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 1ztv_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHMIRLGL TSFSEHDYLT GKKRSTLYEY ASHLPLVEMD TAYYGIPPKE DATA SEQUENCE RVAEWVKAVP ENFRFVMKVY SGISCQGEWQ TYYASEEEMI TAFLESMAPL DATA SEQUENCE IESKKLFAFL VQFSGTFGCT KENVAYLQKI RHWFKDLPIA IELRNNSWYQ DATA SEQUENCE PNFVKQMLQF MKENQFSLVI VDEPQIPTNP VPFYPYVTNP NLVLFRFHGR DATA SEQUENCE NAAGWLANDA EWRKKRTLYH YNTQEIADLS EAVLKMSQEA KEVGVIFNNN DATA SEQUENCE SGGDAAENAL QMQKVLNLSY DDLNPKQLD 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.310 175.328 -0.029 0.000 0.993 -3 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 -3 H CB 0.000 29.765 29.762 0.004 0.000 1.292 -2 H N 1.606 120.679 119.070 0.005 0.000 2.517 -2 H HA 0.486 5.034 4.556 -0.014 0.000 0.317 -2 H C 0.012 175.273 175.328 -0.110 0.000 1.080 -2 H CA -0.683 55.297 56.048 -0.113 0.000 1.301 -2 H CB 0.321 30.011 29.762 -0.121 0.000 1.425 -2 H HN 0.739 nan 8.280 nan 0.000 0.471 -1 H N 0.072 119.117 119.070 -0.043 0.000 2.467 -1 H HA 0.343 4.891 4.556 -0.013 0.000 0.331 -1 H C 0.323 175.606 175.328 -0.074 0.000 1.120 -1 H CA -0.544 55.425 56.048 -0.132 0.000 1.270 -1 H CB 0.076 29.789 29.762 -0.082 0.000 1.466 -1 H HN 0.930 nan 8.280 nan 0.000 0.504 0 H N 2.097 121.252 119.070 0.142 0.000 2.897 0 H HA 0.166 4.713 4.556 -0.014 0.000 0.347 0 H C -0.418 175.014 175.328 0.173 0.000 1.068 0 H CA -0.356 55.755 56.048 0.104 0.000 1.426 0 H CB 0.687 30.496 29.762 0.079 0.000 1.410 0 H HN 0.553 nan 8.280 nan 0.000 0.597 1 M N 2.942 122.710 119.600 0.279 0.000 2.501 1 M HA 0.463 4.935 4.480 -0.014 0.000 0.293 1 M C -1.687 174.718 176.300 0.175 0.000 1.192 1 M CA -0.788 54.651 55.300 0.233 0.000 0.886 1 M CB 2.412 35.111 32.600 0.164 0.000 1.710 1 M HN 0.594 nan 8.290 nan 0.000 0.457 2 I N 2.973 123.625 120.570 0.138 0.000 2.530 2 I HA 0.532 4.694 4.170 -0.014 0.000 0.297 2 I C -0.699 175.449 176.117 0.052 0.000 1.011 2 I CA -0.854 60.504 61.300 0.096 0.000 1.107 2 I CB 2.049 40.092 38.000 0.071 0.000 1.285 2 I HN 0.659 nan 8.210 nan 0.000 0.436 3 R N 6.257 126.761 120.500 0.006 0.000 2.502 3 R HA 0.618 4.950 4.340 -0.014 0.000 0.300 3 R C -1.469 174.775 176.300 -0.093 0.000 0.984 3 R CA -0.785 55.272 56.100 -0.071 0.000 0.882 3 R CB 2.240 32.447 30.300 -0.154 0.000 1.180 3 R HN 0.493 nan 8.270 nan 0.000 0.444 4 L N 2.097 123.288 121.223 -0.052 0.000 2.295 4 L HA 0.729 5.061 4.340 -0.014 0.000 0.285 4 L C 0.631 177.486 176.870 -0.025 0.000 1.035 4 L CA -0.578 54.264 54.840 0.005 0.000 0.806 4 L CB 1.808 43.895 42.059 0.048 0.000 1.214 4 L HN 0.764 nan 8.230 nan 0.000 0.426 5 G N 2.879 111.691 108.800 0.019 0.000 2.766 5 G HA2 0.818 4.770 3.960 -0.014 0.000 0.288 5 G HA3 0.818 4.770 3.960 -0.014 0.000 0.288 5 G C -1.377 173.584 174.900 0.102 0.000 1.408 5 G CA -0.622 44.498 45.100 0.034 0.000 0.852 5 G HN 0.377 nan 8.290 nan 0.000 0.487 6 L N -0.473 120.818 121.223 0.114 0.000 2.303 6 L HA 0.632 4.964 4.340 -0.014 0.000 0.256 6 L C 0.190 177.095 176.870 0.058 0.000 1.034 6 L CA -1.162 53.712 54.840 0.057 0.000 0.832 6 L CB 2.502 44.425 42.059 -0.227 0.000 1.403 6 L HN 0.680 nan 8.230 nan 0.000 0.419 7 T N -1.637 112.992 114.554 0.126 0.000 2.771 7 T HA 0.553 4.895 4.350 -0.014 0.000 0.291 7 T C -0.027 174.785 174.700 0.187 0.000 0.954 7 T CA -0.506 61.662 62.100 0.113 0.000 1.045 7 T CB 1.163 70.086 68.868 0.091 0.000 0.917 7 T HN 0.673 nan 8.240 nan 0.000 0.484 8 S N 1.137 116.869 115.700 0.052 0.000 3.547 8 S HA -0.156 4.306 4.470 -0.014 0.000 0.832 8 S C 0.260 174.871 174.600 0.017 0.000 1.254 8 S CA 0.489 58.651 58.200 -0.064 0.000 0.991 8 S CB -0.912 62.213 63.200 -0.125 0.000 0.544 8 S HN 1.202 nan 8.310 nan 0.000 0.369 9 F N -0.743 119.165 119.950 -0.070 0.000 2.727 9 F HA 0.320 4.838 4.527 -0.016 0.000 0.302 9 F C 1.826 177.736 175.800 0.183 0.000 1.107 9 F CA 0.469 58.404 58.000 -0.108 0.000 1.277 9 F CB -0.658 38.091 39.000 -0.417 0.000 1.079 9 F HN 0.488 nan 8.300 nan 0.000 0.594 10 S N 0.904 116.490 115.700 -0.189 0.000 2.371 10 S HA -0.150 4.312 4.470 -0.014 0.000 0.221 10 S C 1.652 176.256 174.600 0.006 0.000 1.036 10 S CA 0.880 59.058 58.200 -0.036 0.000 0.965 10 S CB -0.878 62.185 63.200 -0.230 0.000 0.845 10 S HN 0.587 nan 8.310 nan 0.000 0.475 11 E N 1.980 122.099 120.200 -0.135 0.000 2.512 11 E HA -0.123 4.219 4.350 -0.014 0.000 0.195 11 E C -0.323 176.134 176.600 -0.237 0.000 1.083 11 E CA 0.261 56.544 56.400 -0.194 0.000 0.873 11 E CB -0.644 28.901 29.700 -0.258 0.000 0.897 11 E HN 0.643 nan 8.360 nan 0.000 0.514 12 H N 2.503 121.628 119.070 0.093 0.000 2.745 12 H HA 0.067 4.615 4.556 -0.014 0.000 0.235 12 H C 0.108 175.496 175.328 0.100 0.000 1.815 12 H CA 0.509 56.630 56.048 0.122 0.000 1.321 12 H CB -0.045 29.829 29.762 0.186 0.000 1.716 12 H HN 0.353 nan 8.280 nan 0.000 0.546 13 D N -0.389 120.089 120.400 0.130 0.000 2.378 13 D HA -0.212 4.420 4.640 -0.014 0.000 0.222 13 D C 1.754 178.112 176.300 0.097 0.000 0.980 13 D CA 0.427 54.482 54.000 0.091 0.000 0.907 13 D CB -0.111 40.725 40.800 0.059 0.000 0.899 13 D HN 0.376 nan 8.370 nan 0.000 0.527 14 Y N 1.707 122.021 120.300 0.024 0.000 2.109 14 Y HA -0.031 4.511 4.550 -0.014 0.000 0.285 14 Y C 1.917 177.780 175.900 -0.062 0.000 1.131 14 Y CA 1.696 59.793 58.100 -0.006 0.000 1.121 14 Y CB -0.428 38.040 38.460 0.012 0.000 0.987 14 Y HN 0.150 nan 8.280 nan 0.000 0.495 15 L N -1.879 119.252 121.223 -0.153 0.000 2.599 15 L HA 0.178 4.510 4.340 -0.014 0.000 0.230 15 L C 0.918 177.393 176.870 -0.658 0.000 1.141 15 L CA 1.276 55.857 54.840 -0.431 0.000 0.877 15 L CB -0.304 41.573 42.059 -0.302 0.000 1.009 15 L HN 0.168 nan 8.230 nan 0.000 0.447 16 T N -1.059 113.290 114.554 -0.343 0.000 3.058 16 T HA 0.412 4.754 4.350 -0.014 0.000 0.247 16 T C 1.336 175.973 174.700 -0.104 0.000 0.987 16 T CA 0.622 62.581 62.100 -0.235 0.000 1.062 16 T CB 0.761 69.606 68.868 -0.038 0.000 1.048 16 T HN 0.507 nan 8.240 nan 0.000 0.468 17 G N 1.395 110.150 108.800 -0.076 0.000 2.349 17 G HA2 -0.063 3.889 3.960 -0.014 0.000 0.213 17 G HA3 -0.063 3.889 3.960 -0.014 0.000 0.213 17 G C 0.375 175.277 174.900 0.004 0.000 1.044 17 G CA 0.282 45.359 45.100 -0.038 0.000 0.633 17 G HN 0.882 nan 8.290 nan 0.000 0.506 18 K N 0.800 121.214 120.400 0.024 0.000 2.218 18 K HA 0.829 5.141 4.320 -0.014 0.000 0.276 18 K C 1.412 178.039 176.600 0.045 0.000 1.022 18 K CA 1.252 57.563 56.287 0.040 0.000 0.946 18 K CB 0.380 32.914 32.500 0.057 0.000 1.000 18 K HN 1.460 nan 8.250 nan 0.000 0.468 19 K N 1.386 121.807 120.400 0.036 0.000 1.991 19 K HA -0.115 4.196 4.320 -0.014 0.000 0.212 19 K C 1.503 178.123 176.600 0.034 0.000 1.049 19 K CA 2.027 58.331 56.287 0.029 0.000 0.932 19 K CB -0.370 32.142 32.500 0.019 0.000 0.717 19 K HN 0.726 nan 8.250 nan 0.000 0.441 20 R N 0.890 121.416 120.500 0.045 0.000 2.294 20 R HA 0.370 4.702 4.340 -0.014 0.000 0.319 20 R C -1.099 175.266 176.300 0.108 0.000 0.984 20 R CA -0.153 55.984 56.100 0.062 0.000 0.861 20 R CB 1.280 31.611 30.300 0.053 0.000 1.104 20 R HN 0.418 nan 8.270 nan 0.000 0.451 21 S N 1.877 117.674 115.700 0.161 0.000 2.537 21 S HA 0.342 4.804 4.470 -0.014 0.000 0.301 21 S C -0.284 174.523 174.600 0.347 0.000 1.092 21 S CA -0.859 57.478 58.200 0.230 0.000 1.048 21 S CB 1.863 65.218 63.200 0.258 0.000 1.053 21 S HN 0.738 nan 8.310 nan 0.000 0.501 22 T N -0.275 114.459 114.554 0.301 0.000 2.847 22 T HA 0.360 4.702 4.350 -0.014 0.000 0.279 22 T C 1.095 175.888 174.700 0.155 0.000 0.984 22 T CA -0.712 61.560 62.100 0.287 0.000 0.988 22 T CB 0.323 69.302 68.868 0.185 0.000 1.040 22 T HN 0.310 nan 8.240 nan 0.000 0.528 23 L N 0.347 121.360 121.223 -0.350 0.000 2.141 23 L HA 0.072 4.404 4.340 -0.014 0.000 0.209 23 L C 2.171 178.899 176.870 -0.238 0.000 1.094 23 L CA 1.502 55.872 54.840 -0.784 0.000 0.763 23 L CB -1.397 39.986 42.059 -1.127 0.000 0.908 23 L HN 0.834 nan 8.230 nan 0.000 0.437 24 Y N 0.624 120.821 120.300 -0.172 0.000 2.145 24 Y HA -0.240 4.301 4.550 -0.015 0.000 0.286 24 Y C 2.458 178.341 175.900 -0.029 0.000 1.145 24 Y CA 2.207 60.243 58.100 -0.106 0.000 1.148 24 Y CB -0.096 38.330 38.460 -0.058 0.000 0.981 24 Y HN 0.336 nan 8.280 nan 0.000 0.507 25 E N -1.191 119.166 120.200 0.262 0.000 2.085 25 E HA -0.303 4.039 4.350 -0.014 0.000 0.194 25 E C 1.929 178.681 176.600 0.254 0.000 0.994 25 E CA 1.565 58.115 56.400 0.250 0.000 0.801 25 E CB -0.501 29.352 29.700 0.255 0.000 0.743 25 E HN 0.645 nan 8.360 nan 0.000 0.453 26 Y N 0.856 121.213 120.300 0.095 0.000 2.181 26 Y HA -0.177 4.365 4.550 -0.012 0.000 0.288 26 Y C 1.969 177.890 175.900 0.035 0.000 1.146 26 Y CA 1.493 59.659 58.100 0.110 0.000 1.164 26 Y CB -0.183 38.342 38.460 0.109 0.000 0.982 26 Y HN -0.029 nan 8.280 nan 0.000 0.515 27 A N -0.736 122.080 122.820 -0.007 0.000 2.252 27 A HA 0.065 4.377 4.320 -0.014 0.000 0.207 27 A C 1.882 179.289 177.584 -0.295 0.000 1.194 27 A CA 0.846 52.733 52.037 -0.249 0.000 0.809 27 A CB -1.045 17.492 19.000 -0.772 0.000 0.814 27 A HN 0.504 nan 8.150 nan 0.000 0.482 28 S N -2.217 113.315 115.700 -0.280 0.000 2.577 28 S HA 0.164 4.626 4.470 -0.014 0.000 0.219 28 S C 0.966 175.251 174.600 -0.525 0.000 0.962 28 S CA 0.390 58.362 58.200 -0.380 0.000 0.921 28 S CB -0.382 62.591 63.200 -0.379 0.000 0.789 28 S HN 0.662 nan 8.310 nan 0.000 0.497 29 H N 0.050 118.998 119.070 -0.204 0.000 2.545 29 H HA 0.549 5.097 4.556 -0.014 0.000 0.251 29 H C 0.013 175.208 175.328 -0.223 0.000 0.934 29 H CA -0.033 55.888 56.048 -0.212 0.000 1.116 29 H CB 0.445 30.055 29.762 -0.255 0.000 1.439 29 H HN 0.209 nan 8.280 nan 0.000 0.445 30 L N 1.486 122.599 121.223 -0.183 0.000 2.333 30 L HA 0.355 4.687 4.340 -0.014 0.000 0.263 30 L C -1.866 175.031 176.870 0.045 0.000 1.014 30 L CA -1.891 52.866 54.840 -0.139 0.000 0.820 30 L CB 2.849 