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 2phr_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYTA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.346 176.300 0.076 0.000 2.045 2 D CA 0.000 54.054 54.000 0.090 0.000 0.868 2 D CB 0.000 40.836 40.800 0.059 0.000 0.688 3 S N 0.346 116.101 115.700 0.092 0.000 2.548 3 S HA 0.815 5.280 4.470 -0.009 0.000 0.286 3 S C -1.191 173.478 174.600 0.115 0.000 1.098 3 S CA -0.791 57.459 58.200 0.082 0.000 0.930 3 S CB 2.918 66.147 63.200 0.047 0.000 1.070 3 S HN 0.127 nan 8.310 nan 0.000 0.480 4 L N 1.490 122.787 121.223 0.123 0.000 2.513 4 L HA 0.859 5.194 4.340 -0.009 0.000 0.261 4 L C -1.124 175.806 176.870 0.101 0.000 0.945 4 L CA 0.221 55.161 54.840 0.167 0.000 0.848 4 L CB 2.089 44.315 42.059 0.279 0.000 1.334 4 L HN 1.217 nan 8.230 nan 0.000 0.407 5 S N 2.802 118.538 115.700 0.061 0.000 2.537 5 S HA 0.928 5.393 4.470 -0.009 0.000 0.270 5 S C -1.121 173.431 174.600 -0.081 0.000 1.142 5 S CA -0.591 57.542 58.200 -0.113 0.000 0.870 5 S CB 1.610 64.731 63.200 -0.131 0.000 1.112 5 S HN 1.100 nan 8.310 nan 0.000 0.466 6 F N -1.388 118.431 119.950 -0.218 0.000 2.654 6 F HA 0.948 5.469 4.527 -0.010 0.000 0.308 6 F C -0.412 175.166 175.800 -0.370 0.000 1.108 6 F CA -0.677 57.102 58.000 -0.368 0.000 0.957 6 F CB 1.160 39.765 39.000 -0.657 0.000 1.309 6 F HN 0.959 nan 8.300 nan 0.000 0.446 7 G N 1.126 109.836 108.800 -0.150 0.000 2.719 7 G HA2 0.618 4.573 3.960 -0.009 0.000 0.298 7 G HA3 0.618 4.573 3.960 -0.009 0.000 0.298 7 G C -2.382 172.385 174.900 -0.221 0.000 1.433 7 G CA -0.702 44.322 45.100 -0.127 0.000 1.034 7 G HN 0.522 nan 8.290 nan 0.000 0.517 8 F N 2.892 122.806 119.950 -0.060 0.000 2.359 8 F HA 0.356 4.878 4.527 -0.009 0.000 0.370 8 F C -1.666 173.986 175.800 -0.247 0.000 1.077 8 F CA -2.077 55.772 58.000 -0.252 0.000 1.136 8 F CB 2.772 41.404 39.000 -0.613 0.000 1.387 8 F HN 0.300 nan 8.300 nan 0.000 0.468 9 P HA -0.053 nan 4.420 nan 0.000 0.218 9 P C 0.293 177.590 177.300 -0.005 0.000 1.149 9 P CA 1.273 64.380 63.100 0.012 0.000 0.817 9 P CB 0.268 31.972 31.700 0.007 0.000 0.785 10 T N -5.118 109.394 114.554 -0.069 0.000 2.754 10 T HA 0.549 4.893 4.350 -0.009 0.000 0.296 10 T C -1.236 173.370 174.700 -0.156 0.000 1.205 10 T CA -0.704 61.382 62.100 -0.023 0.000 1.009 10 T CB 0.895 69.807 68.868 0.074 0.000 1.368 10 T HN -0.303 nan 8.240 nan 0.000 0.509 11 F N 1.421 121.491 119.950 0.200 0.000 2.453 11 F HA 0.475 4.996 4.527 -0.010 0.000 0.358 11 F C -2.579 173.325 175.800 0.173 0.000 1.129 11 F CA -2.112 56.016 58.000 0.213 0.000 1.200 11 F CB 1.230 40.314 39.000 0.141 0.000 1.431 11 F HN 0.295 nan 8.300 nan 0.000 0.503 12 P HA 0.025 nan 4.420 nan 0.000 0.270 12 P C 0.846 178.277 177.300 0.219 0.000 1.223 12 P CA 0.177 63.402 63.100 0.208 0.000 0.785 12 P CB 0.837 32.633 31.700 0.160 0.000 0.923 13 S N -0.433 115.356 115.700 0.148 0.000 2.442 13 S HA -0.144 4.320 4.470 -0.009 0.000 0.236 13 S C 0.952 175.624 174.600 0.120 0.000 1.007 13 S CA 0.878 59.145 58.200 0.113 0.000 0.965 13 S CB -0.739 62.497 63.200 0.059 0.000 0.773 13 S HN 0.440 nan 8.310 nan 0.000 0.504 14 D N 2.525 123.002 120.400 0.130 0.000 2.608 14 D HA 0.163 4.798 4.640 -0.009 0.000 0.224 14 D C -0.410 175.992 176.300 0.171 0.000 1.123 14 D CA -0.026 54.047 54.000 0.121 0.000 1.030 14 D CB -0.207 40.650 40.800 0.095 0.000 1.093 14 D HN 0.251 nan 8.370 nan 0.000 0.497 15 Q N 1.817 121.745 119.800 0.215 0.000 2.256 15 Q HA 0.282 4.616 4.340 -0.009 0.000 0.257 15 Q C 0.626 176.752 176.000 0.211 0.000 0.936 15 Q CA -0.483 55.489 55.803 0.282 0.000 0.903 15 Q CB 2.186 31.183 28.738 0.431 0.000 1.263 15 Q HN 0.223 nan 8.270 nan 0.000 0.440 16 K N 0.789 121.288 120.400 0.165 0.000 2.474 16 K HA 0.191 4.506 4.320 -0.009 0.000 0.202 16 K C 0.277 176.882 176.600 0.008 0.000 1.248 16 K CA 0.214 56.549 56.287 0.081 0.000 0.946 16 K CB 0.779 33.308 32.500 0.049 0.000 1.102 16 K HN 0.391 nan 8.250 nan 0.000 0.541 17 N N 0.982 119.678 118.700 -0.006 0.000 2.238 17 N HA 0.171 4.906 4.740 -0.009 0.000 0.222 17 N C -0.268 175.066 175.510 -0.293 0.000 1.133 17 N CA 0.092 53.002 53.050 -0.233 0.000 0.854 17 N CB 1.035 39.285 38.487 -0.395 0.000 1.041 17 N HN 0.067 nan 8.380 nan 0.000 0.510 18 L N 1.077 122.210 121.223 -0.150 0.000 2.329 18 L HA 0.543 4.878 4.340 -0.009 0.000 0.279 18 L C -0.076 176.533 176.870 -0.434 0.000 1.014 18 L CA -0.673 53.971 54.840 -0.326 0.000 0.814 18 L CB 2.166 43.915 42.059 -0.518 0.000 1.257 18 L HN -0.177 nan 8.230 nan 0.000 0.424 19 I N 2.921 123.253 120.570 -0.396 0.000 2.312 19 I HA 0.252 4.417 4.170 -0.009 0.000 0.290 19 I C -0.721 175.199 176.117 -0.328 0.000 1.008 19 I CA -0.217 60.932 61.300 -0.251 0.000 1.226 19 I CB 0.708 38.619 38.000 -0.149 0.000 1.371 19 I HN 0.319 nan 8.210 nan 0.000 0.468 20 F N 5.157 125.092 119.950 -0.025 0.000 2.408 20 F HA 0.433 4.954 4.527 -0.009 0.000 0.344 20 F C 0.459 176.242 175.800 -0.028 0.000 1.112 20 F CA -0.317 57.665 58.000 -0.030 0.000 1.096 20 F CB 0.992 39.972 39.000 -0.033 0.000 1.129 20 F HN 0.389 nan 8.300 nan 0.000 0.486 21 Q N 1.540 121.418 119.800 0.130 0.000 2.394 21 Q HA 0.626 4.961 4.340 -0.009 0.000 0.273 21 Q C 0.438 176.465 176.000 0.045 0.000 1.089 21 Q CA -0.627 55.214 55.803 0.062 0.000 0.812 21 Q CB 2.543 31.294 28.738 0.022 0.000 1.353 21 Q HN 0.891 nan 8.270 nan 0.000 0.438 22 G N 2.051 110.861 108.800 0.017 0.000 2.550 22 G HA2 -0.299 3.655 3.960 -0.009 0.000 0.277 22 G HA3 -0.299 3.655 3.960 -0.009 0.000 0.277 22 G C -0.120 174.782 174.900 0.003 0.000 1.190 22 G CA 0.306 45.405 45.100 -0.002 0.000 0.971 22 G HN 0.754 nan 8.290 nan 0.000 0.559 23 D N 1.916 122.313 120.400 -0.006 0.000 2.328 23 D HA 0.415 5.049 4.640 -0.009 0.000 0.221 23 D C 1.423 177.721 176.300 -0.005 0.000 1.072 23 D CA 0.841 54.834 54.000 -0.012 0.000 0.850 23 D CB -0.097 40.693 40.800 -0.017 0.000 0.922 23 D HN 0.856 nan 8.370 nan 0.000 0.516 24 A N 1.517 124.357 122.820 0.033 0.000 2.511 24 A HA 0.291 4.605 4.320 -0.009 0.000 0.242 24 A C 0.473 178.071 177.584 0.023 0.000 1.069 24 A CA 0.229 52.310 52.037 0.074 0.000 0.763 24 A CB 0.131 19.230 19.000 0.165 0.000 1.001 24 A HN 0.244 nan 8.150 nan 0.000 0.498 25 Q N 1.431 121.205 119.800 -0.044 0.000 2.578 25 Q HA 0.571 4.906 4.340 -0.009 0.000 0.284 25 Q C -1.464 174.460 176.000 -0.127 0.000 0.960 25 Q CA -1.062 54.599 55.803 -0.237 0.000 0.809 25 Q CB 0.792 29.395 28.738 -0.226 0.000 1.462 25 Q HN 0.421 nan 8.270 nan 0.000 0.392 26 I N 1.507 121.976 120.570 -0.168 0.000 2.474 26 I HA 0.443 4.608 4.170 -0.009 0.000 0.287 26 I C -0.351 175.754 176.117 -0.021 0.000 1.048 26 I CA -0.024 61.258 61.300 -0.029 0.000 1.383 26 I CB 0.966 38.990 38.000 0.040 0.000 1.412 26 I HN 0.653 nan 8.210 nan 0.000 0.531 27 K N 6.039 126.451 120.400 0.019 0.000 2.589 27 K HA 0.284 4.598 4.320 -0.009 0.000 0.253 27 K C -0.440 176.190 176.600 0.051 0.000 0.974 27 K CA -0.630 55.670 56.287 0.022 0.000 0.835 27 K CB 0.912 33.416 32.500 0.006 0.000 1.272 27 K HN 0.794 nan 8.250 nan 0.000 0.444 28 N N 2.816 121.550 118.700 0.056 0.000 2.738 28 N HA -0.195 4.539 4.740 -0.009 0.000 0.249 28 N C -0.502 175.067 175.510 0.099 0.000 1.047 28 N CA 1.286 54.377 53.050 0.068 0.000 0.707 28 N CB -1.306 37.216 38.487 0.058 0.000 0.937 28 N HN 0.938 nan 8.380 nan 0.000 0.545 29 N N -2.557 116.218 118.700 0.124 0.000 2.714 29 N HA -0.216 4.518 4.740 -0.009 0.000 0.250 29 N C -0.258 175.404 175.510 0.253 0.000 1.117 29 N CA 1.515 54.672 53.050 0.180 0.000 0.719 29 N CB -0.842 37.732 38.487 0.144 0.000 1.081 29 N HN 0.824 nan 8.380 nan 0.000 0.557 30 A N -1.495 121.453 122.820 0.214 0.000 2.556 30 A HA 0.762 5.077 4.320 -0.009 0.000 0.294 30 A C -0.612 176.996 177.584 0.040 0.000 1.091 30 A CA -0.573 51.589 52.037 0.208 0.000 0.704 30 A CB 1.562 20.650 19.000 0.146 0.000 1.300 30 A HN 0.045 nan 8.150 nan 0.000 0.406 31 V N 2.452 122.262 119.914 -0.173 0.000 2.385 31 V HA 0.290 4.404 4.120 -0.009 0.000 0.269 31 V C -0.476 175.545 176.094 -0.121 0.000 1.043 31 V CA -0.406 61.743 62.300 -0.252 0.000 0.906 31 V CB 1.163 32.632 31.823 -0.591 0.000 0.995 31 V HN 0.763 nan 8.190 nan 0.000 0.467 32 Q N 4.905 124.676 119.800 -0.048 0.000 2.421 32 Q HA 0.380 4.714 4.340 -0.009 0.000 0.242 32 Q C 0.822 176.820 176.000 -0.003 0.000 1.024 32 Q CA -0.145 55.655 