.000 2.547 4 S HA 0.400 4.867 4.470 -0.006 0.000 0.270 4 S C -1.774 172.950 174.600 0.207 0.000 1.150 4 S CA -1.006 57.329 58.200 0.224 0.000 0.850 4 S CB 1.868 65.205 63.200 0.229 0.000 1.118 4 S HN 0.402 nan 8.310 nan 0.000 0.461 5 L N 1.715 123.086 121.223 0.246 0.000 2.415 5 L HA 0.705 5.042 4.340 -0.006 0.000 0.268 5 L C -0.900 176.120 176.870 0.250 0.000 0.984 5 L CA -0.235 54.748 54.840 0.237 0.000 0.853 5 L CB 1.070 43.324 42.059 0.325 0.000 1.215 5 L HN 0.888 nan 8.230 nan 0.000 0.419 6 R N 4.118 124.727 120.500 0.182 0.000 2.686 6 R HA 0.574 4.911 4.340 -0.006 0.000 0.283 6 R C -1.673 174.726 176.300 0.164 0.000 0.978 6 R CA -0.686 55.567 56.100 0.256 0.000 0.897 6 R CB 2.134 32.641 30.300 0.345 0.000 1.192 6 R HN 0.427 nan 8.270 nan 0.000 0.457 7 Y N 1.570 122.156 120.300 0.477 0.000 2.352 7 Y HA 0.420 4.967 4.550 -0.006 0.000 0.339 7 Y C -0.551 175.608 175.900 0.431 0.000 0.992 7 Y CA -0.652 57.711 58.100 0.439 0.000 1.100 7 Y CB 1.191 39.812 38.460 0.269 0.000 1.192 7 Y HN 0.386 nan 8.280 nan 0.000 0.458 8 F N 2.806 122.917 119.950 0.268 0.000 2.388 8 F HA 0.545 5.068 4.527 -0.006 0.000 0.358 8 F C -0.399 175.423 175.800 0.036 0.000 1.122 8 F CA -1.310 56.776 58.000 0.142 0.000 1.056 8 F CB 1.094 40.206 39.000 0.187 0.000 1.155 8 F HN 0.067 nan 8.300 nan 0.000 0.461 9 V N 2.860 122.792 119.914 0.029 0.000 2.513 9 V HA 0.640 4.756 4.120 -0.006 0.000 0.299 9 V C -0.225 175.757 176.094 -0.187 0.000 1.035 9 V CA -0.562 61.641 62.300 -0.161 0.000 0.889 9 V CB 2.054 33.732 31.823 -0.242 0.000 0.988 9 V HN 0.752 nan 8.190 nan 0.000 0.440 10 T N 3.462 117.853 114.554 -0.272 0.000 2.881 10 T HA 0.745 5.091 4.350 -0.006 0.000 0.290 10 T C -0.438 174.168 174.700 -0.156 0.000 1.000 10 T CA -0.408 61.596 62.100 -0.160 0.000 0.978 10 T CB 1.705 70.521 68.868 -0.086 0.000 0.997 10 T HN 0.941 nan 8.240 nan 0.000 0.443 11 A N 2.776 125.591 122.820 -0.008 0.000 2.332 11 A HA 0.747 5.064 4.320 -0.006 0.000 0.300 11 A C -0.785 176.874 177.584 0.124 0.000 1.153 11 A CA -0.651 51.471 52.037 0.141 0.000 0.764 11 A CB 0.844 20.008 19.000 0.272 0.000 1.174 11 A HN 0.683 nan 8.150 nan 0.000 0.467 12 V N 2.797 122.770 119.914 0.098 0.000 2.444 12 V HA 0.494 4.611 4.120 -0.006 0.000 0.294 12 V C 0.540 176.678 176.094 0.073 0.000 1.022 12 V CA -0.527 61.811 62.300 0.064 0.000 0.850 12 V CB 1.439 33.273 31.823 0.018 0.000 0.992 12 V HN 1.019 nan 8.190 nan 0.000 0.426 13 S N 4.871 120.622 115.700 0.084 0.000 2.580 13 S HA 0.598 5.065 4.470 -0.006 0.000 0.274 13 S C -0.004 174.619 174.600 0.038 0.000 1.329 13 S CA -0.733 57.515 58.200 0.081 0.000 1.036 13 S CB 0.854 64.126 63.200 0.120 0.000 0.919 13 S HN 0.730 nan 8.310 nan 0.000 0.515 14 R N 1.335 121.855 120.500 0.033 0.000 2.644 14 R HA 0.302 4.638 4.340 -0.006 0.000 0.271 14 R C -3.067 173.242 176.300 0.013 0.000 1.687 14 R CA -1.498 54.608 56.100 0.011 0.000 1.655 14 R CB 0.971 31.276 30.300 0.008 0.000 1.285 14 R HN 0.455 nan 8.270 nan 0.000 0.643 15 P HA -0.009 nan 4.420 nan 0.000 0.264 15 P C 0.763 178.068 177.300 0.007 0.000 1.193 15 P CA 1.037 64.147 63.100 0.017 0.000 0.763 15 P CB 0.809 32.523 31.700 0.023 0.000 0.810 16 G N 2.532 111.337 108.800 0.008 0.000 2.143 16 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.248 16 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.248 16 G C 0.297 175.197 174.900 0.001 0.000 0.991 16 G CA 0.030 45.133 45.100 0.004 0.000 0.689 16 G HN 0.539 nan 8.290 nan 0.000 0.522 17 L N -0.960 120.264 121.223 0.002 0.000 3.606 17 L HA 0.518 4.855 4.340 -0.006 0.000 0.336 17 L C 1.227 178.099 176.870 0.003 0.000 1.300 17 L CA 0.196 55.036 54.840 -0.001 0.000 1.050 17 L CB 0.354 42.410 42.059 -0.005 0.000 1.439 17 L HN 1.291 nan 8.230 nan 0.000 0.621 18 G N 0.438 109.243 108.800 0.008 0.000 2.582 18 G HA2 -0.146 3.811 3.960 -0.006 0.000 0.222 18 G HA3 -0.146 3.811 3.960 -0.006 0.000 0.222 18 G C -0.621 174.291 174.900 0.020 0.000 1.311 18 G CA -0.864 44.243 45.100 0.012 0.000 0.915 18 G HN 0.030 nan 8.290 nan 0.000 0.528 19 E N 0.901 121.116 120.200 0.025 0.000 2.422 19 E HA 0.359 4.706 4.350 -0.006 0.000 0.260 19 E C -2.007 174.622 176.600 0.048 0.000 1.108 19 E CA -1.091 55.331 56.400 0.037 0.000 0.943 19 E CB -0.233 29.492 29.700 0.041 0.000 0.961 19 E HN 0.305 nan 8.360 nan 0.000 0.443 20 P HA 0.065 nan 4.420 nan 0.000 0.268 20 P C -0.221 177.140 177.300 0.102 0.000 1.205 20 P CA 0.155 63.306 63.100 0.085 0.000 0.771 20 P CB 0.472 32.238 31.700 0.110 0.000 0.858 21 R N 2.817 123.369 120.500 0.086 0.000 2.265 21 R HA 0.311 4.648 4.340 -0.006 0.000 0.314 21 R C -1.260 175.124 176.300 0.139 0.000 1.053 21 R CA -0.408 55.740 56.100 0.079 0.000 0.931 21 R CB 0.130 30.441 30.300 0.019 0.000 1.024 21 R HN 0.450 nan 8.270 nan 0.000 0.457 22 Y N 5.326 125.644 120.300 0.031 0.000 2.376 22 Y HA 0.456 5.003 4.550 -0.005 0.000 0.340 22 Y C -1.085 174.862 175.900 0.078 0.000 0.965 22 Y CA -0.809 57.318 58.100 0.045 0.000 1.078 22 Y CB 1.489 40.016 38.460 0.111 0.000 1.193 22 Y HN 0.531 nan 8.280 nan 0.000 0.452 23 M N 5.097 124.286 119.600 -0.685 0.000 2.433 23 M HA 0.419 4.895 4.480 -0.006 0.000 0.290 23 M C -1.553 174.390 176.300 -0.594 0.000 1.173 23 M CA -0.641 54.379 55.300 -0.466 0.000 0.905 23 M CB 2.966 35.409 32.600 -0.261 0.000 1.692 23 M HN 0.583 nan 8.290 nan 0.000 0.462 24 E N 1.938 121.941 120.200 -0.329 0.000 2.224 24 E HA 0.611 4.957 4.350 -0.006 0.000 0.265 24 E C -1.498 175.028 176.600 -0.123 0.000 0.878 24 E CA -0.757 55.528 56.400 -0.192 0.000 0.759 24 E CB 3.138 32.775 29.700 -0.104 0.000 1.164 24 E HN 0.327 nan 8.360 nan 0.000 0.414 25 V N 1.959 121.881 119.914 0.014 0.000 2.483 25 V HA 0.566 4.683 4.120 -0.006 0.000 0.297 25 V C 0.310 176.375 176.094 -0.049 0.000 1.027 25 V CA -0.831 61.402 62.300 -0.111 0.000 0.855 25 V CB 1.863 33.609 31.823 -0.128 0.000 0.995 25 V HN 0.765 nan 8.190 nan 0.000 0.424 26 G N 2.982 111.602 108.800 -0.300 0.000 2.389 26 G HA2 0.662 4.619 3.960 -0.006 0.000 0.328 26 G HA3 0.662 4.619 3.960 -0.006 0.000 0.328 26 G C -1.666 173.015 174.900 -0.366 0.000 1.133 26 G CA -0.322 44.557 45.100 -0.368 0.000 0.891 26 G HN 0.508 nan 8.290 nan 0.000 0.485 27 Y N 0.204 120.575 120.300 0.120 0.000 2.421 27 Y HA 0.444 4.990 4.550 -0.007 0.000 0.339 27 Y C -0.236 175.755 175.900 0.151 0.000 0.996 27 Y CA -0.809 57.401 58.100 0.182 0.000 1.046 27 Y CB 2.797 41.238 38.460 -0.032 0.000 1.226 27 Y HN 0.353 nan 8.280 nan 0.000 0.445 28 V N 3.686 123.742 119.914 0.237 0.000 2.357 28 V HA 0.241 4.357 4.120 -0.006 0.000 0.284 28 V C -0.598 175.553 176.094 0.095 0.000 1.018 28 V CA -0.947 61.384 62.300 0.052 0.000 0.841 28 V CB 1.218 32.973 31.823 -0.113 0.000 0.991 28 V HN 0.910 nan 8.190 nan 0.000 0.437 29 D N 3.718 124.154 120.400 0.061 0.000 2.708 29 D HA -0.182 4.455 4.640 -0.006 0.000 0.236 29 D C 0.487 176.818 176.300 0.052 0.000 1.146 29 D CA 1.330 55.338 54.000 0.013 0.000 0.662 29 D CB -0.779 39.948 40.800 -0.121 0.000 1.059 29 D HN 0.935 nan 8.370 nan 0.000 0.428 30 D N -1.917 118.534 120.400 0.084 0.000 2.981 30 D HA -0.181 4.456 4.640 -0.006 0.000 0.223 30 D C 0.198 176.616 176.300 0.197 0.000 1.151 30 D CA 1.680 55.702 54.000 0.037 0.000 0.827 30 D CB -1.798 38.970 40.800 -0.054 0.000 1.101 30 D HN 0.599 nan 8.370 nan 0.000 0.426 31 T N -2.312 112.442 114.554 0.332 0.000 2.879 31 T HA 0.437 4.783 4.350 -0.006 0.000 0.290 31 T C -0.261 174.620 174.700 0.302 0.000 0.993 31 T CA -0.798 61.513 62.100 0.351 0.000 0.975 31 T CB 2.812 71.875 68.868 0.325 0.000 0.981 31 T HN 0.113 nan 8.240 nan 0.000 0.439 32 E N 2.698 122.956 120.200 0.096 0.000 2.417 32 E HA 0.205 4.552 4.350 -0.006 0.000 0.261 32 E C -0.110 176.447 176.600 -0.071 0.000 1.000 32 E CA -0.181 56.032 56.400 -0.312 0.000 0.919 32 E CB 0.235 29.698 29.700 -0.396 0.000 0.955 32 E HN 0.754 nan 8.360 nan 0.000 0.455 33 F N 3.808 123.569 119.950 -0.314 0.000 2.819 33 F HA 0.246 4.770 4.527 -0.005 0.000 0.325 33 F C -0.554 175.086 175.800 -0.267 0.000 1.041 33 F CA -0.291 57.497 58.000 -0.354 0.000 1.184 33 F CB 0.340 39.101 39.000 -0.398 0.000 1.019 33 F HN 0.127 nan 8.300 nan 0.000 0.590 34 V N -0.431 118.935 119.914 -0.912 0.000 3.087 34 V HA 0.727 4.843 4.120 -0.006 0.000 0.306 34 V C -1.041 174.794 176.094 -0.431 0.000 1.187 34 V CA -1.163 60.811 62.300 -0.544 0.000 0.999 34 V CB 1.871 33.410 31.823 -0.475 0.000 1.049 34 V HN 0.468 nan 8.190 nan 0.000 0.431 35 R N 2.154 122.448 120.500 -0.344 0.000 2.561 35 R HA 0.628 4.965 4.340 -0.006 0.000 0.266 35 R C -2.619 173.397 176.300 -0.473 0.000 1.091 35 R CA -0.529 55.332 56.100 -0.398 0.000 0.927 35 R CB 2.311 32.427 30.300 -0.308 0.000 1.240 35 R HN 0.925 nan 8.270 nan 0.000 0.449 36 F N 3.795 123.328 119.950 -0.695 0.000 2.493 36 F HA 0.461 4.986 4.527 -0.004 0.000 0.329 36 F C -1.288 174.306 175.800 -0.343 0.000 1.126 36 F CA -0.517 57.142 58.000 -0.568 0.000 0.937 36 F CB 1.694 40.283 39.000 -0.685 0.000 1.146 36 F HN 0.469 nan 8.300 nan 0.000 0.442 37 D N 3.261 123.108 120.400 -0.923 0.000 2.575 37 D HA 0.139 4.775 4.640 -0.006 0.000 0.250 37 D C 0.561 176.407 176.300 -0.755 0.000 1.279 37 D CA -0.052 53.576 54.000 -0.621 0.000 0.925 37 D CB 2.007 42.584 40.800 -0.371 0.000 1.261 37 D HN 0.555 nan 8.370 nan 0.000 0.567 38 S N 2.462 117.869 115.700 -0.488 0.000 2.469 38 S HA -0.151 4.316 4.470 -0.006 0.000 0.238 38 S C 0.904 175.412 174.600 -0.154 0.000 0.998 38 S CA 0.778 58.841 58.200 -0.229 0.000 0.957 38 S CB 0.072 63.357 63.200 0.141 0.000 0.764 38 S HN 0.360 nan 8.310 nan 0.000 0.514 