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 3odh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIKRIEVLI NNGSVPGIPM ILNEIQDAIK TVSWPEGNNS FVINPVRKGN DATA SEQUENCE GVKPIKNSCM RHLHQKGWAL EHPVRIKAEM RPGPLDAVKM IGGKAFALEW DATA SEQUENCE ETGNISSSHR AINKMVMGML ERVIIGGVLI LPSRDMYNYL TDRVGNFREL DATA SEQUENCE EPYFSVWRQF NLKDAYLAIV EIEHDSVDAQ VSLIPKGTDG RAIR 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.539 32.600 -0.101 0.000 1.302 2 K N 1.120 121.505 120.400 -0.025 0.000 2.123 2 K HA 0.814 5.098 4.320 -0.060 0.000 0.248 2 K C -1.073 175.489 176.600 -0.064 0.000 0.969 2 K CA -0.768 55.497 56.287 -0.036 0.000 0.882 2 K CB 1.757 34.236 32.500 -0.035 0.000 1.080 2 K HN 0.619 nan 8.250 nan 0.000 0.441 3 I N 2.616 123.153 120.570 -0.055 0.000 2.312 3 I HA 0.065 4.200 4.170 -0.060 0.000 0.291 3 I C 1.118 177.184 176.117 -0.087 0.000 1.031 3 I CA -0.350 60.908 61.300 -0.069 0.000 1.293 3 I CB 1.338 39.311 38.000 -0.045 0.000 1.403 3 I HN 0.857 nan 8.210 nan 0.000 0.484 4 K N 6.133 126.459 120.400 -0.124 0.000 2.137 4 K HA 0.108 4.392 4.320 -0.060 0.000 0.202 4 K C 0.603 177.114 176.600 -0.149 0.000 1.052 4 K CA 0.684 56.887 56.287 -0.141 0.000 0.961 4 K CB 0.465 32.857 32.500 -0.180 0.000 0.741 4 K HN 0.603 nan 8.250 nan 0.000 0.452 5 R N 0.181 120.574 120.500 -0.178 0.000 2.633 5 R HA 0.275 4.579 4.340 -0.060 0.000 0.255 5 R C -1.875 174.343 176.300 -0.137 0.000 1.106 5 R CA -0.500 55.487 56.100 -0.188 0.000 0.959 5 R CB 0.889 30.986 30.300 -0.338 0.000 1.259 5 R HN 0.014 nan 8.270 nan 0.000 0.453 6 I N 2.903 123.443 120.570 -0.051 0.000 2.389 6 I HA 0.325 4.459 4.170 -0.060 0.000 0.288 6 I C -0.646 175.502 176.117 0.050 0.000 0.999 6 I CA -0.764 60.545 61.300 0.015 0.000 1.129 6 I CB 1.964 39.992 38.000 0.046 0.000 1.288 6 I HN 0.633 nan 8.210 nan 0.000 0.444 7 E N 6.251 126.510 120.200 0.098 0.000 2.149 7 E HA 0.341 4.655 4.350 -0.060 0.000 0.255 7 E C -1.232 175.344 176.600 -0.039 0.000 0.888 7 E CA -0.545 55.914 56.400 0.099 0.000 0.742 7 E CB 1.330 31.207 29.700 0.295 0.000 1.164 7 E HN 0.363 nan 8.360 nan 0.000 0.422 8 V N 6.707 126.592 119.914 -0.048 0.000 2.572 8 V HA 0.022 4.106 4.120 -0.060 0.000 0.291 8 V C 1.170 177.162 176.094 -0.171 0.000 1.039 8 V CA 0.321 62.526 62.300 -0.159 0.000 1.055 8 V CB 0.808 32.580 31.823 -0.085 0.000 0.969 8 V HN 0.867 nan 8.190 nan 0.000 0.482 9 L N 5.018 126.094 121.223 -0.245 0.000 2.388 9 L HA 0.415 4.719 4.340 -0.060 0.000 0.209 9 L C 0.274 177.091 176.870 -0.090 0.000 1.061 9 L CA 0.751 55.492 54.840 -0.165 0.000 0.834 9 L CB 0.332 42.281 42.059 -0.184 0.000 1.029 9 L HN 0.454 nan 8.230 nan 0.000 0.473 10 I N -0.302 120.176 120.570 -0.153 0.000 2.619 10 I HA 0.262 4.396 4.170 -0.060 0.000 0.292 10 I C -1.095 174.967 176.117 -0.091 0.000 1.100 10 I CA -0.489 60.768 61.300 -0.072 0.000 1.043 10 I CB 2.244 40.224 38.000 -0.034 0.000 1.239 10 I HN -0.081 nan 8.210 nan 0.000 0.420 11 N N 4.673 123.381 118.700 0.014 0.000 2.732 11 N HA 0.348 5.053 4.740 -0.060 0.000 0.247 11 N C -1.879 173.684 175.510 0.089 0.000 1.305 11 N CA -0.572 52.535 53.050 0.096 0.000 0.762 11 N CB 0.797 39.353 38.487 0.115 0.000 1.361 11 N HN 0.637 nan 8.380 nan 0.000 0.545 12 N N 0.754 119.507 118.700 0.089 0.000 2.272 12 N HA 0.738 5.442 4.740 -0.060 0.000 0.305 12 N C 0.496 176.047 175.510 0.067 0.000 1.103 12 N CA -0.483 52.608 53.050 0.068 0.000 0.791 12 N CB 1.858 40.378 38.487 0.055 0.000 1.356 12 N HN 0.492 nan 8.380 nan 0.000 0.486 13 G N 1.021 109.852 108.800 0.053 0.000 2.566 13 G HA2 -0.282 3.642 3.960 -0.060 0.000 0.280 13 G HA3 -0.282 3.642 3.960 -0.060 0.000 0.280 13 G C -0.502 174.425 174.900 0.046 0.000 1.225 13 G CA 0.209 45.335 45.100 0.043 0.000 0.966 13 G HN 1.034 nan 8.290 nan 0.000 0.560 14 S N -1.285 114.438 115.700 0.038 0.000 2.519 14 S HA 0.691 5.125 4.470 -0.060 0.000 0.309 14 S C -0.815 173.806 174.600 0.035 0.000 1.100 14 S CA -0.079 58.142 58.200 0.033 0.000 1.059 14 S CB 2.236 65.448 63.200 0.020 0.000 1.008 14 S HN 1.591 nan 8.310 nan 0.000 0.478 15 V N 3.331 123.268 119.914 0.037 0.000 2.419 15 V HA 0.742 4.826 4.120 -0.060 0.000 0.287 15 V C -0.981 175.117 176.094 0.006 0.000 1.017 15 V CA -0.820 61.506 62.300 0.042 0.000 0.844 15 V CB 0.794 32.670 31.823 0.088 0.000 1.011 15 V HN 1.026 nan 8.190 nan 0.000 0.429 16 P HA 0.616 nan 4.420 nan 0.000 0.276 16 P C 0.936 178.200 177.300 -0.061 0.000 1.252 16 P CA 0.340 63.422 63.100 -0.030 0.000 0.802 16 P CB 0.995 32.678 31.700 -0.027 0.000 1.035 17 G N -0.457 108.292 108.800 -0.086 0.000 2.179 17 G HA2 -0.248 3.676 3.960 -0.060 0.000 0.260 17 G HA3 -0.248 3.676 3.960 -0.060 0.000 0.260 17 G C 1.038 175.826 174.900 -0.187 0.000 0.977 17 G CA 0.554 45.580 45.100 -0.124 0.000 0.641 17 G HN 0.515 nan 8.290 nan 0.000 0.533 18 I N 1.414 121.854 120.570 -0.216 0.000 2.151 18 I HA -0.118 4.016 4.170 -0.060 0.000 0.243 18 I C 0.562 176.551 176.117 -0.212 0.000 1.080 18 I CA 2.003 63.113 61.300 -0.317 0.000 1.339 18 I CB -2.184 35.537 38.000 -0.464 0.000 1.039 18 I HN 0.168 nan 8.210 nan 0.000 0.409 19 P HA -0.151 nan 4.420 nan 0.000 0.216 19 P C 2.135 179.396 177.300 -0.064 0.000 1.153 19 P CA 1.232 64.288 63.100 -0.074 0.000 0.848 19 P CB -0.170 31.501 31.700 -0.049 0.000 0.787 20 M N -0.723 118.832 119.600 -0.075 0.000 2.065 20 M HA -0.161 4.283 4.480 -0.060 0.000 0.259 20 M C 1.992 178.261 176.300 -0.050 0.000 1.069 20 M CA 2.008 57.275 55.300 -0.056 0.000 1.110 20 M CB -1.190 31.372 32.600 -0.063 0.000 1.328 20 M HN -0.120 nan 8.290 nan 0.000 0.405 21 I N 0.737 121.234 120.570 -0.122 0.000 2.127 21 I HA -0.381 3.753 4.170 -0.060 0.000 0.241 21 I C 2.450 178.547 176.117 -0.035 0.000 1.075 21 I CA 1.320 62.553 61.300 -0.113 0.000 1.334 21 I CB -0.410 37.310 38.000 -0.467 0.000 1.040 21 I HN 0.347 nan 8.210 nan 0.000 0.405 22 L N 0.277 121.459 121.223 -0.068 0.000 2.129 22 L HA -0.271 4.033 4.340 -0.060 0.000 0.212 22 L C 2.215 179.092 176.870 0.011 0.000 1.087 22 L CA 1.582 56.420 54.840 -0.003 0.000 0.757 22 L CB -0.812 41.252 42.059 0.009 0.000 0.896 22 L HN 0.406 nan 8.230 nan 0.000 0.434 23 N N 0.246 118.950 118.700 0.007 0.000 2.135 23 N HA -0.212 4.492 4.740 -0.060 0.000 0.186 23 N C 1.788 177.324 175.510 0.043 0.000 1.027 23 N CA 1.280 54.342 53.050 0.020 0.000 0.849 23 N CB 0.043 38.539 38.487 0.016 0.000 1.002 23 N HN 0.200 nan 8.380 nan 0.000 0.425 24 E N -0.155 120.091 120.200 0.077 0.000 2.085 24 E HA -0.163 4.152 4.350 -0.060 0.000 0.194 24 E C 1.907 178.558 176.600 0.086 0.000 0.994 24 E CA 1.268 57.753 56.400 0.141 0.000 0.801 24 E CB -0.129 29.709 29.700 0.228 0.000 0.743 24 E HN 0.450 nan 8.360 nan 0.000 0.453 25 I N 0.568 121.151 120.570 0.021 0.000 2.286 25 I HA -0.307 3.827 4.170 -0.060 