44.746 42.059 -0.270 0.000 1.352 30 L HN -0.016 nan 8.230 nan 0.000 0.421 31 P HA 0.144 nan 4.420 nan 0.000 0.261 31 P C -0.478 176.475 177.300 -0.579 0.000 1.268 31 P CA 0.223 63.284 63.100 -0.065 0.000 0.833 31 P CB 0.944 32.601 31.700 -0.072 0.000 1.231 32 L N -0.555 120.361 121.223 -0.511 0.000 2.424 32 L HA 0.736 5.068 4.340 -0.014 0.000 0.258 32 L C -1.588 175.093 176.870 -0.316 0.000 0.995 32 L CA -1.071 53.356 54.840 -0.687 0.000 0.821 32 L CB 2.591 44.378 42.059 -0.454 0.000 1.383 32 L HN -0.288 nan 8.230 nan 0.000 0.410 33 V N 2.735 122.420 119.914 -0.381 0.000 3.077 33 V HA 0.519 4.631 4.120 -0.014 0.000 0.299 33 V C -1.401 174.635 176.094 -0.096 0.000 1.276 33 V CA -0.417 61.812 62.300 -0.119 0.000 0.993 33 V CB 2.251 34.001 31.823 -0.121 0.000 1.076 33 V HN 0.958 nan 8.190 nan 0.000 0.434 34 E N 5.574 125.752 120.200 -0.035 0.000 2.204 34 E HA 0.672 5.013 4.350 -0.014 0.000 0.276 34 E C -1.189 175.437 176.600 0.043 0.000 0.974 34 E CA -0.719 55.690 56.400 0.014 0.000 0.815 34 E CB 1.676 31.374 29.700 -0.003 0.000 1.119 34 E HN 0.711 nan 8.360 nan 0.000 0.393 35 M N 3.606 123.253 119.600 0.079 0.000 2.259 35 M HA 0.240 4.712 4.480 -0.014 0.000 0.304 35 M C -1.155 175.212 176.300 0.112 0.000 1.019 35 M CA -0.721 54.606 55.300 0.045 0.000 0.922 35 M CB 1.934 34.495 32.600 -0.066 0.000 1.600 35 M HN 0.430 nan 8.290 nan 0.000 0.433 36 D N 0.856 121.336 120.400 0.134 0.000 2.424 36 D HA 0.091 4.723 4.640 -0.014 0.000 0.220 36 D C 1.338 177.871 176.300 0.389 0.000 1.150 36 D CA 0.254 54.387 54.000 0.222 0.000 0.831 36 D CB 0.308 41.219 40.800 0.184 0.000 0.981 36 D HN 0.531 nan 8.370 nan 0.000 0.500 37 T N 0.346 115.096 114.554 0.327 0.000 2.684 37 T HA -0.200 4.142 4.350 -0.014 0.000 0.267 37 T C 2.064 177.058 174.700 0.490 0.000 1.036 37 T CA 1.647 63.993 62.100 0.409 0.000 1.148 37 T CB -0.090 69.029 68.868 0.419 0.000 0.863 37 T HN 0.278 nan 8.240 nan 0.000 0.436 38 A N 0.239 123.347 122.820 0.480 0.000 2.015 38 A HA -0.059 4.253 4.320 -0.014 0.000 0.219 38 A C 2.038 179.935 177.584 0.522 0.000 1.163 38 A CA 1.282 53.623 52.037 0.508 0.000 0.646 38 A CB -0.983 18.386 19.000 0.615 0.000 0.806 38 A HN 0.612 nan 8.150 nan 0.000 0.448 39 Y N -0.609 119.848 120.300 0.263 0.000 2.165 39 Y HA -0.295 4.248 4.550 -0.011 0.000 0.286 39 Y C 1.863 177.726 175.900 -0.061 0.000 1.155 39 Y CA 2.197 60.295 58.100 -0.004 0.000 1.164 39 Y CB -0.341 37.959 38.460 -0.268 0.000 0.978 39 Y HN 0.422 nan 8.280 nan 0.000 0.513 40 Y N -0.507 119.988 120.300 0.326 0.000 2.517 40 Y HA 0.344 4.884 4.550 -0.016 0.000 0.281 40 Y C 1.052 177.138 175.900 0.311 0.000 1.125 40 Y CA 0.484 58.723 58.100 0.231 0.000 1.283 40 Y CB 0.354 38.956 38.460 0.237 0.000 1.042 40 Y HN 0.060 nan 8.280 nan 0.000 0.547 41 G N -0.148 108.943 108.800 0.484 0.000 2.387 41 G HA2 0.287 4.238 3.960 -0.014 0.000 0.309 41 G HA3 0.287 4.238 3.960 -0.014 0.000 0.309 41 G C -1.251 173.770 174.900 0.202 0.000 1.641 41 G CA -1.024 44.264 45.100 0.313 0.000 0.904 41 G HN 0.005 nan 8.290 nan 0.000 0.661 42 I N 3.825 124.398 120.570 0.006 0.000 2.587 42 I HA 0.147 4.308 4.170 -0.014 0.000 0.284 42 I C -1.171 174.967 176.117 0.036 0.000 1.134 42 I CA -0.999 60.336 61.300 0.057 0.000 1.410 42 I CB 0.862 38.851 38.000 -0.017 0.000 1.392 42 I HN 0.272 nan 8.210 nan 0.000 0.545 43 P HA 0.338 nan 4.420 nan 0.000 0.276 43 P C -2.669 174.580 177.300 -0.086 0.000 1.261 43 P CA -1.674 61.426 63.100 0.001 0.000 0.800 43 P CB -0.152 31.561 31.700 0.022 0.000 1.066 44 P HA 0.131 nan 4.420 nan 0.000 0.275 44 P C 0.999 178.187 177.300 -0.186 0.000 1.228 44 P CA -0.271 62.750 63.100 -0.132 0.000 0.786 44 P CB 0.532 32.160 31.700 -0.119 0.000 0.927 45 K N 2.025 122.334 120.400 -0.152 0.000 2.127 45 K HA -0.279 4.033 4.320 -0.014 0.000 0.208 45 K C 1.172 177.656 176.600 -0.194 0.000 1.047 45 K CA 1.943 58.134 56.287 -0.160 0.000 0.927 45 K CB -0.084 32.349 32.500 -0.112 0.000 0.716 45 K HN 0.302 nan 8.250 nan 0.000 0.450 46 E N 0.158 120.253 120.200 -0.177 0.000 2.077 46 E HA -0.129 4.213 4.350 -0.014 0.000 0.193 46 E C 2.067 178.508 176.600 -0.264 0.000 0.989 46 E CA 1.120 57.415 56.400 -0.175 0.000 0.800 46 E CB -0.078 29.545 29.700 -0.128 0.000 0.746 46 E HN 0.247 nan 8.360 nan 0.000 0.452 47 R N 0.315 120.600 120.500 -0.359 0.000 2.115 47 R HA -0.051 4.281 4.340 -0.014 0.000 0.226 47 R C 1.995 177.651 176.300 -1.073 0.000 1.100 47 R CA 0.786 56.540 56.100 -0.577 0.000 0.980 47 R CB -0.039 29.952 30.300 -0.515 0.000 0.875 47 R HN 0.104 nan 8.270 nan 0.000 0.445 48 V N 0.900 120.263 119.914 -0.919 0.000 2.343 48 V HA -0.217 3.895 4.120 -0.014 0.000 0.247 48 V C 2.472 178.319 176.094 -0.412 0.000 1.051 48 V CA 1.885 63.686 62.300 -0.831 0.000 1.036 48 V CB -0.641 30.944 31.823 -0.396 0.000 0.654 48 V HN 0.436 nan 8.190 nan 0.000 0.451 49 A N -0.436 122.207 122.820 -0.296 0.000 1.902 49 A HA -0.246 4.066 4.320 -0.014 0.000 0.217 49 A C 2.171 179.688 177.584 -0.111 0.000 1.181 49 A CA 1.838 53.785 52.037 -0.151 0.000 0.623 49 A CB -0.476 18.453 19.000 -0.119 0.000 0.818 49 A HN 0.613 nan 8.150 nan 0.000 0.443 50 E N -0.972 119.117 120.200 -0.185 0.000 2.085 50 E HA -0.237 4.105 4.350 -0.014 0.000 0.194 50 E C 1.851 178.492 176.600 0.069 0.000 0.994 50 E CA 1.370 57.719 56.400 -0.085 0.000 0.801 50 E CB -0.224 29.396 29.700 -0.132 0.000 0.743 50 E HN 0.856 nan 8.360 nan 0.000 0.453 51 W N 0.368 121.651 121.300 -0.028 0.000 2.333 51 W HA -0.147 4.508 4.660 -0.008 0.000 0.316 51 W C 2.266 178.819 176.519 0.056 0.000 1.215 51 W CA 0.418 57.753 57.345 -0.017 0.000 1.278 51 W CB -1.305 28.068 29.460 -0.144 0.000 1.154 51 W HN -0.036 nan 8.180 nan 0.000 0.486 52 V N 0.790 120.829 119.914 0.209 0.000 2.332 52 V HA -0.320 3.792 4.120 -0.014 0.000 0.248 52 V C 2.445 178.651 176.094 0.187 0.000 1.055 52 V CA 2.648 65.075 62.300 0.212 0.000 1.038 52 V CB -1.334 30.547 31.823 0.097 0.000 0.651 52 V HN 0.142 nan 8.190 nan 0.000 0.450 53 K N -0.408 120.067 120.400 0.124 0.000 2.365 53 K HA 0.133 4.445 4.320 -0.014 0.000 0.199 53 K C 1.828 178.498 176.600 0.116 0.000 1.045 53 K CA 0.943 57.288 56.287 0.096 0.000 0.962 53 K CB -0.166 32.368 32.500 0.057 0.000 0.759 53 K HN 0.659 nan 8.250 nan 0.000 0.469 54 A N 0.172 123.075 122.820 0.137 0.000 2.275 54 A HA 0.315 4.627 4.320 -0.014 0.000 0.212 54 A C 0.660 178.261 177.584 0.027 0.000 1.201 54 A CA 0.385 52.512 52.037 0.150 0.000 0.843 54 A CB -0.201 18.878 19.000 0.132 0.000 0.873 54 A HN 0.387 nan 8.150 nan 0.000 0.492 55 V N -4.983 114.909 119.914 -0.037 0.000 3.102 55 V HA 0.691 4.803 4.120 -0.014 0.000 0.312 55 V C -3.193 172.839 176.094 -0.104 0.000 1.135 55 V CA -2.749 59.386 62.300 -0.276 0.000 1.022 55 V CB 1.351 32.840 31.823 -0.557 0.000 1.056 55 V HN 0.010 nan 8.190 nan 0.000 0.436 56 P HA 0.179 nan 4.420 nan 0.000 0.274 56 P C 0.723 178.074 177.300 0.086 0.000 1.264 56 P CA 0.009 63.105 63.100 -0.007 0.000 0.795 56 P CB 0.562 32.261 31.700 -0.003 0.000 1.064 57 E N 0.523 120.768 120.200 0.074 0.000 2.107 57 E HA -0.173 4.169 4.350 -0.014 0.000 0.191 57 E C 0.729 177.391 176.600 0.103 0.000 0.982 57 E CA 0.937 57.388 56.400 0.085 0.000 0.809 57 E CB -0.238 29.495 29.700 0.056 0.000 0.756 57 E HN 0.389 nan 8.360 nan 0.000 0.459 58 N N 0.194 118.951 118.700 0.096 0.000 2.320 58 N HA -0.019 4.713 4.740 -0.014 0.000 0.237 58 N C -0.619 174.955 175.510 0.107 0.000 1.129 58 N CA -0.281 52.820 53.050 0.085 0.000 0.854 58 N CB -0.429 38.090 38.487 0.053 0.000 1.083 58 N HN 0.020 nan 8.380 nan 0.000 0.504 59 F N 1.681 121.619 119.950 -0.021 0.000 2.384 59 F HA 0.486 5.004 4.527 -0.015 0.000 0.338 59 F C 0.203 175.954 175.800 -0.081 0.000 1.103 59 F CA -0.726 57.220 58.000 -0.089 0.000 1.157 59 F CB 0.887 39.797 39.000 -0.151 0.000 1.167 59 F HN -0.148 nan 8.300 nan 0.000 0.529 60 R N 5.012 125.057 120.500 -0.759 0.000 2.740 60 R HA 0.420 4.752 4.340 -0.014 0.000 0.282 60 R C -1.804 174.110 176.300 -0.644 0.000 0.969 60 R CA -0.850 55.021 56.100 -0.381 0.000 0.918 60 R CB 1.737 31.994 30.300 -0.071 0.000 1.175 60 R HN 0.595 nan 8.270 nan 0.000 0.464 61 F N 0.363 120.274 119.950 -0.064 0.000 2.482 61 F HA 0.369 4.890 4.527 -0.010 0.000 0.331 61 F C 0.327 176.130 175.800 0.005 0.000 1.115 61 F CA -0.913 57.074 58.000 -0.022 0.000 0.955 61 F CB 1.945 40.995 39.000 0.084 0.000 1.136 61 F HN -0.025 nan 8.300 nan 0.000 0.452 62 V N 4.929 124.927 119.914 0.140 0.000 2.318 62 V HA 0.266 4.378 4.120 -0.014 0.000 0.271 62 V C -0.272 175.925 176.094 0.171 0.000 1.030 62 V CA -0.450 61.925 62.300 0.124 0.000 0.844 62 V CB 1.055 32.886 31.823 0.013 0.000 1.015 62 V HN 0.616 nan 8.190 nan 0.000 0.460 63 M N 5.879 125.605 119.600 0.210 0.000 2.055 63 M HA 0.356 4.827 4.480 -0.014 0.000 0.347 63 M C -0.140 176.407 176.300 0.411 0.000 1.123 63 M CA -0.416 55.078 55.300 0.325 0.000 1.035 63 M CB 0.522 33.361 32.600 0.399 0.000 1.484 63 M HN 0.505 nan 8.290 nan 0.000 0.428 64 K N 4.481 125.058 120.400 0.294 0.000 2.412 64 K HA 0.307 4.619 4.320 -0.014 0.000 0.284 64 K C -0.382 176.420 176.600 0.337 0.000 1.046 64 K CA -0.381 56.045 56.287 0.231 0.000 0.999 64 K CB 0.365 32.932 32.500 0.112 0.000 0.941 64 K HN 0.656 nan 8.250 nan 0.000 0.474 65 V N 2.949 122.983 119.914 0.200 0.000 3.096 65 V HA 0.044 4.156 4.120 -0.014 0.000 0.306 65 V C 0.144 176.270 176.094 0.054 0.000 1.088 65 V CA -0.762 61.521 62.300 -0.028 0.000 1.129 65 V CB 0.106 31.686 31.823 -0.405 0.000 1.014 65 V HN 0.675 nan 8.190 nan 0.000 0.486 66 Y N 3.181 123.342 120.300 -0.231 0.000 2.805 66 Y HA 0.112 4.661 4.550 -0.001 0.000 0.337 66 Y C 1.880 177.631 175.900 -0.249 0.000 1.252 66 Y CA 0.507 58.530 58.100 -0.128 0.000 1.515 66 Y CB 0.828 39.234 38.460 -0.090 0.000 1.305 66 Y HN 1.014 nan 8.280 nan 0.000 0.600 