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 1z4o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKAVLFDLD GVITDTAEYH FRAWKALAEE IGINGVDRQF NEQLKGVSRE DATA SEQUENCE DSLQKILDLA DKKVSAEEFK ELAKRKNDNY VKMIQDVSPA DVYPGILQLL DATA SEQUENCE KDLRSNKIKI ALASASKNGP FLLERMNLTG YFDAIADPAX VAASKPAPDI DATA SEQUENCE FIAAAHAVGV APSESIGLED SQAGIQAIKD SGALPIGVGR PEDLGDDIVI DATA SEQUENCE VPDTSHYTLE FLKEVWLQKQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.102 176.300 -0.331 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.801 32.600 0.336 0.000 1.302 2 F N 0.542 119.849 119.950 -1.070 0.000 2.418 2 F HA 0.463 4.661 4.527 -0.549 0.000 0.341 2 F C 0.666 176.131 175.800 -0.559 0.000 1.120 2 F CA -0.186 57.051 58.000 -1.271 0.000 1.232 2 F CB 0.382 38.281 39.000 -1.834 0.000 1.175 2 F HN -0.137 nan 8.300 nan 0.000 0.569 3 K N 1.878 122.104 120.400 -0.291 0.000 2.358 3 K HA 0.558 4.549 4.320 -0.549 0.000 0.200 3 K C -0.288 176.247 176.600 -0.109 0.000 1.030 3 K CA 0.126 56.285 56.287 -0.215 0.000 1.097 3 K CB 0.787 33.222 32.500 -0.109 0.000 0.862 3 K HN 0.774 nan 8.250 nan 0.000 0.534 4 A N 0.544 123.360 122.820 -0.006 0.000 2.604 4 A HA 0.596 4.586 4.320 -0.549 0.000 0.295 4 A C -1.493 176.158 177.584 0.112 0.000 1.067 4 A CA -0.615 51.456 52.037 0.055 0.000 0.683 4 A CB 1.712 20.733 19.000 0.035 0.000 1.281 4 A HN -0.088 nan 8.150 nan 0.000 0.407 5 V N 1.683 121.655 119.914 0.095 0.000 2.531 5 V HA 0.465 4.256 4.120 -0.549 0.000 0.301 5 V C -0.752 175.382 176.094 0.066 0.000 1.034 5 V CA -0.290 61.993 62.300 -0.028 0.000 0.865 5 V CB 1.471 33.211 31.823 -0.139 0.000 0.995 5 V HN 0.699 nan 8.190 nan 0.000 0.424 6 L N 5.195 126.444 121.223 0.043 0.000 2.277 6 L HA 0.563 4.574 4.340 -0.549 0.000 0.284 6 L C -0.899 176.110 176.870 0.232 0.000 1.028 6 L CA -0.168 54.810 54.840 0.230 0.000 0.835 6 L CB 0.639 42.902 42.059 0.341 0.000 1.215 6 L HN 0.419 nan 8.230 nan 0.000 0.425 7 F N 1.264 121.334 119.950 0.201 0.000 2.404 7 F HA 0.226 4.422 4.527 -0.551 0.000 0.345 7 F C 0.776 176.678 175.800 0.171 0.000 1.110 7 F CA -0.398 57.726 58.000 0.207 0.000 1.130 7 F CB 1.004 40.185 39.000 0.302 0.000 1.129 7 F HN 0.462 nan 8.300 nan 0.000 0.500 8 D N 2.505 123.126 120.400 0.368 0.000 2.354 8 D HA 0.164 4.475 4.640 -0.549 0.000 0.247 8 D C 0.470 176.928 176.300 0.264 0.000 1.138 8 D CA -0.236 53.916 54.000 0.252 0.000 0.958 8 D CB 1.018 41.989 40.800 0.285 0.000 1.144 8 D HN 0.505 nan 8.370 nan 0.000 0.458 9 L N 0.616 121.939 121.223 0.168 0.000 2.416 9 L HA 0.173 4.184 4.340 -0.549 0.000 0.188 9 L C -0.182 176.783 176.870 0.158 0.000 1.145 9 L CA 0.043 54.968 54.840 0.142 0.000 0.826 9 L CB -0.044 42.055 42.059 0.067 0.000 1.064 9 L HN 0.429 nan 8.230 nan 0.000 0.490 10 D N 0.939 121.434 120.400 0.158 0.000 2.412 10 D HA 0.240 4.550 4.640 -0.549 0.000 0.257 10 D C 0.928 177.333 176.300 0.176 0.000 1.217 10 D CA 1.140 55.248 54.000 0.179 0.000 0.897 10 D CB 0.938 41.880 40.800 0.237 0.000 1.132 10 D HN 0.630 nan 8.370 nan 0.000 0.493 11 G N 1.221 110.114 108.800 0.156 0.000 2.199 11 G HA2 -0.312 3.319 3.960 -0.549 0.000 0.254 11 G HA3 -0.312 3.319 3.960 -0.549 0.000 0.254 11 G C 0.877 176.002 174.900 0.374 0.000 0.982 11 G CA 0.331 45.576 45.100 0.242 0.000 0.632 11 G HN 0.475 nan 8.290 nan 0.000 0.529 12 V N 0.179 120.299 119.914 0.344 0.000 2.948 12 V HA 0.327 4.118 4.120 -0.549 0.000 0.234 12 V C 2.439 178.830 176.094 0.496 0.000 1.205 12 V CA 1.272 63.848 62.300 0.460 0.000 1.234 12 V CB -0.139 31.932 31.823 0.412 0.000 1.020 12 V HN 0.300 nan 8.190 nan 0.000 0.491 13 I N -0.286 120.474 120.570 0.317 0.000 2.406 13 I HA 0.016 3.857 4.170 -0.549 0.000 0.249 13 I C 1.122 177.248 176.117 0.015 0.000 1.122 13 I CA 1.422 62.856 61.300 0.224 0.000 1.431 13 I CB 0.291 38.381 38.000 0.150 0.000 1.087 13 I HN 0.369 nan 8.210 nan 0.000 0.424 14 T N -1.451 112.963 114.554 -0.233 0.000 2.739 14 T HA 0.098 4.119 4.350 -0.549 0.000 0.303 14 T C -1.162 173.074 174.700 -0.774 0.000 1.389 14 T CA -0.649 61.066 62.100 -0.642 0.000 1.001 14 T CB 1.618 70.333 68.868 -0.255 0.000 1.436 14 T HN -0.076 nan 8.240 nan 0.000 0.500 15 D N 1.009 120.930 120.400 -0.799 0.000 2.841 15 D HA 0.139 4.449 4.640 -0.549 0.000 0.244 15 D C 1.681 177.851 176.300 -0.216 0.000 1.228 15 D CA 0.540 54.297 54.000 -0.406 0.000 0.872 15 D CB -0.236 40.407 40.800 -0.262 0.000 1.082 15 D HN 0.592 nan 8.370 nan 0.000 0.457 16 T N -3.617 110.908 114.554 -0.049 0.000 3.067 16 T HA 0.080 4.101 4.350 -0.549 0.000 0.261 16 T C 1.970 176.833 174.700 0.272 0.000 1.110 16 T CA 0.493 62.690 62.100 0.161 0.000 1.113 16 T CB 0.096 69.132 68.868 0.281 0.000 0.917 16 T HN 0.108 nan 8.240 nan 0.000 0.499 17 A N 1.772 124.728 122.820 0.227 0.000 2.019 17 A HA -0.061 3.930 4.320 -0.549 0.000 0.219 17 A C 2.292 180.045 177.584 0.282 0.000 1.164 17 A CA 1.751 53.957 52.037 0.282 0.000 0.644 17 A CB -0.648 18.465 19.000 0.188 0.000 0.805 17 A HN 0.523 nan 8.150 nan 0.000 0.449 18 E N -0.576 119.715 120.200 0.152 0.000 2.072 18 E HA -0.157 3.863 4.350 -0.549 0.000 0.191 18 E C 1.614 178.358 176.600 0.239 0.000 0.985 18 E CA 1.609 58.102 56.400 0.155 0.000 0.801 18 E CB -0.552 29.106 29.700 -0.069 0.000 0.750 18 E HN 0.750 nan 8.360 nan 0.000 0.452 19 Y N -0.670 119.766 120.300 0.227 0.000 2.242 19 Y HA -0.179 4.337 4.550 -0.057 0.000 0.291 19 Y C 2.595 178.633 175.900 0.229 0.000 1.137 19 Y CA 1.028 59.237 58.100 0.182 0.000 1.181 19 Y CB -0.133 38.398 38.460 0.119 0.000 0.989 19 Y HN 0.231 nan 8.280 nan 0.000 0.527 20 H N -0.843 118.462 119.070 0.392 0.000 2.319 20 H HA -0.208 4.039 4.556 -0.515 0.000 0.299 20 H C 2.102 177.592 175.328 0.271 0.000 1.092 20 H CA 1.861 57.972 56.048 0.104 0.000 1.302 20 H CB -0.742 29.033 29.762 0.023 0.000 1.373 20 H HN 0.382 nan 8.280 nan 0.000 0.497 21 F N 2.285 122.448 119.950 0.355 0.000 2.069 21 F HA -0.189 4.014 4.527 -0.539 0.000 0.298 21 F C 2.496 178.457 175.800 0.268 0.000 1.113 21 F CA 1.383 59.568 58.000 0.309 0.000 1.214 21 F CB -0.369 38.755 39.000 0.207 0.000 0.978 21 F HN -0.102 nan 8.300 nan 0.000 0.474 22 R N 0.402 120.795 120.500 -0.179 0.000 2.091 22 R HA -0.147 3.863 4.340 -0.549 0.000 0.238 22 R C 2.476 178.690 176.300 -0.143 0.000 1.136 22 R CA 1.483 57.399 56.100 -0.308 0.000 0.959 22 R CB -1.013 29.260 30.300 -0.045 0.000 0.856 22 R HN 0.444 nan 8.270 nan 0.000 0.437 23 A N 0.173 122.972 122.820 -0.036 0.000 1.897 23 A HA -0.141 3.850 4.320 -0.549 0.000 0.215 23 A C 1.824 179.355 177.584 -0.088 0.000 1.181 23 A CA 0.850 52.831 52.037 -0.093 0.000 0.620 23 A CB -0.784 18.138 19.000 -0.129 0.000 0.821 23 A HN 0.449 nan 8.150 nan 0.000 0.443 24 W N 0.116 121.437 121.300 0.035 0.000 2.388 24 W HA -0.095 4.249 4.660 -0.527 0.000 0.294 24 W C 2.391 178.919 176.519 0.016 0.000 1.212 24 W CA 1.385 58.757 57.345 0.045 0.000 1.271 24 W CB 0.098 29.624 29.460 0.109 0.000 1.126 24 W HN 0.282 nan 8.180 nan 0.000 0.535 25 K N 0.650 121.149 120.400 0.165 0.000 2.057 25 K HA -0.179 3.811 4.320 -0.549 0.000 0.207 25 K C 2.162 178.779 176.600 0.029 0.000 1.049 25 K CA 1.579 57.893 56.287 0.045 0.000 0.931 25 K CB -0.367 31.998 32.500 -0.225 0.000 0.714 25 K HN 0.078 nan 8.250 nan 0.000 0.440 26 A N 1.968 124.780 122.820 -0.013 0.000 1.902 26 A HA -0.162 3.828 4.320 -0.549 0.000 0.217 26 A C 2.100 179.696 177.584 0.020 0.000 1.181 26 A CA 1.209 53.238 52.037 -0.013 0.000 0.623 26 A CB -0.675 18.300 19.000 -0.042 0.000 0.818 26 A HN 0.412 nan 8.150 nan 0.000 0.443 27 L N -0.350 120.903 121.223 0.051 0.000 2.017 27 L HA -0.158 3.853 4.340 -0.549 