55.803 -0.006 0.000 0.891 32 Q CB 1.563 30.306 28.738 0.008 0.000 1.222 32 Q HN 0.697 nan 8.270 nan 0.000 0.483 33 L N 0.839 122.062 121.223 -0.001 0.000 2.093 33 L HA -0.095 4.239 4.340 -0.009 0.000 0.208 33 L C 1.159 178.031 176.870 0.003 0.000 1.085 33 L CA 1.140 55.972 54.840 -0.012 0.000 0.755 33 L CB -0.190 41.840 42.059 -0.049 0.000 0.904 33 L HN 0.469 nan 8.230 nan 0.000 0.435 34 T N -2.612 111.977 114.554 0.058 0.000 2.895 34 T HA 0.279 4.624 4.350 -0.009 0.000 0.283 34 T C -0.235 174.498 174.700 0.055 0.000 1.014 34 T CA -0.922 61.216 62.100 0.063 0.000 1.037 34 T CB 2.315 71.278 68.868 0.157 0.000 1.006 34 T HN -0.037 nan 8.240 nan 0.000 0.468 35 K N 1.211 121.625 120.400 0.024 0.000 2.469 35 K HA 0.281 4.596 4.320 -0.009 0.000 0.274 35 K C 0.016 176.620 176.600 0.007 0.000 0.983 35 K CA 0.031 56.319 56.287 0.003 0.000 0.974 35 K CB 0.088 32.578 32.500 -0.017 0.000 0.913 35 K HN 0.960 nan 8.250 nan 0.000 0.493 36 T N 0.051 114.602 114.554 -0.005 0.000 2.883 36 T HA 0.314 4.658 4.350 -0.009 0.000 0.296 36 T C -0.725 173.963 174.700 -0.021 0.000 1.117 36 T CA -1.056 61.041 62.100 -0.006 0.000 1.006 36 T CB 1.427 70.301 68.868 0.011 0.000 1.191 36 T HN 0.661 nan 8.240 nan 0.000 0.508 37 D N 0.410 120.795 120.400 -0.025 0.000 2.478 37 D HA 0.414 5.048 4.640 -0.009 0.000 0.274 37 D C 1.367 177.657 176.300 -0.016 0.000 1.234 37 D CA -0.628 53.355 54.000 -0.028 0.000 1.069 37 D CB -0.092 40.686 40.800 -0.036 0.000 1.113 37 D HN 0.346 nan 8.370 nan 0.000 0.571 38 S N -1.387 114.303 115.700 -0.016 0.000 2.370 38 S HA -0.206 4.259 4.470 -0.009 0.000 0.226 38 S C 2.120 176.718 174.600 -0.004 0.000 1.033 38 S CA 1.586 59.780 58.200 -0.010 0.000 1.011 38 S CB -1.409 61.785 63.200 -0.011 0.000 0.852 38 S HN 0.706 nan 8.310 nan 0.000 0.457 39 N N 0.433 119.131 118.700 -0.003 0.000 2.453 39 N HA 0.213 4.947 4.740 -0.009 0.000 0.183 39 N C 1.441 176.957 175.510 0.009 0.000 1.041 39 N CA 1.294 54.346 53.050 0.004 0.000 0.900 39 N CB -0.749 37.741 38.487 0.005 0.000 0.961 39 N HN 0.741 nan 8.380 nan 0.000 0.443 40 G N -1.065 107.740 108.800 0.008 0.000 2.159 40 G HA2 -0.192 3.762 3.960 -0.009 0.000 0.227 40 G HA3 -0.192 3.762 3.960 -0.009 0.000 0.227 40 G C -0.262 174.652 174.900 0.023 0.000 0.986 40 G CA 0.081 45.190 45.100 0.015 0.000 0.651 40 G HN 0.748 nan 8.290 nan 0.000 0.523 41 N N 2.268 120.980 118.700 0.019 0.000 2.524 41 N HA 0.460 5.195 4.740 -0.009 0.000 0.283 41 N C -2.312 173.215 175.510 0.028 0.000 1.142 41 N CA -1.324 51.747 53.050 0.035 0.000 0.984 41 N CB 1.581 40.089 38.487 0.034 0.000 1.155 41 N HN 0.142 nan 8.380 nan 0.000 0.467 42 P HA 0.015 nan 4.420 nan 0.000 0.272 42 P C -0.675 176.573 177.300 -0.087 0.000 1.223 42 P CA -0.154 62.999 63.100 0.088 0.000 0.784 42 P CB 1.006 32.846 31.700 0.232 0.000 0.923 43 V N -1.359 118.462 119.914 -0.154 0.000 3.001 43 V HA 0.867 4.981 4.120 -0.009 0.000 0.314 43 V C -0.088 175.825 176.094 -0.301 0.000 1.099 43 V CA -1.377 60.699 62.300 -0.374 0.000 0.989 43 V CB 1.248 32.947 31.823 -0.206 0.000 1.040 43 V HN 0.721 nan 8.190 nan 0.000 0.434 44 A N 1.338 123.926 122.820 -0.388 0.000 2.296 44 A HA 0.660 4.974 4.320 -0.009 0.000 0.264 44 A C 0.833 178.384 177.584 -0.054 0.000 1.097 44 A CA 0.319 52.292 52.037 -0.108 0.000 0.811 44 A CB -0.087 18.876 19.000 -0.061 0.000 1.072 44 A HN 2.224 nan 8.150 nan 0.000 0.495 45 S N -0.830 114.865 115.700 -0.009 0.000 3.527 45 S HA -0.104 4.360 4.470 -0.009 0.000 0.409 45 S C -0.072 174.516 174.600 -0.020 0.000 0.900 45 S CA 1.080 59.271 58.200 -0.015 0.000 1.320 45 S CB -1.732 61.454 63.200 -0.024 0.000 0.915 45 S HN 1.722 nan 8.310 nan 0.000 0.575 46 T N 0.403 114.951 114.554 -0.010 0.000 2.933 46 T HA 0.659 5.004 4.350 -0.009 0.000 0.305 46 T C -0.831 173.851 174.700 -0.030 0.000 1.092 46 T CA -0.444 61.647 62.100 -0.017 0.000 1.008 46 T CB 1.608 70.472 68.868 -0.006 0.000 1.102 46 T HN 0.320 nan 8.240 nan 0.000 0.469 47 V N 2.653 122.542 119.914 -0.042 0.000 2.841 47 V HA 0.968 5.082 4.120 -0.009 0.000 0.310 47 V C 0.415 176.475 176.094 -0.058 0.000 1.090 47 V CA -0.474 61.786 62.300 -0.067 0.000 0.930 47 V CB 2.018 33.800 31.823 -0.069 0.000 1.014 47 V HN 1.246 nan 8.190 nan 0.000 0.425 48 G N 3.196 111.951 108.800 -0.074 0.000 2.742 48 G HA2 0.787 4.742 3.960 -0.009 0.000 0.296 48 G HA3 0.787 4.742 3.960 -0.009 0.000 0.296 48 G C -1.576 173.298 174.900 -0.045 0.000 1.436 48 G CA -0.798 44.278 45.100 -0.039 0.000 0.928 48 G HN 0.615 nan 8.290 nan 0.000 0.520 49 R N -0.063 120.435 120.500 -0.003 0.000 2.739 49 R HA 0.712 5.047 4.340 -0.009 0.000 0.271 49 R C -0.913 175.401 176.300 0.024 0.000 1.010 49 R CA -0.977 55.137 56.100 0.024 0.000 0.897 49 R CB 2.471 32.794 30.300 0.039 0.000 1.236 49 R HN 0.744 nan 8.270 nan 0.000 0.466 50 I N -1.308 119.264 120.570 0.003 0.000 2.769 50 I HA 0.651 4.815 4.170 -0.009 0.000 0.298 50 I C -1.320 174.738 176.117 -0.098 0.000 1.128 50 I CA -1.191 60.028 61.300 -0.135 0.000 1.031 50 I CB 2.227 40.069 38.000 -0.263 0.000 1.235 50 I HN 0.368 nan 8.210 nan 0.000 0.423 51 L N 3.876 125.020 121.223 -0.131 0.000 2.409 51 L HA 0.520 4.855 4.340 -0.009 0.000 0.262 51 L C -1.019 175.860 176.870 0.014 0.000 0.992 51 L CA -0.648 54.143 54.840 -0.082 0.000 0.817 51 L CB 2.605 44.588 42.059 -0.127 0.000 1.350 51 L HN 0.549 nan 8.230 nan 0.000 0.411 52 F N 0.700 120.637 119.950 -0.023 0.000 2.399 52 F HA 0.152 4.674 4.527 -0.009 0.000 0.342 52 F C 1.505 177.224 175.800 -0.134 0.000 1.106 52 F CA 0.214 58.142 58.000 -0.120 0.000 1.196 52 F CB 1.624 40.438 39.000 -0.311 0.000 1.163 52 F HN 0.643 nan 8.300 nan 0.000 0.547 53 S N 4.133 119.381 115.700 -0.753 0.000 2.368 53 S HA 0.018 4.482 4.470 -0.009 0.000 0.225 53 S C 1.042 175.437 174.600 -0.342 0.000 1.030 53 S CA 0.407 58.315 58.200 -0.486 0.000 0.999 53 S CB -0.814 62.102 63.200 -0.474 0.000 0.844 53 S HN 0.823 nan 8.310 nan 0.000 0.459 54 A N 2.163 124.732 122.820 -0.417 0.000 2.488 54 A HA 0.352 4.666 4.320 -0.009 0.000 0.249 54 A C 0.257 177.925 177.584 0.140 0.000 1.083 54 A CA -0.433 51.584 52.037 -0.032 0.000 0.768 54 A CB -0.001 19.103 19.000 0.173 0.000 1.017 54 A HN 0.616 nan 8.150 nan 0.000 0.496 55 Q N 0.855 120.734 119.800 0.131 0.000 2.327 55 Q HA 0.402 4.736 4.340 -0.009 0.000 0.254 55 Q C -0.684 175.566 176.000 0.416 0.000 0.952 55 Q CA -0.316 55.626 55.803 0.231 0.000 0.884 55 Q CB 1.393 30.240 28.738 0.182 0.000 1.224 55 Q HN 0.523 nan 8.270 nan 0.000 0.422 56 V N 1.993 122.117 119.914 0.349 0.000 2.427 56 V HA 0.086 4.201 4.120 -0.009 0.000 0.286 56 V C -0.252 175.931 176.094 0.149 0.000 1.034 56 V CA -0.487 61.987 62.300 0.290 0.000 0.893 56 V CB 1.115 33.064 31.823 0.210 0.000 0.982 56 V HN 0.739 nan 8.190 nan 0.000 0.452 57 H N 4.230 123.134 119.070 -0.277 0.000 3.008 57 H HA 0.161 4.713 4.556 -0.007 0.000 0.268 57 H C 0.792 175.916 175.328 -0.340 0.000 1.323 57 H CA -0.686 54.836 56.048 -0.877 0.000 1.401 57 H CB 0.963 30.004 29.762 -1.202 0.000 1.556 57 H HN 0.625 nan 8.280 nan 0.000 0.502 58 L N 7.009 128.191 121.223 -0.068 0.000 2.109 58 L HA 0.016 4.350 4.340 -0.009 0.000 0.207 58 L C -0.042 176.940 176.870 0.187 0.000 1.086 58 L CA 0.927 55.843 54.840 0.126 0.000 0.760 58 L CB 0.031 42.236 42.059 0.244 0.000 0.910 58 L HN 0.616 nan 8.230 nan 0.000 0.437 59 W N -1.290 119.883 121.300 -0.212 0.000 3.146 59 W HA 0.497 5.153 4.660 -0.005 0.000 0.319 59 W C -1.207 175.116 176.519 -0.326 0.000 1.258 59 W CA -0.964 56.248 57.345 -0.221 0.000 1.189 59 W CB 0.630 30.050 29.460 -0.067 0.000 1.412 59 W HN -0.070 nan 8.180 nan 0.000 0.567 60 E N 1.713 121.849 120.200 -0.107 0.000 2.316 60 E HA 0.181 4.525 4.350 -0.009 0.000 0.254 60 E C 0.965 177.608 176.600 0.071 0.000 0.902 60 E CA -0.192 56.100 56.400 -0.180 0.000 0.801 60 E CB 1.786 31.323 29.700 -0.273 0.000 1.270 60 E HN 0.412 nan 8.360 nan 0.000 0.414 61 K N 1.581 122.033 120.400 0.086 0.000 2.103 61 K HA -0.162 4.153 4.320 -0.009 0.000 0.207 61 K C 1.888 178.560 176.600 0.120 0.000 1.048 61 K CA 1.685 58.105 56.287 0.220 0.000 0.930 61 K CB -0.980 31.650 32.500 0.217 0.000 0.716 61 K HN 0.380 nan 8.250 nan 0.000 0.444 62 S N 1.575 117.318 115.700 0.071 0.000 2.368 62 S HA -0.228 4.236 4.470 -0.009 0.000 0.226 62 S C 2.051 176.685 174.600 0.057 0.000 1.044 62 S CA 2.446 60.682 58.200 0.061 0.000 1.062 62 S