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 3gj0_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAAQGEPQVQ FKLVLVGDGG TGKTTFVKRH LTGEFEKKYV ATLGVEVHPL DATA SEQUENCE VFHTNRGPIK FNVWDTAGQE KFGGLRDGYY IQAQCAIIMF DVTSRVTYKN DATA SEQUENCE VPNWHRDLVR VCENIPIVLC GNKVDIKDRK VKAKSIVFHR KKNLQYYDIS DATA SEQUENCE AKSNYNFEKP FLWLARKLIG DPNLEFVAMP ALAPPEVVMD PALAAQYEHD DATA SEQUENCE LEVAQTT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 A N 0.665 123.491 122.820 0.010 0.000 3.063 2 A HA 0.713 5.040 4.320 0.012 0.000 0.263 2 A C 0.287 177.876 177.584 0.008 0.000 1.736 2 A CA 0.419 52.463 52.037 0.011 0.000 1.408 2 A CB -1.352 17.655 19.000 0.011 0.000 1.108 2 A HN 1.439 nan 8.150 nan 0.000 0.621 3 A N 0.972 123.796 122.820 0.007 0.000 2.608 3 A HA 0.614 4.941 4.320 0.012 0.000 0.292 3 A C -0.538 177.048 177.584 0.004 0.000 1.066 3 A CA -0.720 51.319 52.037 0.004 0.000 0.676 3 A CB 0.652 19.654 19.000 0.002 0.000 1.277 3 A HN 0.573 nan 8.150 nan 0.000 0.413 4 Q N -0.278 119.523 119.800 0.003 0.000 2.382 4 Q HA 0.460 4.808 4.340 0.012 0.000 0.229 4 Q C 1.107 177.106 176.000 -0.001 0.000 1.006 4 Q CA 0.726 56.530 55.803 0.002 0.000 0.916 4 Q CB 0.659 29.398 28.738 0.001 0.000 1.235 4 Q HN 2.138 nan 8.270 nan 0.000 0.512 5 G N 0.466 109.264 108.800 -0.003 0.000 2.143 5 G HA2 -0.209 3.759 3.960 0.012 0.000 0.249 5 G HA3 -0.209 3.759 3.960 0.012 0.000 0.249 5 G C -0.133 174.761 174.900 -0.010 0.000 0.981 5 G CA -0.173 44.923 45.100 -0.007 0.000 0.665 5 G HN 0.487 nan 8.290 nan 0.000 0.528 6 E N 1.054 121.249 120.200 -0.009 0.000 2.383 6 E HA 0.373 4.730 4.350 0.012 0.000 0.264 6 E C -1.833 174.753 176.600 -0.023 0.000 1.050 6 E CA -1.279 55.113 56.400 -0.014 0.000 0.896 6 E CB 0.447 30.141 29.700 -0.010 0.000 0.982 6 E HN 0.251 nan 8.360 nan 0.000 0.424 7 P HA 0.009 nan 4.420 nan 0.000 0.268 7 P C -0.442 176.823 177.300 -0.058 0.000 1.204 7 P CA -0.022 63.052 63.100 -0.044 0.000 0.768 7 P CB 0.308 31.978 31.700 -0.049 0.000 0.842 8 Q N 0.570 120.328 119.800 -0.069 0.000 2.394 8 Q HA 0.330 4.677 4.340 0.012 0.000 0.248 8 Q C -0.688 175.224 176.000 -0.145 0.000 0.992 8 Q CA -0.919 54.832 55.803 -0.087 0.000 0.888 8 Q CB 0.315 29.005 28.738 -0.081 0.000 1.257 8 Q HN 0.134 nan 8.270 nan 0.000 0.462 9 V N 3.158 122.973 119.914 -0.165 0.000 2.405 9 V HA 0.110 4.238 4.120 0.012 0.000 0.264 9 V C 0.052 175.888 176.094 -0.430 0.000 1.048 9 V CA 0.021 62.148 62.300 -0.288 0.000 0.966 9 V CB -0.058 31.664 31.823 -0.168 0.000 1.015 9 V HN 0.845 nan 8.190 nan 0.000 0.477 10 Q N 4.466 123.871 119.800 -0.658 0.000 2.416 10 Q HA 0.735 5.082 4.340 0.012 0.000 0.281 10 Q C -2.050 173.444 176.000 -0.843 0.000 1.067 10 Q CA -0.824 54.626 55.803 -0.589 0.000 0.809 10 Q CB 2.573 31.161 28.738 -0.250 0.000 1.418 10 Q HN 0.398 nan 8.270 nan 0.000 0.411 11 F N 0.403 120.297 119.950 -0.092 0.000 2.569 11 F HA 0.425 4.960 4.527 0.013 0.000 0.312 11 F C -0.247 175.618 175.800 0.109 0.000 1.109 11 F CA -0.877 57.117 58.000 -0.011 0.000 0.919 11 F CB 2.368 41.342 39.000 -0.043 0.000 1.211 11 F HN 0.547 nan 8.300 nan 0.000 0.446 12 K N 3.950 124.501 120.400 0.250 0.000 2.349 12 K HA 0.505 4.832 4.320 0.012 0.000 0.288 12 K C -1.390 175.309 176.600 0.166 0.000 1.058 12 K CA -0.249 56.129 56.287 0.152 0.000 0.953 12 K CB 0.543 32.984 32.500 -0.098 0.000 0.997 12 K HN 0.810 nan 8.250 nan 0.000 0.477 13 L N 6.356 127.729 121.223 0.250 0.000 2.325 13 L HA 0.381 4.728 4.340 0.012 0.000 0.281 13 L C -0.853 176.104 176.870 0.145 0.000 1.004 13 L CA -0.990 53.990 54.840 0.234 0.000 0.823 13 L CB 1.575 43.856 42.059 0.369 0.000 1.236 13 L HN 0.529 nan 8.230 nan 0.000 0.415 14 V N 3.208 123.157 119.914 0.059 0.000 2.439 14 V HA 0.509 4.636 4.120 0.012 0.000 0.282 14 V C -0.566 175.641 176.094 0.188 0.000 1.039 14 V CA -0.706 61.647 62.300 0.089 0.000 0.913 14 V CB 1.486 33.312 31.823 0.005 0.000 0.983 14 V HN 0.673 nan 8.190 nan 0.000 0.460 15 L N 7.498 128.873 121.223 0.253 0.000 2.294 15 L HA 0.801 5.148 4.340 0.012 0.000 0.283 15 L C -0.181 176.723 176.870 0.055 0.000 1.015 15 L CA -0.136 54.788 54.840 0.139 0.000 0.831 15 L CB 1.170 43.329 42.059 0.167 0.000 1.217 15 L HN 0.895 nan 8.230 nan 0.000 0.420 16 V N 2.096 121.955 119.914 -0.092 0.000 3.074 16 V HA 1.144 5.272 4.120 0.012 0.000 0.314 16 V C -0.024 175.655 176.094 -0.692 0.000 1.117 16 V CA -0.017 62.036 62.300 -0.412 0.000 1.014 16 V CB 1.304 32.961 31.823 -0.277 0.000 1.057 16 V HN 1.198 nan 8.190 nan 0.000 0.438 17 G N 0.556 108.505 108.800 -1.417 0.000 2.353 17 G HA2 0.296 4.263 3.960 0.012 0.000 0.308 17 G HA3 0.296 4.263 3.960 0.012 0.000 0.308 17 G C -1.661 172.815 174.900 -0.708 0.000 1.418 17 G CA -0.627 43.780 45.100 -1.156 0.000 0.966 17 G HN 0.943 nan 8.290 nan 0.000 0.638 18 D N -0.064 120.276 120.400 -0.099 0.000 2.419 18 D HA 0.439 5.086 4.640 0.012 0.000 0.236 18 D C 1.364 177.689 176.300 0.042 0.000 1.165 18 D CA 1.300 55.405 54.000 0.175 0.000 0.882 18 D CB 0.597 41.530 40.800 0.222 0.000 1.201 18 D HN 0.805 nan 8.370 nan 0.000 0.443 19 G N -0.484 108.364 108.800 0.081 0.000 2.414 19 G HA2 0.369 4.336 3.960 0.012 0.000 0.236 19 G HA3 0.369 4.336 3.960 0.012 0.000 0.236 19 G C 1.065 175.994 174.900 0.048 0.000 1.293 19 G CA 0.009 45.135 45.100 0.044 0.000 0.869 19 G HN 0.809 nan 8.290 nan 0.000 0.556 20 G N 0.796 109.617 108.800 0.035 0.000 2.159 20 G HA2 -0.275 3.692 3.960 0.012 0.000 0.256 20 G HA3 -0.275 3.692 3.960 0.012 0.000 0.256 20 G C 1.263 176.183 174.900 0.034 0.000 0.977 20 G CA 1.300 46.424 45.100 0.040 0.000 0.652 20 G HN 1.742 nan 8.290 nan 0.000 0.531 21 T N -2.220 112.344 114.554 0.017 0.000 3.088 21 T HA 0.422 4.779 4.350 0.012 0.000 0.259 21 T C 2.173 176.864 174.700 -0.015 0.000 1.122 21 T CA 1.566 63.667 62.100 0.002 0.000 1.095 21 T CB 0.337 69.198 68.868 -0.013 0.000 0.930 21 T HN 2.192 nan 8.240 nan 0.000 0.508 22 G N 1.316 110.121 108.800 0.008 0.000 2.141 22 G HA2 -0.199 3.768 3.960 0.012 0.000 0.164 22 G HA3 -0.199 3.768 3.960 0.012 0.000 0.164 22 G C 0.663 175.608 174.900 0.075 0.000 1.009 22 G CA 0.147 45.273 45.100 0.043 0.000 0.677 22 G HN 0.483 nan 8.290 nan 0.000 0.508 23 K N -0.319 120.104 120.400 0.039 0.000 2.009 23 K HA -0.077 4.251 4.320 0.012 0.000 0.210 23 K C 2.549 179.232 176.600 0.138 0.000 1.049 23 K CA 1.943 58.275 56.287 0.074 0.000 0.929 23 K CB -0.293 32.209 32.500 0.003 0.000 0.714 23 K HN 0.312 nan 8.250 nan 0.000 0.440 24 T N 0.726 115.334 114.554 0.090 0.000 2.777 24 T HA -0.102 4.255 4.350 0.012 0.000 0.266 24 T C 1.939 176.694 174.700 0.093 0.000 1.040 24 T CA 1.677 63.823 62.100 0.077 0.000 1.141 24 T CB -0.326 68.586 68.868 0.073 0.000 0.868 24 T HN 0.274 nan 8.240 nan 0.000 0.444 25 T N 1.852 116.475 114.554 0.116 0.000 2.720 25 T HA -0.070 4.287 4.350 0.012 0.000 0.268 25 T C 1.520 176.327 174.700 0.179 0.000 1.037 25 T CA 1.007 63.181 62.100 0.123 0.000 1.144 25 T CB -0.470 68.469 68.868 0.118 0.000 0.864 25 T HN 0.341 nan 8.240 nan 0.000 0.444 26 F N 1.464 121.470 119.950 0.093 0.000 2.051 26 F HA -0.065 4.470 4.527 0.014 0.000 0.296 26 F C 2.434 178.398 175.800 0.274 0.000 1.122 26 F CA 0.796 58.910 58.000 0.190 0.000 1.201 26 