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 2eoa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALHETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL D 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 0.000 176.371 176.300 0.119 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.661 32.600 0.103 0.000 1.302 2 E N 4.613 124.879 120.200 0.110 0.000 2.351 2 E HA 0.409 4.755 4.350 -0.005 0.000 0.266 2 E C -1.791 174.908 176.600 0.165 0.000 1.031 2 E CA 0.167 56.641 56.400 0.124 0.000 0.911 2 E CB 0.639 30.442 29.700 0.172 0.000 0.986 2 E HN 0.569 nan 8.360 nan 0.000 0.446 3 L N 5.141 126.429 121.223 0.109 0.000 2.436 3 L HA 0.420 4.757 4.340 -0.005 0.000 0.268 3 L C -1.254 175.645 176.870 0.049 0.000 0.974 3 L CA -0.975 53.942 54.840 0.128 0.000 0.826 3 L CB 1.376 43.461 42.059 0.044 0.000 1.291 3 L HN 0.612 nan 8.230 nan 0.000 0.406 4 W N 4.214 125.483 121.300 -0.051 0.000 2.429 4 W HA 0.631 5.289 4.660 -0.002 0.000 0.314 4 W C -0.903 175.515 176.519 -0.169 0.000 1.062 4 W CA -0.302 56.983 57.345 -0.100 0.000 1.211 4 W CB 1.353 30.741 29.460 -0.120 0.000 1.305 4 W HN 0.124 nan 8.180 nan 0.000 0.476 5 L N 4.130 125.342 121.223 -0.017 0.000 2.341 5 L HA 0.622 4.959 4.340 -0.005 0.000 0.278 5 L C -0.347 176.457 176.870 -0.110 0.000 1.005 5 L CA -0.854 53.933 54.840 -0.088 0.000 0.818 5 L CB 1.450 43.461 42.059 -0.081 0.000 1.259 5 L HN 0.048 nan 8.230 nan 0.000 0.418 6 V N 3.017 122.811 119.914 -0.201 0.000 2.448 6 V HA 0.484 4.600 4.120 -0.005 0.000 0.295 6 V C 0.089 176.137 176.094 -0.076 0.000 1.025 6 V CA -0.797 61.405 62.300 -0.165 0.000 0.859 6 V CB 1.678 33.286 31.823 -0.359 0.000 0.988 6 V HN 0.679 nan 8.190 nan 0.000 0.431 7 R N 3.340 123.807 120.500 -0.055 0.000 2.265 7 R HA 0.313 4.650 4.340 -0.005 0.000 0.314 7 R C 0.234 176.478 176.300 -0.094 0.000 1.053 7 R CA -0.584 55.451 56.100 -0.108 0.000 0.931 7 R CB 0.467 30.696 30.300 -0.118 0.000 1.024 7 R HN 1.002 nan 8.270 nan 0.000 0.457 8 H N 1.845 120.911 119.070 -0.007 0.000 2.913 8 H HA 0.188 4.741 4.556 -0.006 0.000 0.365 8 H C 0.532 175.884 175.328 0.040 0.000 1.155 8 H CA 0.019 56.076 56.048 0.014 0.000 1.417 8 H CB 0.257 29.978 29.762 -0.069 0.000 1.386 8 H HN 0.724 nan 8.280 nan 0.000 0.614 9 G N 0.557 109.506 108.800 0.248 0.000 2.664 9 G HA2 0.158 4.114 3.960 -0.005 0.000 0.242 9 G HA3 0.158 4.114 3.960 -0.005 0.000 0.242 9 G C -0.465 174.588 174.900 0.254 0.000 1.225 9 G CA -0.312 44.894 45.100 0.177 0.000 0.849 9 G HN 0.986 nan 8.290 nan 0.000 0.581 10 E N -1.027 119.264 120.200 0.151 0.000 2.418 10 E HA 0.389 4.736 4.350 -0.005 0.000 0.261 10 E C 0.395 177.081 176.600 0.142 0.000 1.070 10 E CA -0.080 56.411 56.400 0.153 0.000 0.931 10 E CB 0.534 30.293 29.700 0.099 0.000 0.954 10 E HN 0.499 nan 8.360 nan 0.000 0.439 11 T N -0.629 114.015 114.554 0.149 0.000 2.883 11 T HA 0.289 4.636 4.350 -0.005 0.000 0.284 11 T C 1.074 175.835 174.700 0.102 0.000 1.041 11 T CA -0.970 61.179 62.100 0.082 0.000 1.007 11 T CB 0.579 69.470 68.868 0.038 0.000 1.220 11 T HN 0.491 nan 8.240 nan 0.000 0.552 12 L N -0.954 120.308 121.223 0.066 0.000 2.131 12 L HA 0.008 4.345 4.340 -0.005 0.000 0.210 12 L C 2.088 179.143 176.870 0.309 0.000 1.092 12 L CA 1.194 56.119 54.840 0.142 0.000 0.759 12 L CB -0.382 41.743 42.059 0.111 0.000 0.903 12 L HN 0.664 nan 8.230 nan 0.000 0.435 13 W N 0.189 121.520 121.300 0.051 0.000 2.825 13 W HA -0.084 4.573 4.660 -0.005 0.000 0.243 13 W C 2.260 178.805 176.519 0.044 0.000 1.293 13 W CA 0.448 57.819 57.345 0.044 0.000 1.403 13 W CB -1.129 28.361 29.460 0.051 0.000 1.134 13 W HN 0.287 nan 8.180 nan 0.000 0.666 14 N N 1.240 120.094 118.700 0.258 0.000 2.148 14 N HA -0.158 4.578 4.740 -0.005 0.000 0.186 14 N C 2.062 177.633 175.510 0.102 0.000 1.031 14 N CA 2.069 55.214 53.050 0.159 0.000 0.848 14 N CB -0.267 38.300 38.487 0.134 0.000 1.005 14 N HN 0.200 nan 8.380 nan 0.000 0.427 15 R N 0.242 120.804 120.500 0.103 0.000 2.148 15 R HA 0.045 4.381 4.340 -0.005 0.000 0.227 15 R C 1.353 177.686 176.300 0.055 0.000 1.103 15 R CA 1.302 57.443 56.100 0.067 0.000 0.983 15 R CB -0.419 29.922 30.300 0.067 0.000 0.874 15 R HN 0.329 nan 8.270 nan 0.000 0.451 16 E N 0.525 120.774 120.200 0.081 0.000 2.285 16 E HA 0.029 4.376 4.350 -0.005 0.000 0.194 16 E C 0.509 177.088 176.600 -0.034 0.000 0.997 16 E CA 0.457 56.875 56.400 0.030 0.000 0.845 16 E CB 0.181 29.912 29.700 0.051 0.000 0.782 16 E HN 0.663 nan 8.360 nan 0.000 0.491 17 G N 2.198 110.989 108.800 -0.015 0.000 2.256 17 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.272 17 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.272 17 G C -0.217 174.614 174.900 -0.116 0.000 1.076 17 G CA 0.166 45.237 45.100 -0.048 0.000 0.882 17 G HN 0.093 nan 8.290 nan 0.000 0.497 18 R N -0.851 119.532 120.500 -0.196 0.000 2.532 18 R HA 0.561 4.897 4.340 -0.005 0.000 0.295 18 R C 0.782 176.923 176.300 -0.265 0.000 0.968 18 R CA -1.005 54.838 56.100 -0.429 0.000 0.916 18 R CB 1.232 30.861 30.300 -1.119 0.000 1.124 18 R HN 0.225 nan 8.270 nan 0.000 0.463 19 L N 3.903 124.902 121.223 -0.373 0.000 2.534 19 L HA 0.040 4.376 4.340 -0.005 0.000 0.271 19 L C -0.326 176.496 176.870 -0.080 0.000 1.178 19 L CA -0.025 54.522 54.840 -0.489 0.000 0.907 19 L CB 0.108 41.512 42.059 -1.092 0.000 1.164 19 L HN 0.292 nan 8.230 nan 0.000 0.482 20 L N 4.366 125.742 121.223 0.254 0.000 2.295 20 L HA 0.577 4.914 4.340 -0.005 0.000 0.281 20 L C 0.299 177.533 176.870 0.606 0.000 1.018 20 L CA 0.328 55.499 54.840 0.553 0.000 0.841 20 L CB 1.104 43.481 42.059 0.530 0.000 1.218 20 L HN 0.533 nan 8.230 nan 0.000 0.424 21 G N 3.085 112.262 108.800 0.628 0.000 2.583 21 G HA2 0.039 3.996 3.960 -0.005 0.000 0.214 21 G HA3 0.039 3.996 3.960 -0.005 0.000 0.214 21 G C -0.089 175.073 174.900 0.437 0.000 2.072 21 G CA 0.033 45.412 45.100 0.465 0.000 0.745 21 G HN 0.585 nan 8.290 nan 0.000 0.762 22 W N 2.195 