CB -0.753 62.483 63.200 0.060 0.000 0.931 62 S HN 0.907 nan 8.310 nan 0.000 0.440 63 S N -0.645 115.084 115.700 0.049 0.000 2.540 63 S HA 0.558 5.022 4.470 -0.009 0.000 0.218 63 S C 1.000 175.627 174.600 0.045 0.000 0.977 63 S CA 1.073 59.297 58.200 0.039 0.000 0.918 63 S CB -0.223 62.991 63.200 0.023 0.000 0.806 63 S HN 1.507 nan 8.310 nan 0.000 0.496 64 S N 0.595 116.339 115.700 0.073 0.000 3.561 64 S HA -0.214 4.250 4.470 -0.009 0.000 0.318 64 S C 0.281 174.924 174.600 0.070 0.000 1.181 64 S CA 0.892 59.142 58.200 0.084 0.000 0.916 64 S CB -2.051 61.181 63.200 0.055 0.000 0.966 64 S HN 0.727 nan 8.310 nan 0.000 0.550 65 R N -0.315 120.222 120.500 0.062 0.000 2.536 65 R HA 0.755 5.090 4.340 -0.009 0.000 0.279 65 R C -0.371 175.978 176.300 0.082 0.000 1.001 65 R CA -0.672 55.451 56.100 0.038 0.000 1.027 65 R CB 1.583 31.876 30.300 -0.012 0.000 1.096 65 R HN 0.243 nan 8.270 nan 0.000 0.502 66 V N 1.299 121.262 119.914 0.082 0.000 2.709 66 V HA 0.475 4.589 4.120 -0.009 0.000 0.308 66 V C -0.245 175.930 176.094 0.135 0.000 1.062 66 V CA -1.045 61.346 62.300 0.152 0.000 0.901 66 V CB 1.866 33.786 31.823 0.162 0.000 1.003 66 V HN 0.953 nan 8.190 nan 0.000 0.425 67 A N 3.746 126.677 122.820 0.185 0.000 2.322 67 A HA 0.679 4.993 4.320 -0.009 0.000 0.269 67 A C 0.167 177.922 177.584 0.284 0.000 1.094 67 A CA -0.399 51.750 52.037 0.187 0.000 0.807 67 A CB 0.303 19.416 19.000 0.189 0.000 1.047 67 A HN 0.982 nan 8.150 nan 0.000 0.487 68 N N -0.423 118.375 118.700 0.164 0.000 2.476 68 N HA 0.732 5.466 4.740 -0.009 0.000 0.276 68 N C -0.884 174.735 175.510 0.182 0.000 1.204 68 N CA -0.346 52.752 53.050 0.080 0.000 0.974 68 N CB 1.244 39.697 38.487 -0.057 0.000 1.204 68 N HN 0.778 nan 8.380 nan 0.000 0.543 69 F N -3.024 116.974 119.950 0.080 0.000 2.703 69 F HA 0.476 4.998 4.527 -0.009 0.000 0.308 69 F C -1.420 174.312 175.800 -0.113 0.000 1.126 69 F CA -0.950 56.989 58.000 -0.102 0.000 0.959 69 F CB 1.289 40.275 39.000 -0.023 0.000 1.297 69 F HN 0.615 nan 8.300 nan 0.000 0.441 70 Q N 2.090 121.889 119.800 -0.002 0.000 2.271 70 Q HA 0.600 4.934 4.340 -0.009 0.000 0.268 70 Q C -1.984 173.988 176.000 -0.048 0.000 1.021 70 Q CA -0.557 55.251 55.803 0.008 0.000 0.802 70 Q CB 2.260 30.948 28.738 -0.083 0.000 1.282 70 Q HN 0.965 nan 8.270 nan 0.000 0.431 71 S N 3.351 119.146 115.700 0.160 0.000 2.552 71 S HA 0.385 4.850 4.470 -0.009 0.000 0.314 71 S C -1.430 173.324 174.600 0.257 0.000 1.099 71 S CA -0.427 57.933 58.200 0.267 0.000 1.070 71 S CB 1.501 64.763 63.200 0.104 0.000 0.998 71 S HN 0.686 nan 8.310 nan 0.000 0.474 72 Q N 4.092 124.094 119.800 0.336 0.000 2.333 72 Q HA 0.721 5.056 4.340 -0.009 0.000 0.267 72 Q C -1.424 174.856 176.000 0.468 0.000 1.012 72 Q CA -0.782 55.144 55.803 0.204 0.000 0.824 72 Q CB 1.002 29.802 28.738 0.105 0.000 1.290 72 Q HN 0.708 nan 8.270 nan 0.000 0.449 73 F N -0.168 119.933 119.950 0.251 0.000 2.713 73 F HA 0.750 5.271 4.527 -0.009 0.000 0.311 73 F C -1.445 174.449 175.800 0.156 0.000 1.141 73 F CA -0.954 57.204 58.000 0.263 0.000 0.939 73 F CB 1.138 40.306 39.000 0.280 0.000 1.325 73 F HN 0.391 nan 8.300 nan 0.000 0.453 74 S N 1.236 117.158 115.700 0.370 0.000 2.541 74 S HA 0.918 5.382 4.470 -0.009 0.000 0.280 74 S C -1.308 173.466 174.600 0.291 0.000 1.112 74 S CA -0.619 57.693 58.200 0.186 0.000 0.925 74 S CB 2.049 65.300 63.200 0.084 0.000 1.067 74 S HN 1.453 nan 8.310 nan 0.000 0.479 75 F N -0.809 119.180 119.950 0.065 0.000 2.662 75 F HA 0.910 5.431 4.527 -0.009 0.000 0.312 75 F C -0.834 175.007 175.800 0.068 0.000 1.113 75 F CA -0.772 57.252 58.000 0.040 0.000 0.951 75 F CB 1.249 40.244 39.000 -0.009 0.000 1.344 75 F HN 0.834 nan 8.300 nan 0.000 0.462 76 S N 1.427 117.255 115.700 0.212 0.000 2.569 76 S HA 0.869 5.334 4.470 -0.009 0.000 0.280 76 S C -1.633 173.107 174.600 0.233 0.000 1.111 76 S CA -0.869 57.409 58.200 0.130 0.000 0.887 76 S CB 1.862 65.112 63.200 0.083 0.000 1.095 76 S HN 0.878 nan 8.310 nan 0.000 0.476 77 L N 1.142 122.478 121.223 0.188 0.000 2.362 77 L HA 0.894 5.229 4.340 -0.009 0.000 0.275 77 L C -0.028 176.873 176.870 0.052 0.000 0.998 77 L CA -0.761 54.146 54.840 0.112 0.000 0.820 77 L CB 1.839 43.999 42.059 0.169 0.000 1.270 77 L HN 0.992 nan 8.230 nan 0.000 0.415 78 K N 1.117 121.524 120.400 0.013 0.000 2.464 78 K HA 0.840 5.155 4.320 -0.009 0.000 0.253 78 K C -1.014 175.592 176.600 0.010 0.000 0.933 78 K CA -0.628 55.669 56.287 0.017 0.000 0.801 78 K CB 2.238 34.756 32.500 0.030 0.000 1.271 78 K HN 0.559 nan 8.250 nan 0.000 0.430 79 S N 1.666 117.370 115.700 0.007 0.000 2.542 79 S HA 0.624 5.089 4.470 -0.009 0.000 0.276 79 S C -2.326 172.272 174.600 -0.003 0.000 1.148 79 S CA -0.646 57.556 58.200 0.002 0.000 0.886 79 S CB 1.933 65.099 63.200 -0.057 0.000 1.109 79 S HN 0.410 nan 8.310 nan 0.000 0.458 80 P HA 0.166 nan 4.420 nan 0.000 0.221 80 P C -0.125 177.162 177.300 -0.022 0.000 1.150 80 P CA 0.571 63.683 63.100 0.020 0.000 0.800 80 P CB 0.071 31.816 31.700 0.074 0.000 0.787 81 L N -1.285 119.887 121.223 -0.086 0.000 2.456 81 L HA 0.191 4.525 4.340 -0.009 0.000 0.257 81 L C 1.816 178.642 176.870 -0.072 0.000 1.162 81 L CA -0.031 54.741 54.840 -0.114 0.000 0.808 81 L CB 0.372 42.281 42.059 -0.251 0.000 1.136 81 L HN -0.165 nan 8.230 nan 0.000 0.466 82 S N 0.375 116.045 115.700 -0.050 0.000 2.478 82 S HA -0.005 4.459 4.470 -0.009 0.000 0.222 82 S C 0.620 175.212 174.600 -0.013 0.000 1.008 82 S CA 0.348 58.532 58.200 -0.027 0.000 0.928 82 S CB -0.248 62.943 63.200 -0.016 0.000 0.781 82 S HN 0.822 nan 8.310 nan 0.000 0.518 83 N N 1.118 119.809 118.700 -0.015 0.000 2.918 83 N HA 0.442 5.176 4.740 -0.009 0.000 0.270 83 N C -0.075 175.457 175.510 0.036 0.000 1.536 83 N CA -0.420 52.654 53.050 0.039 0.000 0.877 83 N CB 0.611 39.138 38.487 0.067 0.000 1.190 83 N HN 0.143 nan 8.380 nan 0.000 0.492 84 G N 0.088 108.893 108.800 0.008 0.000 2.544 84 G HA2 0.547 4.502 3.960 -0.009 0.000 0.242 84 G HA3 0.547 4.502 3.960 -0.009 0.000 0.242 84 G C -0.514 174.436 174.900 0.084 0.000 1.247 84 G CA -0.172 44.912 45.100 -0.026 0.000 0.840 84 G HN 0.732 nan 8.290 nan 0.000 0.578 85 A N 0.746 123.591 122.820 0.041 0.000 2.566 85 A HA 0.699 5.014 4.320 -0.009 0.000 0.292 85 A C 0.168 177.885 177.584 0.222 0.000 1.112 85 A CA -0.559 51.542 52.037 0.106 0.000 0.707 85 A CB 1.492 20.359 19.000 -0.222 0.000 1.302 85 A HN 0.522 nan 8.150 nan 0.000 0.409 86 D N -0.429 120.143 120.400 0.286 0.000 2.454 86 D HA 0.393 5.028 4.640 -0.009 0.000 0.219 86 D C 0.701 177.197 176.300 0.326 0.000 1.081 86 D CA 1.529 55.674 54.000 0.242 0.000 0.867 86 D CB 1.248 42.131 40.800 0.139 0.000 1.054 86 D HN 1.176 nan 8.370 nan 0.000 0.500 87 G N 0.980 110.033 108.800 0.421 0.000 2.359 87 G HA2 0.135 4.089 3.960 -0.009 0.000 0.314 87 G HA3 0.135 4.089 3.960 -0.009 0.000 0.314 87 G C -1.869 173.128 174.900 0.161 0.000 1.364 87 G CA -0.778 44.540 45.100 0.363 0.000 0.978 87 G HN 0.090 nan 8.290 nan 0.000 0.615 88 I N 0.017 120.676 120.570 0.149 0.000 2.785 88 I HA 0.867 5.031 4.170 -0.009 0.000 0.302 88 I C -0.158 175.999 176.117 0.066 0.000 1.069 88 I CA -0.972 60.310 61.300 -0.029 0.000 1.045 88 I CB 1.974 39.814 38.000 -0.265 0.000 1.236 88 I HN 1.568 nan 8.210 nan 0.000 0.429 89 A N 5.498 128.351 122.820 0.054 0.000 2.520 89 A HA 0.581 4.896 4.320 -0.009 0.000 0.298 89 A C -1.661 175.988 177.584 0.107 0.000 1.051 89 A CA -0.418 51.701 52.037 0.136 0.000 0.690 89 A CB 1.181 20.199 19.000 0.029 0.000 1.281 89 A HN 0.618 nan 8.150 nan 0.000 0.402 90 F N 3.521 123.432 119.950 -0.064 0.000 2.404 90 F HA 0.742 5.263 4.527 -0.010 0.000 0.345 90 F C -0.786 174.929 175.800 -0.142 0.000 1.110 90 F CA -1.410 56.288 58.000 -0.503 0.000 1.130 90 F CB 0.567 39.309 39.000 -0.431 0.000 1.129 90 F HN 0.572 nan 8.300 nan 0.000 0.500 91 F N 5.330 124.544 119.950 -1.226 0.000 2.643 91 F HA 0.818 5.341 4.527 -0.007 0.000 0.314 91 F C -1.955 173.285 175.800 -0.933 0.000 1.096 91 F CA -2.086 55.378 58.000 -0.893 0.000 0.953 91 F CB 1.053 39.748 39.000 -0.509 0.000 1.345 91 F HN 0.275 nan 8.300 nan 0.000 0.468 92 I N 2.179 122.404 120.570 -0.574 0.000 2.466 92 I HA 0.822 4.987 4.170 -0.009 0.000 0.289 92 I C -0.481 175.511 176.117 -0.209 0.000 1.026 92 I CA -0.859 60.141 61.300 -0.499 0.000 1.078 92 I CB 1.576 39.351 38.000 -0.376 0.000 1.249 92 I HN 1.065 nan 