0.000 0.248 25 I C 2.725 178.831 176.117 -0.019 0.000 1.115 25 I CA 1.261 62.533 61.300 -0.047 0.000 1.392 25 I CB -0.247 37.731 38.000 -0.038 0.000 1.065 25 I HN 0.237 nan 8.210 nan 0.000 0.418 26 Q N 0.963 120.760 119.800 -0.005 0.000 2.079 26 Q HA -0.242 4.062 4.340 -0.060 0.000 0.200 26 Q C 1.710 177.683 176.000 -0.045 0.000 0.974 26 Q CA 1.884 57.678 55.803 -0.015 0.000 0.840 26 Q CB 0.069 28.802 28.738 -0.007 0.000 0.898 26 Q HN 0.387 nan 8.270 nan 0.000 0.430 27 D N 0.296 120.664 120.400 -0.053 0.000 2.149 27 D HA -0.166 4.438 4.640 -0.060 0.000 0.198 27 D C 1.700 177.781 176.300 -0.364 0.000 0.990 27 D CA 1.408 55.315 54.000 -0.155 0.000 0.839 27 D CB -0.300 40.457 40.800 -0.072 0.000 0.948 27 D HN 0.446 nan 8.370 nan 0.000 0.460 28 A N 0.631 123.298 122.820 -0.255 0.000 1.877 28 A HA -0.133 4.151 4.320 -0.060 0.000 0.216 28 A C 2.386 179.910 177.584 -0.101 0.000 1.186 28 A CA 0.949 52.865 52.037 -0.202 0.000 0.620 28 A CB -0.740 18.254 19.000 -0.010 0.000 0.822 28 A HN 0.198 nan 8.150 nan 0.000 0.443 29 I N 0.119 120.673 120.570 -0.028 0.000 2.226 29 I HA -0.266 3.868 4.170 -0.060 0.000 0.245 29 I C 3.079 179.204 176.117 0.013 0.000 1.100 29 I CA 1.709 63.035 61.300 0.043 0.000 1.374 29 I CB -0.388 37.640 38.000 0.047 0.000 1.057 29 I HN 0.430 nan 8.210 nan 0.000 0.413 30 K N 0.751 121.130 120.400 -0.036 0.000 2.103 30 K HA -0.225 4.059 4.320 -0.060 0.000 0.207 30 K C 2.067 178.664 176.600 -0.005 0.000 1.048 30 K CA 2.080 58.355 56.287 -0.021 0.000 0.930 30 K CB -2.018 30.456 32.500 -0.044 0.000 0.716 30 K HN 0.633 nan 8.250 nan 0.000 0.444 31 T N -1.463 113.056 114.554 -0.058 0.000 2.929 31 T HA 0.022 4.336 4.350 -0.060 0.000 0.271 31 T C 0.977 175.721 174.700 0.072 0.000 1.085 31 T CA 0.706 62.795 62.100 -0.019 0.000 1.125 31 T CB -0.647 68.182 68.868 -0.065 0.000 0.874 31 T HN 0.131 nan 8.240 nan 0.000 0.494 32 V N 2.529 122.512 119.914 0.114 0.000 2.479 32 V HA 0.396 4.480 4.120 -0.060 0.000 0.281 32 V C 0.180 176.537 176.094 0.439 0.000 1.031 32 V CA -0.276 62.162 62.300 0.231 0.000 1.038 32 V CB 0.551 32.492 31.823 0.198 0.000 0.981 32 V HN 0.519 nan 8.190 nan 0.000 0.478 33 S N 4.572 120.555 115.700 0.472 0.000 2.595 33 S HA 0.705 5.139 4.470 -0.060 0.000 0.281 33 S C -1.285 173.439 174.600 0.207 0.000 1.117 33 S CA -0.700 57.711 58.200 0.353 0.000 0.873 33 S CB 2.461 65.742 63.200 0.135 0.000 1.108 33 S HN 0.816 nan 8.310 nan 0.000 0.477 34 W N 2.415 123.463 121.300 -0.420 0.000 3.425 34 W HA 0.351 4.976 4.660 -0.058 0.000 0.318 34 W C -3.415 172.900 176.519 -0.338 0.000 1.201 34 W CA -2.003 55.012 57.345 -0.551 0.000 1.212 34 W CB 1.668 30.435 29.460 -1.155 0.000 1.355 34 W HN 0.403 nan 8.180 nan 0.000 0.515 35 P HA -0.022 nan 4.420 nan 0.000 0.268 35 P C -0.558 176.290 177.300 -0.753 0.000 1.208 35 P CA 0.699 63.001 63.100 -1.329 0.000 0.777 35 P CB 0.569 31.770 31.700 -0.831 0.000 0.875 36 E N 0.784 120.509 120.200 -0.791 0.000 2.652 36 E HA 0.157 4.471 4.350 -0.060 0.000 0.255 36 E C 1.290 177.750 176.600 -0.233 0.000 0.952 36 E CA 1.549 57.765 56.400 -0.306 0.000 0.947 36 E CB -0.514 29.065 29.700 -0.202 0.000 0.912 36 E HN 0.771 nan 8.360 nan 0.000 0.489 37 G N 2.852 111.577 108.800 -0.125 0.000 2.232 37 G HA2 -0.282 3.642 3.960 -0.060 0.000 0.226 37 G HA3 -0.282 3.642 3.960 -0.060 0.000 0.226 37 G C 0.418 175.267 174.900 -0.086 0.000 0.996 37 G CA -0.025 45.017 45.100 -0.095 0.000 0.626 37 G HN 0.537 nan 8.290 nan 0.000 0.509 38 N N 1.366 119.999 118.700 -0.113 0.000 2.371 38 N HA 0.240 4.944 4.740 -0.060 0.000 0.243 38 N C 1.389 176.888 175.510 -0.020 0.000 1.287 38 N CA 0.462 53.465 53.050 -0.078 0.000 0.911 38 N CB 0.364 38.785 38.487 -0.111 0.000 1.142 38 N HN 0.426 nan 8.380 nan 0.000 0.451 39 N N -1.512 117.185 118.700 -0.004 0.000 2.230 39 N HA 0.044 4.748 4.740 -0.060 0.000 0.202 39 N C -0.589 174.950 175.510 0.049 0.000 1.119 39 N CA -0.304 52.759 53.050 0.020 0.000 0.851 39 N CB -0.129 38.365 38.487 0.012 0.000 0.990 39 N HN 0.387 nan 8.380 nan 0.000 0.497 40 S N -1.338 114.401 115.700 0.066 0.000 2.720 40 S HA 0.567 5.001 4.470 -0.060 0.000 0.287 40 S C -1.389 173.324 174.600 0.188 0.000 1.168 40 S CA -1.022 57.254 58.200 0.127 0.000 0.832 40 S CB 0.855 64.123 63.200 0.114 0.000 1.166 40 S HN 0.002 nan 8.310 nan 0.000 0.493 41 F N 2.089 122.119 119.950 0.133 0.000 2.313 41 F HA 0.606 5.099 4.527 -0.057 0.000 0.369 41 F C -0.728 175.200 175.800 0.213 0.000 1.109 41 F CA -0.548 57.574 58.000 0.203 0.000 1.132 41 F CB 0.653 39.779 39.000 0.210 0.000 1.291 41 F HN 0.477 nan 8.300 nan 0.000 0.496 42 V N 7.730 127.685 119.914 0.068 0.000 2.394 42 V HA 0.389 4.473 4.120 -0.060 0.000 0.282 42 V C 0.048 176.176 176.094 0.057 0.000 1.031 42 V CA -0.788 61.575 62.300 0.104 0.000 0.881 42 V CB 1.511 33.363 31.823 0.048 0.000 0.982 42 V HN 0.660 nan 8.190 nan 0.000 0.451 43 I N 3.522 124.128 120.570 0.060 0.000 2.693 43 I HA 0.478 4.613 4.170 -0.060 0.000 0.303 43 I C -0.074 175.953 176.117 -0.149 0.000 1.025 43 I CA -0.700 60.578 61.300 -0.036 0.000 1.086 43 I CB 1.954 39.971 38.000 0.028 0.000 1.268 43 I HN 0.599 nan 8.210 nan 0.000 0.440 44 N N 7.597 126.203 118.700 -0.156 0.000 2.411 44 N HA 0.244 4.948 4.740 -0.060 0.000 0.259 44 N C -2.192 173.063 175.510 -0.425 0.000 1.103 44 N CA -1.627 51.302 53.050 -0.203 0.000 0.954 44 N CB 1.215 39.642 38.487 -0.101 0.000 1.085 44 N HN 0.283 nan 8.380 nan 0.000 0.485 45 P HA 0.039 nan 4.420 nan 0.000 0.237 45 P C -0.368 176.624 177.300 -0.513 0.000 1.723 45 P CA -0.051 62.332 63.100 -1.194 0.000 0.882 45 P CB -0.127 31.050 31.700 -0.872 0.000 1.810 46 V N 1.417 121.181 119.914 -0.249 0.000 2.432 46 V HA 0.156 4.240 4.120 -0.060 0.000 0.271 46 V C 1.312 177.479 176.094 0.123 0.000 1.046 46 V CA -0.632 61.649 62.300 -0.031 0.000 0.945 46 V CB 0.482 32.284 31.823 -0.036 0.000 0.992 46 V HN 0.233 nan 8.190 nan 0.000 0.471 47 R N 5.878 126.475 120.500 0.162 0.000 2.502 47 R HA 0.017 4.322 4.340 -0.060 0.000 0.292 47 R C 0.598 176.931 176.300 0.056 0.000 0.998 47 R CA 0.020 56.210 56.100 0.149 0.000 1.056 47 R CB 0.062 30.419 30.300 0.095 0.000 0.939 47 R HN 0.691 nan 8.270 nan 0.000 0.411 48 K N 1.797 122.203 120.400 0.011 0.000 3.130 48 K HA -0.203 4.081 4.320 -0.060 0.000 0.282 48 K C 0.710 177.297 176.600 -0.021 0.000 1.145 48 K CA 1.126 57.384 56.287 -0.048 0.000 0.831 48 K CB -1.973 30.494 32.500 -0.056 0.000 1.226 48 K HN 0.929 nan 8.250 nan 0.000 0.478 49 G N 0.109 108.914 108.800 0.009 0.000 2.603 49 G HA2 -0.061 3.864 3.960 -0.060 0.000 0.214 49 G HA3 -0.061 3.864 3.960 -0.060 0.000 0.214 49 G C 0.434 175.316 174.900 -0.029 0.000 1.140 49 G CA -0.079 45.016 45.100 -0.008 0.000 0.800 49 G HN 0.242 nan 8.290 nan 0.000 0.533 50 N N 