123.557 121.300 0.105 0.000 3.256 22 W HA 0.370 5.027 4.660 -0.005 0.000 0.269 22 W C 0.600 177.124 176.519 0.007 0.000 1.310 22 W CA -0.728 56.606 57.345 -0.018 0.000 1.673 22 W CB -0.949 28.422 29.460 -0.149 0.000 1.115 22 W HN -0.042 nan 8.180 nan 0.000 0.686 23 T N 1.498 116.219 114.554 0.278 0.000 2.829 23 T HA -0.086 4.261 4.350 -0.005 0.000 0.293 23 T C -0.064 174.636 174.700 0.001 0.000 0.970 23 T CA 0.284 62.458 62.100 0.122 0.000 1.168 23 T CB 0.488 69.414 68.868 0.097 0.000 0.911 23 T HN -0.159 nan 8.240 nan 0.000 0.535 24 D N 4.495 124.872 120.400 -0.038 0.000 2.608 24 D HA 0.188 4.825 4.640 -0.005 0.000 0.224 24 D C 0.003 176.221 176.300 -0.137 0.000 1.123 24 D CA -0.116 53.837 54.000 -0.078 0.000 1.030 24 D CB -0.347 40.413 40.800 -0.066 0.000 1.093 24 D HN 0.422 nan 8.370 nan 0.000 0.497 25 L N 2.974 124.080 121.223 -0.194 0.000 2.399 25 L HA 0.465 4.802 4.340 -0.005 0.000 0.266 25 L C -1.693 175.074 176.870 -0.171 0.000 1.114 25 L CA -1.689 53.004 54.840 -0.245 0.000 0.804 25 L CB 1.127 42.951 42.059 -0.391 0.000 1.146 25 L HN 0.208 nan 8.230 nan 0.000 0.451 26 P HA 0.268 nan 4.420 nan 0.000 0.280 26 P C -0.889 176.362 177.300 -0.081 0.000 1.272 26 P CA -0.646 62.393 63.100 -0.102 0.000 0.819 26 P CB 1.199 32.850 31.700 -0.082 0.000 1.122 27 L N 0.598 121.789 121.223 -0.054 0.000 2.436 27 L HA 0.243 4.580 4.340 -0.005 0.000 0.265 27 L C 1.638 178.505 176.870 -0.006 0.000 1.168 27 L CA -0.215 54.617 54.840 -0.014 0.000 0.815 27 L CB 0.358 42.417 42.059 -0.000 0.000 1.109 27 L HN 0.512 nan 8.230 nan 0.000 0.462 28 T N -1.261 113.303 114.554 0.017 0.000 2.810 28 T HA 0.374 4.720 4.350 -0.005 0.000 0.277 28 T C 1.124 175.834 174.700 0.018 0.000 0.973 28 T CA -0.156 61.954 62.100 0.017 0.000 0.949 28 T CB 1.301 70.189 68.868 0.033 0.000 1.075 28 T HN 0.620 nan 8.240 nan 0.000 0.537 29 A N 0.130 122.960 122.820 0.016 0.000 1.877 29 A HA -0.069 4.248 4.320 -0.005 0.000 0.216 29 A C 2.264 179.861 177.584 0.022 0.000 1.186 29 A CA 2.041 54.087 52.037 0.015 0.000 0.620 29 A CB -1.288 17.721 19.000 0.013 0.000 0.822 29 A HN 0.963 nan 8.150 nan 0.000 0.443 30 E N 0.140 120.356 120.200 0.028 0.000 2.110 30 E HA -0.042 4.305 4.350 -0.005 0.000 0.193 30 E C 1.944 178.568 176.600 0.040 0.000 0.988 30 E CA 1.483 57.903 56.400 0.032 0.000 0.804 30 E CB -0.833 28.888 29.700 0.035 0.000 0.745 30 E HN 0.406 nan 8.360 nan 0.000 0.458 31 G N 0.414 109.241 108.800 0.046 0.000 2.422 31 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.218 31 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.218 31 G C 1.407 176.338 174.900 0.051 0.000 1.146 31 G CA 0.860 45.996 45.100 0.060 0.000 0.769 31 G HN 0.366 nan 8.290 nan 0.000 0.547 32 E N 0.511 120.731 120.200 0.034 0.000 2.107 32 E HA 0.030 4.376 4.350 -0.005 0.000 0.191 32 E C 2.929 179.547 176.600 0.030 0.000 0.982 32 E CA 0.578 56.993 56.400 0.025 0.000 0.809 32 E CB -0.141 29.565 29.700 0.011 0.000 0.756 32 E HN 0.410 nan 8.360 nan 0.000 0.459 33 A N 1.544 124.382 122.820 0.030 0.000 1.902 33 A HA -0.265 4.051 4.320 -0.005 0.000 0.217 33 A C 2.078 179.687 177.584 0.041 0.000 1.181 33 A CA 1.440 53.496 52.037 0.031 0.000 0.623 33 A CB -0.443 18.573 19.000 0.028 0.000 0.818 33 A HN 0.181 nan 8.150 nan 0.000 0.443 34 Q N -0.558 119.271 119.800 0.048 0.000 2.084 34 Q HA -0.090 4.247 4.340 -0.005 0.000 0.202 34 Q C 2.419 178.463 176.000 0.073 0.000 0.978 34 Q CA 1.413 57.251 55.803 0.059 0.000 0.844 34 Q CB -0.422 28.353 28.738 0.062 0.000 0.898 34 Q HN 0.671 nan 8.270 nan 0.000 0.426 35 A N 1.446 124.311 122.820 0.075 0.000 1.933 35 A HA -0.185 4.131 4.320 -0.005 0.000 0.218 35 A C 2.027 179.661 177.584 0.083 0.000 1.175 35 A CA 1.194 53.286 52.037 0.091 0.000 0.628 35 A CB -0.366 18.673 19.000 0.065 0.000 0.814 35 A HN 0.197 nan 8.150 nan 0.000 0.444 36 R N -0.715 119.819 120.500 0.057 0.000 2.092 36 R HA -0.050 4.287 4.340 -0.005 0.000 0.231 36 R C 2.209 178.543 176.300 0.056 0.000 1.119 36 R CA 1.241 57.369 56.100 0.047 0.000 0.970 36 R CB -0.293 30.024 30.300 0.029 0.000 0.864 36 R HN 0.472 nan 8.270 nan 0.000 0.440 37 R N 0.610 121.146 120.500 0.059 0.000 2.237 37 R HA -0.019 4.317 4.340 -0.005 0.000 0.219 37 R C 2.078 178.425 176.300 0.079 0.000 1.080 37 R CA 0.705 56.840 56.100 0.059 0.000 0.995 37 R CB -0.129 30.204 30.300 0.054 0.000 0.875 37 R HN 0.235 nan 8.270 nan 0.000 0.462 38 L N 0.605 121.893 121.223 0.107 0.000 2.313 38 L HA -0.024 4.312 4.340 -0.005 0.000 0.214 38 L C 1.119 178.084 176.870 0.159 0.000 1.119 38 L CA 0.505 55.432 54.840 0.145 0.000 0.809 38 L CB -0.198 41.982 42.059 0.201 0.000 0.933 38 L HN 0.029 nan 8.230 nan 0.000 0.449 39 K N 0.765 121.243 120.400 0.130 0.000 2.436 39 K HA 0.130 4.446 4.320 -0.005 0.000 0.282 39 K C 0.973 177.605 176.600 0.054 0.000 1.044 39 K CA 0.868 57.212 56.287 0.096 0.000 1.028 39 K CB 0.233 32.760 32.500 0.045 0.000 0.919 39 K HN 0.234 nan 8.250 nan 0.000 0.474 40 G N 2.487 111.309 108.800 0.036 0.000 2.175 40 G HA2 -0.305 3.651 3.960 -0.005 0.000 0.244 40 G HA3 -0.305 3.651 3.960 -0.005 0.000 0.244 40 G C 0.531 175.442 174.900 0.017 0.000 0.982 40 G CA 0.310 45.415 45.100 0.007 0.000 0.641 40 G HN 0.752 nan 8.290 nan 0.000 0.527 41 A N -0.708 122.139 122.820 0.045 0.000 2.259 41 A HA 0.758 5.075 4.320 -0.005 0.000 0.213 41 A C 0.971 178.542 177.584 -0.023 0.000 1.209 41 A CA 0.523 52.583 52.037 0.038 0.000 0.910 41 A CB 0.300 19.346 19.000 0.077 0.000 0.946 41 A HN 0.556 nan 8.150 nan 0.000 0.497 42 L N 1.739 122.955 121.223 -0.012 0.000 2.360 42 L HA 0.385 4.722 4.340 -0.005 0.000 0.271 42 L C -2.040 174.701 176.870 -0.216 0.000 1.057 42 L CA -2.191 52.541 54.840 -0.181 0.000 0.803 42 L CB 1.127 43.208 42.059 0.036 0.000 1.207 42 L HN 0.134 nan 8.230 nan 0.000 0.445 43 P HA 0.084 nan 4.420 nan 0.000 0.274 43 P C -0.831 176.427 177.300 -0.069 0.000 1.237 43 P CA -0.471 62.417 63.100 -0.353 0.000 0.793 43 P