0.000 0.208 27 L C 2.761 179.690 176.870 0.100 0.000 1.073 27 L CA 2.435 57.321 54.840 0.077 0.000 0.745 27 L CB -1.359 40.781 42.059 0.134 0.000 0.894 27 L HN 0.420 nan 8.230 nan 0.000 0.432 28 A N -0.181 122.724 122.820 0.140 0.000 1.883 28 A HA -0.257 3.733 4.320 -0.549 0.000 0.217 28 A C 2.052 179.669 177.584 0.055 0.000 1.186 28 A CA 1.870 53.969 52.037 0.103 0.000 0.624 28 A CB -0.649 18.421 19.000 0.117 0.000 0.822 28 A HN 0.609 nan 8.150 nan 0.000 0.444 29 E N -0.486 119.742 120.200 0.047 0.000 2.153 29 E HA -0.207 3.814 4.350 -0.549 0.000 0.194 29 E C 1.971 178.583 176.600 0.019 0.000 0.988 29 E CA 1.234 57.650 56.400 0.026 0.000 0.811 29 E CB -0.174 29.537 29.700 0.019 0.000 0.746 29 E HN 0.740 nan 8.360 nan 0.000 0.466 30 E N 0.528 120.741 120.200 0.021 0.000 2.110 30 E HA -0.156 3.865 4.350 -0.549 0.000 0.193 30 E C 1.997 178.607 176.600 0.016 0.000 0.988 30 E CA 1.017 57.425 56.400 0.014 0.000 0.804 30 E CB -0.132 29.575 29.700 0.011 0.000 0.745 30 E HN 0.435 nan 8.360 nan 0.000 0.458 31 I N -3.442 117.142 120.570 0.023 0.000 3.855 31 I HA 0.365 4.206 4.170 -0.549 0.000 0.327 31 I C 0.929 177.055 176.117 0.016 0.000 1.359 31 I CA 0.344 61.657 61.300 0.021 0.000 1.142 31 I CB 0.114 38.131 38.000 0.028 0.000 1.041 31 I HN 0.081 nan 8.210 nan 0.000 0.403 32 G N 2.298 111.106 108.800 0.013 0.000 2.136 32 G HA2 -0.233 3.398 3.960 -0.549 0.000 0.242 32 G HA3 -0.233 3.398 3.960 -0.549 0.000 0.242 32 G C -0.077 174.823 174.900 0.001 0.000 0.989 32 G CA 0.079 45.183 45.100 0.007 0.000 0.682 32 G HN 0.509 nan 8.290 nan 0.000 0.522 33 I N 0.403 120.974 120.570 0.002 0.000 2.330 33 I HA 0.287 4.127 4.170 -0.549 0.000 0.289 33 I C 0.814 176.926 176.117 -0.009 0.000 1.001 33 I CA -0.551 60.740 61.300 -0.014 0.000 1.193 33 I CB 1.286 39.276 38.000 -0.017 0.000 1.345 33 I HN 0.131 nan 8.210 nan 0.000 0.461 34 N N 3.664 122.351 118.700 -0.021 0.000 2.205 34 N HA 0.077 4.488 4.740 -0.549 0.000 0.201 34 N C 1.644 177.147 175.510 -0.010 0.000 1.128 34 N CA -0.096 52.951 53.050 -0.004 0.000 0.867 34 N CB 0.745 39.234 38.487 0.002 0.000 0.996 34 N HN 0.799 nan 8.380 nan 0.000 0.503 35 G N 0.301 109.057 108.800 -0.074 0.000 2.920 35 G HA2 0.008 3.639 3.960 -0.549 0.000 0.208 35 G HA3 0.008 3.639 3.960 -0.549 0.000 0.208 35 G C 0.434 175.285 174.900 -0.083 0.000 1.159 35 G CA 0.028 45.052 45.100 -0.127 0.000 0.784 35 G HN 0.056 nan 8.290 nan 0.000 0.535 36 V N 3.077 123.029 119.914 0.062 0.000 2.287 36 V HA 0.205 3.995 4.120 -0.549 0.000 0.246 36 V C -0.247 176.109 176.094 0.437 0.000 1.165 36 V CA -0.604 61.897 62.300 0.334 0.000 1.088 36 V CB -0.359 31.684 31.823 0.367 0.000 1.242 36 V HN 0.455 nan 8.190 nan 0.000 0.497 37 D N 3.113 123.755 120.400 0.403 0.000 2.506 37 D HA 0.347 4.658 4.640 -0.549 0.000 0.254 37 D C 1.019 177.437 176.300 0.196 0.000 1.089 37 D CA -1.110 53.108 54.000 0.362 0.000 1.050 37 D CB 0.975 41.898 40.800 0.207 0.000 1.221 37 D HN 0.015 nan 8.370 nan 0.000 0.589 38 R N -0.880 119.609 120.500 -0.019 0.000 2.127 38 R HA -0.162 3.848 4.340 -0.549 0.000 0.238 38 R C 2.026 178.228 176.300 -0.164 0.000 1.134 38 R CA 1.427 57.328 56.100 -0.332 0.000 0.975 38 R CB -0.192 29.946 30.300 -0.270 0.000 0.865 38 R HN 0.608 nan 8.270 nan 0.000 0.447 39 Q N 0.076 119.864 119.800 -0.020 0.000 2.046 39 Q HA -0.189 3.821 4.340 -0.549 0.000 0.200 39 Q C 1.806 177.831 176.000 0.041 0.000 0.975 39 Q CA 1.462 57.271 55.803 0.010 0.000 0.836 39 Q CB -0.101 28.667 28.738 0.050 0.000 0.896 39 Q HN 0.282 nan 8.270 nan 0.000 0.428 40 F N 1.796 121.728 119.950 -0.029 0.000 2.186 40 F HA -0.132 4.063 4.527 -0.553 0.000 0.299 40 F C 1.943 177.724 175.800 -0.032 0.000 1.090 40 F CA 1.559 59.550 58.000 -0.015 0.000 1.307 40 F CB -0.522 38.489 39.000 0.020 0.000 1.019 40 F HN 0.195 nan 8.300 nan 0.000 0.489 41 N N 0.411 119.032 118.700 -0.130 0.000 2.348 41 N HA -0.202 4.208 4.740 -0.549 0.000 0.185 41 N C 1.470 176.810 175.510 -0.282 0.000 1.019 41 N CA 1.112 54.021 53.050 -0.236 0.000 0.880 41 N CB -0.118 38.172 38.487 -0.329 0.000 0.965 41 N HN 0.357 nan 8.380 nan 0.000 0.437 42 E N 0.833 120.887 120.200 -0.244 0.000 2.204 42 E HA -0.172 3.848 4.350 -0.549 0.000 0.195 42 E C 1.642 178.113 176.600 -0.216 0.000 0.990 42 E CA 0.863 57.152 56.400 -0.185 0.000 0.821 42 E CB -0.138 29.486 29.700 -0.127 0.000 0.750 42 E HN 0.637 nan 8.360 nan 0.000 0.477 43 Q N -0.343 119.246 119.800 -0.351 0.000 2.378 43 Q HA 0.056 4.067 4.340 -0.549 0.000 0.205 43 Q C 2.077 177.850 176.000 -0.378 0.000 0.954 43 Q CA 0.465 56.041 55.803 -0.379 0.000 0.901 43 Q CB 0.224 28.635 28.738 -0.544 0.000 0.981 43 Q HN 0.262 nan 8.270 nan 0.000 0.483 44 L N 0.007 120.987 121.223 -0.406 0.000 2.408 44 L HA 0.095 4.106 4.340 -0.549 0.000 0.215 44 L C 0.446 177.222 176.870 -0.157 0.000 1.081 44 L CA 0.004 54.663 54.840 -0.301 0.000 0.840 44 L CB 0.117 41.994 42.059 -0.304 0.000 1.002 44 L HN -0.043 nan 8.230 nan 0.000 0.468 45 K N 1.188 121.520 120.400 -0.113 0.000 2.491 45 K HA 0.087 4.078 4.320 -0.549 0.000 0.279 45 K C 1.131 177.713 176.600 -0.029 0.000 1.026 45 K CA 0.854 57.118 56.287 -0.039 0.000 1.070 45 K CB 0.174 32.659 32.500 -0.024 0.000 0.887 45 K HN 0.297 nan 8.250 nan 0.000 0.481 46 G N 1.367 110.160 108.800 -0.012 0.000 2.184 46 G HA2 -0.258 3.372 3.960 -0.549 0.000 0.264 46 G HA3 -0.258 3.372 3.960 -0.549 0.000 0.264 46 G C 0.176 175.066 174.900 -0.017 0.000 0.975 46 G CA 0.117 45.220 45.100 0.004 0.000 0.642 46 G HN 0.436 nan 8.290 nan 0.000 0.536 47 V N 1.885 121.768 119.914 -0.052 0.000 2.607 47 V HA 0.587 4.377 4.120 -0.549 0.000 0.289 47 V C 1.390 177.456 176.094 -0.045 0.000 1.053 47 V CA 0.044 62.310 62.300 -0.056 0.000 0.996 47 V CB 1.553 33.314 31.823 -0.103 0.000 0.995 47 V HN 0.995 nan 8.190 nan 0.000 0.476 48 S N 5.224 120.915 115.700 -0.015 0.000 2.580 48 S HA 0.083 4.223 4.470 -0.549 0.000 0.266 48 S C 1.286 175.922 174.600 0.060 0.000 1.354 48 S CA 0.258 58.468 58.200 0.017 0.000 1.008 48 S CB 0.456 63.676 63.200 0.033 0.000 0.898 48 S HN 0.734 nan 8.310 nan 0.000 0.555 49 R N 0.840 121.417 120.500 0.128 0.000 2.094 49 R HA -0.174 3.836 4.340 -0.549 0.000 0.239 49 R C 1.984 178.430 176.300 0.244 0.000 1.137 49 R CA 2.333 58.606 56.100 0.288 0.000 0.943 49 R CB -0.604 29.832 30.300 0.227 0.000 0.850 49 R HN 0.844 nan 8.270 nan 0.000 0.433 50 E N 0.305 120.629 120.200 0.206 0.000 2.106 50 E HA -0.145 3.875 4.350 -0.549 0.000 0.192 50 E C 1.543 178.288 176.600 0.241 0.000 0.984 50 E CA 1.703 58.285 56.400 0.304 0.000 0.806 50 E CB -0.100 29.822 29.700 0.371 0.000 0.750 50 E HN 0.479 nan 8.360 nan 0.000 0.458 51 D N -0.604 119.858 120.400 0.103 0.000 2.183 51 D HA -0.041 4.270 4.640 -0.549 0.000 0.203 51 D C 1.690 177.945 176.300 -0.076 0.000 0.969 51 D CA 0.985 55.006 54.000 0.035 0.000 0.842 51 D CB -0.062 40.742 40.800 0.007 0.000 0.957 51 D HN -0.019 nan 8.370 nan 0.000 0.484 52 S N 0.327 115.902 115.700 -0.208 0.000 2.368 52 S HA -0.092 4.049 4.470 -0.549 0.000 0.224 52 S C 1.744 175.938 174.600 -0.676 0.000 1.029 52 S CA 0.311 58.190 58.200 -0.535 0.000 0.988 52 S CB -0.246 62.408 63.200 -0.910 0.000 0.838 52 S HN 0.172 nan 8.310 nan 0.000 0.462 53 L N 1.963 122.814 121.223 -0.620 0.000 2.046 53 L HA -0.079 3.932 4.340 -0.549 0.000 0.208 53 L C 2.297 179.097 176.870 -0.117 0.000 1.077 53 L CA 1.836 56.412 54.840 -0.439 0.000 0.747 53 L CB -0.902 40.914 42.059 -0.405 0.000 0.896 53 L HN 0.142 nan 8.230 nan 0.000 0.432 54 Q N 0.022 119.866 119.800 0.073 0.000 2.084 54 Q HA -0.200 3.810 4.340 -0.549 0.000 0.202 54 Q C 2.233 178.274 