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 3h6i_1_U DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGXXXXXX XXXXXXGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.002 0.000 1.055 8 S CA 0.000 58.201 58.200 0.001 0.000 1.107 8 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 9 P HA -0.159 nan 4.420 nan 0.000 0.216 9 P C 1.466 178.778 177.300 0.019 0.000 1.154 9 P CA 1.340 64.445 63.100 0.009 0.000 0.865 9 P CB 0.227 31.933 31.700 0.011 0.000 0.789 10 E N -1.008 119.205 120.200 0.022 0.000 2.122 10 E HA -0.122 4.228 4.350 -0.001 0.000 0.190 10 E C 2.108 178.729 176.600 0.035 0.000 0.977 10 E CA 0.680 57.099 56.400 0.032 0.000 0.820 10 E CB -0.202 29.514 29.700 0.027 0.000 0.770 10 E HN 0.391 nan 8.360 nan 0.000 0.462 11 Q N 0.204 120.018 119.800 0.023 0.000 2.187 11 Q HA -0.027 4.313 4.340 -0.001 0.000 0.199 11 Q C 2.036 178.046 176.000 0.017 0.000 0.957 11 Q CA 0.860 56.675 55.803 0.021 0.000 0.857 11 Q CB 0.086 28.832 28.738 0.013 0.000 0.929 11 Q HN 0.159 nan 8.270 nan 0.000 0.453 12 A N 0.728 123.551 122.820 0.004 0.000 1.877 12 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 12 A C 2.013 179.583 177.584 -0.023 0.000 1.186 12 A CA 1.274 53.298 52.037 -0.020 0.000 0.620 12 A CB -0.531 18.448 19.000 -0.035 0.000 0.822 12 A HN 0.415 nan 8.150 nan 0.000 0.443 13 M N -1.473 118.139 119.600 0.019 0.000 2.229 13 M HA -0.112 4.368 4.480 -0.001 0.000 0.264 13 M C 2.370 178.777 176.300 0.178 0.000 1.063 13 M CA 1.298 56.656 55.300 0.097 0.000 1.114 13 M CB -0.234 32.459 32.600 0.154 0.000 1.387 13 M HN 0.462 nan 8.290 nan 0.000 0.420 14 R N -0.119 120.449 120.500 0.113 0.000 2.075 14 R HA -0.091 4.248 4.340 -0.001 0.000 0.226 14 R C 1.790 178.144 176.300 0.089 0.000 1.114 14 R CA 1.154 57.322 56.100 0.112 0.000 0.972 14 R CB 0.052 30.396 30.300 0.073 0.000 0.869 14 R HN 0.441 nan 8.270 nan 0.000 0.437 15 E N -0.169 120.061 120.200 0.048 0.000 2.106 15 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 15 E C 2.104 178.713 176.600 0.015 0.000 0.984 15 E CA 0.962 57.375 56.400 0.021 0.000 0.806 15 E CB 0.094 29.794 29.700 0.001 0.000 0.750 15 E HN 0.274 nan 8.360 nan 0.000 0.458 16 R N 0.349 120.852 120.500 0.006 0.000 2.075 16 R HA -0.037 4.303 4.340 -0.001 0.000 0.232 16 R C 2.564 178.947 176.300 0.138 0.000 1.126 16 R CA 1.195 57.281 56.100 -0.024 0.000 0.963 16 R CB -0.152 29.973 30.300 -0.292 0.000 0.858 16 R HN -0.021 nan 8.270 nan 0.000 0.435 17 S N 0.776 116.649 115.700 0.288 0.000 2.370 17 S HA -0.129 4.341 4.470 -0.001 0.000 0.226 17 S C 1.679 176.247 174.600 -0.053 0.000 1.033 17 S CA 1.166 59.526 58.200 0.267 0.000 1.011 17 S CB -0.093 63.323 63.200 0.360 0.000 0.852 17 S HN 0.277 nan 8.310 nan 0.000 0.457 18 E N 1.074 121.275 120.200 0.002 0.000 2.072 18 E HA -0.001 4.349 4.350 -0.001 0.000 0.190 18 E C 2.107 178.665 176.600 -0.070 0.000 0.982 18 E CA 0.399 56.780 56.400 -0.032 0.000 0.803 18 E CB -0.513 29.189 29.700 0.003 0.000 0.755 18 E HN 0.430 nan 8.360 nan 0.000 0.453 19 L N 0.496 121.685 121.223 -0.056 0.000 2.042 19 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 19 L C 2.246 179.061 176.870 -0.092 0.000 1.076 19 L CA 1.626 56.435 54.840 -0.052 0.000 0.749 19 L CB -0.207 41.834 42.059 -0.029 0.000 0.893 19 L HN 0.065 nan 8.230 nan 0.000 0.432 20 A N -0.397 122.312 122.820 -0.184 0.000 1.872 20 A HA -0.221 4.099 4.320 -0.001 0.000 0.214 20 A C 2.430 179.811 177.584 -0.338 0.000 1.187 20 A CA 1.495 53.350 52.037 -0.302 0.000 0.614 20 A CB -0.626 18.014 19.000 -0.600 0.000 0.826 20 A HN 0.439 nan 8.150 nan 0.000 0.442 21 R N -0.040 120.210 120.500 -0.416 0.000 2.120 21 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 21 R C 1.986 178.241 176.300 -0.076 0.000 1.123 21 R CA 1.755 57.736 56.100 -0.198 0.000 0.975 21 R CB -0.196 30.038 30.300 -0.110 0.000 0.866 21 R HN 0.525 nan 8.270 nan 0.000 0.446 22 K N -1.069 119.289 120.400 -0.070 0.000 2.097 22 K HA -0.041 4.278 4.320 -0.001 0.000 0.205 22 K C 1.998 178.588 176.600 -0.017 0.000 1.050 22 K CA 1.237 57.507 56.287 -0.030 0.000 0.938 22 K CB -0.179 32.306 32.500 -0.025 0.000 0.718 22 K HN 0.302 nan 8.250 nan 0.000 0.442 23 G N 1.134 109.919 108.800 -0.025 0.000 2.422 23 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.218 23 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.218 23 G C 1.466 176.379 174.900 0.021 0.000 1.140 23 G CA 0.514 45.614 45.100 -0.000 0.000 0.775 23 G HN 0.124 nan 8.290 nan 0.000 0.545 24 I N 1.178 121.757 120.570 0.016 0.000 2.286 24 I HA -0.047 4.123 4.170 -0.001 0.000 0.245 24 I C 3.193 179.333 176.117 0.037 0.000 1.104 24 I CA 0.830 62.155 61.300 0.042 0.000 1.397 24 I CB -0.108 37.923 38.000 0.053 0.000 1.072 24 I HN 0.206 nan 8.210 nan 0.000 0.417 25 A N 0.591 123.425 122.820 0.024 0.000 2.015 25 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 25 A C 2.419 180.017 177.584 0.024 0.000 1.163 25 A CA 1.370 53.421 52.037 0.023 0.000 0.646 25 A CB -0.574 18.435 19.000 0.016 0.000 0.806 25 A HN 0.332 nan 8.150 nan 0.000 0.448 26 R N -0.635 119.879 120.500 0.024 0.000 2.193 26 R HA 0.177 4.516 4.340 -0.001 0.000 0.213 26 R C 0.925 177.246 176.300 0.036 0.000 1.055 26 R CA 0.653 56.768 56.100 0.025 0.000 0.995 26 R CB -0.198 30.114 30.300 0.020 0.000 0.893 26 R HN 0.493 nan 8.270 nan 0.000 0.459 27 A N 1.216 124.065 122.820 0.048 0.000 2.271 27 A HA 0.305 4.625 4.320 -0.001 0.000 0.288 27 A C -0.415 177.203 177.584 0.057 0.000 1.094 27 A CA -0.596 51.481 52.037 0.067 0.000 0.828 27 A CB 0.522 19.583 19.000 0.101 0.000 1.091 27 A HN 0.059 nan 8.150 nan 0.000 0.493 28 K N 0.604 121.043 120.400 0.065 0.000 2.286 28 K HA 0.240 4.560 4.320 -0.001 0.000 0.256 28 K C 0.117 176.741 176.600 0.040 0.000 0.999 28 K CA 0.232 56.550 56.287 0.051 0.000 0.908 28 K CB 0.425 32.960 32.500 0.059 0.000 0.981 28 K HN 0.622 nan 8.250 nan 0.000 0.500 29 S N 0.238 115.955 115.700 0.028 0.000 2.617 29 S HA 0.489 4.958 4.470 -0.001 0.000 0.283 29 S C -0.363 174.246 174.600 0.015 0.000 1.189 29 S CA -0.881 57.330 58.200 0.019 0.000 1.036 29 S CB 1.383 64.593 63.200 0.017 0.000 1.014 29 S HN 0.276 nan 8.310 nan 0.000 0.522 30 V N 2.142 122.060 119.914 0.006 0.000 2.789 30 V HA 0.646 4.766 4.120 -0.001 0.000 0.311 30 V C -0.709 175.407 176.094 0.037 0.000 1.073 30 V CA -0.685 61.624 62.300 0.015 0.000 0.921 30 V CB 1.985 33.791 31.823 -0.027 0.000 1.009 30 V HN 0.622 nan 8.190 nan 0.000 0.426 31 V N 2.263 122.217 119.914 0.066 0.000 2.709 31 V HA 0.904 5.024 4.120 -0.001 0.000 0.308 31 V C -0.190 175.971 176.094 0.111 0.000 1.062 31 V CA -0.336 62.007 62.300 0.071 0.000 0.901 31 V CB 2.066 33.907 31.823 0.030 0.000 1.003 31 V HN 1.123 nan 8.190 nan 0.000 0.425 32 A N 5.698 128.571 122.820 0.089 0.000 2.359 32 A HA 0.976 5.295 4.320 -0.001 0.000 0.303 32 A C -1.312 176.254 177.584 -0.029 0.000 1.066 32 A CA -0.444 51.592 52.037 -0.001 0.000 0.730 32 A CB 1.299 20.336 19.000 0.060 0.000 1.211 32 A HN 1.143 nan 8.150 nan 0.000 0.439 33 L N -0.169 121.011 121.223 -0.072 0.000 2.434 33 L HA 0.963 5.303 4.340 -0.001 0.000 0.260 33 L C -0.056 176.860 176.870 0.077 0.000 0.983 33 L CA -0.918 53.933 54.840 0.019 0.000 0.820 33 L CB 1.384 43.506 42.059 0.106 0.000 1.361 33 L HN 0.854 nan 8.230 nan 0.000 0.410 34 A N 1.549 124.446 122.820 0.128 0.000 2.409 34 A HA 0.670 4.989 4.320 -0.001 0.000 0.262 34 A C -0.705 177.111 177.584 0.386 0.000 1.113 34 A CA 0.042 52.198 52.037 0.199 0.000 0.790 34 A CB -0.184 18.908 19.000 0.153 0.000 1.046 34 A