39 D N 1.921 122.225 120.400 -0.159 0.000 2.328 39 D HA 0.406 5.043 4.640 -0.006 0.000 0.226 39 D C 0.537 176.759 176.300 -0.129 0.000 1.066 39 D CA 0.360 54.294 54.000 -0.110 0.000 0.861 39 D CB 0.275 41.023 40.800 -0.087 0.000 0.912 39 D HN 0.606 nan 8.370 nan 0.000 0.521 40 A N 1.045 123.754 122.820 -0.186 0.000 2.354 40 A HA 0.173 4.489 4.320 -0.006 0.000 0.269 40 A C 1.477 178.989 177.584 -0.121 0.000 1.109 40 A CA -0.480 51.458 52.037 -0.165 0.000 0.800 40 A CB 0.526 19.394 19.000 -0.220 0.000 1.045 40 A HN 0.146 nan 8.150 nan 0.000 0.489 41 E N 1.861 122.008 120.200 -0.088 0.000 2.219 41 E HA -0.219 4.128 4.350 -0.006 0.000 0.198 41 E C 0.288 176.855 176.600 -0.055 0.000 0.998 41 E CA 1.449 57.812 56.400 -0.060 0.000 0.818 41 E CB -0.153 29.517 29.700 -0.050 0.000 0.741 41 E HN 0.685 nan 8.360 nan 0.000 0.477 42 N N 1.897 120.553 118.700 -0.074 0.000 2.800 42 N HA 0.160 4.897 4.740 -0.006 0.000 0.240 42 N C -2.568 172.886 175.510 -0.094 0.000 1.096 42 N CA -1.793 51.222 53.050 -0.058 0.000 0.877 42 N CB 1.235 39.690 38.487 -0.053 0.000 1.138 42 N HN -0.061 nan 8.380 nan 0.000 0.509 43 P HA 0.184 nan 4.420 nan 0.000 0.273 43 P C -0.972 176.357 177.300 0.050 0.000 1.428 43 P CA -0.034 62.950 63.100 -0.194 0.000 0.995 43 P CB 0.340 31.982 31.700 -0.098 0.000 1.286 44 R N 2.436 122.935 120.500 -0.000 0.000 2.808 44 R HA 0.368 4.704 4.340 -0.006 0.000 0.272 44 R C -0.500 175.983 176.300 0.304 0.000 0.995 44 R CA -1.067 55.178 56.100 0.241 0.000 0.917 44 R CB 1.059 31.429 30.300 0.117 0.000 1.217 44 R HN 0.297 nan 8.270 nan 0.000 0.471 45 Y N 1.301 121.818 120.300 0.361 0.000 2.425 45 Y HA 0.084 4.631 4.550 -0.003 0.000 0.331 45 Y C 0.480 176.496 175.900 0.194 0.000 1.157 45 Y CA 1.055 59.367 58.100 0.352 0.000 1.372 45 Y CB 0.819 39.511 38.460 0.386 0.000 1.253 45 Y HN 0.345 nan 8.280 nan 0.000 0.536 46 E N 5.714 125.979 120.200 0.109 0.000 2.340 46 E HA 0.319 4.666 4.350 -0.006 0.000 0.273 46 E C -2.745 173.748 176.600 -0.179 0.000 0.891 46 E CA -2.435 53.846 56.400 -0.199 0.000 0.757 46 E CB 2.051 31.619 29.700 -0.219 0.000 1.231 46 E HN 0.308 nan 8.360 nan 0.000 0.439 47 P HA 0.130 nan 4.420 nan 0.000 0.275 47 P C -0.213 176.969 177.300 -0.197 0.000 1.227 47 P CA -0.265 62.732 63.100 -0.173 0.000 0.781 47 P CB 1.125 32.679 31.700 -0.243 0.000 0.906 48 R N 0.988 121.365 120.500 -0.205 0.000 2.487 48 R HA 0.389 4.726 4.340 -0.006 0.000 0.272 48 R C 0.251 176.424 176.300 -0.212 0.000 0.928 48 R CA -0.153 55.822 56.100 -0.207 0.000 1.077 48 R CB 0.616 30.778 30.300 -0.229 0.000 1.265 48 R HN 0.520 nan 8.270 nan 0.000 0.537 49 A N 1.285 123.912 122.820 -0.322 0.000 2.332 49 A HA 0.445 4.761 4.320 -0.006 0.000 0.300 49 A C 0.806 178.129 177.584 -0.435 0.000 1.153 49 A CA -0.611 51.153 52.037 -0.456 0.000 0.764 49 A CB 1.440 19.874 19.000 -0.945 0.000 1.174 49 A HN -0.126 nan 8.150 nan 0.000 0.467 50 R N 2.087 122.483 120.500 -0.174 0.000 2.174 50 R HA -0.190 4.146 4.340 -0.006 0.000 0.253 50 R C 1.724 178.060 176.300 0.060 0.000 1.165 50 R CA 2.312 58.388 56.100 -0.039 0.000 0.984 50 R CB -0.252 30.070 30.300 0.037 0.000 0.873 50 R HN 1.002 nan 8.270 nan 0.000 0.456 51 W N -1.334 120.026 121.300 0.099 0.000 2.611 51 W HA -0.047 4.610 4.660 -0.005 0.000 0.251 51 W C 0.922 177.542 176.519 0.168 0.000 1.265 51 W CA -0.014 57.399 57.345 0.114 0.000 1.295 51 W CB -0.580 28.937 29.460 0.094 0.000 1.129 51 W HN -0.080 nan 8.180 nan 0.000 0.630 52 M N 1.553 121.169 119.600 0.027 0.000 2.562 52 M HA -0.033 4.443 4.480 -0.006 0.000 0.257 52 M C 1.491 178.021 176.300 0.384 0.000 1.099 52 M CA 0.908 56.321 55.300 0.188 0.000 1.099 52 M CB -0.862 31.790 32.600 0.087 0.000 1.427 52 M HN 0.145 nan 8.290 nan 0.000 0.489 53 E N -0.047 120.304 120.200 0.252 0.000 2.515 53 E HA -0.172 4.175 4.350 -0.006 0.000 0.201 53 E C 1.402 178.165 176.600 0.271 0.000 1.071 53 E CA 0.436 56.977 56.400 0.236 0.000 0.880 53 E CB -0.132 29.631 29.700 0.105 0.000 0.828 53 E HN 0.632 nan 8.360 nan 0.000 0.540 54 Q N 0.492 120.460 119.800 0.280 0.000 2.435 54 Q HA -0.014 4.322 4.340 -0.006 0.000 0.207 54 Q C 0.214 176.342 176.000 0.213 0.000 0.956 54 Q CA 0.457 56.396 55.803 0.227 0.000 0.917 54 Q CB 0.352 29.224 28.738 0.224 0.000 0.997 54 Q HN 0.162 nan 8.270 nan 0.000 0.497 55 E N 0.670 121.026 120.200 0.260 0.000 2.283 55 E HA 0.252 4.599 4.350 -0.006 0.000 0.278 55 E C 0.018 176.815 176.600 0.329 0.000 1.027 55 E CA -0.087 56.393 56.400 0.134 0.000 0.843 55 E CB 1.259 30.783 29.700 -0.292 0.000 1.062 55 E HN 0.174 nan 8.360 nan 0.000 0.401 56 G N 2.417 111.358 108.800 0.234 0.000 2.562 56 G HA2 0.183 4.140 3.960 -0.006 0.000 0.275 56 G HA3 0.183 4.140 3.960 -0.006 0.000 0.275 56 G C -1.413 173.722 174.900 0.393 0.000 1.196 56 G CA -1.029 44.245 45.100 0.289 0.000 0.908 56 G HN 0.297 nan 8.290 nan 0.000 0.524 57 P HA -0.160 nan 4.420 nan 0.000 0.219 57 P C 1.058 178.527 177.300 0.281 0.000 1.144 57 P CA 1.283 64.599 63.100 0.359 0.000 0.806 57 P CB 0.357 32.188 31.700 0.218 0.000 0.771 58 E N -1.291 119.036 120.200 0.211 0.000 2.072 58 E HA -0.180 4.166 4.350 -0.006 0.000 0.190 58 E C 2.152 178.820 176.600 0.113 0.000 0.982 58 E CA 0.720 57.208 56.400 0.146 0.000 0.803 58 E CB -0.548 29.229 29.700 0.128 0.000 0.755 58 E HN 0.285 nan 8.360 nan 0.000 0.453 59 Y N 0.351 120.624 120.300 -0.045 0.000 2.114 59 Y HA -0.278 4.269 4.550 -0.006 0.000 0.284 59 Y C 1.783 177.491 175.900 -0.320 0.000 1.143 59 Y CA 1.849 59.814 58.100 -0.226 0.000 1.135 59 Y CB -0.565 37.661 38.460 -0.389 0.000 0.980 59 Y HN 0.048 nan 8.280 nan 0.000 0.499 60 W N 0.649 122.033 121.300 0.140 0.000 2.335 60 W HA -0.193 4.464 4.660 -0.005 0.000 0.311 60 W C 2.543 179.032 176.519 -0.051 0.000 1.213 60 W CA 1.468 58.831 57.345 0.031 0.000 1.274 60 W CB -0.716 28.836 29.460 0.155 0.000 1.148 60 W HN 0.178 nan 8.180 nan 0.000 0.498 61 E N 1.306 121.621 120.200 0.191 0.000 2.038 61 E HA -0.271 4.076 4.350 -0.006 0.000 0.195 61 E C 2.139 178.730 176.600 -0.015 0.000 1.000 61 E CA 2.070 58.532 56.400 0.104 0.000 0.803 61 E CB -0.468 29.292 29.700 0.100 0.000 0.750 61 E HN 0.211 nan 8.360 nan 0.000 0.448 62 R N 0.019 120.461 120.500 -0.095 0.000 2.083 62 R HA -0.155 4.182 4.340 -0.006 0.000 0.237 62 R C 2.099 178.215 176.300 -0.308 0.000 1.137 62 R CA 1.769 57.767 56.100 -0.170 0.000 0.951 62 R CB -0.199 30.004 30.300 -0.161 0.000 0.851 62 R HN 0.133 nan 8.270 nan 0.000 0.434 63 E N -0.043 119.833 120.200 -0.539 0.000 2.110 63 E HA -0.130 4.217 4.350 -0.006 0.000 0.193 63 E C 2.011 178.327 176.600 -0.474 0.000 0.988 63 E CA 1.709 57.622 56.400 -0.812 0.000 0.804 63 E CB -0.435 28.386 29.700 -1.465 0.000 0.745 63 E HN 0.394 nan 8.360 nan 0.000 0.458 64 T N 1.775 116.254 114.554 -0.124 0.000 2.746 64 T HA -0.137 4.210 4.350 -0.006 0.000 0.267 64 T C 1.774 176.458 174.700 -0.027 0.000 1.039 64 T CA 1.094 63.265 62.100 0.118 0.000 1.142 64 T CB -0.021 68.987 68.868 0.233 0.000 0.866 64 T HN 0.062 nan 8.240 nan 0.000 0.444 65 Q N 0.798 120.565 119.800 -0.055 0.000 2.119 65 Q HA -0.005 4.332 4.340 -0.006 0.000 0.201 65 Q C 2.241 178.174 176.000 -0.111 0.000 0.972 65 Q CA 1.205 56.972 55.803 -0.059 0.000 0.847 65 Q CB -0.315 28.398 28.738 -0.041 0.000 0.903 65 Q HN 0.517 nan 8.270 nan 0.000 0.433 66 K N 0.361 120.664 120.400 -0.163 0.000 2.148 66 K HA -0.045 4.272 4.320 -0.006 0.000 0.204 66 K C 1.931 178.426 176.600 -0.176 0.000 1.050 66 K CA 1.036 57.220 56.287 -0.171 0.000 0.942 66 K CB -0.021 32.343 32.500 -0.226 0.000 0.724 66 K HN 0.106 nan 8.250 nan 0.000 0.446 67 A N 1.462 124.139 122.820 -0.239 0.000 1.873 67 A HA -0.154 4.163 4.320 -0.006 0.000 0.215 67 A C 1.856 179.216 177.584 -0.374 0.000 1.186 67 A CA 1.682 53.503 52.037 -0.361 0.000 0.616 67 A CB -0.356 18.101 19.000 -0.906 0.000 0.823 67 A HN 0.330 nan 8.150 nan 0.000 0.442 68 K N -0.558 119.661 120.400 -0.302 0.000 2.147 68 K HA -0.059 4.258 4.320 -0.006 0.000 0.205 68 K C 2.023 178.553 176.600 -0.117 0.000 1.049 68 K CA 1.002 57.213 56.287 -0.126 0.000 0.936 68 K CB -0.356 32.137 32.500 -0.012 0.000 0.722 68 K HN 0.466 nan 8.250 nan 0.000 0.446 69 G N 1.306 110.036 108.800 -0.117 0.000 2.394 69 G HA2 -0.231 3.725 3.960 -0.006 0.000 0.215 69 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.215 69 G C 1.334 176.168 174.900 -0.110 0.000 1.165 69 G CA 0.544 45.588 45.100 -0.094 0.000 0.784 69 G HN 0.172 nan 8.290 nan 0.000 0.535 70 N N 0.532 119.159 118.700 -0.122 0.000 2.166 70 N HA -0.083 4.654 4.740 -0.006 0.000 0.186 70 N C 2.006 177.346 175.510 -0.283 0.000 1.019 70 N CA 1.169 54.179 53.050 -0.066 0.000 0.856 70 N CB -0.349 38.188 38.487 0.083 0.000 0.993 70 N HN 0.594 nan 8.380 nan 0.000 0.426 71 E N 0.478 120.269 120.200 -0.682 0.000 2.097 71 E HA -0.292 4.055 4.350 -0.006 0.000 0.196 71 E C 1.791 178.222 176.600 -0.282 0.000 1.000 71 E CA 1.276 57.150 56.400 -0.878 0.000 0.804 71 E CB 0.034 29.496 29.700 -0.396 0.000 0.740 71 E HN 0.175 nan 8.360 nan 0.000 0.454 72 Q N 0.516 120.220 119.800 -0.161 0.000 2.050 72 Q HA -0.129 4.208 4.340 -0.006 0.000 0.202 72 Q C 2.165 178.121 176.000 -0.073 0.000 0.980 72 Q CA 2.398 58.153 55.803 -0.081 0.000 0.840 72 Q CB -0.493 28.206 28.738 -0.065 0.000 0.898 72 Q HN 0.157 nan 8.270 nan 0.000 0.424 73 S N -0.382 115.261 115.700 -0.095 0.000 2.370 73 S HA -0.115 4.351 4.470 -0.006 0.000 0.226 73 S C 1.538 176.016 174.600 -0.204 0.000 1.033 73 S CA 1.395 59.503 58.200 -0.153 0.000 1.011 73 S CB -0.457 62.622 63.200 -0.201 0.000 0.852 73 S HN 0.443 nan 8.310 nan 0.000 0.457 74 F