176.000 0.068 0.000 0.978 54 Q CA 1.835 57.742 55.803 0.172 0.000 0.844 54 Q CB -0.147 28.706 28.738 0.192 0.000 0.898 54 Q HN 0.502 nan 8.270 nan 0.000 0.426 55 K N -0.377 120.033 120.400 0.016 0.000 2.103 55 K HA -0.112 3.878 4.320 -0.549 0.000 0.207 55 K C 2.059 178.750 176.600 0.152 0.000 1.048 55 K CA 1.424 57.758 56.287 0.079 0.000 0.930 55 K CB -0.185 32.331 32.500 0.027 0.000 0.716 55 K HN 0.278 nan 8.250 nan 0.000 0.444 56 I N 0.953 121.554 120.570 0.052 0.000 2.252 56 I HA -0.264 3.576 4.170 -0.549 0.000 0.245 56 I C 2.120 178.233 176.117 -0.006 0.000 1.102 56 I CA 1.047 62.367 61.300 0.034 0.000 1.385 56 I CB -0.170 37.817 38.000 -0.023 0.000 1.064 56 I HN 0.103 nan 8.210 nan 0.000 0.414 57 L N 0.237 121.471 121.223 0.019 0.000 2.083 57 L HA -0.228 3.783 4.340 -0.549 0.000 0.209 57 L C 2.054 178.937 176.870 0.022 0.000 1.083 57 L CA 1.162 56.024 54.840 0.036 0.000 0.752 57 L CB -0.674 41.440 42.059 0.093 0.000 0.899 57 L HN 0.250 nan 8.230 nan 0.000 0.433 58 D N 0.078 120.496 120.400 0.031 0.000 2.178 58 D HA -0.159 4.151 4.640 -0.549 0.000 0.201 58 D C 2.358 178.650 176.300 -0.014 0.000 0.980 58 D CA 0.898 54.912 54.000 0.022 0.000 0.842 58 D CB -0.106 40.721 40.800 0.045 0.000 0.948 58 D HN 0.245 nan 8.370 nan 0.000 0.472 59 L N 0.237 121.423 121.223 -0.062 0.000 2.081 59 L HA -0.187 3.824 4.340 -0.549 0.000 0.212 59 L C 1.842 178.642 176.870 -0.116 0.000 1.080 59 L CA 1.398 56.140 54.840 -0.163 0.000 0.754 59 L CB -0.094 41.743 42.059 -0.370 0.000 0.893 59 L HN 0.006 nan 8.230 nan 0.000 0.433 60 A N -2.523 120.251 122.820 -0.078 0.000 2.390 60 A HA 0.039 4.029 4.320 -0.549 0.000 0.232 60 A C 0.506 178.075 177.584 -0.024 0.000 1.233 60 A CA -0.051 51.956 52.037 -0.051 0.000 0.907 60 A CB 0.172 19.145 19.000 -0.044 0.000 0.967 60 A HN 0.466 nan 8.150 nan 0.000 0.512 61 D N -0.315 120.076 120.400 -0.015 0.000 2.772 61 D HA -0.153 4.158 4.640 -0.549 0.000 0.233 61 D C 0.130 176.436 176.300 0.009 0.000 1.143 61 D CA 1.211 55.211 54.000 -0.000 0.000 0.700 61 D CB -0.718 40.081 40.800 -0.003 0.000 1.076 61 D HN 0.691 nan 8.370 nan 0.000 0.430 62 K N 0.792 121.201 120.400 0.015 0.000 2.118 62 K HA 0.352 4.343 4.320 -0.549 0.000 0.267 62 K C -0.061 176.566 176.600 0.044 0.000 0.991 62 K CA -0.199 56.103 56.287 0.026 0.000 0.916 62 K CB 1.002 33.517 32.500 0.026 0.000 1.041 62 K HN -0.123 nan 8.250 nan 0.000 0.455 63 K N 2.458 122.885 120.400 0.046 0.000 2.324 63 K HA 0.362 4.352 4.320 -0.549 0.000 0.253 63 K C -1.031 175.611 176.600 0.069 0.000 0.932 63 K CA -0.928 55.393 56.287 0.057 0.000 0.799 63 K CB 2.008 34.530 32.500 0.036 0.000 1.154 63 K HN 0.447 nan 8.250 nan 0.000 0.425 64 V N -1.220 118.756 119.914 0.102 0.000 3.102 64 V HA 0.592 4.382 4.120 -0.549 0.000 0.312 64 V C 0.032 176.191 176.094 0.108 0.000 1.135 64 V CA -1.059 61.307 62.300 0.111 0.000 1.022 64 V CB 1.617 33.530 31.823 0.149 0.000 1.056 64 V HN 0.858 nan 8.190 nan 0.000 0.436 65 S N 1.541 117.297 115.700 0.093 0.000 2.600 65 S HA 0.568 4.709 4.470 -0.549 0.000 0.265 65 S C 1.413 176.077 174.600 0.106 0.000 1.325 65 S CA 0.130 58.375 58.200 0.074 0.000 1.002 65 S CB 1.164 64.399 63.200 0.058 0.000 0.921 65 S HN 2.002 nan 8.310 nan 0.000 0.554 66 A N 1.127 123.983 122.820 0.060 0.000 1.940 66 A HA -0.090 3.901 4.320 -0.549 0.000 0.219 66 A C 2.177 179.835 177.584 0.123 0.000 1.176 66 A CA 1.458 53.531 52.037 0.059 0.000 0.631 66 A CB -0.856 18.148 19.000 0.006 0.000 0.814 66 A HN 0.862 nan 8.150 nan 0.000 0.446 67 E N -0.520 119.735 120.200 0.091 0.000 2.107 67 E HA -0.157 3.864 4.350 -0.549 0.000 0.191 67 E C 1.904 178.566 176.600 0.102 0.000 0.982 67 E CA 1.221 57.673 56.400 0.086 0.000 0.809 67 E CB -0.274 29.459 29.700 0.055 0.000 0.756 67 E HN 0.859 nan 8.360 nan 0.000 0.459 68 E N -0.328 119.938 120.200 0.111 0.000 2.158 68 E HA -0.117 3.904 4.350 -0.549 0.000 0.191 68 E C 1.882 178.563 176.600 0.136 0.000 0.982 68 E CA 0.177 56.636 56.400 0.099 0.000 0.823 68 E CB -0.105 29.645 29.700 0.084 0.000 0.766 68 E HN 0.122 nan 8.360 nan 0.000 0.468 69 F N 1.872 121.846 119.950 0.040 0.000 2.095 69 F HA -0.209 3.993 4.527 -0.543 0.000 0.298 69 F C 2.065 177.902 175.800 0.062 0.000 1.104 69 F CA 1.680 59.712 58.000 0.054 0.000 1.232 69 F CB 0.088 39.114 39.000 0.044 0.000 0.987 69 F HN -0.123 nan 8.300 nan 0.000 0.475 70 K N -0.139 120.428 120.400 0.278 0.000 2.097 70 K HA -0.229 3.762 4.320 -0.549 0.000 0.206 70 K C 2.130 178.767 176.600 0.061 0.000 1.049 70 K CA 1.615 58.004 56.287 0.170 0.000 0.933 70 K CB -0.379 32.209 32.500 0.147 0.000 0.717 70 K HN 0.421 nan 8.250 nan 0.000 0.442 71 E N 1.133 121.364 120.200 0.050 0.000 2.072 71 E HA -0.161 3.859 4.350 -0.549 0.000 0.191 71 E C 2.052 178.646 176.600 -0.011 0.000 0.985 71 E CA 0.722 57.133 56.400 0.018 0.000 0.801 71 E CB 0.082 29.796 29.700 0.024 0.000 0.750 71 E HN 0.219 nan 8.360 nan 0.000 0.452 72 L N 0.258 121.464 121.223 -0.028 0.000 2.027 72 L HA -0.144 3.866 4.340 -0.549 0.000 0.206 72 L C 2.674 179.509 176.870 -0.060 0.000 1.074 72 L CA 1.101 55.912 54.840 -0.047 0.000 0.745 72 L CB -0.432 41.586 42.059 -0.068 0.000 0.898 72 L HN 0.182 nan 8.230 nan 0.000 0.433 73 A N 0.045 122.808 122.820 -0.095 0.000 1.902 73 A HA -0.261 3.729 4.320 -0.549 0.000 0.217 73 A C 2.376 179.920 177.584 -0.066 0.000 1.181 73 A CA 2.001 54.009 52.037 -0.048 0.000 0.623 73 A CB -0.459 18.522 19.000 -0.033 0.000 0.818 73 A HN 0.334 nan 8.150 nan 0.000 0.443 74 K N -0.447 119.929 120.400 -0.040 0.000 2.057 74 K HA -0.170 3.821 4.320 -0.549 0.000 0.207 74 K C 2.336 178.894 176.600 -0.069 0.000 1.049 74 K CA 1.448 57.710 56.287 -0.041 0.000 0.931 74 K CB -0.210 32.280 32.500 -0.017 0.000 0.714 74 K HN 0.434 nan 8.250 nan 0.000 0.440 75 R N 0.859 121.317 120.500 -0.070 0.000 2.073 75 R HA -0.147 3.864 4.340 -0.549 0.000 0.234 75 R C 2.380 178.606 176.300 -0.123 0.000 1.134 75 R CA 1.580 57.633 56.100 -0.078 0.000 0.952 75 R CB -0.151 30.115 30.300 -0.057 0.000 0.850 75 R HN 0.045 nan 8.270 nan 0.000 0.433 76 K N 0.787 121.075 120.400 -0.187 0.000 2.057 76 K HA -0.196 3.794 4.320 -0.549 0.000 0.207 76 K C 1.652 178.081 176.600 -0.286 0.000 1.049 76 K CA 2.003 58.089 56.287 -0.335 0.000 0.931 76 K CB -0.450 31.626 32.500 -0.708 0.000 0.714 76 K HN 0.132 nan 8.250 nan 0.000 0.440 77 N N 1.410 119.979 118.700 -0.218 0.000 2.166 77 N HA -0.145 4.265 4.740 -0.549 0.000 0.186 77 N C 1.266 176.744 175.510 -0.054 0.000 1.019 77 N CA 1.755 54.748 53.050 -0.096 0.000 0.856 77 N CB -0.183 38.272 38.487 -0.053 0.000 0.993 77 N HN 0.166 nan 8.380 nan 0.000 0.426 78 D N -0.378 119.970 120.400 -0.086 0.000 2.144 78 D HA -0.144 4.166 4.640 -0.549 0.000 0.199 78 D C 1.527 177.762 176.300 -0.108 0.000 0.984 78 D CA 0.713 54.657 54.000 -0.093 0.000 0.834 78 D CB -0.498 40.252 40.800 -0.084 0.000 0.955 78 D HN 0.350 nan 8.370 nan 0.000 0.465 79 N N -0.070 118.566 118.700 -0.105 0.000 2.080 79 N HA -0.199 4.212 4.740 -0.549 0.000 0.189 79 N C 1.798 177.230 175.510 -0.130 0.000 1.036 79 N CA 0.894 53.875 53.050 -0.114 0.000 0.846 79 N CB -0.525 37.897 38.487 -0.109 0.000 1.015 79 N HN 0.183 nan 8.380 nan 0.000 0.423 80 Y N 0.944 121.109 120.300 -0.225 0.000 2.165 80 Y HA -0.132 4.090 4.550 -0.547 0.000 0.286 80 Y C 2.199 177.963 175.900 -0.227 0.000 1.155 80 Y CA 1.452 59.405 58.100 -0.245 0.000 1.164 80 Y CB -0.558 37.746 38.460 -0.260 0.000 0.978 80 Y HN -0.073 nan 8.280 nan 0.000 0.513 81 V N 0.713 120.458 119.914 -0.281 0.000 2.407 81 V HA -0.315 3.476 4.120 -0.549 0.000 0.248 81 V C 2.315 178.201 176.094 -0.347 0.000 