F CB -0.893 38.189 39.000 0.137 0.000 0.978 26 F HN -0.062 nan 8.300 nan 0.000 0.472 27 V N 0.938 120.921 119.914 0.115 0.000 2.490 27 V HA -0.281 3.847 4.120 0.012 0.000 0.250 27 V C 2.199 178.237 176.094 -0.094 0.000 1.061 27 V CA 2.130 64.398 62.300 -0.053 0.000 1.064 27 V CB -0.518 31.194 31.823 -0.186 0.000 0.670 27 V HN 0.376 nan 8.190 nan 0.000 0.461 28 K N -0.683 119.686 120.400 -0.052 0.000 2.439 28 K HA -0.050 4.278 4.320 0.012 0.000 0.197 28 K C 2.059 178.641 176.600 -0.030 0.000 1.041 28 K CA 0.330 56.627 56.287 0.017 0.000 0.970 28 K CB -0.086 32.449 32.500 0.059 0.000 0.773 28 K HN 0.337 nan 8.250 nan 0.000 0.479 29 R N 0.441 120.865 120.500 -0.126 0.000 2.120 29 R HA -0.089 4.258 4.340 0.012 0.000 0.234 29 R C 0.939 177.026 176.300 -0.355 0.000 1.123 29 R CA 0.906 56.824 56.100 -0.303 0.000 0.975 29 R CB -0.852 29.092 30.300 -0.593 0.000 0.866 29 R HN 0.288 nan 8.270 nan 0.000 0.446 30 H N 1.564 120.416 119.070 -0.364 0.000 2.934 30 H HA 0.076 4.640 4.556 0.012 0.000 0.273 30 H C 1.203 176.444 175.328 -0.145 0.000 1.121 30 H CA 0.027 55.894 56.048 -0.301 0.000 1.451 30 H CB 0.487 30.125 29.762 -0.207 0.000 1.469 30 H HN 0.009 nan 8.280 nan 0.000 0.476 31 L N 3.190 124.326 121.223 -0.145 0.000 2.056 31 L HA -0.143 4.205 4.340 0.012 0.000 0.207 31 L C 2.302 179.232 176.870 0.100 0.000 1.078 31 L CA 1.289 56.108 54.840 -0.035 0.000 0.749 31 L CB -0.312 41.677 42.059 -0.117 0.000 0.901 31 L HN 0.509 nan 8.230 nan 0.000 0.433 32 T N -0.448 114.183 114.554 0.128 0.000 2.857 32 T HA -0.080 4.278 4.350 0.012 0.000 0.266 32 T C 1.866 176.719 174.700 0.255 0.000 1.048 32 T CA 1.163 63.402 62.100 0.232 0.000 1.139 32 T CB -0.423 68.553 68.868 0.180 0.000 0.874 32 T HN 0.542 nan 8.240 nan 0.000 0.455 33 G N 1.241 110.235 108.800 0.323 0.000 2.450 33 G HA2 -0.235 3.732 3.960 0.012 0.000 0.220 33 G HA3 -0.235 3.732 3.960 0.012 0.000 0.220 33 G C 1.479 176.471 174.900 0.152 0.000 1.130 33 G CA 1.229 46.393 45.100 0.107 0.000 0.760 33 G HN 0.522 nan 8.290 nan 0.000 0.557 34 E N -0.047 120.290 120.200 0.230 0.000 2.076 34 E HA -0.053 4.305 4.350 0.012 0.000 0.190 34 E C 1.974 178.642 176.600 0.113 0.000 0.979 34 E CA 0.386 56.896 56.400 0.182 0.000 0.807 34 E CB -0.581 29.239 29.700 0.199 0.000 0.761 34 E HN 0.242 nan 8.360 nan 0.000 0.454 35 F N 1.780 121.726 119.950 -0.007 0.000 2.161 35 F HA -0.057 4.477 4.527 0.012 0.000 0.300 35 F C 1.343 177.113 175.800 -0.050 0.000 1.089 35 F CA 1.742 59.725 58.000 -0.027 0.000 1.282 35 F CB -0.055 38.933 39.000 -0.019 0.000 1.010 35 F HN 0.094 nan 8.300 nan 0.000 0.485 36 E N 0.694 120.777 120.200 -0.195 0.000 2.465 36 E HA 0.021 4.379 4.350 0.012 0.000 0.195 36 E C 0.276 176.726 176.600 -0.251 0.000 1.028 36 E CA -0.265 55.939 56.400 -0.327 0.000 0.899 36 E CB 0.003 29.568 29.700 -0.224 0.000 1.032 36 E HN 0.428 nan 8.360 nan 0.000 0.468 37 K N 2.180 122.418 120.400 -0.270 0.000 2.319 37 K HA 0.099 4.426 4.320 0.012 0.000 0.265 37 K C -0.176 176.273 176.600 -0.251 0.000 1.000 37 K CA -0.136 55.928 56.287 -0.371 0.000 0.943 37 K CB 0.485 32.569 32.500 -0.693 0.000 0.950 37 K HN -0.170 nan 8.250 nan 0.000 0.485 38 K N 1.638 121.904 120.400 -0.224 0.000 2.443 38 K HA 0.180 4.508 4.320 0.012 0.000 0.252 38 K C -1.686 174.852 176.600 -0.104 0.000 0.933 38 K CA -0.998 55.201 56.287 -0.146 0.000 0.792 38 K CB 1.153 33.562 32.500 -0.153 0.000 1.185 38 K HN 0.588 nan 8.250 nan 0.000 0.425 39 Y N 2.704 122.911 120.300 -0.155 0.000 2.350 39 Y HA 0.271 4.829 4.550 0.012 0.000 0.340 39 Y C -0.868 174.958 175.900 -0.123 0.000 1.006 39 Y CA -0.675 57.349 58.100 -0.127 0.000 1.166 39 Y CB 1.147 39.560 38.460 -0.078 0.000 1.168 39 Y HN 0.411 nan 8.280 nan 0.000 0.502 40 V N 8.567 128.084 119.914 -0.661 0.000 2.334 40 V HA 0.284 4.412 4.120 0.012 0.000 0.267 40 V C 0.987 176.619 176.094 -0.769 0.000 1.040 40 V CA 0.281 62.245 62.300 -0.559 0.000 0.866 40 V CB 0.131 31.685 31.823 -0.448 0.000 1.019 40 V HN 1.075 nan 8.190 nan 0.000 0.468 41 A N 4.399 126.895 122.820 -0.539 0.000 1.902 41 A HA -0.155 4.172 4.320 0.012 0.000 0.217 41 A C 2.372 179.850 177.584 -0.177 0.000 1.181 41 A CA 2.330 54.159 52.037 -0.346 0.000 0.623 41 A CB -0.617 18.359 19.000 -0.040 0.000 0.818 41 A HN 0.902 nan 8.150 nan 0.000 0.443 42 T N -2.005 112.476 114.554 -0.123 0.000 2.833 42 T HA -0.039 4.318 4.350 0.012 0.000 0.269 42 T C 1.598 176.289 174.700 -0.015 0.000 1.054 42 T CA 1.658 63.734 62.100 -0.039 0.000 1.135 42 T CB -0.328 68.531 68.868 -0.015 0.000 0.869 42 T HN 0.305 nan 8.240 nan 0.000 0.466 43 L N 0.033 121.223 121.223 -0.056 0.000 2.556 43 L HA 0.409 4.756 4.340 0.012 0.000 0.226 43 L C 1.574 178.455 176.870 0.019 0.000 1.089 43 L CA 0.210 55.068 54.840 0.030 0.000 0.864 43 L CB -0.233 41.896 42.059 0.117 0.000 1.067 43 L HN 0.552 nan 8.230 nan 0.000 0.477 44 G N 1.778 110.504 108.800 -0.124 0.000 2.385 44 G HA2 -0.185 3.782 3.960 0.012 0.000 0.294 44 G HA3 -0.185 3.782 3.960 0.012 0.000 0.294 44 G C -0.611 174.320 174.900 0.052 0.000 1.070 44 G CA 0.436 45.529 45.100 -0.013 0.000 1.172 44 G HN 0.144 nan 8.290 nan 0.000 0.516 45 V N 0.177 120.012 119.914 -0.132 0.000 2.888 45 V HA 0.756 4.884 4.120 0.012 0.000 0.309 45 V C -0.401 175.651 176.094 -0.070 0.000 1.114 45 V CA -0.991 61.300 62.300 -0.014 0.000 0.940 45 V CB 2.081 33.849 31.823 -0.091 0.000 1.021 45 V HN 0.452 nan 8.190 nan 0.000 0.426 46 E N 3.980 124.231 120.200 0.086 0.000 2.113 46 E HA 0.503 4.860 4.350 0.012 0.000 0.273 46 E C -1.205 175.385 176.600 -0.018 0.000 0.924 46 E CA -0.535 55.902 56.400 0.061 0.000 0.764 46 E CB 2.141 31.952 29.700 0.186 0.000 1.104 46 E HN 0.558 nan 8.360 nan 0.000 0.406 47 V N 4.212 123.990 119.914 -0.226 0.000 2.383 47 V HA 0.142 4.269 4.120 0.012 0.000 0.275 47 V C -0.602 175.436 176.094 -0.093 0.000 1.036 47 V CA -0.601 61.559 62.300 -0.234 0.000 0.889 47 V CB 0.479 32.015 31.823 -0.478 0.000 0.985 47 V HN 0.629 nan 8.190 nan 0.000 0.459 48 H N 6.353 125.408 119.070 -0.025 0.000 2.556 48 H HA 0.381 4.945 4.556 0.013 0.000 0.310 48 H C -2.404 172.914 175.328 -0.017 0.000 1.057 48 H CA -2.080 53.960 56.048 -0.013 0.000 1.264 48 H CB 1.385 31.159 29.762 0.020 0.000 1.404 48 H HN 0.424 nan 8.280 nan 0.000 0.462 49 P HA 0.080 nan 4.420 nan 0.000 0.283 49 P C -0.862 176.352 177.300 -0.143 0.000 1.412 49 P CA -0.535 62.554 63.100 -0.017 0.000 0.912 49 P CB 0.612 32.285 31.700 -0.045 0.000 1.132 50 L N 5.328 126.443 121.223 -0.180 0.000 2.264 50 L HA 0.239 4.586 4.340 0.012 0.000 0.287 50 L C 0.309 176.968 176.870 -0.351 0.000 1.039 50 L CA -0.379 54.083 54.840 -0.630 0.000 0.829 50 L CB 1.332 43.072 42.059 -0.532 0.000 1.211 50 L HN 0.129 nan 8.230 nan 0.000 0.427 51 V N 4.428 124.125 119.914 -0.363 0.000 2.546 51 V HA 0.387 4.514 4.120 0.012 0.000 0.284 51 V C -0.139 175.653 176.094 -0.503 0.000 1.050 51 V CA -0.252 61.886 62.300 -0.269 0.000 0.981 51 V CB 0.980 32.659 31.823 -0.240 0.000 0.990 51 V HN 0.354 nan 8.190 nan 0.000 0.474 52 F N 2.290 122.052 119.950 -0.314 0.000 2.532 52 F HA 0.532 5.066 4.527 0.012 0.000 0.321 52 F C 0.086 175.594 175.800 -0.487 0.000 1.089 52 F CA -0.688 57.025 58.000 -0.479 0.000 0.926 52 