N 1.430 121.317 119.950 -0.106 0.000 2.259 74 F HA 0.068 4.592 4.527 -0.004 0.000 0.298 74 F C 2.456 178.240 175.800 -0.027 0.000 1.088 74 F CA 0.753 58.734 58.000 -0.032 0.000 1.358 74 F CB -0.268 38.738 39.000 0.010 0.000 1.040 74 F HN 0.071 nan 8.300 nan 0.000 0.505 75 R N 0.554 121.109 120.500 0.091 0.000 2.073 75 R HA -0.139 4.198 4.340 -0.006 0.000 0.234 75 R C 2.009 178.314 176.300 0.009 0.000 1.134 75 R CA 1.808 57.941 56.100 0.055 0.000 0.952 75 R CB -0.554 29.759 30.300 0.022 0.000 0.850 75 R HN 0.182 nan 8.270 nan 0.000 0.433 76 V N 1.625 121.519 119.914 -0.033 0.000 2.307 76 V HA -0.214 3.902 4.120 -0.006 0.000 0.245 76 V C 1.798 177.829 176.094 -0.104 0.000 1.045 76 V CA 2.051 64.310 62.300 -0.068 0.000 1.024 76 V CB -0.538 31.236 31.823 -0.081 0.000 0.651 76 V HN 0.346 nan 8.190 nan 0.000 0.449 77 D N 0.160 120.485 120.400 -0.125 0.000 2.149 77 D HA -0.135 4.502 4.640 -0.006 0.000 0.198 77 D C 2.142 178.357 176.300 -0.142 0.000 0.990 77 D CA 1.157 55.051 54.000 -0.176 0.000 0.839 77 D CB -0.250 40.419 40.800 -0.217 0.000 0.948 77 D HN 0.336 nan 8.370 nan 0.000 0.460 78 L N 0.443 121.653 121.223 -0.021 0.000 2.042 78 L HA -0.167 4.170 4.340 -0.006 0.000 0.210 78 L C 2.639 179.483 176.870 -0.043 0.000 1.076 78 L CA 1.197 56.055 54.840 0.030 0.000 0.749 78 L CB -0.189 41.938 42.059 0.114 0.000 0.893 78 L HN -0.023 nan 8.230 nan 0.000 0.432 79 R N -0.807 119.657 120.500 -0.061 0.000 2.073 79 R HA -0.127 4.209 4.340 -0.006 0.000 0.234 79 R C 2.261 178.462 176.300 -0.166 0.000 1.134 79 R CA 1.933 57.984 56.100 -0.081 0.000 0.952 79 R CB -0.881 29.379 30.300 -0.065 0.000 0.850 79 R HN 0.345 nan 8.270 nan 0.000 0.433 80 T N 1.839 116.242 114.554 -0.253 0.000 2.684 80 T HA -0.118 4.229 4.350 -0.006 0.000 0.267 80 T C 1.797 176.110 174.700 -0.646 0.000 1.036 80 T CA 1.082 62.913 62.100 -0.449 0.000 1.148 80 T CB -0.199 68.358 68.868 -0.520 0.000 0.863 80 T HN -0.002 nan 8.240 nan 0.000 0.436 81 L N 0.688 121.590 121.223 -0.535 0.000 2.191 81 L HA 0.047 4.383 4.340 -0.006 0.000 0.212 81 L C 2.272 179.028 176.870 -0.191 0.000 1.103 81 L CA 1.159 55.722 54.840 -0.462 0.000 0.769 81 L CB -0.891 40.761 42.059 -0.678 0.000 0.908 81 L HN 0.281 nan 8.230 nan 0.000 0.438 82 L N -1.294 119.828 121.223 -0.168 0.000 2.083 82 L HA -0.178 4.159 4.340 -0.006 0.000 0.209 82 L C 2.425 179.283 176.870 -0.019 0.000 1.083 82 L CA 1.325 56.118 54.840 -0.078 0.000 0.752 82 L CB -1.034 40.989 42.059 -0.060 0.000 0.899 82 L HN 0.425 nan 8.230 nan 0.000 0.433 83 G N -1.229 107.522 108.800 -0.082 0.000 2.394 83 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.214 83 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.214 83 G C 1.287 176.238 174.900 0.084 0.000 1.176 83 G CA 0.217 45.303 45.100 -0.023 0.000 0.786 83 G HN 0.195 nan 8.290 nan 0.000 0.533 84 Y N -0.122 120.124 120.300 -0.091 0.000 2.256 84 Y HA -0.050 4.497 4.550 -0.005 0.000 0.288 84 Y C 1.963 177.676 175.900 -0.312 0.000 1.155 84 Y CA 0.113 58.084 58.100 -0.215 0.000 1.203 84 Y CB -0.675 37.611 38.460 -0.290 0.000 0.980 84 Y HN 0.340 nan 8.280 nan 0.000 0.530 85 Y N -0.700 119.641 120.300 0.068 0.000 2.467 85 Y HA 0.152 4.700 4.550 -0.004 0.000 0.250 85 Y C 0.880 176.807 175.900 0.045 0.000 1.155 85 Y CA -0.354 57.782 58.100 0.059 0.000 1.249 85 Y CB -0.247 38.264 38.460 0.085 0.000 1.146 85 Y HN 0.054 nan 8.280 nan 0.000 0.524 86 N N 1.635 120.414 118.700 0.132 0.000 2.714 86 N HA -0.239 4.497 4.740 -0.006 0.000 0.253 86 N C -0.956 174.615 175.510 0.102 0.000 1.024 86 N CA 0.559 53.662 53.050 0.089 0.000 0.726 86 N CB -0.829 37.698 38.487 0.066 0.000 0.908 86 N HN 0.501 nan 8.380 nan 0.000 0.542 87 Q N -0.228 119.630 119.800 0.096 0.000 2.257 87 Q HA 0.498 4.834 4.340 -0.006 0.000 0.262 87 Q C 0.199 176.251 176.000 0.088 0.000 0.997 87 Q CA -0.607 55.255 55.803 0.098 0.000 0.873 87 Q CB 1.389 30.155 28.738 0.047 0.000 1.312 87 Q HN 0.506 nan 8.270 nan 0.000 0.450 88 S N 0.506 116.274 115.700 0.113 0.000 2.593 88 S HA 0.118 4.584 4.470 -0.006 0.000 0.269 88 S C 0.460 175.123 174.600 0.104 0.000 1.334 88 S CA -0.404 57.851 58.200 0.091 0.000 1.015 88 S CB 0.782 64.030 63.200 0.079 0.000 0.912 88 S HN 0.603 nan 8.310 nan 0.000 0.541 89 K N 1.417 121.860 120.400 0.071 0.000 2.525 89 K HA 0.060 4.376 4.320 -0.006 0.000 0.192 89 K C 1.715 178.357 176.600 0.069 0.000 1.029 89 K CA 0.667 56.995 56.287 0.068 0.000 1.029 89 K CB -0.355 32.170 32.500 0.042 0.000 0.814 89 K HN 0.823 nan 8.250 nan 0.000 0.503 90 G N 0.952 109.792 108.800 0.066 0.000 2.838 90 G HA2 0.023 3.980 3.960 -0.006 0.000 0.210 90 G HA3 0.023 3.980 3.960 -0.006 0.000 0.210 90 G C 0.552 175.474 174.900 0.036 0.000 1.153 90 G CA -0.075 45.052 45.100 0.044 0.000 0.778 90 G HN 0.268 nan 8.290 nan 0.000 0.539 91 G N -0.178 108.662 108.800 0.066 0.000 2.451 91 G HA2 0.423 4.379 3.960 -0.006 0.000 0.303 91 G HA3 0.423 4.379 3.960 -0.006 0.000 0.303 91 G C -0.379 174.460 174.900 -0.103 0.000 1.166 91 G CA -0.095 44.986 45.100 -0.031 0.000 0.884 91 G HN 0.174 nan 8.290 nan 0.000 0.514 92 S N -0.051 115.491 115.700 -0.264 0.000 2.554 92 S HA 0.545 5.011 4.470 -0.006 0.000 0.278 92 S C -0.491 173.784 174.600 -0.543 0.000 1.242 92 S CA -0.691 57.371 58.200 -0.230 0.000 1.051 92 S CB 0.288 63.398 63.200 -0.150 0.000 0.986 92 S HN 0.580 nan 8.310 nan 0.000 0.502 93 H N 1.485 120.523 119.070 -0.053 0.000 2.928 93 H HA 0.440 4.994 4.556 -0.003 0.000 0.371 93 H C -0.843 174.423 175.328 -0.103 0.000 1.186 93 H CA -0.603 55.358 56.048 -0.145 0.000 1.134 93 H CB 1.957 31.645 29.762 -0.122 0.000 1.824 93 H HN 0.526 nan 8.280 nan 0.000 0.554 94 T N 2.464 116.967 114.554 -0.084 0.000 2.841 94 T HA 0.501 4.848 4.350 -0.006 0.000 0.283 94 T C 0.272 175.008 174.700 0.060 0.000 1.000 94 T CA -0.565 61.528 62.100 -0.013 0.000 0.977 94 T CB 1.108 69.945 68.868 -0.052 0.000 0.979 94 T HN 0.283 nan 8.240 nan 0.000 0.446 95 I N 2.870 123.552 120.570 0.187 0.000 2.433 95 I HA 0.423 4.590 4.170 -0.006 0.000 0.292 95 I C -0.157 176.081 176.117 0.203 0.000 1.001 95 I CA -0.709 60.767 61.300 0.294 0.000 1.119 95 I CB 1.956 40.224 38.000 0.448 0.000 1.289 95 I HN 0.447 nan 8.210 nan 0.000 0.438 96 Q N 4.428 124.338 119.800 0.183 0.000 2.433 96 Q HA 0.801 5.138 4.340 -0.006 0.000 0.279 96 Q C -1.529 174.499 176.000 0.047 0.000 1.105 96 Q CA -0.857 54.987 55.803 0.069 0.000 0.815 96 Q CB 3.598 32.356 28.738 0.032 0.000 1.403 96 Q HN 0.380 nan 8.270 nan 0.000 0.435 97 V N 1.670 121.525 119.914 -0.097 0.000 2.888 97 V HA 0.544 4.661 4.120 -0.006 0.000 0.309 97 V C -1.019 174.915 176.094 -0.267 0.000 1.114 97 V CA -0.658 61.500 62.300 -0.237 0.000 0.940 97 V CB 2.114 33.737 31.823 -0.333 0.000 1.021 97 V HN 0.653 nan 8.190 nan 0.000 0.426 98 I N 2.725 123.128 120.570 -0.280 0.000 2.410 98 I HA 0.581 4.748 4.170 -0.006 0.000 0.286 98 I C -0.380 175.688 176.117 -0.082 0.000 1.009 98 I CA -0.146 60.925 61.300 -0.382 0.000 1.111 98 I CB 1.926 39.584 38.000 -0.570 0.000 1.262 98 I HN 0.637 nan 8.210 nan 0.000 0.443 99 S N 4.282 120.024 115.700 0.070 0.000 2.594 99 S HA 0.944 5.411 4.470 -0.006 0.000 0.296 99 S C -0.467 174.385 174.600 0.420 0.000 1.124 99 S CA -0.266 58.082 58.200 0.247 0.000 1.011 99 S CB 1.627 64.949 63.200 0.203 0.000 1.016 99 S HN 0.982 nan 8.310 nan 0.000 0.485 100 G N 1.542 110.645 108.800 0.506 0.000 2.315 100 G HA2 0.439 4.396 3.960 -0.006 0.000 0.294 100 G HA3 0.439 4.396 3.960 -0.006 0.000 0.294 100 G C -1.041 174.169 174.900 0.517 0.000 1.300 100 G CA 0.019 45.450 45.100 0.551 0.000 0.843 100 G HN 1.591 nan 8.290 nan 0.000 0.527 101 c N -1.220 117.621 118.600 0.401 0.000 2.626 101 c HA 0.899 5.466 4.570 -0.006 0.000 0.310 101 c C -0.458 173.777 174.090 0.242 0.000 1.191 101 c CA -0.978 55.485 56.329 0.223 0.000 1.517 101 c CB 1.406 43.993 42.510 0.129 0.000 2.102 101 c HN 0.953 nan 8.230 nan 0.000 0.479 102 E N 1.397 121.678 120.200 0.134 0.000 2.158 102 E HA 0.674 5.021 4.350 -0.006 0.000 0.271 102 E C -1.330 175.315 176.600 0.074 0.000 0.911 102 E CA -0.377 56.118 56.400 0.157 0.000 0.767 102 E CB 1.805 31.604 29.700 0.166 0.000 1.120 102 E HN 0.687 nan 8.360 nan 0.000 0.405 103 V N 3.278 123.243 119.914 0.086 0.000 2.604 103 V HA 0.480 4.596 4.120 -0.006 0.000 0.305 103 V C 0.705 176.797 176.094 -0.002 0.000 1.043 103 V CA -0.615 61.704 62.300 0.032 0.000 0.888 103 V CB 1.841 33.681 31.823 0.029 0.000 0.995 103 V HN 0.829 nan 8.190 nan 0.000 0.429 104 G N 1.905 110.689 108.800 -0.028 0.000 2.651 104 G HA2 0.294 4.251 3.960 -0.006 0.000 0.260 104 G HA3 0.294 4.251 3.960 -0.006 0.000 0.260 104 G C 1.221 176.060 174.900 -0.102 0.000 1.216 104 G CA 0.361 45.432 45.100 -0.049 0.000 0.913 104 G HN 0.981 nan 8.290 nan 0.000 0.535 105 S N -0.640 114.998 115.700 -0.102 0.000 2.419 105 S HA -0.169 4.298 4.470 -0.006 0.000 0.233 105 S C 1.497 176.032 174.600 -0.109 0.000 1.016 105 S CA 1.773 59.893 58.200 -0.133 0.000 0.974 105 S CB -0.235 62.911 63.200 -0.089 0.000 0.786 105 S HN 0.664 nan 8.310 nan 0.000 0.492 106 D N 0.312 120.665 120.400 -0.078 0.000 2.355 106 D HA 0.274 4.911 4.640 -0.006 0.000 0.218 106 D C 1.478 177.739 176.300 -0.065 0.000 1.004 106 D CA 0.669 54.631 54.000 -0.063 0.000 0.880 106 D CB -0.745 40.026 40.800 -0.047 0.000 0.911 106 D HN 0.622 nan 8.370 nan 0.000 0.528 107 G N -0.116 108.639 108.800 -0.075 0.000 2.176 107 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.232 107 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.232 107 G C 0.217 175.088 174.900 -0.048 0.000 0.986 107 G CA -0.205 