1.055 81 V CA 2.266 64.356 62.300 -0.351 0.000 1.049 81 V CB -0.570 31.107 31.823 -0.244 0.000 0.662 81 V HN 0.352 nan 8.190 nan 0.000 0.455 82 K N -0.689 119.543 120.400 -0.280 0.000 2.057 82 K HA -0.098 3.893 4.320 -0.549 0.000 0.206 82 K C 2.193 178.612 176.600 -0.301 0.000 1.050 82 K CA 1.491 57.635 56.287 -0.239 0.000 0.935 82 K CB -0.223 32.167 32.500 -0.183 0.000 0.715 82 K HN 0.385 nan 8.250 nan 0.000 0.439 83 M N 0.655 120.007 119.600 -0.414 0.000 2.159 83 M HA -0.132 4.018 4.480 -0.549 0.000 0.263 83 M C 1.970 177.857 176.300 -0.688 0.000 1.063 83 M CA 1.461 56.412 55.300 -0.582 0.000 1.110 83 M CB -0.302 31.875 32.600 -0.705 0.000 1.374 83 M HN 0.214 nan 8.290 nan 0.000 0.411 84 I N -2.837 117.363 120.570 -0.615 0.000 3.812 84 I HA 0.018 3.859 4.170 -0.549 0.000 0.320 84 I C 1.596 177.643 176.117 -0.118 0.000 1.276 84 I CA -0.039 61.020 61.300 -0.401 0.000 1.164 84 I CB -0.273 37.479 38.000 -0.413 0.000 1.009 84 I HN 0.104 nan 8.210 nan 0.000 0.431 85 Q N 1.584 121.323 119.800 -0.102 0.000 2.170 85 Q HA -0.164 3.846 4.340 -0.549 0.000 0.203 85 Q C 1.034 177.031 176.000 -0.005 0.000 0.976 85 Q CA 1.519 57.342 55.803 0.033 0.000 0.858 85 Q CB -0.265 28.461 28.738 -0.020 0.000 0.907 85 Q HN 0.607 nan 8.270 nan 0.000 0.433 86 D N -0.392 119.969 120.400 -0.066 0.000 2.339 86 D HA 0.032 4.343 4.640 -0.549 0.000 0.217 86 D C -0.087 176.186 176.300 -0.045 0.000 1.050 86 D CA -0.036 53.932 54.000 -0.052 0.000 0.856 86 D CB 0.444 41.213 40.800 -0.052 0.000 0.922 86 D HN -0.068 nan 8.370 nan 0.000 0.518 87 V N 1.646 121.527 119.914 -0.055 0.000 2.557 87 V HA 0.058 3.848 4.120 -0.549 0.000 0.301 87 V C 0.868 176.922 176.094 -0.067 0.000 1.026 87 V CA 0.294 62.570 62.300 -0.041 0.000 1.137 87 V CB 0.587 32.382 31.823 -0.048 0.000 0.917 87 V HN 0.201 nan 8.190 nan 0.000 0.484 88 S N 5.127 120.803 115.700 -0.041 0.000 2.704 88 S HA 0.614 4.754 4.470 -0.549 0.000 0.296 88 S C -2.281 172.302 174.600 -0.029 0.000 1.138 88 S CA -1.563 56.612 58.200 -0.041 0.000 0.875 88 S CB 2.161 65.349 63.200 -0.021 0.000 1.151 88 S HN 0.373 nan 8.310 nan 0.000 0.500 89 P HA 0.097 nan 4.420 nan 0.000 0.225 89 P C 1.232 178.535 177.300 0.007 0.000 1.148 89 P CA 1.441 64.539 63.100 -0.005 0.000 0.779 89 P CB -0.198 31.506 31.700 0.006 0.000 0.780 90 A N -0.336 122.489 122.820 0.009 0.000 2.121 90 A HA -0.143 3.848 4.320 -0.549 0.000 0.218 90 A C 1.672 179.274 177.584 0.030 0.000 1.154 90 A CA 1.382 53.432 52.037 0.021 0.000 0.679 90 A CB -0.868 18.144 19.000 0.020 0.000 0.795 90 A HN 0.095 nan 8.150 nan 0.000 0.458 91 D N -0.309 120.100 120.400 0.015 0.000 2.340 91 D HA 0.098 4.409 4.640 -0.549 0.000 0.220 91 D C 0.253 176.545 176.300 -0.013 0.000 1.039 91 D CA 0.166 54.169 54.000 0.005 0.000 0.866 91 D CB 0.091 40.886 40.800 -0.010 0.000 0.913 91 D HN 0.160 nan 8.370 nan 0.000 0.523 92 V N 1.875 121.798 119.914 0.014 0.000 2.599 92 V HA -0.103 3.688 4.120 -0.549 0.000 0.300 92 V C 0.638 176.819 176.094 0.145 0.000 1.034 92 V CA -0.127 62.196 62.300 0.038 0.000 1.115 92 V CB -0.242 31.602 31.823 0.035 0.000 0.934 92 V HN 0.153 nan 8.190 nan 0.000 0.485 93 Y N 5.208 125.549 120.300 0.067 0.000 2.683 93 Y HA 0.046 4.272 4.550 -0.541 0.000 0.340 93 Y C -1.505 174.434 175.900 0.065 0.000 1.245 93 Y CA -1.730 56.412 58.100 0.071 0.000 1.485 93 Y CB 0.679 39.201 38.460 0.104 0.000 1.328 93 Y HN 0.497 nan 8.280 nan 0.000 0.603 94 P HA -0.061 nan 4.420 nan 0.000 0.264 94 P C 0.509 177.866 177.300 0.094 0.000 1.183 94 P CA 1.763 64.915 63.100 0.087 0.000 0.763 94 P CB 0.421 32.129 31.700 0.013 0.000 0.807 95 G N 2.673 111.520 108.800 0.078 0.000 2.267 95 G HA2 -0.308 3.323 3.960 -0.549 0.000 0.257 95 G HA3 -0.308 3.323 3.960 -0.549 0.000 0.257 95 G C 1.015 175.999 174.900 0.141 0.000 0.998 95 G CA 0.155 45.311 45.100 0.093 0.000 0.620 95 G HN 0.433 nan 8.290 nan 0.000 0.529 96 I N 0.319 120.991 120.570 0.170 0.000 2.163 96 I HA -0.026 3.815 4.170 -0.549 0.000 0.240 96 I C 2.735 178.874 176.117 0.036 0.000 1.081 96 I CA 1.858 63.271 61.300 0.189 0.000 1.353 96 I CB -1.167 36.971 38.000 0.230 0.000 1.054 96 I HN 0.335 nan 8.210 nan 0.000 0.407 97 L N 0.882 122.082 121.223 -0.039 0.000 2.017 97 L HA -0.231 3.779 4.340 -0.549 0.000 0.208 97 L C 2.610 179.372 176.870 -0.180 0.000 1.073 97 L CA 1.880 56.601 54.840 -0.198 0.000 0.745 97 L CB -0.893 41.065 42.059 -0.168 0.000 0.894 97 L HN 0.277 nan 8.230 nan 0.000 0.432 98 Q N -1.067 118.695 119.800 -0.063 0.000 2.124 98 Q HA -0.235 3.775 4.340 -0.549 0.000 0.202 98 Q C 2.245 178.246 176.000 0.002 0.000 0.977 98 Q CA 1.938 57.724 55.803 -0.028 0.000 0.850 98 Q CB -0.209 28.534 28.738 0.009 0.000 0.901 98 Q HN 0.544 nan 8.270 nan 0.000 0.429 99 L N 0.469 121.721 121.223 0.048 0.000 2.056 99 L HA -0.154 3.857 4.340 -0.549 0.000 0.207 99 L C 2.020 178.934 176.870 0.074 0.000 1.078 99 L CA 1.510 56.416 54.840 0.110 0.000 0.749 99 L CB -0.474 41.714 42.059 0.215 0.000 0.901 99 L HN 0.251 nan 8.230 nan 0.000 0.433 100 L N -0.546 120.657 121.223 -0.033 0.000 2.042 100 L HA -0.260 3.750 4.340 -0.549 0.000 0.210 100 L C 2.618 179.448 176.870 -0.066 0.000 1.076 100 L CA 1.712 56.462 54.840 -0.149 0.000 0.749 100 L CB -0.597 41.205 42.059 -0.428 0.000 0.893 100 L HN 0.261 nan 8.230 nan 0.000 0.432 101 K N -0.390 119.956 120.400 -0.090 0.000 2.097 101 K HA -0.150 3.840 4.320 -0.549 0.000 0.205 101 K C 1.692 178.315 176.600 0.038 0.000 1.050 101 K CA 1.369 57.672 56.287 0.027 0.000 0.938 101 K CB -0.125 32.380 32.500 0.009 0.000 0.718 101 K HN 0.271 nan 8.250 nan 0.000 0.442 102 D N 0.926 121.342 120.400 0.028 0.000 2.149 102 D HA -0.076 4.234 4.640 -0.549 0.000 0.201 102 D C 1.922 178.239 176.300 0.028 0.000 0.972 102 D CA 0.818 54.838 54.000 0.034 0.000 0.835 102 D CB -0.058 40.770 40.800 0.048 0.000 0.966 102 D HN 0.104 nan 8.370 nan 0.000 0.476 103 L N 0.342 121.590 121.223 0.042 0.000 2.056 103 L HA -0.110 3.901 4.340 -0.549 0.000 0.207 103 L C 2.633 179.500 176.870 -0.004 0.000 1.078 103 L CA 0.797 55.653 54.840 0.028 0.000 0.749 103 L CB -0.198 41.907 42.059 0.076 0.000 0.901 103 L HN -0.078 nan 8.230 nan 0.000 0.433 104 R N -0.291 120.219 120.500 0.016 0.000 2.080 104 R HA -0.165 3.845 4.340 -0.549 0.000 0.236 104 R C 2.552 178.852 176.300 0.000 0.000 1.137 104 R CA 1.800 57.909 56.100 0.015 0.000 0.943 104 R CB -0.866 29.473 30.300 0.064 0.000 0.846 104 R HN 0.239 nan 8.270 nan 0.000 0.431 105 S N 0.638 116.343 115.700 0.009 0.000 2.419 105 S HA -0.134 4.007 4.470 -0.549 0.000 0.235 105 S C 0.917 175.503 174.600 -0.023 0.000 1.019 105 S CA 1.511 59.711 58.200 -0.001 0.000 0.982 105 S CB -0.108 63.098 63.200 0.009 0.000 0.789 105 S HN 0.379 nan 8.310 nan 0.000 0.490 106 N N 0.741 119.416 118.700 -0.041 0.000 2.251 106 N HA 0.268 4.679 4.740 -0.549 0.000 0.217 106 N C -0.411 175.036 175.510 -0.105 0.000 1.124 106 N CA -0.096 52.908 53.050 -0.077 0.000 0.843 106 N CB 0.299 38.725 38.487 -0.101 0.000 1.024 106 N HN 0.277 nan 8.380 nan 0.000 0.501 107 K N 0.088 120.442 120.400 -0.077 0.000 3.071 107 K HA -0.201 3.789 4.320 -0.549 0.000 0.265 107 K C -0.755 175.782 176.600 -0.106 0.000 1.060 107 K CA 0.581 56.822 56.287 -0.077 0.000 0.767 107 K CB -1.737 30.722 32.500 -0.069 0.000 1.241 107 K HN 0.366 nan 8.250 nan 0.000 0.486 108 I N 1.814 122.313 120.570 -0.118 0.000 2.331 108 I HA 0.110 3.951 4.170 -0.549 0.000 0.292 108 I C 0.758 176.841 176.117 -0.057 0.000 0.998 108 I CA -0.802 60.412 61.300 -0.143 0.000 1.267 108 I CB 0.991 38.855 38.000 -0.226 0.000 1.386 108 I HN -0.098 nan 8.210 nan 0.000 0.476 109 K