F CB 1.590 40.109 39.000 -0.802 0.000 1.168 52 F HN 0.464 nan 8.300 nan 0.000 0.459 53 H N 0.027 119.083 119.070 -0.022 0.000 2.541 53 H HA 0.437 5.001 4.556 0.012 0.000 0.316 53 H C 0.122 175.549 175.328 0.165 0.000 1.043 53 H CA -0.522 55.562 56.048 0.059 0.000 1.232 53 H CB 1.212 30.991 29.762 0.030 0.000 1.406 53 H HN 0.654 nan 8.280 nan 0.000 0.469 54 T N -0.504 114.232 114.554 0.303 0.000 2.923 54 T HA 0.054 4.411 4.350 0.012 0.000 0.281 54 T C 1.401 176.239 174.700 0.230 0.000 0.995 54 T CA -1.000 61.307 62.100 0.347 0.000 0.985 54 T CB 0.979 70.052 68.868 0.343 0.000 1.114 54 T HN 0.699 nan 8.240 nan 0.000 0.548 55 N N 0.332 119.146 118.700 0.190 0.000 2.609 55 N HA -0.084 4.663 4.740 0.012 0.000 0.190 55 N C 0.905 176.478 175.510 0.105 0.000 1.157 55 N CA 0.332 53.458 53.050 0.128 0.000 0.918 55 N CB -0.285 38.262 38.487 0.100 0.000 0.978 55 N HN 0.666 nan 8.380 nan 0.000 0.448 56 R N -0.208 120.363 120.500 0.118 0.000 2.577 56 R HA 0.343 4.690 4.340 0.012 0.000 0.344 56 R C 0.360 176.720 176.300 0.099 0.000 1.037 56 R CA 0.222 56.378 56.100 0.093 0.000 1.102 56 R CB 0.772 31.122 30.300 0.082 0.000 1.313 56 R HN 0.281 nan 8.270 nan 0.000 0.561 57 G N 1.864 110.738 108.800 0.123 0.000 2.566 57 G HA2 -0.168 3.799 3.960 0.012 0.000 0.599 57 G HA3 -0.168 3.799 3.960 0.012 0.000 0.599 57 G C -3.041 171.944 174.900 0.142 0.000 1.292 57 G CA -1.283 43.893 45.100 0.127 0.000 0.922 57 G HN -0.067 nan 8.290 nan 0.000 0.514 58 P HA 0.611 nan 4.420 nan 0.000 0.278 58 P C -0.292 177.006 177.300 -0.003 0.000 1.238 58 P CA -0.372 62.736 63.100 0.013 0.000 0.794 58 P CB 1.243 32.938 31.700 -0.008 0.000 0.955 59 I N 1.201 121.761 120.570 -0.017 0.000 2.582 59 I HA 0.447 4.624 4.170 0.012 0.000 0.292 59 I C -0.883 175.205 176.117 -0.047 0.000 1.066 59 I CA -1.156 60.138 61.300 -0.011 0.000 1.053 59 I CB 1.937 39.989 38.000 0.086 0.000 1.241 59 I HN 0.170 nan 8.210 nan 0.000 0.421 60 K N 6.868 127.192 120.400 -0.127 0.000 2.323 60 K HA 0.451 4.778 4.320 0.012 0.000 0.259 60 K C -1.947 174.597 176.600 -0.094 0.000 0.947 60 K CA -0.495 55.751 56.287 -0.069 0.000 0.819 60 K CB 1.130 33.583 32.500 -0.077 0.000 1.109 60 K HN 0.455 nan 8.250 nan 0.000 0.429 61 F N 2.950 123.050 119.950 0.249 0.000 2.385 61 F HA 0.286 4.821 4.527 0.014 0.000 0.360 61 F C 0.090 176.023 175.800 0.223 0.000 1.122 61 F CA -0.668 57.519 58.000 0.311 0.000 1.090 61 F CB 1.116 40.369 39.000 0.422 0.000 1.150 61 F HN 0.493 nan 8.300 nan 0.000 0.472 62 N N 2.713 121.640 118.700 0.378 0.000 2.439 62 N HA 0.276 5.023 4.740 0.012 0.000 0.243 62 N C -1.057 174.744 175.510 0.486 0.000 1.088 62 N CA -0.296 52.957 53.050 0.339 0.000 0.940 62 N CB 0.837 39.507 38.487 0.305 0.000 1.180 62 N HN 0.222 nan 8.380 nan 0.000 0.505 63 V N 2.700 122.868 119.914 0.423 0.000 2.432 63 V HA 0.135 4.263 4.120 0.012 0.000 0.271 63 V C -0.306 176.057 176.094 0.448 0.000 1.046 63 V CA -0.584 61.980 62.300 0.441 0.000 0.945 63 V CB 0.055 32.090 31.823 0.353 0.000 0.992 63 V HN 0.629 nan 8.190 nan 0.000 0.471 64 W N 3.494 124.871 121.300 0.129 0.000 2.357 64 W HA 0.422 5.088 4.660 0.011 0.000 0.317 64 W C 0.169 176.828 176.519 0.234 0.000 1.101 64 W CA -0.720 56.691 57.345 0.109 0.000 1.380 64 W CB 0.511 29.873 29.460 -0.163 0.000 1.266 64 W HN 0.525 nan 8.180 nan 0.000 0.419 65 D N 2.113 122.727 120.400 0.357 0.000 2.168 65 D HA 0.253 4.900 4.640 0.012 0.000 0.246 65 D C 0.456 176.918 176.300 0.270 0.000 1.050 65 D CA -0.215 53.951 54.000 0.277 0.000 0.857 65 D CB 1.213 42.120 40.800 0.179 0.000 1.169 65 D HN 0.234 nan 8.370 nan 0.000 0.453 66 T N 0.303 114.962 114.554 0.175 0.000 2.802 66 T HA 0.395 4.752 4.350 0.012 0.000 0.305 66 T C 0.813 175.580 174.700 0.111 0.000 1.053 66 T CA -0.387 61.763 62.100 0.082 0.000 1.058 66 T CB 1.234 70.045 68.868 -0.094 0.000 0.988 66 T HN 0.330 nan 8.240 nan 0.000 0.539 67 A N 0.047 122.937 122.820 0.116 0.000 2.684 67 A HA 0.630 4.958 4.320 0.012 0.000 0.288 67 A C 1.684 179.326 177.584 0.096 0.000 1.337 67 A CA 0.041 52.164 52.037 0.143 0.000 0.946 67 A CB -1.333 17.811 19.000 0.240 0.000 1.093 67 A HN 2.142 nan 8.150 nan 0.000 0.543 68 G N -0.097 108.723 108.800 0.034 0.000 2.157 68 G HA2 -0.339 3.629 3.960 0.012 0.000 0.248 68 G HA3 -0.339 3.629 3.960 0.012 0.000 0.248 68 G C 1.011 175.849 174.900 -0.103 0.000 0.979 68 G CA 0.447 45.554 45.100 0.012 0.000 0.650 68 G HN 0.808 nan 8.290 nan 0.000 0.529 69 Q N 0.934 120.602 119.800 -0.220 0.000 2.364 69 Q HA -0.089 4.259 4.340 0.012 0.000 0.207 69 Q C 1.889 177.420 176.000 -0.782 0.000 0.970 69 Q CA 1.613 56.977 55.803 -0.732 0.000 0.888 69 Q CB -0.390 28.085 28.738 -0.437 0.000 0.951 69 Q HN 0.755 nan 8.270 nan 0.000 0.469 70 E N 2.139 122.151 120.200 -0.313 0.000 2.333 70 E HA -0.168 4.189 4.350 0.012 0.000 0.198 70 E C 1.069 177.624 176.600 -0.075 0.000 1.007 70 E CA 0.825 57.179 56.400 -0.077 0.000 0.845 70 E CB -0.168 29.598 29.700 0.111 0.000 0.766 70 E HN 0.467 nan 8.360 nan 0.000 0.507 71 K N 0.235 120.548 120.400 -0.144 0.000 2.365 71 K HA -0.026 4.301 4.320 0.012 0.000 0.199 71 K C 0.967 177.621 176.600 0.089 0.000 1.045 71 K CA 1.197 57.493 56.287 0.014 0.000 0.962 71 K CB -0.142 32.415 32.500 0.095 0.000 0.759 71 K HN 0.316 nan 8.250 nan 0.000 0.469 72 F N -2.503 117.483 119.950 0.060 0.000 2.772 72 F HA 0.504 5.038 4.527 0.012 0.000 0.316 72 F C 0.326 176.146 175.800 0.033 0.000 1.114 72 F CA -0.769 57.256 58.000 0.042 0.000 1.191 72 F CB 0.675 39.696 39.000 0.036 0.000 1.065 72 F HN -0.101 nan 8.300 nan 0.000 0.534 73 G N -0.210 108.540 108.800 -0.083 0.000 2.333 73 G HA2 0.389 4.356 3.960 0.012 0.000 0.288 73 G HA3 0.389 4.356 3.960 0.012 0.000 0.288 73 G C -0.683 174.159 174.900 -0.096 0.000 1.286 73 G CA -0.271 44.805 45.100 -0.039 0.000 0.865 73 G HN 0.436 nan 8.290 nan 0.000 0.506 74 G N -1.310 107.446 108.800 -0.074 0.000 2.563 74 G HA2 0.595 4.562 3.960 0.012 0.000 0.283 74 G HA3 0.595 4.562 3.960 0.012 0.000 0.283 74 G C -0.076 174.827 174.900 0.004 0.000 1.309 74 G CA -0.735 44.329 45.100 -0.060 0.000 1.022 74 G HN 0.684 nan 8.290 nan 0.000 0.501 75 L N -0.222 121.052 121.223 0.084 0.000 2.334 75 L HA 0.469 4.816 4.340 0.012 0.000 0.275 75 L C 0.711 177.633 176.870 0.086 0.000 1.036 75 L CA -0.790 54.028 54.840 -0.037 0.000 0.807 75 L CB 1.558 43.405 42.059 -0.354 0.000 1.231 75 L HN 0.463 nan 8.230 nan 0.000 0.438 76 R N 0.501 121.045 120.500 0.073 0.000 2.679 76 R HA 0.038 4.385 4.340 0.012 0.000 0.269 76 R C 0.313 176.743 176.300 0.217 0.000 1.076 76 R CA -0.672 55.514 56.100 0.143 0.000 1.160 76 R CB 0.537 30.913 30.300 0.126 0.000 1.054 76 R HN 0.520 nan 8.270 nan 0.000 0.507 77 D N 1.153 121.682 120.400 0.216 0.000 2.149 77 D HA -0.116 4.531 4.640 0.012 0.000 0.198 77 D C 1.894 178.311 176.300 0.194 0.000 0.990 77 D CA 1.686 55.833 54.000 0.244 0.000 0.839 77 D CB -0.404 40.486 40.800 0.150 0.000 0.948 77 D HN 0.826 nan 8.370 nan 0.000 0.460 78 G N -0.596 108.295 108.800 0.151 0.000 2.462 78 G HA2 -0.314 3.654 3.960 0.012 0.000 0.220 78 G HA3 -0.314 3.654 3.960 0.012 0.000 0.220 78 G C 1.536 176.507 174.900 0.118 0.000 1.121 78 G CA 0.665 45.840 45.100 0.126 0.000 0.758 78 G