67 S N 2.551 117.635 115.700 -1.026 0.000 2.400 67 S HA -0.165 4.297 4.470 -0.014 0.000 0.232 67 S C 2.103 176.234 174.600 -0.781 0.000 1.025 67 S CA 0.954 58.480 58.200 -1.124 0.000 0.993 67 S CB -1.114 61.215 63.200 -1.451 0.000 0.808 67 S HN 0.937 nan 8.310 nan 0.000 0.478 68 G N 1.602 109.727 108.800 -1.125 0.000 2.448 68 G HA2 -0.041 3.911 3.960 -0.014 0.000 0.219 68 G HA3 -0.041 3.911 3.960 -0.014 0.000 0.219 68 G C 1.342 176.195 174.900 -0.078 0.000 1.127 68 G CA 0.941 45.786 45.100 -0.425 0.000 0.766 68 G HN 0.610 nan 8.290 nan 0.000 0.552 69 I N 1.300 121.801 120.570 -0.114 0.000 2.400 69 I HA -0.072 4.090 4.170 -0.014 0.000 0.248 69 I C 2.723 178.904 176.117 0.106 0.000 1.109 69 I CA 1.227 62.554 61.300 0.044 0.000 1.425 69 I CB -0.006 37.951 38.000 -0.072 0.000 1.094 69 I HN 0.238 nan 8.210 nan 0.000 0.425 70 S N -0.942 114.673 115.700 -0.142 0.000 2.603 70 S HA -0.015 4.447 4.470 -0.014 0.000 0.220 70 S C 1.231 175.735 174.600 -0.160 0.000 0.967 70 S CA 0.259 58.259 58.200 -0.333 0.000 0.920 70 S CB -0.375 62.563 63.200 -0.436 0.000 0.773 70 S HN 0.547 nan 8.310 nan 0.000 0.529 71 C N -0.520 118.730 119.300 -0.084 0.000 5.102 71 C HA -0.192 4.260 4.460 -0.014 0.000 0.236 71 C C 1.730 176.688 174.990 -0.053 0.000 1.316 71 C CA 0.706 59.697 59.018 -0.045 0.000 1.394 71 C CB -2.447 25.273 27.740 -0.035 0.000 1.902 71 C HN 0.604 nan 8.230 nan 0.000 0.644 72 Q N 1.157 120.901 119.800 -0.094 0.000 2.224 72 Q HA 0.261 4.593 4.340 -0.014 0.000 0.203 72 Q C 1.384 177.297 176.000 -0.144 0.000 0.970 72 Q CA 1.691 57.449 55.803 -0.075 0.000 0.865 72 Q CB 0.002 28.722 28.738 -0.030 0.000 0.922 72 Q HN 0.919 nan 8.270 nan 0.000 0.445 73 G N -0.453 108.195 108.800 -0.254 0.000 2.667 73 G HA2 0.529 4.481 3.960 -0.014 0.000 0.310 73 G HA3 0.529 4.481 3.960 -0.014 0.000 0.310 73 G C -1.139 173.660 174.900 -0.168 0.000 1.259 73 G CA -0.691 44.253 45.100 -0.261 0.000 1.019 73 G HN -0.019 nan 8.290 nan 0.000 0.496 74 E N 0.529 120.647 120.200 -0.137 0.000 2.158 74 E HA 0.125 4.467 4.350 -0.014 0.000 0.271 74 E C 0.747 177.337 176.600 -0.017 0.000 0.911 74 E CA -0.964 55.354 56.400 -0.135 0.000 0.767 74 E CB 1.651 31.208 29.700 -0.238 0.000 1.120 74 E HN 0.760 nan 8.360 nan 0.000 0.405 75 W N 3.518 124.880 121.300 0.103 0.000 2.392 75 W HA -0.214 4.430 4.660 -0.026 0.000 0.279 75 W C 0.721 177.377 176.519 0.228 0.000 1.225 75 W CA 0.620 58.097 57.345 0.220 0.000 1.233 75 W CB -0.384 29.147 29.460 0.119 0.000 1.122 75 W HN 0.523 nan 8.180 nan 0.000 0.561 76 Q N 1.338 120.683 119.800 -0.759 0.000 2.181 76 Q HA -0.134 4.197 4.340 -0.014 0.000 0.205 76 Q C 2.281 178.099 176.000 -0.303 0.000 0.980 76 Q CA 3.328 58.672 55.803 -0.765 0.000 0.862 76 Q CB -1.001 27.173 28.738 -0.940 0.000 0.905 76 Q HN 0.195 nan 8.270 nan 0.000 0.429 77 T N -0.542 113.835 114.554 -0.294 0.000 2.699 77 T HA -0.192 4.150 4.350 -0.014 0.000 0.268 77 T C 0.563 174.860 174.700 -0.672 0.000 1.036 77 T CA 1.749 63.547 62.100 -0.504 0.000 1.147 77 T CB -0.217 68.286 68.868 -0.608 0.000 0.862 77 T HN 0.362 nan 8.240 nan 0.000 0.446 78 Y N -1.690 118.563 120.300 -0.078 0.000 2.610 78 Y HA 0.413 4.952 4.550 -0.019 0.000 0.254 78 Y C -0.362 175.128 175.900 -0.683 0.000 1.110 78 Y CA -1.454 56.402 58.100 -0.406 0.000 1.238 78 Y CB 0.549 38.653 38.460 -0.594 0.000 1.322 78 Y HN 0.151 nan 8.280 nan 0.000 0.547 79 Y N -1.409 119.038 120.300 0.246 0.000 2.536 79 Y HA 0.636 5.182 4.550 -0.008 0.000 0.347 79 Y C 0.883 176.994 175.900 0.353 0.000 1.000 79 Y CA -1.202 57.054 58.100 0.260 0.000 1.051 79 Y CB 1.584 40.202 38.460 0.263 0.000 1.259 79 Y HN -0.148 nan 8.280 nan 0.000 0.468 80 A N 0.859 123.919 122.820 0.400 0.000 2.123 80 A HA 0.285 4.597 4.320 -0.014 0.000 0.214 80 A C 0.356 178.158 177.584 0.362 0.000 1.152 80 A CA 1.146 53.387 52.037 0.340 0.000 0.728 80 A CB -0.348 18.760 19.000 0.181 0.000 0.814 80 A HN 0.673 nan 8.150 nan 0.000 0.464 81 S N -2.593 113.197 115.700 0.151 0.000 2.567 81 S HA 0.352 4.814 4.470 -0.014 0.000 0.270 81 S C 0.071 174.235 174.600 -0.727 0.000 1.152 81 S CA -0.229 57.664 58.200 -0.512 0.000 0.835 81 S CB 0.608 63.646 63.200 -0.269 0.000 1.115 81 S HN 0.195 nan 8.310 nan 0.000 0.459 82 E N 0.692 120.126 120.200 -1.277 0.000 2.097 82 E HA -0.200 4.142 4.350 -0.014 0.000 0.196 82 E C 1.417 177.609 176.600 -0.681 0.000 1.000 82 E CA 1.681 57.537 56.400 -0.907 0.000 0.804 82 E CB -0.089 29.232 29.700 -0.631 0.000 0.740 82 E HN 0.617 nan 8.360 nan 0.000 0.454 83 E N 0.783 120.708 120.200 -0.459 0.000 2.038 83 E HA -0.212 4.130 4.350 -0.014 0.000 0.195 83 E C 1.971 178.365 176.600 -0.343 0.000 1.000 83 E CA 1.195 57.383 56.400 -0.353 0.000 0.803 83 E CB -0.219 29.396 29.700 -0.142 0.000 0.750 83 E HN 0.374 nan 8.360 nan 0.000 0.448 84 E N 0.440 120.503 120.200 -0.228 0.000 2.204 84 E HA -0.117 4.225 4.350 -0.014 0.000 0.194 84 E C 2.014 178.474 176.600 -0.234 0.000 0.989 84 E CA 0.598 56.919 56.400 -0.131 0.000 0.824 84 E CB -0.132 29.581 29.700 0.021 0.000 0.756 84 E HN 0.186 nan 8.360 nan 0.000 0.477 85 M N 0.513 119.868 119.600 -0.408 0.000 2.175 85 M HA -0.164 4.307 4.480 -0.014 0.000 0.264 85 M C 1.540 177.474 176.300 -0.610 0.000 1.063 85 M CA 1.319 56.137 55.300 -0.804 0.000 1.119 85 M CB 0.168 32.423 32.600 -0.574 0.000 1.377 85 M HN 0.083 nan 8.290 nan 0.000 0.415 86 I N 0.137 120.349 120.570 -0.595 0.000 2.233 86 I HA -0.186 3.976 4.170 -0.014 0.000 0.243 86 I C 2.285 178.195 176.117 -0.346 0.000 1.093 86 I CA 1.376 62.331 61.300 -0.575 0.000 1.380 86 I CB -1.966 35.515 38.000 -0.864 0.000 1.067 86 I HN 0.299 nan 8.210 nan 0.000 0.413 87 T N 1.715 116.094 114.554 -0.293 0.000 2.665 87 T HA -0.190 4.151 4.350 -0.014 0.000 0.268 87 T C 2.056 176.678 174.700 -0.130 0.000 1.035 87 T CA 1.859 63.853 62.100 -0.176 0.000 1.151 87 T CB -0.381 68.412 68.868 -0.125 0.000 0.862 87 T HN 0.456 nan 8.240 nan 0.000 0.438 88 A N 0.648 123.385 122.820 -0.139 0.000 1.933 88 A HA -0.026 4.286 4.320 -0.014 0.000 0.218 88 A C 2.027 179.571 177.584 -0.067 0.000 1.175 88 A CA 1.353 53.346 52.037 -0.073 0.000 0.628 88 A CB -0.897 18.089 19.000 -0.024 0.000 0.814 88 A HN 0.493 nan 8.150 nan 0.000 0.444 89 F N 0.349 120.146 119.950 -0.255 0.000 2.163 89 F HA -0.021 4.494 4.527 -0.019 0.000 0.297 89 F C 1.825 177.543 175.800 -0.137 0.000 1.094 89 F CA 1.514 59.398 58.000 -0.192 0.000 1.290 89 F CB -0.133 38.732 39.000 -0.225 0.000 1.017 89 F HN 0.114 nan 8.300 nan 0.000 0.483 90 L N -0.342 120.822 121.223 -0.098 0.000 2.313 90 L HA -0.088 4.244 4.340 -0.014 0.000 0.214 90 L C 2.140 178.949 176.870 -0.101 0.000 1.119 90 L CA 0.936 55.708 54.840 -0.113 0.000 0.809 90 L CB -0.597 41.410 42.059 -0.087 0.000 0.933 90 L HN 0.162 nan 8.230 nan 0.000 0.449 91 E N -0.499 119.639 120.200 -0.104 0.000 2.107 91 E HA -0.171 4.170 4.350 -0.014 0.000 0.191 91 E C 2.333 178.871 176.600 -0.105 0.000 0.982 91 E CA 1.176 57.526 56.400 -0.083 0.000 0.809 91 E CB 0.061 29.722 29.700 -0.066 0.000 0.756 91 E HN 0.287 nan 8.360 nan 0.000 0.459 92 S N 0.507 116.117 115.700 -0.150 0.000 2.356 92 S HA -0.110 4.351 4.470 -0.014 0.000 0.223 92 S C 1.743 176.231 174.600 -0.186 0.000 1.032 92 S CA 0.942 59.036 58.200 -0.176 0.000 1.005 92 S CB 0.059 63.137 63.200 -0.204 0.000 0.867 92 S HN 0.106 nan 8.310 nan 0.000 0.449 93 M N 1.356 120.821 119.600 -0.225 0.000 2.563 93 M HA 0.313 4.784 4.480 -0.014 0.000 0.231 93 M C 2.030 178.327 176.300 -0.004 0.000 1.136 93 M CA 0.419 55.661 55.300 -0.096 0.000 1.026 93 M CB -1.556 31.030 32.600 -0.023 0.000 1.597 93 M HN 0.474 nan 8.290 nan 0.000 0.495 94 A N 1.936 124.733 122.820 -0.038 0.000 1.903 94 A HA -0.145 4.166 4.320 -0.014 0.000 0.219 94 A C -0.330 177.251 177.584 -0.005 0.000 1.191 94 A CA 1.792 53.823 52.037 -0.011 0.000 0.638 94 A CB -1.969 17.012 19.000 -0.031 0.000 0.823 94 A HN 0.315 nan 8.150 nan 0.000 0.451 95 P HA -0.114 nan 4.420 nan 0.000 0.216 95 P C 1.659 178.956 177.300 -0.006 0.000 1.153 95 P CA 0.860 63.944 63.100 -0.027 0.000 0.848 95 P CB -0.110 31.552 31.700 -0.064 0.000 0.787 96 L N -0.853 120.362 121.223 -0.013 0.000 2.056 96 L HA -0.104 4.228 4.340 -0.014 0.000 0.207 96 L C 2.211 179.098 176.870 0.028 0.000 1.078 96 L CA 1.693 56.529 54.840 -0.007 0.000 0.749 96 L CB -1.140 40.899 42.059 -0.034 0.000 0.901 96 L HN -0.154 nan 8.230 nan 0.000 0.433 97 I N -0.508 120.091 120.570 0.048 0.000 2.163 97 I HA -0.280 3.882 4.170 -0.014 0.000 0.240 97 I C 2.261 178.406 176.117 0.046 0.000 1.081 97 I CA 1.548 62.884 61.300 0.061 0.000 1.353 97 I CB -0.373 37.698 38.000 0.119 0.000 1.054 97 I HN 0.287 nan 8.210 nan 0.000 0.407 98 E N 0.487 120.710 120.200 0.039 0.000 2.338 98 E HA -0.159 4.182 4.350 -0.014 0.000 0.197 98 E C 2.133 178.754 176.600 0.035 0.000 1.007 98 E CA 1.320 57.739 56.400 0.031 0.000 0.849 98 E CB -0.069 29.643 29.700 0.020 0.000 0.774 98 E HN 0.541 nan 8.360 nan 0.000 0.506 99 S N 0.047 115.775 115.700 0.046 0.000 2.461 99 S HA -0.010 4.452 4.470 -0.014 0.000 0.228 99 S C 1.531 176.174 174.600 0.072 0.000 1.005 99 S CA 0.906 59.145 58.200 0.065 0.000 0.942 99 S CB -0.149 63.107 63.200 0.092 0.000 0.776 99 S HN 0.257 nan 8.310 nan 0.000 0.514 100 K N 0.343 120.780 120.400 0.061 0.000 3.341 100 K HA -0.215 4.097 4.320 -0.014 0.000 0.305 100 K C 0.718 177.369 176.600 0.086 0.000 1.270 100 K CA 1.688 58.006 56.287 0.052 0.000 0.897 100 K CB -3.054 29.468 32.500 0.036 0.000 1.264 100 K HN 0.714 nan 8.250 nan 0.000 0.468 101 K N -0.692 119.795 120.400 0.145 0.000 2.374 101 K HA 0.265 4.577 4.320 -0.014 0.000 0.196 101 K C 0.518 177.294 176.600 0.294 0.000 1.023 101 K CA -0.097 56.340 56.287 0.251 0.000 1.103 101 K CB 0.196 32.939 32.500 0.405 0.000 0.848 101 K HN 0.471 nan 8.250 nan 0.000 0.528 102 L N 0.923 122.234 