CB 0.873 32.220 31.700 -0.589 0.000 0.977 44 S N 1.498 117.170 115.700 -0.046 0.000 3.036 44 S HA 0.330 4.797 4.470 -0.005 0.000 0.301 44 S C 0.306 174.933 174.600 0.045 0.000 1.205 44 S CA -0.285 57.919 58.200 0.007 0.000 0.999 44 S CB -0.950 62.218 63.200 -0.054 0.000 1.337 44 S HN 0.275 nan 8.310 nan 0.000 0.515 45 L N 2.382 123.683 121.223 0.130 0.000 2.303 45 L HA 0.585 4.922 4.340 -0.005 0.000 0.256 45 L C -2.442 174.513 176.870 0.142 0.000 1.034 45 L CA -2.903 52.000 54.840 0.105 0.000 0.832 45 L CB 1.335 43.442 42.059 0.079 0.000 1.403 45 L HN 0.194 nan 8.230 nan 0.000 0.419 46 P HA 0.172 nan 4.420 nan 0.000 0.267 46 P C -1.285 176.001 177.300 -0.024 0.000 1.200 46 P CA -0.040 63.067 63.100 0.011 0.000 0.772 46 P CB 0.680 32.389 31.700 0.015 0.000 0.855 47 A N 2.552 125.287 122.820 -0.141 0.000 2.350 47 A HA 0.791 5.108 4.320 -0.005 0.000 0.324 47 A C -1.190 176.192 177.584 -0.336 0.000 1.118 47 A CA -0.375 51.619 52.037 -0.070 0.000 0.783 47 A CB 0.602 19.719 19.000 0.194 0.000 1.236 47 A HN 0.381 nan 8.150 nan 0.000 0.457 48 F N 0.359 120.457 119.950 0.246 0.000 2.588 48 F HA 0.773 5.297 4.527 -0.004 0.000 0.314 48 F C 0.502 176.462 175.800 0.265 0.000 1.069 48 F CA -0.286 57.895 58.000 0.300 0.000 0.931 48 F CB 2.654 41.888 39.000 0.390 0.000 1.260 48 F HN 0.587 nan 8.300 nan 0.000 0.465 49 S N 0.527 116.464 115.700 0.395 0.000 2.550 49 S HA 0.500 4.967 4.470 -0.005 0.000 0.270 49 S C -0.913 173.779 174.600 0.153 0.000 1.145 49 S CA -0.642 57.714 58.200 0.260 0.000 0.852 49 S CB 1.566 64.883 63.200 0.195 0.000 1.119 49 S HN 0.798 nan 8.310 nan 0.000 0.465 50 S N 1.200 116.968 115.700 0.113 0.000 2.573 50 S HA 0.106 4.573 4.470 -0.005 0.000 0.277 50 S C 1.019 175.647 174.600 0.045 0.000 1.346 50 S CA 0.499 58.756 58.200 0.094 0.000 1.034 50 S CB 0.224 63.590 63.200 0.276 0.000 0.879 50 S HN 0.786 nan 8.310 nan 0.000 0.528 51 D N 3.283 123.671 120.400 -0.020 0.000 2.355 51 D HA -0.013 4.623 4.640 -0.005 0.000 0.218 51 D C 0.557 176.816 176.300 -0.069 0.000 1.004 51 D CA 0.097 54.060 54.000 -0.061 0.000 0.880 51 D CB -0.350 40.384 40.800 -0.109 0.000 0.911 51 D HN 0.456 nan 8.370 nan 0.000 0.528 52 L N 1.007 122.208 121.223 -0.038 0.000 2.453 52 L HA 0.005 4.342 4.340 -0.005 0.000 0.272 52 L C 1.816 178.656 176.870 -0.050 0.000 1.182 52 L CA -0.735 54.080 54.840 -0.042 0.000 0.858 52 L CB 0.893 42.968 42.059 0.027 0.000 1.120 52 L HN -0.080 nan 8.230 nan 0.000 0.474 53 L N 4.241 125.418 121.223 -0.076 0.000 1.991 53 L HA -0.294 4.043 4.340 -0.005 0.000 0.221 53 L C 2.884 179.689 176.870 -0.109 0.000 1.079 53 L CA 2.254 57.042 54.840 -0.087 0.000 0.778 53 L CB -0.545 41.461 42.059 -0.088 0.000 0.893 53 L HN 0.785 nan 8.230 nan 0.000 0.437 54 R N -0.521 119.885 120.500 -0.156 0.000 2.105 54 R HA -0.150 4.187 4.340 -0.005 0.000 0.239 54 R C 2.005 178.187 176.300 -0.197 0.000 1.135 54 R CA 1.569 57.532 56.100 -0.229 0.000 0.967 54 R CB -1.105 28.919 30.300 -0.461 0.000 0.861 54 R HN 0.468 nan 8.270 nan 0.000 0.442 55 A N 1.718 124.427 122.820 -0.186 0.000 1.855 55 A HA -0.019 4.298 4.320 -0.005 0.000 0.213 55 A C 2.277 179.817 177.584 -0.072 0.000 1.195 55 A CA 0.881 52.863 52.037 -0.092 0.000 0.610 55 A CB -0.343 18.591 19.000 -0.108 0.000 0.837 55 A HN 0.299 nan 8.150 nan 0.000 0.444 56 R N -0.891 119.560 120.500 -0.081 0.000 2.083 56 R HA -0.181 4.156 4.340 -0.005 0.000 0.237 56 R C 2.432 178.646 176.300 -0.144 0.000 1.137 56 R CA 1.784 57.820 56.100 -0.107 0.000 0.951 56 R CB -0.307 29.945 30.300 -0.081 0.000 0.851 56 R HN 0.431 nan 8.270 nan 0.000 0.434 57 R N 0.592 121.025 120.500 -0.112 0.000 2.096 57 R HA -0.064 4.272 4.340 -0.005 0.000 0.235 57 R C 1.923 178.157 176.300 -0.110 0.000 1.127 57 R CA 1.952 57.993 56.100 -0.099 0.000 0.968 57 R CB -0.684 29.572 30.300 -0.072 0.000 0.861 57 R HN 0.099 nan 8.270 nan 0.000 0.440 58 T N 0.232 114.724 114.554 -0.103 0.000 2.737 58 T HA -0.068 4.278 4.350 -0.005 0.000 0.265 58 T C 1.761 176.283 174.700 -0.296 0.000 1.038 58 T CA 1.462 63.520 62.100 -0.070 0.000 1.144 58 T CB -0.494 68.426 68.868 0.086 0.000 0.866 58 T HN 0.427 nan 8.240 nan 0.000 0.434 59 A N 1.421 123.835 122.820 -0.676 0.000 1.883 59 A HA -0.186 4.131 4.320 -0.005 0.000 0.217 59 A C 2.216 179.501 177.584 -0.499 0.000 1.186 59 A CA 2.082 53.303 52.037 -1.360 0.000 0.624 59 A CB -0.717 17.588 19.000 -1.158 0.000 0.822 59 A HN 0.629 nan 8.150 nan 0.000 0.444 60 E N -0.158 119.876 120.200 -0.277 0.000 2.038 60 E HA -0.190 4.157 4.350 -0.005 0.000 0.195 60 E C 1.890 178.440 176.600 -0.082 0.000 1.000 60 E CA 1.374 57.694 56.400 -0.134 0.000 0.803 60 E CB -0.249 29.387 29.700 -0.106 0.000 0.750 60 E HN 0.614 nan 8.360 nan 0.000 0.448 61 L N 0.191 121.371 121.223 -0.072 0.000 2.275 61 L HA -0.085 4.251 4.340 -0.005 0.000 0.215 61 L C 2.307 179.187 176.870 0.017 0.000 1.119 61 L CA 0.696 55.521 54.840 -0.025 0.000 0.790 61 L CB -0.203 41.849 42.059 -0.012 0.000 0.919 61 L HN 0.200 nan 8.230 nan 0.000 0.443 62 A N -0.520 122.328 122.820 0.047 0.000 2.251 62 A HA 0.329 4.646 4.320 -0.005 0.000 0.209 62 A C 1.654 179.363 177.584 0.209 0.000 1.187 62 A CA 0.687 52.846 52.037 0.203 0.000 0.823 62 A CB -0.229 18.994 19.000 0.372 0.000 0.846 62 A HN 0.477 nan 8.150 nan 0.000 0.486 63 G N -2.052 106.777 108.800 0.048 0.000 2.130 63 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.216 63 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.216 63 G C -0.183 174.524 174.900 -0.323 0.000 0.999 63 G CA 0.107 45.121 45.100 -0.143 0.000 0.686 63 G HN 0.306 nan 8.290 nan 0.000 0.515 64 F N 0.282 120.165 119.950 -0.112 0.000 2.556 64 F HA 0.745 5.271 4.527 -0.002 0.000 0.327 64 F C 0.736 176.459 175.800 -0.128 0.000 1.059 64 F CA -0.939 57.005 58.000 -0.094 0.000 0.953 64 F CB 2.428 41.402 39.000 -0.043 0.000 1.227 64 F HN -0.057 nan 8.300 nan 0.000 0.478 65 S N 2.472 118.233 115.700 0.101 0.000 2.060 65 