HN 1.059 nan 8.150 nan 0.000 0.496 35 Y N -0.743 119.616 120.300 0.099 0.000 2.944 35 Y HA 0.687 5.237 4.550 -0.000 0.000 0.312 35 Y C 1.125 177.049 175.900 0.039 0.000 1.417 35 Y CA -0.335 57.808 58.100 0.071 0.000 1.105 35 Y CB 0.731 39.213 38.460 0.037 0.000 1.364 35 Y HN 0.601 nan 8.280 nan 0.000 0.540 36 A N 0.641 123.410 122.820 -0.084 0.000 1.877 36 A HA 0.059 4.379 4.320 -0.001 0.000 0.216 36 A C 1.879 179.205 177.584 -0.430 0.000 1.186 36 A CA 1.769 53.699 52.037 -0.180 0.000 0.620 36 A CB -1.679 17.318 19.000 -0.006 0.000 0.822 36 A HN 1.156 nan 8.150 nan 0.000 0.443 37 G N -2.211 106.053 108.800 -0.893 0.000 3.088 37 G HA2 0.453 4.412 3.960 -0.001 0.000 0.212 37 G HA3 0.453 4.412 3.960 -0.001 0.000 0.212 37 G C 0.705 175.160 174.900 -0.741 0.000 1.173 37 G CA 0.790 45.486 45.100 -0.674 0.000 0.779 37 G HN 1.435 nan 8.290 nan 0.000 0.540 38 G N -1.319 106.906 108.800 -0.958 0.000 2.249 38 G HA2 0.159 4.119 3.960 -0.001 0.000 0.089 38 G HA3 0.159 4.119 3.960 -0.001 0.000 0.089 38 G C -1.320 173.450 174.900 -0.216 0.000 1.206 38 G CA 0.016 44.866 45.100 -0.417 0.000 1.190 38 G HN 0.611 nan 8.290 nan 0.000 0.454 39 V N 0.826 120.753 119.914 0.021 0.000 2.823 39 V HA 0.806 4.926 4.120 -0.001 0.000 0.312 39 V C -0.733 175.385 176.094 0.040 0.000 1.072 39 V CA -0.569 61.736 62.300 0.008 0.000 0.937 39 V CB 1.691 33.381 31.823 -0.222 0.000 1.013 39 V HN 1.065 nan 8.190 nan 0.000 0.430 40 L N 3.751 124.912 121.223 -0.104 0.000 2.365 40 L HA 0.771 5.111 4.340 -0.001 0.000 0.273 40 L C -1.580 175.124 176.870 -0.275 0.000 1.000 40 L CA 0.097 54.843 54.840 -0.157 0.000 0.819 40 L CB 1.608 43.553 42.059 -0.190 0.000 1.284 40 L HN 0.463 nan 8.230 nan 0.000 0.418 41 F N 4.401 124.375 119.950 0.039 0.000 2.507 41 F HA 0.746 5.272 4.527 -0.001 0.000 0.325 41 F C -0.437 175.373 175.800 0.017 0.000 1.116 41 F CA -0.757 57.270 58.000 0.045 0.000 0.930 41 F CB 2.246 41.301 39.000 0.090 0.000 1.146 41 F HN 0.146 nan 8.300 nan 0.000 0.447 42 V N 2.508 122.545 119.914 0.204 0.000 2.623 42 V HA 0.884 5.004 4.120 -0.001 0.000 0.304 42 V C -0.742 175.409 176.094 0.094 0.000 1.054 42 V CA -0.855 61.510 62.300 0.109 0.000 0.882 42 V CB 1.585 33.436 31.823 0.046 0.000 1.002 42 V HN 0.927 nan 8.190 nan 0.000 0.424 43 A N 3.137 126.003 122.820 0.077 0.000 2.475 43 A HA 0.780 5.099 4.320 -0.001 0.000 0.301 43 A C -0.589 177.024 177.584 0.048 0.000 1.059 43 A CA -0.695 51.376 52.037 0.057 0.000 0.710 43 A CB 1.344 20.377 19.000 0.055 0.000 1.288 43 A HN 0.800 nan 8.150 nan 0.000 0.408 44 E N 1.520 121.744 120.200 0.040 0.000 2.104 44 E HA 0.211 4.561 4.350 -0.001 0.000 0.278 44 E C -0.923 175.706 176.600 0.048 0.000 1.127 44 E CA -0.017 56.405 56.400 0.037 0.000 0.897 44 E CB 0.410 30.128 29.700 0.031 0.000 1.043 44 E HN 0.426 nan 8.360 nan 0.000 0.410 45 N N 4.347 123.075 118.700 0.046 0.000 2.594 45 N HA 0.142 4.882 4.740 -0.001 0.000 0.280 45 N C -2.223 173.307 175.510 0.033 0.000 1.156 45 N CA -1.865 51.216 53.050 0.052 0.000 0.831 45 N CB 1.342 39.873 38.487 0.074 0.000 1.379 45 N HN 0.130 nan 8.380 nan 0.000 0.536 46 P HA -0.046 nan 4.420 nan 0.000 0.221 46 P C 0.417 177.718 177.300 0.001 0.000 1.150 46 P CA 0.423 63.528 63.100 0.009 0.000 0.800 46 P CB 0.386 32.089 31.700 0.004 0.000 0.787 47 S N 0.500 116.196 115.700 -0.006 0.000 2.562 47 S HA 0.084 4.554 4.470 -0.001 0.000 0.281 47 S C 1.492 176.088 174.600 -0.007 0.000 1.333 47 S CA -0.544 57.641 58.200 -0.025 0.000 1.052 47 S CB 0.447 63.609 63.200 -0.064 0.000 0.884 47 S HN 0.148 nan 8.310 nan 0.000 0.506 48 R N 1.820 122.312 120.500 -0.014 0.000 2.265 48 R HA 0.150 4.489 4.340 -0.001 0.000 0.194 48 R C 1.398 177.700 176.300 0.004 0.000 0.931 48 R CA 0.832 56.933 56.100 0.002 0.000 1.032 48 R CB -0.212 30.088 30.300 -0.001 0.000 0.980 48 R HN 0.616 nan 8.270 nan 0.000 0.497 49 S N 0.403 116.090 115.700 -0.021 0.000 2.619 49 S HA 0.247 4.717 4.470 -0.001 0.000 0.238 49 S C 0.705 175.281 174.600 -0.040 0.000 1.068 49 S CA -0.597 57.590 58.200 -0.021 0.000 0.926 49 S CB 0.134 63.312 63.200 -0.036 0.000 0.864 49 S HN 0.086 nan 8.310 nan 0.000 0.493 50 L N 3.059 124.203 121.223 -0.132 0.000 2.356 50 L HA 0.399 4.738 4.340 -0.001 0.000 0.282 50 L C -0.280 176.621 176.870 0.051 0.000 1.132 50 L CA -0.264 54.406 54.840 -0.284 0.000 0.923 50 L CB 0.309 41.924 42.059 -0.741 0.000 1.278 50 L HN 0.236 nan 8.230 nan 0.000 0.436 51 Q N 2.370 122.332 119.800 0.270 0.000 2.288 51 Q HA 0.169 4.509 4.340 -0.001 0.000 0.254 51 Q C 0.397 176.711 176.000 0.524 0.000 0.932 51 Q CA -0.051 55.951 55.803 0.331 0.000 0.902 51 Q CB 1.628 30.513 28.738 0.244 0.000 1.203 51 Q HN 0.439 nan 8.270 nan 0.000 0.415 52 K N 1.484 122.103 120.400 0.365 0.000 2.360 52 K HA 0.268 4.588 4.320 -0.001 0.000 0.196 52 K C -0.009 176.639 176.600 0.079 0.000 1.049 52 K CA 0.300 56.731 56.287 0.240 0.000 1.049 52 K CB 0.755 33.302 32.500 0.078 0.000 0.881 52 K HN 0.467 nan 8.250 nan 0.000 0.542 53 I N 0.367 121.016 120.570 0.131 0.000 2.569 53 I HA 0.231 4.401 4.170 -0.001 0.000 0.296 53 I C -0.544 175.655 176.117 0.137 0.000 1.028 53 I CA -0.723 60.608 61.300 0.052 0.000 1.082 53 I CB 2.160 40.184 38.000 0.041 0.000 1.264 53 I HN -0.156 nan 8.210 nan 0.000 0.429 54 S N 3.587 119.276 115.700 -0.019 0.000 2.552 54 S HA 0.251 4.720 4.470 -0.001 0.000 0.272 54 S C -1.214 172.863 174.600 -0.872 0.000 1.150 54 S CA -0.732 57.228 58.200 -0.400 0.000 0.849 54 S CB 1.607 64.679 63.200 -0.213 0.000 1.113 54 S HN 0.678 nan 8.310 nan 0.000 0.458 55 E N 2.380 121.709 120.200 -1.452 0.000 2.392 55 E HA 0.281 4.631 4.350 -0.001 0.000 0.264 55 E C 0.184 176.594 176.600 -0.317 0.000 1.024 55 E CA -0.110 55.734 56.400 -0.926 0.000 0.903 55 E CB 0.524 29.833 29.700 -0.652 0.000 0.963 55 E HN 0.639 nan 8.360 nan 0.000 0.432 56 L N 3.427 124.609 121.223 -0.067 0.000 2.519 56 L HA 0.249 4.588 4.340 -0.001 0.000 0.194 56 L C 0.080 177.064 176.870 0.191 0.000 1.072 56 L CA 0.007 54.887 54.840 0.066 0.000 0.845 56 L CB 0.355 42.520 42.059 0.177 0.000 1.138 56 L HN 0.600 nan 8.230 nan 0.000 0.487 57 Y N -0.792 119.533 120.300 0.042 0.000 2.896 57 Y HA 0.150 4.699 4.550 -0.001 0.000 0.317 57 Y C 0.373 176.318 175.900 0.075 0.000 1.444 57 Y CA -0.982 57.153 58.100 0.059 0.000 1.084 57 Y CB 0.735 39.242 38.460 0.079 0.000 1.382 57 Y HN -0.075 nan 8.280 nan 0.000 0.471 58 D N 0.087 120.444 120.400 -0.071 0.000 2.104 58 D HA -0.113 4.527 4.640 -0.001 0.000 0.194 58 D C 1.129 177.472 176.300 0.072 0.000 0.994 58 D CA 1.563 55.549 54.000 -0.023 0.000 0.830 58 D CB 0.153 40.945 40.800 -0.013 0.000 0.959 58 D HN 0.269 nan 8.370 nan 0.000 0.452 59 R N 0.055 120.609 120.500 0.089 0.000 2.472 59 R HA 0.267 4.606 4.340 -0.001 0.000 0.279 59 R C -0.250 176.144 176.300 0.157 0.000 0.953 59 R CA -0.193 55.937 56.100 0.050 0.000 1.088 59 R CB 0.623 30.825 30.300 -0.162 0.000 1.197 59 R HN 0.046 nan 8.270 nan 0.000 0.536 60 V N -0.056 119.993 119.914 0.225 0.000 2.555 60 V HA 0.775 4.894 4.120 -0.001 0.000 0.302 60 V C 0.501 176.775 176.094 0.301 0.000 1.038 60 V CA -0.949 61.513 62.300 0.271 0.000 0.887 60 V CB 1.952 33.932 31.823 0.263 0.000 0.991 60 V HN 0.272 nan 8.190 nan 0.000 0.434 61 G N 2.084 111.117 108.800 0.389 0.000 2.600 61 G HA2 0.785 4.745 3.960 -0.001 0.000 0.303 61 G HA3 0.785 4.745 3.960 -0.001 0.000 0.303 61 G C -1.894 173.207 174.900 0.334 0.000 1.253 61 G CA -0.577 44.757 45.100 0.390 0.000 0.974 61 G HN 0.539 nan 8.290 nan 0.000 0.483 62 F N 0.074 119.939 119.950 -0.142 0.000 