0.808 119.487 118.700 -0.036 0.000 2.392 50 N HA 0.368 5.072 4.740 -0.060 0.000 0.283 50 N C 0.384 175.851 175.510 -0.072 0.000 1.003 50 N CA -0.281 52.723 53.050 -0.077 0.000 0.892 50 N CB 2.046 40.478 38.487 -0.091 0.000 1.193 50 N HN 0.097 nan 8.380 nan 0.000 0.487 51 G N -0.130 108.621 108.800 -0.082 0.000 2.716 51 G HA2 0.230 4.154 3.960 -0.060 0.000 0.251 51 G HA3 0.230 4.154 3.960 -0.060 0.000 0.251 51 G C 1.093 175.959 174.900 -0.057 0.000 1.224 51 G CA -0.282 44.783 45.100 -0.058 0.000 0.891 51 G HN 0.395 nan 8.290 nan 0.000 0.561 52 V N -2.295 117.614 119.914 -0.008 0.000 3.562 52 V HA 0.319 4.404 4.120 -0.060 0.000 0.270 52 V C 2.030 178.164 176.094 0.067 0.000 1.418 52 V CA 1.016 63.341 62.300 0.043 0.000 1.033 52 V CB -0.223 31.650 31.823 0.083 0.000 0.820 52 V HN 0.692 nan 8.190 nan 0.000 0.441 53 K N 1.701 122.124 120.400 0.039 0.000 2.044 53 K HA -0.104 4.181 4.320 -0.060 0.000 0.210 53 K C -0.455 176.166 176.600 0.036 0.000 1.049 53 K CA 2.436 58.749 56.287 0.043 0.000 0.927 53 K CB -0.970 31.548 32.500 0.030 0.000 0.713 53 K HN 0.513 nan 8.250 nan 0.000 0.443 54 P HA -0.009 nan 4.420 nan 0.000 0.236 54 P C 0.870 178.221 177.300 0.084 0.000 1.177 54 P CA 0.741 63.887 63.100 0.075 0.000 0.773 54 P CB 0.049 31.844 31.700 0.159 0.000 0.878 55 I N 0.944 121.579 120.570 0.109 0.000 2.286 55 I HA -0.263 3.871 4.170 -0.060 0.000 0.248 55 I C 2.298 178.371 176.117 -0.074 0.000 1.115 55 I CA 1.518 62.932 61.300 0.189 0.000 1.392 55 I CB -0.722 37.461 38.000 0.305 0.000 1.065 55 I HN 0.084 nan 8.210 nan 0.000 0.418 56 K N 0.821 120.976 120.400 -0.408 0.000 2.362 56 K HA -0.122 4.162 4.320 -0.060 0.000 0.200 56 K C 1.541 177.762 176.600 -0.631 0.000 1.046 56 K CA 1.156 56.723 56.287 -1.200 0.000 0.952 56 K CB -0.338 31.348 32.500 -1.355 0.000 0.753 56 K HN 0.224 nan 8.250 nan 0.000 0.466 57 N N 1.672 120.205 118.700 -0.278 0.000 2.018 57 N HA -0.153 4.551 4.740 -0.060 0.000 0.196 57 N C 1.753 177.191 175.510 -0.121 0.000 1.043 57 N CA 2.031 54.990 53.050 -0.151 0.000 0.856 57 N CB -0.660 37.803 38.487 -0.040 0.000 1.042 57 N HN 0.225 nan 8.380 nan 0.000 0.423 58 S N -0.170 115.490 115.700 -0.067 0.000 2.402 58 S HA -0.115 4.319 4.470 -0.060 0.000 0.229 58 S C 2.244 176.826 174.600 -0.030 0.000 1.021 58 S CA 0.775 58.966 58.200 -0.016 0.000 0.974 58 S CB -0.535 62.685 63.200 0.032 0.000 0.800 58 S HN 0.545 nan 8.310 nan 0.000 0.484 59 C N 2.129 121.357 119.300 -0.121 0.000 2.436 59 C HA -0.058 4.366 4.460 -0.060 0.000 0.277 59 C C 2.599 177.528 174.990 -0.102 0.000 1.241 59 C CA 0.872 59.823 59.018 -0.111 0.000 1.721 59 C CB -1.145 26.476 27.740 -0.199 0.000 2.043 59 C HN 0.434 nan 8.230 nan 0.000 0.472 60 M N 0.371 119.861 119.600 -0.184 0.000 2.229 60 M HA -0.033 4.411 4.480 -0.060 0.000 0.264 60 M C 2.256 178.540 176.300 -0.027 0.000 1.063 60 M CA 1.216 56.442 55.300 -0.123 0.000 1.114 60 M CB -1.579 30.924 32.600 -0.162 0.000 1.387 60 M HN 0.448 nan 8.290 nan 0.000 0.420 61 R N -0.749 119.743 120.500 -0.014 0.000 2.075 61 R HA -0.162 4.142 4.340 -0.060 0.000 0.232 61 R C 2.167 178.526 176.300 0.099 0.000 1.126 61 R CA 1.567 57.696 56.100 0.047 0.000 0.963 61 R CB -0.605 29.716 30.300 0.034 0.000 0.858 61 R HN 0.444 nan 8.270 nan 0.000 0.435 62 H N 0.484 119.552 119.070 -0.003 0.000 2.387 62 H HA -0.018 4.502 4.556 -0.060 0.000 0.299 62 H C 2.070 177.406 175.328 0.013 0.000 1.090 62 H CA 1.707 57.759 56.048 0.006 0.000 1.332 62 H CB -0.134 29.618 29.762 -0.016 0.000 1.386 62 H HN 0.078 nan 8.280 nan 0.000 0.516 63 L N -0.966 120.263 121.223 0.010 0.000 2.017 63 L HA -0.182 4.123 4.340 -0.060 0.000 0.208 63 L C 2.473 179.440 176.870 0.161 0.000 1.073 63 L CA 1.706 56.489 54.840 -0.095 0.000 0.745 63 L CB -0.625 41.190 42.059 -0.407 0.000 0.894 63 L HN 0.387 nan 8.230 nan 0.000 0.432 64 H N 0.107 119.216 119.070 0.064 0.000 2.387 64 H HA -0.186 4.334 4.556 -0.060 0.000 0.299 64 H C 2.330 177.690 175.328 0.052 0.000 1.099 64 H CA 1.729 57.834 56.048 0.094 0.000 1.315 64 H CB 0.104 29.900 29.762 0.056 0.000 1.380 64 H HN 0.307 nan 8.280 nan 0.000 0.513 65 Q N -0.342 119.458 119.800 -0.000 0.000 2.167 65 Q HA -0.073 4.231 4.340 -0.060 0.000 0.202 65 Q C 1.051 176.976 176.000 -0.125 0.000 0.970 65 Q CA 0.997 56.744 55.803 -0.093 0.000 0.855 65 Q CB 0.301 28.977 28.738 -0.103 0.000 0.911 65 Q HN 0.272 nan 8.270 nan 0.000 0.438 66 K N -0.731 119.615 120.400 -0.089 0.000 2.446 66 K HA 0.157 4.441 4.320 -0.060 0.000 0.203 66 K C 0.559 177.195 176.600 0.059 0.000 1.027 66 K CA 0.600 56.876 56.287 -0.018 0.000 1.166 66 K CB 1.014 33.525 32.500 0.019 0.000 0.869 66 K HN 0.334 nan 8.250 nan 0.000 0.504 67 G N 0.781 109.575 108.800 -0.011 0.000 2.157 67 G HA2 -0.208 3.716 3.960 -0.060 0.000 0.239 67 G HA3 -0.208 3.716 3.960 -0.060 0.000 0.239 67 G C -0.451 174.424 174.900 -0.043 0.000 0.982 67 G CA -0.438 44.614 45.100 -0.080 0.000 0.650 67 G HN 0.218 nan 8.290 nan 0.000 0.527 68 W N 1.015 122.280 121.300 -0.059 0.000 2.218 68 W HA 0.664 5.287 4.660 -0.062 0.000 0.326 68 W C 0.617 177.188 176.519 0.086 0.000 1.276 68 W CA 0.219 57.573 57.345 0.015 0.000 1.210 68 W CB 0.854 30.344 29.460 0.049 0.000 1.143 68 W HN 0.568 nan 8.180 nan 0.000 0.563 69 A N 4.689 127.676 122.820 0.279 0.000 2.301 69 A HA 0.694 4.978 4.320 -0.060 0.000 0.298 69 A C -0.812 176.964 177.584 0.319 0.000 1.185 69 A CA -0.641 51.571 52.037 0.292 0.000 0.830 69 A CB 0.149 19.308 19.000 0.265 0.000 1.112 69 A HN 0.674 nan 8.150 nan 0.000 0.508 70 L N 1.814 123.199 121.223 0.270 0.000 2.325 70 L HA 0.425 4.729 4.340 -0.060 0.000 0.279 70 L C 0.087 177.045 176.870 0.146 0.000 1.054 70 L CA -0.605 54.344 54.840 0.181 0.000 0.804 70 L CB 0.832 42.936 42.059 0.076 0.000 1.200 70 L HN 0.754 nan 8.230 nan 0.000 0.436 71 E N 0.916 121.195 120.200 0.133 0.000 2.230 71 E HA -0.277 4.037 4.350 -0.060 0.000 0.206 71 E C -0.503 176.167 176.600 0.116 0.000 1.309 71 E CA 0.669 57.130 56.400 0.101 0.000 0.697 71 E CB -1.480 28.250 29.700 0.050 0.000 1.146 71 E HN 0.639 nan 8.360 nan 0.000 0.363 72 H N 0.104 119.217 119.070 0.072 0.000 2.580 72 H HA 0.314 4.834 4.556 -0.060 0.000 0.322 72 H C -2.188 173.165 175.328 0.042 0.000 1.082 72 H CA -1.580 54.505 56.048 0.061 0.000 1.383 72 H CB 0.956 30.765 29.762 0.079 0.000 1.450 72 H HN -0.052 nan 8.280 nan 0.000 0.505 73 P HA 0.004 nan 4.420 nan 0.000 0.274 73 P C -0.883 176.434 177.300 0.029 0.000 1.231 73 P CA -0.412 62.637 63.100 -0.086 0.000 0.790 73 P CB 0.904 32.513 31.700 -0.151 0.000 0.951 74 V N 3.852 123.788 119.914 0.037 0.000 2.339 74 V HA 0.204 4.288 4.120 -0.060 0.000 0.261 74 V C 1.050 177.156 176.094 0.021 0.000 1.058 74 V CA -0.129 62.200 62.300 0.049 0.000 0.897 74 V CB -0.298 31.538 31.823 