S HA 0.302 4.769 4.470 -0.005 0.000 0.156 65 S C -2.557 172.055 174.600 0.020 0.000 1.690 65 S CA -0.944 57.265 58.200 0.015 0.000 1.238 65 S CB 0.018 63.206 63.200 -0.019 0.000 1.150 65 S HN 0.315 nan 8.310 nan 0.000 0.437 66 P HA 0.276 nan 4.420 nan 0.000 0.274 66 P C -0.495 176.797 177.300 -0.013 0.000 1.237 66 P CA -0.644 62.459 63.100 0.005 0.000 0.793 66 P CB 0.889 32.635 31.700 0.078 0.000 0.977 67 R N 1.803 122.289 120.500 -0.022 0.000 2.308 67 R HA 0.368 4.705 4.340 -0.005 0.000 0.305 67 R C -0.164 176.205 176.300 0.116 0.000 1.053 67 R CA -0.590 55.529 56.100 0.032 0.000 0.957 67 R CB 0.138 30.508 30.300 0.117 0.000 1.022 67 R HN 0.457 nan 8.270 nan 0.000 0.461 68 L N 5.032 126.227 121.223 -0.046 0.000 2.349 68 L HA 0.285 4.621 4.340 -0.005 0.000 0.275 68 L C -0.894 175.842 176.870 -0.224 0.000 1.115 68 L CA -0.273 54.536 54.840 -0.052 0.000 0.820 68 L CB 0.509 42.518 42.059 -0.084 0.000 1.135 68 L HN 0.631 nan 8.230 nan 0.000 0.445 69 Y N 2.881 123.196 120.300 0.026 0.000 2.332 69 Y HA 0.270 4.816 4.550 -0.006 0.000 0.325 69 Y C -1.880 173.927 175.900 -0.155 0.000 1.054 69 Y CA -1.547 56.527 58.100 -0.044 0.000 1.119 69 Y CB 1.852 40.266 38.460 -0.076 0.000 1.168 69 Y HN 0.388 nan 8.280 nan 0.000 0.439 70 P HA -0.102 nan 4.420 nan 0.000 0.222 70 P C 0.693 177.921 177.300 -0.121 0.000 1.147 70 P CA 1.257 64.277 63.100 -0.134 0.000 0.790 70 P CB 0.457 32.052 31.700 -0.175 0.000 0.780 71 E N -0.786 119.358 120.200 -0.092 0.000 2.333 71 E HA -0.094 4.253 4.350 -0.005 0.000 0.198 71 E C 1.367 177.792 176.600 -0.293 0.000 1.007 71 E CA 0.730 57.036 56.400 -0.157 0.000 0.845 71 E CB -0.735 28.879 29.700 -0.143 0.000 0.766 71 E HN 0.290 nan 8.360 nan 0.000 0.507 72 L N 0.425 121.442 121.223 -0.343 0.000 2.611 72 L HA 0.136 4.473 4.340 -0.005 0.000 0.229 72 L C 0.606 177.514 176.870 0.065 0.000 1.137 72 L CA -0.179 54.516 54.840 -0.242 0.000 0.901 72 L CB 0.121 42.013 42.059 -0.278 0.000 1.098 72 L HN -0.038 nan 8.230 nan 0.000 0.456 73 R N 0.615 121.137 120.500 0.037 0.000 2.738 73 R HA 0.071 4.408 4.340 -0.005 0.000 0.268 73 R C 0.379 176.755 176.300 0.127 0.000 1.062 73 R CA -0.370 55.739 56.100 0.016 0.000 1.158 73 R CB 0.577 30.757 30.300 -0.199 0.000 1.046 73 R HN -0.064 nan 8.270 nan 0.000 0.493 74 E N 1.469 121.508 120.200 -0.268 0.000 2.410 74 E HA 0.003 4.349 4.350 -0.005 0.000 0.255 74 E C -0.289 176.289 176.600 -0.037 0.000 1.194 74 E CA -0.161 56.176 56.400 -0.104 0.000 0.955 74 E CB 0.460 30.001 29.700 -0.264 0.000 0.988 74 E HN 0.431 nan 8.360 nan 0.000 0.461 75 I N 2.274 122.429 120.570 -0.691 0.000 2.813 75 I HA -0.039 4.128 4.170 -0.005 0.000 0.287 75 I C -0.129 175.523 176.117 -0.775 0.000 1.196 75 I CA -0.101 60.606 61.300 -0.989 0.000 1.421 75 I CB 0.356 37.395 38.000 -1.603 0.000 1.365 75 I HN 0.595 nan 8.210 nan 0.000 0.591 76 H N 7.453 125.970 119.070 -0.922 0.000 2.934 76 H HA 0.174 4.727 4.556 -0.005 0.000 0.273 76 H C -0.140 174.739 175.328 -0.749 0.000 1.121 76 H CA -0.362 54.930 56.048 -1.261 0.000 1.451 76 H CB 0.302 28.960 29.762 -1.839 0.000 1.469 76 H HN 0.490 nan 8.280 nan 0.000 0.476 77 F N 3.485 123.233 119.950 -0.336 0.000 2.802 77 F HA 0.103 4.626 4.527 -0.006 0.000 0.300 77 F C 2.106 177.618 175.800 -0.480 0.000 1.168 77 F CA 0.853 58.683 58.000 -0.284 0.000 1.433 77 F CB -0.420 38.522 39.000 -0.097 0.000 1.115 77 F HN 0.893 nan 8.300 nan 0.000 0.582 78 G N 1.096 109.455 108.800 -0.735 0.000 2.611 78 G HA2 -0.396 3.561 3.960 -0.005 0.000 0.301 78 G HA3 -0.396 3.561 3.960 -0.005 0.000 0.301 78 G C 1.426 176.184 174.900 -0.237 0.000 1.233 78 G CA 0.629 45.344 45.100 -0.642 0.000 0.993 78 G HN 0.550 nan 8.290 nan 0.000 0.553 79 A N -0.614 122.085 122.820 -0.203 0.000 2.125 79 A HA 0.304 4.620 4.320 -0.005 0.000 0.219 79 A C 2.449 179.958 177.584 -0.125 0.000 1.156 79 A CA 1.981 53.944 52.037 -0.124 0.000 0.671 79 A CB -0.312 18.619 19.000 -0.115 0.000 0.794 79 A HN 0.854 nan 8.150 nan 0.000 0.459 80 L N -0.074 121.051 121.223 -0.164 0.000 2.599 80 L HA 0.039 4.375 4.340 -0.005 0.000 0.230 80 L C 0.183 176.971 176.870 -0.137 0.000 1.141 80 L CA -0.226 54.504 54.840 -0.182 0.000 0.877 80 L CB -0.272 41.643 42.059 -0.240 0.000 1.009 80 L HN 0.260 nan 8.230 nan 0.000 0.447 81 E N 1.128 121.325 120.200 -0.005 0.000 2.480 81 E HA 0.024 4.370 4.350 -0.005 0.000 0.258 81 E C 1.170 177.773 176.600 0.006 0.000 0.984 81 E CA 1.015 57.477 56.400 0.104 0.000 0.930 81 E CB 0.679 30.514 29.700 0.224 0.000 0.936 81 E HN 0.373 nan 8.360 nan 0.000 0.466 82 G N 2.432 111.160 108.800 -0.120 0.000 2.179 82 G HA2 -0.330 3.626 3.960 -0.005 0.000 0.260 82 G HA3 -0.330 3.626 3.960 -0.005 0.000 0.260 82 G C 0.518 175.072 174.900 -0.576 0.000 0.977 82 G CA 0.247 44.968 45.100 -0.632 0.000 0.641 82 G HN 0.807 nan 8.290 nan 0.000 0.533 83 A N 0.291 122.884 122.820 -0.379 0.000 2.462 83 A HA 0.636 4.953 4.320 -0.005 0.000 0.243 83 A C 0.776 178.163 177.584 -0.328 0.000 1.076 83 A CA -0.064 51.788 52.037 -0.308 0.000 0.773 83 A CB 0.306 19.154 19.000 -0.253 0.000 1.010 83 A HN 0.889 nan 8.150 nan 0.000 0.493 84 L N 3.118 124.190 121.223 -0.251 0.000 2.410 84 L HA 0.033 4.370 4.340 -0.005 0.000 0.273 84 L C 1.940 178.735 176.870 -0.125 0.000 1.144 84 L CA -0.277 54.449 54.840 -0.190 0.000 0.863 84 L CB 0.379 42.357 42.059 -0.135 0.000 1.140 84 L HN 0.995 nan 8.230 nan 0.000 0.463 85 H N 3.508 122.469 119.070 -0.183 0.000 2.352 85 H HA -0.219 4.334 4.556 -0.005 0.000 0.299 85 H C 1.810 177.087 175.328 -0.085 0.000 1.097 85 H CA 2.349 58.312 56.048 -0.141 0.000 1.311 85 H CB 0.374 30.060 29.762 -0.126 0.000 1.377 85 H HN 0.816 nan 8.280 nan 0.000 0.504 86 E N 0.147 120.418 120.200 0.117 0.000 2.130 86 E HA -0.162 4.184 4.350 -0.005 0.000 0.196 86 E C 1.416 178.021 176.600 0.008 0.000 0.998 86 E CA 2.087 58.532 56.400 0.075 0.000 0.806 86 E CB -0.062 29.654 29.700 0.027 0.000 0.738 86 E HN 0.578 nan 8.360 