N 6.764 127.141 120.400 -0.039 0.000 2.355 109 K HA 0.379 4.370 4.320 -0.549 0.000 0.270 109 K C -0.483 176.141 176.600 0.040 0.000 1.003 109 K CA 0.091 56.379 56.287 0.000 0.000 0.957 109 K CB 0.857 33.364 32.500 0.010 0.000 0.939 109 K HN 0.492 nan 8.250 nan 0.000 0.482 110 I N 1.609 122.193 120.570 0.023 0.000 2.418 110 I HA 0.335 4.175 4.170 -0.549 0.000 0.287 110 I C -0.348 175.823 176.117 0.089 0.000 1.008 110 I CA -0.661 60.647 61.300 0.014 0.000 1.104 110 I CB 1.910 39.751 38.000 -0.265 0.000 1.264 110 I HN 0.528 nan 8.210 nan 0.000 0.438 111 A N 6.108 129.088 122.820 0.267 0.000 2.435 111 A HA 0.814 4.805 4.320 -0.549 0.000 0.304 111 A C -1.480 176.409 177.584 0.508 0.000 1.064 111 A CA -0.564 51.681 52.037 0.347 0.000 0.727 111 A CB 1.751 20.873 19.000 0.203 0.000 1.284 111 A HN 0.600 nan 8.150 nan 0.000 0.415 112 L N 1.740 123.200 121.223 0.394 0.000 2.275 112 L HA 0.690 4.701 4.340 -0.549 0.000 0.288 112 L C 0.380 177.270 176.870 0.033 0.000 1.046 112 L CA 0.273 55.227 54.840 0.191 0.000 0.805 112 L CB 1.424 43.391 42.059 -0.153 0.000 1.193 112 L HN 0.851 nan 8.230 nan 0.000 0.426 113 A N 3.721 126.509 122.820 -0.054 0.000 3.064 113 A HA 0.594 4.585 4.320 -0.549 0.000 0.339 113 A C -0.282 177.113 177.584 -0.315 0.000 1.078 113 A CA -0.299 51.531 52.037 -0.346 0.000 0.869 113 A CB 0.211 18.687 19.000 -0.874 0.000 1.067 113 A HN 0.589 nan 8.150 nan 0.000 0.480 114 S N 0.205 115.813 115.700 -0.153 0.000 2.532 114 S HA 0.633 4.774 4.470 -0.549 0.000 0.301 114 S C 1.012 175.571 174.600 -0.069 0.000 1.083 114 S CA 0.211 58.362 58.200 -0.082 0.000 1.025 114 S CB 1.584 64.766 63.200 -0.029 0.000 1.056 114 S HN 1.144 nan 8.310 nan 0.000 0.494 115 A N 2.800 125.594 122.820 -0.043 0.000 2.169 115 A HA 0.289 4.280 4.320 -0.549 0.000 0.212 115 A C 1.164 178.743 177.584 -0.008 0.000 1.153 115 A CA 0.273 52.294 52.037 -0.026 0.000 0.756 115 A CB -0.408 18.579 19.000 -0.021 0.000 0.813 115 A HN 0.750 nan 8.150 nan 0.000 0.471 116 S N -0.034 115.668 115.700 0.002 0.000 2.505 116 S HA 0.209 4.350 4.470 -0.549 0.000 0.276 116 S C 0.821 175.454 174.600 0.056 0.000 1.274 116 S CA -0.379 57.842 58.200 0.036 0.000 1.053 116 S CB 0.482 63.741 63.200 0.099 0.000 0.919 116 S HN 0.443 nan 8.310 nan 0.000 0.490 117 K N 3.522 123.962 120.400 0.066 0.000 2.486 117 K HA 0.106 4.096 4.320 -0.549 0.000 0.194 117 K C 0.828 177.485 176.600 0.095 0.000 1.033 117 K CA 0.330 56.655 56.287 0.065 0.000 1.004 117 K CB 0.039 32.571 32.500 0.054 0.000 0.798 117 K HN 0.511 nan 8.250 nan 0.000 0.495 118 N N 0.541 119.333 118.700 0.153 0.000 2.322 118 N HA -0.001 4.410 4.740 -0.549 0.000 0.194 118 N C 1.446 177.087 175.510 0.218 0.000 1.126 118 N CA 0.224 53.407 53.050 0.222 0.000 0.845 118 N CB 0.689 39.395 38.487 0.364 0.000 0.976 118 N HN 0.249 nan 8.380 nan 0.000 0.475 119 G N 2.691 111.568 108.800 0.128 0.000 2.459 119 G HA2 -0.194 3.437 3.960 -0.549 0.000 0.217 119 G HA3 -0.194 3.437 3.960 -0.549 0.000 0.217 119 G C -0.716 174.189 174.900 0.009 0.000 1.183 119 G CA 0.636 45.767 45.100 0.053 0.000 0.776 119 G HN 0.287 nan 8.290 nan 0.000 0.552 120 P HA -0.118 nan 4.420 nan 0.000 0.216 120 P C 1.572 178.896 177.300 0.040 0.000 1.150 120 P CA 0.727 63.830 63.100 0.004 0.000 0.837 120 P CB -0.127 31.593 31.700 0.033 0.000 0.786 121 F N -0.169 119.766 119.950 -0.025 0.000 2.146 121 F HA -0.125 4.062 4.527 -0.566 0.000 0.298 121 F C 1.941 177.723 175.800 -0.030 0.000 1.096 121 F CA 1.377 59.362 58.000 -0.024 0.000 1.275 121 F CB -0.855 38.135 39.000 -0.017 0.000 1.008 121 F HN -0.248 nan 8.300 nan 0.000 0.480 122 L N -0.275 120.905 121.223 -0.072 0.000 2.093 122 L HA -0.212 3.799 4.340 -0.549 0.000 0.208 122 L C 2.427 179.183 176.870 -0.191 0.000 1.085 122 L CA 0.994 55.738 54.840 -0.160 0.000 0.755 122 L CB -0.612 41.458 42.059 0.017 0.000 0.904 122 L HN 0.223 nan 8.230 nan 0.000 0.435 123 L N -0.876 120.251 121.223 -0.160 0.000 2.141 123 L HA -0.165 3.845 4.340 -0.549 0.000 0.209 123 L C 2.642 179.436 176.870 -0.127 0.000 1.094 123 L CA 0.808 55.555 54.840 -0.156 0.000 0.763 123 L CB -0.417 41.504 42.059 -0.231 0.000 0.908 123 L HN 0.270 nan 8.230 nan 0.000 0.437 124 E N 0.039 120.133 120.200 -0.176 0.000 2.072 124 E HA -0.137 3.883 4.350 -0.549 0.000 0.190 124 E C 2.342 178.805 176.600 -0.229 0.000 0.982 124 E CA 0.722 57.018 56.400 -0.173 0.000 0.803 124 E CB -0.012 29.583 29.700 -0.175 0.000 0.755 124 E HN 0.278 nan 8.360 nan 0.000 0.453 125 R N 0.031 120.300 120.500 -0.386 0.000 2.096 125 R HA -0.002 4.008 4.340 -0.549 0.000 0.235 125 R C 2.101 178.293 176.300 -0.180 0.000 1.127 125 R CA 0.935 56.822 56.100 -0.354 0.000 0.968 125 R CB -0.429 29.594 30.300 -0.462 0.000 0.861 125 R HN 0.279 nan 8.270 nan 0.000 0.440 126 M N 0.612 120.129 119.600 -0.138 0.000 2.494 126 M HA 0.072 4.222 4.480 -0.549 0.000 0.232 126 M C -0.332 175.962 176.300 -0.008 0.000 1.137 126 M CA -0.024 55.239 55.300 -0.062 0.000 1.012 126 M CB 0.120 32.691 32.600 -0.049 0.000 1.567 126 M HN 0.003 nan 8.290 nan 0.000 0.486 127 N N 0.899 119.591 118.700 -0.014 0.000 2.721 127 N HA -0.181 4.230 4.740 -0.549 0.000 0.249 127 N C 0.098 175.698 175.510 0.149 0.000 1.072 127 N CA 0.763 53.839 53.050 0.043 0.000 0.710 127 N CB -1.622 36.893 38.487 0.048 0.000 0.993 127 N HN 0.451 nan 8.380 nan 0.000 0.547 128 L N -1.361 119.951 121.223 0.149 0.000 2.664 128 L HA 0.088 4.098 4.340 -0.549 0.000 0.233 128 L C 1.835 178.913 176.870 0.347 0.000 1.113 128 L CA 0.260 55.293 54.840 0.321 0.000 0.896 128 L CB 0.040 42.245 42.059 0.243 0.000 1.163 128 L HN 0.058 nan 8.230 nan 0.000 0.497 129 T N 0.533 115.175 114.554 0.146 0.000 2.653 129 T HA -0.224 3.796 4.350 -0.549 0.000 0.268 129 T C 1.877 176.657 174.700 0.133 0.000 1.035 129 T CA 1.887 64.049 62.100 0.104 0.000 1.154 129 T CB -0.468 68.410 68.868 0.016 0.000 0.862 129 T HN 0.565 nan 8.240 nan 0.000 0.441 130 G N -0.572 108.237 108.800 0.015 0.000 2.509 130 G HA2 -0.147 3.484 3.960 -0.549 0.000 0.218 130 G HA3 -0.147 3.484 3.960 -0.549 0.000 0.218 130 G C 1.029 175.809 174.900 -0.200 0.000 1.124 130 G CA 0.245 45.264 45.100 -0.135 0.000 0.776 130 G HN 0.566 nan 8.290 nan 0.000 0.547 131 Y N -0.944 119.383 120.300 0.045 0.000 2.544 131 Y HA 0.328 4.548 4.550 -0.550 0.000 0.286 131 Y C 0.431 176.183 175.900 -0.247 0.000 1.141 131 Y CA -0.531 57.512 58.100 -0.095 0.000 1.299 131 Y CB 0.111 38.478 38.460 -0.154 0.000 1.030 131 Y HN 0.001 nan 8.280 nan 0.000 0.543 132 F N 0.929 120.904 119.950 0.041 0.000 2.404 132 F HA 0.157 4.357 4.527 -0.546 0.000 0.345 132 F C 1.056 176.861 175.800 0.008 0.000 1.110 132 F CA -0.908 57.097 58.000 0.009 0.000 1.130 132 F CB 0.842 39.833 39.000 -0.014 0.000 1.129 132 F HN 0.016 nan 8.300 nan 0.000 0.500 133 D N 2.072 122.538 120.400 0.110 0.000 2.249 133 D HA 0.180 4.490 4.640 -0.549 0.000 0.205 133 D C 0.422 176.790 176.300 0.113 0.000 0.962 133 D CA 0.786 54.836 54.000 0.082 0.000 0.860 133 D CB 0.417 41.244 40.800 0.045 0.000 0.955 133 D HN 0.446 nan 8.370 nan 0.000 0.505 134 A N 0.018 122.940 122.820 0.171 0.000 2.605 134 A HA 0.586 4.577 4.320 -0.549 0.000 0.294 134 A C -1.589 176.087 177.584 0.153 0.000 1.062 134 A CA -0.633 51.485 52.037 0.135 0.000 0.682 134 A CB 1.027 20.085 19.000 0.097 0.000 1.278 134 A HN 0.002 nan 8.150 nan 0.000 0.410 135 I N 1.627 122.243 120.570 0.078 0.000 2.389 135 I HA 0.521 4.362 4.170 -0.549 0.000 0.288 135 I C 0.690 176.818 176.117 0.019 0.000 0.999 135 I CA -0.588 60.728 61.300 0.026 0.000 1.129 135 I CB 1.926 39.908 38.000 -0.031 0.000 1.288 135 I HN 0.820 nan 