0.022 0.000 1.052 74 V HN 0.405 nan 8.190 nan 0.000 0.480 75 R N 5.119 125.639 120.500 0.033 0.000 4.138 75 R HA 0.327 4.631 4.340 -0.060 0.000 0.206 75 R C 0.236 176.540 176.300 0.007 0.000 1.667 75 R CA -0.140 55.967 56.100 0.013 0.000 1.481 75 R CB -0.104 30.209 30.300 0.021 0.000 1.388 75 R HN 0.836 nan 8.270 nan 0.000 0.776 76 I N -2.479 118.091 120.570 0.000 0.000 2.662 76 I HA 0.283 4.417 4.170 -0.060 0.000 0.291 76 I C 1.274 177.388 176.117 -0.004 0.000 1.046 76 I CA -0.398 60.900 61.300 -0.005 0.000 1.361 76 I CB 1.149 39.143 38.000 -0.010 0.000 1.429 76 I HN 0.143 nan 8.210 nan 0.000 0.558 77 K N 4.561 124.958 120.400 -0.004 0.000 2.025 77 K HA 0.264 4.548 4.320 -0.060 0.000 0.207 77 K C 1.272 177.870 176.600 -0.003 0.000 1.049 77 K CA 1.056 57.341 56.287 -0.003 0.000 0.933 77 K CB -1.227 31.271 32.500 -0.002 0.000 0.714 77 K HN 1.012 nan 8.250 nan 0.000 0.438 78 A N 1.146 123.964 122.820 -0.003 0.000 2.577 78 A HA 0.101 4.385 4.320 -0.060 0.000 0.233 78 A C 1.028 178.610 177.584 -0.003 0.000 1.076 78 A CA 0.512 52.548 52.037 -0.002 0.000 0.767 78 A CB 0.062 19.061 19.000 -0.001 0.000 1.017 78 A HN 0.598 nan 8.150 nan 0.000 0.511 79 E N 0.227 120.426 120.200 -0.002 0.000 2.299 79 E HA 0.003 4.317 4.350 -0.060 0.000 0.193 79 E C -0.008 176.591 176.600 -0.002 0.000 0.998 79 E CA 0.450 56.849 56.400 -0.002 0.000 0.851 79 E CB -0.003 29.696 29.700 -0.001 0.000 0.795 79 E HN 0.701 nan 8.360 nan 0.000 0.492 80 M N 1.919 121.519 119.600 -0.001 0.000 2.201 80 M HA 0.204 4.648 4.480 -0.060 0.000 0.345 80 M C -0.421 175.878 176.300 -0.001 0.000 1.352 80 M CA 0.393 55.693 55.300 0.000 0.000 1.218 80 M CB 0.580 33.181 32.600 0.002 0.000 1.512 80 M HN -0.214 nan 8.290 nan 0.000 0.447 81 R N 2.683 123.182 120.500 -0.002 0.000 2.750 81 R HA 0.645 4.949 4.340 -0.060 0.000 0.281 81 R C -2.377 173.922 176.300 -0.002 0.000 0.972 81 R CA -1.784 54.314 56.100 -0.004 0.000 0.912 81 R CB 1.255 31.552 30.300 -0.005 0.000 1.187 81 R HN 0.384 nan 8.270 nan 0.000 0.464 82 P HA 0.095 nan 4.420 nan 0.000 0.271 82 P C 0.144 177.446 177.300 0.002 0.000 1.233 82 P CA -0.347 62.752 63.100 -0.002 0.000 0.789 82 P CB 0.384 32.079 31.700 -0.008 0.000 0.951 83 G N 0.765 109.568 108.800 0.006 0.000 2.553 83 G HA2 0.440 4.364 3.960 -0.060 0.000 0.278 83 G HA3 0.440 4.364 3.960 -0.060 0.000 0.278 83 G C -2.536 172.375 174.900 0.019 0.000 1.349 83 G CA -1.077 44.029 45.100 0.010 0.000 1.037 83 G HN 0.352 nan 8.290 nan 0.000 0.508 84 P HA 0.307 nan 4.420 nan 0.000 0.276 84 P C -0.396 176.944 177.300 0.066 0.000 1.252 84 P CA -0.445 62.683 63.100 0.046 0.000 0.802 84 P CB 0.791 32.515 31.700 0.041 0.000 1.035 85 L N 1.697 122.982 121.223 0.102 0.000 2.357 85 L HA 0.189 4.493 4.340 -0.060 0.000 0.273 85 L C 1.457 178.408 176.870 0.135 0.000 1.080 85 L CA -0.302 54.605 54.840 0.112 0.000 0.803 85 L CB 0.459 42.596 42.059 0.131 0.000 1.174 85 L HN 0.354 nan 8.230 nan 0.000 0.443 86 D N 1.607 122.084 120.400 0.128 0.000 2.123 86 D HA -0.050 4.554 4.640 -0.060 0.000 0.196 86 D C 0.334 176.730 176.300 0.160 0.000 0.992 86 D CA 1.366 55.443 54.000 0.128 0.000 0.833 86 D CB 0.261 41.142 40.800 0.136 0.000 0.954 86 D HN 0.553 nan 8.370 nan 0.000 0.455 87 A N -0.506 122.447 122.820 0.222 0.000 2.566 87 A HA 0.537 4.822 4.320 -0.060 0.000 0.297 87 A C -1.392 176.476 177.584 0.474 0.000 1.059 87 A CA -0.569 51.676 52.037 0.346 0.000 0.691 87 A CB 1.829 21.017 19.000 0.313 0.000 1.282 87 A HN -0.105 nan 8.150 nan 0.000 0.401 88 V N 1.152 121.301 119.914 0.391 0.000 2.686 88 V HA 0.818 4.902 4.120 -0.060 0.000 0.306 88 V C 0.228 176.206 176.094 -0.193 0.000 1.065 88 V CA -0.189 62.170 62.300 0.099 0.000 0.894 88 V CB 1.582 33.222 31.823 -0.306 0.000 1.004 88 V HN 1.372 nan 8.190 nan 0.000 0.424 89 K N 4.751 124.762 120.400 -0.648 0.000 2.182 89 K HA 0.854 5.138 4.320 -0.060 0.000 0.262 89 K C -0.545 175.780 176.600 -0.458 0.000 0.957 89 K CA -0.829 54.931 56.287 -0.877 0.000 0.842 89 K CB 1.466 32.962 32.500 -1.675 0.000 1.099 89 K HN 0.592 nan 8.250 nan 0.000 0.438 90 M N 3.489 122.884 119.600 -0.342 0.000 2.180 90 M HA 0.348 4.792 4.480 -0.060 0.000 0.358 90 M C 0.386 176.559 176.300 -0.213 0.000 1.233 90 M CA -0.828 54.343 55.300 -0.215 0.000 1.114 90 M CB 0.485 32.993 32.600 -0.154 0.000 1.594 90 M HN 0.654 nan 8.290 nan 0.000 0.467 91 I N 1.025 121.505 120.570 -0.150 0.000 3.136 91 I HA 0.261 4.395 4.170 -0.060 0.000 0.262 91 I C 1.191 177.252 176.117 -0.092 0.000 1.132 91 I CA 0.601 61.819 61.300 -0.136 0.000 1.450 91 I CB -0.513 37.417 38.000 -0.116 0.000 1.315 91 I HN 0.718 nan 8.210 nan 0.000 0.460 92 G N 0.220 108.981 108.800 -0.065 0.000 4.142 92 G HA2 0.440 4.364 3.960 -0.060 0.000 0.310 92 G HA3 0.440 4.364 3.960 -0.060 0.000 0.310 92 G C 0.813 175.690 174.900 -0.038 0.000 1.384 92 G CA 0.027 45.098 45.100 -0.048 0.000 0.838 92 G HN 0.514 nan 8.290 nan 0.000 0.512 93 G N -0.330 108.445 108.800 -0.042 0.000 2.361 93 G HA2 0.243 4.168 3.960 -0.060 0.000 0.294 93 G HA3 0.243 4.168 3.960 -0.060 0.000 0.294 93 G C 0.436 175.317 174.900 -0.031 0.000 1.004 93 G CA 1.225 46.304 45.100 -0.034 0.000 0.870 93 G HN 1.534 nan 8.290 nan 0.000 0.510 94 K N -1.096 119.280 120.400 -0.039 0.000 2.471 94 K HA 0.972 5.256 4.320 -0.060 0.000 0.252 94 K C -0.065 176.509 176.600 -0.045 0.000 0.938 94 K CA 0.203 56.472 56.287 -0.030 0.000 0.796 94 K CB 1.685 34.179 32.500 -0.010 0.000 1.161 94 K HN 1.828 nan 8.250 nan 0.000 0.425 95 A N 1.828 124.617 122.820 -0.052 0.000 2.362 95 A HA 0.723 5.007 4.320 -0.060 0.000 0.276 95 A C -0.732 176.833 177.584 -0.031 0.000 1.153 95 A CA -0.316 51.671 52.037 -0.084 0.000 0.813 95 A CB -0.370 18.563 19.000 -0.112 0.000 1.081 95 A HN 0.984 nan 8.150 nan 0.000 0.507 96 F N 2.915 122.764 119.950 -0.169 0.000 2.467 96 F HA 0.601 5.092 4.527 -0.061 0.000 0.336 96 F C 0.343 176.153 175.800 0.017 0.000 1.123 96 F CA -0.432 57.520 58.000 -0.080 0.000 0.964 96 F CB 1.372 40.307 39.000 -0.109 0.000 1.136 96 F HN 0.716 nan 8.300 nan 0.000 0.447 97 A N 6.620 129.453 122.820 0.022 0.000 2.306 97 A HA 0.698 4.983 4.320 -0.060 0.000 0.314 97 A C -1.751 176.066 177.584 0.388 0.000 1.164 97 A CA -0.666 51.487 52.037 0.193 0.000 0.822 97 A CB 1.231 20.230 19.000 0.000 0.000 1.130 97 A HN 0.874 nan 8.150 nan 0.000 0.496 98 L N 1.438 122.904 121.223 0.406 0.000 2.381 98 L HA 0.566 4.870 4.340 -0.060 0.000 0.274 98 L C -0.863 176.098 176.870 0.151 0.000 0.988 98 L CA -0.193 54.796 54.840 0.247 0.000 0.824 98 L CB 1.660 43.748 42.059 0.049 0.000 1.263 98 L HN 0.647 nan 8.230 nan 0.000 0.410 99 E N 5.070 125.333 120.200 0.104 0.000 2.165 99 E HA 0.155 4.469 4.350 -0.060 0.000 0.266 99 E C -1.709 174.964 176.600 0.121 0.000 0.889 99 E CA -0.331 