HN 0.343 nan 8.290 nan 0.000 0.559 79 Y N 0.240 120.546 120.300 0.011 0.000 2.163 79 Y HA -0.090 4.467 4.550 0.013 0.000 0.288 79 Y C 2.434 178.160 175.900 -0.290 0.000 1.136 79 Y CA 1.462 59.519 58.100 -0.073 0.000 1.147 79 Y CB -0.080 38.265 38.460 -0.192 0.000 0.987 79 Y HN 0.229 nan 8.280 nan 0.000 0.509 80 Y N -0.218 120.097 120.300 0.025 0.000 2.395 80 Y HA 0.003 4.560 4.550 0.011 0.000 0.293 80 Y C 0.985 176.754 175.900 -0.218 0.000 1.123 80 Y CA -0.011 58.030 58.100 -0.098 0.000 1.227 80 Y CB -0.550 37.948 38.460 0.062 0.000 1.012 80 Y HN 0.015 nan 8.280 nan 0.000 0.552 81 I N 1.801 122.354 120.570 -0.029 0.000 2.775 81 I HA -0.178 3.999 4.170 0.012 0.000 0.290 81 I C 0.649 176.676 176.117 -0.150 0.000 1.203 81 I CA 0.224 61.493 61.300 -0.052 0.000 1.433 81 I CB 0.278 38.268 38.000 -0.017 0.000 1.354 81 I HN 0.397 nan 8.210 nan 0.000 0.579 82 Q N 2.830 122.577 119.800 -0.088 0.000 2.416 82 Q HA -0.223 4.124 4.340 0.012 0.000 0.235 82 Q C 0.195 176.123 176.000 -0.120 0.000 0.773 82 Q CA 1.079 56.830 55.803 -0.087 0.000 1.286 82 Q CB -2.392 26.297 28.738 -0.082 0.000 1.556 82 Q HN 0.873 nan 8.270 nan 0.000 0.650 83 A N 0.704 123.431 122.820 -0.155 0.000 2.511 83 A HA 0.174 4.501 4.320 0.012 0.000 0.242 83 A C 1.151 178.723 177.584 -0.019 0.000 1.069 83 A CA 0.643 52.598 52.037 -0.136 0.000 0.763 83 A CB 0.251 19.182 19.000 -0.116 0.000 1.001 83 A HN 0.345 nan 8.150 nan 0.000 0.498 84 Q N -0.151 119.675 119.800 0.044 0.000 2.352 84 Q HA 0.228 4.576 4.340 0.012 0.000 0.212 84 Q C 0.054 176.100 176.000 0.077 0.000 0.888 84 Q CA 0.697 56.557 55.803 0.096 0.000 0.934 84 Q CB 0.434 29.307 28.738 0.225 0.000 1.093 84 Q HN 0.998 nan 8.270 nan 0.000 0.523 85 C N -3.368 115.987 119.300 0.092 0.000 3.275 85 C HA 0.939 5.406 4.460 0.012 0.000 0.340 85 C C -1.414 173.633 174.990 0.094 0.000 1.366 85 C CA -1.050 58.025 59.018 0.095 0.000 1.227 85 C CB 1.035 28.845 27.740 0.117 0.000 1.512 85 C HN 0.149 nan 8.230 nan 0.000 0.461 86 A N 0.508 123.378 122.820 0.084 0.000 2.606 86 A HA 0.895 5.222 4.320 0.012 0.000 0.293 86 A C -1.612 175.985 177.584 0.022 0.000 1.082 86 A CA -0.539 51.543 52.037 0.075 0.000 0.685 86 A CB 1.068 20.134 19.000 0.111 0.000 1.284 86 A HN 1.140 nan 8.150 nan 0.000 0.408 87 I N 1.447 122.012 120.570 -0.009 0.000 2.436 87 I HA 0.406 4.584 4.170 0.012 0.000 0.289 87 I C -0.899 175.189 176.117 -0.048 0.000 1.010 87 I CA -0.365 60.884 61.300 -0.085 0.000 1.098 87 I CB 1.787 39.670 38.000 -0.196 0.000 1.266 87 I HN 0.493 nan 8.210 nan 0.000 0.434 88 I N 6.547 127.104 120.570 -0.022 0.000 2.321 88 I HA 0.401 4.578 4.170 0.012 0.000 0.291 88 I C -0.180 175.916 176.117 -0.037 0.000 0.998 88 I CA -0.285 61.008 61.300 -0.011 0.000 1.227 88 I CB 1.541 39.607 38.000 0.110 0.000 1.368 88 I HN 0.529 nan 8.210 nan 0.000 0.466 89 M N 7.894 127.426 119.600 -0.114 0.000 2.472 89 M HA 0.603 5.090 4.480 0.012 0.000 0.331 89 M C -1.264 175.059 176.300 0.038 0.000 1.170 89 M CA -0.476 54.748 55.300 -0.127 0.000 1.009 89 M CB 1.596 34.059 32.600 -0.230 0.000 1.672 89 M HN 0.534 nan 8.290 nan 0.000 0.453 90 F N 0.408 120.331 119.950 -0.044 0.000 2.675 90 F HA 0.735 5.266 4.527 0.006 0.000 0.324 90 F C -1.461 174.346 175.800 0.012 0.000 1.106 90 F CA -1.150 56.858 58.000 0.013 0.000 0.970 90 F CB 0.934 39.998 39.000 0.107 0.000 1.385 90 F HN 0.432 nan 8.300 nan 0.000 0.489 91 D N 1.062 121.553 120.400 0.153 0.000 2.344 91 D HA 0.260 4.908 4.640 0.012 0.000 0.239 91 D C 0.746 177.129 176.300 0.138 0.000 1.064 91 D CA -0.590 53.429 54.000 0.031 0.000 0.829 91 D CB 2.063 42.904 40.800 0.068 0.000 1.129 91 D HN 0.688 nan 8.370 nan 0.000 0.506 92 V N 2.127 122.043 119.914 0.003 0.000 3.241 92 V HA -0.045 4.083 4.120 0.012 0.000 0.269 92 V C 1.389 177.524 176.094 0.069 0.000 1.151 92 V CA 1.880 64.229 62.300 0.082 0.000 1.158 92 V CB -1.297 30.507 31.823 -0.031 0.000 0.764 92 V HN 0.682 nan 8.190 nan 0.000 0.508 93 T N -3.413 111.177 114.554 0.061 0.000 3.086 93 T HA 0.246 4.603 4.350 0.012 0.000 0.250 93 T C 0.788 175.529 174.700 0.069 0.000 1.074 93 T CA 0.613 62.746 62.100 0.055 0.000 0.988 93 T CB 0.019 68.912 68.868 0.043 0.000 0.988 93 T HN 0.504 nan 8.240 nan 0.000 0.530 94 S N 0.315 116.076 115.700 0.102 0.000 2.746 94 S HA 0.418 4.896 4.470 0.012 0.000 0.273 94 S C 0.950 175.628 174.600 0.129 0.000 1.172 94 S CA -0.905 57.357 58.200 0.102 0.000 1.116 94 S CB 0.690 63.950 63.200 0.100 0.000 1.057 94 S HN 0.367 nan 8.310 nan 0.000 0.483 95 R N 2.223 122.779 120.500 0.093 0.000 2.105 95 R HA -0.071 4.276 4.340 0.012 0.000 0.239 95 R C 2.097 178.455 176.300 0.097 0.000 1.135 95 R CA 1.467 57.622 56.100 0.092 0.000 0.967 95 R CB -0.519 29.814 30.300 0.054 0.000 0.861 95 R HN 0.550 nan 8.270 nan 0.000 0.442 96 V N 1.633 121.592 119.914 0.075 0.000 2.469 96 V HA -0.258 3.869 4.120 0.012 0.000 0.251 96 V C 2.354 178.488 176.094 0.066 0.000 1.064 96 V CA 2.584 64.916 62.300 0.053 0.000 1.066 96 V CB -0.475 31.376 31.823 0.047 0.000 0.667 96 V HN 0.619 nan 8.190 nan 0.000 0.461 97 T N -2.707 111.920 114.554 0.122 0.000 2.867 97 T HA -0.247 4.111 4.350 0.012 0.000 0.268 97 T C 1.852 176.629 174.700 0.129 0.000 1.057 97 T CA 1.799 63.998 62.100 0.166 0.000 1.136 97 T CB -0.661 68.342 68.868 0.226 0.000 0.874 97 T HN 0.631 nan 8.240 nan 0.000 0.466 98 Y N 2.142 122.382 120.300 -0.100 0.000 2.263 98 Y HA 0.151 4.707 4.550 0.010 0.000 0.292 98 Y C 2.202 177.920 175.900 -0.304 0.000 1.130 98 Y CA 1.017 58.842 58.100 -0.460 0.000 1.179 98 Y CB -0.159 37.886 38.460 -0.691 0.000 0.998 98 Y HN -0.055 nan 8.280 nan 0.000 0.532 99 K N 0.523 120.792 120.400 -0.219 0.000 2.280 99 K HA -0.108 4.220 4.320 0.012 0.000 0.202 99 K C 1.205 177.642 176.600 -0.272 0.000 1.047 99 K CA 0.929 57.063 56.287 -0.256 0.000 0.942 99 K CB -0.407 32.036 32.500 -0.095 0.000 0.739 99 K HN 0.413 nan 8.250 nan 0.000 0.457 100 N N 0.405 118.997 118.700 -0.180 0.000 2.412 100 N HA -0.041 4.706 4.740 0.012 0.000 0.184 100 N C 1.580 177.020 175.510 -0.117 0.000 1.101 100 N CA 0.147 53.121 53.050 -0.127 0.000 0.881 100 N CB 0.155 38.653 38.487 0.018 0.000 0.969 100 N HN -0.122 nan 8.380 nan 0.000 0.459 101 V N 2.081 121.830 119.914 -0.275 0.000 2.332 101 V HA -0.167 3.960 4.120 0.012 0.000 0.248 101 V C -0.642 175.125 176.094 -0.544 0.000 1.055 101 V CA 1.810 63.906 62.300 -0.340 0.000 1.038 101 V CB -1.190 30.247 31.823 -0.644 0.000 0.651 101 V HN 0.196 nan 8.190 nan 0.000 0.450 102 P HA -0.124 nan 4.420 nan 0.000 0.216 102 P C 1.173 178.369 177.300 -0.174 0.000 1.150 102 P CA 1.582 64.353 63.100 -0.548 0.000 0.837 102 P CB -0.212 31.283 31.700 -0.342 0.000 0.786 103 N N -1.821 116.746 118.700 -0.222 0.000 2.142 103 N HA -0.161 4.587 4.740 0.012 0.000 0.186 103 N C 1.610 176.981 175.510 -0.231 0.000 1.023 103 N CA 0.899 53.799 53.050 -0.250 0.000 0.852 103 N CB -0.521 37.733 38.487 -0.388 0.000 0.998 103 N HN 0.213 nan 8.380 nan 0.000 0.424 104 W N 0.858 122.117 121.300 -0.067 0.000 2.358 104 W HA -0.120 4.545 4.660 0.008 0.000 0.303 104 W C 2.575 179.099 176.519 0.010 0.000 1.208 104 W CA 0.783 58.123 57.345 -0.008 0.000 1.274 104 W CB -0.451 29.011 29.460 0.004 0.000 1.138 104 