121.223 0.147 0.000 2.313 102 L HA 0.128 4.460 4.340 -0.014 0.000 0.282 102 L C 0.631 177.529 176.870 0.045 0.000 1.092 102 L CA 0.043 54.922 54.840 0.064 0.000 0.831 102 L CB 0.285 42.259 42.059 -0.141 0.000 1.159 102 L HN -0.017 nan 8.230 nan 0.000 0.442 103 F N 4.813 124.735 119.950 -0.045 0.000 2.094 103 F HA 0.482 5.001 4.527 -0.015 0.000 0.291 103 F C 0.878 176.625 175.800 -0.088 0.000 1.109 103 F CA 0.943 58.904 58.000 -0.066 0.000 1.221 103 F CB 0.202 39.158 39.000 -0.074 0.000 1.014 103 F HN 0.628 nan 8.300 nan 0.000 0.473 104 A N -1.212 121.668 122.820 0.099 0.000 2.599 104 A HA 0.459 4.770 4.320 -0.014 0.000 0.294 104 A C -1.815 175.741 177.584 -0.047 0.000 1.055 104 A CA -0.621 51.407 52.037 -0.015 0.000 0.683 104 A CB -0.243 18.824 19.000 0.111 0.000 1.278 104 A HN 0.029 nan 8.150 nan 0.000 0.412 105 F N 1.287 121.281 119.950 0.074 0.000 2.438 105 F HA 0.437 4.957 4.527 -0.011 0.000 0.360 105 F C 0.417 176.190 175.800 -0.045 0.000 1.118 105 F CA -0.369 57.653 58.000 0.037 0.000 1.164 105 F CB 1.222 40.179 39.000 -0.071 0.000 1.131 105 F HN 0.478 nan 8.300 nan 0.000 0.527 106 L N 5.633 126.963 121.223 0.178 0.000 2.319 106 L HA 0.464 4.796 4.340 -0.014 0.000 0.280 106 L C -0.644 176.198 176.870 -0.047 0.000 1.099 106 L CA -0.022 54.848 54.840 0.050 0.000 0.828 106 L CB 0.698 42.786 42.059 0.050 0.000 1.150 106 L HN 0.313 nan 8.230 nan 0.000 0.442 107 V N 6.076 125.897 119.914 -0.155 0.000 2.284 107 V HA 0.329 4.441 4.120 -0.014 0.000 0.274 107 V C -0.058 175.785 176.094 -0.417 0.000 1.023 107 V CA -0.508 61.593 62.300 -0.333 0.000 0.808 107 V CB 0.761 32.336 31.823 -0.414 0.000 1.035 107 V HN 0.834 nan 8.190 nan 0.000 0.445 108 Q N 3.577 123.166 119.800 -0.351 0.000 2.274 108 Q HA 0.544 4.876 4.340 -0.014 0.000 0.256 108 Q C -1.341 174.426 176.000 -0.388 0.000 0.927 108 Q CA -0.386 55.261 55.803 -0.260 0.000 0.939 108 Q CB 0.978 29.623 28.738 -0.155 0.000 1.201 108 Q HN 0.569 nan 8.270 nan 0.000 0.426 109 F N 0.698 120.560 119.950 -0.147 0.000 2.408 109 F HA 0.319 4.839 4.527 -0.013 0.000 0.325 109 F C 0.967 176.748 175.800 -0.032 0.000 1.082 109 F CA -0.413 57.462 58.000 -0.208 0.000 1.032 109 F CB 1.587 40.294 39.000 -0.488 0.000 1.259 109 F HN 0.464 nan 8.300 nan 0.000 0.503 110 S N 0.212 116.062 115.700 0.250 0.000 2.617 110 S HA 0.293 4.755 4.470 -0.014 0.000 0.259 110 S C 1.380 176.135 174.600 0.257 0.000 1.301 110 S CA -0.007 58.322 58.200 0.213 0.000 0.984 110 S CB 0.775 64.092 63.200 0.196 0.000 0.954 110 S HN 0.826 nan 8.310 nan 0.000 0.572 111 G N 0.157 109.070 108.800 0.188 0.000 2.448 111 G HA2 -0.108 3.844 3.960 -0.014 0.000 0.218 111 G HA3 -0.108 3.844 3.960 -0.014 0.000 0.218 111 G C 1.366 176.366 174.900 0.167 0.000 1.135 111 G CA 1.044 46.247 45.100 0.171 0.000 0.784 111 G HN 0.878 nan 8.290 nan 0.000 0.543 112 T N -2.223 112.430 114.554 0.166 0.000 3.035 112 T HA 0.102 4.444 4.350 -0.014 0.000 0.268 112 T C 1.018 175.807 174.700 0.148 0.000 1.109 112 T CA -0.259 61.915 62.100 0.123 0.000 1.119 112 T CB -0.262 68.670 68.868 0.106 0.000 0.900 112 T HN 0.030 nan 8.240 nan 0.000 0.503 113 F N 3.142 123.147 119.950 0.092 0.000 2.600 113 F HA 0.550 5.070 4.527 -0.013 0.000 0.345 113 F C 0.926 176.828 175.800 0.170 0.000 1.271 113 F CA -1.203 56.855 58.000 0.097 0.000 1.138 113 F CB -0.543 38.538 39.000 0.135 0.000 1.449 113 F HN 0.204 nan 8.300 nan 0.000 0.645 114 G N 3.015 111.670 108.800 -0.242 0.000 2.671 114 G HA2 0.222 4.174 3.960 -0.014 0.000 0.275 114 G HA3 0.222 4.174 3.960 -0.014 0.000 0.275 114 G C -1.123 173.042 174.900 -1.226 0.000 1.368 114 G CA -0.689 44.111 45.100 -0.499 0.000 1.044 114 G HN 0.579 nan 8.290 nan 0.000 0.543 115 C N 1.199 119.365 119.300 -1.890 0.000 2.520 115 C HA 0.690 5.142 4.460 -0.014 0.000 0.369 115 C C 0.253 174.452 174.990 -1.318 0.000 1.244 115 C CA -0.015 57.535 59.018 -2.447 0.000 1.677 115 C CB -2.011 24.305 27.740 -2.373 0.000 2.324 115 C HN 0.635 nan 8.230 nan 0.000 0.557 116 T N 3.875 117.846 114.554 -0.971 0.000 2.868 116 T HA 0.484 4.825 4.350 -0.014 0.000 0.306 116 T C 0.851 175.336 174.700 -0.358 0.000 1.224 116 T CA -0.085 61.688 62.100 -0.545 0.000 1.012 116 T CB 1.556 70.169 68.868 -0.425 0.000 1.221 116 T HN 0.586 nan 8.240 nan 0.000 0.499 117 K N 0.746 121.007 120.400 -0.231 0.000 2.063 117 K HA -0.002 4.310 4.320 -0.014 0.000 0.208 117 K C 2.351 178.897 176.600 -0.091 0.000 1.048 117 K CA 2.402 58.610 56.287 -0.133 0.000 0.928 117 K CB -1.715 30.734 32.500 -0.085 0.000 0.713 117 K HN 0.855 nan 8.250 nan 0.000 0.442 118 E N 1.756 121.899 120.200 -0.095 0.000 2.106 118 E HA -0.201 4.140 4.350 -0.014 0.000 0.192 118 E C 2.125 178.722 176.600 -0.004 0.000 0.984 118 E CA 1.418 57.797 56.400 -0.035 0.000 0.806 118 E CB -0.746 28.930 29.700 -0.040 0.000 0.750 118 E HN 0.702 nan 8.360 nan 0.000 0.458 119 N N 0.184 118.810 118.700 -0.124 0.000 2.142 119 N HA -0.080 4.652 4.740 -0.014 0.000 0.186 119 N C 1.959 177.504 175.510 0.059 0.000 1.023 119 N CA 1.483 54.446 53.050 -0.145 0.000 0.852 119 N CB -0.268 37.808 38.487 -0.684 0.000 0.998 119 N HN 0.318 nan 8.380 nan 0.000 0.424 120 V N 1.360 121.267 119.914 -0.012 0.000 2.407 120 V HA -0.169 3.943 4.120 -0.014 0.000 0.248 120 V C 2.338 178.467 176.094 0.058 0.000 1.055 120 V CA 1.677 63.931 62.300 -0.078 0.000 1.049 120 V CB -0.989 30.721 31.823 -0.188 0.000 0.662 120 V HN 0.287 nan 8.190 nan 0.000 0.455 121 A N -0.812 122.055 122.820 0.079 0.000 1.902 121 A HA -0.283 4.029 4.320 -0.014 0.000 0.217 121 A C 2.170 179.833 177.584 0.131 0.000 1.181 121 A CA 2.094 54.193 52.037 0.102 0.000 0.623 121 A CB -0.802 18.243 19.000 0.074 0.000 0.818 121 A HN 0.604 nan 8.150 nan 0.000 0.443 122 Y N -0.181 120.164 120.300 0.076 0.000 2.274 122 Y HA -0.113 4.428 4.550 -0.016 0.000 0.290 122 Y C 1.892 177.864 175.900 0.120 0.000 1.145 122 Y CA 1.445 59.603 58.100 0.096 0.000 1.203 122 Y CB -0.207 38.389 38.460 0.227 0.000 0.984 122 Y HN 0.212 nan 8.280 nan 0.000 0.533 123 L N 0.080 121.436 121.223 0.222 0.000 2.046 123 L HA -0.244 4.088 4.340 -0.014 0.000 0.208 123 L C 2.414 179.490 176.870 0.343 0.000 1.077 123 L CA 1.832 56.821 54.840 0.248 0.000 0.747 123 L CB -0.831 41.411 42.059 0.306 0.000 0.896 123 L HN 0.229 nan 8.230 nan 0.000 0.432 124 Q N -1.003 118.983 119.800 0.310 0.000 2.119 124 Q HA -0.224 4.108 4.340 -0.014 0.000 0.201 124 Q C 2.226 178.189 176.000 -0.062 0.000 0.972 124 Q CA 1.225 57.130 55.803 0.171 0.000 0.847 124 Q CB -0.098 28.732 28.738 0.153 0.000 0.903 124 Q HN 0.365 nan 8.270 nan 0.000 0.433 125 K N 0.790 121.030 120.400 -0.267 0.000 2.097 125 K HA -0.142 4.170 4.320 -0.014 0.000 0.206 125 K C 1.894 177.918 176.600 -0.959 0.000 1.049 125 K CA 0.975 56.839 56.287 -0.704 0.000 0.933 125 K CB -0.008 31.944 32.500 -0.914 0.000 0.717 125 K HN 0.181 nan 8.250 nan 0.000 0.442 126 I N 0.384 120.623 120.570 -0.552 0.000 2.202 126 I HA -0.265 3.896 4.170 -0.014 0.000 0.242 126 I C 2.528 178.832 176.117 0.312 0.000 1.091 126 I CA 0.855 62.154 61.300 -0.002 0.000 1.368 126 I CB -0.183 37.908 38.000 0.151 0.000 1.058 126 I HN 0.141 nan 8.210 nan 0.000 0.410 127 R N 0.661 121.350 120.500 0.314 0.000 2.096 127 R HA -0.289 4.043 4.340 -0.014 0.000 0.240 127 R C 2.334 178.707 176.300 0.122 0.000 1.139 127 R CA 2.176 58.399 56.100 0.204 0.000 0.952 127 R CB -0.901 29.372 30.300 -0.045 0.000 0.854 127 R HN 0.441 nan 8.270 nan 0.000 0.436 128 H N -0.847 118.186 119.070 -0.061 0.000 2.290 128 H HA -0.160 4.387 4.556 -0.014 0.000 0.298 128 H C 1.458 176.814 175.328 0.046 0.000 1.087 128 H CA 2.437 58.441 56.048 -0.073 0.000 1.291 128 H CB -0.389 29.257 29.762 -0.194 0.000 1.369 128 H HN 0.259 nan 8.280 nan 0.000 0.492 129 W N 0.094 121.347 121.300 -0.079 0.000 2.321 129 W HA -0.174 4.485 4.660 -0.002 0.000 0.306 129 W C 1.325 177.592 176.519 -0.420 0.000 1.217 129 W CA 0.958 58.124 57.345 -0.298 0.000 1.257 129 W CB -1.256 28.015 29.460 -0.316 0.000 1.145 129 W HN 0.226 nan 8.180 nan 0.000 0.509 130 F N 0.758 120.811 119.950 0.171 0.000 2.713 130 F HA 0.271 4.791 4.527 -0.011 0.000 0.294 130 F C 1.799 177.640 175.800 0.069 0.000 1.152 130 F CA 0.738 58.814 58.000 0.128 0.000 1.385 130 F CB -1.058 38.056 39.000 0.189 0.000 0.981 130 F HN -0.114 nan 8.300 nan 0.000 0.514 131 K N 0.461 120.903 120.400 0.071 0.000 1.749 131 K HA -0.366 3.946 4.320 -0.014 0.000 0.124 131 K C 0.717 177.349 176.600 0.053 0.000 0.981 131 K CA 2.556 58.848 56.287 0.009 0.000 0.341 131 K CB -1.705 30.787 32.500 -0.014 0.000 0.657 131 K HN 0.385 nan 8.250 nan 0.000 0.879 132 D N 0.858 121.295 120.400 0.062 0.000 2.895 132 D HA 0.480 5.112 4.640 -0.014 0.000 0.258 132 D C -0.330 176.022 176.300 0.086 0.000 1.311 132 D CA -0.104 53.924 54.000 0.047 0.000 0.843 132 D CB -0.087 40.725 40.800 0.020 0.000 1.055 132 D HN 0.466 nan 8.370 nan 0.000 0.486 133 L N 1.046 122.368 121.223 0.165 0.000 2.334 133 L HA 0.520 4.852 4.340 -0.014 0.000 0.272 133 L C -2.073 174.897 176.870 0.166 0.000 1.020 133 L CA -2.213 52.759 54.840 0.220 0.000 0.812 133 L CB 1.413 43.743 42.059 0.453 0.000 1.264 133 L HN -0.125 nan 8.230 nan 0.000 0.439 134 P HA 0.204 nan 4.420 nan 0.000 0.276 134 P C -1.119 176.237 177.300 0.094 0.000 1.253 134 P CA 0.031 63.148 63.100 0.029 0.000 0.766 134 P CB 0.764 32.410 31.700 -0.091 0.000 0.845 135 I N 2.768 123.414 120.570 0.126 0.000 2.439 135 I HA 0.380 4.542 4.170 -0.014 0.000 0.285 135 I C 0.188 176.386 176.117 0.135 0.000 1.021 135 I CA -1.128 60.255 61.300 0.139 0.000 1.091 135 I CB 1.619 39.762 38.000 0.238 0.000 1.242 135 I HN 0.316 nan 8.210 nan 0.000 0.439 136 A N 8.009 130.868 122.820 0.064 0.000 2.249 136 A HA 0.690 5.001 4.320 -0.014 0.000 0.314 136 A C -0.324 177.240 177.584 -0.034 0.000 1.290 136 A CA -0.461 51.601 