56.126 56.400 0.094 0.000 0.756 99 E CB 2.073 31.785 29.700 0.021 0.000 1.131 99 E HN 0.544 nan 8.360 nan 0.000 0.411 100 W N 4.291 125.585 121.300 -0.011 0.000 2.338 100 W HA 0.261 4.890 4.660 -0.052 0.000 0.307 100 W C -0.794 175.724 176.519 -0.001 0.000 1.167 100 W CA -0.295 57.042 57.345 -0.012 0.000 1.208 100 W CB 1.069 30.518 29.460 -0.018 0.000 1.228 100 W HN 0.324 nan 8.180 nan 0.000 0.499 101 E N 3.840 123.796 120.200 -0.406 0.000 2.207 101 E HA 0.112 4.426 4.350 -0.060 0.000 0.250 101 E C 0.498 176.929 176.600 -0.282 0.000 0.890 101 E CA -0.086 56.194 56.400 -0.200 0.000 0.749 101 E CB 1.440 31.066 29.700 -0.124 0.000 1.193 101 E HN 0.456 nan 8.360 nan 0.000 0.423 102 T N -0.938 113.625 114.554 0.015 0.000 3.129 102 T HA 0.291 4.606 4.350 -0.060 0.000 0.267 102 T C 0.912 175.677 174.700 0.108 0.000 1.018 102 T CA -0.295 61.859 62.100 0.091 0.000 0.903 102 T CB 0.588 69.615 68.868 0.265 0.000 1.067 102 T HN 0.266 nan 8.240 nan 0.000 0.549 103 G N 1.464 110.323 108.800 0.098 0.000 2.611 103 G HA2 0.223 4.147 3.960 -0.060 0.000 0.273 103 G HA3 0.223 4.147 3.960 -0.060 0.000 0.273 103 G C 0.058 175.003 174.900 0.076 0.000 1.305 103 G CA -0.706 44.445 45.100 0.085 0.000 1.010 103 G HN 0.406 nan 8.290 nan 0.000 0.509 104 N N -0.821 117.921 118.700 0.069 0.000 2.329 104 N HA -0.104 4.600 4.740 -0.060 0.000 0.237 104 N C 1.667 177.230 175.510 0.087 0.000 1.258 104 N CA -0.331 52.764 53.050 0.076 0.000 0.866 104 N CB 0.636 39.157 38.487 0.058 0.000 1.102 104 N HN 0.294 nan 8.380 nan 0.000 0.440 105 I N 3.239 123.874 120.570 0.108 0.000 2.236 105 I HA -0.322 3.812 4.170 -0.060 0.000 0.249 105 I C 2.310 178.511 176.117 0.140 0.000 1.102 105 I CA 1.955 63.323 61.300 0.113 0.000 1.365 105 I CB -0.636 37.427 38.000 0.104 0.000 1.051 105 I HN 0.709 nan 8.210 nan 0.000 0.420 106 S N -1.253 114.499 115.700 0.087 0.000 2.419 106 S HA -0.199 4.235 4.470 -0.060 0.000 0.233 106 S C 2.179 176.846 174.600 0.111 0.000 1.016 106 S CA 1.296 59.529 58.200 0.054 0.000 0.974 106 S CB -1.149 62.030 63.200 -0.036 0.000 0.786 106 S HN 0.567 nan 8.310 nan 0.000 0.492 107 S N 1.500 117.252 115.700 0.087 0.000 2.399 107 S HA -0.093 4.341 4.470 -0.060 0.000 0.231 107 S C 1.985 176.625 174.600 0.067 0.000 1.022 107 S CA 1.410 59.652 58.200 0.070 0.000 0.983 107 S CB -0.852 62.384 63.200 0.059 0.000 0.803 107 S HN 0.621 nan 8.310 nan 0.000 0.480 108 S N 0.385 116.130 115.700 0.074 0.000 2.399 108 S HA -0.081 4.353 4.470 -0.060 0.000 0.231 108 S C 1.550 176.116 174.600 -0.056 0.000 1.022 108 S CA 0.912 59.108 58.200 -0.008 0.000 0.983 108 S CB -0.507 62.677 63.200 -0.026 0.000 0.803 108 S HN 0.693 nan 8.310 nan 0.000 0.480 109 H N 0.565 119.625 119.070 -0.017 0.000 2.423 109 H HA 0.016 4.537 4.556 -0.058 0.000 0.297 109 H C 2.515 177.830 175.328 -0.023 0.000 1.075 109 H CA 1.256 57.317 56.048 0.021 0.000 1.342 109 H CB -0.022 29.756 29.762 0.028 0.000 1.395 109 H HN 0.321 nan 8.280 nan 0.000 0.530 110 R N 1.255 121.813 120.500 0.097 0.000 2.075 110 R HA -0.060 4.244 4.340 -0.060 0.000 0.232 110 R C 2.437 178.718 176.300 -0.033 0.000 1.126 110 R CA 1.099 57.219 56.100 0.034 0.000 0.963 110 R CB -0.115 30.205 30.300 0.034 0.000 0.858 110 R HN 0.194 nan 8.270 nan 0.000 0.435 111 A N 1.680 124.466 122.820 -0.057 0.000 1.877 111 A HA -0.126 4.158 4.320 -0.060 0.000 0.216 111 A C 2.121 179.594 177.584 -0.185 0.000 1.186 111 A CA 1.248 53.228 52.037 -0.095 0.000 0.620 111 A CB -0.435 18.515 19.000 -0.083 0.000 0.822 111 A HN 0.298 nan 8.150 nan 0.000 0.443 112 I N 0.644 121.031 120.570 -0.305 0.000 2.127 112 I HA -0.267 3.868 4.170 -0.060 0.000 0.241 112 I C 2.000 177.898 176.117 -0.366 0.000 1.075 112 I CA 1.826 62.827 61.300 -0.498 0.000 1.334 112 I CB -1.894 35.484 38.000 -1.036 0.000 1.040 112 I HN 0.449 nan 8.210 nan 0.000 0.405 113 N N 0.377 118.943 118.700 -0.224 0.000 2.289 113 N HA -0.217 4.487 4.740 -0.060 0.000 0.184 113 N C 1.882 177.303 175.510 -0.150 0.000 1.016 113 N CA 0.763 53.725 53.050 -0.146 0.000 0.872 113 N CB 0.008 38.484 38.487 -0.018 0.000 0.973 113 N HN 0.377 nan 8.380 nan 0.000 0.433 114 K N 1.050 121.374 120.400 -0.127 0.000 2.031 114 K HA -0.028 4.256 4.320 -0.060 0.000 0.205 114 K C 1.912 178.437 176.600 -0.125 0.000 1.049 114 K CA 0.903 57.132 56.287 -0.096 0.000 0.939 114 K CB 0.069 32.533 32.500 -0.059 0.000 0.717 114 K HN 0.092 nan 8.250 nan 0.000 0.438 115 M N 0.540 120.042 119.600 -0.164 0.000 2.175 115 M HA -0.135 4.310 4.480 -0.060 0.000 0.264 115 M C 2.071 178.232 176.300 -0.232 0.000 1.063 115 M CA 1.015 56.205 55.300 -0.184 0.000 1.119 115 M CB 0.066 32.543 32.600 -0.204 0.000 1.377 115 M HN -0.002 nan 8.290 nan 0.000 0.415 116 V N 0.035 119.765 119.914 -0.307 0.000 2.343 116 V HA -0.281 3.804 4.120 -0.060 0.000 0.247 116 V C 2.403 178.311 176.094 -0.309 0.000 1.051 116 V CA 1.578 63.632 62.300 -0.411 0.000 1.036 116 V CB -0.512 30.879 31.823 -0.719 0.000 0.654 116 V HN 0.435 nan 8.190 nan 0.000 0.451 117 M N 1.261 120.725 119.600 -0.226 0.000 2.080 117 M HA -0.113 4.331 4.480 -0.060 0.000 0.260 117 M C 2.047 178.279 176.300 -0.113 0.000 1.068 117 M CA 2.200 57.415 55.300 -0.143 0.000 1.109 117 M CB -1.337 31.205 32.600 -0.097 0.000 1.342 117 M HN 0.318 nan 8.290 nan 0.000 0.405 118 G N -0.725 108.011 108.800 -0.108 0.000 2.442 118 G HA2 -0.223 3.701 3.960 -0.060 0.000 0.219 118 G HA3 -0.223 3.701 3.960 -0.060 0.000 0.219 118 G C 1.484 176.330 174.900 -0.091 0.000 1.141 118 G CA 1.192 46.243 45.100 -0.081 0.000 0.763 118 G HN 0.499 nan 8.290 nan 0.000 0.554 119 M N -0.368 119.156 119.600 -0.127 0.000 2.193 119 M HA 0.183 4.627 4.480 -0.060 0.000 0.265 119 M C 2.552 178.796 176.300 -0.093 0.000 1.071 119 M CA 0.664 55.894 55.300 -0.116 0.000 1.140 119 M CB -0.357 32.155 32.600 -0.147 0.000 1.369 119 M HN 0.113 nan 8.290 nan 0.000 0.423 120 L N 0.178 121.333 121.223 -0.113 0.000 2.013 120 L HA -0.231 4.073 4.340 -0.060 0.000 0.212 120 L C 2.188 179.031 176.870 -0.045 0.000 1.073 120 L CA 1.212 56.007 54.840 -0.076 0.000 0.753 120 L CB -0.539 41.468 42.059 -0.088 0.000 0.890 120 L HN 0.295 nan 8.230 nan 0.000 0.432 121 E N 0.252 120.424 120.200 -0.048 0.000 2.494 121 E HA -0.041 4.273 4.350 -0.060 0.000 0.193 121 E C 0.186 176.771 176.600 -0.025 0.000 1.074 121 E CA -0.020 56.362 56.400 -0.030 0.000 0.867 121 E CB 0.208 29.891 29.700 -0.028 0.000 0.924 121 E HN 0.289 nan 8.360 nan 0.000 0.502 122 R N -0.806 119.675 120.500 -0.031 0.000 3.863 122 R HA -0.160 4.144 4.340 -0.060 0.000 0.313 122 R C 1.249 177.536 176.300 -0.023 0.000 1.202 122 R CA 0.994 57.079 56.100 -0.026 0.000 0.852 122 R CB -3.082 27.209 30.300 -0.015 0.000 1.292 122 R HN 0.221 nan 8.270 nan 0.000 0.519 123 V N -3.276 116.623 119.914 -0.026 0.000 3.650 123 V HA 0.363 4.448 4.120 -0.060 0.000 0.271 123 V C 0.803 176.881 176.094 -0.026 0.000 1.281 123 V CA 0.379 62.670 62.300 -0.015 0.000 1.120 123 V CB 0.224 32.046 31.823 -0.001 0.000 0.856 123 V HN 0.088 nan 8.190 nan 0.000 0.443 124 I N -0.247 120.292 120.570 -0.051 0.000 2.569 124 I HA 0.516 4.650 4.170 -0.060 0.000 0.290 124 I C 0.257 176.317 176.117 -0.095 0.000 1.088 124 I CA -0.451 60.800 61.300 -0.082 0.000 1.047 124 I CB 2.235 40.173 38.000 -0.104 0.000 1.237 124 I HN -0.011 nan 8.210 nan 0.000 0.421 125 I N 4.015 124.523 120.570 -0.103 0.000 3.035 125 I HA 0.566 4.701 4.170 -0.060 0.000 0.271 125 I C 0.715 176.760 176.117 -0.120 0.000 1.190 125 I CA 0.604 61.862 61.300 -0.070 0.000 1.472 125 I CB -0.001 37.995 38.000 -0.006 0.000 1.116 125 I HN 0.591 nan 8.210 nan 0.000 0.443 126 G N -1.267 107.340 108.800 -0.323 0.000 2.441 126 G HA2 0.564 4.488 3.960 -0.060 0.000 0.294 126 G HA3 0.564 4.488 3.960 -0.060 0.000 0.294 126 G C -1.154 173.201 174.900 -0.910 0.000 1.393 126 G CA -0.213 44.600 45.100 -0.478 0.000 0.796 126 G HN 0.384 nan 8.290 nan 0.000 0.494 127 G N -1.877 106.517 108.800 -0.677 0.000 2.660 127 G HA2 0.848 4.772 3.960 -0.060 0.000 0.290 127 G HA3 0.848 4.772 3.960 -0.060 0.000 0.290 127 G C -1.152 173.718 174.900 -0.051 0.000 1.432 127 G CA 0.258 45.084 45.100 -0.457 0.000 0.807 127 G HN 1.946 nan 8.290 nan 0.000 0.485 128 V N -1.709 118.293 119.914 0.147 0.000 2.789 128 V HA 0.873 4.957 4.120 -0.060 0.000 0.311 128 V C -1.076 175.049 176.094 0.052 0.000 1.073 128 V CA -1.177 61.217 62.300 0.156 0.000 0.921 128 V CB 1.591 33.594 31.823 0.300 0.000 1.009 128 V HN 0.982 nan 8.190 nan 0.000 0.426 129 L N 5.112 126.322 121.223 -0.022 0.000 2.305 129 L HA 0.728 5.032 4.340 -0.060 0.000 0.284 129 L C -0.636 176.204 176.870 -0.051 0.000 1.013 129 L CA -0.187 54.618 54.840 -0.059 0.000 0.819 129 L CB 1.103 43.082 42.059 -0.134 0.000 1.227 129 L HN 0.721 nan 8.230 nan 0.000 0.417 130 I N 6.732 127.246 120.570 -0.092 0.000 2.359 130 I HA 0.555 4.689 4.170 -0.060 0.000 0.294 130 I C -0.404 175.498 176.117 -0.359 0.000 0.987 130 I CA -0.564 60.623 61.300 -0.188 0.000 1.225 130 I CB 1.381 39.264 38.000 -0.194 0.000 1.366 130 I HN 0.649 nan 8.210 nan 0.000 0.466 131 L N 5.045 126.096 121.223 -0.287 0.000 2.622 131 L HA 0.755 5.059 4.340 -0.060 0.000 0.258 131 L C -3.086 173.668 176.870 -0.194 0.000 0.996 131 L CA -2.031 52.627 54.840 -0.304 0.000 0.858 131 L CB 2.149 44.125 42.059 -0.138 0.000 1.449 131 L HN 0.164 nan 8.230 nan 0.000 0.411 132 P HA 0.167 nan 4.420 nan 0.000 0.272 132 P C -0.610 176.691 177.300 0.002 0.000 1.230 132 P CA -0.218 62.832 63.100 -0.084 0.000 0.788 132 P CB 0.874 32.560 31.700 -0.024 0.000 0.949 133 S N 1.164 116.852 115.700 -0.019 0.000 2.584 133 S HA 0.137 4.571 4.470 -0.060 0.000 0.270 133 S C 1.359 175.987 174.600 0.047 0.000 1.346 133 S CA -0.240 57.959 58.200 -0.002 0.000 1.018 133 S CB 0.537 63.700 63.200 -0.062 0.000 0.899 133 S HN 0.278 nan 8.310 nan 0.000 0.542 134 R N 0.998 121.512 120.500 0.024 0.000 2.103 134 R HA -0.125 4.179 4.340 -0.060 0.000 0.242 134 R C 1.385 177.711 176.300 0.043 0.000 1.142 134 R CA 2.248 58.343 56.100 -0.008 0.000 0.960 134 R CB -1.054 29.213 30.300 -0.054 0.000 0.858 134 R HN 0.819 nan 8.270 nan 0.000 0.439 135 D N -0.496 119.912 120.400 0.014 0.000 2.123 135 D HA -0.201 4.403 4.640 -0.060 0.000 0.196 135 D C 1.802 178.079 176.300 -0.039 0.000 0.992 135 D CA 1.592 55.590 54.000 -0.004 0.000 0.833 135 D CB -0.186 40.646 40.800 0.054 0.000 0.954 135 D HN 0.311 nan 8.370 nan 0.000 0.455 136 M N -0.813 118.852 119.600 0.109 0.000 2.156 136 M HA -0.178 4.266 4.480 -0.060 0.000 0.264 136 M C 2.165 178.485 176.300 0.034 0.000 1.067 136 M CA 1.112 56.530 55.300 0.197 0.000 1.131 136 M CB -0.169 32.587 32.600 0.260 0.000 1.368 136 M HN 0.077 nan 8.290 nan 0.000 0.416 137 Y N 1.340 121.597 120.300 -0.071 0.000 2.181 137 Y HA -0.349 4.170 4.550 -0.051 0.000 0.284 137 Y C 1.512 177.342 175.900 -0.117 0.000 1.179 137 Y CA 2.524 60.585 58.100 -0.066 0.000 1.179 137 Y CB -0.751 37.684 38.460 -0.043 0.000 0.973 137 Y HN 0.429 nan 8.280 nan 0.000 0.519 138 N N -1.186 117.455 118.700 -0.099 0.000 2.272 138 N HA -0.228 4.476 4.740 -0.060 0.000 0.185 138 N C 0.472 175.807 175.510 -0.292 0.000 1.014 138 N CA 1.402 54.302 53.050 -0.250 0.000 0.870 138 N CB -0.273 37.996 38.487 -0.364 0.000 0.975 138 N HN 0.424 nan 8.380 nan 0.000 0.433 139 Y N 0.287 120.552 120.300 -0.057 0.000 2.457 139 Y HA 0.332 4.848 4.550 -0.056 0.000 0.263 139 Y C 0.487 176.320 175.900 -0.111 0.000 1.164 139 Y CA -0.178 57.875 58.100 -0.079 0.000 1.274 139 Y CB -0.165 38.251 38.460 -0.072 0.000 1.097 139 Y HN -0.059 nan 8.280 nan 0.000 0.523 140 L N -0.569 120.607 121.223 -0.080 0.000 2.365 140 L HA 0.385 4.689 4.340 -0.060 0.000 0.267 140 L C 0.864 177.632 176.870 -0.169 0.000 1.033 140 L CA -1.243 53.534 54.840 -0.105 0.000 0.802 140 L CB 0.854 42.852 42.059 -0.102 0.000 1.267 140 L HN -0.022 nan 8.230 nan 0.000 0.457 141 T N -1.196 113.291 114.554 -0.112 0.000 2.923 141 T HA -0.084 4.230 4.350 -0.060 0.000 0.304 141 T C 0.101 174.700 174.700 -0.168 0.000 1.044 141 T CA -0.471 61.567 62.100 -0.103 0.000 1.141 141 T CB 0.066 68.905 68.868 -0.049 0.000 1.023 141 T HN 0.546 nan 8.240 nan 0.000 0.533 142 D N 2.910 123.225 120.400 -0.141 0.000 2.525 142 D HA 0.016 4.620 4.640 -0.060 0.000 0.235 142 D C 0.923 177.186 176.300 -0.062 0.000 1.137 142 D CA 0.534 54.445 54.000 -0.149 0.000 0.868 142 D CB 0.297 41.065 40.800 -0.054 0.000 1.180 142 D HN 0.661 nan 8.370 nan 0.000 0.465 143 R N 0.170 120.686 120.500 0.026 0.000 3.936 143 R HA -0.143 4.161 4.340 -0.060 0.000 0.366 143 R C 0.187 176.629 176.300 0.236 0.000 1.158 143 R CA 0.849 57.091 56.100 0.237 0.000 0.969 143 R CB -3.075 27.302 30.300 0.128 0.000 1.504 143 R HN 0.364 nan 8.270 nan 0.000 0.538 144 V N -1.937 118.090 119.914 0.189 0.000 3.385 144 V HA 0.740 4.824 4.120 -0.060 0.000 0.301 144 V C 1.444 177.703 176.094 0.274 0.000 1.082 144 V CA -0.014 62.390 62.300 0.173 0.000 1.085 144 V CB 0.783 32.652 31.823 0.076 0.000 1.152 144 V HN 0.270 nan 8.190 nan 0.000 0.465 145 G N 1.780 110.668 108.800 0.147 0.000 2.321 145 G HA2 0.357 4.281 3.960 -0.060 0.000 0.237 145 G HA3 0.357 4.281 3.960 -0.060 0.000 0.237 145 G C -0.236 174.736 174.900 0.120 0.000 1.282 145 G CA 0.247 45.403 45.100 0.094 0.000 0.886 145 G HN 1.643 nan 8.290 nan 0.000 0.528 146 N N 0.279 119.006 118.700 0.044 0.000 2.431 146 N HA 0.271 4.975 4.740 -0.060 0.000 0.275 146 N C 0.127 175.664 175.510 0.044 0.000 1.091 146 N CA -0.909 52.148 53.050 0.012 0.000 0.922 146 N CB 1.103 39.472 38.487 -0.196 0.000 1.666 146 N HN 0.252 nan 8.380 nan 