W HN 0.268 nan 8.180 nan 0.000 0.515 105 H N 0.887 120.052 119.070 0.158 0.000 2.353 105 H HA -0.159 4.404 4.556 0.013 0.000 0.300 105 H C 2.367 177.740 175.328 0.075 0.000 1.090 105 H CA 2.039 58.179 56.048 0.154 0.000 1.327 105 H CB -0.148 29.785 29.762 0.285 0.000 1.383 105 H HN 0.111 nan 8.280 nan 0.000 0.508 106 R N 0.313 120.870 120.500 0.094 0.000 2.083 106 R HA -0.132 4.216 4.340 0.012 0.000 0.237 106 R C 1.702 177.928 176.300 -0.123 0.000 1.137 106 R CA 2.001 58.098 56.100 -0.005 0.000 0.951 106 R CB -0.069 30.230 30.300 -0.002 0.000 0.851 106 R HN 0.318 nan 8.270 nan 0.000 0.434 107 D N 0.724 121.042 120.400 -0.137 0.000 2.117 107 D HA -0.169 4.478 4.640 0.012 0.000 0.197 107 D C 1.848 177.855 176.300 -0.488 0.000 0.987 107 D CA 0.866 54.733 54.000 -0.222 0.000 0.829 107 D CB -0.291 40.438 40.800 -0.118 0.000 0.961 107 D HN 0.175 nan 8.370 nan 0.000 0.460 108 L N 1.028 121.982 121.223 -0.448 0.000 1.976 108 L HA -0.144 4.203 4.340 0.012 0.000 0.209 108 L C 2.282 178.917 176.870 -0.391 0.000 1.071 108 L CA 1.607 56.119 54.840 -0.547 0.000 0.746 108 L CB -0.748 41.210 42.059 -0.169 0.000 0.890 108 L HN 0.086 nan 8.230 nan 0.000 0.432 109 V N -2.504 117.206 119.914 -0.340 0.000 3.041 109 V HA -0.077 4.050 4.120 0.012 0.000 0.260 109 V C 2.574 178.565 176.094 -0.171 0.000 1.105 109 V CA 1.419 63.567 62.300 -0.254 0.000 1.125 109 V CB -1.071 30.571 31.823 -0.303 0.000 0.730 109 V HN 0.558 nan 8.190 nan 0.000 0.479 110 R N 0.220 120.612 120.500 -0.181 0.000 2.105 110 R HA -0.081 4.266 4.340 0.012 0.000 0.239 110 R C 1.995 178.232 176.300 -0.106 0.000 1.135 110 R CA 2.085 58.112 56.100 -0.123 0.000 0.967 110 R CB -0.140 30.090 30.300 -0.116 0.000 0.861 110 R HN 0.552 nan 8.270 nan 0.000 0.442 111 V N -0.854 118.971 119.914 -0.149 0.000 2.825 111 V HA -0.021 4.106 4.120 0.012 0.000 0.246 111 V C 0.565 176.623 176.094 -0.060 0.000 1.068 111 V CA 0.628 62.879 62.300 -0.083 0.000 1.088 111 V CB 0.678 32.471 31.823 -0.050 0.000 0.733 111 V HN 0.307 nan 8.190 nan 0.000 0.468 112 C N 2.397 121.643 119.300 -0.090 0.000 2.647 112 C HA 0.434 4.902 4.460 0.012 0.000 0.273 112 C C 0.395 175.350 174.990 -0.058 0.000 1.088 112 C CA -1.361 57.624 59.018 -0.054 0.000 1.529 112 C CB -0.908 26.809 27.740 -0.038 0.000 1.810 112 C HN 0.637 nan 8.230 nan 0.000 0.422 113 E N 1.126 121.302 120.200 -0.040 0.000 2.316 113 E HA 0.247 4.605 4.350 0.012 0.000 0.275 113 E C 0.382 176.976 176.600 -0.011 0.000 1.029 113 E CA -0.295 56.086 56.400 -0.031 0.000 0.871 113 E CB 0.355 30.042 29.700 -0.022 0.000 1.022 113 E HN 0.466 nan 8.360 nan 0.000 0.418 114 N N 0.764 119.464 118.700 0.001 0.000 2.741 114 N HA -0.193 4.555 4.740 0.012 0.000 0.250 114 N C -0.488 175.038 175.510 0.027 0.000 1.115 114 N CA 1.057 54.120 53.050 0.021 0.000 0.724 114 N CB -1.414 37.082 38.487 0.015 0.000 1.090 114 N HN 0.720 nan 8.380 nan 0.000 0.558 115 I N -2.415 118.172 120.570 0.027 0.000 2.662 115 I HA 0.561 4.738 4.170 0.012 0.000 0.291 115 I C -1.734 174.430 176.117 0.078 0.000 1.046 115 I CA -1.793 59.530 61.300 0.038 0.000 1.361 115 I CB 0.592 38.613 38.000 0.035 0.000 1.429 115 I HN -0.121 nan 8.210 nan 0.000 0.558 116 P HA 0.394 nan 4.420 nan 0.000 0.271 116 P C -0.836 176.607 177.300 0.238 0.000 1.216 116 P CA 0.209 63.418 63.100 0.182 0.000 0.771 116 P CB 0.754 32.496 31.700 0.069 0.000 0.864 117 I N 2.062 122.819 120.570 0.311 0.000 2.569 117 I HA 0.301 4.479 4.170 0.012 0.000 0.290 117 I C -0.547 175.612 176.117 0.070 0.000 1.088 117 I CA -1.139 60.273 61.300 0.187 0.000 1.047 117 I CB 2.523 40.641 38.000 0.196 0.000 1.237 117 I HN -0.037 nan 8.210 nan 0.000 0.421 118 V N 5.999 125.897 119.914 -0.027 0.000 2.483 118 V HA 0.403 4.531 4.120 0.012 0.000 0.295 118 V C -0.368 175.655 176.094 -0.119 0.000 1.035 118 V CA -0.715 61.465 62.300 -0.200 0.000 0.896 118 V CB 2.031 33.718 31.823 -0.226 0.000 0.986 118 V HN 0.425 nan 8.190 nan 0.000 0.447 119 L N 5.338 126.498 121.223 -0.105 0.000 2.275 119 L HA 0.624 4.971 4.340 0.012 0.000 0.288 119 L C -0.505 176.295 176.870 -0.118 0.000 1.046 119 L CA 0.405 55.276 54.840 0.053 0.000 0.805 119 L CB 0.907 43.140 42.059 0.289 0.000 1.193 119 L HN 0.785 nan 8.230 nan 0.000 0.426 120 C N 3.692 122.898 119.300 -0.156 0.000 2.441 120 C HA 0.762 5.229 4.460 0.012 0.000 0.318 120 C C 0.567 175.228 174.990 -0.547 0.000 1.222 120 C CA -0.874 57.883 59.018 -0.436 0.000 1.474 120 C CB 0.933 28.355 27.740 -0.529 0.000 2.125 120 C HN 0.987 nan 8.230 nan 0.000 0.479 121 G N 2.843 111.251 108.800 -0.654 0.000 2.428 121 G HA2 0.421 4.388 3.960 0.012 0.000 0.320 121 G HA3 0.421 4.388 3.960 0.012 0.000 0.320 121 G C -0.528 174.036 174.900 -0.561 0.000 1.098 121 G CA -0.008 44.431 45.100 -1.103 0.000 0.984 121 G HN 0.719 nan 8.290 nan 0.000 0.444 122 N N 1.251 119.650 118.700 -0.503 0.000 2.458 122 N HA 0.310 5.058 4.740 0.012 0.000 0.271 122 N C 0.643 176.074 175.510 -0.132 0.000 1.210 122 N CA -0.466 52.434 53.050 -0.251 0.000 0.978 122 N CB 0.533 38.889 38.487 -0.218 0.000 1.206 122 N HN 0.537 nan 8.380 nan 0.000 0.536 123 K N -0.814 119.567 120.400 -0.033 0.000 3.338 123 K HA -0.115 4.212 4.320 0.012 0.000 0.292 123 K C 0.644 177.257 176.600 0.022 0.000 1.268 123 K CA 0.741 57.035 56.287 0.011 0.000 0.853 123 K CB -2.495 30.008 32.500 0.005 0.000 1.342 123 K HN 0.420 nan 8.250 nan 0.000 0.501 124 V N -1.335 118.601 119.914 0.036 0.000 3.444 124 V HA -0.144 3.983 4.120 0.012 0.000 0.271 124 V C 1.929 178.095 176.094 0.119 0.000 1.188 124 V CA 1.738 64.072 62.300 0.057 0.000 1.168 124 V CB -0.346 31.512 31.823 0.059 0.000 0.810 124 V HN 0.389 nan 8.190 nan 0.000 0.500 125 D N 0.868 121.314 120.400 0.077 0.000 2.312 125 D HA -0.054 4.593 4.640 0.012 0.000 0.211 125 D C 0.889 177.223 176.300 0.056 0.000 0.964 125 D CA 0.286 54.317 54.000 0.053 0.000 0.877 125 D CB -0.061 40.767 40.800 0.046 0.000 0.924 125 D HN 0.545 nan 8.370 nan 0.000 0.515 126 I N 1.483 122.090 120.570 0.063 0.000 2.416 126 I HA -0.016 4.161 4.170 0.012 0.000 0.288 126 I C 1.615 177.775 176.117 0.071 0.000 1.051 126 I CA -0.531 60.802 61.300 0.054 0.000 1.375 126 I CB 1.540 39.567 38.000 0.045 0.000 1.407 126 I HN -0.214 nan 8.210 nan 0.000 0.516 127 K N 4.467 124.901 120.400 0.056 0.000 2.032 127 K HA -0.214 4.113 4.320 0.012 0.000 0.209 127 K C 0.756 177.400 176.600 0.073 0.000 1.048 127 K CA 1.592 57.915 56.287 0.060 0.000 0.927 127 K CB -0.148 32.372 32.500 0.034 0.000 0.712 127 K HN 0.543 nan 8.250 nan 0.000 0.441 128 D N 0.988 121.421 120.400 0.055 0.000 2.551 128 D HA 0.010 4.658 4.640 0.012 0.000 0.223 128 D C -0.792 175.538 176.300 0.050 0.000 1.144 128 D CA -0.032 53.997 54.000 0.049 0.000 1.025 128 D CB -0.241 40.581 40.800 0.037 0.000 1.085 128 D HN 0.131 nan 8.370 nan 0.000 0.506 129 R N 2.384 122.921 120.500 0.062 0.000 2.340 129 R HA 0.135 4.483 4.340 0.012 0.000 0.300 129 R C 0.854 177.166 176.300 0.019 0.000 1.069 129 R CA -0.405 55.716 56.100 0.034 0.000 0.984 129 R CB 0.676 30.989 30.300 0.022 0.000 1.003 129 R HN 0.075 nan 8.270 nan 0.000 0.459 130 K N 2.713 123.121 120.400 0.013 0.000 2.244 130 K HA 0.113 4.440 4.320 0.012 0.000 0.200 130 K C 0.142 176.732 