52.037 0.043 0.000 0.893 136 A CB 0.420 19.462 19.000 0.069 0.000 1.165 136 A HN 0.494 nan 8.150 nan 0.000 0.530 137 I N 2.273 122.801 120.570 -0.070 0.000 2.315 137 I HA 0.269 4.431 4.170 -0.014 0.000 0.291 137 I C 0.399 176.488 176.117 -0.046 0.000 1.006 137 I CA -0.038 61.190 61.300 -0.119 0.000 1.265 137 I CB 1.082 38.923 38.000 -0.265 0.000 1.387 137 I HN 0.840 nan 8.210 nan 0.000 0.475 138 E N 7.591 127.784 120.200 -0.011 0.000 2.092 138 E HA 0.486 4.828 4.350 -0.014 0.000 0.271 138 E C -1.397 175.260 176.600 0.094 0.000 0.919 138 E CA -0.554 55.865 56.400 0.032 0.000 0.760 138 E CB 0.991 30.708 29.700 0.029 0.000 1.106 138 E HN 0.507 nan 8.360 nan 0.000 0.408 139 L N 4.427 125.701 121.223 0.086 0.000 2.334 139 L HA 0.496 4.828 4.340 -0.014 0.000 0.277 139 L C 0.742 177.719 176.870 0.178 0.000 1.075 139 L CA -0.831 54.085 54.840 0.126 0.000 0.804 139 L CB 1.081 43.125 42.059 -0.024 0.000 1.174 139 L HN 0.503 nan 8.230 nan 0.000 0.438 140 R N 2.069 122.700 120.500 0.219 0.000 2.727 140 R HA 0.270 4.602 4.340 -0.014 0.000 0.410 140 R C -0.816 175.598 176.300 0.189 0.000 1.101 140 R CA -0.194 55.996 56.100 0.151 0.000 1.045 140 R CB -0.037 30.319 30.300 0.092 0.000 1.380 140 R HN 0.560 nan 8.270 nan 0.000 0.587 141 N N 1.447 120.320 118.700 0.289 0.000 2.500 141 N HA -0.003 4.728 4.740 -0.014 0.000 0.291 141 N C 0.169 175.866 175.510 0.312 0.000 1.092 141 N CA -0.127 53.076 53.050 0.256 0.000 0.890 141 N CB 1.231 39.869 38.487 0.252 0.000 1.466 141 N HN 0.002 nan 8.380 nan 0.000 0.507 142 N N 1.994 120.807 118.700 0.188 0.000 2.585 142 N HA -0.168 4.564 4.740 -0.014 0.000 0.188 142 N C 1.284 176.923 175.510 0.215 0.000 1.102 142 N CA 1.142 54.326 53.050 0.224 0.000 0.920 142 N CB -0.280 38.271 38.487 0.107 0.000 0.963 142 N HN 0.490 nan 8.380 nan 0.000 0.447 143 S N -0.583 115.158 115.700 0.069 0.000 2.383 143 S HA -0.171 4.291 4.470 -0.014 0.000 0.229 143 S C 1.640 176.163 174.600 -0.128 0.000 1.030 143 S CA 0.715 58.858 58.200 -0.095 0.000 1.002 143 S CB -1.089 61.895 63.200 -0.360 0.000 0.829 143 S HN 0.548 nan 8.310 nan 0.000 0.467 144 W N 0.451 121.713 121.300 -0.063 0.000 2.402 144 W HA 0.132 4.783 4.660 -0.014 0.000 0.286 144 W C 1.294 177.705 176.519 -0.179 0.000 1.221 144 W CA 0.112 57.340 57.345 -0.195 0.000 1.257 144 W CB -0.400 28.907 29.460 -0.254 0.000 1.120 144 W HN 0.334 nan 8.180 nan 0.000 0.551 145 Y N 0.596 121.011 120.300 0.191 0.000 2.532 145 Y HA 0.175 4.716 4.550 -0.014 0.000 0.283 145 Y C 0.984 176.956 175.900 0.119 0.000 1.181 145 Y CA -0.206 57.959 58.100 0.108 0.000 1.256 145 Y CB -0.752 37.769 38.460 0.102 0.000 1.112 145 Y HN -0.108 nan 8.280 nan 0.000 0.521 146 Q N 0.673 120.619 119.800 0.245 0.000 2.382 146 Q HA 0.064 4.395 4.340 -0.014 0.000 0.229 146 Q C -1.491 174.563 176.000 0.089 0.000 1.006 146 Q CA -1.707 54.195 55.803 0.166 0.000 0.916 146 Q CB 0.510 29.353 28.738 0.174 0.000 1.235 146 Q HN 0.041 nan 8.270 nan 0.000 0.512 147 P HA -0.173 nan 4.420 nan 0.000 0.218 147 P C 0.475 177.720 177.300 -0.092 0.000 1.149 147 P CA 1.284 64.378 63.100 -0.010 0.000 0.817 147 P CB 0.089 31.777 31.700 -0.020 0.000 0.785 148 N N -1.590 116.974 118.700 -0.225 0.000 2.461 148 N HA -0.026 4.706 4.740 -0.014 0.000 0.188 148 N C 0.726 175.893 175.510 -0.572 0.000 1.134 148 N CA 0.783 53.571 53.050 -0.437 0.000 0.878 148 N CB -0.482 37.623 38.487 -0.635 0.000 0.972 148 N HN 0.182 nan 8.380 nan 0.000 0.456 149 F N -0.677 119.234 119.950 -0.065 0.000 2.577 149 F HA 0.265 4.784 4.527 -0.013 0.000 0.282 149 F C 2.151 177.902 175.800 -0.082 0.000 0.957 149 F CA -0.397 57.555 58.000 -0.080 0.000 1.168 149 F CB -0.664 38.264 39.000 -0.119 0.000 0.958 149 F HN -0.133 nan 8.300 nan 0.000 0.702 150 V N 1.561 121.526 119.914 0.085 0.000 2.277 150 V HA -0.335 3.776 4.120 -0.014 0.000 0.253 150 V C 2.400 178.404 176.094 -0.149 0.000 1.067 150 V CA 2.215 64.454 62.300 -0.102 0.000 1.047 150 V CB -0.181 31.582 31.823 -0.101 0.000 0.649 150 V HN 0.158 nan 8.190 nan 0.000 0.447 151 K N -0.470 119.887 120.400 -0.072 0.000 2.031 151 K HA -0.132 4.180 4.320 -0.014 0.000 0.205 151 K C 2.125 178.712 176.600 -0.021 0.000 1.049 151 K CA 1.841 58.087 56.287 -0.067 0.000 0.939 151 K CB -0.732 31.754 32.500 -0.023 0.000 0.717 151 K HN 0.609 nan 8.250 nan 0.000 0.438 152 Q N 0.531 120.346 119.800 0.024 0.000 2.135 152 Q HA -0.086 4.246 4.340 -0.014 0.000 0.204 152 Q C 2.017 178.076 176.000 0.098 0.000 0.981 152 Q CA 1.433 57.278 55.803 0.070 0.000 0.856 152 Q CB -0.239 28.554 28.738 0.093 0.000 0.902 152 Q HN 0.214 nan 8.270 nan 0.000 0.425 153 M N 0.139 119.779 119.600 0.067 0.000 2.086 153 M HA -0.138 4.333 4.480 -0.014 0.000 0.261 153 M C 1.834 178.161 176.300 0.044 0.000 1.067 153 M CA 1.613 56.946 55.300 0.056 0.000 1.116 153 M CB -0.400 32.200 32.600 -0.000 0.000 1.348 153 M HN 0.328 nan 8.290 nan 0.000 0.407 154 L N -0.165 121.011 121.223 -0.078 0.000 2.079 154 L HA -0.263 4.069 4.340 -0.014 0.000 0.210 154 L C 2.731 179.650 176.870 0.082 0.000 1.081 154 L CA 1.855 56.651 54.840 -0.073 0.000 0.752 154 L CB -0.940 40.942 42.059 -0.294 0.000 0.896 154 L HN 0.419 nan 8.230 nan 0.000 0.433 155 Q N -0.332 119.523 119.800 0.091 0.000 2.123 155 Q HA -0.228 4.103 4.340 -0.014 0.000 0.199 155 Q C 2.070 178.144 176.000 0.123 0.000 0.966 155 Q CA 1.633 57.499 55.803 0.105 0.000 0.845 155 Q CB -0.587 28.204 28.738 0.089 0.000 0.907 155 Q HN 0.641 nan 8.270 nan 0.000 0.439 156 F N 0.536 120.503 119.950 0.029 0.000 2.126 156 F HA -0.204 4.314 4.527 -0.015 0.000 0.299 156 F C 2.049 177.890 175.800 0.068 0.000 1.096 156 F CA 2.011 60.038 58.000 0.045 0.000 1.255 156 F CB -0.161 38.873 39.000 0.057 0.000 0.997 156 F HN 0.211 nan 8.300 nan 0.000 0.479 157 M N 0.281 120.017 119.600 0.227 0.000 2.099 157 M HA -0.169 4.303 4.480 -0.014 0.000 0.262 157 M C 2.270 178.580 176.300 0.017 0.000 1.067 157 M CA 1.447 56.860 55.300 0.188 0.000 1.124 157 M CB -1.341 31.384 32.600 0.208 0.000 1.353 157 M HN -0.006 nan 8.290 nan 0.000 0.410 158 K N 0.443 120.862 120.400 0.031 0.000 2.044 158 K HA -0.183 4.128 4.320 -0.014 0.000 0.210 158 K C 1.926 178.466 176.600 -0.100 0.000 1.049 158 K CA 1.661 57.942 56.287 -0.010 0.000 0.927 158 K CB -0.866 31.654 32.500 0.033 0.000 0.713 158 K HN 0.598 nan 8.250 nan 0.000 0.443 159 E N 0.136 120.253 120.200 -0.138 0.000 2.204 159 E HA -0.040 4.302 4.350 -0.014 0.000 0.194 159 E C 1.325 177.737 176.600 -0.314 0.000 0.989 159 E CA 0.756 57.041 56.400 -0.192 0.000 0.824 159 E CB -0.061 29.537 29.700 -0.169 0.000 0.756 159 E HN 0.364 nan 8.360 nan 0.000 0.477 160 N N 0.906 119.316 118.700 -0.483 0.000 2.276 160 N HA -0.006 4.726 4.740 -0.014 0.000 0.212 160 N C -0.432 174.625 175.510 -0.756 0.000 1.127 160 N CA 0.157 52.772 53.050 -0.725 0.000 0.834 160 N CB 0.842 38.660 38.487 -1.114 0.000 1.014 160 N HN 0.010 nan 8.380 nan 0.000 0.491 161 Q N -0.653 118.912 119.800 -0.393 0.000 2.426 161 Q HA -0.191 4.141 4.340 -0.014 0.000 0.254 161 Q C -0.797 175.102 176.000 -0.168 0.000 1.017 161 Q CA 0.773 56.431 55.803 -0.242 0.000 1.083 161 Q CB -2.089 26.523 28.738 -0.209 0.000 1.552 161 Q HN 0.282 nan 8.270 nan 0.000 0.532 162 F N -0.028 119.881 119.950 -0.068 0.000 2.443 162 F HA 0.294 4.812 4.527 -0.015 0.000 0.353 162 F C 1.131 176.914 175.800 -0.028 0.000 1.101 162 F CA -0.914 57.063 58.000 -0.038 0.000 1.226 162 F CB 1.260 40.249 39.000 -0.019 0.000 1.140 162 F HN -0.111 nan 8.300 nan 0.000 0.557 163 S N 4.926 120.743 115.700 0.195 0.000 2.592 163 S HA 0.291 4.753 4.470 -0.014 0.000 0.305 163 S C -0.560 174.077 174.600 0.061 0.000 1.118 163 S CA -0.785 57.468 58.200 0.088 0.000 1.075 163 S CB -0.624 62.607 63.200 0.053 0.000 1.107 163 S HN 0.490 nan 8.310 nan 0.000 0.503 164 L N 7.155 128.411 121.223 0.056 0.000 2.562 164 L HA 0.255 4.587 4.340 -0.014 0.000 0.271 164 L C -0.280 176.578 176.870 -0.019 0.000 1.167 164 L CA 0.559 55.407 54.840 0.014 0.000 0.917 164 L CB 0.260 42.329 42.059 0.017 0.000 1.187 164 L HN 0.398 nan 8.230 nan 0.000 0.482 165 V N 7.582 127.481 119.914 -0.025 0.000 2.529 165 V HA 0.029 4.141 4.120 -0.014 0.000 0.292 165 V C 0.787 176.824 176.094 -0.095 0.000 1.028 165 V CA -0.058 62.204 62.300 -0.063 0.000 1.074 165 V CB 0.385 32.195 31.823 -0.022 0.000 0.958 165 V HN 0.569 nan 8.190 nan 0.000 0.481 166 I N 6.119 126.532 120.570 -0.263 0.000 2.421 166 I HA 0.143 4.305 4.170 -0.014 0.000 0.291 166 I C 0.028 176.067 176.117 -0.130 0.000 1.089 166 I CA 0.215 61.312 61.300 -0.337 0.000 1.354 166 I CB 0.644 38.142 38.000 -0.836 0.000 1.413 166 I HN 0.307 nan 8.210 nan 0.000 0.513 167 V N 5.417 125.329 119.914 -0.003 0.000 2.539 167 V HA 0.280 4.392 4.120 -0.014 0.000 0.292 167 V C -0.273 176.048 176.094 0.378 0.000 1.045 167 V CA -0.385 62.022 62.300 0.177 0.000 0.945 167 V CB 1.884 33.773 31.823 0.110 0.000 0.993 167 V HN 0.655 nan 8.190 nan 0.000 0.464 168 D N 2.685 123.396 120.400 0.519 0.000 2.375 168 D HA 0.384 5.016 4.640 -0.014 0.000 0.259 168 D C -0.300 176.237 176.300 0.395 0.000 1.235 168 D CA -0.409 53.911 54.000 0.533 0.000 0.924 168 D CB 0.842 42.023 40.800 0.635 0.000 1.143 168 D HN 0.803 nan 8.370 nan 0.000 0.529 169 E N 1.170 121.514 120.200 0.240 0.000 2.339 169 E HA 0.709 5.051 4.350 -0.014 0.000 0.262 169 E C -2.650 173.998 176.600 0.080 0.000 0.934 169 E CA -2.631 53.859 56.400 0.149 0.000 0.802 169 E CB 1.372 31.089 29.700 0.028 0.000 1.275 169 E HN -0.006 nan 8.360 nan 0.000 0.427 170 P HA -0.026 nan 4.420 nan 0.000 0.263 170 P C -0.804 176.505 177.300 0.014 0.000 1.195 170 P CA 0.027 63.165 63.100 0.064 0.000 0.762 170 P CB 0.327 32.186 31.700 0.266 0.000 0.799 171 Q N 3.661 123.440 119.800 -0.035 0.000 2.837 171 Q HA 0.162 4.493 4.340 -0.014 0.000 0.235 171 Q C 0.285 176.185 176.000 -0.167 0.000 1.348 171 Q CA -0.043 55.714 55.803 -0.076 0.000 0.990 171 Q CB -0.281 28.427 28.738 -0.049 0.000 1.570 171 Q HN 0.382 nan 8.270 nan 0.000 0.575 172 I N 3.210 123.611 120.570 -0.283 0.000 2.720 172 I HA 0.102 4.264 4.170 -0.014 0.000 0.287 172 I C -1.640 174.160 176.117 -0.528 0.000 1.090 172 I CA -2.768 58.167 61.300 -0.607 0.000 1.384 172 I CB 0.272 37.658 38.000 -1.023 0.000 1.420 172 I HN 0.139 nan 8.210 nan 0.000 0.575 173 P HA 0.077 nan 4.420 nan 0.000 0.235 173 P C 0.002 177.074 177.300 -0.379 0.000 1.765 173 P CA 0.202 63.069 63.100 -0.388 0.000 1.034 173 P CB -0.251 31.282 31.700 -0.279 0.000 1.984 174 T N -1.538 112.828 114.554 -0.312 0.000 2.812 174 T HA 0.203 4.544 4.350 -0.014 0.000 0.137 174 T C 0.512 175.150 174.700 -0.102 0.000 0.815 174 T CA -0.199 61.787 62.100 -0.191 0.000 0.763 174 T CB 0.367 69.109 68.868 -0.211 0.000 2.198 174 T HN 0.118 nan 8.240 nan 0.000 0.333 175 N N 2.370 121.025 118.700 -0.074 0.000 2.588 175 N HA 0.282 5.013 4.740 -0.014 0.000 0.298 175 N C -2.924 172.582 175.510 -0.007 0.000 1.718 175 N CA -1.038 51.999 53.050 -0.022 0.000 0.888 175 N CB 1.920 40.414 38.487 0.011 0.000 1.389 175 N HN 0.401 nan 8.380 nan 0.000 0.491 176 P HA 0.079 nan 4.420 nan 0.000 0.274 176 P C -0.014 177.264 177.300 -0.038 0.000 1.231 176 P CA -0.008 63.071 63.100 -0.035 0.000 0.790 176 P CB 1.576 33.239 31.700 -0.062 0.000 0.951 177 V N 4.422 124.298 119.914 -0.064 0.000 2.498 177 V HA 0.234 4.346 4.120 -0.014 0.000 0.279 177 V C -1.573 174.414 176.094 -0.178 0.000 1.048 177 V CA -1.648 60.530 62.300 -0.203 0.000 0.967 177 V CB 0.673 32.336 31.823 -0.268 0.000 0.988 177 V HN 0.624 nan 8.190 nan 0.000 0.473 178 P HA 0.104 nan 4.420 nan 0.000 0.274 178 P C -0.630 176.689 177.300 0.033 0.000 1.246 178 P CA -0.459 62.619 63.100 -0.037 0.000 0.795 178 P CB 0.586 32.301 31.700 0.026 0.000 1.006 179 F N 2.391 122.348 119.950 0.011 0.000 2.468 179 F HA 0.143 4.662 4.527 -0.014 0.000 0.356 179 F C -0.319 175.547 175.800 0.110 0.000 1.167 179 F CA -0.089 57.956 58.000 0.076 0.000 1.135 179 F CB -0.535 38.514 39.000 0.082 0.000 1.197 179 F HN 0.176 nan 8.300 nan 0.000 0.569 180 Y N 8.460 128.609 120.300 -0.250 0.000 2.915 180 Y HA 0.383 4.925 4.550 -0.013 0.000 0.350 180 Y C -2.194 173.603 175.900 -0.172 0.000 1.061 180 Y CA -3.443 54.602 58.100 -0.092 0.000 1.179 180 Y CB 0.150 38.673 38.460 0.106 0.000 1.180 180 Y HN 0.372 nan 8.280 nan 0.000 0.605 181 P HA 0.030 nan 4.420 nan 0.000 0.263 181 P C -1.310 176.094 177.300 0.174 0.000 1.247 181 P CA 0.730 63.778 63.100 -0.086 0.000 0.876 181 P CB -0.016 31.699 31.700 0.025 0.000 0.928 182 Y N 2.726 123.035 120.300 0.016 0.000 2.436 182 Y HA 0.267 4.808 4.550 -0.014 0.000 0.327 182 Y C -1.215 174.686 175.900 0.002 0.000 1.138 182 Y CA -0.980 57.171 58.100 0.085 0.000 1.042 182 Y CB 1.714 40.324 38.460 0.249 0.000 1.302 182 Y HN -0.013 nan 8.280 nan 0.000 0.439 183 V N 5.892 125.588 119.914 -0.363 0.000 2.353 183 V HA 0.128 4.239 4.120 -0.014 0.000 0.264 183 V C 0.883 176.853 176.094 -0.207 0.000 1.049 183 V CA 0.728 62.891 62.300 -0.228 0.000 0.896 183 V CB 0.670 32.369 31.823 -0.206 0.000 1.025 183 V HN 0.995 nan 8.190 nan 0.000 0.475 184 T N 0.800 115.362 114.554 0.014 0.000 3.009 184 T HA 0.036 4.378 4.350 -0.014 0.000 0.258 184 T C 0.822 175.532 174.700 0.017 0.000 1.063 184 T CA 0.324 62.476 62.100 0.086 0.000 1.139 184 T CB 0.039 68.991 68.868 0.140 0.000 0.890 184 T HN 0.461 nan 8.240 nan 0.000 0.471 185 N N 2.057 120.753 118.700 -0.007 0.000 2.491 185 N HA 0.341 5.073 4.740 -0.014 0.000 0.274 185 N C -2.340 173.146 175.510 -0.041 0.000 1.023 185 N CA -2.512 50.523 53.050 -0.025 0.000 0.902 185 N CB 2.339 40.818 38.487 -0.013 0.000 1.267 185 N HN -0.068 nan 8.380 nan 0.000 0.503 186 P HA -0.039 nan 4.420 nan 0.000 0.222 186 P C 0.479 177.761 177.300 -0.030 0.000 1.147 186 P CA 0.842 63.917 63.100 -0.042 0.000 0.790 186 P CB 0.610 32.287 31.700 -0.037 0.000 0.780 187 N N 0.216 118.890 118.700 -0.042 0.000 2.354 187 N HA 0.024 4.755 4.740 -0.014 0.000 0.179 187 N C 0.988 176.447 175.510 -0.086 0.000 1.021 187 N CA 0.598 53.615 53.050 -0.055 0.000 0.887 187 N CB 0.120 38.566 38.487 -0.068 0.000 0.974 187 N HN 0.334 nan 8.380 nan 0.000 0.437 188 L N -2.738 118.434 121.223 -0.086 0.000 2.549 188 L HA 0.608 4.939 4.340 -0.014 0.000 0.259 188 L C -1.353 175.514 176.870 -0.005 0.000 0.934 188 L CA -0.791 53.986 54.840 -0.106 0.000 0.865 188 L CB 1.846 43.699 42.059 -0.343 0.000 1.352 188 L HN -0.398 nan 8.230 nan 0.000 0.410 189 V N 3.058 123.030 119.914 0.096 0.000 2.919 189 V HA 0.741 4.852 4.120 -0.014 0.000 0.316 189 V C -0.890 175.316 176.094 0.187 0.000 1.077 189 V CA -0.671 61.678 62.300 0.080 0.000 0.977 189 V CB 2.174 34.027 31.823 0.051 0.000 1.039 189 V HN 0.716 nan 8.190 nan 0.000 0.441 190 L N 2.444 123.682 121.223 0.025 0.000 2.516 190 L HA 0.649 4.980 4.340 -0.014 0.000 0.267 190 L C -1.411 175.360 176.870 -0.164 0.000 0.957 190 L CA 0.044 54.902 54.840 0.029 0.000 0.860 190 L CB 1.461 43.570 42.059 0.084 0.000 1.265 190 L HN 0.438 nan 8.230 nan 0.000 0.403 191 F N 3.877 123.705 119.950 -0.203 0.000 2.399 191 F HA 0.706 5.225 4.527 -0.014 0.000 0.328 191 F C 0.497 175.982 175.800 -0.525 0.000 1.084 191 F CA -0.305 57.475 58.000 -0.366 0.000 1.053 191 F CB 1.393 40.066 39.000 -0.545 0.000 1.209 191 F HN 0.269 nan 8.300 nan 0.000 0.502 192 R N 2.233 122.529 120.500 -0.340 0.000 2.518 192 R HA 0.317 4.648 4.340 -0.014 0.000 0.296 192 R C -1.985 174.120 176.300 -0.326 0.000 1.080 192 R CA -0.656 55.193 56.100 -0.418 0.000 0.922 192 R CB 1.203 31.380 30.300 -0.204 0.000 1.184 192 R HN 0.339 nan 8.270 nan 0.000 0.445 193 F N 3.201 123.008 119.950 -0.239 0.000 2.371 193 F HA 0.299 4.819 4.527 -0.013 0.000 0.363 193 F C 1.498 177.245 175.800 -0.089 0.000 1.122 193 F CA -0.648 57.285 58.000 -0.113 0.000 1.129 193 F CB 0.620 39.438 39.000 -0.304 0.000 1.173 193 F HN 0.435 nan 8.300 nan 0.000 0.489 194 H N 1.817 121.056 119.070 0.282 0.000 2.551 194 H HA 0.327 4.874 4.556 -0.014 0.000 0.271 194 H C 1.324 176.705 175.328 0.088 0.000 0.984 194 H CA 0.608 56.745 56.048 0.148 0.000 1.164 194 H CB 0.481 30.293 29.762 0.084 0.000 1.437 194 H HN 0.819 nan 8.280 nan 0.000 0.550 195 G N 1.507 110.434 108.800 0.211 0.000 2.710 195 G HA2 -0.216 3.736 3.960 -0.014 0.000 0.668 195 G HA3 -0.216 3.736 3.960 -0.014 0.000 0.668 195 G C -0.340 174.368 174.900 -0.320 0.000 1.320 195 G CA -0.851 44.154 45.100 -0.158 0.000 0.860 195 G HN 0.383 nan 8.290 nan 0.000 0.538 196 R N -0.048 119.809 120.500 -1.070 0.000 2.718 196 R HA 0.233 4.565 4.340 -0.014 0.000 0.307 196 R C 0.176 176.041 176.300 -0.725 0.000 1.244 196 R CA -0.599 55.025 56.100 -0.794 0.000 1.348 196 R CB 0.387 30.285 30.300 -0.670 0.000 1.304 196 R HN 0.324 nan 8.270 nan 0.000 0.663 197 N N 1.205 119.726 118.700 -0.299 0.000 2.843 197 N HA 0.097 4.828 4.740 -0.014 0.000 0.284 197 N C 1.119 176.806 175.510 0.295 0.000 1.274 197 N CA -0.121 52.981 53.050 0.087 0.000 1.045 197 N CB 0.503 39.102 38.487 0.188 0.000 1.370 197 N HN 0.432 nan 8.380 nan 0.000 0.525 198 A N 0.455 123.362 122.820 0.145 0.000 1.892 198 A HA 0.015 4.326 4.320 -0.014 0.000 0.218 198 A C 1.257 178.954 177.584 0.188 0.000 1.188 198 A CA 1.311 53.426 52.037 0.131 0.000 0.631 198 A CB -0.838 18.176 19.000 0.022 0.000 0.822 198 A HN 0.499 nan 8.150 nan 0.000 0.447 199 A N -1.854 121.071 122.820 0.175 0.000 2.450 199 A HA 0.471 4.783 4.320 -0.014 0.000 0.255 199 A C 1.480 179.211 177.584 0.244 0.000 1.096 199 A CA 0.590 52.736 52.037 0.182 0.000 0.778 199 A CB -0.399 18.687 19.000 0.144 0.000 1.031 199 A HN 2.101 nan 8.150 nan 0.000 0.494 200 G N 0.780 109.715 108.800 0.226 0.000 2.238 200 G HA2 -0.234 3.717 3.960 -0.014 0.000 0.217 200 G HA3 -0.234 3.717 3.960 -0.014 0.000 0.217 200 G C 0.089 175.179 174.900 0.316 0.000 0.996 200 G CA 0.117 45.373 45.100 0.260 0.000 0.632 200 G HN 1.433 nan 8.290 nan 0.000 0.503 201 W N 3.117 124.443 121.300 0.043 0.000 2.304 201 W HA 0.658 5.309 4.660 -0.014 0.000 0.313 201 W C -0.376 176.008 176.519 -0.225 0.000 1.323 201 W CA -0.584 56.545 57.345 -0.360 0.000 1.223 201 W CB 0.430 29.388 29.460 -0.836 0.000 1.237 201 W HN 0.044 nan 8.180 nan 0.000 0.535 202 L N 6.227 126.796 121.223 -1.090 0.000 2.362 202 L HA 0.547 4.879 4.340 -0.014 0.000 0.271 202 L C 0.333 176.222 176.870 -1.635 0.000 1.002 202 L CA -1.084 53.088 54.840 -1.113 0.000 0.818 202 L CB 0.966 42.734 42.059 -0.485 0.000 1.298 202 L HN 0.654 nan 8.230 nan 0.000 0.420 203 A N 2.919 124.862 122.820 -1.461 0.000 2.462 203 A HA 0.280 4.592 4.320 -0.014 0.000 0.243 203 A C 0.780 178.107 177.584 -0.429 0.000 1.076 203 A CA 0.053 51.579 52.037 -0.851 0.000 0.773 203 A CB -0.206 18.552 19.000 -0.402 0.000 1.010 203 A HN 0.910 nan 8.150 nan 0.000 0.493 204 N N -0.058 118.502 118.700 -0.234 0.000 2.741 204 N HA -0.162 4.570 4.740 -0.014 0.000 0.250 204 N C -0.682 174.757 175.510 -0.118 0.000 1.115 204 N CA 1.576 54.555 53.050 -0.119 0.000 0.724 204 N CB -0.935 37.498 38.487 -0.091 0.000 1.090 204 N HN 0.871 nan 8.380 nan 0.000 0.558 205 D N -0.287 120.016 120.400 -0.161 0.000 2.280 205 D HA 0.606 5.238 4.640 -0.014 0.000 0.236 205 D C 0.899 177.227 176.300 0.046 0.000 1.082 205 D CA 0.001 53.951 54.000 -0.083 0.000 0.834 205 D CB 1.249 41.961 40.800 -0.147 0.000 1.100 205 D HN 0.176 nan 8.370 nan 0.000 0.486 206 A N 4.232 127.084 122.820 0.054 0.000 2.016 206 A HA -0.065 4.247 4.320 -0.014 0.000 0.217 206 A C 1.551 179.206 177.584 0.118 0.000 1.162 206 A CA 0.719 52.809 52.037 0.089 0.000 0.662 206 A CB -0.146 18.888 19.000 0.056 0.000 0.812 206 A HN 0.578 nan 8.150 nan 0.000 0.450 207 E N -0.706 119.559 120.200 0.109 0.000 2.511 207 E HA -0.113 4.229 4.350 -0.014 0.000 0.196 207 E C 1.367 178.071 176.600 0.173 0.000 1.066 207 E CA -0.133 56.331 56.400 0.107 0.000 0.871 207 E CB -0.343 29.403 29.700 0.077 0.000 0.863 207 E HN 0.906 nan 8.360 nan 0.000 0.520 208 W N 1.988 123.305 121.300 0.029 0.000 2.465 208 W HA -0.163 4.489 4.660 -0.014 0.000 0.268 208 W C 1.865 178.438 176.519 0.089 0.000 1.242 208 W CA 0.819 58.210 57.345 0.077 0.000 1.248 208 W CB 0.031 29.561 29.460 0.116 0.000 1.118 208 W HN 0.102 nan 8.180 nan 0.000 0.587 209 R N 1.359 121.891 120.500 0.054 0.000 2.096 209 R HA -0.249 4.083 4.340 -0.014 0.000 0.240 209 R C 2.490 178.714 176.300 -0.127 0.000 1.139 209 R CA 3.244 59.321 56.100 -0.038 0.000 0.952 209 R CB -0.473 29.849 30.300 0.037 0.000 0.854 209 R HN 0.100 nan 8.270 nan 0.000 0.436 210 K N 0.917 121.267 120.400 -0.084 0.000 2.211 210 K HA 0.025 4.337 4.320 -0.014 0.000 0.201 210 K C 1.948 178.463 176.600 -0.142 0.000 1.052 210 K CA 1.163 57.399 56.287 -0.084 0.000 0.973 210 K CB -0.166 32.318 32.500 -0.027 0.000 0.766 210 K HN 0.318 nan 8.250 nan 0.000 0.466 211 K N 0.506 120.807 120.400 -0.165 0.000 2.217 211 K HA -0.107 4.204 4.320 -0.014 0.000 0.202 211 K C 2.403 178.693 176.600 -0.515 0.000 1.051 211 K CA 1.243 57.433 56.287 -0.161 0.000 0.952 211 K CB 0.027 32.603 32.500 0.127 0.000 0.736 211 K HN 0.524 nan 8.250 nan 0.000 0.453 212 R N 0.792 120.636 120.500 -1.093 0.000 2.120 212 R HA -0.069 4.263 4.340 -0.014 0.000 0.234 212 R C 1.159 177.179 176.300 -0.466 0.000 1.123 212 R CA 1.772 57.049 56.100 -1.371 0.000 0.975 212 R CB -0.676 28.732 30.300 -1.487 0.000 0.866 212 R HN 0.039 nan 8.270 nan 0.000 0.446 213 T N -1.247 113.146 114.554 -0.268 0.000 3.215 213 T HA 0.279 4.621 4.350 -0.014 0.000 0.271 213 T C -0.027 174.662 174.700 -0.017 0.000 1.012 213 T CA -0.638 61.423 62.100 -0.065 0.000 0.899 213 T CB 0.367 69.234 68.868 -0.002 0.000 1.089 213 T HN 0.077 nan 8.240 nan 0.000 0.552 214 L N 2.388 123.591 121.223 -0.033 0.000 2.288 214 L HA 0.676 5.008 4.340 -0.014 0.000 0.283 214 L C -1.400 175.556 176.870 0.143 0.000 1.072 214 L CA -0.917 53.943 54.840 0.033 0.000 0.862 214 L CB -0.290 41.777 42.059 0.014 0.000 1.245 214 L HN 0.377 nan 8.230 nan 0.000 0.432 215 Y N 2.919 123.174 120.300 -0.075 0.000 2.604 215 Y HA 0.386 4.927 4.550 -0.014 0.000 0.331 215 Y C -1.552 174.278 175.900 -0.117 0.000 1.158 215 Y CA -1.168 56.858 58.100 -0.124 0.000 1.056 215 Y CB 1.337 39.648 38.460 -0.249 0.000 1.330 215 Y HN 0.601 nan 8.280 nan 0.000 0.457 216 H N 3.883 122.519 119.070 -0.723 0.000 2.991 216 H HA 0.441 4.988 4.556 -0.014 0.000 0.304 216 H C -1.775 173.223 175.328 -0.550 0.000 1.040 216 H CA -0.533 55.232 56.048 -0.472 0.000 1.410 216 H CB 0.190 29.764 29.762 -0.313 0.000 1.529 216 H HN 0.521 nan 8.280 nan 0.000 0.509 217 Y N 3.106 123.136 120.300 -0.450 0.000 2.717 217 Y HA -0.046 4.495 4.550 -0.014 0.000 0.330 217 Y C 1.046 176.705 175.900 -0.401 0.000 1.217 217 Y CA 0.411 58.341 58.100 -0.283 0.000 1.506 217 Y CB -0.008 38.388 38.460 -0.107 0.000 1.268 217 Y HN 0.767 nan 8.280 nan 0.000 0.561 218 N N -0.945 117.731 118.700 -0.041 0.000 2.408 218 N HA 0.123 4.855 4.740 -0.014 0.000 0.260 218 N C 0.950 176.440 175.510 -0.032 0.000 1.242 218 N CA 0.044 53.072 53.050 -0.037 0.000 0.959 218 N CB 0.394 38.885 38.487 0.006 0.000 1.201 218 N HN 0.579 nan 8.380 nan 0.000 0.511 219 T N -3.371 111.167 114.554 -0.026 0.000 2.759 219 T HA -0.308 4.034 4.350 -0.014 0.000 0.269 219 T C 1.570 176.245 174.700 -0.040 0.000 1.042 219 T CA 1.606 63.686 62.100 -0.034 0.000 1.140 219 T CB -0.472 68.385 68.868 -0.019 0.000 0.864 219 T HN 0.601 nan 8.240 nan 0.000 0.455 220 Q N 1.674 121.458 119.800 -0.027 0.000 2.084 220 Q HA -0.094 4.238 4.340 -0.014 0.000 0.202 220 Q C 2.174 178.138 176.000 -0.059 0.000 0.978 220 Q CA 1.889 57.672 55.803 -0.033 0.000 0.844 220 Q CB -0.429 28.300 28.738 -0.015 0.000 0.898 220 Q HN 0.758 nan 8.270 nan 0.000 0.426 221 E N -0.409 119.762 120.200 -0.049 0.000 2.072 221 E HA -0.135 4.207 4.350 -0.014 0.000 0.191 221 E C 1.884 178.342 176.600 -0.238 0.000 0.985 221 E CA 0.994 57.332 56.400 -0.103 0.000 0.801 221 E CB -0.077 29.654 29.700 0.053 0.000 0.750 221 E HN 0.360 nan 8.360 nan 0.000 0.452 222 I N 1.285 121.745 120.570 -0.183 0.000 2.208 222 I HA -0.259 3.903 4.170 -0.014 0.000 0.245 222 I C 2.526 178.536 176.117 -0.178 0.000 1.097 222 I CA 1.208 62.384 61.300 -0.208 0.000 1.363 222 I CB -1.385 36.549 38.000 -0.111 0.000 1.051 222 I HN 0.041 nan 8.210 nan 0.000 0.413 223 A N 0.732 123.479 122.820 -0.123 0.000 1.908 223 A HA -0.227 4.085 4.320 -0.014 0.000 0.218 223 A C 1.992 179.508 177.584 -0.112 0.000 1.181 223 A CA 2.040 54.021 52.037 -0.094 0.000 0.627 223 A CB -0.601 18.361 19.000 -0.064 0.000 0.818 223 A HN 0.388 nan 8.150 nan 0.000 0.445 224 D N 0.079 120.391 120.400 -0.146 0.000 2.097 224 D HA -0.102 4.529 4.640 -0.014 0.000 0.197 224 D C 1.985 178.162 176.300 -0.206 0.000 0.984 224 D CA 1.119 55.025 54.000 -0.157 0.000 0.826 224 D CB -0.394 40.296 40.800 -0.183 0.000 0.973 224 D HN 0.462 nan 8.370 nan 0.000 0.460 225 L N 0.725 121.741 121.223 -0.345 0.000 2.093 225 L HA -0.130 4.202 4.340 -0.014 0.000 0.208 225 L C 2.543 179.282 176.870 -0.219 0.000 1.085 225 L CA 0.762 55.351 54.840 -0.419 0.000 0.755 225 L CB -0.336 41.204 42.059 -0.865 0.000 0.904 225 L HN -0.068 nan 8.230 nan 0.000 0.435 226 S N -0.099 115.496 115.700 -0.175 0.000 2.359 226 S HA -0.245 4.217 4.470 -0.014 0.000 0.224 226 S C 2.359 176.923 174.600 -0.061 0.000 1.035 226 S CA 1.676 59.817 58.200 -0.098 0.000 1.018 226 S CB -0.482 62.676 63.200 -0.071 0.000 0.876 226 S HN 0.620 nan 8.310 nan 0.000 0.448 227 E N 1.297 121.471 120.200 -0.043 0.000 2.118 227 E HA -0.034 4.308 4.350 -0.014 0.000 0.195 227 E C 2.145 178.773 176.600 0.047 0.000 0.992 227 E CA 1.486 57.886 56.400 -0.001 0.000 0.804 227 E CB -1.176 28.524 29.700 0.000 0.000 0.741 227 E HN 0.622 nan 8.360 nan 0.000 0.458 228 A N 0.330 123.201 122.820 0.086 0.000 1.858 228 A HA -0.002 4.310 4.320 -0.014 0.000 0.216 228 A C 2.744 180.439 177.584 0.184 0.000 1.190 228 A CA 1.908 54.085 52.037 0.233 0.000 0.617 228 A CB -0.630 18.675 19.000 0.508 0.000 0.827 228 A HN 0.499 nan 8.150 nan 0.000 0.443 229 V N 0.043 119.914 119.914 -0.071 0.000 2.343 229 V HA -0.268 3.843 4.120 -0.014 0.000 0.247 229 V C 3.098 179.202 176.094 0.018 0.000 1.051 229 V CA 2.115 64.307 62.300 -0.180 0.000 1.036 229 V CB -1.290 30.313 31.823 -0.367 0.000 0.654 229 V HN 0.658 nan 8.190 nan 0.000 0.451 230 L N 0.002 121.229 121.223 0.007 0.000 2.083 230 L HA -0.142 4.190 4.340 -0.014 0.000 0.209 230 L C 2.624 179.514 176.870 0.033 0.000 1.083 230 L CA 2.869 57.719 54.840 0.018 0.000 0.752 230 L CB -1.610 40.454 42.059 0.009 0.000 0.899 230 L HN 0.428 nan 8.230 nan 0.000 0.433 231 K N -1.280 119.157 120.400 0.061 0.000 2.025 231 K HA -0.099 4.212 4.320 -0.014 0.000 0.207 231 K C 2.322 178.958 176.600 0.060 0.000 1.049 231 K CA 1.676 58.000 56.287 0.061 0.000 0.933 231 K CB -0.421 32.132 32.500 0.087 0.000 0.714 231 K HN 0.714 nan 8.250 nan 0.000 0.438 232 M N 1.355 121.030 119.600 0.126 0.000 2.229 232 M HA -0.022 4.450 4.480 -0.014 0.000 0.264 232 M C 2.383 178.714 176.300 0.052 0.000 1.063 232 M CA 2.014 57.386 55.300 0.119 0.000 1.114 232 M CB -1.205 31.557 32.600 0.269 0.000 1.387 232 M HN 0.512 nan 8.290 nan 0.000 0.420 233 S N -0.133 115.591 115.700 0.040 0.000 2.447 233 S HA -0.135 4.327 4.470 -0.014 0.000 0.233 233 S C 1.756 176.212 174.600 -0.240 0.000 1.006 233 S CA 0.737 58.912 58.200 -0.042 0.000 0.957 233 S CB -0.450 62.751 63.200 0.001 0.000 0.773 233 S HN 0.555 nan 8.310 nan 0.000 0.507 234 Q N 0.873 120.567 119.800 -0.177 0.000 2.230 234 Q HA 0.027 4.359 4.340 -0.014 0.000 0.202 234 Q C 1.774 177.652 176.000 -0.203 0.000 0.963 234 Q CA 1.268 56.933 55.803 -0.231 0.000 0.866 234 Q CB -0.088 28.601 28.738 -0.083 0.000 0.931 234 Q HN 0.732 nan 8.270 nan 0.000 0.452 235 E N -0.396 119.730 120.200 -0.123 0.000 2.452 235 E HA 0.196 4.538 4.350 -0.014 0.000 0.197 235 E C -0.210 176.347 176.600 -0.072 0.000 1.022 235 E CA -0.039 56.312 56.400 -0.082 0.000 0.890 235 E CB 0.776 30.433 29.700 -0.070 0.000 0.918 235 E HN 0.144 nan 8.360 nan 0.000 0.496 236 A N 0.435 123.204 122.820 -0.086 0.000 2.413 236 A HA 0.319 4.630 4.320 -0.014 0.000 0.307 236 A C 0.592 178.184 177.584 0.014 0.000 1.087 236 A CA -0.670 51.351 52.037 -0.026 0.000 0.750 236 A CB 1.840 20.840 19.000 0.001 0.000 1.296 236 A HN -0.105 nan 8.150 nan 0.000 0.423 237 K N 0.141 120.581 120.400 0.066 0.000 2.031 237 K HA 0.058 4.369 4.320 -0.014 0.000 0.205 237 K C 0.330 177.005 176.600 0.125 0.000 1.049 237 K CA 1.729 58.093 56.287 0.129 0.000 0.939 237 K CB -0.176 32.361 32.500 0.061 0.000 0.717 237 K HN 0.797 nan 8.250 nan 0.000 0.438 238 E N 0.055 120.299 120.200 0.074 0.000 2.210 238 E HA 0.407 4.749 4.350 -0.014 0.000 0.266 238 E C -1.469 175.255 176.600 0.206 0.000 0.883 238 E CA -0.598 55.874 56.400 0.120 0.000 0.761 238 E CB 2.161 31.857 29.700 -0.006 0.000 1.156 238 E HN 0.061 nan 8.360 nan 0.000 0.412 239 V N 1.671 121.753 119.914 0.279 0.000 2.483 239 V HA 0.557 4.669 4.120 -0.014 0.000 0.297 239 V C 0.312 176.560 176.094 0.257 0.000 1.027 239 V CA -0.769 61.708 62.300 0.296 0.000 0.855 239 V CB 1.917 33.873 31.823 0.222 0.000 0.995 239 V HN 0.737 nan 8.190 nan 0.000 0.424 240 G N 2.954 111.882 108.800 0.213 0.000 2.417 240 G HA2 0.707 4.658 3.960 -0.014 0.000 0.334 240 G HA3 0.707 4.658 3.960 -0.014 0.000 0.334 240 G C -1.302 173.554 174.900 -0.074 0.000 1.150 240 G CA -0.635 44.313 45.100 -0.253 0.000 0.923 240 G HN 0.604 nan 8.290 nan 0.000 0.485 241 V N 2.467 122.279 119.914 -0.169 0.000 2.612 241 V HA 0.336 4.448 4.120 -0.014 0.000 0.301 241 V C -0.993 