2.588 62 F HA 0.775 5.302 4.527 -0.001 0.000 0.310 62 F C -0.438 175.084 175.800 -0.464 0.000 1.082 62 F CA -0.700 57.191 58.000 -0.181 0.000 0.929 62 F CB 2.314 41.245 39.000 -0.114 0.000 1.254 62 F HN 0.826 nan 8.300 nan 0.000 0.455 63 A N 3.448 125.762 122.820 -0.844 0.000 2.517 63 A HA 0.942 5.261 4.320 -0.001 0.000 0.297 63 A C -1.868 175.136 177.584 -0.966 0.000 1.050 63 A CA -0.067 51.547 52.037 -0.706 0.000 0.694 63 A CB 1.194 19.983 19.000 -0.351 0.000 1.277 63 A HN 1.677 nan 8.150 nan 0.000 0.400 64 A N 0.420 122.720 122.820 -0.866 0.000 2.566 64 A HA 1.035 5.354 4.320 -0.001 0.000 0.292 64 A C -0.427 176.676 177.584 -0.802 0.000 1.112 64 A CA -0.096 51.389 52.037 -0.920 0.000 0.707 64 A CB 1.482 19.788 19.000 -1.156 0.000 1.302 64 A HN 2.601 nan 8.150 nan 0.000 0.409 65 A N -0.404 122.105 122.820 -0.519 0.000 2.449 65 A HA 0.997 5.317 4.320 -0.001 0.000 0.302 65 A C 0.259 177.844 177.584 0.002 0.000 1.048 65 A CA 0.260 52.166 52.037 -0.219 0.000 0.708 65 A CB 1.215 20.159 19.000 -0.094 0.000 1.274 65 A HN 2.859 nan 8.150 nan 0.000 0.410 66 G N 0.591 109.524 108.800 0.222 0.000 2.250 66 G HA2 0.128 4.088 3.960 -0.001 0.000 0.252 66 G HA3 0.128 4.088 3.960 -0.001 0.000 0.252 66 G C -0.631 174.491 174.900 0.369 0.000 1.325 66 G CA -0.399 44.866 45.100 0.275 0.000 1.091 66 G HN 0.823 nan 8.290 nan 0.000 0.476 67 K N 0.492 121.009 120.400 0.195 0.000 2.378 67 K HA 0.406 4.726 4.320 -0.001 0.000 0.288 67 K C 1.241 177.672 176.600 -0.282 0.000 1.057 67 K CA -0.252 56.041 56.287 0.009 0.000 0.971 67 K CB 0.209 32.667 32.500 -0.069 0.000 0.975 67 K HN 0.424 nan 8.250 nan 0.000 0.475 68 F N 5.071 124.686 119.950 -0.558 0.000 2.043 68 F HA -0.360 4.167 4.527 -0.000 0.000 0.297 68 F C 1.672 176.957 175.800 -0.858 0.000 1.118 68 F CA 2.672 60.009 58.000 -1.106 0.000 1.202 68 F CB -0.394 38.276 39.000 -0.551 0.000 0.965 68 F HN 0.822 nan 8.300 nan 0.000 0.482 69 N N -0.630 117.808 118.700 -0.436 0.000 2.258 69 N HA -0.227 4.513 4.740 -0.001 0.000 0.187 69 N C 1.439 176.663 175.510 -0.476 0.000 1.012 69 N CA 1.803 54.618 53.050 -0.392 0.000 0.870 69 N CB -0.595 37.799 38.487 -0.156 0.000 0.977 69 N HN 0.556 nan 8.380 nan 0.000 0.434 70 E N -0.262 119.610 120.200 -0.545 0.000 2.086 70 E HA -0.065 4.285 4.350 -0.001 0.000 0.190 70 E C 1.492 177.924 176.600 -0.281 0.000 0.975 70 E CA 0.986 56.998 56.400 -0.647 0.000 0.813 70 E CB -0.160 28.968 29.700 -0.954 0.000 0.768 70 E HN 0.664 nan 8.360 nan 0.000 0.457 71 F N 0.851 120.674 119.950 -0.211 0.000 2.367 71 F HA 0.116 4.643 4.527 -0.001 0.000 0.298 71 F C 1.626 177.367 175.800 -0.099 0.000 1.094 71 F CA 0.740 58.714 58.000 -0.044 0.000 1.409 71 F CB -0.521 38.498 39.000 0.032 0.000 1.064 71 F HN -0.145 nan 8.300 nan 0.000 0.528 72 D N 0.836 120.995 120.400 -0.402 0.000 2.144 72 D HA -0.211 4.428 4.640 -0.001 0.000 0.200 72 D C 1.968 178.138 176.300 -0.217 0.000 0.978 72 D CA 1.379 55.116 54.000 -0.438 0.000 0.833 72 D CB -0.323 39.870 40.800 -1.011 0.000 0.961 72 D HN 0.281 nan 8.370 nan 0.000 0.470 73 N N -0.660 117.943 118.700 -0.162 0.000 2.223 73 N HA -0.071 4.669 4.740 -0.001 0.000 0.185 73 N C 1.635 177.198 175.510 0.088 0.000 1.016 73 N CA 0.901 53.941 53.050 -0.018 0.000 0.863 73 N CB -0.072 38.439 38.487 0.039 0.000 0.983 73 N HN 0.242 nan 8.380 nan 0.000 0.429 74 L N -0.470 120.851 121.223 0.164 0.000 2.270 74 L HA 0.070 4.409 4.340 -0.001 0.000 0.210 74 L C 2.552 179.534 176.870 0.187 0.000 1.104 74 L CA 0.373 55.384 54.840 0.285 0.000 0.804 74 L CB -0.316 41.954 42.059 0.351 0.000 0.937 74 L HN 0.208 nan 8.230 nan 0.000 0.450 75 R N 0.632 121.043 120.500 -0.148 0.000 2.066 75 R HA -0.133 4.207 4.340 -0.001 0.000 0.232 75 R C 2.443 178.591 176.300 -0.252 0.000 1.131 75 R CA 1.308 57.033 56.100 -0.625 0.000 0.955 75 R CB -0.005 29.836 30.300 -0.766 0.000 0.851 75 R HN 0.261 nan 8.270 nan 0.000 0.432 76 R N -0.671 119.751 120.500 -0.130 0.000 2.073 76 R HA -0.067 4.273 4.340 -0.001 0.000 0.234 76 R C 2.388 178.684 176.300 -0.006 0.000 1.134 76 R CA 1.391 57.454 56.100 -0.062 0.000 0.952 76 R CB -0.566 29.708 30.300 -0.043 0.000 0.850 76 R HN 0.378 nan 8.270 nan 0.000 0.433 77 G N 0.043 108.865 108.800 0.037 0.000 2.432 77 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.219 77 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.219 77 G C 1.437 176.368 174.900 0.051 0.000 1.135 77 G CA 0.865 46.003 45.100 0.062 0.000 0.767 77 G HN 0.465 nan 8.290 nan 0.000 0.550 78 G N 0.881 109.710 108.800 0.049 0.000 2.394 78 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.215 78 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.215 78 G C 1.746 176.684 174.900 0.063 0.000 1.165 78 G CA 0.594 45.682 45.100 -0.021 0.000 0.784 78 G HN 0.426 nan 8.290 nan 0.000 0.535 79 I N 0.403 120.993 120.570 0.033 0.000 2.226 79 I HA -0.193 3.977 4.170 -0.001 0.000 0.245 79 I C 2.823 178.978 176.117 0.064 0.000 1.100 79 I CA 1.428 62.756 61.300 0.047 0.000 1.374 79 I CB -0.089 37.906 38.000 -0.009 0.000 1.057 79 I HN 0.205 nan 8.210 nan 0.000 0.413 80 Q N 1.038 120.870 119.800 0.052 0.000 2.084 80 Q HA -0.259 4.080 4.340 -0.001 0.000 0.202 80 Q C 2.065 178.094 176.000 0.047 0.000 0.978 80 Q CA 2.005 57.835 55.803 0.045 0.000 0.844 80 Q CB -0.584 28.180 28.738 0.043 0.000 0.898 80 Q HN 0.488 nan 8.270 nan 0.000 0.426 81 F N 0.279 120.195 119.950 -0.056 0.000 2.084 81 F HA -0.050 4.476 4.527 -0.001 0.000 0.296 81 F C 1.981 177.734 175.800 -0.079 0.000 1.111 81 F CA 1.720 59.674 58.000 -0.076 0.000 1.224 81 F CB -0.773 38.142 39.000 -0.141 0.000 0.991 81 F HN 0.154 nan 8.300 nan 0.000 0.471 82 A N 0.089 122.887 122.820 -0.036 0.000 1.883 82 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 82 A C 1.951 179.402 177.584 -0.222 0.000 1.186 82 A CA 2.124 54.036 52.037 -0.208 0.000 0.624 82 A CB -1.100 17.880 19.000 -0.034 0.000 0.822 82 A HN 0.470 nan 8.150 nan 0.000 0.444 83 D N -0.830 119.591 120.400 0.035 0.000 2.144 83 D HA -0.069 4.571 4.640 -0.001 0.000 0.200 83 D C 2.024 178.351 176.300 0.045 0.000 0.978 83 D CA 1.736 55.822 54.000 0.143 0.000 0.833 83 D CB -0.565 40.302 40.800 0.111 0.000 0.961 83 D HN 0.405 nan 8.370 nan 0.000 0.470 84 T N 1.008 115.522 114.554 -0.067 0.000 2.737 84 T HA -0.078 4.272 4.350 -0.001 0.000 0.265 84 T C 1.937 176.582 174.700 -0.092 0.000 1.038 84 T CA 0.691 62.751 62.100 -0.066 0.000 1.144 84 T CB 0.158 68.958 68.868 -0.113 0.000 0.866 84 T HN 0.037 nan 8.240 nan 0.000 0.434 85 R N 0.875 121.204 120.500 -0.284 0.000 2.080 85 R HA -0.010 4.329 4.340 -0.001 0.000 0.236 85 R C 2.840 179.129 176.300 -0.018 0.000 1.137 85 R CA 1.606 57.586 56.100 -0.200 0.000 0.943 85 R CB -1.384 28.625 30.300 -0.484 0.000 0.846 85 R HN 0.491 nan 8.270 nan 0.000 0.431 86 G N -0.278 108.471 108.800 -0.085 0.000 2.450 86 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.220 86 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.220 86 G C 1.386 176.369 174.900 0.138 0.000 1.130 86 G CA 0.603 45.737 45.100 0.055 0.000 0.760 86 G HN 0.358 nan 8.290 nan 0.000 0.557 87 Y N 1.590 121.893 120.300 0.005 0.000 2.243 87 Y HA 0.280 4.830 4.550 -0.000 0.000 0.293 87 Y C 2.802 178.650 175.900 -0.087 0.000 1.124 87 Y CA 0.873 58.962 58.100 -0.019 0.000 1.159 87 Y CB -0.223 38.221 38.460 -0.026 0.000 1.008 87 Y HN 0.212 nan 8.280 nan 0.000 0.527 88 A N -1.271 121.441 122.820 -0.180 0.000 1.968 88 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 88 A C 1.053 178.222 177.584 -0.692 0.000 1.169 88 A