8.210 nan 0.000 0.444 136 A N 4.420 127.243 122.820 0.006 0.000 2.444 136 A HA 0.109 4.099 4.320 -0.549 0.000 0.273 136 A C -0.103 177.474 177.584 -0.012 0.000 1.136 136 A CA -0.157 51.878 52.037 -0.003 0.000 0.799 136 A CB -0.175 18.805 19.000 -0.034 0.000 1.081 136 A HN 0.756 nan 8.150 nan 0.000 0.509 137 D N 3.589 123.992 120.400 0.004 0.000 2.363 137 D HA 0.262 4.572 4.640 -0.549 0.000 0.263 137 D C -1.358 174.944 176.300 0.003 0.000 1.258 137 D CA -0.907 53.096 54.000 0.006 0.000 0.907 137 D CB 0.929 41.737 40.800 0.014 0.000 1.107 137 D HN 0.271 nan 8.370 nan 0.000 0.495 138 P HA 0.013 nan 4.420 nan 0.000 0.219 138 P C -0.023 177.286 177.300 0.015 0.000 1.150 138 P CA 0.299 63.400 63.100 0.002 0.000 0.814 138 P CB 0.113 31.815 31.700 0.004 0.000 0.787 142 A N 0.695 123.529 122.820 0.022 0.000 2.465 142 A HA 0.929 4.919 4.320 -0.549 0.000 0.292 142 A C -0.265 177.333 177.584 0.023 0.000 1.041 142 A CA 0.236 52.286 52.037 0.023 0.000 0.718 142 A CB 1.578 20.586 19.000 0.012 0.000 1.266 142 A HN 1.501 nan 8.150 nan 0.000 0.403 143 A N 1.380 124.217 122.820 0.028 0.000 2.340 143 A HA 0.691 4.682 4.320 -0.549 0.000 0.268 143 A C 0.809 178.410 177.584 0.029 0.000 1.100 143 A CA 0.306 52.360 52.037 0.028 0.000 0.803 143 A CB 0.387 19.405 19.000 0.030 0.000 1.043 143 A HN 1.710 nan 8.150 nan 0.000 0.488 144 S N 0.656 116.372 115.700 0.026 0.000 2.572 144 S HA 0.180 4.321 4.470 -0.549 0.000 0.279 144 S C 0.337 174.958 174.600 0.034 0.000 1.341 144 S CA -0.289 57.925 58.200 0.024 0.000 1.043 144 S CB -0.040 63.170 63.200 0.016 0.000 0.887 144 S HN 0.559 nan 8.310 nan 0.000 0.516 145 K N 4.620 125.046 120.400 0.043 0.000 2.414 145 K HA 0.114 4.104 4.320 -0.549 0.000 0.272 145 K C -1.373 175.247 176.600 0.033 0.000 0.993 145 K CA -1.213 55.116 56.287 0.069 0.000 0.964 145 K CB 0.167 32.728 32.500 0.103 0.000 0.925 145 K HN 0.525 nan 8.250 nan 0.000 0.487 146 P HA -0.151 nan 4.420 nan 0.000 0.226 146 P C -0.108 177.225 177.300 0.055 0.000 1.146 146 P CA 0.700 63.823 63.100 0.039 0.000 0.773 146 P CB 0.091 31.799 31.700 0.014 0.000 0.772 147 A N 2.345 125.198 122.820 0.056 0.000 2.531 147 A HA 0.154 4.145 4.320 -0.549 0.000 0.236 147 A C -0.872 176.774 177.584 0.103 0.000 1.062 147 A CA -0.834 51.240 52.037 0.063 0.000 0.760 147 A CB -0.448 18.583 19.000 0.052 0.000 0.995 147 A HN 0.114 nan 8.150 nan 0.000 0.501 148 P HA -0.066 nan 4.420 nan 0.000 0.237 148 P C 0.145 177.551 177.300 0.177 0.000 1.178 148 P CA 0.763 63.956 63.100 0.155 0.000 0.766 148 P CB 0.097 31.860 31.700 0.104 0.000 0.876 149 D N 1.041 121.512 120.400 0.118 0.000 2.192 149 D HA -0.212 4.099 4.640 -0.549 0.000 0.189 149 D C 1.959 178.303 176.300 0.074 0.000 1.007 149 D CA 1.388 55.442 54.000 0.091 0.000 0.859 149 D CB -0.949 39.888 40.800 0.062 0.000 0.936 149 D HN 0.262 nan 8.370 nan 0.000 0.447 150 I N -0.702 119.890 120.570 0.037 0.000 2.286 150 I HA -0.226 3.615 4.170 -0.549 0.000 0.248 150 I C 1.919 177.932 176.117 -0.174 0.000 1.115 150 I CA 0.797 62.043 61.300 -0.090 0.000 1.392 150 I CB -0.248 37.644 38.000 -0.180 0.000 1.065 150 I HN -0.052 nan 8.210 nan 0.000 0.418 151 F N 0.667 120.638 119.950 0.034 0.000 2.206 151 F HA -0.101 4.096 4.527 -0.550 0.000 0.298 151 F C 2.348 178.146 175.800 -0.002 0.000 1.090 151 F CA 1.228 59.240 58.000 0.020 0.000 1.323 151 F CB -0.308 38.700 39.000 0.013 0.000 1.028 151 F HN -0.080 nan 8.300 nan 0.000 0.492 152 I N -0.314 120.361 120.570 0.176 0.000 2.226 152 I HA -0.299 3.542 4.170 -0.549 0.000 0.245 152 I C 2.623 178.800 176.117 0.101 0.000 1.100 152 I CA 1.197 62.566 61.300 0.115 0.000 1.374 152 I CB -0.685 37.421 38.000 0.177 0.000 1.057 152 I HN 0.090 nan 8.210 nan 0.000 0.413 153 A N 0.664 123.546 122.820 0.103 0.000 1.933 153 A HA -0.121 3.869 4.320 -0.549 0.000 0.218 153 A C 2.522 180.141 177.584 0.058 0.000 1.175 153 A CA 1.716 53.812 52.037 0.099 0.000 0.628 153 A CB -0.717 18.317 19.000 0.057 0.000 0.814 153 A HN 0.430 nan 8.150 nan 0.000 0.444 154 A N -0.117 122.708 122.820 0.008 0.000 1.898 154 A HA 0.195 4.185 4.320 -0.549 0.000 0.216 154 A C 2.490 180.089 177.584 0.024 0.000 1.181 154 A CA 1.952 53.998 52.037 0.015 0.000 0.620 154 A CB -0.947 18.044 19.000 -0.016 0.000 0.819 154 A HN 0.987 nan 8.150 nan 0.000 0.442 155 A N -0.953 121.843 122.820 -0.039 0.000 1.877 155 A HA -0.177 3.814 4.320 -0.549 0.000 0.216 155 A C 2.020 179.527 177.584 -0.128 0.000 1.186 155 A CA 1.596 53.562 52.037 -0.120 0.000 0.620 155 A CB -0.886 17.956 19.000 -0.263 0.000 0.822 155 A HN 0.633 nan 8.150 nan 0.000 0.443 156 H N -0.452 118.658 119.070 0.067 0.000 2.495 156 H HA 0.131 4.357 4.556 -0.549 0.000 0.287 156 H C 2.349 177.705 175.328 0.046 0.000 1.033 156 H CA 0.966 57.045 56.048 0.052 0.000 1.307 156 H CB -0.459 29.332 29.762 0.048 0.000 1.401 156 H HN 0.530 nan 8.280 nan 0.000 0.555 157 A N 0.993 123.891 122.820 0.129 0.000 2.067 157 A HA -0.050 3.940 4.320 -0.549 0.000 0.219 157 A C 2.167 179.800 177.584 0.080 0.000 1.158 157 A CA 1.452 53.546 52.037 0.094 0.000 0.661 157 A CB -0.403 18.643 19.000 0.077 0.000 0.801 157 A HN 0.291 nan 8.150 nan 0.000 0.452 158 V N -4.426 115.533 119.914 0.075 0.000 3.376 158 V HA 0.566 4.356 4.120 -0.549 0.000 0.313 158 V C 1.048 177.176 176.094 0.057 0.000 1.393 158 V CA 0.286 62.623 62.300 0.061 0.000 1.125 158 V CB -0.853 31.004 31.823 0.057 0.000 1.037 158 V HN 1.335 nan 8.190 nan 0.000 0.440 159 G N 0.307 109.156 108.800 0.082 0.000 2.273 159 G HA2 -0.172 3.459 3.960 -0.549 0.000 0.280 159 G HA3 -0.172 3.459 3.960 -0.549 0.000 0.280 159 G C -0.142 174.810 174.900 0.086 0.000 1.047 159 G CA 0.462 45.617 45.100 0.091 0.000 0.869 159 G HN 0.941 nan 8.290 nan 0.000 0.502 160 V N -0.583 119.380 119.914 0.082 0.000 3.040 160 V HA 0.895 4.685 4.120 -0.549 0.000 0.312 160 V C 0.616 176.735 176.094 0.041 0.000 1.115 160 V CA -0.487 61.846 62.300 0.054 0.000 0.998 160 V CB 2.030 33.864 31.823 0.018 0.000 1.042 160 V HN 1.175 nan 8.190 nan 0.000 0.433 161 A N 3.635 126.495 122.820 0.068 0.000 2.302 161 A HA 0.668 4.659 4.320 -0.549 0.000 0.285 161 A C -1.884 175.698 177.584 -0.003 0.000 1.105 161 A CA -1.369 50.712 52.037 0.074 0.000 0.816 161 A CB 0.538 19.622 19.000 0.140 0.000 1.067 161 A HN 0.686 nan 8.150 nan 0.000 0.489 162 P HA -0.170 nan 4.420 nan 0.000 0.218 162 P C 1.596 178.946 177.300 0.084 0.000 1.148 162 P CA 2.023 65.123 63.100 -0.000 0.000 0.822 162 P CB 0.136 31.843 31.700 0.013 0.000 0.784 163 S N -0.845 114.921 115.700 0.110 0.000 2.507 163 S HA -0.101 4.040 4.470 -0.549 0.000 0.235 163 S C 1.266 176.056 174.600 0.316 0.000 0.988 163 S CA 0.836 59.132 58.200 0.160 0.000 0.944 163 S CB -0.903 62.366 63.200 0.115 0.000 0.762 163 S HN 0.275 nan 8.310 nan 0.000 0.526 164 E N 0.943 121.293 120.200 0.250 0.000 2.496 164 E HA 0.312 4.333 4.350 -0.549 0.000 0.200 164 E C -0.574 176.065 176.600 0.064 0.000 1.016 164 E CA -0.280 56.270 56.400 0.250 0.000 0.962 164 E CB 0.691 30.466 29.700 0.125 0.000 1.071 164 E HN 0.355 nan 8.360 nan 0.000 0.457 165 S N 0.443 116.222 115.700 0.131 0.000 2.599 165 S HA 0.546 4.687 4.470 -0.549 0.000 0.287 165 S C -0.393 174.224 174.600 0.029 0.000 1.105 165 S CA -0.657 57.552 58.200 0.016 0.000 0.899 165 S CB 1.774 64.998 63.200 0.041 0.000 1.100 165 S HN 0.070 nan 8.310 nan 0.000 0.482 166 I N 1.307 121.799 120.570 -0.130 0.000 2.474 166 I HA 0.596 4.437 4.170 -0.549 0.000 0.294 166 I C 0.438 176.450 176.117 -0.174 0.000 1.005 166 I CA -0.534 60.653 61.300 -0.189 0.000 1.113 166 I CB 1.928 39.645 38.000 -0.472 0.000 1.289 166 I HN 0.734 