nan 0.000 0.459 87 T N -1.272 113.262 114.554 -0.033 0.000 3.163 87 T HA 0.274 4.621 4.350 -0.005 0.000 0.252 87 T C 0.827 175.502 174.700 -0.042 0.000 1.056 87 T CA -0.400 61.677 62.100 -0.037 0.000 0.947 87 T CB -0.201 68.641 68.868 -0.043 0.000 1.016 87 T HN -0.011 nan 8.240 nan 0.000 0.554 88 L N 2.258 123.437 121.223 -0.073 0.000 2.456 88 L HA 0.242 4.579 4.340 -0.005 0.000 0.272 88 L C 0.313 177.198 176.870 0.026 0.000 1.189 88 L CA -0.533 54.286 54.840 -0.034 0.000 0.846 88 L CB 0.296 42.280 42.059 -0.125 0.000 1.111 88 L HN 0.236 nan 8.230 nan 0.000 0.475 89 D N 3.682 124.145 120.400 0.105 0.000 2.449 89 D HA 0.002 4.638 4.640 -0.005 0.000 0.236 89 D C -1.403 174.896 176.300 -0.002 0.000 1.149 89 D CA -1.012 53.007 54.000 0.033 0.000 0.878 89 D CB 0.861 41.657 40.800 -0.008 0.000 1.198 89 D HN 0.297 nan 8.370 nan 0.000 0.446 90 P HA -0.232 nan 4.420 nan 0.000 0.218 90 P C 1.392 178.669 177.300 -0.039 0.000 1.154 90 P CA 1.847 64.932 63.100 -0.026 0.000 0.872 90 P CB 0.105 31.788 31.700 -0.028 0.000 0.790 91 R N -1.798 118.631 120.500 -0.118 0.000 2.091 91 R HA -0.199 4.138 4.340 -0.005 0.000 0.238 91 R C 1.882 178.141 176.300 -0.068 0.000 1.136 91 R CA 1.743 57.748 56.100 -0.157 0.000 0.959 91 R CB -1.718 28.388 30.300 -0.323 0.000 0.856 91 R HN 0.197 nan 8.270 nan 0.000 0.437 92 Y N 1.242 121.580 120.300 0.064 0.000 2.286 92 Y HA 0.079 4.626 4.550 -0.005 0.000 0.293 92 Y C 2.347 178.251 175.900 0.006 0.000 1.124 92 Y CA 0.482 58.657 58.100 0.126 0.000 1.178 92 Y CB -0.226 38.310 38.460 0.127 0.000 1.010 92 Y HN -0.011 nan 8.280 nan 0.000 0.536 93 K N 0.330 120.781 120.400 0.086 0.000 2.002 93 K HA -0.250 4.067 4.320 -0.005 0.000 0.209 93 K C 2.107 178.732 176.600 0.042 0.000 1.048 93 K CA 1.777 58.051 56.287 -0.022 0.000 0.930 93 K CB -0.206 32.282 32.500 -0.020 0.000 0.714 93 K HN 0.378 nan 8.250 nan 0.000 0.438 94 E N 0.345 120.577 120.200 0.054 0.000 2.110 94 E HA -0.177 4.170 4.350 -0.005 0.000 0.193 94 E C 1.857 178.505 176.600 0.081 0.000 0.988 94 E CA 0.966 57.404 56.400 0.062 0.000 0.804 94 E CB -0.011 29.716 29.700 0.045 0.000 0.745 94 E HN 0.306 nan 8.360 nan 0.000 0.458 95 A N 0.932 123.815 122.820 0.105 0.000 1.902 95 A HA -0.155 4.162 4.320 -0.005 0.000 0.217 95 A C 2.165 179.768 177.584 0.033 0.000 1.181 95 A CA 1.158 53.270 52.037 0.126 0.000 0.623 95 A CB -0.559 18.619 19.000 0.298 0.000 0.818 95 A HN 0.306 nan 8.150 nan 0.000 0.443 96 L N -1.283 119.914 121.223 -0.043 0.000 2.131 96 L HA -0.083 4.254 4.340 -0.005 0.000 0.206 96 L C 2.510 179.458 176.870 0.130 0.000 1.087 96 L CA 0.758 55.555 54.840 -0.072 0.000 0.767 96 L CB -0.445 41.529 42.059 -0.142 0.000 0.917 96 L HN 0.446 nan 8.230 nan 0.000 0.441 97 L N 0.240 121.535 121.223 0.120 0.000 2.017 97 L HA -0.164 4.172 4.340 -0.005 0.000 0.208 97 L C 2.453 179.407 176.870 0.140 0.000 1.073 97 L CA 1.825 56.741 54.840 0.127 0.000 0.745 97 L CB -0.390 41.730 42.059 0.101 0.000 0.894 97 L HN 0.084 nan 8.230 nan 0.000 0.432 98 R N -1.655 118.929 120.500 0.139 0.000 2.310 98 R HA 0.008 4.345 4.340 -0.005 0.000 0.202 98 R C -0.024 176.426 176.300 0.249 0.000 0.933 98 R CA 0.104 56.295 56.100 0.153 0.000 1.054 98 R CB -0.184 30.183 30.300 0.112 0.000 0.985 98 R HN 0.211 nan 8.270 nan 0.000 0.489 99 F N 2.381 122.354 119.950 0.038 0.000 2.866 99 F HA -0.327 4.197 4.527 -0.005 0.000 0.254 99 F C -0.323 175.523 175.800 0.076 0.000 1.009 99 F CA 1.104 59.133 58.000 0.047 0.000 0.907 99 F CB -0.984 38.057 39.000 0.069 0.000 0.859 99 F HN 0.271 nan 8.300 nan 0.000 0.842 100 Q N 0.181 120.003 119.800 0.037 0.000 2.527 100 Q HA 0.552 4.889 4.340 -0.005 0.000 0.280 100 Q C 0.284 176.320 176.000 0.061 0.000 0.977 100 Q CA -0.795 55.033 55.803 0.042 0.000 0.837 100 Q CB 1.542 30.338 28.738 0.097 0.000 1.454 100 Q HN 1.123 nan 8.270 nan 0.000 0.387 101 G N 1.336 110.166 108.800 0.050 0.000 2.393 101 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.299 101 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.299 101 G C -0.948 174.011 174.900 0.098 0.000 0.990 101 G CA 0.597 45.762 45.100 0.108 0.000 1.118 101 G HN 0.562 nan 8.290 nan 0.000 0.513 102 F N 1.531 121.293 119.950 -0.314 0.000 2.361 102 F HA 0.639 5.162 4.527 -0.005 0.000 0.364 102 F C 0.145 175.675 175.800 -0.450 0.000 1.117 102 F CA -1.938 55.932 58.000 -0.217 0.000 1.071 102 F CB 1.025 39.911 39.000 -0.191 0.000 1.188 102 F HN 0.220 nan 8.300 nan 0.000 0.464 103 H N 5.927 124.784 119.070 -0.355 0.000 2.423 103 H HA 0.300 4.852 4.556 -0.005 0.000 0.237 103 H C -2.473 172.595 175.328 -0.434 0.000 1.391 103 H CA -1.784 54.046 56.048 -0.364 0.000 1.453 103 H CB 0.174 29.849 29.762 -0.146 0.000 1.484 103 H HN 0.383 nan 8.280 nan 0.000 0.505 104 P HA 0.127 nan 4.420 nan 0.000 0.276 104 P C -2.677 174.415 177.300 -0.347 0.000 1.235 104 P CA -1.505 61.220 63.100 -0.625 0.000 0.772 104 P CB 1.185 32.403 31.700 -0.803 0.000 0.871 105 P HA 0.065 nan 4.420 nan 0.000 0.264 105 P C 1.113 178.292 177.300 -0.202 0.000 1.193 105 P CA 1.137 64.147 63.100 -0.150 0.000 0.763 105 P CB -0.050 31.599 31.700 -0.085 0.000 0.810 106 G N 1.963 110.658 108.800 -0.174 0.000 2.155 106 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.257 106 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.257 106 G C 0.536 175.219 174.900 -0.361 0.000 0.983 106 G CA 0.042 45.031 45.100 -0.185 0.000 0.676 106 G HN 0.899 nan 8.290 nan 0.000 0.528 107 G N -1.268 107.259 108.800 -0.456 0.000 3.251 107 G HA2 0.664 4.621 3.960 -0.005 0.000 0.248 107 G HA3 0.664 4.621 3.960 -0.005 0.000 0.248 107 G C -0.728 173.909 174.900 -0.438 0.000 1.320 107 G CA -0.473 44.187 45.100 -0.734 0.000 0.982 107 G HN 0.309 nan 8.290 nan 0.000 0.575 108 E N 0.175 120.109 120.200 -0.444 0.000 2.231 108 E HA 0.420 4.767 4.350 -0.005 0.000 0.277 108 E C 0.109 176.548 176.600 -0.267 0.000 0.999 108 E CA -0.341 55.904 56.400 -0.257 0.000 0.827 