CA 1.355 53.125 52.037 -0.444 0.000 0.638 88 A CB -0.616 18.136 19.000 -0.414 0.000 0.812 88 A HN 0.548 nan 8.150 nan 0.000 0.446 89 Y N -0.226 119.997 120.300 -0.127 0.000 2.844 89 Y HA 0.392 4.941 4.550 -0.001 0.000 0.130 89 Y C -0.025 175.825 175.900 -0.083 0.000 0.874 89 Y CA -0.101 57.939 58.100 -0.100 0.000 1.804 89 Y CB -0.025 38.384 38.460 -0.085 0.000 1.191 89 Y HN 0.371 nan 8.280 nan 0.000 0.336 90 D N -1.856 118.632 120.400 0.146 0.000 2.570 90 D HA 0.354 4.994 4.640 -0.001 0.000 0.244 90 D C -0.004 176.368 176.300 0.120 0.000 1.178 90 D CA -0.825 53.229 54.000 0.090 0.000 0.881 90 D CB 1.216 42.057 40.800 0.069 0.000 1.453 90 D HN 0.028 nan 8.370 nan 0.000 0.447 91 R N -0.339 120.262 120.500 0.169 0.000 2.152 91 R HA 0.002 4.342 4.340 -0.001 0.000 0.232 91 R C 1.581 178.050 176.300 0.282 0.000 1.117 91 R CA 0.873 57.163 56.100 0.317 0.000 0.981 91 R CB -0.098 30.403 30.300 0.336 0.000 0.870 91 R HN 0.398 nan 8.270 nan 0.000 0.451 92 R N 0.298 120.898 120.500 0.166 0.000 2.235 92 R HA -0.093 4.247 4.340 -0.001 0.000 0.213 92 R C 1.471 177.823 176.300 0.086 0.000 1.059 92 R CA 1.199 57.379 56.100 0.133 0.000 0.997 92 R CB -0.149 30.153 30.300 0.003 0.000 0.884 92 R HN 0.282 nan 8.270 nan 0.000 0.462 93 D N 0.479 120.899 120.400 0.033 0.000 2.219 93 D HA -0.084 4.555 4.640 -0.001 0.000 0.205 93 D C -0.048 176.221 176.300 -0.052 0.000 0.970 93 D CA 0.425 54.404 54.000 -0.034 0.000 0.851 93 D CB 0.329 41.082 40.800 -0.080 0.000 0.943 93 D HN -0.141 nan 8.370 nan 0.000 0.488 94 V N 1.522 121.387 119.914 -0.082 0.000 2.439 94 V HA 0.318 4.437 4.120 -0.001 0.000 0.271 94 V C 0.666 176.775 176.094 0.025 0.000 1.040 94 V CA 0.293 62.508 62.300 -0.142 0.000 1.002 94 V CB 0.442 31.927 31.823 -0.562 0.000 1.000 94 V HN 0.349 nan 8.190 nan 0.000 0.477 95 T N 1.341 115.918 114.554 0.038 0.000 2.864 95 T HA 0.603 4.953 4.350 -0.001 0.000 0.289 95 T C 1.115 175.857 174.700 0.070 0.000 1.082 95 T CA -0.003 62.147 62.100 0.084 0.000 1.009 95 T CB 1.800 70.708 68.868 0.067 0.000 1.234 95 T HN 0.537 nan 8.240 nan 0.000 0.526 96 G N -0.175 108.693 108.800 0.113 0.000 2.403 96 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.216 96 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.216 96 G C 1.442 176.212 174.900 -0.218 0.000 1.154 96 G CA 0.705 45.872 45.100 0.112 0.000 0.784 96 G HN 0.883 nan 8.290 nan 0.000 0.538 97 R N 0.121 120.456 120.500 -0.276 0.000 2.073 97 R HA -0.094 4.245 4.340 -0.001 0.000 0.234 97 R C 2.492 178.593 176.300 -0.332 0.000 1.134 97 R CA 1.922 57.711 56.100 -0.517 0.000 0.952 97 R CB -0.421 29.780 30.300 -0.165 0.000 0.850 97 R HN 0.452 nan 8.270 nan 0.000 0.433 98 Q N 0.370 120.070 119.800 -0.166 0.000 2.030 98 Q HA -0.165 4.175 4.340 -0.001 0.000 0.204 98 Q C 2.252 178.143 176.000 -0.182 0.000 0.986 98 Q CA 1.978 57.713 55.803 -0.114 0.000 0.843 98 Q CB -0.086 28.649 28.738 -0.004 0.000 0.904 98 Q HN 0.418 nan 8.270 nan 0.000 0.420 99 L N -0.205 120.935 121.223 -0.139 0.000 2.093 99 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 99 L C 2.403 179.162 176.870 -0.185 0.000 1.085 99 L CA 1.046 55.764 54.840 -0.203 0.000 0.755 99 L CB -0.422 41.631 42.059 -0.011 0.000 0.904 99 L HN 0.295 nan 8.230 nan 0.000 0.435 100 A N -0.270 122.463 122.820 -0.144 0.000 1.898 100 A HA -0.232 4.087 4.320 -0.001 0.000 0.216 100 A C 2.132 179.645 177.584 -0.118 0.000 1.181 100 A CA 1.865 53.849 52.037 -0.089 0.000 0.620 100 A CB -0.615 18.149 19.000 -0.393 0.000 0.819 100 A HN 0.435 nan 8.150 nan 0.000 0.442 101 N N 0.374 118.942 118.700 -0.221 0.000 2.120 101 N HA -0.128 4.611 4.740 -0.001 0.000 0.188 101 N C 1.621 176.998 175.510 -0.221 0.000 1.024 101 N CA 1.780 54.714 53.050 -0.193 0.000 0.852 101 N CB -0.397 37.973 38.487 -0.195 0.000 1.003 101 N HN 0.191 nan 8.380 nan 0.000 0.424 102 V N 0.341 120.032 119.914 -0.371 0.000 2.407 102 V HA -0.203 3.917 4.120 -0.001 0.000 0.248 102 V C 1.767 177.661 176.094 -0.333 0.000 1.055 102 V CA 1.298 63.283 62.300 -0.526 0.000 1.049 102 V CB -0.762 30.420 31.823 -1.069 0.000 0.662 102 V HN 0.258 nan 8.190 nan 0.000 0.455 103 Y N 0.604 120.793 120.300 -0.184 0.000 2.263 103 Y HA -0.031 4.519 4.550 -0.000 0.000 0.292 103 Y C 2.508 178.356 175.900 -0.087 0.000 1.130 103 Y CA 0.732 58.777 58.100 -0.092 0.000 1.179 103 Y CB -1.069 37.376 38.460 -0.024 0.000 0.998 103 Y HN 0.180 nan 8.280 nan 0.000 0.532 104 A N -0.002 122.850 122.820 0.053 0.000 1.877 104 A HA -0.214 4.106 4.320 -0.001 0.000 0.216 104 A C 2.181 179.742 177.584 -0.037 0.000 1.186 104 A CA 1.674 53.701 52.037 -0.016 0.000 0.620 104 A CB -0.514 18.456 19.000 -0.050 0.000 0.822 104 A HN 0.381 nan 8.150 nan 0.000 0.443 105 Q N -0.562 119.200 119.800 -0.063 0.000 2.079 105 Q HA -0.119 4.221 4.340 -0.001 0.000 0.200 105 Q C 2.225 178.195 176.000 -0.049 0.000 0.974 105 Q CA 2.017 57.780 55.803 -0.066 0.000 0.840 105 Q CB -1.002 27.677 28.738 -0.099 0.000 0.898 105 Q HN 0.688 nan 8.270 nan 0.000 0.430 106 T N 2.147 116.673 114.554 -0.046 0.000 2.737 106 T HA -0.064 4.286 4.350 -0.001 0.000 0.265 106 T C 2.148 176.824 174.700 -0.040 0.000 1.038 106 T CA 0.818 62.897 62.100 -0.036 0.000 1.144 106 T CB -0.270 68.599 68.868 0.001 0.000 0.866 106 T HN 0.123 nan 8.240 nan 0.000 0.434 107 L N 0.714 121.937 121.223 -0.001 0.000 2.056 107 L HA 0.008 4.348 4.340 -0.001 0.000 0.207 107 L C 3.017 179.905 176.870 0.031 0.000 1.078 107 L CA 1.265 56.105 54.840 -0.001 0.000 0.749 107 L CB -0.934 41.144 42.059 0.033 0.000 0.901 107 L HN 0.379 nan 8.230 nan 0.000 0.433 108 G N -0.945 107.861 108.800 0.010 0.000 2.440 108 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 108 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 108 G C 1.573 176.526 174.900 0.088 0.000 1.154 108 G CA 1.344 46.468 45.100 0.039 0.000 0.767 108 G HN 0.281 nan 8.290 nan 0.000 0.552 109 T N 1.068 115.639 114.554 0.029 0.000 2.857 109 T HA 0.028 4.377 4.350 -0.001 0.000 0.266 109 T C 2.393 177.097 174.700 0.006 0.000 1.048 109 T CA 0.705 62.813 62.100 0.013 0.000 1.139 109 T CB -0.088 68.768 68.868 -0.019 0.000 0.874 109 T HN 0.239 nan 8.240 nan 0.000 0.455 110 I N 0.347 120.901 120.570 -0.027 0.000 2.179 110 I HA -0.124 4.046 4.170 -0.001 0.000 0.242 110 I C 2.071 178.213 176.117 0.041 0.000 1.088 110 I CA 1.281 62.535 61.300 -0.077 0.000 1.357 110 I CB -0.340 37.480 38.000 -0.300 0.000 1.051 110 I HN 0.150 nan 8.210 nan 0.000 0.409 111 F N 1.287 121.225 119.950 -0.021 0.000 2.202 111 F HA -0.245 4.281 4.527 -0.001 0.000 0.301 111 F C 2.339 178.156 175.800 0.029 0.000 1.082 111 F CA 1.856 59.880 58.000 0.039 0.000 1.313 111 F CB -0.244 38.798 39.000 0.070 0.000 1.024 111 F HN -0.036 nan 8.300 nan 0.000 0.495 112 T N -1.500 113.088 114.554 0.058 0.000 3.033 112 T HA -0.000 4.350 4.350 -0.001 0.000 0.248 112 T C 1.514 176.185 174.700 -0.048 0.000 1.040 112 T CA 1.040 63.131 62.100 -0.014 0.000 1.133 112 T CB 0.105 69.018 68.868 0.075 0.000 0.895 112 T HN 0.105 nan 8.240 nan 0.000 0.465 113 E N 0.527 120.711 120.200 -0.028 0.000 2.290 113 E HA 0.201 4.550 4.350 -0.001 0.000 0.197 113 E C 0.749 177.329 176.600 -0.033 0.000 0.948 113 E CA 0.205 56.587 56.400 -0.029 0.000 0.895 113 E CB 0.412 30.102 29.700 -0.016 0.000 0.865 113 E HN 0.431 nan 8.360 nan 0.000 0.486 114 Q N -0.470 119.310 119.800 -0.035 0.000 2.312 114 Q HA 0.357 4.696 4.340 -0.001 0.000 0.236 114 Q C 0.918 176.903 176.000 -0.025 0.000 0.965 114 Q CA 0.085 55.877 55.803 -0.019 0.000 0.894 114 Q CB 1.380 30.116 28.738 -0.003 0.000 1.225 114 Q HN 0.210 nan 8.270 nan 0.000 0.478 115 A N 2.493 125.309 122.820 -0.007 0.000 1.917 115 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 115 A C 0.759 178.333 177.584 -0.017 0.000 1.182 115 A CA 1.581 53.610 52.037 -0.013 0.000 0.633 115 A CB 0.042 19.043 19.000 0.002 0.000 0.819 115 A HN 0.559 nan 8.150 nan 0.000 0.448 116 K N 0.106 120.517 120.400 0.020 0.000 2.397 116 K HA 0.400 4.720 4.320 -0.001 0.000 0.253 116 K C -3.051 173.611 176.600 0.103 0.000 0.932 116 K CA -2.415 53.895 56.287 0.040 0.000 0.795 116 K CB 2.007 34.541 32.500 0.056 0.000 1.159 116 K HN 0.060 nan 8.250 nan 0.000 0.424 117 P HA 0.020 nan 4.420 nan 0.000 0.272 117 P C -0.889 176.627 177.300 0.360 0.000 1.240 117 P CA -0.278 62.964 63.100 0.235 0.000 0.791 117 P CB 0.422 32.306 31.700 0.307 0.000 0.978 118 Y N 0.403 120.808 120.300 0.176 0.000 2.377 118 Y HA 0.080 4.630 4.550 -0.000 0.000 0.330 118 Y C 1.286 177.270 175.900 0.140 0.000 1.108 118 Y CA -0.256 57.927 58.100 0.138 0.000 1.308 118 Y CB 0.048 38.593 38.460 0.142 0.000 1.216 118 Y HN 0.377 nan 8.280 nan 0.000 0.518 119 E N 3.367 123.667 120.200 0.167 0.000 2.110 119 E HA 0.323 4.673 4.350 -0.001 0.000 0.300 119 E C -0.757 175.929 176.600 0.143 0.000 1.278 119 E CA -0.287 56.176 56.400 0.105 0.000 1.365 119 E CB -0.013 29.711 29.700 0.041 0.000 1.283 119 E HN 0.397 nan 8.360 nan 0.000 0.490 120 V N -1.906 118.134 119.914 0.211 0.000 3.159 120 V HA 0.588 4.707 4.120 -0.001 0.000 0.308 120 V C -0.835 175.351 176.094 0.153 0.000 1.190 120 V CA -1.005 61.412 62.300 0.194 0.000 1.037 120 V CB 2.527 34.497 31.823 0.244 0.000 1.060 120 V HN 0.227 nan 8.190 nan 0.000 0.437 121 E N 1.278 121.502 120.200 0.039 0.000 2.278 121 E HA 0.649 4.998 4.350 -0.001 0.000 0.272 121 E C -2.193 174.311 176.600 -0.161 0.000 0.890 121 E CA -0.668 55.722 56.400 -0.017 0.000 0.770 121 E CB 2.243 31.947 29.700 0.006 0.000 1.212 121 E HN 0.678 nan 8.360 nan 0.000 0.415 122 L N 2.424 123.525 121.223 -0.203 0.000 2.342 122 L HA 0.529 4.869 4.340 -0.001 0.000 0.271 122 L C -0.806 175.895 176.870 -0.281 0.000 1.008 122 L CA -0.803 53.807 54.840 -0.384 0.000 0.818 122 L CB 1.727 43.514 42.059 -0.454 0.000 1.296 122 L HN 0.647 nan 8.230 nan 0.000 0.427 123 C N 2.930 122.017 119.300 -0.355 0.000 2.396 123 C HA 0.856 5.315 4.460 -0.001 0.000 0.321 123 C C -0.777 174.187 174.990 -0.042 0.000 1.233 123 C CA -0.485 58.466 59.018 -0.113 0.000 1.440 123 C CB 0.874 28.616 27.740 0.004 0.000 2.110 123 C HN 0.523 nan 8.230 nan 0.000 0.473 124 V N 5.818 125.826 119.914 0.156 0.000 2.409 124 V HA 0.810 4.929 4.120 -0.001 0.000 0.291 124 V C 0.460 176.783 176.094 0.381 0.000 1.020 124 V CA -0.028 62.449 62.300 0.296 0.000 0.848 124 V CB 1.332 33.350 31.823 0.326 0.000 0.990 124 V HN 1.162 nan 8.190 nan 0.000 0.430 125 A N 4.184 127.254 122.820 0.416 0.000 2.380 125 A HA 0.926 5.245 4.320 -0.001 0.000 0.315 125 A C -0.665 177.106 177.584 0.312 0.000 1.101 125 A CA -0.622 51.612 52.037 0.328 0.000 0.771 125 A CB 1.755 20.912 19.000 0.261 0.000 1.287 125 A HN 0.810 nan 8.150 nan 0.000 0.436 126 E N 0.620 120.951 120.200 0.218 0.000 2.290 126 E HA 0.548 4.898 4.350 -0.001 0.000 0.274 126 E C -1.155 175.506 176.600 0.102 0.000 0.889 126 E CA -0.685 55.824 56.400 0.182 0.000 0.760 126 E CB 2.025 31.848 29.700 0.206 0.000 1.206 126 E HN 0.829 nan 8.360 nan 0.000 0.419 127 V N 0.636 120.594 119.914 0.074 0.000 3.177 127 V HA 0.926 5.046 4.120 -0.001 0.000 0.319 127 V C 0.279 176.378 176.094 0.009 0.000 1.125 127 V CA -0.498 61.820 62.300 0.030 0.000 1.029 127 V CB 1.206 33.040 31.823 0.019 0.000 1.119 127 V HN 0.814 nan 8.190 nan 0.000 0.452 128 A N 0.100 122.929 122.820 0.016 0.000 2.406 128 A HA 0.475 4.795 4.320 -0.001 0.000 0.243 128 A C 0.086 177.689 177.584 0.031 0.000 1.082 128 A CA 0.004 52.069 52.037 0.047 0.000 0.786 128 A CB -0.617 18.414 19.000 0.051 0.000 1.029 128 A HN 1.071 nan 8.150 nan 0.000 0.495 129 H N -1.200 117.924 119.070 0.090 0.000 2.603 129 H HA 0.281 4.837 4.556 -0.000 0.000 0.370 129 H C -0.326 175.086 175.328 0.139 0.000 1.225 129 H CA 0.790 56.912 56.048 0.122 0.000 1.410 129 H CB 0.204 30.032 29.762 0.111 0.000 1.495 129 H HN 0.635 nan 8.280 nan 0.000 0.602 130 Y N 0.753 121.150 120.300 0.161 0.000 2.717 130 Y HA 0.118 4.667 4.550 -0.001 0.000 0.330 130 Y C 1.364 177.312 175.900 0.080 0.000 1.217 130 Y CA 1.207 59.363 58.100 0.092 0.000 1.506 130 Y CB -0.156 38.351 38.460 0.079 0.000 1.268 130 Y HN 0.890 nan 8.280 nan 0.000 0.561 131 G N 3.767 112.270 108.800 -0.495 0.000 2.148 131 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.254 131 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.254 131 G C -0.061 174.747 174.900 -0.152 0.000 0.981 131 G CA 0.311 45.160 45.100 -0.418 0.000 0.670 131 G HN 0.631 nan 8.290 nan 0.000 0.528 132 E N -0.172 119.990 120.200 -0.065 0.000 2.281 132 E HA 0.635 4.984 4.350 -0.001 0.000 0.262 132 E C -0.208 176.384 176.600 -0.013 0.000 0.933 132 E CA -0.278 56.116 56.400 -0.010 0.000 0.809 132 E CB 1.419 31.153 29.700 0.057 0.000 1.242 132 E HN 0.311 nan 8.360 nan 0.000 0.418 133 T N -0.256 114.295 114.554 -0.005 0.000 2.912 133 T HA 0.536 4.885 4.350 -0.001 0.000 0.326 133 T C -0.497 174.207 174.700 0.007 0.000 1.080 133 T CA -0.901 61.194 62.100 -0.008 0.000 1.000 133 T CB 0.724 69.582 68.868 -0.017 0.000 1.008 133 T HN 0.332 nan 8.240 nan 0.000 0.473 134 K N 2.445 122.852 120.400 0.012 0.000 2.501 134 K HA 0.450 4.770 4.320 -0.001 0.000 0.252 134 K C -0.642 175.962 176.600 0.007 0.000 0.934 134 K CA -0.842 55.456 56.287 0.020 0.000 0.797 134 K CB 2.070 34.598 32.500 0.046 0.000 1.270 134 K HN 0.503 nan 8.250 nan 0.000 0.431 135 R N 3.173 123.674 120.500 0.002 0.000 2.491 135 R HA 0.189 4.529 4.340 -0.001 0.000 0.283 135 R C -2.251 174.041 176.300 -0.013 0.000 1.072 135 R CA -1.540 54.556 56.100 -0.007 0.000 1.048 135 R CB 0.247 30.541 30.300 -0.010 0.000 0.983 135 R HN 0.382 nan 8.270 nan 0.000 0.450 136 P HA -0.069 nan 4.420 nan 0.000 0.266 136 P C -0.918 176.345 177.300 -0.062 0.000 1.195 136 P CA 0.461 63.545 63.100 -0.026 0.000 0.768 136 P CB 0.578 32.259 31.700 -0.032 0.000 0.838 137 E N 1.940 122.104 120.200 -0.059 0.000 2.183 137 E HA 0.526 4.875 4.350 -0.001 0.000 0.271 137 E C -0.983 175.479 176.600 -0.231 0.000 0.919 137 E CA -0.718 55.573 56.400 -0.182 0.000 0.781 137 E CB 1.316 30.957 29.700 -0.098 0.000 1.140 137 E HN 0.202 nan 8.360 nan 0.000 0.402 138 L N 2.962 123.917 121.223 -0.447 0.000 2.409 138 L HA 0.408 4.747 4.340 -0.001 0.000 0.272 138 L C -1.411 175.159 176.870 -0.500 0.000 0.980 138 L CA -0.474 54.181 54.840 -0.309 0.000 0.826 138 L CB 0.975 42.912 42.059 -0.204 0.000 1.268 138 L HN 0.487 nan 8.230 nan 0.000 0.407 139 Y N 1.869 122.168 120.300 -0.003 0.000 2.446 139 Y HA 0.674 5.224 4.550 -0.001 0.000 0.345 139 Y C -0.014 175.867 175.900 -0.032 0.000 0.984 139 Y CA -0.785 57.304 58.100 -0.019 0.000 1.058 139 Y CB 1.996 40.461 38.460 0.009 0.000 1.220 139 Y HN 0.412 nan 8.280 nan 0.000 0.455 140 R N 3.156 123.710 120.500 0.090 0.000 2.437 140 R HA 0.701 5.041 4.340 -0.001 0.000 0.310 140 R C -2.052 174.250 176.300 0.004 0.000 0.955 140 R CA -0.671 55.434 56.100 0.009 0.000 0.851 140 R CB 0.708 30.987 30.300 -0.034 0.000 1.161 140 R HN 0.749 nan 8.270 nan 0.000 0.446 141 I N 3.394 123.945 120.570 -0.032 0.000 2.436 141 I HA 0.256 4.426 4.170 -0.001 0.000 0.289 141 I C 0.382 176.448 176.117 -0.084 0.000 1.010 141 I CA -0.380 60.891 61.300 -0.049 