nan 8.210 nan 0.000 0.436 167 G N 6.382 115.075 108.800 -0.179 0.000 2.416 167 G HA2 0.730 4.361 3.960 -0.549 0.000 0.329 167 G HA3 0.730 4.361 3.960 -0.549 0.000 0.329 167 G C -1.075 173.700 174.900 -0.209 0.000 1.173 167 G CA -0.519 44.486 45.100 -0.158 0.000 0.929 167 G HN 0.418 nan 8.290 nan 0.000 0.475 168 L N 1.894 123.014 121.223 -0.172 0.000 2.325 168 L HA 0.625 4.635 4.340 -0.549 0.000 0.281 168 L C -0.391 176.519 176.870 0.067 0.000 1.004 168 L CA -0.752 53.964 54.840 -0.207 0.000 0.823 168 L CB 1.839 43.517 42.059 -0.635 0.000 1.236 168 L HN 0.332 nan 8.230 nan 0.000 0.415 169 E N 1.948 122.227 120.200 0.132 0.000 2.408 169 E HA 0.198 4.218 4.350 -0.549 0.000 0.275 169 E C -0.847 175.860 176.600 0.178 0.000 0.935 169 E CA -0.299 56.208 56.400 0.177 0.000 0.775 169 E CB 2.843 32.608 29.700 0.109 0.000 1.277 169 E HN 0.709 nan 8.360 nan 0.000 0.455 170 D N -1.088 119.410 120.400 0.164 0.000 2.474 170 D HA 0.009 4.320 4.640 -0.549 0.000 0.213 170 D C 0.325 176.670 176.300 0.076 0.000 1.120 170 D CA -0.019 54.056 54.000 0.126 0.000 0.836 170 D CB 0.438 41.331 40.800 0.155 0.000 1.019 170 D HN 0.173 nan 8.370 nan 0.000 0.507 171 S N -0.726 115.018 115.700 0.072 0.000 2.607 171 S HA 0.313 4.453 4.470 -0.549 0.000 0.303 171 S C 0.998 175.606 174.600 0.014 0.000 1.086 171 S CA -0.621 57.599 58.200 0.034 0.000 0.995 171 S CB 2.700 65.923 63.200 0.038 0.000 1.084 171 S HN -0.077 nan 8.310 nan 0.000 0.507 172 Q N 0.869 120.661 119.800 -0.013 0.000 2.050 172 Q HA -0.075 3.936 4.340 -0.549 0.000 0.202 172 Q C 2.467 178.458 176.000 -0.014 0.000 0.980 172 Q CA 1.650 57.440 55.803 -0.023 0.000 0.840 172 Q CB -0.624 28.090 28.738 -0.041 0.000 0.898 172 Q HN 0.925 nan 8.270 nan 0.000 0.424 173 A N 1.017 123.831 122.820 -0.011 0.000 1.902 173 A HA -0.128 3.862 4.320 -0.549 0.000 0.217 173 A C 2.287 179.898 177.584 0.046 0.000 1.181 173 A CA 1.729 53.770 52.037 0.007 0.000 0.623 173 A CB -1.171 17.829 19.000 -0.001 0.000 0.818 173 A HN 0.488 nan 8.150 nan 0.000 0.443 174 G N -0.236 108.609 108.800 0.074 0.000 2.403 174 G HA2 -0.083 3.548 3.960 -0.549 0.000 0.216 174 G HA3 -0.083 3.548 3.960 -0.549 0.000 0.216 174 G C 1.401 176.298 174.900 -0.005 0.000 1.154 174 G CA 0.946 46.132 45.100 0.144 0.000 0.784 174 G HN 0.339 nan 8.290 nan 0.000 0.538 175 I N 0.895 121.446 120.570 -0.032 0.000 2.163 175 I HA -0.186 3.655 4.170 -0.549 0.000 0.243 175 I C 2.725 178.777 176.117 -0.108 0.000 1.085 175 I CA 1.427 62.673 61.300 -0.090 0.000 1.347 175 I CB -1.046 36.924 38.000 -0.050 0.000 1.044 175 I HN 0.224 nan 8.210 nan 0.000 0.408 176 Q N 1.083 120.849 119.800 -0.057 0.000 2.124 176 Q HA -0.115 3.896 4.340 -0.549 0.000 0.202 176 Q C 2.223 178.195 176.000 -0.047 0.000 0.977 176 Q CA 2.218 57.994 55.803 -0.045 0.000 0.850 176 Q CB -0.339 28.387 28.738 -0.020 0.000 0.901 176 Q HN 0.474 nan 8.270 nan 0.000 0.429 177 A N -0.028 122.778 122.820 -0.024 0.000 1.902 177 A HA -0.142 3.849 4.320 -0.549 0.000 0.217 177 A C 2.112 179.625 177.584 -0.119 0.000 1.181 177 A CA 1.493 53.551 52.037 0.035 0.000 0.623 177 A CB -0.704 18.448 19.000 0.254 0.000 0.818 177 A HN 0.463 nan 8.150 nan 0.000 0.443 178 I N -0.519 119.785 120.570 -0.443 0.000 2.179 178 I HA -0.283 3.558 4.170 -0.549 0.000 0.242 178 I C 2.465 178.431 176.117 -0.251 0.000 1.088 178 I CA 1.662 62.598 61.300 -0.607 0.000 1.357 178 I CB -0.339 37.223 38.000 -0.731 0.000 1.051 178 I HN 0.265 nan 8.210 nan 0.000 0.409 179 K N 0.617 120.910 120.400 -0.178 0.000 2.089 179 K HA -0.230 3.760 4.320 -0.549 0.000 0.210 179 K C 1.463 178.025 176.600 -0.063 0.000 1.048 179 K CA 1.884 58.109 56.287 -0.103 0.000 0.926 179 K CB -0.230 32.222 32.500 -0.080 0.000 0.714 179 K HN 0.325 nan 8.250 nan 0.000 0.448 180 D N -0.498 119.875 120.400 -0.043 0.000 2.347 180 D HA -0.058 4.252 4.640 -0.549 0.000 0.213 180 D C 1.798 178.106 176.300 0.013 0.000 0.985 180 D CA 0.798 54.793 54.000 -0.008 0.000 0.879 180 D CB 0.143 40.947 40.800 0.007 0.000 0.919 180 D HN 0.195 nan 8.370 nan 0.000 0.526 181 S N -0.717 114.988 115.700 0.007 0.000 2.446 181 S HA 0.159 4.299 4.470 -0.549 0.000 0.225 181 S C 1.864 176.485 174.600 0.035 0.000 1.016 181 S CA 1.056 59.285 58.200 0.047 0.000 0.943 181 S CB 0.278 63.526 63.200 0.080 0.000 0.786 181 S HN 0.274 nan 8.310 nan 0.000 0.508 182 G N 0.651 109.453 108.800 0.003 0.000 2.195 182 G HA2 -0.028 3.603 3.960 -0.549 0.000 0.224 182 G HA3 -0.028 3.603 3.960 -0.549 0.000 0.224 182 G C 0.274 175.181 174.900 0.013 0.000 0.990 182 G CA -0.022 45.084 45.100 0.011 0.000 0.639 182 G HN 1.204 nan 8.290 nan 0.000 0.514 183 A N 0.063 122.880 122.820 -0.006 0.000 2.313 183 A HA 0.753 4.743 4.320 -0.549 0.000 0.261 183 A C 0.385 177.950 177.584 -0.032 0.000 1.090 183 A CA 0.023 52.065 52.037 0.008 0.000 0.807 183 A CB 0.731 19.717 19.000 -0.024 0.000 1.055 183 A HN 1.214 nan 8.150 nan 0.000 0.492 184 L N 2.521 123.757 121.223 0.022 0.000 2.265 184 L HA 0.424 4.435 4.340 -0.549 0.000 0.288 184 L C -2.152 174.660 176.870 -0.098 0.000 1.058 184 L CA -2.175 52.647 54.840 -0.030 0.000 0.809 184 L CB 1.829 43.912 42.059 0.040 0.000 1.179 184 L HN 0.473 nan 8.230 nan 0.000 0.429 185 P HA 0.330 nan 4.420 nan 0.000 0.288 185 P C -1.074 176.182 177.300 -0.073 0.000 1.267 185 P CA -0.306 62.712 63.100 -0.136 0.000 0.815 185 P CB 1.721 33.333 31.700 -0.147 0.000 0.989 186 I N 2.177 122.725 120.570 -0.036 0.000 2.476 186 I HA 0.344 4.184 4.170 -0.549 0.000 0.281 186 I C 0.839 177.072 176.117 0.193 0.000 1.040 186 I CA -0.605 60.751 61.300 0.095 0.000 1.094 186 I CB 1.850 39.948 38.000 0.163 0.000 1.219 186 I HN 0.332 nan 8.210 nan 0.000 0.450 187 G N 4.271 113.152 108.800 0.135 0.000 2.507 187 G HA2 0.477 4.108 3.960 -0.549 0.000 0.271 187 G HA3 0.477 4.108 3.960 -0.549 0.000 0.271 187 G C -0.936 174.032 174.900 0.113 0.000 1.189 187 G CA -0.356 44.821 45.100 0.127 0.000 0.859 187 G HN 0.348 nan 8.290 nan 0.000 0.542 188 V N 1.341 121.307 119.914 0.087 0.000 2.443 188 V HA 0.868 4.659 4.120 -0.549 0.000 0.293 188 V C 0.389 176.457 176.094 -0.042 0.000 1.021 188 V CA 1.083 63.348 62.300 -0.059 0.000 0.848 188 V CB 0.812 32.566 31.823 -0.115 0.000 0.998 188 V HN 1.920 nan 8.190 nan 0.000 0.424 189 G N 6.635 115.379 108.800 -0.093 0.000 2.302 189 G HA2 0.092 3.723 3.960 -0.549 0.000 0.264 189 G HA3 0.092 3.723 3.960 -0.549 0.000 0.264 189 G C -1.111 173.742 174.900 -0.078 0.000 1.335 189 G CA -0.937 44.119 45.100 -0.072 0.000 0.982 189 G HN 0.789 nan 8.290 nan 0.000 0.473 190 R N 0.750 121.214 120.500 -0.060 0.000 2.390 190 R HA 0.352 4.362 4.340 -0.549 0.000 0.291 190 R C -1.823 174.447 176.300 -0.049 0.000 1.070 190 R CA -1.248 54.818 56.100 -0.057 0.000 1.014 190 R CB 1.423 31.694 30.300 -0.048 0.000 1.007 190 R HN 0.164 nan 8.270 nan 0.000 0.466 191 P HA -0.130 nan 4.420 nan 0.000 0.222 191 P C 0.233 177.513 177.300 -0.034 0.000 1.147 191 P CA 1.102 64.177 63.100 -0.041 0.000 0.790 191 P CB 0.338 32.013 31.700 -0.042 0.000 0.780 192 E N -0.836 119.344 120.200 -0.034 0.000 2.204 192 E HA -0.138 3.883 4.350 -0.549 0.000 0.194 192 E C 1.410 177.992 176.600 -0.030 0.000 0.989 192 E CA 1.003 57.386 56.400 -0.029 0.000 0.824 192 E CB -0.403 29.280 29.700 -0.028 0.000 0.756 192 E HN 0.327 nan 8.360 nan 0.000 0.477 193 D N -0.359 120.021 120.400 -0.034 0.000 2.259 193 D HA 0.049 4.359 4.640 -0.549 0.000 0.216 193 D C 1.755 178.036 176.300 -0.032 0.000 0.961 193 D CA 0.647 54.626 54.000 -0.035 0.000 0.878 193 D CB 0.240 41.016 40.800 -0.040 0.000 1.009 193 D HN 0.171 nan 8.370 nan 0.000 0.490 194 L N -0.153 