176.600 -0.016 0.000 1.052 130 K CA 0.594 56.887 56.287 0.010 0.000 0.980 130 K CB 0.512 33.028 32.500 0.026 0.000 0.838 130 K HN 0.336 nan 8.250 nan 0.000 0.481 131 V N 4.172 124.076 119.914 -0.017 0.000 2.304 131 V HA 0.188 4.315 4.120 0.012 0.000 0.269 131 V C 0.036 176.063 176.094 -0.111 0.000 1.036 131 V CA -0.565 61.690 62.300 -0.076 0.000 0.840 131 V CB 0.687 32.496 31.823 -0.023 0.000 1.036 131 V HN 0.094 nan 8.190 nan 0.000 0.466 132 K N 2.729 123.048 120.400 -0.135 0.000 2.132 132 K HA 0.688 5.015 4.320 0.012 0.000 0.241 132 K C 1.427 177.928 176.600 -0.165 0.000 1.000 132 K CA -0.215 55.991 56.287 -0.135 0.000 0.911 132 K CB 1.414 33.872 32.500 -0.069 0.000 1.093 132 K HN 0.476 nan 8.250 nan 0.000 0.460 133 A N 1.360 124.099 122.820 -0.134 0.000 1.958 133 A HA -0.253 4.075 4.320 0.012 0.000 0.221 133 A C 2.100 179.604 177.584 -0.134 0.000 1.178 133 A CA 1.967 53.922 52.037 -0.136 0.000 0.642 133 A CB -0.490 18.477 19.000 -0.055 0.000 0.816 133 A HN 0.835 nan 8.150 nan 0.000 0.453 134 K N -0.393 119.948 120.400 -0.097 0.000 2.152 134 K HA -0.113 4.215 4.320 0.012 0.000 0.206 134 K C 1.688 178.223 176.600 -0.109 0.000 1.048 134 K CA 1.632 57.869 56.287 -0.084 0.000 0.933 134 K CB -0.129 32.337 32.500 -0.057 0.000 0.721 134 K HN 0.465 nan 8.250 nan 0.000 0.447 135 S N 0.198 115.802 115.700 -0.160 0.000 2.548 135 S HA 0.171 4.648 4.470 0.012 0.000 0.215 135 S C 0.497 174.915 174.600 -0.305 0.000 0.976 135 S CA -0.059 58.023 58.200 -0.197 0.000 0.908 135 S CB 0.220 63.285 63.200 -0.226 0.000 0.781 135 S HN 0.186 nan 8.310 nan 0.000 0.519 136 I N 2.818 123.186 120.570 -0.336 0.000 2.269 136 I HA 0.123 4.300 4.170 0.012 0.000 0.293 136 I C 0.797 176.893 176.117 -0.036 0.000 1.106 136 I CA -0.224 60.844 61.300 -0.386 0.000 1.248 136 I CB 0.861 38.501 38.000 -0.601 0.000 1.444 136 I HN 0.046 nan 8.210 nan 0.000 0.497 137 V N 2.322 122.307 119.914 0.118 0.000 3.485 137 V HA 0.092 4.220 4.120 0.012 0.000 0.280 137 V C 1.546 177.652 176.094 0.019 0.000 1.495 137 V CA 0.090 62.404 62.300 0.024 0.000 1.018 137 V CB -0.428 31.382 31.823 -0.022 0.000 0.818 137 V HN 0.576 nan 8.190 nan 0.000 0.436 138 F N 3.885 123.903 119.950 0.113 0.000 2.161 138 F HA -0.180 4.354 4.527 0.013 0.000 0.300 138 F C 2.655 178.421 175.800 -0.057 0.000 1.089 138 F CA 2.510 60.497 58.000 -0.021 0.000 1.282 138 F CB -0.243 38.694 39.000 -0.105 0.000 1.010 138 F HN 0.535 nan 8.300 nan 0.000 0.485 139 H N -0.118 118.908 119.070 -0.074 0.000 2.456 139 H HA -0.057 4.505 4.556 0.011 0.000 0.296 139 H C 2.037 177.212 175.328 -0.254 0.000 1.079 139 H CA 1.369 57.319 56.048 -0.164 0.000 1.322 139 H CB -0.886 28.861 29.762 -0.025 0.000 1.388 139 H HN 0.328 nan 8.280 nan 0.000 0.538 140 R N 0.706 120.794 120.500 -0.687 0.000 2.062 140 R HA -0.017 4.330 4.340 0.012 0.000 0.231 140 R C 2.185 178.281 176.300 -0.339 0.000 1.136 140 R CA 0.796 56.588 56.100 -0.514 0.000 0.948 140 R CB 0.048 30.049 30.300 -0.499 0.000 0.845 140 R HN 0.157 nan 8.270 nan 0.000 0.430 141 K N 0.693 120.871 120.400 -0.369 0.000 2.439 141 K HA -0.031 4.296 4.320 0.012 0.000 0.197 141 K C 1.267 177.674 176.600 -0.323 0.000 1.041 141 K CA 0.846 56.950 56.287 -0.306 0.000 0.970 141 K CB 0.248 32.571 32.500 -0.294 0.000 0.773 141 K HN 0.049 nan 8.250 nan 0.000 0.479 142 K N 0.106 120.247 120.400 -0.432 0.000 2.358 142 K HA 0.112 4.439 4.320 0.012 0.000 0.200 142 K C -0.323 176.184 176.600 -0.155 0.000 1.030 142 K CA -0.111 55.954 56.287 -0.369 0.000 1.097 142 K CB 0.113 32.166 32.500 -0.745 0.000 0.862 142 K HN 0.174 nan 8.250 nan 0.000 0.534 143 N N 1.182 119.804 118.700 -0.130 0.000 2.747 143 N HA -0.179 4.569 4.740 0.012 0.000 0.249 143 N C -0.821 174.708 175.510 0.032 0.000 1.107 143 N CA 0.181 53.218 53.050 -0.021 0.000 0.707 143 N CB -1.574 36.932 38.487 0.032 0.000 1.054 143 N HN 0.161 nan 8.380 nan 0.000 0.555 144 L N -0.294 120.918 121.223 -0.017 0.000 2.375 144 L HA 0.432 4.780 4.340 0.012 0.000 0.271 144 L C 0.799 177.553 176.870 -0.193 0.000 1.107 144 L CA -0.736 54.078 54.840 -0.043 0.000 0.806 144 L CB 0.801 42.893 42.059 0.054 0.000 1.146 144 L HN 0.071 nan 8.230 nan 0.000 0.447 145 Q N 1.414 120.825 119.800 -0.648 0.000 2.259 145 Q HA 0.237 4.585 4.340 0.012 0.000 0.249 145 Q C -1.486 174.095 176.000 -0.697 0.000 0.914 145 Q CA -0.106 55.146 55.803 -0.918 0.000 0.904 145 Q CB 1.111 28.601 28.738 -2.079 0.000 1.213 145 Q HN 0.408 nan 8.270 nan 0.000 0.428 146 Y N 3.837 123.635 120.300 -0.837 0.000 2.377 146 Y HA 0.562 5.120 4.550 0.013 0.000 0.339 146 Y C -1.762 173.590 175.900 -0.913 0.000 1.011 146 Y CA -0.719 56.903 58.100 -0.797 0.000 1.093 146 Y CB 0.978 38.807 38.460 -1.052 0.000 1.201 146 Y HN 0.690 nan 8.280 nan 0.000 0.455 147 Y N 2.918 122.325 120.300 -1.488 0.000 2.492 147 Y HA 0.274 4.831 4.550 0.011 0.000 0.346 147 Y C -0.580 174.553 175.900 -1.278 0.000 0.997 147 Y CA -1.443 55.994 58.100 -1.105 0.000 1.025 147 Y CB 1.352 39.434 38.460 -0.630 0.000 1.263 147 Y HN 0.556 nan 8.280 nan 0.000 0.454 148 D N 3.549 123.693 120.400 -0.426 0.000 2.389 148 D HA 0.398 5.046 4.640 0.012 0.000 0.247 148 D C -0.245 175.994 176.300 -0.101 0.000 1.128 148 D CA 0.441 54.370 54.000 -0.118 0.000 0.884 148 D CB 0.694 41.611 40.800 0.195 0.000 1.194 148 D HN 0.561 nan 8.370 nan 0.000 0.441 149 I N -2.062 118.457 120.570 -0.084 0.000 2.969 149 I HA 0.575 4.752 4.170 0.012 0.000 0.307 149 I C -0.764 175.447 176.117 0.157 0.000 1.149 149 I CA -0.899 60.398 61.300 -0.004 0.000 1.008 149 I CB 2.457 40.350 38.000 -0.177 0.000 1.232 149 I HN 0.135 nan 8.210 nan 0.000 0.435 150 S N 2.882 118.759 115.700 0.295 0.000 2.774 150 S HA 0.677 5.154 4.470 0.012 0.000 0.297 150 S C 0.630 175.397 174.600 0.279 0.000 1.143 150 S CA 0.051 58.395 58.200 0.240 0.000 1.090 150 S CB 1.435 64.776 63.200 0.236 0.000 1.019 150 S HN 0.990 nan 8.310 nan 0.000 0.482 151 A N 5.565 128.550 122.820 0.276 0.000 1.908 151 A HA -0.037 4.291 4.320 0.012 0.000 0.218 151 A C 2.095 179.807 177.584 0.212 0.000 1.181 151 A CA 1.193 53.446 52.037 0.361 0.000 0.627 151 A CB -0.376 18.842 19.000 0.364 0.000 0.818 151 A HN 0.732 nan 8.150 nan 0.000 0.445 152 K N 0.436 120.927 120.400 0.151 0.000 2.283 152 K HA -0.059 4.268 4.320 0.012 0.000 0.202 152 K C 1.766 178.419 176.600 0.088 0.000 1.048 152 K CA 1.409 57.754 56.287 0.097 0.000 0.948 152 K CB -0.249 32.297 32.500 0.076 0.000 0.742 152 K HN 0.676 nan 8.250 nan 0.000 0.458 153 S N -0.166 115.608 115.700 0.124 0.000 2.559 153 S HA 0.086 4.563 4.470 0.012 0.000 0.226 153 S C 0.297 174.985 174.600 0.148 0.000 1.000 153 S CA -0.379 57.892 58.200 0.117 0.000 0.948 153 S CB 0.053 63.325 63.200 0.119 0.000 0.870 153 S HN 0.142 nan 8.310 nan 0.000 0.497 154 N N 0.170 118.971 118.700 0.168 0.000 2.778 154 N HA -0.215 4.533 4.740 0.012 0.000 0.249 154 N C -0.438 175.246 175.510 0.290 0.000 1.069 154 N CA 1.055 54.220 53.050 0.191 0.000 0.831 154 N CB -2.101 36.420 38.487 0.057 0.000 1.142 154 N HN 0.743 nan 8.380 nan 0.000 0.573 155 Y N 2.355 122.758 120.300 0.171 0.000 2.569 155 Y HA 0.144 4.701 4.550 0.012 0.000 0.332 155 Y C 1.014 177.012 175.900 0.164 0.000 1.120 155 Y CA 0.099 58.286 