0.000 1.098 141 I CB 2.159 40.146 38.000 -0.020 0.000 1.266 141 I HN 0.658 nan 8.210 nan 0.000 0.434 142 T N 1.213 115.685 114.554 -0.137 0.000 2.936 142 T HA 0.335 4.685 4.350 -0.001 0.000 0.282 142 T C 1.215 175.789 174.700 -0.211 0.000 1.003 142 T CA -0.449 61.536 62.100 -0.191 0.000 1.005 142 T CB 0.642 69.292 68.868 -0.362 0.000 1.097 142 T HN 0.611 nan 8.240 nan 0.000 0.532 143 Y N 0.576 120.847 120.300 -0.048 0.000 2.348 143 Y HA -0.152 4.398 4.550 -0.001 0.000 0.285 143 Y C 1.615 177.434 175.900 -0.136 0.000 1.173 143 Y CA 1.594 59.689 58.100 -0.009 0.000 1.263 143 Y CB -0.936 37.559 38.460 0.059 0.000 0.974 143 Y HN 0.684 nan 8.280 nan 0.000 0.547 144 D N -1.010 118.960 120.400 -0.716 0.000 2.379 144 D HA 0.180 4.820 4.640 -0.001 0.000 0.208 144 D C 1.711 177.742 176.300 -0.449 0.000 1.065 144 D CA 0.577 54.031 54.000 -0.910 0.000 0.848 144 D CB 0.181 40.162 40.800 -1.365 0.000 0.949 144 D HN 0.531 nan 8.370 nan 0.000 0.509 145 G N -0.002 108.619 108.800 -0.298 0.000 2.148 145 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.203 145 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.203 145 G C 0.058 174.857 174.900 -0.169 0.000 0.993 145 G CA 0.062 45.062 45.100 -0.167 0.000 0.661 145 G HN 0.346 nan 8.290 nan 0.000 0.518 146 S N 0.061 115.620 115.700 -0.236 0.000 2.548 146 S HA 0.631 5.101 4.470 -0.001 0.000 0.277 146 S C 0.175 174.699 174.600 -0.126 0.000 1.315 146 S CA -0.058 58.031 58.200 -0.185 0.000 1.050 146 S CB 1.705 64.767 63.200 -0.231 0.000 0.918 146 S HN 0.740 nan 8.310 nan 0.000 0.497 147 I N 2.357 122.880 120.570 -0.077 0.000 2.465 147 I HA 0.723 4.893 4.170 -0.001 0.000 0.291 147 I C -0.766 175.347 176.117 -0.007 0.000 1.014 147 I CA -0.732 60.553 61.300 -0.025 0.000 1.093 147 I CB 1.229 39.222 38.000 -0.011 0.000 1.267 147 I HN 0.665 nan 8.210 nan 0.000 0.431 148 A N 5.373 128.202 122.820 0.014 0.000 2.356 148 A HA 0.456 4.776 4.320 -0.001 0.000 0.310 148 A C -1.347 176.238 177.584 0.001 0.000 1.075 148 A CA -0.578 51.452 52.037 -0.012 0.000 0.746 148 A CB 1.252 20.218 19.000 -0.057 0.000 1.221 148 A HN 0.692 nan 8.150 nan 0.000 0.443 149 D N 2.280 122.656 120.400 -0.039 0.000 2.380 149 D HA 0.264 4.903 4.640 -0.001 0.000 0.230 149 D C -0.519 175.636 176.300 -0.242 0.000 1.154 149 D CA 0.124 54.024 54.000 -0.167 0.000 0.859 149 D CB 0.671 41.408 40.800 -0.104 0.000 1.045 149 D HN 0.393 nan 8.370 nan 0.000 0.495 150 E N 4.424 124.438 120.200 -0.309 0.000 2.197 150 E HA 0.215 4.565 4.350 -0.001 0.000 0.281 150 E C -1.599 174.761 176.600 -0.400 0.000 0.995 150 E CA -1.757 54.436 56.400 -0.345 0.000 0.808 150 E CB 1.920 31.419 29.700 -0.335 0.000 1.093 150 E HN 0.380 nan 8.360 nan 0.000 0.394 151 P HA 0.050 nan 4.420 nan 0.000 0.239 151 P C 0.455 177.447 177.300 -0.512 0.000 1.188 151 P CA 0.943 63.735 63.100 -0.513 0.000 0.794 151 P CB 0.593 31.923 31.700 -0.617 0.000 0.937 152 H N -1.327 117.505 119.070 -0.398 0.000 2.408 152 H HA 0.280 4.836 4.556 -0.001 0.000 0.271 152 H C 0.384 175.398 175.328 -0.524 0.000 0.957 152 H CA -0.072 55.676 56.048 -0.499 0.000 1.170 152 H CB 0.375 29.791 29.762 -0.577 0.000 1.458 152 H HN 0.083 nan 8.280 nan 0.000 0.491 153 F N -1.098 118.677 119.950 -0.291 0.000 2.686 153 F HA 0.670 5.196 4.527 -0.000 0.000 0.311 153 F C -1.824 173.884 175.800 -0.153 0.000 1.128 153 F CA -1.454 56.396 58.000 -0.250 0.000 0.946 153 F CB 1.242 40.067 39.000 -0.291 0.000 1.336 153 F HN -0.311 nan 8.300 nan 0.000 0.457 154 V N 1.808 121.788 119.914 0.110 0.000 2.760 154 V HA 0.734 4.854 4.120 -0.001 0.000 0.309 154 V C -1.164 175.010 176.094 0.133 0.000 1.077 154 V CA -0.811 61.524 62.300 0.058 0.000 0.910 154 V CB 1.971 33.793 31.823 -0.001 0.000 1.008 154 V HN 0.814 nan 8.190 nan 0.000 0.424 155 V N 5.446 125.432 119.914 0.119 0.000 2.531 155 V HA 0.644 4.764 4.120 -0.001 0.000 0.301 155 V C -0.387 175.733 176.094 0.044 0.000 1.034 155 V CA -0.367 61.986 62.300 0.088 0.000 0.865 155 V CB 1.810 33.695 31.823 0.104 0.000 0.995 155 V HN 0.887 nan 8.190 nan 0.000 0.424 156 M N 2.855 122.467 119.600 0.020 0.000 2.501 156 M HA 0.792 5.272 4.480 -0.001 0.000 0.293 156 M C 0.234 176.535 176.300 0.001 0.000 1.192 156 M CA -0.255 55.044 55.300 -0.001 0.000 0.886 156 M CB 2.446 35.019 32.600 -0.045 0.000 1.710 156 M HN 0.967 nan 8.290 nan 0.000 0.457 157 G N 0.986 109.794 108.800 0.014 0.000 2.755 157 G HA2 0.305 4.264 3.960 -0.001 0.000 0.686 157 G HA3 0.305 4.264 3.960 -0.001 0.000 0.686 157 G C 0.127 175.043 174.900 0.027 0.000 1.427 157 G CA -0.150 44.964 45.100 0.023 0.000 0.873 157 G HN 1.661 nan 8.290 nan 0.000 0.580 158 G N -0.326 108.492 108.800 0.031 0.000 2.550 158 G HA2 0.275 4.235 3.960 -0.001 0.000 0.277 158 G HA3 0.275 4.235 3.960 -0.001 0.000 0.277 158 G C 0.706 175.621 174.900 0.026 0.000 1.190 158 G CA 1.374 46.490 45.100 0.027 0.000 0.971 158 G HN 2.876 nan 8.290 nan 0.000 0.559 159 T N -1.858 112.709 114.554 0.022 0.000 2.910 159 T HA 0.568 4.918 4.350 -0.001 0.000 0.323 159 T C 1.509 176.222 174.700 0.021 0.000 1.091 159 T CA 0.815 62.927 62.100 0.021 0.000 0.960 159 T CB 0.916 69.794 68.868 0.016 0.000 1.024 159 T HN 1.570 nan 8.240 nan 0.000 0.509 160 T N 0.925 115.495 114.554 0.028 0.000 2.857 160 T HA -0.093 4.257 4.350 -0.001 0.000 0.266 160 T C 1.517 176.237 174.700 0.033 0.000 1.048 160 T CA 0.778 62.898 62.100 0.033 0.000 1.139 160 T CB -0.380 68.513 68.868 0.042 0.000 0.874 160 T HN 0.520 nan 8.240 nan 0.000 0.455 161 E N 2.392 122.610 120.200 0.031 0.000 2.070 161 E HA -0.076 4.274 4.350 -0.001 0.000 0.197 161 E C -0.252 176.360 176.600 0.020 0.000 1.004 161 E CA 1.984 58.402 56.400 0.030 0.000 0.805 161 E CB -1.017 28.699 29.700 0.027 0.000 0.744 161 E HN 0.528 nan 8.360 nan 0.000 0.451 162 P HA -0.096 nan 4.420 nan 0.000 0.221 162 P C 1.165 178.457 177.300 -0.014 0.000 1.150 162 P CA 1.193 64.293 63.100 0.000 0.000 0.800 162 P CB 0.072 31.772 31.700 -0.000 0.000 0.787 163 I N -0.079 120.483 120.570 -0.013 0.000 2.333 163 I HA -0.122 4.048 4.170 -0.001 0.000 0.246 163 I C 2.616 178.693 176.117 -0.067 0.000 1.106 163 I CA 1.155 62.434 61.300 -0.036 0.000 1.411 163 I CB -0.840 37.149 38.000 -0.018 0.000 1.082 163 I HN -0.112 nan 8.210 nan 0.000 0.420 164 A N 1.249 124.060 122.820 -0.015 0.000 1.898 164 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 164 A C 2.014 179.592 177.584 -0.010 0.000 1.181 164 A CA 2.071 54.124 52.037 0.027 0.000 0.620 164 A CB -0.985 18.092 19.000 0.128 0.000 0.819 164 A HN 0.475 nan 8.150 nan 0.000 0.442 165 N N 0.017 118.718 118.700 0.000 0.000 2.188 165 N HA -0.001 4.739 4.740 -0.001 0.000 0.184 165 N C 1.856 177.341 175.510 -0.041 0.000 1.018 165 N CA 0.903 53.954 53.050 0.002 0.000 0.858 165 N CB -0.219 38.275 38.487 0.011 0.000 0.989 165 N HN 0.482 nan 8.380 nan 0.000 0.426 166 A N 0.782 123.560 122.820 -0.069 0.000 1.969 166 A HA -0.044 4.276 4.320 -0.001 0.000 0.218 166 A C 2.057 179.558 177.584 -0.139 0.000 1.169 166 A CA 0.935 52.922 52.037 -0.083 0.000 0.635 166 A CB -0.419 18.538 19.000 -0.073 0.000 0.810 166 A HN 0.192 nan 8.150 nan 0.000 0.445 167 L N -1.265 119.800 121.223 -0.264 0.000 2.127 167 L HA -0.065 4.275 4.340 -0.001 0.000 0.203 167 L C 2.456 179.115 176.870 -0.352 0.000 1.080 167 L CA 1.052 55.612 54.840 -0.467 0.000 0.768 167 L CB -0.302 41.118 42.059 -1.065 0.000 0.924 167 L HN 0.296 nan 8.230 nan 0.000 0.444 168 K N 0.091 120.372 120.400 -0.197 0.000 2.160 168 K HA -0.224 4.095 4.320 -0.001 0.000 0.206 168 K C 1.840 178.482 