0.000 0.484 147 F N 1.978 121.907 119.950 -0.035 0.000 2.095 147 F HA -0.015 4.492 4.527 -0.033 0.000 0.298 147 F C 2.395 178.193 175.800 -0.003 0.000 1.104 147 F CA 1.458 59.478 58.000 0.033 0.000 1.232 147 F CB 0.052 39.075 39.000 0.039 0.000 0.987 147 F HN 0.691 nan 8.300 nan 0.000 0.475 148 R N 0.462 121.050 120.500 0.146 0.000 2.103 148 R HA -0.251 4.053 4.340 -0.060 0.000 0.242 148 R C 2.267 178.483 176.300 -0.139 0.000 1.142 148 R CA 2.071 58.170 56.100 -0.001 0.000 0.960 148 R CB -0.585 29.705 30.300 -0.017 0.000 0.858 148 R HN 0.481 nan 8.270 nan 0.000 0.439 149 E N 0.061 120.185 120.200 -0.128 0.000 2.347 149 E HA -0.103 4.211 4.350 -0.060 0.000 0.196 149 E C 1.740 178.333 176.600 -0.012 0.000 1.008 149 E CA 0.365 56.713 56.400 -0.086 0.000 0.852 149 E CB 0.123 29.769 29.700 -0.089 0.000 0.783 149 E HN 0.399 nan 8.360 nan 0.000 0.505 150 L N 0.272 121.440 121.223 -0.091 0.000 2.341 150 L HA -0.025 4.279 4.340 -0.060 0.000 0.214 150 L C 1.988 178.619 176.870 -0.399 0.000 1.115 150 L CA 0.532 55.355 54.840 -0.028 0.000 0.820 150 L CB -0.161 41.975 42.059 0.128 0.000 0.944 150 L HN 0.169 nan 8.230 nan 0.000 0.452 151 E N 0.580 120.262 120.200 -0.862 0.000 2.085 151 E HA -0.219 4.095 4.350 -0.060 0.000 0.194 151 E C -0.726 175.254 176.600 -1.034 0.000 0.994 151 E CA 1.204 56.657 56.400 -1.578 0.000 0.801 151 E CB -0.751 28.418 29.700 -0.885 0.000 0.743 151 E HN 0.446 nan 8.360 nan 0.000 0.453 152 P HA -0.144 nan 4.420 nan 0.000 0.225 152 P C 0.276 177.172 177.300 -0.674 0.000 1.148 152 P CA 1.160 63.915 63.100 -0.575 0.000 0.779 152 P CB -0.047 31.305 31.700 -0.581 0.000 0.780 153 Y N -3.477 116.487 120.300 -0.560 0.000 2.462 153 Y HA 0.114 4.632 4.550 -0.053 0.000 0.261 153 Y C 1.833 177.297 175.900 -0.726 0.000 1.146 153 Y CA -0.093 57.545 58.100 -0.770 0.000 1.283 153 Y CB -0.424 37.339 38.460 -1.163 0.000 1.090 153 Y HN -0.142 nan 8.280 nan 0.000 0.526 154 F N 0.142 119.872 119.950 -0.368 0.000 2.171 154 F HA -0.237 4.211 4.527 -0.131 0.000 0.300 154 F C 2.646 178.379 175.800 -0.113 0.000 1.090 154 F CA 1.059 58.992 58.000 -0.111 0.000 1.293 154 F CB -1.426 37.552 39.000 -0.037 0.000 1.013 154 F HN 0.123 nan 8.300 nan 0.000 0.486 155 S N 0.065 115.769 115.700 0.008 0.000 2.383 155 S HA -0.185 4.249 4.470 -0.060 0.000 0.229 155 S C 2.217 176.750 174.600 -0.111 0.000 1.030 155 S CA 1.380 59.547 58.200 -0.054 0.000 1.002 155 S CB -1.355 61.782 63.200 -0.105 0.000 0.829 155 S HN 0.255 nan 8.310 nan 0.000 0.467 156 V N 0.375 120.152 119.914 -0.228 0.000 2.427 156 V HA -0.044 4.040 4.120 -0.060 0.000 0.248 156 V C 2.069 178.047 176.094 -0.193 0.000 1.051 156 V CA 1.566 63.710 62.300 -0.260 0.000 1.048 156 V CB -0.897 30.758 31.823 -0.281 0.000 0.666 156 V HN 0.701 nan 8.190 nan 0.000 0.456 157 W N 0.588 121.879 121.300 -0.015 0.000 2.467 157 W HA 0.082 4.739 4.660 -0.005 0.000 0.275 157 W C 2.654 179.189 176.519 0.027 0.000 1.239 157 W CA 0.773 58.158 57.345 0.067 0.000 1.266 157 W CB -0.820 28.730 29.460 0.149 0.000 1.112 157 W HN 0.263 nan 8.180 nan 0.000 0.576 158 R N 0.358 120.952 120.500 0.156 0.000 2.316 158 R HA -0.079 4.225 4.340 -0.060 0.000 0.202 158 R C 1.764 178.074 176.300 0.017 0.000 1.029 158 R CA 0.660 56.811 56.100 0.086 0.000 1.018 158 R CB -0.028 30.305 30.300 0.055 0.000 0.888 158 R HN 0.189 nan 8.270 nan 0.000 0.471 159 Q N -0.453 119.285 119.800 -0.102 0.000 2.392 159 Q HA 0.061 4.365 4.340 -0.060 0.000 0.203 159 Q C -0.307 175.624 176.000 -0.114 0.000 0.917 159 Q CA 0.309 56.026 55.803 -0.144 0.000 0.939 159 Q CB 0.362 28.954 28.738 -0.243 0.000 1.063 159 Q HN 0.157 nan 8.270 nan 0.000 0.516 160 F N 2.178 122.164 119.950 0.060 0.000 2.506 160 F HA 0.067 4.562 4.527 -0.054 0.000 0.371 160 F C 1.012 176.828 175.800 0.027 0.000 1.078 160 F CA -0.199 57.828 58.000 0.045 0.000 1.195 160 F CB 0.181 39.207 39.000 0.043 0.000 1.099 160 F HN -0.150 nan 8.300 nan 0.000 0.548 161 N N 4.724 123.540 118.700 0.194 0.000 2.439 161 N HA 0.226 4.930 4.740 -0.060 0.000 0.243 161 N C -1.385 174.188 175.510 0.105 0.000 1.088 161 N CA -0.322 52.798 53.050 0.116 0.000 0.940 161 N CB 0.548 39.081 38.487 0.077 0.000 1.180 161 N HN 0.202 nan 8.380 nan 0.000 0.505 162 L N 2.361 123.636 121.223 0.086 0.000 2.409 162 L HA 0.319 4.623 4.340 -0.060 0.000 0.272 162 L C 0.620 177.515 176.870 0.042 0.000 0.980 162 L CA -0.840 54.031 54.840 0.052 0.000 0.826 162 L CB 0.979 43.059 42.059 0.034 0.000 1.268 162 L HN 0.341 nan 8.230 nan 0.000 0.407 163 K N 0.852 121.271 120.400 0.031 0.000 2.202 163 K HA 0.430 4.714 4.320 -0.060 0.000 0.264 163 K C 0.074 176.689 176.600 0.026 0.000 1.010 163 K CA -0.243 56.062 56.287 0.029 0.000 0.940 163 K CB -0.163 32.351 32.500 0.023 0.000 0.983 163 K HN 0.756 nan 8.250 nan 0.000 0.475 164 D N -0.811 119.608 120.400 0.032 0.000 3.205 164 D HA -0.110 4.495 4.640 -0.060 0.000 0.227 164 D C -0.285 176.036 176.300 0.035 0.000 1.171 164 D CA 1.452 55.473 54.000 0.034 0.000 0.929 164 D CB -1.426 39.388 40.800 0.022 0.000 0.900 164 D HN 1.168 nan 8.370 nan 0.000 0.404 165 A N 1.294 124.148 122.820 0.058 0.000 2.574 165 A HA 0.691 4.975 4.320 -0.060 0.000 0.297 165 A C -1.740 175.919 177.584 0.124 0.000 1.062 165 A CA -0.833 51.235 52.037 0.051 0.000 0.686 165 A CB 2.150 21.157 19.000 0.013 0.000 1.285 165 A HN 0.283 nan 8.150 nan 0.000 0.403 166 Y N 1.321 121.592 120.300 -0.048 0.000 2.401 166 Y HA 0.648 5.170 4.550 -0.047 0.000 0.330 166 Y C -1.877 173.972 175.900 -0.085 0.000 1.071 166 Y CA -0.849 57.239 58.100 -0.020 0.000 1.049 166 Y CB 1.797 40.296 38.460 0.065 0.000 1.239 166 Y HN 0.992 nan 8.280 nan 0.000 0.437 167 L N 5.507 126.377 121.223 -0.588 0.000 2.493 167 L HA 1.014 5.318 4.340 -0.060 0.000 0.265 167 L C -1.789 174.736 176.870 -0.575 0.000 0.954 167 L CA -0.256 54.321 54.840 -0.439 0.000 0.844 167 L CB 1.970 43.855 42.059 -0.289 0.000 1.302 167 L HN 0.782 nan 8.230 nan 0.000 0.405 168 A N 4.806 127.408 122.820 -0.363 0.000 2.606 168 A HA 0.871 5.155 4.320 -0.060 0.000 0.293 168 A C -1.831 175.686 177.584 -0.113 0.000 1.082 168 A CA -0.542 51.342 52.037 -0.256 0.000 0.685 168 A CB 1.520 20.426 19.000 -0.157 0.000 1.284 168 A HN 0.503 nan 8.150 nan 0.000 0.408 169 I N 1.642 122.172 120.570 -0.067 0.000 2.436 169 I HA 0.414 4.549 4.170 -0.060 0.000 0.289 169 I C -0.693 175.493 176.117 0.116 0.000 1.010 169 I CA -0.651 60.662 61.300 0.022 0.000 1.098 169 I CB 1.296 39.326 38.000 0.050 0.000 1.266 169 I HN 0.287 nan 8.210 nan 0.000 0.434 170 V N 5.781 125.739 119.914 0.073 0.000 2.328 170 V HA 0.259 4.343 4.120 -0.060 0.000 0.278 170 V C 0.393 176.480 176.094 -0.011 0.000 1.021 170 V CA -0.707 61.608 62.300 0.025 0.000 0.838 170 V CB 1.524 33.352 31.823 0.008 0.000 0.999 