44.856 45.100 -0.066 0.000 0.643 107 G HN 0.439 nan 8.290 nan 0.000 0.522 108 R N -0.589 119.886 120.500 -0.042 0.000 2.668 108 R HA 0.639 4.975 4.340 -0.006 0.000 0.279 108 R C 0.204 176.486 176.300 -0.029 0.000 0.976 108 R CA -1.092 54.987 56.100 -0.035 0.000 0.978 108 R CB 1.414 31.693 30.300 -0.035 0.000 1.133 108 R HN 0.189 nan 8.270 nan 0.000 0.484 109 L N 2.788 123.993 121.223 -0.029 0.000 2.640 109 L HA -0.110 4.227 4.340 -0.006 0.000 0.280 109 L C 0.270 177.118 176.870 -0.038 0.000 1.229 109 L CA 1.027 55.848 54.840 -0.031 0.000 0.919 109 L CB 0.172 42.208 42.059 -0.039 0.000 1.168 109 L HN 0.694 nan 8.230 nan 0.000 0.496 110 L N 4.161 125.361 121.223 -0.038 0.000 2.362 110 L HA 0.317 4.654 4.340 -0.006 0.000 0.204 110 L C 0.902 177.725 176.870 -0.078 0.000 1.060 110 L CA 0.050 54.866 54.840 -0.040 0.000 0.827 110 L CB 0.057 42.108 42.059 -0.014 0.000 1.027 110 L HN 0.620 nan 8.230 nan 0.000 0.474 111 R N -0.721 119.697 120.500 -0.136 0.000 2.594 111 R HA 0.478 4.814 4.340 -0.006 0.000 0.265 111 R C -1.200 174.830 176.300 -0.451 0.000 1.070 111 R CA -0.385 55.546 56.100 -0.281 0.000 0.909 111 R CB 1.973 32.078 30.300 -0.325 0.000 1.243 111 R HN 0.037 nan 8.270 nan 0.000 0.455 112 G N 2.068 110.624 108.800 -0.408 0.000 2.420 112 G HA2 0.605 4.562 3.960 -0.006 0.000 0.331 112 G HA3 0.605 4.562 3.960 -0.006 0.000 0.331 112 G C -1.651 173.030 174.900 -0.365 0.000 1.168 112 G CA -0.261 44.660 45.100 -0.299 0.000 0.936 112 G HN 0.378 nan 8.290 nan 0.000 0.479 113 Y N -0.447 119.932 120.300 0.132 0.000 2.442 113 Y HA 0.604 5.152 4.550 -0.004 0.000 0.344 113 Y C 0.038 176.033 175.900 0.160 0.000 0.976 113 Y CA -1.023 57.153 58.100 0.127 0.000 1.040 113 Y CB 3.013 41.540 38.460 0.111 0.000 1.228 113 Y HN 0.480 nan 8.280 nan 0.000 0.451 114 Q N 3.256 123.257 119.800 0.335 0.000 3.258 114 Q HA 0.285 4.622 4.340 -0.006 0.000 0.214 114 Q C -1.852 174.395 176.000 0.411 0.000 0.873 114 Q CA -0.535 55.467 55.803 0.332 0.000 0.752 114 Q CB 0.883 29.847 28.738 0.376 0.000 1.396 114 Q HN 0.723 nan 8.270 nan 0.000 0.463 115 Q N 1.616 121.582 119.800 0.276 0.000 2.356 115 Q HA 0.588 4.924 4.340 -0.006 0.000 0.270 115 Q C -1.115 175.043 176.000 0.263 0.000 1.058 115 Q CA -0.927 55.076 55.803 0.333 0.000 0.802 115 Q CB 1.873 30.742 28.738 0.219 0.000 1.303 115 Q HN 0.353 nan 8.270 nan 0.000 0.444 116 Y N 0.282 120.761 120.300 0.298 0.000 2.549 116 Y HA 0.809 5.355 4.550 -0.006 0.000 0.339 116 Y C -0.324 175.746 175.900 0.283 0.000 1.053 116 Y CA -0.783 57.495 58.100 0.296 0.000 1.105 116 Y CB 2.596 41.280 38.460 0.374 0.000 1.258 116 Y HN 0.891 nan 8.280 nan 0.000 0.478 117 A N 1.399 124.465 122.820 0.409 0.000 2.515 117 A HA 0.676 4.992 4.320 -0.006 0.000 0.298 117 A C -2.493 175.274 177.584 0.305 0.000 1.059 117 A CA -0.677 51.553 52.037 0.321 0.000 0.698 117 A CB 1.242 20.355 19.000 0.188 0.000 1.289 117 A HN 0.629 nan 8.150 nan 0.000 0.404 118 Y N 1.310 121.678 120.300 0.112 0.000 2.350 118 Y HA 0.443 4.991 4.550 -0.003 0.000 0.338 118 Y C -0.163 175.730 175.900 -0.011 0.000 0.961 118 Y CA -0.873 57.216 58.100 -0.018 0.000 1.100 118 Y CB 1.181 39.551 38.460 -0.151 0.000 1.179 118 Y HN 0.877 nan 8.280 nan 0.000 0.454 119 D N 4.611 124.735 120.400 -0.459 0.000 2.701 119 D HA -0.194 4.442 4.640 -0.006 0.000 0.235 119 D C 1.168 177.393 176.300 -0.126 0.000 1.155 119 D CA 1.931 55.722 54.000 -0.347 0.000 0.649 119 D CB -1.103 39.419 40.800 -0.463 0.000 1.050 119 D HN 1.258 nan 8.370 nan 0.000 0.425 120 G N -1.776 106.999 108.800 -0.042 0.000 2.148 120 G HA2 -0.349 3.607 3.960 -0.006 0.000 0.254 120 G HA3 -0.349 3.607 3.960 -0.006 0.000 0.254 120 G C 0.427 175.353 174.900 0.044 0.000 0.981 120 G CA 0.434 45.537 45.100 0.006 0.000 0.670 120 G HN 0.618 nan 8.290 nan 0.000 0.528 121 C N 0.908 120.256 119.300 0.080 0.000 2.455 121 C HA 0.578 5.034 4.460 -0.006 0.000 0.320 121 C C 0.191 175.292 174.990 0.186 0.000 1.226 121 C CA -1.377 57.712 59.018 0.118 0.000 1.569 121 C CB 1.445 29.258 27.740 0.121 0.000 2.200 121 C HN 0.461 nan 8.230 nan 0.000 0.491 122 D N 0.713 121.214 120.400 0.167 0.000 2.571 122 D HA -0.014 4.623 4.640 -0.006 0.000 0.231 122 D C -0.011 176.453 176.300 0.272 0.000 1.133 122 D CA 0.708 54.831 54.000 0.205 0.000 0.862 122 D CB 0.600 41.491 40.800 0.152 0.000 1.179 122 D HN 0.742 nan 8.370 nan 0.000 0.474 123 Y N 2.522 122.932 120.300 0.184 0.000 2.740 123 Y HA 0.383 4.930 4.550 -0.005 0.000 0.257 123 Y C 0.178 176.141 175.900 0.104 0.000 1.064 123 Y CA 0.052 58.247 58.100 0.158 0.000 1.351 123 Y CB 0.741 39.314 38.460 0.188 0.000 1.439 123 Y HN 0.420 nan 8.280 nan 0.000 0.488 124 I N 0.634 121.357 120.570 0.255 0.000 2.841 124 I HA 0.642 4.809 4.170 -0.006 0.000 0.298 124 I C -1.885 174.493 176.117 0.435 0.000 1.304 124 I CA -0.961 60.442 61.300 0.172 0.000 1.019 124 I CB 2.072 40.036 38.000 -0.061 0.000 1.282 124 I HN 0.170 nan 8.210 nan 0.000 0.432 125 A N 5.757 128.852 122.820 0.459 0.000 2.549 125 A HA 0.690 5.007 4.320 -0.006 0.000 0.297 125 A C -1.923 175.974 177.584 0.521 0.000 1.061 125 A CA -0.527 51.811 52.037 0.502 0.000 0.690 125 A CB 1.757 20.947 19.000 0.317 0.000 1.287 125 A HN 0.625 nan 8.150 nan 0.000 0.402 126 L N 2.018 123.470 121.223 0.381 0.000 2.319 126 L HA 0.351 4.687 4.340 -0.006 0.000 0.280 126 L C -0.001 176.841 176.870 -0.047 0.000 1.099 126 L CA -0.213 54.570 54.840 -0.095 0.000 0.828 126 L CB 0.136 42.065 42.059 -0.217 0.000 1.150 126 L HN 0.693 nan 8.230 nan 0.000 0.442 127 N N 3.408 122.033 118.700 -0.125 0.000 2.326 127 N HA 0.015 4.751 4.740 -0.006 0.000 0.239 127 N C 0.745 176.212 175.510 -0.072 0.000 1.301 127 N CA -0.139 52.879 53.050 -0.054 0.000 0.909 127 N CB 0.419 38.873 38.487 -0.055 0.000 1.156 127 N HN 0.638 nan 8.380 nan 0.000 0.462 128 E N 0.027 120.203 120.200 -0.039 0.000 2.209 128 E HA -0.223 4.124 4.350 -0.006 0.000 0.196 128 E C 0.583 177.141 176.600 -0.071 0.000 0.993 128 E CA 1.253 57.621 56.400 -0.053 0.000 0.819 128 E CB -0.036 29.645 29.700 -0.031 0.000 0.745 128 E HN 0.580 nan 8.360 nan 0.000 0.477 129 D N 0.353 120.710 120.400 -0.072 0.000 2.348 129 D HA -0.157 4.479 4.640 -0.006 0.000 0.216 129 D C 0.885 177.126 176.300 -0.099 0.000 0.970 129 D CA 0.333 54.288 54.000 -0.074 0.000 0.889 129 D CB -0.332 40.430 40.800 -0.063 0.000 0.912 129 D HN 0.192 nan 8.370 nan 0.000 0.524 130 L N -1.683 119.456 121.223 -0.140 0.000 4.001 130 L HA -0.304 4.033 4.340 -0.006 0.000 0.413 130 L C 1.006 177.760 176.870 -0.194 0.000 1.185 130 L CA 0.802 55.539 54.840 -0.171 0.000 0.963 130 L CB -1.637 40.361 42.059 -0.101 0.000 1.976 130 L HN 0.187 nan 8.230 nan 0.000 0.939 131 K N -1.299 118.969 120.400 -0.221 0.000 2.550 131 K HA 0.156 4.472 4.320 -0.006 0.000 0.205 131 K C 0.816 177.275 176.600 -0.235 0.000 1.429 131 K CA 0.917 57.100 56.287 -0.174 0.000 0.997 131 K CB 1.072 33.523 32.500 -0.082 0.000 1.328 131 K HN 0.468 nan 8.250 nan 0.000 0.546 132 T N -1.754 112.627 114.554 -0.289 0.000 2.940 132 T HA 0.577 4.923 4.350 -0.006 0.000 0.288 132 T C -1.042 173.411 174.700 -0.410 0.000 1.045 132 T CA -0.837 61.124 62.100 -0.231 0.000 1.018 132 T CB 1.237 70.077 68.868 -0.047 0.000 1.151 132 T HN 0.063 nan 8.240 nan 0.000 0.529 133 W N -0.171 121.188 121.300 0.097 0.000 2.781 133 W HA 0.594 5.250 4.660 -0.006 0.000 0.345 133 W C -0.486 176.068 176.519 0.057 0.000 1.085 133 W CA -0.799 56.609 57.345 0.105 0.000 1.198 133 W CB 1.897 31.437 29.460 0.132 0.000 1.423 133 W HN 0.584 nan 8.180 nan 0.000 0.532 134 T N 2.390 117.123 114.554 0.299 0.000 2.788 134 T HA 0.628 4.974 4.350 -0.006 0.000 0.296 134 T C -0.265 174.502 174.700 0.111 0.000 1.009 134 T CA -0.438 61.758 62.100 0.160 0.000 0.949 134 T CB 0.634 69.576 68.868 0.123 0.000 0.946 134 T HN 0.498 nan 8.240 nan 0.000 0.453 135 A N 2.187 125.011 122.820 0.008 0.000 2.301 135 A HA 0.756 5.073 4.320 -0.006 0.000 0.312 135 A C 1.240 178.758 177.584 -0.110 0.000 1.182 135 A CA -0.574 51.383 52.037 -0.135 0.000 0.826 135 A CB 0.550 19.402 19.000 -0.246 0.000 1.134 135 A HN 0.940 nan 8.150 nan 0.000 0.501 136 A N 1.824 124.563 122.820 -0.135 0.000 2.081 136 A HA 0.390 4.706 4.320 -0.006 0.000 0.214 136 A C 0.537 178.084 177.584 -0.061 0.000 1.158 136 A CA 1.411 53.416 52.037 -0.053 0.000 0.724 136 A CB -0.241 18.771 19.000 0.020 0.000 0.826 136 A HN 0.936 nan 8.150 nan 0.000 0.463 137 D N -4.126 116.189 120.400 -0.141 0.000 2.759 137 D HA 0.293 4.930 4.640 -0.006 0.000 0.321 137 D C 0.539 176.710 176.300 -0.215 0.000 1.267 137 D CA -0.660 53.271 54.000 -0.115 0.000 0.933 137 D CB -0.143 40.649 40.800 -0.014 0.000 1.431 137 D HN -0.192 nan 8.370 nan 0.000 0.504 138 M N 0.042 119.519 119.600 -0.206 0.000 2.175 138 M HA 0.050 4.527 4.480 -0.006 0.000 0.264 138 M C 2.025 178.096 176.300 -0.383 0.000 1.063 138 M CA 1.817 56.959 55.300 -0.264 0.000 1.119 138 M CB -1.506 30.962 32.600 -0.220 0.000 1.377 138 M HN 0.686 nan 8.290 nan 0.000 0.415 139 A N 0.439 123.007 122.820 -0.420 0.000 1.877 139 A HA -0.009 4.308 4.320 -0.006 0.000 0.216 139 A C 2.414 179.725 177.584 -0.456 0.000 1.186 139 A CA 2.126 53.876 52.037 -0.479 0.000 0.620 139 A CB -0.938 17.819 19.000 -0.405 0.000 0.822 139 A HN 0.478 nan 8.150 nan 0.000 0.443 140 A N -0.562 121.873 122.820 -0.642 0.000 2.070 140 A HA 0.025 4.341 4.320 -0.006 0.000 0.220 140 A C 2.082 179.261 177.584 -0.675 0.000 1.159 140 A CA 1.295 52.727 52.037 -1.008 0.000 0.656 140 A CB -0.534 17.766 19.000 -1.168 0.000 0.800 140 A HN 0.490 nan 8.150 nan 0.000 0.453 141 L N -0.739 120.150 