8.210 nan 0.000 0.429 93 A N 6.693 129.401 122.820 -0.187 0.000 2.588 93 A HA 0.874 5.189 4.320 -0.009 0.000 0.290 93 A C -2.996 174.566 177.584 -0.036 0.000 1.136 93 A CA -1.595 50.416 52.037 -0.045 0.000 0.681 93 A CB 1.419 20.463 19.000 0.074 0.000 1.282 93 A HN 0.380 nan 8.150 nan 0.000 0.421 94 P HA 0.185 nan 4.420 nan 0.000 0.268 94 P C -2.006 175.291 177.300 -0.005 0.000 1.208 94 P CA -0.607 62.501 63.100 0.014 0.000 0.777 94 P CB 0.247 31.957 31.700 0.016 0.000 0.875 95 P HA -0.190 nan 4.420 nan 0.000 0.217 95 P C 0.651 177.931 177.300 -0.033 0.000 1.148 95 P CA 1.543 64.632 63.100 -0.019 0.000 0.828 95 P CB -0.225 31.466 31.700 -0.015 0.000 0.783 96 D N -2.280 118.104 120.400 -0.026 0.000 2.336 96 D HA -0.012 4.623 4.640 -0.009 0.000 0.228 96 D C 0.280 176.566 176.300 -0.023 0.000 1.120 96 D CA 0.122 54.105 54.000 -0.029 0.000 0.839 96 D CB -0.981 39.801 40.800 -0.029 0.000 0.932 96 D HN 0.012 nan 8.370 nan 0.000 0.509 97 T N 0.858 115.404 114.554 -0.014 0.000 2.946 97 T HA 0.253 4.597 4.350 -0.009 0.000 0.311 97 T C 0.158 174.853 174.700 -0.009 0.000 1.063 97 T CA 0.380 62.476 62.100 -0.006 0.000 1.139 97 T CB 0.514 69.408 68.868 0.043 0.000 0.994 97 T HN 0.435 nan 8.240 nan 0.000 0.547 98 T N 2.189 116.724 114.554 -0.033 0.000 2.865 98 T HA 0.570 4.915 4.350 -0.009 0.000 0.294 98 T C -0.032 174.624 174.700 -0.073 0.000 1.119 98 T CA -1.020 61.056 62.100 -0.039 0.000 1.007 98 T CB 0.710 69.556 68.868 -0.035 0.000 1.225 98 T HN 0.565 nan 8.240 nan 0.000 0.515 99 I N 2.568 123.095 120.570 -0.073 0.000 2.581 99 I HA 0.198 4.362 4.170 -0.009 0.000 0.285 99 I C -2.043 174.021 176.117 -0.087 0.000 1.129 99 I CA -1.514 59.726 61.300 -0.101 0.000 1.397 99 I CB 0.102 38.054 38.000 -0.080 0.000 1.399 99 I HN 0.472 nan 8.210 nan 0.000 0.537 100 P HA 0.050 nan 4.420 nan 0.000 0.271 100 P C -0.495 176.773 177.300 -0.053 0.000 1.216 100 P CA -0.394 62.660 63.100 -0.076 0.000 0.776 100 P CB 0.542 32.188 31.700 -0.090 0.000 0.881 101 S N 1.551 117.229 115.700 -0.036 0.000 2.537 101 S HA 0.368 4.832 4.470 -0.009 0.000 0.286 101 S C 1.231 175.821 174.600 -0.017 0.000 1.299 101 S CA 0.148 58.333 58.200 -0.025 0.000 1.067 101 S CB -0.318 62.871 63.200 -0.019 0.000 0.864 101 S HN 1.005 nan 8.310 nan 0.000 0.494 102 G N 2.008 110.800 108.800 -0.014 0.000 2.143 102 G HA2 -0.303 3.652 3.960 -0.009 0.000 0.248 102 G HA3 -0.303 3.652 3.960 -0.009 0.000 0.248 102 G C 0.535 175.437 174.900 0.003 0.000 0.991 102 G CA 0.336 45.435 45.100 -0.001 0.000 0.689 102 G HN 1.822 nan 8.290 nan 0.000 0.522 103 S N -0.380 115.311 115.700 -0.015 0.000 2.660 103 S HA 0.547 5.012 4.470 -0.009 0.000 0.227 103 S C 1.443 176.036 174.600 -0.013 0.000 0.948 103 S CA 0.685 58.875 58.200 -0.016 0.000 0.948 103 S CB 0.524 63.689 63.200 -0.060 0.000 0.779 103 S HN 1.457 nan 8.310 nan 0.000 0.487 104 G N 0.691 109.489 108.800 -0.003 0.000 2.570 104 G HA2 0.483 4.438 3.960 -0.009 0.000 0.276 104 G HA3 0.483 4.438 3.960 -0.009 0.000 0.276 104 G C 0.923 175.840 174.900 0.029 0.000 1.346 104 G CA -0.146 44.952 45.100 -0.003 0.000 1.034 104 G HN 1.106 nan 8.290 nan 0.000 0.512 105 G N -0.472 108.340 108.800 0.021 0.000 2.634 105 G HA2 -0.037 3.918 3.960 -0.009 0.000 0.309 105 G HA3 -0.037 3.918 3.960 -0.009 0.000 0.309 105 G C 1.563 176.527 174.900 0.107 0.000 1.265 105 G CA 1.115 46.240 45.100 0.041 0.000 0.998 105 G HN 1.840 nan 8.290 nan 0.000 0.551 106 G N -0.272 108.652 108.800 0.208 0.000 2.586 106 G HA2 0.193 4.147 3.960 -0.009 0.000 0.215 106 G HA3 0.193 4.147 3.960 -0.009 0.000 0.215 106 G C 1.594 176.700 174.900 0.343 0.000 1.128 106 G CA 1.116 46.441 45.100 0.375 0.000 0.774 106 G HN 0.666 nan 8.290 nan 0.000 0.543 107 L N -0.210 121.125 121.223 0.186 0.000 2.591 107 L HA 0.294 4.628 4.340 -0.009 0.000 0.228 107 L C 1.154 178.065 176.870 0.069 0.000 1.133 107 L CA -0.141 54.742 54.840 0.072 0.000 0.880 107 L CB -0.135 41.952 42.059 0.046 0.000 1.033 107 L HN 0.141 nan 8.230 nan 0.000 0.450 108 L N 0.306 121.556 121.223 0.044 0.000 4.312 108 L HA -0.325 4.010 4.340 -0.009 0.000 0.427 108 L C 1.191 177.979 176.870 -0.137 0.000 1.149 108 L CA 0.460 55.279 54.840 -0.035 0.000 0.978 108 L CB -2.461 39.590 42.059 -0.013 0.000 1.963 108 L HN 0.573 nan 8.230 nan 0.000 0.970 109 G N -0.996 107.728 108.800 -0.126 0.000 2.143 109 G HA2 -0.319 3.635 3.960 -0.009 0.000 0.248 109 G HA3 -0.319 3.635 3.960 -0.009 0.000 0.248 109 G C 0.571 175.273 174.900 -0.330 0.000 0.991 109 G CA 0.476 45.459 45.100 -0.195 0.000 0.689 109 G HN 0.422 nan 8.290 nan 0.000 0.522 110 L N -2.205 118.811 121.223 -0.345 0.000 2.609 110 L HA 0.494 4.828 4.340 -0.009 0.000 0.230 110 L C 0.584 176.981 176.870 -0.788 0.000 1.064 110 L CA 0.195 54.636 54.840 -0.664 0.000 0.873 110 L CB 0.237 41.816 42.059 -0.800 0.000 1.139 110 L HN 0.143 nan 8.230 nan 0.000 0.490 111 F N -0.266 119.554 119.950 -0.216 0.000 2.577 111 F HA 0.667 5.190 4.527 -0.008 0.000 0.318 111 F C 0.333 176.046 175.800 -0.145 0.000 1.065 111 F CA -1.173 56.716 58.000 -0.185 0.000 0.929 111 F CB 1.196 40.061 39.000 -0.226 0.000 1.237 111 F HN -0.299 nan 8.300 nan 0.000 0.468 112 A N 2.377 125.243 122.820 0.078 0.000 2.327 112 A HA 0.548 4.863 4.320 -0.009 0.000 0.283 112 A C -1.990 175.608 177.584 0.024 0.000 1.127 112 A CA -1.420 50.633 52.037 0.025 0.000 0.810 112 A CB 0.439 19.444 19.000 0.008 0.000 1.066 112 A HN 0.601 nan 8.150 nan 0.000 0.492 113 P HA -0.190 nan 4.420 nan 0.000 0.215 113 P C 1.669 178.975 177.300 0.009 0.000 1.163 113 P CA 2.248 65.359 63.100 0.018 0.000 0.894 113 P CB 0.144 31.865 31.700 0.036 0.000 0.791 114 G N -1.637 107.170 108.800 0.011 0.000 2.470 114 G HA2 -0.177 3.778 3.960 -0.009 0.000 0.220 114 G HA3 -0.177 3.778 3.960 -0.009 0.000 0.220 114 G C 1.022 175.922 174.900 -0.001 0.000 1.121 114 G CA 1.594 46.700 45.100 0.008 0.000 0.766 114 G HN 0.433 nan 8.290 nan 0.000 0.553 115 T N -3.690 110.862 114.554 -0.003 0.000 3.231 115 T HA 0.597 4.941 4.350 -0.009 0.000 0.292 115 T C 1.976 176.658 174.700 -0.029 0.000 1.001 115 T CA 0.848 62.944 62.100 -0.006 0.000 0.920 115 T CB 0.765 69.644 68.868 0.017 0.000 1.140 115 T HN 0.204 nan 8.240 nan 0.000 0.525 116 A N 2.044 124.808 122.820 -0.094 0.000 1.986 116 A HA -0.104 4.211 4.320 -0.009 0.000 0.220 116 A C 2.058 179.360 177.584 -0.469 0.000 1.171 116 A CA 1.261 53.118 52.037 -0.300 0.000 0.640 116 A CB -0.456 18.282 19.000 -0.436 0.000 0.811 116 A HN 0.643 nan 8.150 nan 0.000 0.451 117 Q N -0.955 118.682 119.800 -0.272 0.000 2.172 117 Q HA 0.122 4.457 4.340 -0.009 0.000 0.217 117 Q C -0.349 175.578 176.000 -0.121 0.000 0.832 117 Q CA -0.361 55.302 55.803 -0.233 0.000 1.010 117 Q CB 0.298 28.943 28.738 -0.155 0.000 1.133 117 Q HN 0.481 nan 8.270 nan 0.000 0.489 118 N N 1.463 120.114 118.700 -0.081 0.000 2.527 118 N HA 0.014 4.749 4.740 -0.009 0.000 0.236 118 N C 0.812 176.314 175.510 -0.014 0.000 0.999 118 N CA 0.202 53.232 53.050 -0.033 0.000 0.935 118 N CB 1.293 39.773 38.487 -0.013 0.000 1.132 118 N HN 0.138 nan 8.380 nan 0.000 0.511 119 T N -0.660 113.885 114.554 -0.015 0.000 2.977 119 T HA -0.143 4.201 4.350 -0.009 0.000 0.271 119 T C 1.562 176.274 174.700 0.021 0.000 1.105 119 T CA 1.385 63.488 62.100 0.005 0.000 1.116 119 T CB -0.168 68.699 68.868 -0.000 0.000 0.878 119 T HN 0.402 nan 8.240 nan 0.000 0.509 120 S N 0.508 116.217 115.700 0.016 0.000 2.558 120 S HA 0.540 5.004 4.470 -0.009 0.000 0.217 120 S C 1.881 176.495 174.600 0.023 0.000 0.975 120 S CA 0.005 58.217 58.200 0.020 0.000 0.912 120 S CB -0.095 63.114 63.200 0.016 0.000 0.776 120 S HN 0.655 nan 8.310 nan 0.000 0.526 121 A N 1.233 124.068 122.820 0.025 0.000 2.348 121 A HA 0.395 4.709 4.320 -0.009 0.000 0.224 121 A C 0.497 178.100 177.584 0.032 0.000 1.227 121 A CA -0.448 51.604 52.037 0.025 0.000 0.885 121 A CB 0.082 19.095 19.000 0.021 0.000 0.933 121 A HN 0.441 nan 8.150 nan 0.000 0.506 122 N N 0.048 118.776 118.700 0.047 0.000 2.328 122 N HA 0.457 5.192 4.740 -0.009 0.000 0.299 122 N C -1.179 174.350 175.510 0.032 0.000 1.179 122 N CA -0.308 52.770 53.050 0.047 0.000 0.793 122 N CB 1.296 39.863 38.487 0.133 0.000 1.366 122 N HN 0.226 nan 8.380 nan 0.000 0.493 123 Q N 1.016 120.817 119.800 0.000 0.000 2.891 123 Q HA 0.499 4.833 4.340 -0.009 0.000 0.242 123 Q C -1.566 174.421 176.000 -0.022 0.000 0.959 123 Q