170 V HN 0.722 nan 8.190 nan 0.000 0.447 171 E N 5.599 125.753 120.200 -0.077 0.000 2.194 171 E HA 0.496 4.810 4.350 -0.060 0.000 0.284 171 E C -0.576 175.929 176.600 -0.158 0.000 1.035 171 E CA -0.421 55.892 56.400 -0.145 0.000 0.836 171 E CB 0.971 30.397 29.700 -0.457 0.000 1.070 171 E HN 0.782 nan 8.360 nan 0.000 0.401 172 I N 0.672 121.149 120.570 -0.154 0.000 2.797 172 I HA 0.687 4.821 4.170 -0.060 0.000 0.307 172 I C -0.639 175.379 176.117 -0.164 0.000 1.033 172 I CA -0.869 60.336 61.300 -0.160 0.000 1.071 172 I CB 2.040 39.934 38.000 -0.176 0.000 1.255 172 I HN 0.505 nan 8.210 nan 0.000 0.445 173 E N 2.471 122.563 120.200 -0.180 0.000 2.392 173 E HA 0.300 4.615 4.350 -0.060 0.000 0.279 173 E C -1.119 175.340 176.600 -0.235 0.000 0.964 173 E CA -0.758 55.501 56.400 -0.235 0.000 0.777 173 E CB 1.500 31.016 29.700 -0.307 0.000 1.249 173 E HN 0.841 nan 8.360 nan 0.000 0.449 174 H N 1.951 121.011 119.070 -0.017 0.000 2.801 174 H HA 0.080 4.600 4.556 -0.060 0.000 0.377 174 H C -0.316 175.112 175.328 0.168 0.000 1.304 174 H CA 0.140 56.272 56.048 0.140 0.000 1.451 174 H CB 0.712 30.686 29.762 0.353 0.000 1.474 174 H HN 0.536 nan 8.280 nan 0.000 0.620 175 D N -0.039 120.576 120.400 0.358 0.000 2.201 175 D HA 0.003 4.608 4.640 -0.060 0.000 0.209 175 D C 0.474 176.919 176.300 0.243 0.000 0.961 175 D CA 1.168 55.294 54.000 0.211 0.000 0.861 175 D CB 0.396 41.312 40.800 0.194 0.000 0.997 175 D HN 0.629 nan 8.370 nan 0.000 0.486 176 S N -0.656 115.252 115.700 0.347 0.000 2.643 176 S HA 0.520 4.954 4.470 -0.060 0.000 0.270 176 S C -0.680 174.056 174.600 0.227 0.000 1.166 176 S CA -1.007 57.368 58.200 0.292 0.000 0.815 176 S CB 2.177 65.470 63.200 0.156 0.000 1.139 176 S HN -0.031 nan 8.310 nan 0.000 0.472 177 V N -1.153 118.823 119.914 0.103 0.000 2.667 177 V HA 0.887 4.971 4.120 -0.060 0.000 0.308 177 V C -1.243 174.834 176.094 -0.030 0.000 1.048 177 V CA -0.375 61.897 62.300 -0.047 0.000 0.928 177 V CB 1.551 33.299 31.823 -0.124 0.000 1.004 177 V HN 1.019 nan 8.190 nan 0.000 0.444 178 D N 2.699 123.062 120.400 -0.062 0.000 2.890 178 D HA 0.535 5.139 4.640 -0.060 0.000 0.233 178 D C 0.483 176.746 176.300 -0.063 0.000 1.306 178 D CA 0.056 54.032 54.000 -0.039 0.000 0.929 178 D CB 2.329 43.119 40.800 -0.016 0.000 1.512 178 D HN 0.866 nan 8.370 nan 0.000 0.568 179 A N 3.220 126.005 122.820 -0.058 0.000 2.248 179 A HA -0.085 4.199 4.320 -0.060 0.000 0.210 179 A C 1.417 178.978 177.584 -0.039 0.000 1.174 179 A CA 1.104 53.106 52.037 -0.060 0.000 0.750 179 A CB 0.096 19.069 19.000 -0.046 0.000 0.780 179 A HN 0.439 nan 8.150 nan 0.000 0.478 180 Q N -0.958 118.825 119.800 -0.028 0.000 2.189 180 Q HA 0.198 4.503 4.340 -0.060 0.000 0.223 180 Q C 0.254 176.248 176.000 -0.010 0.000 0.828 180 Q CA 0.115 55.907 55.803 -0.018 0.000 0.967 180 Q CB 0.826 29.554 28.738 -0.017 0.000 1.139 180 Q HN 0.522 nan 8.270 nan 0.000 0.497 181 V N -0.405 119.508 119.914 -0.002 0.000 3.133 181 V HA 0.413 4.497 4.120 -0.060 0.000 0.305 181 V C 0.538 176.677 176.094 0.074 0.000 1.084 181 V CA -0.890 61.425 62.300 0.025 0.000 1.089 181 V CB 0.938 32.800 31.823 0.064 0.000 1.073 181 V HN 0.294 nan 8.190 nan 0.000 0.477 182 S N 2.596 118.364 115.700 0.112 0.000 2.563 182 S HA 0.321 4.755 4.470 -0.060 0.000 0.284 182 S C -0.195 174.589 174.600 0.307 0.000 1.331 182 S CA -0.549 57.763 58.200 0.187 0.000 1.047 182 S CB -0.164 63.143 63.200 0.178 0.000 0.859 182 S HN 0.631 nan 8.310 nan 0.000 0.514 183 L N 1.837 123.165 121.223 0.175 0.000 2.417 183 L HA 0.364 4.668 4.340 -0.060 0.000 0.268 183 L C 0.363 177.283 176.870 0.083 0.000 1.158 183 L CA -0.600 54.284 54.840 0.074 0.000 0.819 183 L CB 0.321 42.393 42.059 0.021 0.000 1.112 183 L HN 0.632 nan 8.230 nan 0.000 0.458 184 I N 3.876 124.302 120.570 -0.240 0.000 2.533 184 I HA 0.125 4.260 4.170 -0.060 0.000 0.284 184 I C -1.919 174.118 176.117 -0.133 0.000 1.109 184 I CA -1.721 59.306 61.300 -0.454 0.000 1.412 184 I CB 0.447 37.979 38.000 -0.780 0.000 1.396 184 I HN 0.322 nan 8.210 nan 0.000 0.543 185 P HA 0.168 nan 4.420 nan 0.000 0.272 185 P C -0.966 176.329 177.300 -0.008 0.000 1.223 185 P CA -0.328 62.785 63.100 0.020 0.000 0.784 185 P CB 0.571 32.311 31.700 0.067 0.000 0.923 186 K N 1.012 121.411 120.400 -0.002 0.000 2.123 186 K HA 0.567 4.851 4.320 -0.060 0.000 0.259 186 K C 0.860 177.465 176.600 0.008 0.000 0.960 186 K CA -0.753 55.532 56.287 -0.003 0.000 0.872 186 K CB 1.430 33.926 32.500 -0.007 0.000 1.079 186 K HN 0.524 nan 8.250 nan 0.000 0.440 187 G N -0.247 108.559 108.800 0.009 0.000 2.553 187 G HA2 0.060 3.985 3.960 -0.060 0.000 0.278 187 G HA3 0.060 3.985 3.960 -0.060 0.000 0.278 187 G C 0.504 175.410 174.900 0.010 0.000 1.349 187 G CA -0.320 44.787 45.100 0.013 0.000 1.037 187 G HN 0.623 nan 8.290 nan 0.000 0.508 188 T N -2.020 112.541 114.554 0.011 0.000 3.214 188 T HA 0.230 4.544 4.350 -0.060 0.000 0.264 188 T C -0.117 174.589 174.700 0.010 0.000 1.012 188 T CA -0.287 61.819 62.100 0.009 0.000 0.901 188 T CB -0.234 68.640 68.868 0.009 0.000 1.070 188 T HN 0.307 nan 8.240 nan 0.000 0.561 189 D N 1.842 122.248 120.400 0.011 0.000 2.443 189 D HA 0.428 5.032 4.640 -0.060 0.000 0.234 189 D C 1.552 177.859 176.300 0.011 0.000 1.172 189 D CA 1.634 55.641 54.000 0.012 0.000 0.878 189 D CB -0.096 40.713 40.800 0.015 0.000 1.204 189 D HN 0.431 nan 8.370 nan 0.000 0.453 190 G N 1.544 110.351 108.800 0.011 0.000 2.629 190 G HA2 -0.365 3.559 3.960 -0.060 0.000 0.313 190 G HA3 -0.365 3.559 3.960 -0.060 0.000 0.313 190 G C 0.607 175.512 174.900 0.009 0.000 1.217 190 G CA -0.001 45.105 45.100 0.011 0.000 0.994 190 G HN 0.498 nan 8.290 nan 0.000 0.549 191 R N 1.513 122.018 120.500 0.008 0.000 2.449 191 R HA 0.479 4.784 4.340 -0.060 0.000 0.262 191 R C 2.334 178.638 176.300 0.005 0.000 1.006 191 R CA 1.135 57.239 56.100 0.007 0.000 1.104 191 R CB -0.751 29.553 30.300 0.007 0.000 1.206 191 R HN 0.675 nan 8.270 nan 0.000 0.538 192 A N 1.354 124.177 122.820 0.005 0.000 1.877 192 A HA -0.113 4.171 4.320 -0.060 0.000 0.216 192 A C 1.967 179.554 177.584 0.005 0.000 1.186 192 A CA 1.012 53.052 52.037 0.004 0.000 0.620 192 A CB -0.135 18.868 19.000 0.005 0.000 0.822 192 A HN 0.109 nan 8.150 nan 0.000 0.443 193 I N -1.243 119.331 120.570 0.005 0.000 2.333 193 I HA 0.043 4.177 4.170 -0.060 0.000 0.246 193 I C 1.713 177.833 176.117 0.005 0.000 1.106 193 I CA 1.505 62.809 61.300 0.005 0.000 1.411 193 I CB -1.429 36.574 38.000 0.006 0.000 1.082 193 I HN 0.544 nan 8.210 nan 0.000 0.420 194 R N 0.000 120.503 120.500 0.005 0.000 2.786 194 R HA 0.000 4.304 4.340 -0.060 0.000 0.208 194 R CA 0.000 56.103 56.100 0.005 0.000 0.921 194 R CB 0.000 30.303 30.300 0.005 0.000 0.687 194 R HN 0.000 nan 8.270 nan 0.000 0.535