174.993 176.094 -0.181 0.000 1.059 241 V CA -0.713 61.478 62.300 -0.181 0.000 0.886 241 V CB 1.697 33.455 31.823 -0.109 0.000 1.007 241 V HN 0.603 nan 8.190 nan 0.000 0.426 242 I N 4.734 125.128 120.570 -0.295 0.000 2.390 242 I HA 0.421 4.582 4.170 -0.014 0.000 0.283 242 I C -0.515 175.494 176.117 -0.180 0.000 1.016 242 I CA -0.484 60.721 61.300 -0.158 0.000 1.151 242 I CB 1.251 39.154 38.000 -0.162 0.000 1.293 242 I HN 0.424 nan 8.210 nan 0.000 0.458 243 F N 5.362 125.295 119.950 -0.030 0.000 2.466 243 F HA 0.153 4.671 4.527 -0.014 0.000 0.363 243 F C 1.479 177.320 175.800 0.069 0.000 1.109 243 F CA 0.174 58.245 58.000 0.118 0.000 1.161 243 F CB 0.258 39.370 39.000 0.188 0.000 1.117 243 F HN 0.448 nan 8.300 nan 0.000 0.539 244 N N 2.159 120.928 118.700 0.115 0.000 2.205 244 N HA -0.047 4.685 4.740 -0.014 0.000 0.201 244 N C 0.153 175.734 175.510 0.118 0.000 1.128 244 N CA -0.034 53.044 53.050 0.046 0.000 0.867 244 N CB -0.025 38.341 38.487 -0.202 0.000 0.996 244 N HN 0.412 nan 8.380 nan 0.000 0.503 245 N N 0.190 119.011 118.700 0.201 0.000 3.254 245 N HA -0.003 4.728 4.740 -0.014 0.000 0.308 245 N C -0.366 175.228 175.510 0.141 0.000 1.281 245 N CA 0.093 53.239 53.050 0.160 0.000 1.212 245 N CB -0.153 38.425 38.487 0.152 0.000 1.478 245 N HN 0.044 nan 8.380 nan 0.000 0.548 246 N N -0.465 118.303 118.700 0.114 0.000 2.282 246 N HA 0.155 4.887 4.740 -0.014 0.000 0.240 246 N C 0.295 175.823 175.510 0.030 0.000 1.182 246 N CA -0.291 52.815 53.050 0.093 0.000 0.874 246 N CB 0.443 39.011 38.487 0.134 0.000 1.126 246 N HN 0.132 nan 8.380 nan 0.000 0.516 247 S N -1.505 114.206 115.700 0.019 0.000 2.402 247 S HA -0.008 4.454 4.470 -0.014 0.000 0.229 247 S C 1.609 176.205 174.600 -0.008 0.000 1.021 247 S CA 1.212 59.407 58.200 -0.007 0.000 0.974 247 S CB -0.033 63.154 63.200 -0.022 0.000 0.800 247 S HN 0.542 nan 8.310 nan 0.000 0.484 248 G N -0.606 108.196 108.800 0.002 0.000 3.126 248 G HA2 0.437 4.389 3.960 -0.014 0.000 0.224 248 G HA3 0.437 4.389 3.960 -0.014 0.000 0.224 248 G C 0.836 175.729 174.900 -0.012 0.000 1.142 248 G CA 0.216 45.310 45.100 -0.010 0.000 0.759 248 G HN 0.725 nan 8.290 nan 0.000 0.550 249 G N 0.570 109.371 108.800 0.003 0.000 2.141 249 G HA2 -0.247 3.705 3.960 -0.014 0.000 0.242 249 G HA3 -0.247 3.705 3.960 -0.014 0.000 0.242 249 G C 0.548 175.464 174.900 0.025 0.000 0.982 249 G CA 0.554 45.659 45.100 0.009 0.000 0.662 249 G HN 0.467 nan 8.290 nan 0.000 0.527 250 D N 0.251 120.678 120.400 0.045 0.000 2.333 250 D HA 0.425 5.057 4.640 -0.014 0.000 0.208 250 D C 2.533 178.872 176.300 0.065 0.000 0.984 250 D CA 1.103 55.139 54.000 0.060 0.000 0.873 250 D CB -0.085 40.804 40.800 0.147 0.000 0.935 250 D HN 0.582 nan 8.370 nan 0.000 0.521 251 A N 1.561 124.466 122.820 0.142 0.000 1.884 251 A HA -0.208 4.104 4.320 -0.014 0.000 0.219 251 A C 2.328 179.933 177.584 0.035 0.000 1.197 251 A CA 2.300 54.458 52.037 0.201 0.000 0.637 251 A CB -1.158 18.028 19.000 0.310 0.000 0.827 251 A HN 0.266 nan 8.150 nan 0.000 0.450 252 A N -0.678 122.199 122.820 0.094 0.000 1.859 252 A HA -0.271 4.040 4.320 -0.014 0.000 0.217 252 A C 2.086 179.636 177.584 -0.058 0.000 1.198 252 A CA 2.164 54.236 52.037 0.058 0.000 0.629 252 A CB -0.814 18.349 19.000 0.271 0.000 0.830 252 A HN 0.701 nan 8.150 nan 0.000 0.446 253 E N -0.248 119.806 120.200 -0.243 0.000 2.023 253 E HA -0.257 4.085 4.350 -0.014 0.000 0.196 253 E C 1.943 178.403 176.600 -0.234 0.000 1.003 253 E CA 1.596 57.783 56.400 -0.354 0.000 0.809 253 E CB -0.313 29.034 29.700 -0.589 0.000 0.755 253 E HN 0.764 nan 8.360 nan 0.000 0.449 254 N N -0.146 118.395 118.700 -0.265 0.000 2.094 254 N HA -0.236 4.496 4.740 -0.014 0.000 0.191 254 N C 1.832 176.904 175.510 -0.731 0.000 1.023 254 N CA 1.039 53.891 53.050 -0.331 0.000 0.857 254 N CB -0.191 38.257 38.487 -0.066 0.000 1.013 254 N HN 0.212 nan 8.380 nan 0.000 0.426 255 A N 1.113 123.286 122.820 -1.078 0.000 1.877 255 A HA -0.083 4.229 4.320 -0.014 0.000 0.216 255 A C 2.144 179.466 177.584 -0.436 0.000 1.186 255 A CA 1.040 52.377 52.037 -1.168 0.000 0.620 255 A CB -0.685 17.877 19.000 -0.731 0.000 0.822 255 A HN 0.173 nan 8.150 nan 0.000 0.443 256 L N -0.892 120.182 121.223 -0.248 0.000 2.093 256 L HA -0.224 4.108 4.340 -0.014 0.000 0.208 256 L C 2.853 179.673 176.870 -0.084 0.000 1.085 256 L CA 1.317 56.098 54.840 -0.099 0.000 0.755 256 L CB -0.611 41.459 42.059 0.018 0.000 0.904 256 L HN 0.479 nan 8.230 nan 0.000 0.435 257 Q N -0.437 119.295 119.800 -0.114 0.000 2.096 257 Q HA -0.286 4.046 4.340 -0.014 0.000 0.204 257 Q C 2.284 178.238 176.000 -0.077 0.000 0.982 257 Q CA 2.050 57.803 55.803 -0.083 0.000 0.850 257 Q CB -0.209 28.468 28.738 -0.100 0.000 0.901 257 Q HN 0.514 nan 8.270 nan 0.000 0.422 258 M N 0.273 119.812 119.600 -0.102 0.000 2.175 258 M HA -0.239 4.232 4.480 -0.014 0.000 0.264 258 M C 2.219 178.504 176.300 -0.025 0.000 1.063 258 M CA 1.535 56.815 55.300 -0.033 0.000 1.119 258 M CB -0.010 32.633 32.600 0.072 0.000 1.377 258 M HN 0.146 nan 8.290 nan 0.000 0.415 259 Q N 0.771 120.546 119.800 -0.043 0.000 2.096 259 Q HA -0.249 4.083 4.340 -0.014 0.000 0.204 259 Q C 2.110 178.097 176.000 -0.021 0.000 0.982 259 Q CA 2.902 58.689 55.803 -0.027 0.000 0.850 259 Q CB -0.188 28.527 28.738 -0.038 0.000 0.901 259 Q HN 0.646 nan 8.270 nan 0.000 0.422 260 K N -0.300 120.085 120.400 -0.024 0.000 2.057 260 K HA -0.073 4.239 4.320 -0.014 0.000 0.206 260 K C 1.918 178.508 176.600 -0.017 0.000 1.050 260 K CA 1.481 57.758 56.287 -0.018 0.000 0.935 260 K CB -1.059 31.432 32.500 -0.015 0.000 0.715 260 K HN 0.195 nan 8.250 nan 0.000 0.439 261 V N 1.260 121.161 119.914 -0.021 0.000 2.307 261 V HA -0.165 3.946 4.120 -0.014 0.000 0.245 261 V C 2.498 178.582 176.094 -0.016 0.000 1.045 261 V CA 1.668 63.955 62.300 -0.021 0.000 1.024 261 V CB -0.353 31.452 31.823 -0.030 0.000 0.651 261 V HN 0.514 nan 8.190 nan 0.000 0.449 262 L N 0.078 121.293 121.223 -0.013 0.000 2.465 262 L HA 0.038 4.370 4.340 -0.014 0.000 0.224 262 L C 0.968 177.835 176.870 -0.005 0.000 1.145 262 L CA 0.503 55.339 54.840 -0.007 0.000 0.834 262 L CB -0.563 41.495 42.059 -0.001 0.000 0.944 262 L HN 0.549 nan 8.230 nan 0.000 0.451 263 N N 1.266 119.960 118.700 -0.009 0.000 2.610 263 N HA -0.175 4.556 4.740 -0.014 0.000 0.271 263 N C -1.103 174.402 175.510 -0.008 0.000 1.146 263 N CA 0.559 53.603 53.050 -0.010 0.000 0.711 263 N CB -1.060 37.421 38.487 -0.010 0.000 0.883 263 N HN 0.236 nan 8.380 nan 0.000 0.548 264 L N 0.415 121.633 121.223 -0.008 0.000 2.323 264 L HA 0.663 4.995 4.340 -0.014 0.000 0.265 264 L C 0.812 177.676 176.870 -0.009 0.000 1.012 264 L CA -0.883 53.954 54.840 -0.005 0.000 0.820 264 L CB 2.095 44.154 42.059 0.001 0.000 1.334 264 L HN 0.163 nan 8.230 nan 0.000 0.427 265 S N -1.367 114.329 115.700 -0.006 0.000 2.786 265 S HA 0.928 5.389 4.470 -0.014 0.000 0.302 265 S C -0.972 173.623 174.600 -0.008 0.000 1.080 265 S CA -0.204 57.990 58.200 -0.010 0.000 0.925 265 S CB 1.832 65.026 63.200 -0.009 0.000 1.325 265 S HN 0.636 nan 8.310 nan 0.000 0.576 266 Y N 0.253 120.546 120.300 -0.011 0.000 2.573 266 Y HA 0.531 5.073 4.550 -0.014 0.000 0.328 266 Y C -1.893 173.998 175.900 -0.016 0.000 1.170 266 Y CA -1.079 57.012 58.100 -0.014 0.000 1.078 266 Y CB 0.839 39.277 38.460 -0.036 0.000 1.341 266 Y HN 0.809 nan 8.280 nan 0.000 0.459 267 D N -0.116 120.279 120.400 -0.008 0.000 2.952 267 D HA 0.290 4.921 4.640 -0.014 0.000 0.373 267 D C -0.485 175.805 176.300 -0.017 0.000 1.360 267 D CA 0.229 54.223 54.000 -0.011 0.000 0.788 267 D CB 0.105 40.910 40.800 0.007 0.000 1.192 267 D HN 0.590 nan 8.370 nan 0.000 0.462 268 D N -0.094 120.283 120.400 -0.039 0.000 2.390 268 D HA 0.264 4.896 4.640 -0.014 0.000 0.279 268 D C 0.850 177.081 176.300 -0.114 0.000 1.193 268 D CA -0.657 53.310 54.000 -0.056 0.000 1.112 268 D CB 0.062 40.838 40.800 -0.040 0.000 1.182 268 D HN 0.073 nan 8.370 nan 0.000 0.569 269 L N -0.076 121.020 121.223 -0.211 0.000 2.456 269 L HA 0.196 4.528 4.340 -0.014 0.000 0.246 269 L C 0.240 176.988 176.870 -0.203 0.000 1.238 269 L CA -0.485 54.180 54.840 -0.292 0.000 0.826 269 L CB -0.115 41.531 42.059 -0.688 0.000 1.150 269 L HN 0.460 nan 8.230 nan 0.000 0.514 270 N N -0.597 118.032 118.700 -0.118 0.000 2.296 270 N HA 0.479 5.210 4.740 -0.014 0.000 0.294 270 N C -2.867 172.655 175.510 0.019 0.000 1.033 270 N CA -1.861 51.159 53.050 -0.050 0.000 0.839 270 N CB 0.980 39.468 38.487 0.002 0.000 1.395 270 N HN 0.140 nan 8.380 nan 0.000 0.479 271 P HA 0.292 nan 4.420 nan 0.000 0.272 271 P C -0.642 176.686 177.300 0.047 0.000 1.230 271 P CA -0.090 63.020 63.100 0.016 0.000 0.788 271 P CB 0.729 32.410 31.700 -0.032 0.000 0.949 272 K N 0.864 121.299 120.400 0.058 0.000 2.532 272 K HA 0.398 4.709 4.320 -0.014 0.000 0.265 272 K C -0.930 175.687 176.600 0.030 0.000 0.948 272 K CA -0.752 55.556 56.287 0.037 0.000 0.842 272 K CB 1.677 34.194 32.500 0.029 0.000 1.392 272 K HN 0.091 nan 8.250 nan 0.000 0.436 273 Q N 2.199 122.009 119.800 0.017 0.000 2.788 273 Q HA 0.361 4.693 4.340 -0.014 0.000 0.278 273 Q C -0.193 175.812 176.000 0.009 0.000 1.126 273 Q CA 0.065 55.877 55.803 0.015 0.000 1.017 273 Q CB 0.412 29.157 28.738 0.011 0.000 1.219 273 Q HN 0.562 nan 8.270 nan 0.000 0.503 274 L N -1.374 119.854 121.223 0.008 0.000 2.777 274 L HA 0.350 4.682 4.340 -0.014 0.000 0.172 274 L C 0.328 177.201 176.870 0.005 0.000 1.179 274 L CA -0.004 54.837 54.840 0.002 0.000 0.859 274 L CB 0.325 42.379 42.059 -0.008 0.000 1.269 274 L HN 0.284 nan 8.230 nan 0.000 0.511 275 D N 0.000 120.405 120.400 0.008 0.000 6.856 275 D HA 0.000 4.632 4.640 -0.014 0.000 0.175 275 D CA 0.000 54.008 54.000 0.013 0.000 0.868 275 D CB 0.000 40.807 40.800 0.012 0.000 0.688 275 D HN 0.000 nan 8.370 nan 0.000 0.683