58.100 0.146 0.000 1.416 155 Y CB 0.086 38.614 38.460 0.114 0.000 1.210 155 Y HN 0.145 nan 8.280 nan 0.000 0.528 156 N N 3.948 122.399 118.700 -0.415 0.000 2.741 156 N HA -0.328 4.419 4.740 0.012 0.000 0.251 156 N C 0.635 176.093 175.510 -0.087 0.000 1.112 156 N CA 1.289 54.082 53.050 -0.429 0.000 0.750 156 N CB -1.948 36.098 38.487 -0.735 0.000 1.119 156 N HN 0.806 nan 8.380 nan 0.000 0.561 157 F N 2.060 122.042 119.950 0.052 0.000 2.091 157 F HA -0.232 4.301 4.527 0.011 0.000 0.299 157 F C 2.350 178.359 175.800 0.347 0.000 1.103 157 F CA 2.313 60.466 58.000 0.255 0.000 1.228 157 F CB 0.131 39.234 39.000 0.171 0.000 0.984 157 F HN 0.240 nan 8.300 nan 0.000 0.477 158 E N 0.701 121.068 120.200 0.279 0.000 2.371 158 E HA -0.135 4.222 4.350 0.012 0.000 0.194 158 E C 1.762 178.405 176.600 0.073 0.000 1.012 158 E CA 0.681 57.288 56.400 0.346 0.000 0.860 158 E CB -0.607 29.408 29.700 0.525 0.000 0.811 158 E HN 0.462 nan 8.360 nan 0.000 0.502 159 K N 0.768 121.026 120.400 -0.236 0.000 2.032 159 K HA -0.076 4.252 4.320 0.012 0.000 0.209 159 K C -0.490 175.771 176.600 -0.564 0.000 1.048 159 K CA 1.663 57.584 56.287 -0.610 0.000 0.927 159 K CB -0.949 30.792 32.500 -1.265 0.000 0.712 159 K HN 0.206 nan 8.250 nan 0.000 0.441 160 P HA -0.130 nan 4.420 nan 0.000 0.216 160 P C 1.124 178.179 177.300 -0.409 0.000 1.153 160 P CA 1.303 64.159 63.100 -0.408 0.000 0.848 160 P CB -0.086 31.227 31.700 -0.645 0.000 0.787 161 F N -1.157 118.586 119.950 -0.345 0.000 2.186 161 F HA -0.086 4.449 4.527 0.013 0.000 0.299 161 F C 2.240 177.927 175.800 -0.189 0.000 1.090 161 F CA 0.777 58.460 58.000 -0.527 0.000 1.307 161 F CB -1.493 36.930 39.000 -0.962 0.000 1.019 161 F HN -0.158 nan 8.300 nan 0.000 0.489 162 L N -0.903 120.267 121.223 -0.087 0.000 2.056 162 L HA -0.163 4.185 4.340 0.012 0.000 0.207 162 L C 2.122 178.911 176.870 -0.135 0.000 1.078 162 L CA 1.600 56.172 54.840 -0.447 0.000 0.749 162 L CB -1.028 40.599 42.059 -0.719 0.000 0.901 162 L HN 0.306 nan 8.230 nan 0.000 0.433 163 W N -0.076 121.121 121.300 -0.172 0.000 2.355 163 W HA -0.210 4.460 4.660 0.016 0.000 0.309 163 W C 2.257 178.737 176.519 -0.064 0.000 1.206 163 W CA 2.118 59.420 57.345 -0.071 0.000 1.284 163 W CB -0.191 29.293 29.460 0.039 0.000 1.145 163 W HN 0.117 nan 8.180 nan 0.000 0.502 164 L N 0.280 121.589 121.223 0.144 0.000 2.046 164 L HA -0.211 4.137 4.340 0.012 0.000 0.208 164 L C 2.730 179.575 176.870 -0.043 0.000 1.077 164 L CA 1.441 56.291 54.840 0.016 0.000 0.747 164 L CB -1.464 40.617 42.059 0.035 0.000 0.896 164 L HN 0.087 nan 8.230 nan 0.000 0.432 165 A N 0.172 123.076 122.820 0.140 0.000 1.908 165 A HA -0.235 4.092 4.320 0.012 0.000 0.218 165 A C 2.383 179.917 177.584 -0.084 0.000 1.181 165 A CA 1.709 53.819 52.037 0.121 0.000 0.627 165 A CB -0.518 18.663 19.000 0.303 0.000 0.818 165 A HN 0.331 nan 8.150 nan 0.000 0.445 166 R N -0.645 119.753 120.500 -0.170 0.000 2.081 166 R HA -0.086 4.261 4.340 0.012 0.000 0.235 166 R C 2.110 178.238 176.300 -0.286 0.000 1.131 166 R CA 1.377 57.345 56.100 -0.221 0.000 0.960 166 R CB -0.169 29.968 30.300 -0.270 0.000 0.856 166 R HN 0.315 nan 8.270 nan 0.000 0.436 167 K N 0.716 120.855 120.400 -0.435 0.000 2.062 167 K HA -0.057 4.271 4.320 0.012 0.000 0.205 167 K C 2.138 178.573 176.600 -0.275 0.000 1.051 167 K CA 1.072 57.101 56.287 -0.430 0.000 0.941 167 K CB -0.217 31.900 32.500 -0.639 0.000 0.719 167 K HN 0.204 nan 8.250 nan 0.000 0.440 168 L N 0.732 121.779 121.223 -0.293 0.000 2.093 168 L HA -0.106 4.242 4.340 0.012 0.000 0.208 168 L C 2.025 178.806 176.870 -0.148 0.000 1.085 168 L CA 0.667 55.316 54.840 -0.317 0.000 0.755 168 L CB -0.201 41.393 42.059 -0.776 0.000 0.904 168 L HN 0.067 nan 8.230 nan 0.000 0.435 169 I N -0.485 120.025 120.570 -0.100 0.000 3.603 169 I HA 0.108 4.285 4.170 0.012 0.000 0.297 169 I C 1.547 177.652 176.117 -0.020 0.000 1.269 169 I CA 0.887 62.190 61.300 0.005 0.000 1.361 169 I CB -1.114 36.909 38.000 0.038 0.000 1.063 169 I HN 0.397 nan 8.210 nan 0.000 0.448 170 G N 2.349 111.108 108.800 -0.068 0.000 2.198 170 G HA2 -0.239 3.728 3.960 0.012 0.000 0.257 170 G HA3 -0.239 3.728 3.960 0.012 0.000 0.257 170 G C -0.081 174.786 174.900 -0.055 0.000 1.042 170 G CA 0.427 45.488 45.100 -0.066 0.000 0.791 170 G HN 0.400 nan 8.290 nan 0.000 0.502 171 D N -0.421 119.940 120.400 -0.065 0.000 2.420 171 D HA 0.494 5.141 4.640 0.012 0.000 0.255 171 D C -1.266 174.994 176.300 -0.068 0.000 1.185 171 D CA -2.076 51.896 54.000 -0.047 0.000 0.904 171 D CB 1.469 42.258 40.800 -0.018 0.000 1.102 171 D HN 0.061 nan 8.370 nan 0.000 0.534 172 P HA 0.046 nan 4.420 nan 0.000 0.230 172 P C 0.551 177.822 177.300 -0.049 0.000 1.158 172 P CA 0.530 63.587 63.100 -0.072 0.000 0.769 172 P CB 0.371 32.039 31.700 -0.052 0.000 0.807 173 N N -0.939 117.742 118.700 -0.032 0.000 2.230 173 N HA 0.060 4.807 4.740 0.012 0.000 0.202 173 N C 0.333 175.834 175.510 -0.015 0.000 1.119 173 N CA -0.250 52.789 53.050 -0.017 0.000 0.851 173 N CB 0.147 38.632 38.487 -0.003 0.000 0.990 173 N HN 0.155 nan 8.380 nan 0.000 0.497 174 L N 2.162 123.368 121.223 -0.027 0.000 2.525 174 L HA -0.021 4.326 4.340 0.012 0.000 0.278 174 L C 0.205 177.048 176.870 -0.045 0.000 1.218 174 L CA 0.841 55.674 54.840 -0.012 0.000 0.878 174 L CB 0.381 42.431 42.059 -0.015 0.000 1.127 174 L HN -0.001 nan 8.230 nan 0.000 0.492 175 E N 3.826 124.035 120.200 0.014 0.000 2.343 175 E HA 0.343 4.701 4.350 0.012 0.000 0.270 175 E C -1.311 175.399 176.600 0.184 0.000 0.895 175 E CA -0.618 55.786 56.400 0.007 0.000 0.767 175 E CB 1.557 31.287 29.700 0.051 0.000 1.248 175 E HN 0.232 nan 8.360 nan 0.000 0.440 176 F N 1.408 121.424 119.950 0.110 0.000 2.424 176 F HA 0.057 4.591 4.527 0.012 0.000 0.356 176 F C 1.623 177.505 175.800 0.136 0.000 1.110 176 F CA -1.044 57.049 58.000 0.156 0.000 1.161 176 F CB 0.722 39.840 39.000 0.197 0.000 1.115 176 F HN 0.242 nan 8.300 nan 0.000 0.507 177 V N 0.703 120.814 119.914 0.328 0.000 3.235 177 V HA 0.557 4.684 4.120 0.012 0.000 0.259 177 V C 0.616 176.807 176.094 0.162 0.000 1.133 177 V CA 0.725 63.145 62.300 0.200 0.000 1.128 177 V CB -0.734 31.181 31.823 0.153 0.000 0.757 177 V HN 0.687 nan 8.190 nan 0.000 0.469 178 A N 0.311 123.242 122.820 0.186 0.000 2.547 178 A HA 0.752 5.080 4.320 0.012 0.000 0.297 178 A C -0.662 177.007 177.584 0.141 0.000 1.056 178 A CA -0.704 51.408 52.037 0.125 0.000 0.688 178 A CB 1.403 20.441 19.000 0.063 0.000 1.282 178 A HN 0.092 nan 8.150 nan 0.000 0.400 179 M N 3.298 122.964 119.600 0.109 0.000 2.233 179 M HA 0.273 4.760 4.480 0.012 0.000 0.350 179 M C -1.815 174.473 176.300 -0.019 0.000 1.176 179 M CA -1.721 53.636 55.300 0.095 0.000 1.150 179 M CB -0.089 32.564 32.600 0.087 0.000 1.530 179 M HN 0.575 nan 8.290 nan 0.000 0.459 180 P HA 0.148 nan 4.420 nan 0.000 0.269 180 P C -0.901 176.203 177.300 -0.326 0.000 1.217 180 P CA -0.366 62.535 63.100 -0.332 0.000 0.783 180 P CB 0.226 31.516 31.700 -0.683 0.000 0.898 181 A N 3.087 125.696 122.820 -0.352 0.000 2.484 181 A HA 0.323 4.650 4.320 0.012 0.000 0.268 181 A C 0.274 177.630 177.584 -0.380 0.000 1.114 181 A CA -0.073 51.790 52.037 -0.291 0.000 0.780 181 A CB -0.799 