CA -0.384 55.424 55.803 0.009 0.000 0.707 123 Q CB 1.998 30.749 28.738 0.020 0.000 1.283 123 Q HN 0.307 nan 8.270 nan 0.000 0.480 124 V N 2.672 122.575 119.914 -0.018 0.000 3.036 124 V HA 0.545 4.659 4.120 -0.009 0.000 0.288 124 V C -1.978 174.111 176.094 -0.008 0.000 1.407 124 V CA -0.479 61.793 62.300 -0.047 0.000 0.983 124 V CB 2.186 33.897 31.823 -0.188 0.000 1.128 124 V HN 0.625 nan 8.190 nan 0.000 0.439 125 I N 5.357 125.917 120.570 -0.018 0.000 2.498 125 I HA 0.899 5.063 4.170 -0.009 0.000 0.290 125 I C -0.018 176.090 176.117 -0.014 0.000 1.032 125 I CA -0.461 60.843 61.300 0.006 0.000 1.073 125 I CB 1.912 39.921 38.000 0.015 0.000 1.251 125 I HN 0.914 nan 8.210 nan 0.000 0.426 126 A N 5.439 128.275 122.820 0.026 0.000 2.572 126 A HA 0.832 5.146 4.320 -0.009 0.000 0.295 126 A C -1.497 176.135 177.584 0.080 0.000 1.072 126 A CA -0.520 51.532 52.037 0.027 0.000 0.691 126 A CB 2.061 21.064 19.000 0.005 0.000 1.291 126 A HN 0.350 nan 8.150 nan 0.000 0.404 127 V N 2.455 122.455 119.914 0.144 0.000 2.350 127 V HA 0.403 4.518 4.120 -0.009 0.000 0.285 127 V C -0.117 175.995 176.094 0.030 0.000 1.014 127 V CA -0.347 62.022 62.300 0.115 0.000 0.831 127 V CB 1.050 33.059 31.823 0.310 0.000 1.000 127 V HN 1.001 nan 8.190 nan 0.000 0.433 128 E N 4.159 124.272 120.200 -0.146 0.000 2.222 128 E HA 0.667 5.012 4.350 -0.009 0.000 0.272 128 E C -1.585 174.706 176.600 -0.515 0.000 0.982 128 E CA -0.731 55.588 56.400 -0.134 0.000 0.842 128 E CB 1.774 31.459 29.700 -0.024 0.000 1.144 128 E HN 0.397 nan 8.360 nan 0.000 0.397 129 F N 1.524 121.400 119.950 -0.123 0.000 2.443 129 F HA 0.228 4.750 4.527 -0.009 0.000 0.369 129 F C -0.383 175.410 175.800 -0.011 0.000 1.090 129 F CA -0.953 56.872 58.000 -0.292 0.000 1.129 129 F CB 1.242 40.024 39.000 -0.364 0.000 1.367 129 F HN 0.432 nan 8.300 nan 0.000 0.465 130 D N 1.698 122.114 120.400 0.027 0.000 2.317 130 D HA 0.162 4.797 4.640 -0.009 0.000 0.234 130 D C 0.975 177.429 176.300 0.257 0.000 1.112 130 D CA 0.084 54.118 54.000 0.057 0.000 0.840 130 D CB 1.520 42.119 40.800 -0.335 0.000 1.078 130 D HN 0.568 nan 8.370 nan 0.000 0.486 131 T N 0.762 115.563 114.554 0.412 0.000 3.054 131 T HA 0.205 4.550 4.350 -0.009 0.000 0.255 131 T C 0.325 175.298 174.700 0.456 0.000 1.035 131 T CA -0.378 61.983 62.100 0.434 0.000 0.941 131 T CB -0.086 69.010 68.868 0.381 0.000 1.026 131 T HN 0.194 nan 8.240 nan 0.000 0.533 132 F N 2.921 123.027 119.950 0.260 0.000 2.518 132 F HA 0.531 5.052 4.527 -0.009 0.000 0.323 132 F C -0.781 175.113 175.800 0.156 0.000 1.129 132 F CA -1.929 56.125 58.000 0.090 0.000 0.920 132 F CB 1.637 40.660 39.000 0.037 0.000 1.160 132 F HN 0.188 nan 8.300 nan 0.000 0.440 133 Y N 3.215 123.236 120.300 -0.465 0.000 2.779 133 Y HA 0.668 5.212 4.550 -0.009 0.000 0.251 133 Y C 0.203 175.832 175.900 -0.452 0.000 1.145 133 Y CA -0.956 56.962 58.100 -0.304 0.000 1.201 133 Y CB -0.987 37.391 38.460 -0.137 0.000 1.281 133 Y HN 0.564 nan 8.280 nan 0.000 0.563 134 A N 1.927 124.159 122.820 -0.980 0.000 2.566 134 A HA 0.030 4.345 4.320 -0.009 0.000 0.245 134 A C 1.124 178.527 177.584 -0.300 0.000 1.056 134 A CA 0.014 51.699 52.037 -0.586 0.000 0.757 134 A CB 0.436 19.137 19.000 -0.498 0.000 0.979 134 A HN 0.535 nan 8.150 nan 0.000 0.508 135 Q N 1.567 121.237 119.800 -0.216 0.000 2.437 135 Q HA -0.146 4.189 4.340 -0.009 0.000 0.210 135 Q C 1.247 177.146 176.000 -0.169 0.000 0.972 135 Q CA 1.509 57.197 55.803 -0.191 0.000 0.903 135 Q CB -0.113 28.547 28.738 -0.131 0.000 0.967 135 Q HN 1.000 nan 8.270 nan 0.000 0.486 136 D N -0.467 119.858 120.400 -0.125 0.000 2.149 136 D HA -0.095 4.540 4.640 -0.009 0.000 0.201 136 D C 1.570 177.815 176.300 -0.092 0.000 0.972 136 D CA 1.545 55.495 54.000 -0.083 0.000 0.835 136 D CB 0.007 40.783 40.800 -0.041 0.000 0.966 136 D HN 0.224 nan 8.370 nan 0.000 0.476 137 S N -0.699 114.939 115.700 -0.104 0.000 2.564 137 S HA 0.083 4.548 4.470 -0.009 0.000 0.231 137 S C 0.964 175.347 174.600 -0.361 0.000 1.067 137 S CA -0.495 57.643 58.200 -0.104 0.000 0.908 137 S CB -0.176 63.047 63.200 0.038 0.000 0.809 137 S HN 0.099 nan 8.310 nan 0.000 0.491 138 N N 2.776 121.170 118.700 -0.509 0.000 3.040 138 N HA 0.142 4.877 4.740 -0.009 0.000 0.305 138 N C 0.593 175.404 175.510 -1.164 0.000 1.611 138 N CA 0.521 52.879 53.050 -1.154 0.000 1.049 138 N CB 0.994 39.170 38.487 -0.518 0.000 1.342 138 N HN 0.596 nan 8.380 nan 0.000 0.497 139 T N -2.165 111.816 114.554 -0.955 0.000 2.897 139 T HA -0.149 4.196 4.350 -0.009 0.000 0.271 139 T C 1.535 176.030 174.700 -0.342 0.000 1.084 139 T CA 0.744 62.563 62.100 -0.469 0.000 1.123 139 T CB -0.420 68.317 68.868 -0.218 0.000 0.865 139 T HN 0.627 nan 8.240 nan 0.000 0.496 140 W N 1.211 122.488 121.300 -0.039 0.000 2.905 140 W HA 0.443 5.098 4.660 -0.008 0.000 0.251 140 W C -0.386 176.079 176.519 -0.090 0.000 1.305 140 W CA -0.911 56.393 57.345 -0.068 0.000 1.465 140 W CB -0.371 29.039 29.460 -0.083 0.000 1.122 140 W HN -0.057 nan 8.180 nan 0.000 0.659 141 D N 2.883 123.143 120.400 -0.233 0.000 2.283 141 D HA 0.178 4.812 4.640 -0.009 0.000 0.248 141 D C -1.808 174.321 176.300 -0.284 0.000 1.072 141 D CA -1.763 52.153 54.000 -0.140 0.000 0.929 141 D CB 0.814 41.601 40.800 -0.022 0.000 1.182 141 D HN -0.121 nan 8.370 nan 0.000 0.433 142 P HA 0.043 nan 4.420 nan 0.000 0.274 142 P C 0.101 176.964 177.300 -0.729 0.000 1.246 142 P CA -0.482 62.208 63.100 -0.684 0.000 0.795 142 P CB 0.832 31.910 31.700 -1.036 0.000 1.006 143 N N 0.916 119.224 118.700 -0.654 0.000 3.111 143 N HA 0.047 4.782 4.740 -0.009 0.000 0.302 143 N C -0.930 174.231 175.510 -0.581 0.000 1.317 143 N CA 0.082 52.915 53.050 -0.361 0.000 1.151 143 N CB -1.009 37.429 38.487 -0.082 0.000 1.456 143 N HN 0.361 nan 8.380 nan 0.000 0.547 144 Y N -3.293 116.473 120.300 -0.890 0.000 2.717 144 Y HA 0.425 4.969 4.550 -0.009 0.000 0.345 144 Y C -3.051 172.472 175.900 -0.628 0.000 1.187 144 Y CA -2.205 55.240 58.100 -1.091 0.000 1.128 144 Y CB -0.045 38.185 38.460 -0.383 0.000 1.360 144 Y HN -0.105 nan 8.280 nan 0.000 0.467 145 P HA 0.137 nan 4.420 nan 0.000 0.267 145 P C -0.840 176.773 177.300 0.521 0.000 1.200 145 P CA 1.057 64.323 63.100 0.276 0.000 0.772 145 P CB 0.705 32.525 31.700 0.200 0.000 0.855 146 H N 0.503 119.848 119.070 0.459 0.000 2.981 146 H HA 0.514 5.065 4.556 -0.009 0.000 0.327 146 H C -1.252 174.190 175.328 0.189 0.000 1.342 146 H CA -1.049 55.228 56.048 0.383 0.000 1.123 146 H CB 0.539 30.450 29.762 0.247 0.000 1.851 146 H HN 0.217 nan 8.280 nan 0.000 0.531 147 I N 0.828 121.440 120.570 0.069 0.000 2.404 147 I HA 0.582 4.746 4.170 -0.009 0.000 0.293 147 I C 0.357 176.427 176.117 -0.077 0.000 0.992 147 I CA -0.460 60.642 61.300 -0.329 0.000 1.149 147 I CB 1.970 39.676 38.000 -0.489 0.000 1.315 147 I HN 0.791 nan 8.210 nan 0.000 0.446 148 G N 6.091 114.813 108.800 -0.129 0.000 2.660 148 G HA2 0.724 4.679 3.960 -0.009 0.000 0.294 148 G HA3 0.724 4.679 3.960 -0.009 0.000 0.294 148 G C -1.217 173.648 174.900 -0.059 0.000 1.369 148 G CA -0.537 44.560 45.100 -0.004 0.000 0.912 148 G HN 0.436 nan 8.290 nan 0.000 0.479 149 I N 1.474 122.017 120.570 -0.044 0.000 2.339 149 I HA 0.262 4.427 4.170 -0.009 0.000 0.290 149 I C -1.009 175.052 176.117 -0.093 0.000 0.994 149 I CA -0.716 60.557 61.300 -0.046 0.000 1.191 149 I CB 1.788 39.764 38.000 -0.040 0.000 1.343 149 I HN 0.214 nan 8.210 nan 0.000 0.458 150 D N 6.590 126.967 120.400 -0.038 0.000 2.344 150 D HA 0.368 5.003 4.640 -0.009 0.000 0.239 150 D C -0.582 175.719 176.300 0.001 0.000 1.064 150 D CA -0.160 53.825 54.000 -0.025 0.000 0.829 150 D CB 2.541 43.380 40.800 0.065 0.000 1.129 150 D HN 0.034 nan 8.370 nan 0.000 0.506 151 V N 3.970 123.860 119.914 -0.040 0.000 2.325 151 V HA 0.200 4.314 4.120 -0.009 0.000 0.280 151 V C 0.219 176.333 176.094 0.035 0.000 1.016 151 V CA -0.837 61.464 62.300 0.000 0.000 0.818 151 V CB 0.648 32.454 31.823 -0.029 0.000 1.019 151 V HN 0.539 nan 8.190 nan 0.000 0.434 152 N N 1.666 120.435 118.700 0.115 0.000 2.753 152 N HA -0.182 4.552 4.740 -0.009 0.000 0.251 152 N C 0.061 175.666 175.510 0.158 0.000 1.097 152 N CA 1.628 54.778 53.050 0.167 0.000 0.786 152 N CB -0.701 37.833 38.487 0.078 0.000 1.137 152 N HN 0.796 nan 8.380 nan 0.000 0.566 153 S N -1.057 114.647 115.700 0.008 0.000 2.537 153 S HA 0.515 4.979 4.470 -0.009 0.000 