108 E CB 1.586 31.171 29.700 -0.192 0.000 1.101 108 E HN 0.510 nan 8.360 nan 0.000 0.393 109 S N 2.205 117.797 115.700 -0.179 0.000 2.603 109 S HA 0.071 4.538 4.470 -0.005 0.000 0.268 109 S C 0.920 175.444 174.600 -0.127 0.000 1.317 109 S CA -0.670 57.383 58.200 -0.246 0.000 1.012 109 S CB 0.993 64.083 63.200 -0.184 0.000 0.926 109 S HN 0.525 nan 8.310 nan 0.000 0.539 110 L N 2.127 123.274 121.223 -0.126 0.000 2.083 110 L HA -0.028 4.308 4.340 -0.005 0.000 0.209 110 L C 2.526 179.382 176.870 -0.023 0.000 1.083 110 L CA 1.846 56.640 54.840 -0.075 0.000 0.752 110 L CB -1.147 40.781 42.059 -0.219 0.000 0.899 110 L HN 0.875 nan 8.230 nan 0.000 0.433 111 S N -0.536 115.137 115.700 -0.045 0.000 2.382 111 S HA -0.136 4.331 4.470 -0.005 0.000 0.228 111 S C 2.079 176.695 174.600 0.027 0.000 1.027 111 S CA 1.050 59.258 58.200 0.013 0.000 0.991 111 S CB -0.477 62.744 63.200 0.035 0.000 0.823 111 S HN 0.642 nan 8.310 nan 0.000 0.469 112 A N 0.922 123.759 122.820 0.028 0.000 1.898 112 A HA -0.014 4.303 4.320 -0.005 0.000 0.216 112 A C 1.872 179.492 177.584 0.061 0.000 1.181 112 A CA 1.184 53.247 52.037 0.044 0.000 0.620 112 A CB -0.776 18.247 19.000 0.039 0.000 0.819 112 A HN 0.486 nan 8.150 nan 0.000 0.442 113 F N 0.870 120.759 119.950 -0.102 0.000 2.075 113 F HA -0.206 4.318 4.527 -0.005 0.000 0.297 113 F C 2.402 178.085 175.800 -0.197 0.000 1.113 113 F CA 2.238 60.163 58.000 -0.125 0.000 1.218 113 F CB -0.726 38.181 39.000 -0.155 0.000 0.984 113 F HN 0.321 nan 8.300 nan 0.000 0.472 114 Q N -0.083 119.509 119.800 -0.347 0.000 2.061 114 Q HA -0.275 4.062 4.340 -0.005 0.000 0.204 114 Q C 2.294 177.952 176.000 -0.570 0.000 0.984 114 Q CA 2.058 57.444 55.803 -0.696 0.000 0.846 114 Q CB -0.446 28.158 28.738 -0.223 0.000 0.902 114 Q HN 0.643 nan 8.270 nan 0.000 0.421 115 E N 0.890 120.998 120.200 -0.154 0.000 2.085 115 E HA -0.279 4.068 4.350 -0.005 0.000 0.194 115 E C 2.066 178.638 176.600 -0.048 0.000 0.994 115 E CA 1.261 57.659 56.400 -0.002 0.000 0.801 115 E CB -0.011 29.716 29.700 0.046 0.000 0.743 115 E HN 0.187 nan 8.360 nan 0.000 0.453 116 R N 0.100 120.538 120.500 -0.104 0.000 2.070 116 R HA -0.144 4.193 4.340 -0.005 0.000 0.233 116 R C 2.259 178.480 176.300 -0.131 0.000 1.137 116 R CA 1.809 57.868 56.100 -0.068 0.000 0.945 116 R CB -0.391 29.895 30.300 -0.022 0.000 0.845 116 R HN 0.121 nan 8.270 nan 0.000 0.430 117 V N 0.704 120.389 119.914 -0.383 0.000 2.295 117 V HA -0.219 3.898 4.120 -0.005 0.000 0.246 117 V C 2.160 178.152 176.094 -0.169 0.000 1.049 117 V CA 1.804 63.854 62.300 -0.416 0.000 1.024 117 V CB -0.623 30.695 31.823 -0.841 0.000 0.648 117 V HN 0.256 nan 8.190 nan 0.000 0.447 118 F N 0.299 120.202 119.950 -0.077 0.000 2.234 118 F HA -0.037 4.487 4.527 -0.006 0.000 0.299 118 F C 2.477 178.306 175.800 0.047 0.000 1.087 118 F CA 1.267 59.281 58.000 0.022 0.000 1.340 118 F CB -0.890 38.191 39.000 0.136 0.000 1.031 118 F HN 0.048 nan 8.300 nan 0.000 0.500 119 R N -0.365 120.249 120.500 0.189 0.000 2.075 119 R HA -0.190 4.146 4.340 -0.005 0.000 0.232 119 R C 2.320 178.650 176.300 0.051 0.000 1.126 119 R CA 1.287 57.456 56.100 0.114 0.000 0.963 119 R CB -0.677 29.675 30.300 0.086 0.000 0.858 119 R HN 0.258 nan 8.270 nan 0.000 0.435 120 F N 1.332 121.225 119.950 -0.095 0.000 2.134 120 F HA -0.137 4.386 4.527 -0.006 0.000 0.299 120 F C 1.766 177.435 175.800 -0.219 0.000 1.097 120 F CA 1.431 59.313 58.000 -0.196 0.000 1.264 120 F CB -0.183 38.674 39.000 -0.237 0.000 1.001 120 F HN -0.028 nan 8.300 nan 0.000 0.479 121 L N 0.101 121.243 121.223 -0.136 0.000 2.083 121 L HA -0.203 4.133 4.340 -0.005 0.000 0.209 121 L C 2.506 179.283 176.870 -0.155 0.000 1.083 121 L CA 1.828 56.503 54.840 -0.275 0.000 0.752 121 L CB -0.932 40.853 42.059 -0.457 0.000 0.899 121 L HN 0.278 nan 8.230 nan 0.000 0.433 122 E N 0.687 120.885 120.200 -0.004 0.000 2.153 122 E HA -0.183 4.164 4.350 -0.005 0.000 0.194 122 E C 2.099 178.643 176.600 -0.093 0.000 0.988 122 E CA 1.142 57.565 56.400 0.039 0.000 0.811 122 E CB -0.062 29.681 29.700 0.073 0.000 0.746 122 E HN 0.470 nan 8.360 nan 0.000 0.466 123 G N 1.083 109.746 108.800 -0.229 0.000 2.534 123 G HA2 -0.054 3.902 3.960 -0.005 0.000 0.217 123 G HA3 -0.054 3.902 3.960 -0.005 0.000 0.217 123 G C 0.784 175.476 174.900 -0.346 0.000 1.128 123 G CA -0.163 44.767 45.100 -0.284 0.000 0.784 123 G HN 0.112 nan 8.290 nan 0.000 0.542 124 L N 0.931 121.895 121.223 -0.432 0.000 2.513 124 L HA 0.135 4.471 4.340 -0.005 0.000 0.272 124 L C 1.327 178.105 176.870 -0.153 0.000 1.187 124 L CA -0.483 54.133 54.840 -0.372 0.000 0.895 124 L CB 0.912 42.744 42.059 -0.378 0.000 1.147 124 L HN -0.036 nan 8.230 nan 0.000 0.483 125 K N 2.577 122.923 120.400 -0.091 0.000 2.356 125 K HA 0.330 4.647 4.320 -0.005 0.000 0.195 125 K C 0.280 176.890 176.600 0.017 0.000 1.037 125 K CA 0.342 56.615 56.287 -0.023 0.000 1.014 125 K CB 0.529 33.028 32.500 -0.002 0.000 0.815 125 K HN 0.690 nan 8.250 nan 0.000 0.507 126 A N 1.054 123.897 122.820 0.040 0.000 2.599 126 A HA 0.565 4.882 4.320 -0.005 0.000 0.290 126 A C -2.874 174.770 177.584 0.101 0.000 1.101 126 A CA -1.325 50.754 52.037 0.070 0.000 0.674 126 A CB 0.711 19.758 19.000 0.078 0.000 1.277 126 A HN -0.180 nan 8.150 nan 0.000 0.419 127 P HA 0.380 nan 4.420 nan 0.000 0.264 127 P C -0.293 177.113 177.300 0.177 0.000 1.179 127 P CA 1.028 64.217 63.100 0.149 0.000 0.763 127 P CB 0.660 32.449 31.700 0.149 0.000 0.806 128 A N 2.081 125.026 122.820 0.209 0.000 2.601 128 A HA 0.576 4.893 4.320 -0.005 0.000 0.291 128 A C -1.422 176.282 177.584 0.200 0.000 1.075 128 A CA -0.518 51.661 52.037 0.237 0.000 0.671 128 A CB 0.996 20.245 19.000 0.416 0.000 1.277 128 A HN 0.252 nan 8.150 nan 0.000 0.417 129 V N 1.162 121.139 119.914 0.105 0.000 2.435 129 V HA 0.510 4.627 4.120 -0.005 0.000 0.290 129 V C -0.556 175.491 176.094 -0.078 0.000 1.030 129 V CA -0.249 61.998 62.300 -0.088 0.000 0.881 