176.600 0.071 0.000 1.047 168 K CA 1.628 57.975 56.287 0.100 0.000 0.930 168 K CB 0.019 32.613 32.500 0.155 0.000 0.720 168 K HN 0.406 nan 8.250 nan 0.000 0.450 169 E N -0.624 119.579 120.200 0.005 0.000 2.166 169 E HA -0.059 4.291 4.350 -0.001 0.000 0.192 169 E C 1.927 178.517 176.600 -0.016 0.000 0.967 169 E CA 1.070 57.471 56.400 0.001 0.000 0.840 169 E CB 0.335 30.029 29.700 -0.010 0.000 0.795 169 E HN 0.267 nan 8.360 nan 0.000 0.470 170 S N -0.167 115.510 115.700 -0.038 0.000 2.486 170 S HA -0.042 4.427 4.470 -0.001 0.000 0.220 170 S C 0.647 175.219 174.600 -0.046 0.000 1.011 170 S CA -0.364 57.808 58.200 -0.048 0.000 0.921 170 S CB -0.306 62.858 63.200 -0.061 0.000 0.785 170 S HN 0.222 nan 8.310 nan 0.000 0.517 171 Y N 3.045 123.268 120.300 -0.127 0.000 2.511 171 Y HA 0.465 5.015 4.550 -0.001 0.000 0.332 171 Y C 0.006 175.863 175.900 -0.072 0.000 1.177 171 Y CA -0.414 57.628 58.100 -0.096 0.000 1.422 171 Y CB 0.254 38.668 38.460 -0.076 0.000 1.271 171 Y HN 0.377 nan 8.280 nan 0.000 0.550 172 A N 6.143 128.405 122.820 -0.930 0.000 2.422 172 A HA 0.449 4.768 4.320 -0.001 0.000 0.302 172 A C -0.935 176.090 177.584 -0.931 0.000 1.041 172 A CA -0.979 50.656 52.037 -0.669 0.000 0.708 172 A CB 0.936 19.729 19.000 -0.345 0.000 1.257 172 A HN 0.796 nan 8.150 nan 0.000 0.414 173 E N 1.114 120.994 120.200 -0.534 0.000 2.390 173 E HA 0.202 4.551 4.350 -0.001 0.000 0.261 173 E C -0.395 176.115 176.600 -0.149 0.000 1.076 173 E CA 0.063 56.305 56.400 -0.263 0.000 0.905 173 E CB 0.233 29.913 29.700 -0.034 0.000 0.984 173 E HN 0.666 nan 8.360 nan 0.000 0.427 174 N N -0.852 117.823 118.700 -0.042 0.000 2.747 174 N HA -0.216 4.523 4.740 -0.001 0.000 0.249 174 N C -0.704 174.802 175.510 -0.007 0.000 1.107 174 N CA 0.753 53.797 53.050 -0.010 0.000 0.707 174 N CB -1.715 36.762 38.487 -0.017 0.000 1.054 174 N HN 0.572 nan 8.380 nan 0.000 0.555 175 A N -0.659 122.151 122.820 -0.016 0.000 2.425 175 A HA 0.572 4.892 4.320 -0.001 0.000 0.242 175 A C 0.942 178.598 177.584 0.120 0.000 1.077 175 A CA 0.182 52.218 52.037 -0.001 0.000 0.781 175 A CB 0.470 19.436 19.000 -0.056 0.000 1.020 175 A HN 0.265 nan 8.150 nan 0.000 0.494 176 S N -0.586 115.161 115.700 0.079 0.000 2.661 176 S HA 0.270 4.740 4.470 -0.001 0.000 0.265 176 S C 1.442 176.077 174.600 0.057 0.000 1.225 176 S CA -0.245 58.035 58.200 0.132 0.000 0.986 176 S CB 0.671 63.909 63.200 0.063 0.000 1.008 176 S HN 0.721 nan 8.310 nan 0.000 0.565 177 L N 1.777 123.011 121.223 0.017 0.000 2.017 177 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 177 L C 2.316 179.063 176.870 -0.204 0.000 1.073 177 L CA 2.113 56.782 54.840 -0.286 0.000 0.745 177 L CB -1.418 40.537 42.059 -0.173 0.000 0.894 177 L HN 0.796 nan 8.230 nan 0.000 0.432 178 T N -0.737 113.759 114.554 -0.097 0.000 2.720 178 T HA -0.199 4.151 4.350 -0.001 0.000 0.268 178 T C 1.609 176.264 174.700 -0.076 0.000 1.037 178 T CA 1.690 63.745 62.100 -0.075 0.000 1.144 178 T CB -0.434 68.409 68.868 -0.042 0.000 0.864 178 T HN 0.457 nan 8.240 nan 0.000 0.444 179 D N 1.097 121.458 120.400 -0.066 0.000 2.084 179 D HA -0.008 4.632 4.640 -0.001 0.000 0.196 179 D C 2.520 178.774 176.300 -0.076 0.000 0.985 179 D CA 1.277 55.239 54.000 -0.062 0.000 0.826 179 D CB -0.161 40.608 40.800 -0.051 0.000 0.978 179 D HN 0.398 nan 8.370 nan 0.000 0.456 180 A N 1.287 124.050 122.820 -0.095 0.000 1.902 180 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 180 A C 2.168 179.686 177.584 -0.110 0.000 1.181 180 A CA 0.989 52.971 52.037 -0.091 0.000 0.623 180 A CB -0.650 18.279 19.000 -0.119 0.000 0.818 180 A HN 0.239 nan 8.150 nan 0.000 0.443 181 L N -0.189 120.941 121.223 -0.156 0.000 2.017 181 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 181 L C 2.308 179.133 176.870 -0.075 0.000 1.073 181 L CA 2.062 56.828 54.840 -0.123 0.000 0.745 181 L CB -0.748 41.232 42.059 -0.132 0.000 0.894 181 L HN 0.339 nan 8.230 nan 0.000 0.432 182 R N -0.452 120.007 120.500 -0.068 0.000 2.081 182 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 182 R C 2.352 178.623 176.300 -0.047 0.000 1.131 182 R CA 1.867 57.937 56.100 -0.051 0.000 0.960 182 R CB -0.414 29.858 30.300 -0.046 0.000 0.856 182 R HN 0.431 nan 8.270 nan 0.000 0.436 183 I N 0.334 120.874 120.570 -0.051 0.000 2.226 183 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 183 I C 2.507 178.598 176.117 -0.044 0.000 1.100 183 I CA 1.271 62.543 61.300 -0.047 0.000 1.374 183 I CB -0.456 37.518 38.000 -0.043 0.000 1.057 183 I HN 0.234 nan 8.210 nan 0.000 0.413 184 A N 0.407 123.204 122.820 -0.039 0.000 1.902 184 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 184 A C 2.415 179.979 177.584 -0.035 0.000 1.181 184 A CA 1.496 53.511 52.037 -0.036 0.000 0.623 184 A CB -0.884 18.099 19.000 -0.028 0.000 0.818 184 A HN 0.243 nan 8.150 nan 0.000 0.443 185 V N -0.142 119.752 119.914 -0.033 0.000 2.343 185 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 185 V C 3.049 179.126 176.094 -0.027 0.000 1.051 185 V CA 1.926 64.210 62.300 -0.025 0.000 1.036 185 V CB -1.154 30.654 31.823 -0.025 0.000 0.654 185 V HN 0.619 nan 8.190 nan 0.000 0.451 186 A N -0.075 122.725 122.820 -0.034 0.000 1.902 186 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 186 A C 2.423 179.984 177.584 -0.040 0.000 1.181 186 A CA 2.044 54.061 52.037 -0.035 0.000 0.623 186 A CB -0.755 18.223 19.000 -0.038 0.000 0.818 186 A HN 0.568 nan 8.150 nan 0.000 0.443 187 A N -0.720 122.068 122.820 -0.053 0.000 1.902 187 A HA 0.009 4.329 4.320 -0.001 0.000 0.217 187 A C 2.010 179.566 177.584 -0.048 0.000 1.181 187 A CA 1.671 53.667 52.037 -0.067 0.000 0.623 187 A CB -0.507 18.429 19.000 -0.107 0.000 0.818 187 A HN 0.391 nan 8.150 nan 0.000 0.443 188 L N -0.488 120.714 121.223 -0.034 0.000 2.056 188 L HA -0.064 4.276 4.340 -0.001 0.000 0.207 188 L C 2.521 179.382 176.870 -0.014 0.000 1.078 188 L CA 1.981 56.810 54.840 -0.018 0.000 0.749 188 L CB -0.736 41.319 42.059 -0.008 0.000 0.901 188 L HN 0.466 nan 8.230 nan 0.000 0.433 189 R N -0.350 120.140 120.500 -0.017 0.000 2.159 189 R HA -0.197 4.143 4.340 -0.001 0.000 0.237 189 R C 2.143 178.434 176.300 -0.014 0.000 1.131 189 R CA 1.250 57.341 56.100 -0.013 0.000 0.982 189 R CB -0.160 30.131 30.300 -0.016 0.000 0.868 189 R HN 0.374 nan 8.270 nan 0.000 0.453 190 A N 0.599 123.407 122.820 -0.019 0.000 1.933 190 A HA 0.021 4.341 4.320 -0.001 0.000 0.218 190 A C 1.378 178.956 177.584 -0.011 0.000 1.175 190 A CA 1.236 53.262 52.037 -0.018 0.000 0.628 190 A CB -0.898 18.086 19.000 -0.027 0.000 0.814 190 A HN 0.519 nan 8.150 nan 0.000 0.444 205 V N 0.959 120.874 119.914 0.003 0.000 2.548 205 V HA 0.016 4.135 4.120 -0.001 0.000 0.249 205 V C 3.114 179.214 176.094 0.010 0.000 1.055 205 V CA 2.909 65.213 62.300 0.005 0.000 1.065 205 V CB -0.511 31.314 31.823 0.004 0.000 0.681 205 V HN 1.012 nan 8.190 nan 0.000 0.462 206 A N 0.545 123.369 122.820 0.008 0.000 2.015 206 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 206 A C 2.342 179.933 177.584 0.011 0.000 1.163 206 A CA 1.779 53.821 52.037 0.009 0.000 0.646 206 A CB -0.428 18.575 19.000 0.005 0.000 0.806 206 A HN 0.669 nan 8.150 nan 0.000 0.448 207 S N -1.396 114.311 115.700 0.011 0.000 2.575 207 S HA 0.474 4.944 4.470 -0.001 0.000 0.215 207 S C 0.230 174.842 174.600 0.021 0.000 0.966 207 S CA -0.369 57.840 58.200 0.014 0.000 0.911 207 S CB -0.346 62.861 63.200 0.011 0.000 0.780 207 S HN 0.299 nan 8.310 nan 0.000 0.514 208 L N 1.106 122.342 121.223 0.022 0.000 2.370 208 L HA 0.614 4.954 