0.271 153 S C 0.415 174.477 174.600 -0.895 0.000 1.148 153 S CA -0.702 57.211 58.200 -0.478 0.000 0.868 153 S CB 1.153 64.183 63.200 -0.284 0.000 1.115 153 S HN 0.021 nan 8.310 nan 0.000 0.461 154 I N 2.837 122.551 120.570 -1.427 0.000 2.928 154 I HA 0.262 4.427 4.170 -0.009 0.000 0.266 154 I C 1.149 176.845 176.117 -0.702 0.000 1.234 154 I CA 0.734 61.297 61.300 -1.229 0.000 1.483 154 I CB -0.252 36.811 38.000 -1.561 0.000 1.097 154 I HN 0.621 nan 8.210 nan 0.000 0.455 155 R N 1.008 121.206 120.500 -0.503 0.000 2.248 155 R HA 0.243 4.577 4.340 -0.009 0.000 0.337 155 R C -0.142 176.072 176.300 -0.143 0.000 1.106 155 R CA -0.133 55.860 56.100 -0.179 0.000 0.959 155 R CB 0.210 30.458 30.300 -0.088 0.000 1.075 155 R HN 0.198 nan 8.270 nan 0.000 0.480 156 S N 2.572 118.223 115.700 -0.081 0.000 2.558 156 S HA -0.072 4.393 4.470 -0.009 0.000 0.291 156 S C 1.677 176.206 174.600 -0.119 0.000 1.306 156 S CA -0.235 57.913 58.200 -0.087 0.000 1.056 156 S CB 1.257 64.445 63.200 -0.019 0.000 0.836 156 S HN 0.620 nan 8.310 nan 0.000 0.504 157 V N -0.708 119.079 119.914 -0.211 0.000 2.871 157 V HA 0.288 4.402 4.120 -0.009 0.000 0.256 157 V C 0.453 176.438 176.094 -0.183 0.000 1.082 157 V CA 1.064 63.203 62.300 -0.270 0.000 1.105 157 V CB -0.643 30.798 31.823 -0.637 0.000 0.713 157 V HN 0.618 nan 8.190 nan 0.000 0.473 158 K N 0.797 121.111 120.400 -0.144 0.000 2.543 158 K HA 0.611 4.926 4.320 -0.009 0.000 0.255 158 K C -0.631 175.977 176.600 0.013 0.000 0.934 158 K CA 0.410 56.687 56.287 -0.016 0.000 0.810 158 K CB 2.103 34.635 32.500 0.054 0.000 1.315 158 K HN 0.531 nan 8.250 nan 0.000 0.433 159 T N -0.954 113.633 114.554 0.054 0.000 2.883 159 T HA 0.788 5.132 4.350 -0.009 0.000 0.296 159 T C -1.365 173.425 174.700 0.150 0.000 1.117 159 T CA -0.874 61.285 62.100 0.099 0.000 1.006 159 T CB 1.647 70.556 68.868 0.070 0.000 1.191 159 T HN 0.364 nan 8.240 nan 0.000 0.508 160 V N 0.951 120.988 119.914 0.206 0.000 2.808 160 V HA 0.700 4.815 4.120 -0.009 0.000 0.308 160 V C -0.818 175.473 176.094 0.327 0.000 1.099 160 V CA -1.037 61.401 62.300 0.229 0.000 0.920 160 V CB 2.054 33.998 31.823 0.201 0.000 1.014 160 V HN 1.214 nan 8.190 nan 0.000 0.425 161 K N 5.051 125.608 120.400 0.261 0.000 2.484 161 K HA 0.149 4.463 4.320 -0.009 0.000 0.280 161 K C -1.172 175.662 176.600 0.389 0.000 1.013 161 K CA 0.515 56.924 56.287 0.203 0.000 1.029 161 K CB 0.222 32.644 32.500 -0.131 0.000 0.902 161 K HN 0.690 nan 8.250 nan 0.000 0.481 162 W N 3.758 125.140 121.300 0.136 0.000 2.962 162 W HA 0.434 5.089 4.660 -0.008 0.000 0.341 162 W C -1.409 175.141 176.519 0.052 0.000 1.155 162 W CA -0.815 56.505 57.345 -0.042 0.000 1.165 162 W CB 1.508 30.883 29.460 -0.143 0.000 1.435 162 W HN 0.578 nan 8.180 nan 0.000 0.546 163 D N 3.833 123.859 120.400 -0.623 0.000 2.344 163 D HA 0.205 4.840 4.640 -0.009 0.000 0.239 163 D C -0.633 175.066 176.300 -1.002 0.000 1.064 163 D CA -0.670 53.021 54.000 -0.515 0.000 0.829 163 D CB 1.898 42.659 40.800 -0.065 0.000 1.129 163 D HN 0.309 nan 8.370 nan 0.000 0.506 164 R N 2.431 122.451 120.500 -0.799 0.000 2.340 164 R HA 0.298 4.633 4.340 -0.009 0.000 0.300 164 R C -0.429 175.680 176.300 -0.319 0.000 1.069 164 R CA -0.328 55.373 56.100 -0.665 0.000 0.984 164 R CB 0.667 30.746 30.300 -0.367 0.000 1.003 164 R HN 0.326 nan 8.270 nan 0.000 0.459 165 R N 3.436 123.810 120.500 -0.210 0.000 2.422 165 R HA 0.098 4.433 4.340 -0.009 0.000 0.307 165 R C -1.237 175.012 176.300 -0.084 0.000 1.004 165 R CA -0.807 55.164 56.100 -0.216 0.000 0.882 165 R CB 1.365 31.374 30.300 -0.485 0.000 1.164 165 R HN 0.685 nan 8.270 nan 0.000 0.489 166 D N 1.079 121.441 120.400 -0.064 0.000 2.531 166 D HA 0.068 4.702 4.640 -0.009 0.000 0.239 166 D C 1.334 177.628 176.300 -0.011 0.000 1.144 166 D CA 2.263 56.251 54.000 -0.021 0.000 0.869 166 D CB 0.582 41.367 40.800 -0.025 0.000 1.160 166 D HN 0.736 nan 8.370 nan 0.000 0.484 167 G N 2.913 111.724 108.800 0.019 0.000 2.245 167 G HA2 -0.330 3.624 3.960 -0.009 0.000 0.264 167 G HA3 -0.330 3.624 3.960 -0.009 0.000 0.264 167 G C 0.265 175.185 174.900 0.032 0.000 0.985 167 G CA 0.293 45.408 45.100 0.025 0.000 0.625 167 G HN 0.594 nan 8.290 nan 0.000 0.536 168 Q N 0.880 120.700 119.800 0.033 0.000 2.256 168 Q HA 0.557 4.892 4.340 -0.009 0.000 0.254 168 Q C -0.146 175.932 176.000 0.130 0.000 0.916 168 Q CA -0.249 55.593 55.803 0.064 0.000 0.932 168 Q CB 1.400 30.134 28.738 -0.007 0.000 1.207 168 Q HN 0.264 nan 8.270 nan 0.000 0.426 169 S N 2.162 117.917 115.700 0.092 0.000 2.531 169 S HA 0.206 4.671 4.470 -0.009 0.000 0.279 169 S C -0.499 174.079 174.600 -0.036 0.000 1.305 169 S CA -0.485 57.715 58.200 0.001 0.000 1.058 169 S CB 0.330 63.538 63.200 0.013 0.000 0.899 169 S HN 0.361 nan 8.310 nan 0.000 0.493 170 L N 4.600 125.607 121.223 -0.359 0.000 2.296 170 L HA 0.457 4.792 4.340 -0.009 0.000 0.286 170 L C -0.694 175.926 176.870 -0.418 0.000 1.023 170 L CA -0.330 54.191 54.840 -0.531 0.000 0.812 170 L CB 0.883 42.428 42.059 -0.856 0.000 1.223 170 L HN 0.470 nan 8.230 nan 0.000 0.421 171 N N 4.646 123.190 118.700 -0.259 0.000 2.426 171 N HA 0.463 5.197 4.740 -0.009 0.000 0.275 171 N C -1.133 174.234 175.510 -0.240 0.000 1.019 171 N CA -0.284 52.653 53.050 -0.189 0.000 0.941 171 N CB 2.126 40.559 38.487 -0.091 0.000 1.123 171 N HN 0.353 nan 8.380 nan 0.000 0.486 172 V N 2.222 121.902 119.914 -0.390 0.000 2.735 172 V HA 0.463 4.577 4.120 -0.009 0.000 0.310 172 V C -0.485 175.349 176.094 -0.433 0.000 1.061 172 V CA -0.897 61.119 62.300 -0.472 0.000 0.913 172 V CB 2.151 33.449 31.823 -0.874 0.000 1.005 172 V HN 0.431 nan 8.190 nan 0.000 0.428 173 L N 5.155 126.261 121.223 -0.194 0.000 2.372 173 L HA 0.748 5.082 4.340 -0.009 0.000 0.274 173 L C -0.856 176.018 176.870 0.007 0.000 0.988 173 L CA -0.090 54.698 54.840 -0.086 0.000 0.833 173 L CB 1.819 43.855 42.059 -0.039 0.000 1.236 173 L HN 0.466 nan 8.230 nan 0.000 0.410 174 V N 3.658 123.618 119.914 0.076 0.000 2.448 174 V HA 0.748 4.862 4.120 -0.009 0.000 0.295 174 V C -0.040 176.170 176.094 0.194 0.000 1.025 174 V CA -0.220 62.200 62.300 0.200 0.000 0.859 174 V CB 1.834 33.865 31.823 0.347 0.000 0.988 174 V HN 0.868 nan 8.190 nan 0.000 0.431 175 T N 1.884 116.503 114.554 0.109 0.000 2.893 175 T HA 0.748 5.092 4.350 -0.009 0.000 0.293 175 T C -1.186 173.423 174.700 -0.152 0.000 1.027 175 T CA -0.569 61.510 62.100 -0.036 0.000 0.988 175 T CB 1.919 70.750 68.868 -0.061 0.000 1.043 175 T HN 0.359 nan 8.240 nan 0.000 0.461 176 F N 3.108 122.657 119.950 -0.667 0.000 2.493 176 F HA 0.610 5.131 4.527 -0.010 0.000 0.329 176 F C -0.690 174.861 175.800 -0.415 0.000 1.126 176 F CA -1.222 56.377 58.000 -0.669 0.000 0.937 176 F CB 1.710 39.942 39.000 -1.281 0.000 1.146 176 F HN 0.704 nan 8.300 nan 0.000 0.442 177 N N 8.170 126.269 118.700 -1.002 0.000 2.469 177 N HA 0.330 5.064 4.740 -0.009 0.000 0.253 177 N C -2.089 172.809 175.510 -1.021 0.000 0.970 177 N CA -2.359 50.247 53.050 -0.740 0.000 0.940 177 N CB 2.201 40.431 38.487 -0.429 0.000 1.128 177 N HN 0.348 nan 8.380 nan 0.000 0.503 178 P HA -0.078 nan 4.420 nan 0.000 0.220 178 P C 1.191 178.331 177.300 -0.266 0.000 1.148 178 P CA 1.044 63.888 63.100 -0.426 0.000 0.803 178 P CB 0.340 31.977 31.700 -0.106 0.000 0.782 179 S N 0.435 115.989 115.700 -0.243 0.000 2.368 179 S HA -0.101 4.364 4.470 -0.009 0.000 0.224 179 S C 1.981 176.483 174.600 -0.164 0.000 1.029 179 S CA 2.402 60.504 58.200 -0.162 0.000 0.988 179 S CB -1.494 61.624 63.200 -0.137 0.000 0.838 179 S HN 0.361 nan 8.310 nan 0.000 0.462 180 T N -3.065 111.359 114.554 -0.218 0.000 3.022 180 T HA 0.317 4.662 4.350 -0.009 0.000 0.250 180 T C 0.775 175.358 174.700 -0.194 0.000 1.060 180 T CA 0.399 62.391 62.100 -0.180 0.000 1.013 180 T CB 0.027 68.795 68.868 -0.167 0.000 0.982 180 T HN 0.504 nan 8.240 nan 0.000 0.508 181 R N 0.768 121.083 120.500 -0.308 0.000 3.878 181 R HA -0.102 4.233 4.340 -0.009 0.000 0.330 181 R C -1.010 175.226 176.300 -0.106 0.000 1.186 181 R CA 0.498 56.466 56.100 -0.219 0.000 0.885 181 R CB -2.145 28.143 30.300 -0.020 0.000 1.377 181 R HN 0.438 nan 8.270 nan 0.000 0.523 182 N N 1.132 119.694 118.700 -0.230 0.000 2.455 182 N HA 0.207 4.942 4.740 -0.009 0.000 0.280 182 N C -0.599 174.918 175.510 0.011 0.000 1.055 182 N CA -0.368 52.636 53.050 -0.077 0.000 0.961 182 N CB 1.314 39.745 