121.053 121.223 -0.029 0.000 2.513 194 L HA 0.312 4.322 4.340 -0.549 0.000 0.222 194 L C 1.184 178.039 176.870 -0.025 0.000 1.096 194 L CA 0.162 54.987 54.840 -0.024 0.000 0.857 194 L CB 0.115 42.164 42.059 -0.017 0.000 1.026 194 L HN 0.047 nan 8.230 nan 0.000 0.469 195 G N 1.161 109.945 108.800 -0.026 0.000 2.525 195 G HA2 -0.179 3.452 3.960 -0.549 0.000 0.685 195 G HA3 -0.179 3.452 3.960 -0.549 0.000 0.685 195 G C -0.424 174.461 174.900 -0.025 0.000 1.290 195 G CA -0.035 45.050 45.100 -0.025 0.000 0.915 195 G HN 0.275 nan 8.290 nan 0.000 0.548 196 D N -1.122 119.264 120.400 -0.024 0.000 2.469 196 D HA 0.063 4.373 4.640 -0.549 0.000 0.213 196 D C 0.940 177.227 176.300 -0.023 0.000 1.135 196 D CA 0.910 54.897 54.000 -0.023 0.000 0.834 196 D CB 0.295 41.082 40.800 -0.021 0.000 1.009 196 D HN 0.486 nan 8.370 nan 0.000 0.507 197 D N 1.802 122.187 120.400 -0.025 0.000 2.289 197 D HA 0.001 4.311 4.640 -0.549 0.000 0.207 197 D C 1.437 177.718 176.300 -0.032 0.000 0.966 197 D CA -0.021 53.962 54.000 -0.029 0.000 0.868 197 D CB 0.196 40.977 40.800 -0.031 0.000 0.943 197 D HN 0.487 nan 8.370 nan 0.000 0.514 198 I N -2.050 118.502 120.570 -0.029 0.000 3.076 198 I HA 0.462 4.303 4.170 -0.549 0.000 0.313 198 I C -0.225 175.886 176.117 -0.009 0.000 1.053 198 I CA -1.455 59.827 61.300 -0.029 0.000 1.048 198 I CB 1.842 39.822 38.000 -0.033 0.000 1.264 198 I HN -0.380 nan 8.210 nan 0.000 0.498 199 V N 3.442 123.357 119.914 0.002 0.000 2.488 199 V HA 0.326 4.116 4.120 -0.549 0.000 0.277 199 V C 0.022 176.161 176.094 0.075 0.000 1.046 199 V CA -0.052 62.278 62.300 0.051 0.000 0.986 199 V CB 0.783 32.639 31.823 0.056 0.000 0.989 199 V HN 0.568 nan 8.190 nan 0.000 0.475 200 I N 6.057 126.662 120.570 0.058 0.000 2.545 200 I HA 0.703 4.544 4.170 -0.549 0.000 0.292 200 I C -0.564 175.513 176.117 -0.066 0.000 1.040 200 I CA -0.723 60.582 61.300 0.008 0.000 1.068 200 I CB 2.065 40.049 38.000 -0.027 0.000 1.251 200 I HN 0.537 nan 8.210 nan 0.000 0.424 201 V N 5.287 125.108 119.914 -0.155 0.000 2.715 201 V HA 0.676 4.467 4.120 -0.549 0.000 0.310 201 V C -2.184 173.678 176.094 -0.387 0.000 1.054 201 V CA -1.344 60.724 62.300 -0.386 0.000 0.928 201 V CB 1.226 32.763 31.823 -0.477 0.000 1.007 201 V HN 0.685 nan 8.190 nan 0.000 0.437 202 P HA 0.017 nan 4.420 nan 0.000 0.220 202 P C -0.097 177.048 177.300 -0.258 0.000 1.152 202 P CA 1.258 64.171 63.100 -0.311 0.000 0.812 202 P CB 0.194 31.719 31.700 -0.290 0.000 0.792 203 D N -2.503 117.732 120.400 -0.276 0.000 2.615 203 D HA 0.032 4.343 4.640 -0.549 0.000 0.267 203 D C 0.422 176.542 176.300 -0.299 0.000 1.236 203 D CA -0.328 53.519 54.000 -0.255 0.000 0.839 203 D CB 0.759 41.446 40.800 -0.188 0.000 1.380 203 D HN -0.172 nan 8.370 nan 0.000 0.433 204 T N -2.627 111.744 114.554 -0.306 0.000 3.051 204 T HA -0.132 3.888 4.350 -0.549 0.000 0.269 204 T C 1.767 176.425 174.700 -0.070 0.000 1.127 204 T CA 1.449 63.413 62.100 -0.227 0.000 1.107 204 T CB -0.543 68.359 68.868 0.058 0.000 0.898 204 T HN 0.448 nan 8.240 nan 0.000 0.517 205 S N 1.146 116.800 115.700 -0.076 0.000 2.442 205 S HA -0.190 3.950 4.470 -0.549 0.000 0.236 205 S C 1.794 176.316 174.600 -0.131 0.000 1.007 205 S CA 0.596 58.752 58.200 -0.073 0.000 0.965 205 S CB -0.975 62.156 63.200 -0.115 0.000 0.773 205 S HN 0.727 nan 8.310 nan 0.000 0.504 206 H N -0.432 118.511 119.070 -0.211 0.000 2.547 206 H HA 0.106 4.332 4.556 -0.550 0.000 0.272 206 H C -0.262 175.006 175.328 -0.099 0.000 0.989 206 H CA 0.423 56.302 56.048 -0.282 0.000 1.214 206 H CB -0.102 29.381 29.762 -0.466 0.000 1.389 206 H HN 0.582 nan 8.280 nan 0.000 0.577 207 Y N 2.808 123.169 120.300 0.100 0.000 2.568 207 Y HA 0.034 4.253 4.550 -0.552 0.000 0.338 207 Y C 0.796 176.780 175.900 0.141 0.000 1.245 207 Y CA -0.741 57.453 58.100 0.156 0.000 1.667 207 Y CB -0.005 38.536 38.460 0.134 0.000 1.568 207 Y HN 0.027 nan 8.280 nan 0.000 0.471 208 T N -1.606 113.147 114.554 0.333 0.000 2.940 208 T HA 0.209 4.229 4.350 -0.549 0.000 0.288 208 T C 0.672 175.515 174.700 0.237 0.000 1.033 208 T CA -1.017 61.218 62.100 0.225 0.000 1.033 208 T CB 1.807 70.770 68.868 0.159 0.000 1.079 208 T HN 0.416 nan 8.240 nan 0.000 0.496 209 L N 0.759 122.090 121.223 0.181 0.000 2.042 209 L HA -0.006 4.005 4.340 -0.549 0.000 0.210 209 L C 2.348 179.337 176.870 0.200 0.000 1.076 209 L CA 1.870 56.823 54.840 0.189 0.000 0.749 209 L CB -0.982 41.158 42.059 0.136 0.000 0.893 209 L HN 0.718 nan 8.230 nan 0.000 0.432 210 E N -0.928 119.378 120.200 0.177 0.000 2.150 210 E HA -0.217 3.803 4.350 -0.549 0.000 0.193 210 E C 2.057 178.786 176.600 0.216 0.000 0.985 210 E CA 1.127 57.629 56.400 0.170 0.000 0.814 210 E CB -0.479 29.301 29.700 0.133 0.000 0.752 210 E HN 0.570 nan 8.360 nan 0.000 0.466 211 F N 1.066 121.074 119.950 0.096 0.000 2.128 211 F HA -0.094 4.104 4.527 -0.549 0.000 0.295 211 F C 1.986 177.838 175.800 0.087 0.000 1.100 211 F CA 0.621 58.677 58.000 0.094 0.000 1.260 211 F CB -0.272 38.795 39.000 0.112 0.000 1.009 211 F HN -0.079 nan 8.300 nan 0.000 0.476 212 L N 0.763 121.992 121.223 0.010 0.000 2.079 212 L HA -0.214 3.797 4.340 -0.549 0.000 0.210 212 L C 2.360 179.158 176.870 -0.121 0.000 1.081 212 L CA 1.781 56.500 54.840 -0.202 0.000 0.752 212 L CB -0.917 41.032 42.059 -0.185 0.000 0.896 212 L HN 0.056 nan 8.230 nan 0.000 0.433 213 K N -1.030 119.464 120.400 0.157 0.000 2.097 213 K HA -0.210 3.780 4.320 -0.549 0.000 0.205 213 K C 2.078 178.784 176.600 0.177 0.000 1.050 213 K CA 1.190 57.659 56.287 0.303 0.000 0.938 213 K CB -0.012 32.632 32.500 0.240 0.000 0.718 213 K HN 0.133 nan 8.250 nan 0.000 0.442 214 E N 0.694 120.919 120.200 0.042 0.000 2.072 214 E HA -0.115 3.905 4.350 -0.549 0.000 0.191 214 E C 1.736 178.283 176.600 -0.089 0.000 0.985 214 E CA 0.944 57.340 56.400 -0.007 0.000 0.801 214 E CB -0.045 29.655 29.700 0.000 0.000 0.750 214 E HN -0.026 nan 8.360 nan 0.000 0.452 215 V N 0.595 120.353 119.914 -0.260 0.000 2.407 215 V HA -0.218 3.572 4.120 -0.549 0.000 0.248 215 V C 2.084 178.114 176.094 -0.106 0.000 1.055 215 V CA 1.878 64.010 62.300 -0.279 0.000 1.049 215 V CB -0.708 30.841 31.823 -0.457 0.000 0.662 215 V HN 0.508 nan 8.190 nan 0.000 0.455 216 W N -0.092 121.082 121.300 -0.210 0.000 2.381 216 W HA -0.177 4.153 4.660 -0.550 0.000 0.301 216 W C 2.263 178.756 176.519 -0.045 0.000 1.205 216 W CA 1.581 58.860 57.345 -0.111 0.000 1.285 216 W CB -0.142 29.316 29.460 -0.003 0.000 1.133 216 W HN 0.283 nan 8.180 nan 0.000 0.521 217 L N 1.506 122.801 121.223 0.121 0.000 2.083 217 L HA -0.229 3.782 4.340 -0.549 0.000 0.209 217 L C 2.481 179.312 176.870 -0.065 0.000 1.083 217 L CA 1.887 56.752 54.840 0.042 0.000 0.752 217 L CB -0.921 41.183 42.059 0.075 0.000 0.899 217 L HN -0.096 nan 8.230 nan 0.000 0.433 218 Q N -0.070 119.681 119.800 -0.082 0.000 2.378 218 Q HA -0.152 3.859 4.340 -0.549 0.000 0.205 218 Q C 1.982 177.894 176.000 -0.146 0.000 0.954 218 Q CA 1.190 56.934 55.803 -0.098 0.000 0.901 218 Q CB -0.157 28.534 28.738 -0.077 0.000 0.981 218 Q HN 0.720 nan 8.270 nan 0.000 0.483 219 K N -0.379 119.882 120.400 -0.231 0.000 2.288 219 K HA -0.056 3.934 4.320 -0.549 0.000 0.201 219 K C 0.953 177.399 176.600 -0.257 0.000 1.048 219 K CA 0.324 56.444 56.287 -0.278 0.000 0.956 219 K CB 0.185 32.423 32.500 -0.437 0.000 0.746 219 K HN -0.116 nan 8.250 nan 0.000 0.461 220 Q N 0.000 119.649 119.800 -0.252 0.000 2.315 220 Q HA 0.000 4.011 4.340 -0.549 0.000 0.214 220 Q CA 0.000 55.690 55.803 -0.188 0.000 1.022 220 Q CB 0.000 28.640 28.738 -0.163 0.000 1.108 220 Q HN 0.000 nan 8.270 nan 0.000 0.481