121.223 -0.558 0.000 2.141 141 L HA -0.142 4.195 4.340 -0.006 0.000 0.209 141 L C 2.328 178.767 176.870 -0.719 0.000 1.094 141 L CA 0.990 55.461 54.840 -0.616 0.000 0.763 141 L CB -0.438 41.333 42.059 -0.480 0.000 0.908 141 L HN 0.397 nan 8.230 nan 0.000 0.437 142 I N -0.686 119.545 120.570 -0.565 0.000 2.226 142 I HA -0.257 3.909 4.170 -0.006 0.000 0.245 142 I C 2.447 178.298 176.117 -0.444 0.000 1.100 142 I CA 1.415 62.438 61.300 -0.462 0.000 1.374 142 I CB -0.543 37.118 38.000 -0.566 0.000 1.057 142 I HN 0.213 nan 8.210 nan 0.000 0.413 143 T N 0.501 114.734 114.554 -0.535 0.000 2.777 143 T HA -0.214 4.133 4.350 -0.006 0.000 0.266 143 T C 1.911 176.077 174.700 -0.891 0.000 1.040 143 T CA 1.419 63.055 62.100 -0.774 0.000 1.141 143 T CB -0.188 68.141 68.868 -0.899 0.000 0.868 143 T HN 0.291 nan 8.240 nan 0.000 0.444 144 K N 0.456 120.422 120.400 -0.723 0.000 2.032 144 K HA -0.196 4.121 4.320 -0.006 0.000 0.209 144 K C 2.076 178.532 176.600 -0.239 0.000 1.048 144 K CA 1.718 57.688 56.287 -0.529 0.000 0.927 144 K CB -0.221 32.039 32.500 -0.400 0.000 0.712 144 K HN 0.590 nan 8.250 nan 0.000 0.441 145 H N -0.516 118.432 119.070 -0.204 0.000 2.423 145 H HA -0.064 4.489 4.556 -0.005 0.000 0.297 145 H C 2.143 177.423 175.328 -0.080 0.000 1.075 145 H CA 1.097 57.082 56.048 -0.105 0.000 1.342 145 H CB 0.180 29.878 29.762 -0.108 0.000 1.395 145 H HN 0.204 nan 8.280 nan 0.000 0.530 146 K N 0.571 120.945 120.400 -0.043 0.000 2.025 146 K HA -0.169 4.148 4.320 -0.006 0.000 0.207 146 K C 1.569 178.250 176.600 0.135 0.000 1.049 146 K CA 1.315 57.598 56.287 -0.007 0.000 0.933 146 K CB -0.031 32.405 32.500 -0.107 0.000 0.714 146 K HN 0.269 nan 8.250 nan 0.000 0.438 147 W N 1.949 123.141 121.300 -0.180 0.000 2.402 147 W HA -0.056 4.600 4.660 -0.006 0.000 0.286 147 W C 1.893 178.418 176.519 0.010 0.000 1.221 147 W CA 0.711 57.938 57.345 -0.196 0.000 1.257 147 W CB -0.617 28.475 29.460 -0.613 0.000 1.120 147 W HN 0.303 nan 8.180 nan 0.000 0.551 148 E N -0.418 119.943 120.200 0.267 0.000 2.047 148 E HA -0.203 4.144 4.350 -0.006 0.000 0.191 148 E C 2.155 178.871 176.600 0.193 0.000 0.987 148 E CA 1.127 57.701 56.400 0.291 0.000 0.799 148 E CB -0.255 29.604 29.700 0.265 0.000 0.752 148 E HN 0.132 nan 8.360 nan 0.000 0.449 149 Q N -0.266 119.620 119.800 0.142 0.000 2.226 149 Q HA -0.074 4.262 4.340 -0.006 0.000 0.204 149 Q C 1.783 177.841 176.000 0.097 0.000 0.975 149 Q CA 1.240 57.100 55.803 0.096 0.000 0.866 149 Q CB 0.001 28.779 28.738 0.066 0.000 0.915 149 Q HN 0.213 nan 8.270 nan 0.000 0.440 150 A N -0.467 122.426 122.820 0.123 0.000 2.308 150 A HA 0.391 4.708 4.320 -0.006 0.000 0.217 150 A C 1.309 178.950 177.584 0.096 0.000 1.216 150 A CA 0.687 52.783 52.037 0.099 0.000 0.864 150 A CB 0.022 19.084 19.000 0.103 0.000 0.902 150 A HN 0.355 nan 8.150 nan 0.000 0.499 151 G N 0.308 109.189 108.800 0.135 0.000 2.198 151 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.257 151 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.257 151 G C 0.568 175.548 174.900 0.133 0.000 1.042 151 G CA 0.938 46.119 45.100 0.135 0.000 0.791 151 G HN 0.592 nan 8.290 nan 0.000 0.502 152 E N 0.248 120.541 120.200 0.155 0.000 2.110 152 E HA 0.093 4.439 4.350 -0.006 0.000 0.193 152 E C 2.680 179.428 176.600 0.247 0.000 0.988 152 E CA 2.339 58.772 56.400 0.056 0.000 0.804 152 E CB -0.532 28.976 29.700 -0.320 0.000 0.745 152 E HN 1.037 nan 8.360 nan 0.000 0.458 153 A N 0.908 123.993 122.820 0.443 0.000 1.908 153 A HA -0.255 4.061 4.320 -0.006 0.000 0.218 153 A C 2.241 179.865 177.584 0.067 0.000 1.181 153 A CA 1.784 53.926 52.037 0.176 0.000 0.627 153 A CB -0.744 18.243 19.000 -0.021 0.000 0.818 153 A HN 0.461 nan 8.150 nan 0.000 0.445 154 E N -0.347 119.904 120.200 0.086 0.000 2.038 154 E HA -0.268 4.079 4.350 -0.006 0.000 0.195 154 E C 2.334 178.969 176.600 0.060 0.000 1.000 154 E CA 1.442 57.875 56.400 0.056 0.000 0.803 154 E CB -0.206 29.530 29.700 0.059 0.000 0.750 154 E HN 0.591 nan 8.360 nan 0.000 0.448 155 R N 0.228 120.766 120.500 0.064 0.000 2.091 155 R HA -0.137 4.200 4.340 -0.006 0.000 0.238 155 R C 2.642 178.999 176.300 0.095 0.000 1.136 155 R CA 1.254 57.390 56.100 0.061 0.000 0.959 155 R CB -0.243 30.069 30.300 0.021 0.000 0.856 155 R HN 0.248 nan 8.270 nan 0.000 0.437 156 L N 0.086 121.366 121.223 0.095 0.000 2.093 156 L HA -0.151 4.186 4.340 -0.006 0.000 0.208 156 L C 2.859 179.826 176.870 0.162 0.000 1.085 156 L CA 1.253 56.179 54.840 0.143 0.000 0.755 156 L CB -0.345 41.791 42.059 0.128 0.000 0.904 156 L HN 0.253 nan 8.230 nan 0.000 0.435 157 R N 0.008 120.557 120.500 0.082 0.000 2.073 157 R HA -0.199 4.138 4.340 -0.006 0.000 0.234 157 R C 2.323 178.665 176.300 0.069 0.000 1.134 157 R CA 1.502 57.632 56.100 0.051 0.000 0.952 157 R CB -0.272 30.034 30.300 0.011 0.000 0.850 157 R HN 0.349 nan 8.270 nan 0.000 0.433 158 A N 0.260 123.129 122.820 0.082 0.000 1.883 158 A HA -0.260 4.057 4.320 -0.006 0.000 0.217 158 A C 2.063 179.709 177.584 0.103 0.000 1.186 158 A CA 1.639 53.722 52.037 0.077 0.000 0.624 158 A CB -1.064 17.984 19.000 0.081 0.000 0.822 158 A HN 0.659 nan 8.150 nan 0.000 0.444 159 Y N 0.504 120.837 120.300 0.056 0.000 2.145 159 Y HA -0.178 4.369 4.550 -0.006 0.000 0.286 159 Y C 1.951 177.913 175.900 0.103 0.000 1.145 159 Y CA 2.015 60.166 58.100 0.086 0.000 1.148 159 Y CB -0.321 38.192 38.460 0.087 0.000 0.981 159 Y HN 0.215 nan 8.280 nan 0.000 0.507 160 L N -0.048 121.214 121.223 0.065 0.000 2.056 160 L HA -0.176 4.161 4.340 -0.006 0.000 0.207 160 L C 2.358 179.187 176.870 -0.068 0.000 1.078 160 L CA 1.789 56.620 54.840 -0.015 0.000 0.749 160 L CB -0.529 41.595 42.059 0.108 0.000 0.901 160 L HN 0.243 nan 8.230 nan 0.000 0.433 161 E N -0.415 119.764 120.200 -0.034 0.000 2.152 161 E HA -0.079 4.267 4.350 -0.006 0.000 0.192 161 E C 1.870 178.440 176.600 -0.050 0.000 0.983 161 E CA 0.839 57.217 56.400 -0.037 0.000 0.818 161 E CB 0.030 29.718 29.700 -0.020 0.000 0.758 161 E HN 0.544 nan 8.360 nan 0.000 0.467 162 G N -0.044 108.719 108.800 -0.061 0.000 2.534 162 G HA2 -0.083 3.874 3.960 -0.006 0.000 0.220 162 G HA3 -0.083 3.874 3.960 -0.006 0.000 0.220 162 G C 1.424 176.273 174.900 -0.085 0.000 1.699 162 G CA 0.486 45.550 45.100 -0.059 0.000 0.769 162 G HN 0.060 nan 8.290 nan 0.000 0.632 163 T N 0.722 115.228 114.554 -0.079 0.000 2.592 163 T HA -0.313 4.034 4.350 -0.006 0.000 0.267 163 T C 2.300 176.981 174.700 -0.031 0.000 1.060 163 T CA 1.814 63.901 62.100 -0.020 0.000 1.167 163 T CB -0.851 68.049 68.868 0.054 0.000 0.863 163 T HN 0.365 nan 8.240 nan 0.000 0.431 164 c N 1.076 119.441 118.600 -0.391 0.000 2.413 164 c HA -0.080 4.487 4.570 -0.006 0.000 0.276 164 c C 2.826 176.945 174.090 0.048 0.000 1.236 164 c CA 0.919 57.128 56.329 -0.201 0.000 1.735 164 c CB -1.291 41.021 42.510 -0.330 0.000 2.031 164 c HN 0.440 nan 8.230 nan 0.000 0.474 165 V N 0.888 120.790 119.914 -0.019 0.000 2.343 165 V HA -0.201 3.916 4.120 -0.006 0.000 0.247 165 V C 2.382 178.463 176.094 -0.021 0.000 1.051 165 V CA 2.416 64.718 62.300 0.004 0.000 1.036 165 V CB -0.866 30.941 31.823 -0.027 0.000 0.654 165 V HN 0.613 nan 8.190 nan 0.000 0.451 166 E N -1.045 119.110 120.200 -0.075 0.000 2.118 166 E HA -0.264 4.083 4.350 -0.006 0.000 0.195 166 E C 2.034 178.473 176.600 -0.270 0.000 0.992 166 E CA 1.796 58.083 56.400 -0.189 0.000 0.804 166 E CB -0.245 29.296 29.700 -0.264 0.000 0.741 166 E HN 0.727 nan 8.360 nan 0.000 0.458 167 W N 0.632 121.841 121.300 -0.151 0.000 2.418 167 W HA -0.079 4.578 4.660 -0.004 0.000 0.292 167 W C 2.154 178.418 176.519 -0.425 0.000 1.213 167 W CA -0.010 57.135 57.345 -0.334 0.000 1.283 167 W CB -0.274 29.103 29.460 -0.137 0.000 1.119 167 W HN 0.109 nan 8.180 nan 0.000 0.542 168 L N 1.184 122.486 121.223 0.131 0.000 2.012 168 L HA -0.182 4.155 4.340 -0.006 0.000 0.210 168 L C 2.295 179.199 176.870 0.057 0.000 1.073 168 L CA 1.907 56.856 54.840 0.182 0.000 0.748 168 L CB -1.009 41.160 42.059 0.183 0.000 0.891 168 L HN -0.067 nan 8.230 nan 0.000 0.431 169 R N -0.775 119.709 120.500 -0.027 0.000 2.082 169 R HA -0.219 4.117 4.340 -0.006 0.000 0.234 169 R C 2.456 178.700 176.300 -0.093 0.000 1.136 169 R CA 1.990 58.055 56.100 -0.059 0.000 0.935 169 R CB -0.540 29.702 30.300 -0.097 0.000 0.842 169 R HN 0.356 nan 8.270 nan 0.000 0.430 170 R N -0.129 120.256 120.500 -0.192 0.000 2.119 170 R HA -0.228 4.108 4.340 -0.006 0.000 0.246 170 R C 1.872 178.133 176.300 -0.066 0.000 1.146 170 R CA 1.847 57.823 56.100 -0.207 0.000 0.962 170 R CB -0.272 29.793 30.300 -0.391 0.000 0.863 170 R HN 0.252 nan 8.270 nan 0.000 0.442 171 Y N 0.496 120.855 120.300 0.098 0.000 2.220 171 Y HA -0.097 4.451 4.550 -0.004 0.000 0.291 171 Y C 2.159 177.961 175.900 -0.164 0.000 1.129 171 Y CA 0.844 59.001 58.100 0.095 0.000 1.161 171 Y CB -0.589 37.899 38.460 0.047 0.000 0.997 171 Y HN 0.022 nan 8.280 nan 0.000 0.522 172 L N -0.073 121.151 121.223 0.001 0.000 2.079 172 L HA -0.267 4.070 4.340 -0.006 0.000 0.210 172 L C 2.402 179.173 176.870 -0.165 0.000 1.081 172 L CA 1.452 56.221 54.840 -0.119 0.000 0.752 172 L CB -0.481 41.591 42.059 0.021 0.000 0.896 172 L HN 0.174 nan 8.230 nan 0.000 0.433 173 K N -0.122 120.222 120.400 -0.093 0.000 2.063 173 K HA -0.149 4.168 4.320 -0.006 0.000 0.208 173 K C 1.790 178.330 176.600 -0.101 0.000 1.048 173 K CA 1.276 57.514 56.287 -0.081 0.000 0.928 173 K CB -0.399 32.070 32.500 -0.051 0.000 0.713 173 K HN 0.412 nan 8.250 nan 0.000 0.442 174 N N -0.126 118.527 118.700 -0.079 0.000 2.331 174 N HA -0.080 4.657 4.740 -0.006 0.000 