38.487 -0.094 0.000 1.121 182 N HN 0.019 nan 8.380 nan 0.000 0.476 183 L N 3.243 124.588 121.223 0.203 0.000 2.262 183 L HA 0.382 4.717 4.340 -0.009 0.000 0.288 183 L C -0.745 176.230 176.870 0.175 0.000 1.035 183 L CA -0.334 54.673 54.840 0.279 0.000 0.820 183 L CB 0.365 42.645 42.059 0.369 0.000 1.204 183 L HN 0.345 nan 8.230 nan 0.000 0.424 184 D N 4.309 124.775 120.400 0.111 0.000 2.192 184 D HA 0.495 5.129 4.640 -0.009 0.000 0.246 184 D C -0.844 175.524 176.300 0.114 0.000 1.042 184 D CA -0.121 53.932 54.000 0.090 0.000 0.847 184 D CB 2.617 43.438 40.800 0.034 0.000 1.186 184 D HN 0.250 nan 8.370 nan 0.000 0.461 185 V N 1.919 121.900 119.914 0.111 0.000 2.531 185 V HA 0.379 4.493 4.120 -0.009 0.000 0.301 185 V C -0.173 175.978 176.094 0.096 0.000 1.034 185 V CA -0.773 61.598 62.300 0.119 0.000 0.865 185 V CB 2.134 34.030 31.823 0.121 0.000 0.995 185 V HN 0.279 nan 8.190 nan 0.000 0.424 186 V N 3.792 123.754 119.914 0.080 0.000 2.483 186 V HA 0.866 4.981 4.120 -0.009 0.000 0.297 186 V C 0.073 176.207 176.094 0.066 0.000 1.027 186 V CA -0.418 61.925 62.300 0.072 0.000 0.855 186 V CB 1.746 33.592 31.823 0.038 0.000 0.995 186 V HN 1.010 nan 8.190 nan 0.000 0.424 187 A N 3.577 126.472 122.820 0.125 0.000 2.371 187 A HA 0.986 5.301 4.320 -0.009 0.000 0.311 187 A C -0.125 177.547 177.584 0.146 0.000 1.068 187 A CA -0.408 51.691 52.037 0.103 0.000 0.744 187 A CB 1.840 20.934 19.000 0.157 0.000 1.239 187 A HN 0.988 nan 8.150 nan 0.000 0.435 188 T N -0.743 113.819 114.554 0.013 0.000 2.933 188 T HA 0.678 5.023 4.350 -0.009 0.000 0.305 188 T C -0.848 173.823 174.700 -0.047 0.000 1.092 188 T CA -0.447 61.675 62.100 0.036 0.000 1.008 188 T CB 0.706 69.596 68.868 0.036 0.000 1.102 188 T HN 0.430 nan 8.240 nan 0.000 0.469 189 Y N 1.060 121.457 120.300 0.163 0.000 2.374 189 Y HA 0.378 4.923 4.550 -0.009 0.000 0.322 189 Y C 2.378 178.312 175.900 0.056 0.000 1.275 189 Y CA -0.143 58.021 58.100 0.106 0.000 1.307 189 Y CB 1.489 40.028 38.460 0.133 0.000 1.282 189 Y HN 0.931 nan 8.280 nan 0.000 0.509 190 S N -0.818 115.018 115.700 0.227 0.000 2.440 190 S HA -0.232 4.233 4.470 -0.009 0.000 0.238 190 S C 1.016 175.673 174.600 0.095 0.000 1.010 190 S CA 1.641 59.913 58.200 0.120 0.000 0.972 190 S CB -0.498 62.756 63.200 0.090 0.000 0.774 190 S HN 0.833 nan 8.310 nan 0.000 0.501 191 D N 0.252 120.718 120.400 0.111 0.000 2.349 191 D HA 0.272 4.907 4.640 -0.009 0.000 0.224 191 D C 1.420 177.758 176.300 0.063 0.000 1.029 191 D CA 0.627 54.667 54.000 0.068 0.000 0.879 191 D CB -0.623 40.204 40.800 0.046 0.000 0.906 191 D HN 0.616 nan 8.370 nan 0.000 0.528 192 G N -0.627 108.222 108.800 0.083 0.000 2.194 192 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.236 192 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.236 192 G C 0.412 175.339 174.900 0.045 0.000 0.987 192 G CA 0.111 45.243 45.100 0.053 0.000 0.635 192 G HN 0.421 nan 8.290 nan 0.000 0.520 193 T N 1.817 116.425 114.554 0.090 0.000 2.829 193 T HA 0.403 4.748 4.350 -0.009 0.000 0.293 193 T C 0.462 175.138 174.700 -0.039 0.000 0.970 193 T CA 0.556 62.675 62.100 0.030 0.000 1.168 193 T CB 1.076 70.043 68.868 0.165 0.000 0.911 193 T HN 0.548 nan 8.240 nan 0.000 0.535 194 R N 2.350 122.713 120.500 -0.229 0.000 2.740 194 R HA 0.515 4.850 4.340 -0.009 0.000 0.282 194 R C -1.614 174.443 176.300 -0.405 0.000 0.969 194 R CA -0.739 55.250 56.100 -0.184 0.000 0.918 194 R CB 1.115 31.374 30.300 -0.068 0.000 1.175 194 R HN 0.596 nan 8.270 nan 0.000 0.464 195 Y N 0.984 121.348 120.300 0.107 0.000 2.442 195 Y HA 0.382 4.926 4.550 -0.009 0.000 0.344 195 Y C -0.514 175.432 175.900 0.076 0.000 0.976 195 Y CA -0.829 57.344 58.100 0.121 0.000 1.040 195 Y CB 2.423 40.996 38.460 0.187 0.000 1.228 195 Y HN 0.456 nan 8.280 nan 0.000 0.451 196 E N 1.848 122.167 120.200 0.198 0.000 2.292 196 E HA 0.710 5.054 4.350 -0.009 0.000 0.272 196 E C -1.684 174.989 176.600 0.121 0.000 0.881 196 E CA -1.076 55.402 56.400 0.130 0.000 0.754 196 E CB 3.458 33.207 29.700 0.082 0.000 1.201 196 E HN 0.343 nan 8.360 nan 0.000 0.425 197 V N 1.425 121.402 119.914 0.104 0.000 2.851 197 V HA 0.670 4.784 4.120 -0.009 0.000 0.307 197 V C -1.533 174.626 176.094 0.108 0.000 1.129 197 V CA -0.243 62.118 62.300 0.101 0.000 0.932 197 V CB 2.218 34.093 31.823 0.087 0.000 1.024 197 V HN 0.677 nan 8.190 nan 0.000 0.426 198 S N 4.928 120.702 115.700 0.124 0.000 2.588 198 S HA 0.876 5.341 4.470 -0.009 0.000 0.275 198 S C -1.914 172.820 174.600 0.224 0.000 1.130 198 S CA -0.398 57.889 58.200 0.144 0.000 0.855 198 S CB 1.906 65.159 63.200 0.087 0.000 1.116 198 S HN 1.196 nan 8.310 nan 0.000 0.472 199 Y N 1.101 121.441 120.300 0.066 0.000 2.521 199 Y HA 0.441 4.985 4.550 -0.009 0.000 0.332 199 Y C -1.166 174.782 175.900 0.079 0.000 1.121 199 Y CA -0.519 57.621 58.100 0.065 0.000 1.037 199 Y CB 1.453 39.955 38.460 0.069 0.000 1.330 199 Y HN 0.757 nan 8.280 nan 0.000 0.452 200 E N 4.569 124.416 120.200 -0.588 0.000 2.167 200 E HA 0.560 4.904 4.350 -0.009 0.000 0.284 200 E C -1.903 174.477 176.600 -0.367 0.000 1.016 200 E CA -0.534 55.654 56.400 -0.353 0.000 0.817 200 E CB 1.458 30.970 29.700 -0.313 0.000 1.080 200 E HN 0.514 nan 8.360 nan 0.000 0.397 201 V N 4.552 124.489 119.914 0.038 0.000 2.851 201 V HA 0.208 4.323 4.120 -0.009 0.000 0.307 201 V C -1.519 174.669 176.094 0.156 0.000 1.129 201 V CA -0.857 61.527 62.300 0.139 0.000 0.932 201 V CB 2.118 34.113 31.823 0.288 0.000 1.024 201 V HN 0.767 nan 8.190 nan 0.000 0.426 202 D N 4.638 125.075 120.400 0.063 0.000 2.411 202 D HA 0.177 4.811 4.640 -0.009 0.000 0.225 202 D C 1.226 177.480 176.300 -0.075 0.000 1.156 202 D CA 0.264 54.274 54.000 0.016 0.000 0.874 202 D CB 1.771 42.543 40.800 -0.046 0.000 1.034 202 D HN 0.616 nan 8.370 nan 0.000 0.502 203 V N 3.074 122.912 119.914 -0.126 0.000 2.568 203 V HA -0.215 3.900 4.120 -0.009 0.000 0.253 203 V C 2.062 177.953 176.094 -0.338 0.000 1.072 203 V CA 1.104 63.270 62.300 -0.223 0.000 1.084 203 V CB -0.632 30.999 31.823 -0.319 0.000 0.676 203 V HN 0.383 nan 8.190 nan 0.000 0.469 204 R N 1.886 122.033 120.500 -0.588 0.000 2.152 204 R HA -0.073 4.261 4.340 -0.009 0.000 0.232 204 R C 2.402 178.311 176.300 -0.651 0.000 1.117 204 R CA 1.639 57.010 56.100 -1.215 0.000 0.981 204 R CB -0.490 29.054 30.300 -1.260 0.000 0.870 204 R HN 0.809 nan 8.270 nan 0.000 0.451 205 S N -1.009 114.501 115.700 -0.317 0.000 2.575 205 S HA 0.098 4.562 4.470 -0.009 0.000 0.215 205 S C 1.488 176.058 174.600 -0.050 0.000 0.966 205 S CA -0.134 57.980 58.200 -0.143 0.000 0.911 205 S CB 0.676 63.819 63.200 -0.095 0.000 0.780 205 S HN 0.012 nan 8.310 nan 0.000 0.514 206 V N 0.278 120.165 119.914 -0.046 0.000 3.219 206 V HA 0.446 4.561 4.120 -0.009 0.000 0.240 206 V C 0.362 176.491 176.094 0.060 0.000 1.222 206 V CA 0.335 62.643 62.300 0.012 0.000 1.181 206 V CB 0.066 31.893 31.823 0.007 0.000 0.941 206 V HN 0.388 nan 8.190 nan 0.000 0.471 207 L N 1.594 122.877 121.223 0.101 0.000 2.323 207 L HA 0.534 4.869 4.340 -0.009 0.000 0.265 207 L C -2.485 174.642 176.870 0.428 0.000 1.012 207 L CA -1.919 53.038 54.840 0.194 0.000 0.820 207 L CB 2.328 44.478 42.059 0.152 0.000 1.334 207 L HN 0.012 nan 8.230 nan 0.000 0.427 208 P HA 0.101 nan 4.420 nan 0.000 0.275 208 P C -0.213 177.167 177.300 0.132 0.000 1.266 208 P CA -0.274 62.993 63.100 0.278 0.000 0.793 208 P CB 0.876 32.661 31.700 0.142 0.000 1.074 209 E N -0.462 119.493 120.200 -0.410 0.000 2.110 209 E HA -0.143 4.201 4.350 -0.009 0.000 0.193 209 E C -0.077 176.308 176.600 -0.358 0.000 0.988 209 E CA 1.455 57.334 56.400 -0.869 0.000 0.804 209 E CB -0.113 29.096 29.700 -0.819 0.000 0.745 209 E HN 0.474 nan 8.360 nan 0.000 0.458 210 W N 0.725 121.967 121.300 -0.097 0.000 2.529 210 W HA 0.382 5.039 4.660 -0.005 0.000 0.321 210 W C -0.209 176.300 176.519 -0.016 0.000 1.047 210 W CA -0.752 56.571 57.345 -0.037 0.000 1.216 210 W CB 1.291 30.683 29.460 -0.113 0.000 1.357 210 W HN -0.237 nan 8.180 nan 0.000 0.489 211 V N 0.316 120.356 119.914 0.211 0.000 3.156 211 V HA 0.719 4.833 4.120 -0.009 0.000 0.310 211 V C -0.771 175.352 176.094 0.047 0.000 1.234 211 V CA -1.839 60.516 62.300 0.091 0.000 1.065 211 V CB 2.206 34.044 31.823 0.026 0.000 1.088 211 V HN 0.562 nan 8.190 nan 0.000 0.451 212 R N -0.086 120.377 120.500 -0.062 0.000 2.807 212 R HA 0.865 5.200 