4.340 -0.001 0.000 0.266 208 L C -0.482 176.411 176.870 0.038 0.000 1.002 208 L CA -0.498 54.359 54.840 0.029 0.000 0.818 208 L CB 2.253 44.325 42.059 0.020 0.000 1.325 208 L HN 0.193 nan 8.230 nan 0.000 0.418 209 E N 2.042 122.273 120.200 0.052 0.000 2.216 209 E HA 0.575 4.925 4.350 -0.001 0.000 0.260 209 E C -1.869 174.775 176.600 0.074 0.000 0.880 209 E CA -0.457 55.985 56.400 0.069 0.000 0.765 209 E CB 2.340 32.095 29.700 0.091 0.000 1.174 209 E HN 0.300 nan 8.360 nan 0.000 0.417 210 V N 2.344 122.294 119.914 0.061 0.000 2.789 210 V HA 0.901 5.021 4.120 -0.001 0.000 0.311 210 V C -0.652 175.461 176.094 0.033 0.000 1.073 210 V CA -0.477 61.856 62.300 0.056 0.000 0.921 210 V CB 1.681 33.514 31.823 0.017 0.000 1.009 210 V HN 0.811 nan 8.190 nan 0.000 0.426 211 A N 3.286 126.138 122.820 0.055 0.000 2.608 211 A HA 0.938 5.258 4.320 -0.001 0.000 0.292 211 A C -1.185 176.423 177.584 0.040 0.000 1.066 211 A CA -0.329 51.660 52.037 -0.079 0.000 0.676 211 A CB 2.043 20.869 19.000 -0.290 0.000 1.277 211 A HN 1.688 nan 8.150 nan 0.000 0.413 212 V N -1.342 118.515 119.914 -0.094 0.000 3.001 212 V HA 0.806 4.926 4.120 -0.001 0.000 0.314 212 V C -0.704 175.432 176.094 0.069 0.000 1.099 212 V CA -0.870 61.464 62.300 0.056 0.000 0.989 212 V CB 1.810 33.702 31.823 0.115 0.000 1.040 212 V HN 0.805 nan 8.190 nan 0.000 0.434 213 L N 2.530 123.865 121.223 0.187 0.000 2.321 213 L HA 0.446 4.785 4.340 -0.001 0.000 0.272 213 L C -0.479 176.468 176.870 0.129 0.000 1.050 213 L CA -0.196 54.775 54.840 0.217 0.000 0.893 213 L CB 0.854 43.074 42.059 0.267 0.000 1.272 213 L HN 0.808 nan 8.230 nan 0.000 0.435 214 D N 2.614 123.080 120.400 0.110 0.000 2.374 214 D HA 0.175 4.814 4.640 -0.001 0.000 0.240 214 D C 1.009 177.348 176.300 0.065 0.000 1.229 214 D CA -0.081 53.968 54.000 0.081 0.000 0.895 214 D CB 1.810 42.663 40.800 0.088 0.000 1.046 214 D HN 0.529 nan 8.370 nan 0.000 0.498 215 A N 4.162 126.995 122.820 0.022 0.000 2.225 215 A HA -0.183 4.137 4.320 -0.001 0.000 0.215 215 A C 1.813 179.469 177.584 0.120 0.000 1.164 215 A CA 0.837 52.901 52.037 0.045 0.000 0.710 215 A CB -0.379 18.612 19.000 -0.015 0.000 0.780 215 A HN 0.591 nan 8.150 nan 0.000 0.473 216 N N -0.608 118.166 118.700 0.123 0.000 2.353 216 N HA 0.004 4.743 4.740 -0.001 0.000 0.185 216 N C 0.438 176.078 175.510 0.216 0.000 1.098 216 N CA -0.034 53.147 53.050 0.219 0.000 0.872 216 N CB 0.063 38.636 38.487 0.145 0.000 0.970 216 N HN 0.120 nan 8.380 nan 0.000 0.467 217 R N 0.728 121.296 120.500 0.113 0.000 2.490 217 R HA 0.140 4.479 4.340 -0.001 0.000 0.280 217 R C -1.573 174.665 176.300 -0.103 0.000 1.077 217 R CA -1.565 54.537 56.100 0.003 0.000 1.065 217 R CB 0.238 30.556 30.300 0.029 0.000 1.003 217 R HN 0.137 nan 8.270 nan 0.000 0.470 218 P HA -0.068 nan 4.420 nan 0.000 0.215 218 P C 0.854 178.079 177.300 -0.124 0.000 1.157 218 P CA 1.448 64.275 63.100 -0.456 0.000 0.863 218 P CB 0.374 31.846 31.700 -0.380 0.000 0.787 219 R N -2.137 118.332 120.500 -0.052 0.000 2.977 219 R HA 0.217 4.556 4.340 -0.001 0.000 0.161 219 R C 0.299 176.611 176.300 0.021 0.000 0.805 219 R CA -0.081 56.028 56.100 0.015 0.000 1.044 219 R CB 0.578 30.880 30.300 0.005 0.000 1.433 219 R HN -0.109 nan 8.270 nan 0.000 0.570 220 R N 0.872 121.380 120.500 0.013 0.000 2.196 220 R HA 0.314 4.654 4.340 -0.001 0.000 0.340 220 R C 0.250 176.600 176.300 0.084 0.000 1.043 220 R CA 0.212 56.339 56.100 0.044 0.000 0.883 220 R CB 1.661 31.985 30.300 0.039 0.000 1.078 220 R HN 0.326 nan 8.270 nan 0.000 0.462 221 A N 4.453 127.345 122.820 0.120 0.000 2.016 221 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 221 A C 0.553 178.255 177.584 0.197 0.000 1.162 221 A CA 0.273 52.394 52.037 0.141 0.000 0.662 221 A CB 0.007 19.087 19.000 0.135 0.000 0.812 221 A HN 0.640 nan 8.150 nan 0.000 0.450 222 F N 1.410 121.422 119.950 0.103 0.000 2.543 222 F HA 0.389 4.916 4.527 -0.001 0.000 0.375 222 F C 0.707 176.569 175.800 0.103 0.000 1.075 222 F CA 0.265 58.343 58.000 0.130 0.000 1.225 222 F CB 0.282 39.354 39.000 0.121 0.000 1.099 222 F HN 0.058 nan 8.300 nan 0.000 0.561 223 R N 6.200 126.459 120.500 -0.403 0.000 2.533 223 R HA 0.345 4.685 4.340 -0.001 0.000 0.288 223 R C -0.951 175.115 176.300 -0.391 0.000 1.039 223 R CA -0.933 55.028 56.100 -0.232 0.000 0.909 223 R CB 1.630 31.881 30.300 -0.081 0.000 1.195 223 R HN 0.733 nan 8.270 nan 0.000 0.438 224 R N 3.568 123.940 120.500 -0.212 0.000 2.357 224 R HA 0.395 4.734 4.340 -0.001 0.000 0.296 224 R C -0.153 176.111 176.300 -0.060 0.000 1.052 224 R CA -0.261 55.760 56.100 -0.131 0.000 0.988 224 R CB 0.991 31.300 30.300 0.016 0.000 1.025 224 R HN 0.441 nan 8.270 nan 0.000 0.469 225 I N 3.335 123.876 120.570 -0.049 0.000 2.371 225 I HA 0.172 4.342 4.170 -0.001 0.000 0.282 225 I C 0.323 176.436 176.117 -0.006 0.000 1.031 225 I CA -0.287 60.998 61.300 -0.026 0.000 1.180 225 I CB 1.277 39.256 38.000 -0.035 0.000 1.336 225 I HN 0.676 nan 8.210 nan 0.000 0.467 226 T N 1.342 115.898 114.554 0.003 0.000 2.910 226 T HA 0.811 5.161 4.350 -0.001 0.000 0.287 226 T C 0.784 175.489 174.700 0.008 0.000 1.050 226 T CA -0.080 62.026 62.100 0.011 0.000 1.011 226 T CB 1.738 70.620 68.868 0.022 0.000 1.195 226 T HN 0.777 nan 8.240 nan 0.000 0.540 227 G N 1.660 110.466 108.800 0.010 0.000 2.652 227 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.318 227 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.318 227 G C 1.338 176.240 174.900 0.003 0.000 1.295 227 G CA 2.158 47.262 45.100 0.007 0.000 0.999 227 G HN 1.960 nan 8.290 nan 0.000 0.548 228 S N 0.206 115.907 115.700 0.003 0.000 2.400 228 S HA 0.119 4.588 4.470 -0.001 0.000 0.232 228 S C 2.625 177.225 174.600 -0.001 0.000 1.025 228 S CA 2.239 60.440 58.200 0.001 0.000 0.993 228 S CB -0.604 62.597 63.200 0.002 0.000 0.808 228 S HN 1.937 nan 8.310 nan 0.000 0.478 229 A N 1.282 124.102 122.820 -0.000 0.000 2.015 229 A HA 0.198 4.518 4.320 -0.001 0.000 0.219 229 A C 2.142 179.721 177.584 -0.008 0.000 1.163 229 A CA 1.221 53.257 52.037 -0.003 0.000 0.646 229 A CB -0.581 18.418 19.000 -0.001 0.000 0.806 229 A HN 0.485 nan 8.150 nan 0.000 0.448 230 L N -0.782 120.437 121.223 -0.007 0.000 2.162 230 L HA 0.016 4.356 4.340 -0.001 0.000 0.205 230 L C 2.252 179.115 176.870 -0.012 0.000 1.086 230 L CA 2.073 56.906 54.840 -0.012 0.000 0.778 230 L CB -0.562 41.493 42.059 -0.007 0.000 0.928 230 L HN 0.481 nan 8.230 nan 0.000 0.446 231 Q N -0.999 118.796 119.800 -0.008 0.000 2.230 231 Q HA -0.061 4.278 4.340 -0.001 0.000 0.202 231 Q C 2.139 178.133 176.000 -0.010 0.000 0.963 231 Q CA 1.134 56.932 55.803 -0.008 0.000 0.866 231 Q CB -0.057 28.678 28.738 -0.005 0.000 0.931 231 Q HN 0.663 nan 8.270 nan 0.000 0.452 232 A N 0.240 123.055 122.820 -0.009 0.000 1.930 232 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 232 A C 1.672 179.248 177.584 -0.014 0.000 1.175 232 A CA 0.917 52.948 52.037 -0.009 0.000 0.627 232 A CB -0.328 18.668 19.000 -0.007 0.000 0.815 232 A HN 0.379 nan 8.150 nan 0.000 0.443 233 L N -1.062 120.150 121.223 -0.018 0.000 2.612 233 L HA 0.253 4.592 4.340 -0.001 0.000 0.230 233 L C 0.218 177.070 176.870 -0.031 0.000 1.140 233 L CA -0.178 54.646 54.840 -0.027 0.000 0.896 233 L CB -0.067 41.971 42.059 -0.035 0.000 1.065 233 L HN 0.336 nan 8.230 nan 0.000 0.447 234 L N 0.000 121.209 121.223 -0.024 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 234 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 234 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502