0.180 174 N C 1.505 176.815 175.510 -0.334 0.000 1.019 174 N CA 1.304 54.344 53.050 -0.016 0.000 0.881 174 N CB 0.174 38.847 38.487 0.309 0.000 0.972 174 N HN 0.348 nan 8.380 nan 0.000 0.435 175 G N -0.559 107.705 108.800 -0.893 0.000 4.008 175 G HA2 -0.036 3.921 3.960 -0.006 0.000 0.278 175 G HA3 -0.036 3.921 3.960 -0.006 0.000 0.278 175 G C 0.983 175.398 174.900 -0.809 0.000 1.021 175 G CA -0.271 43.960 45.100 -1.449 0.000 0.833 175 G HN 0.084 nan 8.290 nan 0.000 0.454 176 N N 1.925 120.357 118.700 -0.446 0.000 2.166 176 N HA -0.108 4.629 4.740 -0.006 0.000 0.186 176 N C 2.430 177.845 175.510 -0.159 0.000 1.019 176 N CA 1.431 54.342 53.050 -0.231 0.000 0.856 176 N CB -0.051 38.388 38.487 -0.080 0.000 0.993 176 N HN 0.278 nan 8.380 nan 0.000 0.426 177 A N -0.235 122.493 122.820 -0.154 0.000 1.908 177 A HA -0.145 4.172 4.320 -0.006 0.000 0.218 177 A C 2.374 179.923 177.584 -0.058 0.000 1.181 177 A CA 2.255 54.245 52.037 -0.078 0.000 0.627 177 A CB -1.145 17.818 19.000 -0.063 0.000 0.818 177 A HN 0.410 nan 8.150 nan 0.000 0.445 178 T N 0.204 114.691 114.554 -0.111 0.000 2.857 178 T HA -0.007 4.339 4.350 -0.006 0.000 0.266 178 T C 1.765 176.484 174.700 0.031 0.000 1.048 178 T CA 1.337 63.425 62.100 -0.020 0.000 1.139 178 T CB -0.334 68.550 68.868 0.026 0.000 0.874 178 T HN 0.359 nan 8.240 nan 0.000 0.455 179 L N 0.565 121.761 121.223 -0.045 0.000 2.141 179 L HA 0.035 4.371 4.340 -0.006 0.000 0.209 179 L C 2.116 179.023 176.870 0.062 0.000 1.094 179 L CA 0.935 55.788 54.840 0.022 0.000 0.763 179 L CB -0.510 41.480 42.059 -0.114 0.000 0.908 179 L HN 0.250 nan 8.230 nan 0.000 0.437 180 L N -0.708 120.536 121.223 0.035 0.000 2.552 180 L HA -0.025 4.312 4.340 -0.006 0.000 0.227 180 L C 1.496 178.433 176.870 0.111 0.000 1.146 180 L CA -0.029 54.848 54.840 0.062 0.000 0.858 180 L CB -0.415 41.669 42.059 0.041 0.000 0.969 180 L HN 0.199 nan 8.230 nan 0.000 0.451 181 R N 1.389 121.976 120.500 0.145 0.000 2.623 181 R HA 0.118 4.454 4.340 -0.006 0.000 0.271 181 R C -0.364 176.121 176.300 0.309 0.000 1.043 181 R CA 0.467 56.673 56.100 0.177 0.000 1.083 181 R CB 0.608 30.982 30.300 0.124 0.000 0.974 181 R HN 0.088 nan 8.270 nan 0.000 0.436 182 T N -0.083 114.637 114.554 0.277 0.000 2.909 182 T HA 0.353 4.700 4.350 -0.006 0.000 0.299 182 T C -1.185 173.707 174.700 0.320 0.000 1.073 182 T CA -1.106 61.212 62.100 0.365 0.000 0.999 182 T CB 2.034 71.064 68.868 0.271 0.000 1.098 182 T HN 0.461 nan 8.240 nan 0.000 0.477 183 D N 1.850 122.483 120.400 0.390 0.000 2.481 183 D HA 0.409 5.046 4.640 -0.006 0.000 0.246 183 D C -0.351 176.086 176.300 0.228 0.000 1.109 183 D CA -0.388 53.771 54.000 0.264 0.000 0.845 183 D CB 2.175 43.122 40.800 0.245 0.000 1.160 183 D HN 0.525 nan 8.370 nan 0.000 0.534 184 S N 2.815 118.612 115.700 0.162 0.000 2.576 184 S HA 0.264 4.731 4.470 -0.006 0.000 0.276 184 S C -2.066 172.570 174.600 0.059 0.000 1.339 184 S CA -0.838 57.422 58.200 0.099 0.000 1.039 184 S CB 0.821 64.082 63.200 0.101 0.000 0.902 184 S HN 0.361 nan 8.310 nan 0.000 0.516 185 P HA 0.265 nan 4.420 nan 0.000 0.275 185 P C -1.141 176.215 177.300 0.094 0.000 1.228 185 P CA -0.600 62.546 63.100 0.078 0.000 0.786 185 P CB 0.538 32.167 31.700 -0.118 0.000 0.927 186 K N 1.326 121.818 120.400 0.153 0.000 2.235 186 K HA 0.721 5.037 4.320 -0.006 0.000 0.266 186 K C -0.165 176.555 176.600 0.199 0.000 0.980 186 K CA -0.729 55.637 56.287 0.131 0.000 0.849 186 K CB 1.760 34.326 32.500 0.108 0.000 1.098 186 K HN 0.543 nan 8.250 nan 0.000 0.445 187 A N 3.021 125.949 122.820 0.180 0.000 2.413 187 A HA 0.837 5.153 4.320 -0.006 0.000 0.307 187 A C -1.004 176.766 177.584 0.310 0.000 1.087 187 A CA -0.589 51.594 52.037 0.243 0.000 0.750 187 A CB 1.254 20.320 19.000 0.111 0.000 1.296 187 A HN 0.949 nan 8.150 nan 0.000 0.423 188 H N -1.368 117.821 119.070 0.198 0.000 2.981 188 H HA 0.658 5.210 4.556 -0.006 0.000 0.327 188 H C -2.273 173.257 175.328 0.337 0.000 1.342 188 H CA -0.914 55.256 56.048 0.203 0.000 1.123 188 H CB 0.699 30.553 29.762 0.153 0.000 1.851 188 H HN 0.516 nan 8.280 nan 0.000 0.531 189 V N 2.133 122.237 119.914 0.316 0.000 2.417 189 V HA 0.408 4.525 4.120 -0.006 0.000 0.291 189 V C 0.424 176.826 176.094 0.513 0.000 1.024 189 V CA -0.230 62.310 62.300 0.400 0.000 0.861 189 V CB 1.440 33.583 31.823 0.534 0.000 0.985 189 V HN 1.015 nan 8.190 nan 0.000 0.436 190 T N 0.787 115.579 114.554 0.397 0.000 2.945 190 T HA 0.520 4.867 4.350 -0.006 0.000 0.286 190 T C -0.618 173.986 174.700 -0.161 0.000 1.025 190 T CA -0.632 61.617 62.100 0.249 0.000 1.039 190 T CB 1.764 70.834 68.868 0.337 0.000 1.068 190 T HN 0.675 nan 8.240 nan 0.000 0.497 191 H N 1.384 119.992 119.070 -0.771 0.000 2.505 191 H HA 0.362 4.915 4.556 -0.006 0.000 0.338 191 H C -0.983 173.754 175.328 -0.985 0.000 1.057 191 H CA -0.496 54.934 56.048 -1.029 0.000 1.202 191 H CB 0.892 29.630 29.762 -1.707 0.000 1.466 191 H HN 0.766 nan 8.280 nan 0.000 0.499 192 H N 2.298 121.124 119.070 -0.407 0.000 2.717 192 H HA 0.157 4.710 4.556 -0.005 0.000 0.366 192 H C 0.027 175.206 175.328 -0.249 0.000 1.132 192 H CA -0.729 55.190 56.048 -0.215 0.000 1.180 192 H CB 2.088 31.732 29.762 -0.197 0.000 1.678 192 H HN 0.625 nan 8.280 nan 0.000 0.537 193 S N 3.152 118.845 115.700 -0.012 0.000 2.603 193 S HA 0.505 4.972 4.470 -0.006 0.000 0.268 193 S C 0.222 174.788 174.600 -0.057 0.000 1.317 193 S CA -0.649 57.528 58.200 -0.038 0.000 1.012 193 S CB 1.513 64.713 63.200 0.001 0.000 0.926 193 S HN 0.597 nan 8.310 nan 0.000 0.539 194 R N 0.395 120.852 120.500 -0.072 0.000 2.855 194 R HA 0.490 4.827 4.340 -0.006 0.000 0.266 194 R C -3.085 173.184 176.300 -0.052 0.000 1.034 194 R CA -2.357 53.700 56.100 -0.072 0.000 0.944 194 R CB 0.993 31.231 30.300 -0.103 0.000 1.219 194 R HN 0.429 nan 8.270 nan 0.000 0.474 195 P HA -0.005 nan 4.420 nan 0.000 0.263 195 P C -0.569 176.710 177.300 -0.036 0.000 1.195 195 P CA 0.659 63.738 63.100 -0.035 0.000 0.762 195 P CB 0.333 32.014 31.700 -0.032 0.000 0.799 196 E N 1.583 121.767 120.200 -0.027 0.000 3.964 196 E HA -0.253 4.093 4.350 -0.006 0.000 0.215 196 E C 0.188 176.769 176.600 -0.031 0.000 1.473 196 E CA 1.214 57.599 56.400 -0.025 0.000 2.344 196 E CB -1.023 28.663 29.700 -0.024 0.000 2.114 196 E HN 0.683 nan 8.360 nan 0.000 0.475 197 D N 0.970 121.352 120.400 -0.030 0.000 2.422 197 D HA -0.081 4.555 4.640 -0.006 0.000 0.245 197 D C 0.058 176.326 176.300 -0.054 0.000 1.102 197 D CA 1.239 55.219 54.000 -0.034 0.000 0.981 197 D CB -0.054 40.730 40.800 -0.028 0.000 0.877 197 D HN 0.042 nan 8.370 nan 0.000 0.522 198 K N 0.171 120.528 120.400 -0.071 0.000 2.221 198 K HA 0.662 4.979 4.320 -0.006 0.000 0.243 198 K C -0.089 176.424 176.600 -0.145 0.000 0.968 198 K CA -1.137 55.084 56.287 -0.111 0.000 0.846 198 K CB 2.625 35.057 32.500 -0.113 0.000 1.141 198 K HN 0.066 nan 8.250 nan 0.000 0.434 199 V N -2.379 117.399 119.914 -0.226 0.000 3.049 199 V HA 0.627 4.744 4.120 -0.006 0.000 0.309 199 V C -0.545 175.304 176.094 -0.408 0.000 1.148 199 V CA -0.733 61.365 62.300 -0.336 0.000 0.990 199 V CB 2.013 33.547 31.823 -0.481 0.000 1.039 199 V HN 0.642 nan 8.190 nan 0.000 0.430 200 T N 4.501 118.805 114.554 -0.415 0.000 2.771 200 T HA 0.690 5.037 4.350 -0.006 0.000 0.281 200 T C -0.410 174.035 174.700 -0.425 0.000 0.982 200 T CA -0.242 61.633 62.100 -0.375 0.000 0.978 200 T CB 0.931 69.649 68.868 -0.251 0.000 0.930 200 T HN 0.643 nan 8.240 nan 0.000 0.447 201 L N 3.547 124.471 121.223 -0.499 0.000 2.296 201 L HA 0.616 4.953 4.340 -0.006 0.000 0.286 201 L C 0.291 177.070 176.870 -0.152 0.000 1.023 201 L CA -0.831 53.775 54.840 -0.391 0.000 0.812 201 L CB 1.570 43.261 42.059 -0.614 0.000 1.223 201 L HN 0.401 nan 8.230 nan 0.000 0.421 202 R N 2.518 123.089 120.500 0.119 0.000 2.437 202 R HA 0.450 4.786 4.340 -0.006 0.000 0.310 202 R C -1.313 175.141 176.300 0.257 0.000 0.955 202 R CA -0.434 55.720 56.100 0.090 0.000 0.851 202 R CB 1.713 31.853 30.300 -0.266 0.000 1.161 202 R HN 0.701 nan 8.270 nan 0.000 0.446 203 c N 6.530 125.314 118.600 0.306 0.000 2.273 203 c HA 0.549 5.115 4.570 -0.006 0.000 0.328 203 c C -1.035 173.057 174.090 0.003 0.000 1.275 203 c CA -0.630 55.779 56.329 0.132 0.000 1.704 203 c CB -0.606 41.823 42.510 -0.135 0.000 2.326 203 c HN 0.869 nan 8.230 nan 0.000 0.517 204 W N 4.371 125.664 121.300 -0.012 0.000 2.520 204 W HA 0.615 5.270 4.660 -0.009 0.000 0.323 204 W C -0.014 176.584 176.519 0.131 0.000 1.062 204 W CA -0.426 56.961 57.345 0.070 0.000 1.215 204 W CB 1.364 30.778 29.460 -0.076 0.000 1.340 204 W HN 0.896 nan 8.180 nan 0.000 0.516 205 A N 4.620 127.717 122.820 0.461 0.000 2.311 205 A HA 0.881 5.198 4.320 -0.006 0.000 0.306 205 A C -1.350 176.613 177.584 0.631 0.000 1.189 205 A CA -0.575 51.690 52.037 0.382 0.000 0.791 205 A CB 0.487 19.552 19.000 0.108 0.000 1.172 205 A HN 0.692 nan 8.150 nan 0.000 0.481 206 L N 1.262 122.801 121.223 0.526 0.000 2.371 206 L HA 0.746 5.082 4.340 -0.006 0.000 0.262 206 L C 1.162 178.213 176.870 0.302 0.000 1.006 206 L CA -0.323 54.762 54.840 0.409 0.000 0.818 206 L CB 2.102 44.338 42.059 0.295 0.000 1.354 206 L HN 1.210 nan 8.230 nan 0.000 0.415 207 G N 1.392 110.258 108.800 0.110 0.000 2.198 207 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.260 207 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.260 207 G C -0.244 174.720 174.900 0.108 0.000 1.025 207 G CA 0.659 45.789 45.100 0.051 0.000 0.769 207 G HN 0.546 nan 8.290 nan 0.000 0.507 208 F N -1.479 118.522 119.950 0.085 0.000 2.403 208 F HA 0.868 5.392 4.527 -0.004 0.000 0.326 208 F C -0.169 175.801 175.800 0.283 0.000 1.081 208 F CA -2.633 55.382 58.000 0.024 0.000 1.041 208 F CB 1.133 39.942 39.000 -0.319 0.000 1.234 208 F HN 0.198 nan 8.300 nan 0.000 0.503 209 Y N 2.520 123.057 120.300 0.395 0.000 2.480 209 Y HA 0.456 5.002 4.550 -0.007 0.000 0.329 209 Y C -2.931 173.280 175.900 0.519 0.000 1.127 209 Y CA -2.346 56.027 58.100 0.454 0.000 1.037 209 Y CB 2.210 40.837 38.460 0.277 0.000 1.320 209 Y HN 0.525 nan 8.280 nan 0.000 0.446 210 P HA 0.180 nan 4.420 nan 0.000 0.293 210 P C -0.091 177.201 177.300 -0.014 0.000 1.298 210 P CA 0.535 63.207 63.100 -0.714 0.000 0.757 210 P CB 0.846 32.154 31.700 -0.654 0.000 1.262 211 A N -1.078 121.514 122.820 -0.380 0.000 2.014 211 A HA -0.056 4.260 4.320 -0.006 0.000 0.218 211 A C 0.673 178.268 177.584 0.019 0.000 1.163 211 A CA 0.976 52.737 52.037 -0.460 0.000 0.652 211 A CB -1.165 17.019 19.000 -1.359 0.000 0.808 211 A HN 0.428 nan 8.150 nan 0.000 0.449 212 D N -0.132 120.236 120.400 -0.052 0.000 2.450 212 D HA 0.404 5.041 4.640 -0.006 0.000 0.247 212 D C -0.401 175.919 176.300 0.033 0.000 1.162 212 D CA 0.930 54.906 54.000 -0.040 0.000 0.879 212 D CB 0.820 41.556 40.800 -0.108 0.000 1.163 212 D HN 0.406 nan 8.370 nan 0.000 0.472 213 I N 0.571 121.147 120.570 0.009 0.000 3.021 213 I HA 0.228 4.394 4.170 -0.006 0.000 0.305 213 I C -1.362 174.740 176.117 -0.026 0.000 1.434 213 I CA -0.331 60.955 61.300 -0.024 0.000 0.969 213 I CB 2.283 40.105 38.000 -0.297 0.000 1.328 213 I HN 0.125 nan 8.210 nan 0.000 0.486 214 T N 5.785 120.349 114.554 0.016 0.000 2.928 214 T HA 0.576 4.923 4.350 -0.006 0.000 0.296 214 T C -1.052 173.722 174.700 0.124 0.000 1.000 214 T CA -0.412 61.714 62.100 0.042 0.000 0.989 214 T CB 1.362 70.225 68.868 -0.008 0.000 1.005 214 T HN 0.285 nan 8.240 nan 0.000 0.442 215 L N 3.561 124.824 121.223 0.067 0.000 2.341 215 L HA 0.792 5.128 4.340 -0.006 0.000 0.278 215 L C 0.366 177.283 176.870 0.078 0.000 1.005 215 L CA -0.831 54.043 54.840 0.057 0.000 0.818 215 L CB 2.020 44.081 42.059 0.003 0.000 1.259 215 L HN 0.776 nan 8.230 nan 0.000 0.418 216 T N -2.154 112.453 114.554 0.088 0.000 2.903 216 T HA 0.594 4.941 4.350 -0.006 0.000 0.299 216 T C -1.413 173.316 174.700 0.048 0.000 1.093 216 T CA -0.702 61.469 62.100 0.118 0.000 1.002 216 T CB 1.575 70.539 68.868 0.160 0.000 1.127 216 T HN 0.418 nan 8.240 nan 0.000 0.488 217 W N 0.853 122.261 121.300 0.179 0.000 2.632 217 W HA 0.611 5.267 4.660 -0.007 0.000 0.328 217 W C -0.048 176.593 176.519 0.204 0.000 1.044 217 W CA -0.570 56.910 57.345 0.224 0.000 1.225 217 W CB 2.192 31.766 29.460 0.190 0.000 1.396 217 W HN 0.684 nan 8.180 nan 0.000 0.499 218 Q N 2.485 122.595 119.800 0.516 0.000 2.377 218 Q HA 0.571 4.907 4.340 -0.006 0.000 0.271 218 Q C -1.538 174.632 176.000 0.284 0.000 1.077 218 Q CA -1.391 54.593 55.803 0.303 0.000 0.820 218 Q CB 2.835 31.663 28.738 0.152 0.000 1.347 218 Q HN 0.331 nan 8.270 nan 0.000 0.444 219 L N 3.407 124.700 121.223 0.115 0.000 2.316 219 L HA 0.411 4.748 4.340 -0.006 0.000 0.280 219 L C -1.016 175.832 176.870 -0.038 0.000 1.006 219 L CA -0.146 54.628 54.840 -0.111 0.000 0.836 219 L CB 0.900 42.867 42.059 -0.154 0.000 1.221 219 L HN 0.591 nan 8.230 nan 0.000 0.418 220 N N 4.705 123.386 118.700 -0.032 0.000 2.669 220 N HA -0.227 4.509 4.740 -0.006 0.000 0.266 220 N C 1.092 176.613 175.510 0.019 0.000 1.024 220 N CA 1.287 54.338 53.050 0.002 0.000 0.766 220 N CB -1.096 37.394 38.487 0.004 0.000 0.898 220 N HN 1.235 nan 8.380 nan 0.000 0.548 221 G N -0.789 108.034 108.800 0.038 0.000 2.267 221 G HA2 -0.374 3.583 3.960 -0.006 0.000 0.257 221 G HA3 -0.374 3.583 3.960 -0.006 0.000 0.257 221 G C -0.111 174.795 174.900 0.011 0.000 0.998 221 G CA 0.720 45.835 45.100 0.025 0.000 0.620 221 G HN 0.694 nan 8.290 nan 0.000 0.529 222 E N 1.190 121.403 120.200 0.023 0.000 2.156 222 E HA 0.461 4.808 4.350 -0.006 0.000 0.279 222 E C 0.036 176.663 176.600 0.046 0.000 0.965 222 E CA -0.579 55.836 56.400 0.024 0.000 0.789 222 E CB 0.539 30.255 29.700 0.027 0.000 1.098 222 E HN 0.459 nan 8.360 nan 0.000 0.397 223 E N 3.402 123.619 120.200 0.028 0.000 2.384 223 E HA 0.083 4.429 4.350 -0.006 0.000 0.266 223 E C -0.367 176.287 176.600 0.090 0.000 1.012 223 E CA 0.076 56.510 56.400 0.056 0.000 0.901 223 E CB 0.831 30.541 29.700 0.016 0.000 0.967 223 E HN 0.435 nan 8.360 nan 0.000 0.435 224 L N 3.832 125.145 121.223 0.149 0.000 2.357 224 L HA 0.317 4.654 4.340 -0.006 0.000 0.273 224 L C 0.922 177.857 176.870 0.109 0.000 1.080 224 L CA -0.197 54.729 54.840 0.143 0.000 0.803 224 L CB 0.858 43.040 42.059 0.205 0.000 1.174 224 L HN 0.624 nan 8.230 nan 0.000 0.443 225 I N -0.308 120.307 120.570 0.075 0.000 3.650 225 I HA -0.031 4.135 4.170 -0.006 0.000 0.261 225 I C 1.887 178.027 176.117 0.039 0.000 1.154 225 I CA -0.040 61.291 61.300 0.051 0.000 1.418 225 I CB 0.070 38.089 38.000 0.032 0.000 1.539 225 I HN 0.689 nan 8.210 nan 0.000 0.449 226 Q N 1.561 121.380 119.800 0.032 0.000 1.803 226 Q HA -0.243 4.094 4.340 -0.006 0.000 0.284 226 Q C 0.869 176.872 176.000 0.005 0.000 1.004 226 Q CA 1.726 57.539 55.803 0.016 0.000 0.889 226 Q CB -0.356 28.390 28.738 0.014 0.000 0.949 226 Q HN 0.387 nan 8.270 nan 0.000 0.418 227 D N 0.231 120.627 120.400 -0.006 0.000 2.389 227 D HA -0.044 4.592 4.640 -0.006 0.000 0.250 227 D C 0.180 176.451 176.300 -0.049 0.000 1.136 227 D CA 0.574 54.550 54.000 -0.042 0.000 0.945 227 D CB 0.001 40.756 40.800 -0.076 0.000 0.890 227 D HN 0.181 nan 8.370 nan 0.000 0.525 228 M N 0.230 119.828 119.600 -0.003 0.000 2.274 228 M HA 0.261 4.738 4.480 -0.006 0.000 0.344 228 M C 0.285 176.606 176.300 0.035 0.000 1.161 228 M CA 0.044 55.362 55.300 0.030 0.000 1.126 228 M CB 1.655 34.304 32.600 0.081 0.000 1.522 228 M HN -0.150 nan 8.290 nan 0.000 0.461 229 E N 2.323 122.569 120.200 0.076 0.000 2.290 229 E HA 0.634 4.980 4.350 -0.006 0.000 0.274 229 E C -2.072 174.546 176.600 0.030 0.000 0.889 229 E CA -0.413 56.027 56.400 0.066 0.000 0.760 229 E CB 2.122 31.907 29.700 0.143 0.000 1.206 229 E HN 0.639 nan 8.360 nan 0.000 0.419 230 L N 3.576 124.703 121.223 -0.160 0.000 2.388 230 L HA 0.623 4.960 4.340 -0.006 0.000 0.264 230 L C -0.430 176.094 176.870 -0.576 0.000 0.998 230 L CA -1.194 53.446 54.840 -0.334 0.000 0.817 230 L CB 2.059 44.019 42.059 -0.165 0.000 1.338 230 L HN 0.422 nan 8.230 nan 0.000 0.414 231 V N -2.039 117.366 119.914 -0.849 0.000 2.850 231 V HA 0.539 4.656 4.120 -0.006 0.000 0.315 231 V C -0.108 175.764 176.094 -0.369 0.000 1.064 231 V CA -1.005 60.880 62.300 -0.691 0.000 0.979 231 V CB 1.603 32.859 31.823 -0.945 0.000 1.039 231 V HN 0.579 nan 8.190 nan 0.000 0.452 232 E N 1.162 121.228 120.200 -0.222 0.000 2.398 232 E HA 0.203 4.549 4.350 -0.006 0.000 0.263 232 E C 0.198 176.758 176.600 -0.066 0.000 1.046 232 E CA 0.051 56.381 56.400 -0.117 0.000 0.908 232 E CB 0.787 30.443 29.700 -0.074 0.000 0.963 232 E HN 0.833 nan 8.360 nan 0.000 0.431 233 T N 3.652 118.203 114.554 -0.005 0.000 2.934 233 T HA 0.126 4.472 4.350 -0.006 0.000 0.306 233 T C 0.607 175.378 174.700 0.118 0.000 1.042 233 T CA 0.242 62.399 62.100 0.094 0.000 1.145 233 T CB 0.159 69.083 68.868 0.094 0.000 0.982 233 T HN 0.347 nan 8.240 nan 0.000 0.544 234 R N 3.126 123.746 120.500 0.201 0.000 2.795 234 R HA 0.556 4.892 4.340 -0.006 0.000 0.275 234 R C -3.299 173.167 176.300 0.277 0.000 0.981 234 R CA -2.519 53.709 56.100 0.214 0.000 0.917 234 R CB 1.509 31.884 30.300 0.124 0.000 1.202 234 R HN 0.269 nan 8.270 nan 0.000 0.469 235 P HA 0.072 nan 4.420 nan 0.000 0.276 235 P C 0.076 177.285 177.300 -0.152 0.000 1.235 235 P CA -0.055 62.947 63.100 -0.164 0.000 0.772 235 P CB 1.629 33.267 31.700 -0.103 0.000 0.871 236 A N 3.557 126.223 122.820 -0.256 0.000 2.066 236 A HA 0.216 4.533 4.320 -0.006 0.000 0.218 236 A C 1.729 179.239 177.584 -0.124 0.000 1.157 236 A CA 1.541 53.494 52.037 -0.140 0.000 0.670 236 A CB -1.247 17.662 19.000 -0.152 0.000 0.804 236 A HN 0.689 nan 8.150 nan 0.000 0.453 237 G N -0.220 108.474 108.800 -0.176 0.000 2.213 237 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.226 237 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.226 237 G C 0.337 175.159 174.900 -0.130 0.000 0.992 237 G CA 0.803 45.827 45.100 -0.127 0.000 0.632 237 G HN 0.824 nan 8.290 nan 0.000 0.511 238 D N -0.270 120.037 120.400 -0.154 0.000 2.402 238 D HA 0.461 5.097 4.640 -0.006 0.000 0.216 238 D C 1.701 177.903 176.300 -0.163 0.000 1.128 238 D CA 0.662 54.583 54.000 -0.131 0.000 0.833 238 D CB -0.135 40.602 40.800 -0.104 0.000 0.971 238 D HN 1.565 nan 8.370 nan 0.000 0.503 239 G N -0.090 108.572 108.800 -0.230 0.000 2.232 239 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.226 239 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.226 239 G C 0.558 175.269 174.900 -0.315 0.000 0.996 239 G CA 0.273 45.230 45.100 -0.239 0.000 0.626 239 G HN 0.790 nan 8.290 nan 0.000 0.509 240 T N -1.226 113.116 114.554 -0.354 0.000 2.910 240 T HA 0.804 5.151 4.350 -0.006 0.000 0.279 240 T C -0.046 174.188 174.700 -0.776 0.000 0.989 240 T CA -0.669 61.227 62.100 -0.340 0.000 0.968 240 T CB 2.054 70.828 68.868 -0.158 0.000 1.135 240 T HN 0.375 nan 8.240 nan 0.000 0.562 241 F N -0.353 119.314 119.950 -0.471 0.000 2.618 241 F HA 0.640 5.163 4.527 -0.007 0.000 0.332 241 F C 0.440 175.696 175.800 -0.906 0.000 1.061 241 F CA -0.985 56.607 58.000 -0.679 0.000 0.974 241 F CB 2.209 40.771 39.000 -0.729 0.000 1.310 241 F HN 0.570 nan 8.300 nan 0.000 0.491 242 Q N 0.773 120.468 119.800 -0.174 0.000 2.456 