129 V CB 1.108 32.679 31.823 -0.420 0.000 0.983 129 V HN 0.626 nan 8.190 nan 0.000 0.445 130 L N 5.194 126.332 121.223 -0.142 0.000 2.316 130 L HA 0.548 4.884 4.340 -0.005 0.000 0.280 130 L C -0.970 175.745 176.870 -0.259 0.000 1.006 130 L CA -0.270 54.548 54.840 -0.037 0.000 0.836 130 L CB 1.198 43.295 42.059 0.064 0.000 1.221 130 L HN 0.442 nan 8.230 nan 0.000 0.418 131 F N 2.053 122.002 119.950 -0.001 0.000 2.413 131 F HA 0.458 4.981 4.527 -0.007 0.000 0.359 131 F C 0.840 176.616 175.800 -0.040 0.000 1.122 131 F CA 0.221 58.196 58.000 -0.042 0.000 1.160 131 F CB 1.474 40.437 39.000 -0.062 0.000 1.146 131 F HN 0.481 nan 8.300 nan 0.000 0.514 132 T N 2.032 116.605 114.554 0.032 0.000 2.565 132 T HA 0.430 4.777 4.350 -0.005 0.000 0.253 132 T C -0.981 173.619 174.700 -0.166 0.000 0.868 132 T CA -0.469 61.624 62.100 -0.012 0.000 1.213 132 T CB 0.698 69.608 68.868 0.070 0.000 1.518 132 T HN 0.501 nan 8.240 nan 0.000 0.474 133 H N -1.190 117.985 119.070 0.176 0.000 2.771 133 H HA 0.400 4.953 4.556 -0.005 0.000 0.367 133 H C 1.291 176.670 175.328 0.085 0.000 1.172 133 H CA -0.209 55.943 56.048 0.174 0.000 1.186 133 H CB 1.534 31.465 29.762 0.282 0.000 1.790 133 H HN 0.823 nan 8.280 nan 0.000 0.556 134 G N 0.348 109.239 108.800 0.152 0.000 2.469 134 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.219 134 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.219 134 G C 1.586 176.587 174.900 0.169 0.000 1.150 134 G CA 0.947 46.107 45.100 0.101 0.000 0.763 134 G HN 0.668 nan 8.290 nan 0.000 0.561 135 G N 0.029 108.984 108.800 0.258 0.000 2.422 135 G HA2 -0.062 3.895 3.960 -0.005 0.000 0.218 135 G HA3 -0.062 3.895 3.960 -0.005 0.000 0.218 135 G C 1.742 176.953 174.900 0.519 0.000 1.140 135 G CA 1.099 46.404 45.100 0.341 0.000 0.775 135 G HN 0.343 nan 8.290 nan 0.000 0.545 136 V N 0.511 120.705 119.914 0.467 0.000 2.307 136 V HA -0.139 3.978 4.120 -0.005 0.000 0.245 136 V C 2.996 179.155 176.094 0.108 0.000 1.045 136 V CA 1.341 63.799 62.300 0.263 0.000 1.024 136 V CB -0.280 31.652 31.823 0.181 0.000 0.651 136 V HN 0.237 nan 8.190 nan 0.000 0.449 137 V N 0.100 120.070 119.914 0.092 0.000 2.343 137 V HA -0.271 3.846 4.120 -0.005 0.000 0.247 137 V C 2.561 178.664 176.094 0.015 0.000 1.051 137 V CA 2.388 64.702 62.300 0.024 0.000 1.036 137 V CB -0.805 31.020 31.823 0.004 0.000 0.654 137 V HN 0.493 nan 8.190 nan 0.000 0.451 138 R N 0.190 120.702 120.500 0.019 0.000 2.081 138 R HA -0.163 4.174 4.340 -0.005 0.000 0.235 138 R C 2.318 178.519 176.300 -0.165 0.000 1.131 138 R CA 1.654 57.688 56.100 -0.110 0.000 0.960 138 R CB -0.434 29.760 30.300 -0.176 0.000 0.856 138 R HN 0.486 nan 8.270 nan 0.000 0.436 139 A N 0.195 123.039 122.820 0.040 0.000 1.902 139 A HA -0.110 4.207 4.320 -0.005 0.000 0.217 139 A C 2.251 180.017 177.584 0.303 0.000 1.181 139 A CA 1.624 53.801 52.037 0.232 0.000 0.623 139 A CB -0.522 18.620 19.000 0.237 0.000 0.818 139 A HN 0.233 nan 8.150 nan 0.000 0.443 140 V N 0.107 120.144 119.914 0.206 0.000 2.307 140 V HA -0.235 3.881 4.120 -0.005 0.000 0.245 140 V C 2.574 178.795 176.094 0.211 0.000 1.045 140 V CA 1.898 64.338 62.300 0.233 0.000 1.024 140 V CB -0.755 31.069 31.823 0.002 0.000 0.651 140 V HN 0.565 nan 8.190 nan 0.000 0.449 141 L N -0.614 120.660 121.223 0.085 0.000 2.046 141 L HA -0.178 4.159 4.340 -0.005 0.000 0.208 141 L C 2.801 179.692 176.870 0.036 0.000 1.077 141 L CA 1.672 56.538 54.840 0.043 0.000 0.747 141 L CB -0.615 41.435 42.059 -0.015 0.000 0.896 141 L HN 0.244 nan 8.230 nan 0.000 0.432 142 R N -0.095 120.408 120.500 0.005 0.000 2.096 142 R HA -0.116 4.221 4.340 -0.005 0.000 0.235 142 R C 2.375 178.722 176.300 0.078 0.000 1.127 142 R CA 1.267 57.365 56.100 -0.002 0.000 0.968 142 R CB -0.414 29.825 30.300 -0.102 0.000 0.861 142 R HN 0.341 nan 8.270 nan 0.000 0.440 143 A N 0.870 123.786 122.820 0.160 0.000 2.015 143 A HA -0.059 4.258 4.320 -0.005 0.000 0.219 143 A C 1.826 179.430 177.584 0.032 0.000 1.163 143 A CA 0.954 53.066 52.037 0.125 0.000 0.646 143 A CB -0.222 18.876 19.000 0.163 0.000 0.806 143 A HN 0.191 nan 8.150 nan 0.000 0.448 144 L N -0.947 120.315 121.223 0.065 0.000 2.629 144 L HA 0.227 4.563 4.340 -0.005 0.000 0.230 144 L C 1.457 178.322 176.870 -0.008 0.000 1.151 144 L CA 0.396 55.240 54.840 0.008 0.000 0.924 144 L CB -0.290 41.801 42.059 0.052 0.000 1.137 144 L HN 0.541 nan 8.230 nan 0.000 0.457 145 G N 0.406 109.207 108.800 0.001 0.000 2.160 145 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.251 145 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.251 145 G C 0.015 174.910 174.900 -0.008 0.000 1.008 145 G CA 0.100 45.197 45.100 -0.005 0.000 0.724 145 G HN 0.495 nan 8.290 nan 0.000 0.514 146 E N -0.566 119.629 120.200 -0.009 0.000 2.359 146 E HA 0.427 4.773 4.350 -0.005 0.000 0.266 146 E C -0.799 175.783 176.600 -0.030 0.000 0.920 146 E CA -1.074 55.315 56.400 -0.018 0.000 0.788 146 E CB 1.350 31.038 29.700 -0.020 0.000 1.279 146 E HN 0.159 nan 8.360 nan 0.000 0.438 147 D N -0.348 120.032 120.400 -0.033 0.000 2.458 147 D HA 0.086 4.723 4.640 -0.005 0.000 0.243 147 D C 0.627 176.892 176.300 -0.058 0.000 1.146 147 D CA 0.413 54.386 54.000 -0.045 0.000 0.877 147 D CB 0.693 41.473 40.800 -0.034 0.000 1.176 147 D HN 0.547 nan 8.370 nan 0.000 0.461 148 G N 3.382 112.128 108.800 -0.091 0.000 3.233 148 G HA2 0.148 4.104 3.960 -0.005 0.000 0.234 148 G HA3 0.148 4.104 3.960 -0.005 0.000 0.234 148 G C 0.292 175.145 174.900 -0.079 0.000 1.137 148 G CA -0.299 44.741 45.100 -0.100 0.000 0.763 148 G HN 0.442 nan 8.290 nan 0.000 0.549 149 L N 1.785 122.970 121.223 -0.062 0.000 2.290 149 L HA 0.572 4.909 4.340 -0.005 0.000 0.284 149 L C -0.009 176.841 176.870 -0.034 0.000 1.078 149 L CA -0.821 53.993 54.840 -0.044 0.000 0.815 149 L CB 1.400 43.436 42.059 -0.039 0.000 1.162 149 L HN -0.022 nan 8.230 nan 0.000 0.435 150 V N 1.514 121.411 119.914 -0.028 0.000 3.007 150 