18.065 19.000 -0.226 0.000 1.061 181 A HN 0.484 nan 8.150 nan 0.000 0.505 182 L N 2.175 123.214 121.223 -0.307 0.000 2.342 182 L HA 0.611 4.958 4.340 0.012 0.000 0.271 182 L C 0.839 177.572 176.870 -0.229 0.000 1.008 182 L CA -0.907 53.725 54.840 -0.348 0.000 0.818 182 L CB 1.808 43.634 42.059 -0.388 0.000 1.296 182 L HN 0.785 nan 8.230 nan 0.000 0.427 183 A N 3.793 126.487 122.820 -0.209 0.000 2.567 183 A HA 0.301 4.628 4.320 0.012 0.000 0.240 183 A C -2.182 175.336 177.584 -0.109 0.000 1.053 183 A CA -0.660 51.298 52.037 -0.131 0.000 0.755 183 A CB -0.790 18.148 19.000 -0.103 0.000 0.978 183 A HN 0.397 nan 8.150 nan 0.000 0.507 184 P HA 0.217 nan 4.420 nan 0.000 0.269 184 P C -2.627 174.653 177.300 -0.034 0.000 1.215 184 P CA -1.241 61.826 63.100 -0.054 0.000 0.780 184 P CB -0.539 31.136 31.700 -0.042 0.000 0.898 185 P HA 0.048 nan 4.420 nan 0.000 0.264 185 P C 0.618 177.922 177.300 0.007 0.000 1.193 185 P CA 0.555 63.659 63.100 0.007 0.000 0.763 185 P CB 0.270 31.984 31.700 0.024 0.000 0.810 186 E N 1.024 121.233 120.200 0.015 0.000 2.318 186 E HA 0.053 4.410 4.350 0.012 0.000 0.193 186 E C 0.528 177.139 176.600 0.018 0.000 0.998 186 E CA 0.381 56.789 56.400 0.014 0.000 0.859 186 E CB 0.314 30.025 29.700 0.018 0.000 0.812 186 E HN 0.351 nan 8.360 nan 0.000 0.492 187 V N -2.133 117.796 119.914 0.026 0.000 3.007 187 V HA 0.461 4.588 4.120 0.012 0.000 0.311 187 V C -0.309 175.800 176.094 0.025 0.000 1.120 187 V CA -1.198 61.116 62.300 0.023 0.000 0.980 187 V CB 2.046 33.885 31.823 0.027 0.000 1.033 187 V HN -0.254 nan 8.190 nan 0.000 0.429 188 V N 4.278 124.201 119.914 0.015 0.000 2.461 188 V HA 0.382 4.510 4.120 0.012 0.000 0.275 188 V C 0.414 176.507 176.094 -0.000 0.000 1.047 188 V CA -0.166 62.141 62.300 0.012 0.000 0.955 188 V CB 1.152 32.977 31.823 0.004 0.000 0.988 188 V HN 1.007 nan 8.190 nan 0.000 0.471 189 M N 4.548 124.146 119.600 -0.002 0.000 2.194 189 M HA 0.239 4.726 4.480 0.012 0.000 0.347 189 M C -0.026 176.223 176.300 -0.084 0.000 1.439 189 M CA -0.095 55.168 55.300 -0.062 0.000 1.131 189 M CB 0.055 32.588 32.600 -0.111 0.000 1.733 189 M HN 0.724 nan 8.290 nan 0.000 0.467 190 D N 6.871 127.212 120.400 -0.099 0.000 2.434 190 D HA 0.100 4.747 4.640 0.012 0.000 0.252 190 D C -1.849 174.380 176.300 -0.118 0.000 1.185 190 D CA -0.965 52.979 54.000 -0.093 0.000 0.886 190 D CB 1.095 41.837 40.800 -0.097 0.000 1.148 190 D HN 0.436 nan 8.370 nan 0.000 0.483 191 P HA -0.122 nan 4.420 nan 0.000 0.217 191 P C 0.834 178.093 177.300 -0.069 0.000 1.150 191 P CA 1.176 64.245 63.100 -0.051 0.000 0.832 191 P CB 0.119 31.810 31.700 -0.016 0.000 0.787 192 A N -0.615 122.157 122.820 -0.080 0.000 1.898 192 A HA -0.160 4.167 4.320 0.012 0.000 0.216 192 A C 2.144 179.638 177.584 -0.150 0.000 1.181 192 A CA 1.365 53.348 52.037 -0.089 0.000 0.620 192 A CB -1.638 17.315 19.000 -0.078 0.000 0.819 192 A HN 0.146 nan 8.150 nan 0.000 0.442 193 L N -0.206 120.887 121.223 -0.217 0.000 2.046 193 L HA -0.064 4.283 4.340 0.012 0.000 0.208 193 L C 2.725 179.314 176.870 -0.468 0.000 1.077 193 L CA 2.077 56.673 54.840 -0.407 0.000 0.747 193 L CB -0.745 41.067 42.059 -0.413 0.000 0.896 193 L HN 0.359 nan 8.230 nan 0.000 0.432 194 A N -0.462 122.181 122.820 -0.295 0.000 1.883 194 A HA -0.201 4.126 4.320 0.012 0.000 0.217 194 A C 2.460 180.052 177.584 0.013 0.000 1.186 194 A CA 2.120 54.048 52.037 -0.183 0.000 0.624 194 A CB -1.271 17.601 19.000 -0.214 0.000 0.822 194 A HN 0.569 nan 8.150 nan 0.000 0.444 195 A N -0.922 121.895 122.820 -0.006 0.000 1.902 195 A HA -0.231 4.097 4.320 0.012 0.000 0.217 195 A C 2.234 179.858 177.584 0.067 0.000 1.181 195 A CA 1.863 53.930 52.037 0.050 0.000 0.623 195 A CB -0.601 18.408 19.000 0.015 0.000 0.818 195 A HN 0.700 nan 8.150 nan 0.000 0.443 196 Q N -1.627 118.161 119.800 -0.019 0.000 2.050 196 Q HA -0.223 4.124 4.340 0.012 0.000 0.202 196 Q C 1.849 177.946 176.000 0.161 0.000 0.980 196 Q CA 1.864 57.679 55.803 0.022 0.000 0.840 196 Q CB -0.317 28.357 28.738 -0.107 0.000 0.898 196 Q HN 0.677 nan 8.270 nan 0.000 0.424 197 Y N 1.355 121.707 120.300 0.087 0.000 2.224 197 Y HA -0.174 4.382 4.550 0.011 0.000 0.289 197 Y C 2.101 178.082 175.900 0.135 0.000 1.146 197 Y CA 1.395 59.555 58.100 0.100 0.000 1.182 197 Y CB -0.462 38.053 38.460 0.093 0.000 0.983 197 Y HN 0.302 nan 8.280 nan 0.000 0.524 198 E N -1.372 119.019 120.200 0.318 0.000 2.072 198 E HA -0.236 4.121 4.350 0.012 0.000 0.191 198 E C 1.995 178.719 176.600 0.208 0.000 0.985 198 E CA 1.304 57.857 56.400 0.254 0.000 0.801 198 E CB -0.304 29.539 29.700 0.238 0.000 0.750 198 E HN 0.516 nan 8.360 nan 0.000 0.452 199 H N 1.251 120.392 119.070 0.119 0.000 2.321 199 H HA -0.130 4.433 4.556 0.012 0.000 0.300 199 H C 1.427 176.807 175.328 0.086 0.000 1.087 199 H CA 1.988 58.087 56.048 0.085 0.000 1.319 199 H CB -0.048 29.751 29.762 0.063 0.000 1.379 199 H HN 0.059 nan 8.280 nan 0.000 0.501 200 D N 0.147 120.585 120.400 0.063 0.000 2.149 200 D HA -0.150 4.498 4.640 0.012 0.000 0.198 200 D C 2.422 178.704 176.300 -0.030 0.000 0.990 200 D CA 1.137 55.138 54.000 0.000 0.000 0.839 200 D CB -0.335 40.541 40.800 0.127 0.000 0.948 200 D HN 0.409 nan 8.370 nan 0.000 0.460 201 L N 0.637 121.879 121.223 0.032 0.000 2.093 201 L HA -0.144 4.204 4.340 0.012 0.000 0.208 201 L C 2.339 179.202 176.870 -0.011 0.000 1.085 201 L CA 1.107 55.963 54.840 0.026 0.000 0.755 201 L CB -0.279 41.839 42.059 0.098 0.000 0.904 201 L HN 0.010 nan 8.230 nan 0.000 0.435 202 E N -0.482 119.698 120.200 -0.033 0.000 2.051 202 E HA -0.192 4.166 4.350 0.012 0.000 0.192 202 E C 2.271 178.814 176.600 -0.095 0.000 0.991 202 E CA 1.336 57.707 56.400 -0.047 0.000 0.799 202 E CB -0.073 29.607 29.700 -0.034 0.000 0.748 202 E HN 0.248 nan 8.360 nan 0.000 0.449 203 V N 1.358 121.156 119.914 -0.193 0.000 2.343 203 V HA -0.272 3.856 4.120 0.012 0.000 0.247 203 V C 2.309 178.348 176.094 -0.092 0.000 1.051 203 V CA 1.823 64.022 62.300 -0.169 0.000 1.036 203 V CB -0.698 30.980 31.823 -0.242 0.000 0.654 203 V HN 0.320 nan 8.190 nan 0.000 0.451 204 A N -0.602 122.170 122.820 -0.079 0.000 1.902 204 A HA -0.293 4.035 4.320 0.012 0.000 0.217 204 A C 2.174 179.730 177.584 -0.047 0.000 1.181 204 A CA 2.120 54.123 52.037 -0.057 0.000 0.623 204 A CB -0.534 18.433 19.000 -0.054 0.000 0.818 204 A HN 0.520 nan 8.150 nan 0.000 0.443 205 Q N 0.051 119.831 119.800 -0.033 0.000 2.124 205 Q HA -0.122 4.225 4.340 0.012 0.000 0.202 205 Q C 2.001 177.980 176.000 -0.036 0.000 0.977 205 Q CA 2.379 58.168 55.803 -0.024 0.000 0.850 205 Q CB -0.647 28.091 28.738 -0.000 0.000 0.901 205 Q HN 0.738 nan 8.270 nan 0.000 0.429 206 T N -3.680 110.854 114.554 -0.034 0.000 3.160 206 T HA 0.157 4.515 4.350 0.012 0.000 0.257 206 T C 0.390 175.069 174.700 -0.035 0.000 1.147 206 T CA 0.424 62.506 62.100 -0.030 0.000 1.064 206 T CB -0.378 68.476 68.868 -0.023 0.000 0.949 206 T HN 0.262 nan 8.240 nan 0.000 0.526 207 T N 0.000 114.529 114.554 -0.042 0.000 3.816 207 T HA 0.000 4.357 4.350 0.012 0.000 0.228 207 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 207 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 207 T HN 0.000 nan 8.240 nan 0.000 0.658