242 Q HA 0.638 4.975 4.340 -0.006 0.000 0.283 242 Q C -1.501 174.757 176.000 0.429 0.000 1.084 242 Q CA -1.302 54.627 55.803 0.211 0.000 0.801 242 Q CB 3.824 32.726 28.738 0.272 0.000 1.434 242 Q HN 0.534 nan 8.270 nan 0.000 0.419 243 K N 1.205 121.921 120.400 0.527 0.000 2.610 243 K HA 0.486 4.802 4.320 -0.006 0.000 0.278 243 K C -2.045 174.702 176.600 0.244 0.000 0.964 243 K CA -0.605 55.852 56.287 0.283 0.000 0.859 243 K CB 1.877 34.541 32.500 0.273 0.000 1.434 243 K HN 0.756 nan 8.250 nan 0.000 0.410 244 W N 0.826 122.058 121.300 -0.113 0.000 3.118 244 W HA 0.825 5.480 4.660 -0.009 0.000 0.328 244 W C -1.963 174.441 176.519 -0.192 0.000 1.239 244 W CA -1.066 56.080 57.345 -0.331 0.000 1.176 244 W CB 1.355 30.217 29.460 -0.997 0.000 1.433 244 W HN 0.703 nan 8.180 nan 0.000 0.562 245 A N 2.018 125.073 122.820 0.392 0.000 2.455 245 A HA 0.759 5.076 4.320 -0.006 0.000 0.300 245 A C -0.806 177.154 177.584 0.626 0.000 1.040 245 A CA -0.417 51.877 52.037 0.429 0.000 0.697 245 A CB 1.700 20.872 19.000 0.286 0.000 1.265 245 A HN 0.973 nan 8.150 nan 0.000 0.407 246 S N 0.103 116.090 115.700 0.479 0.000 2.632 246 S HA 0.895 5.362 4.470 -0.006 0.000 0.289 246 S C -0.559 173.941 174.600 -0.166 0.000 1.115 246 S CA -0.167 58.119 58.200 0.144 0.000 0.889 246 S CB 1.414 64.611 63.200 -0.005 0.000 1.116 246 S HN 2.083 nan 8.310 nan 0.000 0.486 247 V N -1.355 118.219 119.914 -0.566 0.000 2.888 247 V HA 0.808 4.925 4.120 -0.006 0.000 0.309 247 V C -0.850 174.916 176.094 -0.548 0.000 1.114 247 V CA -0.913 61.037 62.300 -0.584 0.000 0.940 247 V CB 1.311 32.607 31.823 -0.878 0.000 1.021 247 V HN 0.813 nan 8.190 nan 0.000 0.426 248 V N 4.450 124.132 119.914 -0.387 0.000 2.383 248 V HA 0.708 4.825 4.120 -0.006 0.000 0.275 248 V C 0.303 176.164 176.094 -0.387 0.000 1.036 248 V CA 0.058 62.153 62.300 -0.342 0.000 0.889 248 V CB 1.210 32.907 31.823 -0.211 0.000 0.985 248 V HN 1.141 nan 8.190 nan 0.000 0.459 249 V N 3.797 123.443 119.914 -0.447 0.000 3.126 249 V HA 0.801 4.918 4.120 -0.006 0.000 0.314 249 V C -2.928 173.023 176.094 -0.238 0.000 1.138 249 V CA -2.986 59.057 62.300 -0.429 0.000 1.034 249 V CB 2.308 33.633 31.823 -0.831 0.000 1.075 249 V HN 0.620 nan 8.190 nan 0.000 0.442 250 P HA 0.315 nan 4.420 nan 0.000 0.275 250 P C -0.534 176.724 177.300 -0.070 0.000 1.227 250 P CA -0.287 62.761 63.100 -0.087 0.000 0.781 250 P CB 0.520 32.181 31.700 -0.064 0.000 0.906 251 L N 2.974 124.166 121.223 -0.052 0.000 2.499 251 L HA 0.303 4.639 4.340 -0.006 0.000 0.273 251 L C 1.373 178.256 176.870 0.022 0.000 1.195 251 L CA 1.966 56.801 54.840 -0.008 0.000 0.882 251 L CB -0.990 41.069 42.059 -0.000 0.000 1.133 251 L HN 0.789 nan 8.230 nan 0.000 0.483 252 G N 3.188 112.031 108.800 0.073 0.000 2.234 252 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.235 252 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.235 252 G C 0.783 175.758 174.900 0.124 0.000 0.997 252 G CA 0.263 45.421 45.100 0.096 0.000 0.623 252 G HN 0.555 nan 8.290 nan 0.000 0.514 253 K N 0.643 121.091 120.400 0.081 0.000 2.498 253 K HA 0.351 4.668 4.320 -0.006 0.000 0.207 253 K C 1.447 178.269 176.600 0.370 0.000 1.033 253 K CA 0.280 56.616 56.287 0.082 0.000 1.138 253 K CB 0.673 33.061 32.500 -0.186 0.000 0.860 253 K HN 0.456 nan 8.250 nan 0.000 0.490 254 E N 0.858 121.258 120.200 0.334 0.000 2.118 254 E HA -0.160 4.186 4.350 -0.006 0.000 0.195 254 E C 1.353 178.276 176.600 0.537 0.000 0.992 254 E CA 1.113 57.747 56.400 0.390 0.000 0.804 254 E CB 0.108 30.060 29.700 0.420 0.000 0.741 254 E HN 0.124 nan 8.360 nan 0.000 0.458 255 Q N -0.681 119.419 119.800 0.499 0.000 2.515 255 Q HA -0.057 4.280 4.340 -0.006 0.000 0.212 255 Q C 0.614 176.807 176.000 0.323 0.000 0.970 255 Q CA 0.677 56.705 55.803 0.375 0.000 0.941 255 Q CB 0.035 28.911 28.738 0.229 0.000 0.998 255 Q HN 0.493 nan 8.270 nan 0.000 0.518 256 Y N -1.400 119.022 120.300 0.203 0.000 2.466 256 Y HA 0.095 4.641 4.550 -0.006 0.000 0.272 256 Y C -0.119 175.681 175.900 -0.168 0.000 1.169 256 Y CA -0.329 57.761 58.100 -0.017 0.000 1.285 256 Y CB 0.295 38.665 38.460 -0.150 0.000 1.078 256 Y HN -0.031 nan 8.280 nan 0.000 0.523 257 Y N -0.579 119.932 120.300 0.352 0.000 2.485 257 Y HA 0.550 5.097 4.550 -0.005 0.000 0.345 257 Y C 0.295 176.488 175.900 0.488 0.000 0.998 257 Y CA -1.656 56.687 58.100 0.404 0.000 1.059 257 Y CB 1.818 40.483 38.460 0.342 0.000 1.234 257 Y HN -0.180 nan 8.280 nan 0.000 0.461 258 T N -1.318 113.618 114.554 0.636 0.000 2.916 258 T HA 0.480 4.827 4.350 -0.006 0.000 0.298 258 T C -1.043 173.738 174.700 0.135 0.000 1.031 258 T CA -0.807 61.499 62.100 0.345 0.000 0.993 258 T CB 1.008 69.991 68.868 0.191 0.000 1.045 258 T HN 0.850 nan 8.240 nan 0.000 0.454 259 c N 4.008 122.343 118.600 -0.442 0.000 2.365 259 c HA 0.644 5.210 4.570 -0.006 0.000 0.351 259 c C -0.357 173.442 174.090 -0.484 0.000 1.240 259 c CA -0.268 55.568 56.329 -0.823 0.000 2.062 259 c CB -0.532 41.222 42.510 -1.260 0.000 2.387 259 c HN 1.014 nan 8.230 nan 0.000 0.537 260 H N 3.722 122.599 119.070 -0.322 0.000 2.609 260 H HA 0.503 5.056 4.556 -0.006 0.000 0.344 260 H C -1.000 174.153 175.328 -0.292 0.000 1.040 260 H CA -0.425 55.453 56.048 -0.282 0.000 1.216 260 H CB 1.917 31.591 29.762 -0.148 0.000 1.529 260 H HN 0.513 nan 8.280 nan 0.000 0.519 261 V N 4.705 124.417 119.914 -0.336 0.000 2.409 261 V HA 0.198 4.315 4.120 -0.006 0.000 0.291 261 V C -0.984 174.916 176.094 -0.322 0.000 1.020 261 V CA -0.786 61.380 62.300 -0.223 0.000 0.848 261 V CB 0.680 32.404 31.823 -0.165 0.000 0.990 261 V HN 0.580 nan 8.190 nan 0.000 0.430 262 Y N 3.693 123.977 120.300 -0.027 0.000 2.328 262 Y HA 0.741 5.288 4.550 -0.006 0.000 0.337 262 Y C -0.029 175.874 175.900 0.005 0.000 0.966 262 Y CA -0.591 57.505 58.100 -0.008 0.000 1.136 262 Y CB 1.487 39.937 38.460 -0.017 0.000 1.170 262 Y HN 0.804 nan 8.280 nan 0.000 0.470 263 H N 1.422 120.509 119.070 0.028 0.000 3.029 263 H HA 0.167 4.719 4.556 -0.006 0.000 0.358 263 H C 0.355 175.693 175.328 0.017 0.000 1.129 263 H CA -0.812 55.223 56.048 -0.021 0.000 1.230 263 H CB 1.662 31.363 29.762 -0.102 0.000 1.827 263 H HN 0.702 nan 8.280 nan 0.000 0.530 264 Q N 2.405 121.931 119.800 -0.456 0.000 2.443 264 Q HA -0.051 4.286 4.340 -0.006 0.000 0.213 264 Q C 0.923 176.908 176.000 -0.024 0.000 0.982 264 Q CA 1.548 57.225 55.803 -0.209 0.000 0.894 264 Q CB 0.123 28.715 28.738 -0.244 0.000 0.947 264 Q HN 0.718 nan 8.270 nan 0.000 0.480 265 G N 0.876 109.785 108.800 0.182 0.000 2.838 265 G HA2 0.172 4.128 3.960 -0.006 0.000 0.210 265 G HA3 0.172 4.128 3.960 -0.006 0.000 0.210 265 G C 0.415 175.427 174.900 0.186 0.000 1.153 265 G CA -0.400 44.861 45.100 0.268 0.000 0.778 265 G HN 0.156 nan 8.290 nan 0.000 0.539 266 L N 1.420 122.743 121.223 0.166 0.000 2.371 266 L HA 0.232 4.569 4.340 -0.006 0.000 0.272 266 L C -0.582 176.323 176.870 0.058 0.000 1.124 266 L CA -1.636 53.259 54.840 0.092 0.000 0.816 266 L CB 1.569 43.667 42.059 0.065 0.000 1.129 266 L HN -0.023 nan 8.230 nan 0.000 0.448 267 P HA -0.123 nan 4.420 nan 0.000 0.218 267 P C -0.267 177.047 177.300 0.023 0.000 1.149 267 P CA 1.190 64.308 63.100 0.031 0.000 0.817 267 P CB 0.262 31.975 31.700 0.023 0.000 0.785 268 E N -1.482 118.725 120.200 0.013 0.000 2.401 268 E HA 0.455 4.801 4.350 -0.006 0.000 0.280 268 E C -3.274 173.304 176.600 -0.036 0.000 1.039 268 E CA -2.545 53.856 56.400 0.002 0.000 0.814 268 E CB 0.602 30.301 29.700 -0.002 0.000 1.275 268 E HN -0.253 nan 8.360 nan 0.000 0.448 269 P HA 0.014 nan 4.420 nan 0.000 0.265 269 P C -0.650 176.514 177.300 -0.226 0.000 1.187 269 P CA 0.204 63.161 63.100 -0.237 0.000 0.766 269 P CB 0.367 31.832 31.700 -0.391 0.000 0.820 270 L N 2.325 123.387 121.223 -0.268 0.000 2.350 270 L HA 0.380 4.717 4.340 -0.006 0.000 0.275 270 L C 0.523 177.194 176.870 -0.332 0.000 1.099 270 L CA 0.028 54.734 54.840 -0.223 0.000 0.808 270 L CB 0.860 42.821 42.059 -0.164 0.000 1.149 270 L HN 0.297 nan 8.230 nan 0.000 0.442 271 T N 4.659 119.031 114.554 -0.304 0.000 2.840 271 T HA 0.659 5.006 4.350 -0.006 0.000 0.287 271 T C -0.513 174.022 174.700 -0.275 0.000 0.991 271 T CA -0.477 61.353 62.100 -0.449 0.000 0.964 271 T CB 1.078 69.717 68.868 -0.382 0.000 0.954 271 T HN 0.438 nan 8.240 nan 0.000 0.438 272 L N 1.473 122.532 121.223 -0.274 0.000 2.415 272 L HA 0.929 5.266 4.340 -0.006 0.000 0.256 272 L C -0.716 176.133 176.870 -0.034 0.000 1.010 272 L CA -1.580 53.191 54.840 -0.116 0.000 0.826 272 L CB 2.298 44.319 42.059 -0.062 0.000 1.405 272 L HN 0.609 nan 8.230 nan 0.000 0.410 273 R N -0.101 120.451 120.500 0.087 0.000 2.836 273 R HA 0.394 4.731 4.340 -0.006 0.000 0.269 273 R C -1.348 175.144 176.300 0.321 0.000 1.010 273 R CA -0.861 55.390 56.100 0.251 0.000 0.930 273 R CB 1.507 31.942 30.300 0.226 0.000 1.218 273 R HN 0.908 nan 8.270 nan 0.000 0.473 274 W N 2.682 124.141 121.300 0.265 0.000 2.417 274 W HA 0.061 4.718 4.660 -0.005 0.000 0.332 274 W C -1.277 175.335 176.519 0.155 0.000 1.413 274 W CA 0.434 57.917 57.345 0.230 0.000 1.299 274 W CB 0.721 30.338 29.460 0.262 0.000 1.304 274 W HN 0.651 nan 8.180 nan 0.000 0.565 275 E N 7.100 126.842 120.200 -0.763 0.000 2.182 275 E HA 0.235 4.582 4.350 -0.006 0.000 0.258 275 E C -1.957 173.870 176.600 -1.288 0.000 0.879 275 E CA -1.732 54.192 56.400 -0.793 0.000 0.754 275 E CB 1.527 31.019 29.700 -0.346 0.000 1.162 275 E HN 0.279 nan 8.360 nan 0.000 0.419 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.708 63.100 -0.653 0.000 0.800 276 P CB 0.000 31.538 31.700 -0.269 0.000 0.726