V HA 0.682 4.799 4.120 -0.005 0.000 0.311 150 V C -2.678 173.403 176.094 -0.022 0.000 1.120 150 V CA -2.354 59.931 62.300 -0.025 0.000 0.980 150 V CB 1.772 33.578 31.823 -0.028 0.000 1.033 150 V HN 0.489 nan 8.190 nan 0.000 0.429 151 P HA 0.417 nan 4.420 nan 0.000 0.272 151 P C -2.803 174.487 177.300 -0.017 0.000 1.223 151 P CA -1.304 61.790 63.100 -0.010 0.000 0.784 151 P CB -0.231 31.470 31.700 0.001 0.000 0.923 152 P HA 0.078 nan 4.420 nan 0.000 0.268 152 P C 0.835 178.138 177.300 0.005 0.000 1.205 152 P CA 1.074 64.156 63.100 -0.030 0.000 0.771 152 P CB 0.153 31.856 31.700 0.005 0.000 0.858 153 G N 1.284 110.091 108.800 0.011 0.000 2.153 153 G HA2 -0.215 3.741 3.960 -0.005 0.000 0.252 153 G HA3 -0.215 3.741 3.960 -0.005 0.000 0.252 153 G C 0.299 175.230 174.900 0.051 0.000 0.994 153 G CA 0.414 45.547 45.100 0.054 0.000 0.698 153 G HN 0.798 nan 8.290 nan 0.000 0.521 154 S N -0.978 114.737 115.700 0.025 0.000 2.747 154 S HA 0.977 5.444 4.470 -0.005 0.000 0.300 154 S C 0.030 174.645 174.600 0.024 0.000 1.121 154 S CA 0.414 58.632 58.200 0.030 0.000 0.995 154 S CB 2.705 65.913 63.200 0.013 0.000 1.113 154 S HN 1.970 nan 8.310 nan 0.000 0.547 155 A N 0.064 122.907 122.820 0.038 0.000 2.527 155 A HA 0.871 5.188 4.320 -0.005 0.000 0.293 155 A C -0.611 176.968 177.584 -0.008 0.000 1.117 155 A CA -0.458 51.600 52.037 0.037 0.000 0.723 155 A CB 1.426 20.506 19.000 0.133 0.000 1.313 155 A HN 2.052 nan 8.150 nan 0.000 0.411 156 V N -2.504 117.366 119.914 -0.072 0.000 2.971 156 V HA 0.954 5.071 4.120 -0.005 0.000 0.309 156 V C -0.258 175.608 176.094 -0.381 0.000 1.130 156 V CA -0.324 61.863 62.300 -0.189 0.000 0.964 156 V CB 1.189 32.934 31.823 -0.131 0.000 1.029 156 V HN 2.129 nan 8.190 nan 0.000 0.427 157 A N 3.427 125.864 122.820 -0.637 0.000 2.342 157 A HA 0.999 5.316 4.320 -0.005 0.000 0.323 157 A C -0.309 177.000 177.584 -0.458 0.000 1.125 157 A CA -0.191 51.279 52.037 -0.945 0.000 0.785 157 A CB 1.625 19.550 19.000 -1.790 0.000 1.221 157 A HN 2.373 nan 8.150 nan 0.000 0.463 158 V N -0.684 119.058 119.914 -0.286 0.000 3.040 158 V HA 0.759 4.876 4.120 -0.005 0.000 0.312 158 V C -1.086 174.999 176.094 -0.015 0.000 1.115 158 V CA -0.837 61.407 62.300 -0.092 0.000 0.998 158 V CB 2.139 33.988 31.823 0.044 0.000 1.042 158 V HN 0.763 nan 8.190 nan 0.000 0.433 159 D N 3.110 123.523 120.400 0.022 0.000 2.485 159 D HA 0.185 4.822 4.640 -0.005 0.000 0.229 159 D C -0.496 175.856 176.300 0.086 0.000 1.101 159 D CA -0.409 53.617 54.000 0.042 0.000 0.906 159 D CB 0.498 41.295 40.800 -0.004 0.000 1.019 159 D HN 0.769 nan 8.370 nan 0.000 0.516 160 W N 5.862 127.127 121.300 -0.057 0.000 2.238 160 W HA 0.279 4.935 4.660 -0.006 0.000 0.321 160 W C -2.161 174.320 176.519 -0.063 0.000 1.293 160 W CA -1.780 55.528 57.345 -0.061 0.000 1.204 160 W CB 1.584 31.016 29.460 -0.048 0.000 1.167 160 W HN 0.347 nan 8.180 nan 0.000 0.553 161 P HA 0.281 nan 4.420 nan 0.000 0.239 161 P C 0.017 176.905 177.300 -0.687 0.000 1.880 161 P CA -0.038 62.189 63.100 -1.455 0.000 1.088 161 P CB 0.436 31.057 31.700 -1.800 0.000 1.721 162 R N 0.764 121.055 120.500 -0.348 0.000 2.140 162 R HA 0.238 4.574 4.340 -0.005 0.000 0.200 162 R C 0.886 177.104 176.300 -0.136 0.000 1.069 162 R CA 0.457 56.426 56.100 -0.218 0.000 1.088 162 R CB 0.350 30.560 30.300 -0.150 0.000 1.012 162 R HN 0.268 nan 8.270 nan 0.000 0.500 163 R N -0.779 119.674 120.500 -0.078 0.000 2.733 163 R HA 0.400 4.737 4.340 -0.005 0.000 0.272 163 R C -1.367 174.919 176.300 -0.023 0.000 1.029 163 R CA -0.863 55.209 56.100 -0.048 0.000 0.888 163 R CB 1.152 31.422 30.300 -0.051 0.000 1.251 163 R HN -0.207 nan 8.270 nan 0.000 0.464 164 V N 2.484 122.379 119.914 -0.031 0.000 2.546 164 V HA 0.217 4.334 4.120 -0.005 0.000 0.284 164 V C 0.919 176.966 176.094 -0.078 0.000 1.050 164 V CA -0.431 61.839 62.300 -0.051 0.000 0.981 164 V CB 1.252 33.047 31.823 -0.047 0.000 0.990 164 V HN 0.671 nan 8.190 nan 0.000 0.474 165 L N 4.368 125.514 121.223 -0.128 0.000 2.349 165 L HA 0.412 4.749 4.340 -0.005 0.000 0.200 165 L C 0.339 177.122 176.870 -0.144 0.000 1.064 165 L CA 0.726 55.484 54.840 -0.135 0.000 0.821 165 L CB 0.570 42.523 42.059 -0.177 0.000 1.027 165 L HN 0.490 nan 8.230 nan 0.000 0.476 166 V N -0.300 119.486 119.914 -0.212 0.000 3.147 166 V HA 0.435 4.552 4.120 -0.005 0.000 0.299 166 V C -1.586 174.401 176.094 -0.179 0.000 1.302 166 V CA -0.635 61.563 62.300 -0.170 0.000 1.015 166 V CB 2.635 34.363 31.823 -0.158 0.000 1.086 166 V HN 0.151 nan 8.190 nan 0.000 0.437 167 R N 3.815 124.257 120.500 -0.097 0.000 2.437 167 R HA 0.691 5.028 4.340 -0.005 0.000 0.310 167 R C -1.630 174.657 176.300 -0.022 0.000 0.955 167 R CA -0.748 55.312 56.100 -0.068 0.000 0.851 167 R CB 2.024 32.295 30.300 -0.047 0.000 1.161 167 R HN 0.501 nan 8.270 nan 0.000 0.446 168 L N 2.342 123.570 121.223 0.008 0.000 2.343 168 L HA 0.685 5.021 4.340 -0.005 0.000 0.278 168 L C -1.237 175.665 176.870 0.053 0.000 0.996 168 L CA -0.267 54.607 54.840 0.057 0.000 0.831 168 L CB 1.745 43.885 42.059 0.135 0.000 1.232 168 L HN 0.786 nan 8.230 nan 0.000 0.413 169 A N 5.886 128.731 122.820 0.043 0.000 2.386 169 A HA 0.878 5.194 4.320 -0.005 0.000 0.311 169 A C -1.435 176.175 177.584 0.043 0.000 1.068 169 A CA -0.565 51.495 52.037 0.038 0.000 0.743 169 A CB 1.164 20.177 19.000 0.023 0.000 1.258 169 A HN 0.707 nan 8.150 nan 0.000 0.429 170 L N 1.342 122.592 121.223 0.044 0.000 2.341 170 L HA 0.564 4.900 4.340 -0.005 0.000 0.267 170 L C -0.804 176.088 176.870 0.035 0.000 1.009 170 L CA -0.983 53.883 54.840 0.043 0.000 0.819 170 L CB 2.195 44.285 42.059 0.052 0.000 1.323 170 L HN 0.640 nan 8.230 nan 0.000 0.425 171 D N 0.000 120.419 120.400 0.031 0.000 6.856 171 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 171 D CA 0.000 54.016 54.000 0.027 0.000 0.868 171 D CB 0.000 40.813 40.800 0.022 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683