4.340 -0.009 0.000 0.276 212 R C -1.218 174.902 176.300 -0.301 0.000 0.979 212 R CA -0.581 55.449 56.100 -0.116 0.000 0.928 212 R CB 2.343 32.577 30.300 -0.110 0.000 1.191 212 R HN 1.010 nan 8.270 nan 0.000 0.471 213 V N -1.093 118.639 119.914 -0.302 0.000 2.864 213 V HA 1.031 5.146 4.120 -0.009 0.000 0.314 213 V C 0.023 175.852 176.094 -0.443 0.000 1.073 213 V CA -0.328 61.674 62.300 -0.497 0.000 0.956 213 V CB 1.629 33.233 31.823 -0.365 0.000 1.023 213 V HN 0.949 nan 8.190 nan 0.000 0.435 214 G N 1.562 109.797 108.800 -0.941 0.000 2.435 214 G HA2 0.641 4.595 3.960 -0.009 0.000 0.296 214 G HA3 0.641 4.595 3.960 -0.009 0.000 0.296 214 G C -2.082 172.193 174.900 -1.042 0.000 1.240 214 G CA -0.645 43.978 45.100 -0.794 0.000 0.872 214 G HN 0.721 nan 8.290 nan 0.000 0.480 215 F N -0.153 119.630 119.950 -0.277 0.000 2.588 215 F HA 0.843 5.364 4.527 -0.010 0.000 0.314 215 F C 0.391 176.239 175.800 0.080 0.000 1.069 215 F CA -0.769 57.172 58.000 -0.098 0.000 0.931 215 F CB 2.650 41.425 39.000 -0.375 0.000 1.260 215 F HN 0.542 nan 8.300 nan 0.000 0.465 216 S N 0.951 116.724 115.700 0.121 0.000 2.569 216 S HA 0.951 5.416 4.470 -0.009 0.000 0.280 216 S C -1.452 173.062 174.600 -0.144 0.000 1.111 216 S CA -0.251 57.887 58.200 -0.103 0.000 0.887 216 S CB 1.585 64.530 63.200 -0.426 0.000 1.095 216 S HN 1.128 nan 8.310 nan 0.000 0.476 217 A N 1.570 124.266 122.820 -0.206 0.000 2.612 217 A HA 0.985 5.300 4.320 -0.009 0.000 0.293 217 A C -0.990 176.382 177.584 -0.353 0.000 1.075 217 A CA -0.163 51.657 52.037 -0.362 0.000 0.680 217 A CB 1.127 19.824 19.000 -0.504 0.000 1.279 217 A HN 1.805 nan 8.150 nan 0.000 0.411 218 A N 0.011 122.578 122.820 -0.422 0.000 2.612 218 A HA 0.879 5.194 4.320 -0.009 0.000 0.293 218 A C -0.744 176.780 177.584 -0.101 0.000 1.075 218 A CA -0.233 51.680 52.037 -0.206 0.000 0.680 218 A CB 1.318 20.254 19.000 -0.106 0.000 1.279 218 A HN 1.537 nan 8.150 nan 0.000 0.411 219 S N -0.395 115.309 115.700 0.007 0.000 2.614 219 S HA 0.664 5.129 4.470 -0.009 0.000 0.288 219 S C 0.595 175.214 174.600 0.031 0.000 1.137 219 S CA -0.000 58.252 58.200 0.087 0.000 0.992 219 S CB 1.707 65.027 63.200 0.199 0.000 1.026 219 S HN 1.419 nan 8.310 nan 0.000 0.486 220 G N 1.337 110.127 108.800 -0.017 0.000 3.380 220 G HA2 0.216 4.170 3.960 -0.009 0.000 0.188 220 G HA3 0.216 4.170 3.960 -0.009 0.000 0.188 220 G C 0.589 175.478 174.900 -0.018 0.000 1.892 220 G CA -0.089 44.990 45.100 -0.036 0.000 0.912 220 G HN 0.658 nan 8.290 nan 0.000 0.609 221 E N -0.082 120.077 120.200 -0.069 0.000 2.216 221 E HA 0.038 4.383 4.350 -0.009 0.000 0.192 221 E C 0.560 177.185 176.600 0.042 0.000 0.988 221 E CA 0.414 56.807 56.400 -0.011 0.000 0.834 221 E CB 0.204 29.881 29.700 -0.038 0.000 0.772 221 E HN 0.207 nan 8.360 nan 0.000 0.479 222 Q N -0.205 119.509 119.800 -0.143 0.000 2.214 222 Q HA 0.323 4.658 4.340 -0.009 0.000 0.251 222 Q C -1.022 174.940 176.000 -0.064 0.000 0.936 222 Q CA -0.395 55.275 55.803 -0.222 0.000 0.894 222 Q CB 0.950 29.429 28.738 -0.432 0.000 1.252 222 Q HN 0.076 nan 8.270 nan 0.000 0.448 223 Y N -1.997 118.275 120.300 -0.046 0.000 2.644 223 Y HA 0.751 5.295 4.550 -0.009 0.000 0.338 223 Y C -1.071 174.838 175.900 0.015 0.000 1.119 223 Y CA -1.301 56.804 58.100 0.008 0.000 1.060 223 Y CB 1.362 39.828 38.460 0.009 0.000 1.294 223 Y HN 0.607 nan 8.280 nan 0.000 0.472 224 Q N -0.796 119.106 119.800 0.170 0.000 2.721 224 Q HA 0.449 4.784 4.340 -0.009 0.000 0.282 224 Q C -1.638 174.329 176.000 -0.055 0.000 0.932 224 Q CA -0.959 54.852 55.803 0.014 0.000 0.816 224 Q CB 1.667 30.342 28.738 -0.106 0.000 1.506 224 Q HN 0.907 nan 8.270 nan 0.000 0.399 225 T N -0.818 113.703 114.554 -0.056 0.000 2.913 225 T HA 0.443 4.787 4.350 -0.009 0.000 0.297 225 T C -0.578 174.000 174.700 -0.204 0.000 1.029 225 T CA -0.196 61.892 62.100 -0.020 0.000 1.104 225 T CB 0.312 69.200 68.868 0.033 0.000 0.964 225 T HN 0.612 nan 8.240 nan 0.000 0.532 226 H N 0.444 119.561 119.070 0.078 0.000 2.736 226 H HA 0.395 4.946 4.556 -0.009 0.000 0.271 226 H C -0.396 174.952 175.328 0.034 0.000 1.184 226 H CA -0.551 55.538 56.048 0.069 0.000 1.378 226 H CB 0.582 30.351 29.762 0.012 0.000 1.428 226 H HN 0.653 nan 8.280 nan 0.000 0.500 227 T N 3.692 118.333 114.554 0.145 0.000 2.738 227 T HA 0.175 4.520 4.350 -0.009 0.000 0.298 227 T C 0.003 174.763 174.700 0.101 0.000 0.962 227 T CA -0.629 61.529 62.100 0.097 0.000 0.972 227 T CB 0.489 69.417 68.868 0.100 0.000 0.928 227 T HN 0.213 nan 8.240 nan 0.000 0.474 228 L N 4.053 125.252 121.223 -0.040 0.000 2.278 228 L HA 0.363 4.697 4.340 -0.009 0.000 0.287 228 L C 0.948 177.859 176.870 0.069 0.000 1.072 228 L CA 0.304 55.077 54.840 -0.112 0.000 0.819 228 L CB 0.417 42.167 42.059 -0.515 0.000 1.176 228 L HN 0.612 nan 8.230 nan 0.000 0.435 229 E N 1.863 122.190 120.200 0.212 0.000 2.216 229 E HA 0.129 4.473 4.350 -0.009 0.000 0.192 229 E C -0.127 176.710 176.600 0.396 0.000 0.973 229 E CA 0.626 57.200 56.400 0.291 0.000 0.851 229 E CB 0.340 30.157 29.700 0.194 0.000 0.804 229 E HN 0.732 nan 8.360 nan 0.000 0.477 230 S N -0.816 115.131 115.700 0.412 0.000 2.565 230 S HA 0.552 5.017 4.470 -0.009 0.000 0.269 230 S C -2.061 172.873 174.600 0.557 0.000 1.153 230 S CA -1.058 57.360 58.200 0.364 0.000 0.835 230 S CB 1.787 65.124 63.200 0.227 0.000 1.122 230 S HN 0.218 nan 8.310 nan 0.000 0.462 231 W N 1.959 123.441 121.300 0.302 0.000 3.827 231 W HA 0.627 5.283 4.660 -0.007 0.000 0.307 231 W C -1.624 175.150 176.519 0.424 0.000 1.204 231 W CA -0.183 57.427 57.345 0.442 0.000 1.250 231 W CB 1.282 31.081 29.460 0.565 0.000 1.281 231 W HN 1.290 nan 8.180 nan 0.000 0.494 232 S N 4.872 120.761 115.700 0.315 0.000 2.536 232 S HA 0.888 5.352 4.470 -0.009 0.000 0.287 232 S C -1.606 172.853 174.600 -0.235 0.000 1.101 232 S CA -0.607 57.544 58.200 -0.081 0.000 0.950 232 S CB 2.536 65.727 63.200 -0.014 0.000 1.056 232 S HN 0.694 nan 8.310 nan 0.000 0.481 233 F N 1.075 120.505 119.950 -0.865 0.000 2.591 233 F HA 0.741 5.262 4.527 -0.010 0.000 0.309 233 F C -0.780 174.619 175.800 -0.668 0.000 1.098 233 F CA 0.015 57.540 58.000 -0.792 0.000 0.937 233 F CB 2.259 40.502 39.000 -1.263 0.000 1.250 233 F HN 0.886 nan 8.300 nan 0.000 0.447 234 T N 3.078 117.003 114.554 -1.048 0.000 2.982 234 T HA 0.677 5.022 4.350 -0.009 0.000 0.321 234 T C -1.772 172.547 174.700 -0.636 0.000 1.229 234 T CA -0.246 61.490 62.100 -0.606 0.000 1.044 234 T CB 1.079 69.754 68.868 -0.322 0.000 1.184 234 T HN 1.029 nan 8.240 nan 0.000 0.477 235 S N 2.313 117.868 115.700 -0.242 0.000 2.546 235 S HA 0.829 5.294 4.470 -0.009 0.000 0.274 235 S C -1.123 173.497 174.600 0.033 0.000 1.121 235 S CA -0.733 57.447 58.200 -0.034 0.000 0.887 235 S CB 2.067 65.372 63.200 0.175 0.000 1.094 235 S HN 0.741 nan 8.310 nan 0.000 0.474 236 T N 2.783 117.363 114.554 0.043 0.000 2.991 236 T HA 0.407 4.751 4.350 -0.009 0.000 0.303 236 T C -0.518 174.201 174.700 0.030 0.000 1.015 236 T CA -0.610 61.507 62.100 0.028 0.000 1.007 236 T CB 0.923 69.792 68.868 0.000 0.000 1.034 236 T HN 0.673 nan 8.240 nan 0.000 0.446 237 L N 3.901 125.130 121.223 0.010 0.000 2.410 237 L HA 0.449 4.784 4.340 -0.009 0.000 0.273 237 L C -0.465 176.400 176.870 -0.008 0.000 1.144 237 L CA -0.139 54.691 54.840 -0.017 0.000 0.863 237 L CB 0.274 42.285 42.059 -0.082 0.000 1.140 237 L HN 0.420 nan 8.230 nan 0.000 0.463 238 L N 3.390 124.613 121.223 -0.000 0.000 2.354 238 L HA 0.578 4.912 4.340 -0.009 0.000 0.264 238 L C -0.280 176.587 176.870 -0.006 0.000 1.008 238 L CA -0.840 53.995 54.840 -0.008 0.000 0.819 238 L CB 1.571 43.618 42.059 -0.019 0.000 1.339 238 L HN 0.525 nan 8.230 nan 0.000 0.420 239 Y N 0.225 120.520 120.300 -0.009 0.000 2.342 239 Y HA 0.638 5.182 4.550 -0.009 0.000 0.338 239 Y C 0.278 176.168 175.900 -0.016 0.000 0.965 239 Y CA -0.947 57.149 58.100 -0.006 0.000 1.159 239 Y CB 1.031 39.489 38.460 -0.003 0.000 1.157 239 Y HN 0.582 nan 8.280 nan 0.000 0.486 240 T N 0.531 115.074 114.554 -0.018 0.000 2.932 240 T HA 0.962 5.307 4.350 -0.009 0.000 0.289 240 T C -0.216 174.469 174.700 -0.025 0.000 1.039 240 T CA -0.064 62.017 62.100 -0.031 0.000 1.024 240 T CB 1.551 70.390 68.868 -0.048 0.000 1.090 240 T HN 2.490 nan 8.240 nan 0.000 0.496 241 A N 0.000 122.802 122.820 -0.030 0.000 2.254 241 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486